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 3i56_1_W DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR 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 0.000 176.257 176.300 -0.072 0.000 1.140 1 M CA 0.000 55.187 55.300 -0.189 0.000 0.988 1 M CB 0.000 32.520 32.600 -0.134 0.000 1.302 2 H N 1.780 120.823 119.070 -0.045 0.000 2.573 2 H HA 0.854 5.409 4.556 -0.000 0.000 0.351 2 H C -0.219 175.101 175.328 -0.014 0.000 1.163 2 H CA -0.833 55.223 56.048 0.014 0.000 1.205 2 H CB 2.037 31.845 29.762 0.077 0.000 1.605 2 H HN 0.739 nan 8.280 nan 0.000 0.525 3 A N 3.470 126.381 122.820 0.153 0.000 2.258 3 A HA 0.371 4.691 4.320 -0.000 0.000 0.316 3 A C -0.656 176.974 177.584 0.077 0.000 1.279 3 A CA -0.587 51.489 52.037 0.065 0.000 0.876 3 A CB 0.166 19.183 19.000 0.029 0.000 1.170 3 A HN 0.539 nan 8.150 nan 0.000 0.520 4 L N 3.059 124.316 121.223 0.057 0.000 2.312 4 L HA 0.539 4.879 4.340 -0.000 0.000 0.281 4 L C -0.822 176.083 176.870 0.058 0.000 1.070 4 L CA -0.627 54.256 54.840 0.072 0.000 0.805 4 L CB 1.695 43.775 42.059 0.035 0.000 1.174 4 L HN 0.431 nan 8.230 nan 0.000 0.434 5 V N 3.430 123.386 119.914 0.070 0.000 2.482 5 V HA 0.194 4.314 4.120 -0.000 0.000 0.295 5 V C -0.118 176.031 176.094 0.091 0.000 1.026 5 V CA -0.664 61.677 62.300 0.069 0.000 0.856 5 V CB 1.630 33.477 31.823 0.039 0.000 1.001 5 V HN 0.744 nan 8.190 nan 0.000 0.424 6 Q N 3.634 123.497 119.800 0.104 0.000 2.281 6 Q HA 0.340 4.680 4.340 -0.000 0.000 0.267 6 Q C 0.132 176.200 176.000 0.113 0.000 1.053 6 Q CA 0.125 55.995 55.803 0.111 0.000 0.905 6 Q CB 0.778 29.571 28.738 0.091 0.000 1.195 6 Q HN 0.800 nan 8.270 nan 0.000 0.398 7 L N 3.253 124.543 121.223 0.113 0.000 2.701 7 L HA 0.311 4.651 4.340 -0.000 0.000 0.238 7 L C 0.340 177.276 176.870 0.110 0.000 1.106 7 L CA 0.116 55.016 54.840 0.101 0.000 0.898 7 L CB 0.395 42.472 42.059 0.029 0.000 1.188 7 L HN 0.513 nan 8.230 nan 0.000 0.508 8 R N -0.261 120.327 120.500 0.147 0.000 2.599 8 R HA 0.481 4.821 4.340 -0.000 0.000 0.295 8 R C 0.172 176.572 176.300 0.168 0.000 0.963 8 R CA -0.511 55.698 56.100 0.181 0.000 0.883 8 R CB 1.848 32.318 30.300 0.283 0.000 1.171 8 R HN -0.031 nan 8.270 nan 0.000 0.450 9 G N 0.610 109.480 108.800 0.117 0.000 2.712 9 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.258 9 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.258 9 G C 0.609 175.520 174.900 0.019 0.000 1.241 9 G CA -0.218 44.918 45.100 0.060 0.000 0.923 9 G HN 0.841 nan 8.290 nan 0.000 0.548 10 E N -1.657 118.534 120.200 -0.015 0.000 2.250 10 E HA 0.026 4.376 4.350 -0.000 0.000 0.192 10 E C 0.665 177.227 176.600 -0.063 0.000 0.986 10 E CA -0.120 56.244 56.400 -0.059 0.000 0.849 10 E CB -0.101 29.576 29.700 -0.038 0.000 0.797 10 E HN 0.144 nan 8.360 nan 0.000 0.482 11 V N 3.169 123.064 119.914 -0.031 0.000 2.599 11 V HA -0.076 4.044 4.120 -0.000 0.000 0.300 11 V C 0.399 176.473 176.094 -0.033 0.000 1.034 11 V CA 0.276 62.558 62.300 -0.029 0.000 1.115 11 V CB 0.097 31.912 31.823 -0.014 0.000 0.934 11 V HN 0.461 nan 8.190 nan 0.000 0.485 12 N N 0.595 119.262 118.700 -0.054 0.000 2.936 12 N HA -0.220 4.520 4.740 -0.000 0.000 0.236 12 N C 0.088 175.519 175.510 -0.132 0.000 0.930 12 N CA 1.593 54.600 53.050 -0.073 0.000 0.966 12 N CB -0.782 37.685 38.487 -0.033 0.000 1.090 12 N HN 0.821 nan 8.380 nan 0.000 0.592 13 M N 2.290 121.793 119.600 -0.162 0.000 2.233 13 M HA 0.092 4.572 4.480 -0.000 0.000 0.350 13 M C 0.449 176.588 176.300 -0.268 0.000 1.176 13 M CA -0.144 54.964 55.300 -0.320 0.000 1.150 13 M CB 0.562 32.871 32.600 -0.484 0.000 1.530 13 M HN 0.020 nan 8.290 nan 0.000 0.459 14 H N 3.422 122.377 119.070 -0.192 0.000 2.948 14 H HA -0.007 4.549 4.556 -0.000 0.000 0.351 14 H C 0.899 176.146 175.328 -0.134 0.000 1.079 14 H CA 0.759 56.738 56.048 -0.114 0.000 1.407 14 H CB 0.670 30.390 29.762 -0.070 0.000 1.373 14 H HN 0.803 nan 8.280 nan 0.000 0.605 15 T N 1.401 115.989 114.554 0.056 0.000 2.821 15 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 15 T C 1.412 176.102 174.700 -0.017 0.000 1.046 15 T CA 1.425 63.523 62.100 -0.002 0.000 1.139 15 T CB -0.066 68.805 68.868 0.006 0.000 0.871 15 T HN 0.682 nan 8.240 nan 0.000 0.454 16 D N 1.187 121.583 120.400 -0.006 0.000 2.269 16 D HA -0.032 4.608 4.640 -0.000 0.000 0.208 16 D C 1.830 178.105 176.300 -0.043 0.000 0.963 16 D CA 0.558 54.540 54.000 -0.031 0.000 0.864 16 D CB -0.535 40.239 40.800 -0.044 0.000 0.936 16 D HN 0.408 nan 8.370 nan 0.000 0.505 17 I N -0.252 120.288 120.570 -0.050 0.000 2.400 17 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 17 I C 2.615 178.655 176.117 -0.128 0.000 1.109 17 I CA 0.516 61.764 61.300 -0.087 0.000 1.425 17 I CB -0.206 37.705 38.000 -0.148 0.000 1.094 17 I HN -0.009 nan 8.210 nan 0.000 0.425 18 Q N 1.427 121.142 119.800 -0.141 0.000 2.061 18 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 18 Q C 1.683 177.619 176.000 -0.107 0.000 0.984 18 Q CA 1.997 57.719 55.803 -0.136 0.000 0.846 18 Q CB -0.037 28.635 28.738 -0.111 0.000 0.902 18 Q HN 0.374 nan 8.270 nan 0.000 0.421 19 D N -0.923 119.431 120.400 -0.077 0.000 2.219 19 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 19 D C 1.574 177.833 176.300 -0.069 0.000 0.970 19 D CA 1.499 55.461 54.000 -0.064 0.000 0.851 19 D CB 0.001 40.776 40.800 -0.041 0.000 0.943 19 D HN 0.347 nan 8.370 nan 0.000 0.488 20 T N 1.004 115.519 114.554 -0.066 0.000 2.812 20 T HA -0.010 4.340 4.350 -0.000 0.000 0.264 20 T C 2.235 176.896 174.700 -0.065 0.000 1.042 20 T CA 0.346 62.414 62.100 -0.053 0.000 1.140 20 T CB -0.046 68.800 68.868 -0.038 0.000 0.870 20 T HN 0.117 nan 8.240 nan 0.000 0.445 21 L N 0.682 121.850 121.223 -0.092 0.000 2.141 21 L HA -0.033 4.307 4.340 -0.000 0.000 0.209 21 L C 2.626 179.366 176.870 -0.218 0.000 1.094 21 L CA 1.222 55.991 54.840 -0.118 0.000 0.763 21 L CB -0.413 41.576 42.059 -0.116 0.000 0.908 21 L HN 0.327 nan 8.230 nan 0.000 0.437 22 E N -0.465 119.581 120.200 -0.256 0.000 2.216 22 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 22 E C 2.203 178.689 176.600 -0.188 0.000 0.988 22 E CA 0.865 57.018 56.400 -0.413 0.000 0.834 22 E CB 0.005 29.558 29.700 -0.244 0.000 0.772 22 E HN 0.505 nan 8.360 nan 0.000 0.479 23 M N 0.217 119.763 119.600 -0.090 0.000 2.419 23 M HA -0.030 4.450 4.480 -0.000 0.000 0.264 23 M C 1.340 177.646 176.300 0.011 0.000 1.082 23 M CA 0.891 56.178 55.300 -0.022 0.000 1.119 23 M CB 0.311 32.898 32.600 -0.021 0.000 1.398 23 M HN 0.041 nan 8.290 nan 0.000 0.453 24 L N 0.616 121.831 121.223 -0.013 0.000 2.783 24 L HA 0.138 4.478 4.340 -0.000 0.000 0.236 24 L C 0.086 176.958 176.870 0.003 0.000 1.225 24 L CA -0.304 54.550 54.840 0.025 0.000 1.026 24 L CB -0.531 41.541 42.059 0.021 0.000 1.314 24 L HN 0.371 nan 8.230 nan 0.000 0.489 25 N N 1.094 119.795 118.700 0.002 0.000 2.693 25 N HA -0.249 4.491 4.740 -0.000 0.000 0.249 25 N C -0.015 175.544 175.510 0.082 0.000 1.119 25 N CA 1.013 54.114 53.050 0.084 0.000 0.717 25 N CB -1.047 37.501 38.487 0.102 0.000 1.071 25 N HN 0.457 nan 8.380 nan 0.000 0.555 26 I N 0.353 120.862 120.570 -0.102 0.000 2.405 26 I HA 0.180 4.350 4.170 -0.000 0.000 0.280 26 I C 0.590 176.562 176.117 -0.241 0.000 1.027 26 I CA -0.553 60.727 61.300 -0.032 0.000 1.161 26 I CB 0.546 38.553 38.000 0.012 0.000 1.300 26 I HN -0.027 nan 8.210 nan 0.000 0.463 27 H N 5.050 124.035 119.070 -0.141 0.000 2.648 27 H HA 0.342 4.898 4.556 -0.000 0.000 0.265 27 H C -0.361 174.802 175.328 -0.275 0.000 0.961 27 H CA 0.135 56.026 56.048 -0.261 0.000 1.185 27 H CB 0.198 29.739 29.762 -0.367 0.000 1.449 27 H HN 0.508 nan 8.280 nan 0.000 0.523 28 H N -1.188 117.717 119.070 -0.274 0.000 2.908 28 H HA 0.352 4.908 4.556 -0.000 0.000 0.350 28 H C -0.284 174.896 175.328 -0.247 0.000 1.217 28 H CA -1.232 54.592 56.048 -0.373 0.000 1.168 28 H CB 0.644 30.006 29.762 -0.667 0.000 1.891 28 H HN -0.161 nan 8.280 nan 0.000 0.566 29 V N 1.964 121.886 119.914 0.013 0.000 2.775 29 V HA 0.018 4.138 4.120 -0.000 0.000 0.299 29 V C 0.446 176.604 176.094 0.106 0.000 1.062 29 V CA -0.090 62.244 62.300 0.056 0.000 1.063 29 V CB 0.356 32.209 31.823 0.049 0.000 0.994 29 V HN 0.852 nan 8.190 nan 0.000 0.483 30 N N 0.850 119.635 118.700 0.141 0.000 2.909 30 N HA -0.182 4.558 4.740 -0.000 0.000 0.242 30 N C 0.139 175.798 175.510 0.248 0.000 0.975 30 N CA 1.019 54.170 53.050 0.168 0.000 0.921 30 N CB -1.521 37.043 38.487 0.128 0.000 1.112 30 N HN 0.888 nan 8.380 nan 0.000 0.581 31 H N -0.508 118.602 119.070 0.067 0.000 2.511 31 H HA 0.447 5.003 4.556 -0.000 0.000 0.346 31 H C 0.063 175.409 175.328 0.031 0.000 1.128 31 H CA -0.022 56.055 56.048 0.048 0.000 1.342 31 H CB 1.607 31.395 29.762 0.043 0.000 1.470 31 H HN 0.273 nan 8.280 nan 0.000 0.546 32 C N 3.239 122.570 119.300 0.053 0.000 2.547 32 C HA 0.463 4.923 4.460 -0.000 0.000 0.313 32 C C 0.056 175.044 174.990 -0.004 0.000 1.191 32 C CA -0.207 58.826 59.018 0.025 0.000 1.474 32 C CB 1.120 28.864 27.740 0.007 0.000 2.081 32 C HN 0.858 nan 8.230 nan 0.000 0.476 33 T N 4.953 119.509 114.554 0.003 0.000 2.916 33 T HA 0.638 4.988 4.350 -0.000 0.000 0.292 33 T C -1.195 173.486 174.700 -0.031 0.000 1.055 33 T CA -0.506 61.584 62.100 -0.017 0.000 1.009 33 T CB 1.013 69.875 68.868 -0.010 0.000 1.118 33 T HN 0.686 nan 8.240 nan 0.000 0.497 34 L N 3.997 125.187 121.223 -0.055 0.000 2.297 34 L HA 0.569 4.909 4.340 -0.000 0.000 0.277 34 L C -0.060 176.720 176.870 -0.151 0.000 1.040 34 L CA -0.986 53.808 54.840 -0.077 0.000 0.867 34 L CB 1.255 43.272 42.059 -0.069 0.000 1.244 34 L HN 0.359 nan 8.230 nan 0.000 0.433 35 V N 5.926 125.729 119.914 -0.185 0.000 2.439 35 V HA 0.525 4.645 4.120 -0.000 0.000 0.282 35 V C -2.166 173.680 176.094 -0.413 0.000 1.039 35 V CA -1.867 60.200 62.300 -0.387 0.000 0.913 35 V CB 2.089 33.725 31.823 -0.312 0.000 0.983 35 V HN 0.418 nan 8.190 nan 0.000 0.460 36 P HA 0.268 nan 4.420 nan 0.000 0.274 36 P C -1.085 176.039 177.300 -0.293 0.000 1.256 36 P CA -0.231 62.643 63.100 -0.377 0.000 0.795 36 P CB 0.468 31.989 31.700 -0.299 0.000 1.038 37 E N 0.511 120.591 120.200 -0.200 0.000 2.042 37 E HA 0.240 4.590 4.350 -0.000 0.000 0.260 37 E C -0.407 176.179 176.600 -0.024 0.000 0.975 37 E CA -0.157 56.152 56.400 -0.152 0.000 0.799 37 E CB 0.260 29.809 29.700 -0.251 0.000 1.131 37 E HN 0.399 nan 8.360 nan 0.000 0.423 38 T N 0.473 115.073 114.554 0.077 0.000 2.804 38 T HA 0.156 4.506 4.350 -0.000 0.000 0.272 38 T C 0.468 175.205 174.700 0.062 0.000 0.986 38 T CA -0.770 61.385 62.100 0.091 0.000 0.999 38 T CB 1.039 70.007 68.868 0.166 0.000 1.307 38 T HN 0.146 nan 8.240 nan 0.000 0.586 39 D N 0.519 120.937 120.400 0.030 0.000 2.149 39 D HA 0.117 4.756 4.640 -0.000 0.000 0.206 39 D C 2.226 178.526 176.300 -0.000 0.000 0.967 39 D CA 1.060 55.068 54.000 0.013 0.000 0.848 39 D CB -0.576 40.224 40.800 -0.001 0.000 0.998 39 D HN 0.517 nan 8.370 nan 0.000 0.474 40 A N -0.062 122.735 122.820 -0.037 0.000 1.933 40 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 40 A C 2.014 179.529 177.584 -0.115 0.000 1.175 40 A CA 1.176 53.145 52.037 -0.114 0.000 0.628 40 A CB -1.034 17.839 19.000 -0.212 0.000 0.814 40 A HN 0.316 nan 8.150 nan 0.000 0.444 41 Y N -1.459 118.815 120.300 -0.043 0.000 2.395 41 Y HA 0.002 4.552 4.550 -0.000 0.000 0.293 41 Y C 2.661 178.520 175.900 -0.069 0.000 1.123 41 Y CA 1.005 59.072 58.100 -0.056 0.000 1.227 41 Y CB 0.047 38.471 38.460 -0.059 0.000 1.012 41 Y HN 0.210 nan 8.280 nan 0.000 0.552 42 R N -0.297 120.263 120.500 0.100 0.000 2.119 42 R HA -0.058 4.282 4.340 -0.000 0.000 0.222 42 R C 2.413 178.717 176.300 0.006 0.000 1.088 42 R CA 0.954 57.076 56.100 0.036 0.000 0.984 42 R CB -0.430 29.897 30.300 0.045 0.000 0.884 42 R HN 0.366 nan 8.270 nan 0.000 0.447 43 G N 0.150 108.953 108.800 0.006 0.000 2.443 43 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 43 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 43 G C 1.346 176.237 174.900 -0.014 0.000 1.131 43 G CA 0.355 45.450 45.100 -0.007 0.000 0.775 43 G HN 0.185 nan 8.290 nan 0.000 0.547 44 M N 0.547 120.141 119.600 -0.010 0.000 2.123 44 M HA -0.011 4.468 4.480 -0.000 0.000 0.263 44 M C 2.791 179.069 176.300 -0.037 0.000 1.069 44 M CA 1.277 56.571 55.300 -0.010 0.000 1.133 44 M CB -0.220 32.395 32.600 0.026 0.000 1.356 44 M HN 0.204 nan 8.290 nan 0.000 0.415 45 V N -2.026 117.831 119.914 -0.095 0.000 2.809 45 V HA 0.013 4.133 4.120 -0.000 0.000 0.256 45 V C 2.160 178.127 176.094 -0.212 0.000 1.080 45 V CA 1.487 63.636 62.300 -0.251 0.000 1.102 45 V CB -1.448 30.035 31.823 -0.567 0.000 0.705 45 V HN 0.341 nan 8.190 nan 0.000 0.475 46 A N 0.349 123.114 122.820 -0.092 0.000 1.968 46 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 46 A C 2.353 179.963 177.584 0.043 0.000 1.169 46 A CA 1.685 53.725 52.037 0.005 0.000 0.638 46 A CB -0.462 18.552 19.000 0.023 0.000 0.812 46 A HN 0.579 nan 8.150 nan 0.000 0.446 47 K N -0.400 120.016 120.400 0.028 0.000 2.296 47 K HA 0.066 4.386 4.320 -0.000 0.000 0.200 47 K C 0.873 177.538 176.600 0.109 0.000 1.048 47 K CA 0.944 57.263 56.287 0.053 0.000 0.966 47 K CB 0.100 32.611 32.500 0.019 0.000 0.754 47 K HN 0.270 nan 8.250 nan 0.000 0.466 48 V N 1.262 121.234 119.914 0.097 0.000 3.660 48 V HA -0.078 4.042 4.120 -0.000 0.000 0.276 48 V C 1.714 177.944 176.094 0.227 0.000 1.317 48 V CA 0.241 62.644 62.300 0.171 0.000 1.097 48 V CB -0.173 31.699 31.823 0.081 0.000 0.863 48 V HN 0.422 nan 8.190 nan 0.000 0.438 49 N N 1.850 120.659 118.700 0.182 0.000 2.139 49 N HA -0.287 4.453 4.740 -0.000 0.000 0.199 49 N C 1.163 176.763 175.510 0.151 0.000 1.003 49 N CA 2.337 55.534 53.050 0.246 0.000 0.892 49 N CB 0.022 38.635 38.487 0.211 0.000 1.039 49 N HN 0.552 nan 8.380 nan 0.000 0.461 50 D N -1.456 118.963 120.400 0.032 0.000 2.349 50 D HA -0.022 4.618 4.640 -0.000 0.000 0.215 50 D C 0.423 176.420 176.300 -0.504 0.000 1.016 50 D CA 0.392 54.234 54.000 -0.262 0.000 0.870 50 D CB -0.056 40.487 40.800 -0.429 0.000 0.917 50 D HN 0.375 nan 8.370 nan 0.000 0.524 51 F N 0.334 120.316 119.950 0.054 0.000 2.683 51 F HA 0.231 4.758 4.527 -0.000 0.000 0.306 51 F C 0.457 176.287 175.800 0.049 0.000 1.102 51 F CA -0.317 57.705 58.000 0.037 0.000 1.244 51 F CB 0.987 40.005 39.000 0.030 0.000 1.029 51 F HN -0.293 nan 8.300 nan 0.000 0.545 52 V N -0.344 119.688 119.914 0.196 0.000 3.105 52 V HA 0.896 5.016 4.120 -0.000 0.000 0.311 52 V C -1.366 174.835 176.094 0.178 0.000 1.287 52 V CA -1.012 61.400 62.300 0.187 0.000 1.066 52 V CB 2.265 34.214 31.823 0.210 0.000 1.105 52 V HN -0.084 nan 8.190 nan 0.000 0.462 53 A N 2.000 124.919 122.820 0.166 0.000 2.414 53 A HA 0.855 5.175 4.320 -0.000 0.000 0.286 53 A C -1.159 176.468 177.584 0.071 0.000 1.073 53 A CA -0.352 51.720 52.037 0.058 0.000 0.727 53 A CB 0.863 19.808 19.000 -0.092 0.000 1.215 53 A HN 1.297 nan 8.150 nan 0.000 0.430 54 F N 0.879 120.768 119.950 -0.102 0.000 2.664 54 F HA 1.000 5.527 4.527 -0.000 0.000 0.329 54 F C 0.300 175.985 175.800 -0.191 0.000 1.090 54 F CA -0.508 57.406 58.000 -0.143 0.000 0.978 54 F CB 1.493 40.431 39.000 -0.104 0.000 1.378 54 F HN 1.329 nan 8.300 nan 0.000 0.495 55 G N 0.288 109.052 108.800 -0.061 0.000 2.350 55 G HA2 0.246 4.206 3.960 -0.000 0.000 0.304 55 G HA3 0.246 4.206 3.960 -0.000 0.000 0.304 55 G C -2.348 172.560 174.900 0.013 0.000 1.421 55 G CA -1.095 43.884 45.100 -0.202 0.000 0.934 55 G HN 1.026 nan 8.290 nan 0.000 0.632 56 E N 1.344 121.619 120.200 0.125 0.000 2.194 56 E HA 0.471 4.821 4.350 -0.000 0.000 0.284 56 E C -1.927 174.721 176.600 0.080 0.000 1.035 56 E CA -1.798 54.718 56.400 0.192 0.000 0.836 56 E CB 1.329 31.158 29.700 0.215 0.000 1.070 56 E HN 0.266 nan 8.360 nan 0.000 0.401 57 P HA 0.036 nan 4.420 nan 0.000 0.276 57 P C -0.830 176.487 177.300 0.029 0.000 1.252 57 P CA -0.506 62.611 63.100 0.028 0.000 0.802 57 P CB 1.198 32.907 31.700 0.016 0.000 1.035 58 S N 0.034 115.749 115.700 0.024 0.000 2.585 58 S HA 0.113 4.583 4.470 -0.000 0.000 0.277 58 S C 1.378 175.995 174.600 0.028 0.000 1.241 58 S CA -0.320 57.897 58.200 0.029 0.000 1.041 58 S CB 1.310 64.526 63.200 0.026 0.000 0.987 58 S HN 0.435 nan 8.310 nan 0.000 0.512 59 Q N 1.304 121.128 119.800 0.040 0.000 2.133 59 Q HA -0.236 4.104 4.340 -0.000 0.000 0.208 59 Q C 1.729 177.750 176.000 0.034 0.000 0.991 59 Q CA 2.482 58.314 55.803 0.049 0.000 0.867 59 Q CB -0.434 28.351 28.738 0.078 0.000 0.911 59 Q HN 0.906 nan 8.270 nan 0.000 0.417 60 E N -1.164 119.053 120.200 0.028 0.000 2.077 60 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 60 E C 1.963 178.572 176.600 0.015 0.000 0.989 60 E CA 1.689 58.101 56.400 0.020 0.000 0.800 60 E CB -0.091 29.619 29.700 0.018 0.000 0.746 60 E HN 0.455 nan 8.360 nan 0.000 0.452 61 T N 1.576 116.138 114.554 0.014 0.000 2.812 61 T HA -0.097 4.253 4.350 -0.000 0.000 0.264 61 T C 1.869 176.572 174.700 0.005 0.000 1.042 61 T CA 0.501 62.606 62.100 0.009 0.000 1.140 61 T CB -0.183 68.690 68.868 0.009 0.000 0.870 61 T HN 0.007 nan 8.240 nan 0.000 0.445 62 L N 1.468 122.695 121.223 0.006 0.000 2.083 62 L HA -0.035 4.305 4.340 -0.000 0.000 0.209 62 L C 2.292 179.161 176.870 -0.001 0.000 1.083 62 L CA 1.747 56.587 54.840 -0.001 0.000 0.752 62 L CB -0.578 41.479 42.059 -0.004 0.000 0.899 62 L HN 0.241 nan 8.230 nan 0.000 0.433 63 E N -1.284 118.921 120.200 0.007 0.000 2.051 63 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 63 E C 1.935 178.537 176.600 0.004 0.000 0.991 63 E CA 1.877 58.283 56.400 0.010 0.000 0.799 63 E CB -0.201 29.509 29.700 0.018 0.000 0.748 63 E HN 0.536 nan 8.360 nan 0.000 0.449 64 T N 0.718 115.274 114.554 0.003 0.000 2.720 64 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 64 T C 2.079 176.773 174.700 -0.009 0.000 1.037 64 T CA 1.179 63.278 62.100 -0.002 0.000 1.144 64 T CB -0.253 68.615 68.868 -0.001 0.000 0.864 64 T HN -0.024 nan 8.240 nan 0.000 0.444 65 V N 1.308 121.216 119.914 -0.010 0.000 2.358 65 V HA -0.080 4.040 4.120 -0.000 0.000 0.246 65 V C 2.499 178.576 176.094 -0.028 0.000 1.047 65 V CA 1.368 63.658 62.300 -0.017 0.000 1.035 65 V CB -0.636 31.178 31.823 -0.014 0.000 0.658 65 V HN 0.423 nan 8.190 nan 0.000 0.452 66 L N -0.121 121.086 121.223 -0.026 0.000 2.083 66 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 66 L C 2.707 179.552 176.870 -0.041 0.000 1.083 66 L CA 1.468 56.287 54.840 -0.035 0.000 0.752 66 L CB -0.713 41.334 42.059 -0.019 0.000 0.899 66 L HN 0.374 nan 8.230 nan 0.000 0.433 67 A N -0.963 121.843 122.820 -0.023 0.000 1.877 67 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 67 A C 2.431 179.992 177.584 -0.038 0.000 1.186 67 A CA 2.487 54.512 52.037 -0.020 0.000 0.620 67 A CB -0.846 18.151 19.000 -0.004 0.000 0.822 67 A HN 0.369 nan 8.150 nan 0.000 0.443 68 T N -2.150 112.382 114.554 -0.037 0.000 2.937 68 T HA -0.008 4.342 4.350 -0.000 0.000 0.260 68 T C 1.758 176.425 174.700 -0.054 0.000 1.051 68 T CA 1.051 63.126 62.100 -0.042 0.000 1.141 68 T CB -0.125 68.722 68.868 -0.034 0.000 0.879 68 T HN 0.322 nan 8.240 nan 0.000 0.459 69 R N 0.649 121.114 120.500 -0.059 0.000 2.437 69 R HA 0.498 4.838 4.340 -0.000 0.000 0.257 69 R C 0.608 176.845 176.300 -0.105 0.000 0.927 69 R CA -0.010 56.047 56.100 -0.072 0.000 1.078 69 R CB -0.198 30.070 30.300 -0.055 0.000 1.161 69 R HN 0.376 nan 8.270 nan 0.000 0.529 70 A N 1.619 124.367 122.820 -0.120 0.000 2.388 70 A HA 0.348 4.668 4.320 -0.000 0.000 0.257 70 A C -0.217 177.227 177.584 -0.233 0.000 1.095 70 A CA 0.020 51.960 52.037 -0.161 0.000 0.791 70 A CB 0.539 19.449 19.000 -0.151 0.000 1.029 70 A HN 0.136 nan 8.150 nan 0.000 0.489 71 E N 1.935 121.985 120.200 -0.251 0.000 2.336 71 E HA 0.446 4.796 4.350 -0.000 0.000 0.267 71 E C -2.669 173.715 176.600 -0.360 0.000 0.906 71 E CA -1.913 54.308 56.400 -0.297 0.000 0.781 71 E CB 1.854 31.442 29.700 -0.187 0.000 1.261 71 E HN 0.425 nan 8.360 nan 0.000 0.436 72 P HA 0.011 nan 4.420 nan 0.000 0.277 72 P C 0.430 177.663 177.300 -0.112 0.000 1.276 72 P CA -0.445 62.464 63.100 -0.317 0.000 0.788 72 P CB 0.551 32.140 31.700 -0.185 0.000 1.114 73 L N -0.581 120.637 121.223 -0.008 0.000 2.275 73 L HA 0.004 4.343 4.340 -0.000 0.000 0.215 73 L C 0.356 177.224 176.870 -0.002 0.000 1.119 73 L CA 1.916 56.760 54.840 0.006 0.000 0.790 73 L CB -0.689 41.397 42.059 0.045 0.000 0.919 73 L HN 0.367 nan 8.230 nan 0.000 0.443 74 E N -1.972 118.228 120.200 0.001 0.000 2.321 74 E HA 0.521 4.871 4.350 -0.000 0.000 0.281 74 E C -0.519 176.080 176.600 -0.001 0.000 0.910 74 E CA -0.087 56.314 56.400 0.002 0.000 0.770 74 E CB 1.505 31.217 29.700 0.019 0.000 1.225 74 E HN 0.079 nan 8.360 nan 0.000 0.417 75 G N 2.320 111.113 108.800 -0.013 0.000 2.570 75 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.686 75 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.686 75 G C -0.125 174.750 174.900 -0.042 0.000 1.257 75 G CA -0.514 44.579 45.100 -0.011 0.000 0.846 75 G HN 0.605 nan 8.290 nan 0.000 0.627 76 D N 0.351 120.735 120.400 -0.027 0.000 2.234 76 D HA 0.164 4.804 4.640 -0.000 0.000 0.205 76 D C 1.998 178.258 176.300 -0.066 0.000 0.962 76 D CA 1.221 55.197 54.000 -0.040 0.000 0.855 76 D CB -0.089 40.702 40.800 -0.015 0.000 0.951 76 D HN 1.121 nan 8.370 nan 0.000 0.500 77 A N 2.025 124.814 122.820 -0.052 0.000 2.600 77 A HA -0.121 4.199 4.320 -0.000 0.000 0.253 77 A C -0.137 177.322 177.584 -0.207 0.000 0.997 77 A CA 0.362 52.362 52.037 -0.061 0.000 0.820 77 A CB 0.016 19.048 19.000 0.054 0.000 0.888 77 A HN -0.031 nan 8.150 nan 0.000 0.508 78 D N 1.663 121.993 120.400 -0.116 0.000 2.390 78 D HA 0.308 4.948 4.640 -0.000 0.000 0.249 78 D C -0.004 176.171 176.300 -0.207 0.000 1.144 78 D CA 0.111 54.028 54.000 -0.138 0.000 0.880 78 D CB 1.021 41.797 40.800 -0.040 0.000 1.182 78 D HN 0.196 nan 8.370 nan 0.000 0.451 79 V N 3.805 123.555 119.914 -0.273 0.000 2.322 79 V HA 0.152 4.272 4.120 -0.000 0.000 0.258 79 V C 0.075 176.169 176.094 0.000 0.000 1.074 79 V CA -0.433 61.724 62.300 -0.239 0.000 0.909 79 V CB 0.243 31.839 31.823 -0.380 0.000 1.090 79 V HN 0.506 nan 8.190 nan 0.000 0.486 80 D N 1.961 122.444 120.400 0.138 0.000 2.621 80 D HA 0.314 4.954 4.640 -0.000 0.000 0.255 80 D C 0.667 177.077 176.300 0.184 0.000 1.122 80 D CA -0.837 53.240 54.000 0.130 0.000 1.096 80 D CB 0.700 41.564 40.800 0.108 0.000 1.282 80 D HN 0.112 nan 8.370 nan 0.000 0.619 81 D N -0.499 119.981 120.400 0.133 0.000 2.144 81 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 81 D C 1.393 177.777 176.300 0.139 0.000 0.984 81 D CA 1.063 55.139 54.000 0.128 0.000 0.834 81 D CB 0.109 40.960 40.800 0.086 0.000 0.955 81 D HN 0.604 nan 8.370 nan 0.000 0.465 82 E N -0.559 119.722 120.200 0.136 0.000 2.106 82 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 82 E C 1.960 178.645 176.600 0.142 0.000 0.984 82 E CA 0.496 56.963 56.400 0.111 0.000 0.806 82 E CB -0.027 29.730 29.700 0.094 0.000 0.750 82 E HN 0.305 nan 8.360 nan 0.000 0.458 83 W N 0.492 121.847 121.300 0.092 0.000 2.378 83 W HA -0.209 4.451 4.660 -0.000 0.000 0.313 83 W C 2.021 178.651 176.519 0.186 0.000 1.197 83 W CA 1.437 58.877 57.345 0.159 0.000 1.304 83 W CB -0.398 29.119 29.460 0.096 0.000 1.148 83 W HN -0.139 nan 8.180 nan 0.000 0.494 84 V N 1.502 121.688 119.914 0.452 0.000 2.231 84 V HA -0.394 3.726 4.120 -0.000 0.000 0.248 84 V C 2.512 178.681 176.094 0.124 0.000 1.054 84 V CA 2.615 65.125 62.300 0.350 0.000 1.015 84 V CB -1.925 30.080 31.823 0.304 0.000 0.638 84 V HN 0.356 nan 8.190 nan 0.000 0.444 85 A N -0.412 122.457 122.820 0.082 0.000 1.903 85 A HA -0.323 3.997 4.320 -0.000 0.000 0.219 85 A C 2.134 179.659 177.584 -0.099 0.000 1.191 85 A CA 2.419 54.459 52.037 0.004 0.000 0.638 85 A CB -0.592 18.414 19.000 0.011 0.000 0.823 85 A HN 0.694 nan 8.150 nan 0.000 0.451 86 E N -2.015 118.071 120.200 -0.189 0.000 2.285 86 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 86 E C 1.497 177.736 176.600 -0.601 0.000 0.997 86 E CA 0.864 57.036 56.400 -0.380 0.000 0.845 86 E CB -0.036 29.393 29.700 -0.452 0.000 0.782 86 E HN 0.786 nan 8.360 nan 0.000 0.491 87 H N -0.972 117.825 119.070 -0.454 0.000 2.927 87 H HA 0.189 4.745 4.556 -0.000 0.000 0.255 87 H C 0.602 175.785 175.328 -0.242 0.000 0.974 87 H CA 0.499 56.255 56.048 -0.486 0.000 1.199 87 H CB 0.932 30.052 29.762 -1.070 0.000 1.447 87 H HN -0.001 nan 8.280 nan 0.000 0.467 88 T N 0.658 115.197 114.554 -0.025 0.000 2.884 88 T HA 0.109 4.459 4.350 -0.000 0.000 0.277 88 T C 0.590 175.234 174.700 -0.094 0.000 0.976 88 T CA -0.586 61.545 62.100 0.052 0.000 0.956 88 T CB 1.278 70.292 68.868 0.243 0.000 1.113 88 T HN 0.018 nan 8.240 nan 0.000 0.554 89 D N -0.508 119.725 120.400 -0.279 0.000 2.328 89 D HA 0.188 4.828 4.640 -0.000 0.000 0.221 89 D C -0.220 175.571 176.300 -0.849 0.000 1.072 89 D CA 0.469 54.123 54.000 -0.576 0.000 0.850 89 D CB -0.025 40.346 40.800 -0.715 0.000 0.922 89 D HN 0.447 nan 8.370 nan 0.000 0.516 90 Y N -0.174 120.155 120.300 0.047 0.000 2.732 90 Y HA 0.290 4.840 4.550 -0.000 0.000 0.327 90 Y C 1.369 177.294 175.900 0.041 0.000 1.162 90 Y CA -1.037 57.096 58.100 0.054 0.000 1.238 90 Y CB 0.901 39.409 38.460 0.079 0.000 1.443 90 Y HN -0.344 nan 8.280 nan 0.000 0.584 91 D N -0.766 119.755 120.400 0.203 0.000 2.338 91 D HA 0.035 4.675 4.640 -0.000 0.000 0.224 91 D C -0.271 176.098 176.300 0.116 0.000 0.967 91 D CA 1.087 55.154 54.000 0.111 0.000 0.896 91 D CB 0.112 40.961 40.800 0.082 0.000 1.028 91 D HN 0.616 nan 8.370 nan 0.000 0.493 92 D N -1.001 119.483 120.400 0.140 0.000 2.798 92 D HA 0.193 4.833 4.640 -0.000 0.000 0.308 92 D C 1.237 177.617 176.300 0.134 0.000 1.187 92 D CA -0.697 53.375 54.000 0.121 0.000 1.033 92 D CB 0.555 41.404 40.800 0.083 0.000 1.445 92 D HN -0.149 nan 8.370 nan 0.000 0.550 93 I N 0.124 120.758 120.570 0.107 0.000 2.226 93 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 93 I C 2.140 178.292 176.117 0.060 0.000 1.100 93 I CA 1.273 62.625 61.300 0.087 0.000 1.374 93 I CB -0.272 37.767 38.000 0.066 0.000 1.057 93 I HN 0.252 nan 8.210 nan 0.000 0.413 94 S N 0.746 116.481 115.700 0.058 0.000 2.383 94 S HA -0.141 4.329 4.470 -0.000 0.000 0.229 94 S C 2.101 176.739 174.600 0.062 0.000 1.030 94 S CA 1.412 59.643 58.200 0.052 0.000 1.002 94 S CB -0.660 62.563 63.200 0.038 0.000 0.829 94 S HN 0.663 nan 8.310 nan 0.000 0.467 95 G N 1.080 109.924 108.800 0.072 0.000 2.422 95 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.218 95 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.218 95 G C 1.358 176.137 174.900 -0.202 0.000 1.140 95 G CA 0.613 45.761 45.100 0.080 0.000 0.775 95 G HN 0.423 nan 8.290 nan 0.000 0.545 96 L N 1.111 122.223 121.223 -0.186 0.000 2.068 96 L HA 0.367 4.707 4.340 -0.000 0.000 0.204 96 L C 2.996 179.708 176.870 -0.263 0.000 1.076 96 L CA 1.926 56.534 54.840 -0.387 0.000 0.753 96 L CB -0.731 41.309 42.059 -0.031 0.000 0.910 96 L HN 0.179 nan 8.230 nan 0.000 0.439 97 A N -0.815 121.949 122.820 -0.094 0.000 1.940 97 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 97 A C 2.262 179.818 177.584 -0.048 0.000 1.176 97 A CA 1.934 53.940 52.037 -0.051 0.000 0.631 97 A CB -1.202 17.801 19.000 0.005 0.000 0.814 97 A HN 0.562 nan 8.150 nan 0.000 0.446 98 F N 0.846 120.710 119.950 -0.144 0.000 2.186 98 F HA 0.032 4.559 4.527 -0.000 0.000 0.299 98 F C 2.396 178.109 175.800 -0.145 0.000 1.090 98 F CA 0.916 58.847 58.000 -0.115 0.000 1.307 98 F CB -0.354 38.595 39.000 -0.085 0.000 1.019 98 F HN 0.233 nan 8.300 nan 0.000 0.489 99 A N 0.389 122.991 122.820 -0.363 0.000 1.929 99 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 99 A C 2.245 179.644 177.584 -0.308 0.000 1.176 99 A CA 1.456 53.249 52.037 -0.406 0.000 0.628 99 A CB -1.030 17.627 19.000 -0.571 0.000 0.816 99 A HN 0.461 nan 8.150 nan 0.000 0.444 100 L N -0.724 120.348 121.223 -0.253 0.000 2.093 100 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 100 L C 2.485 179.245 176.870 -0.183 0.000 1.085 100 L CA 0.858 55.594 54.840 -0.172 0.000 0.755 100 L CB -0.421 41.565 42.059 -0.123 0.000 0.904 100 L HN 0.354 nan 8.230 nan 0.000 0.435 101 L N -0.625 120.466 121.223 -0.220 0.000 2.109 101 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 101 L C 2.552 179.264 176.870 -0.264 0.000 1.086 101 L CA 1.354 56.070 54.840 -0.206 0.000 0.760 101 L CB -0.347 41.608 42.059 -0.173 0.000 0.910 101 L HN 0.353 nan 8.230 nan 0.000 0.437 102 S N -1.362 114.088 115.700 -0.417 0.000 2.603 102 S HA -0.021 4.449 4.470 -0.000 0.000 0.220 102 S C 0.544 175.005 174.600 -0.232 0.000 0.967 102 S CA -0.154 57.814 58.200 -0.387 0.000 0.920 102 S CB -0.212 62.598 63.200 -0.650 0.000 0.773 102 S HN 0.452 nan 8.310 nan 0.000 0.529 103 E N -0.025 120.056 120.200 -0.198 0.000 2.389 103 E HA -0.231 4.119 4.350 -0.000 0.000 0.243 103 E C 0.455 177.004 176.600 -0.085 0.000 1.154 103 E CA 0.682 57.005 56.400 -0.128 0.000 0.723 103 E CB -1.344 28.291 29.700 -0.108 0.000 1.261 103 E HN 0.593 nan 8.360 nan 0.000 0.390 104 E N -0.155 119.991 120.200 -0.089 0.000 2.276 104 E HA 0.092 4.442 4.350 -0.000 0.000 0.193 104 E C 0.510 177.128 176.600 0.030 0.000 0.983 104 E CA 1.288 57.677 56.400 -0.019 0.000 0.861 104 E CB 0.736 30.435 29.700 -0.003 0.000 0.817 104 E HN 0.211 nan 8.360 nan 0.000 0.485 105 T N -1.596 112.967 114.554 0.015 0.000 2.792 105 T HA 0.483 4.833 4.350 -0.000 0.000 0.303 105 T C -1.222 173.488 174.700 0.017 0.000 1.310 105 T CA -0.258 61.876 62.100 0.055 0.000 1.007 105 T CB 1.063 70.025 68.868 0.157 0.000 1.335 105 T HN 0.102 nan 8.240 nan 0.000 0.504 106 T N 0.569 115.146 114.554 0.038 0.000 2.942 106 T HA 0.580 4.930 4.350 -0.000 0.000 0.289 106 T C 1.572 176.298 174.700 0.043 0.000 1.044 106 T CA -0.941 61.170 62.100 0.018 0.000 1.023 106 T CB 1.010 69.890 68.868 0.020 0.000 1.123 106 T HN 0.464 nan 8.240 nan 0.000 0.512 107 L N -0.021 121.216 121.223 0.024 0.000 2.083 107 L HA -0.007 4.333 4.340 -0.000 0.000 0.209 107 L C 3.101 180.004 176.870 0.056 0.000 1.083 107 L CA 1.278 56.140 54.840 0.037 0.000 0.752 107 L CB -0.486 41.575 42.059 0.003 0.000 0.899 107 L HN 0.745 nan 8.230 nan 0.000 0.433 108 R N 0.519 121.047 120.500 0.046 0.000 2.075 108 R HA -0.169 4.171 4.340 -0.000 0.000 0.232 108 R C 2.084 178.425 176.300 0.068 0.000 1.126 108 R CA 1.366 57.497 56.100 0.052 0.000 0.963 108 R CB -0.076 30.252 30.300 0.045 0.000 0.858 108 R HN 0.345 nan 8.270 nan 0.000 0.435 109 E N -0.351 119.892 120.200 0.070 0.000 2.265 109 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 109 E C 1.142 177.800 176.600 0.097 0.000 0.996 109 E CA 0.750 57.196 56.400 0.076 0.000 0.832 109 E CB 0.294 30.039 29.700 0.076 0.000 0.756 109 E HN 0.347 nan 8.360 nan 0.000 0.491 110 Q N -1.157 118.718 119.800 0.125 0.000 2.219 110 Q HA 0.129 4.469 4.340 -0.000 0.000 0.209 110 Q C 0.848 176.966 176.000 0.196 0.000 0.854 110 Q CA 0.549 56.452 55.803 0.167 0.000 0.960 110 Q CB 1.513 30.386 28.738 0.225 0.000 1.116 110 Q HN 0.341 nan 8.270 nan 0.000 0.500 111 G N 1.077 109.972 108.800 0.157 0.000 2.137 111 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.237 111 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.237 111 G C -0.142 174.873 174.900 0.192 0.000 1.002 111 G CA 0.071 45.276 45.100 0.175 0.000 0.702 111 G HN 0.270 nan 8.290 nan 0.000 0.515 112 L N 0.391 121.687 121.223 0.122 0.000 2.330 112 L HA 0.700 5.040 4.340 -0.000 0.000 0.271 112 L C 1.088 177.951 176.870 -0.011 0.000 1.013 112 L CA -0.826 54.022 54.840 0.012 0.000 0.816 112 L CB 1.893 43.948 42.059 -0.006 0.000 1.287 112 L HN 0.191 nan 8.230 nan 0.000 0.435 113 S N 1.487 117.151 115.700 -0.059 0.000 2.549 113 S HA 0.167 4.637 4.470 -0.000 0.000 0.283 113 S C -1.790 172.787 174.600 -0.038 0.000 1.320 113 S CA -0.936 57.236 58.200 -0.047 0.000 1.058 113 S CB 0.768 63.924 63.200 -0.075 0.000 0.882 113 S HN 0.360 nan 8.310 nan 0.000 0.498 114 P HA 0.114 nan 4.420 nan 0.000 0.242 114 P C -0.466 176.822 177.300 -0.021 0.000 1.197 114 P CA 0.547 63.642 63.100 -0.007 0.000 0.765 114 P CB 0.084 31.796 31.700 0.019 0.000 0.936 115 T N 0.620 115.147 114.554 -0.046 0.000 2.812 115 T HA 0.458 4.808 4.350 -0.000 0.000 0.282 115 T C -0.272 174.339 174.700 -0.147 0.000 0.990 115 T CA -0.501 61.548 62.100 -0.085 0.000 0.960 115 T CB 1.101 69.920 68.868 -0.081 0.000 0.948 115 T HN -0.163 nan 8.240 nan 0.000 0.438 116 L N 3.886 125.024 121.223 -0.142 0.000 2.287 116 L HA 0.447 4.787 4.340 -0.000 0.000 0.280 116 L C 0.626 177.377 176.870 -0.199 0.000 1.055 116 L CA -0.761 53.996 54.840 -0.139 0.000 0.863 116 L CB 0.293 42.303 42.059 -0.081 0.000 1.245 116 L HN 0.413 nan 8.230 nan 0.000 0.432 117 R N 4.345 124.669 120.500 -0.292 0.000 2.441 117 R HA 0.297 4.637 4.340 -0.000 0.000 0.300 117 R C -0.305 175.946 176.300 -0.082 0.000 1.284 117 R CA -0.214 55.668 56.100 -0.362 0.000 1.069 117 R CB -0.173 29.912 30.300 -0.358 0.000 1.087 117 R HN 0.546 nan 8.270 nan 0.000 0.519 118 L N 1.188 122.408 121.223 -0.005 0.000 2.476 118 L HA 0.191 4.530 4.340 -0.000 0.000 0.255 118 L C 0.784 177.724 176.870 0.116 0.000 1.218 118 L CA -0.483 54.393 54.840 0.061 0.000 0.819 118 L CB 0.034 42.131 42.059 0.062 0.000 1.119 118 L HN 0.490 nan 8.230 nan 0.000 0.485 119 H N 0.101 119.186 119.070 0.025 0.000 2.496 119 H HA 0.344 4.900 4.556 -0.000 0.000 0.342 119 H C -2.414 172.931 175.328 0.028 0.000 1.170 119 H CA -1.677 54.386 56.048 0.025 0.000 1.274 119 H CB 1.619 31.387 29.762 0.010 0.000 1.538 119 H HN 0.242 nan 8.280 nan 0.000 0.542 120 P HA 0.028 nan 4.420 nan 0.000 0.267 120 P C -2.565 174.739 177.300 0.006 0.000 1.200 120 P CA -0.827 62.180 63.100 -0.155 0.000 0.772 120 P CB 0.175 31.714 31.700 -0.268 0.000 0.855 121 P HA 0.022 nan 4.420 nan 0.000 0.262 121 P C -0.489 176.830 177.300 0.033 0.000 1.199 121 P CA 0.426 63.551 63.100 0.040 0.000 0.763 121 P CB 0.463 32.184 31.700 0.034 0.000 0.790 122 R N 2.713 123.256 120.500 0.071 0.000 2.351 122 R HA 0.348 4.688 4.340 -0.000 0.000 0.318 122 R C 1.537 177.853 176.300 0.027 0.000 1.055 122 R CA 0.822 56.956 56.100 0.056 0.000 0.968 122 R CB -0.355 29.976 30.300 0.053 0.000 0.974 122 R HN 0.829 nan 8.270 nan 0.000 0.439 123 G N 1.625 110.433 108.800 0.013 0.000 2.175 123 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.244 123 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.244 123 G C 0.524 175.420 174.900 -0.007 0.000 0.982 123 G CA -0.205 44.899 45.100 0.006 0.000 0.641 123 G HN 1.204 nan 8.290 nan 0.000 0.527 124 G N -0.417 108.363 108.800 -0.032 0.000 2.814 124 G HA2 0.226 4.186 3.960 -0.000 0.000 0.677 124 G HA3 0.226 4.186 3.960 -0.000 0.000 0.677 124 G C -0.046 174.841 174.900 -0.021 0.000 1.429 124 G CA 0.456 45.497 45.100 -0.098 0.000 0.868 124 G HN 2.066 nan 8.290 nan 0.000 0.553 125 H N -1.009 118.079 119.070 0.030 0.000 2.580 125 H HA 0.608 5.164 4.556 -0.000 0.000 0.324 125 H C 0.082 175.430 175.328 0.034 0.000 1.436 125 H CA -0.172 55.898 56.048 0.037 0.000 1.464 125 H CB 1.261 31.049 29.762 0.045 0.000 1.752 125 H HN 0.341 nan 8.280 nan 0.000 0.726 126 D N -0.381 120.154 120.400 0.225 0.000 2.349 126 D HA 0.192 4.832 4.640 -0.000 0.000 0.224 126 D C 0.760 177.120 176.300 0.100 0.000 1.029 126 D CA 1.087 55.157 54.000 0.117 0.000 0.879 126 D CB 0.157 40.987 40.800 0.050 0.000 0.906 126 D HN 0.826 nan 8.370 nan 0.000 0.528 127 G N 0.021 108.891 108.800 0.116 0.000 2.697 127 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.684 127 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.684 127 G C 0.095 174.901 174.900 -0.156 0.000 1.274 127 G CA -0.393 44.735 45.100 0.046 0.000 0.806 127 G HN 0.233 nan 8.290 nan 0.000 0.644 128 V N -1.877 117.957 119.914 -0.135 0.000 3.170 128 V HA 0.511 4.631 4.120 -0.000 0.000 0.354 128 V C 1.176 177.180 176.094 -0.150 0.000 1.350 128 V CA 0.735 62.934 62.300 -0.168 0.000 1.244 128 V CB -0.053 31.697 31.823 -0.121 0.000 1.222 128 V HN 0.675 nan 8.190 nan 0.000 0.478 129 K N -0.703 119.594 120.400 -0.172 0.000 2.464 129 K HA 0.353 4.673 4.320 -0.000 0.000 0.206 129 K C -0.122 176.147 176.600 -0.552 0.000 1.186 129 K CA -0.104 55.982 56.287 -0.335 0.000 0.990 129 K CB 0.623 32.910 32.500 -0.354 0.000 1.003 129 K HN 0.549 nan 8.250 nan 0.000 0.562 130 H N 0.482 119.501 119.070 -0.085 0.000 2.821 130 H HA 0.302 4.858 4.556 -0.000 0.000 0.373 130 H C -2.551 172.715 175.328 -0.102 0.000 1.165 130 H CA -2.001 53.997 56.048 -0.084 0.000 1.154 130 H CB 2.091 31.813 29.762 -0.066 0.000 1.765 130 H HN -0.108 nan 8.280 nan 0.000 0.549 131 P HA 0.038 nan 4.420 nan 0.000 0.289 131 P C 0.899 178.139 177.300 -0.099 0.000 1.299 131 P CA -0.383 62.681 63.100 -0.060 0.000 0.766 131 P CB 1.410 33.073 31.700 -0.061 0.000 1.226 132 V N 0.046 119.843 119.914 -0.195 0.000 2.427 132 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 132 V C 2.336 178.327 176.094 -0.171 0.000 1.051 132 V CA 1.837 63.981 62.300 -0.259 0.000 1.048 132 V CB -1.358 30.181 31.823 -0.473 0.000 0.666 132 V HN 0.534 nan 8.190 nan 0.000 0.456 133 K N -0.043 120.275 120.400 -0.136 0.000 2.442 133 K HA -0.079 4.241 4.320 -0.000 0.000 0.198 133 K C 1.577 178.129 176.600 -0.081 0.000 1.042 133 K CA 0.889 57.117 56.287 -0.099 0.000 0.958 133 K CB -0.005 32.447 32.500 -0.080 0.000 0.766 133 K HN 0.537 nan 8.250 nan 0.000 0.474 134 E N -0.631 119.522 120.200 -0.078 0.000 2.501 134 E HA 0.063 4.413 4.350 -0.000 0.000 0.201 134 E C 0.299 176.828 176.600 -0.117 0.000 1.016 134 E CA 0.010 56.355 56.400 -0.091 0.000 0.920 134 E CB 0.983 30.647 29.700 -0.061 0.000 1.023 134 E HN 0.404 nan 8.360 nan 0.000 0.474 135 G N 0.958 109.703 108.800 -0.093 0.000 2.132 135 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.234 135 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.234 135 G C 0.419 175.291 174.900 -0.048 0.000 0.989 135 G CA -0.118 44.935 45.100 -0.080 0.000 0.676 135 G HN 0.453 nan 8.290 nan 0.000 0.522 136 G N -1.399 107.381 108.800 -0.033 0.000 2.736 136 G HA2 0.560 4.520 3.960 -0.000 0.000 0.229 136 G HA3 0.560 4.520 3.960 -0.000 0.000 0.229 136 G C 0.360 175.222 174.900 -0.062 0.000 1.380 136 G CA 0.540 45.636 45.100 -0.006 0.000 1.040 136 G HN 0.475 nan 8.290 nan 0.000 0.568 137 Q N -1.347 118.410 119.800 -0.073 0.000 2.118 137 Q HA 0.377 4.717 4.340 -0.000 0.000 0.219 137 Q C -0.174 175.853 176.000 0.045 0.000 0.794 137 Q CA -0.083 55.707 55.803 -0.021 0.000 1.035 137 Q CB 0.140 28.843 28.738 -0.059 0.000 1.177 137 Q HN 0.377 nan 8.270 nan 0.000 0.478 138 L N -0.289 120.911 121.223 -0.039 0.000 2.343 138 L HA 0.806 5.146 4.340 -0.000 0.000 0.275 138 L C 0.893 177.745 176.870 -0.029 0.000 1.056 138 L CA -0.135 54.695 54.840 -0.017 0.000 0.804 138 L CB 1.267 43.277 42.059 -0.082 0.000 1.203 138 L HN 0.297 nan 8.230 nan 0.000 0.440 139 G N 1.793 110.610 108.800 0.028 0.000 2.568 139 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.222 139 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.222 139 G C -0.576 174.017 174.900 -0.511 0.000 1.321 139 G CA -0.435 44.616 45.100 -0.082 0.000 0.893 139 G HN 0.699 nan 8.290 nan 0.000 0.569 140 K N 0.698 120.587 120.400 -0.850 0.000 2.350 140 K HA 0.456 4.776 4.320 -0.000 0.000 0.279 140 K C 0.252 176.576 176.600 -0.459 0.000 1.027 140 K CA -0.160 55.476 56.287 -1.085 0.000 0.969 140 K CB 0.077 32.140 32.500 -0.729 0.000 0.954 140 K HN 0.598 nan 8.250 nan 0.000 0.474 141 H N 1.334 120.100 119.070 -0.507 0.000 2.797 141 H HA 0.157 4.713 4.556 -0.000 0.000 0.362 141 H C -0.715 174.500 175.328 -0.189 0.000 1.183 141 H CA -1.077 54.809 56.048 -0.269 0.000 1.197 141 H CB 1.701 31.342 29.762 -0.201 0.000 1.835 141 H HN 0.636 nan 8.280 nan 0.000 0.567 142 D N -0.134 120.271 120.400 0.009 0.000 2.358 142 D HA 0.045 4.685 4.640 -0.000 0.000 0.244 142 D C 0.857 177.170 176.300 0.022 0.000 1.163 142 D CA 0.030 54.029 54.000 -0.002 0.000 0.945 142 D CB 1.378 42.173 40.800 -0.008 0.000 1.152 142 D HN 0.449 nan 8.370 nan 0.000 0.451 143 T N 0.283 114.849 114.554 0.020 0.000 2.867 143 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 143 T C 1.499 176.213 174.700 0.024 0.000 1.057 143 T CA 0.787 62.903 62.100 0.027 0.000 1.136 143 T CB 0.098 68.986 68.868 0.032 0.000 0.874 143 T HN 0.411 nan 8.240 nan 0.000 0.466 144 E N 0.460 120.673 120.200 0.022 0.000 2.216 144 E HA -0.019 4.331 4.350 -0.000 0.000 0.192 144 E C 2.381 178.999 176.600 0.031 0.000 0.988 144 E CA 0.616 57.029 56.400 0.021 0.000 0.834 144 E CB -0.160 29.549 29.700 0.015 0.000 0.772 144 E HN 0.527 nan 8.360 nan 0.000 0.479 145 G N 1.460 110.287 108.800 0.044 0.000 2.403 145 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.216 145 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.216 145 G C 1.557 176.535 174.900 0.130 0.000 1.154 145 G CA -0.025 45.130 45.100 0.092 0.000 0.784 145 G HN 0.200 nan 8.290 nan 0.000 0.538 146 I N 1.317 121.922 120.570 0.058 0.000 2.439 146 I HA -0.041 4.129 4.170 -0.000 0.000 0.251 146 I C 1.824 177.923 176.117 -0.031 0.000 1.139 146 I CA 1.065 62.326 61.300 -0.064 0.000 1.438 146 I CB -0.354 37.590 38.000 -0.093 0.000 1.085 146 I HN 0.061 nan 8.210 nan 0.000 0.427 147 D N 0.958 121.360 120.400 0.003 0.000 2.117 147 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 147 D C 1.679 177.987 176.300 0.013 0.000 0.987 147 D CA 1.191 55.196 54.000 0.007 0.000 0.829 147 D CB -0.232 40.577 40.800 0.014 0.000 0.961 147 D HN 0.281 nan 8.370 nan 0.000 0.460 148 D N -0.058 120.358 120.400 0.025 0.000 2.149 148 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 148 D C 2.034 178.355 176.300 0.036 0.000 0.990 148 D CA 0.406 54.425 54.000 0.033 0.000 0.839 148 D CB -0.207 40.620 40.800 0.044 0.000 0.948 148 D HN 0.153 nan 8.370 nan 0.000 0.460 149 L N 0.049 121.290 121.223 0.030 0.000 2.068 149 L HA 0.048 4.388 4.340 -0.000 0.000 0.204 149 L C 2.085 178.966 176.870 0.018 0.000 1.076 149 L CA 1.120 55.976 54.840 0.027 0.000 0.753 149 L CB -0.395 41.657 42.059 -0.012 0.000 0.910 149 L HN -0.010 nan 8.230 nan 0.000 0.439 150 L N -0.699 120.522 121.223 -0.003 0.000 2.083 150 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 150 L C 2.409 179.287 176.870 0.013 0.000 1.083 150 L CA 1.392 56.233 54.840 0.002 0.000 0.752 150 L CB -0.436 41.618 42.059 -0.008 0.000 0.899 150 L HN 0.367 nan 8.230 nan 0.000 0.433 151 E N -0.202 120.006 120.200 0.014 0.000 2.158 151 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 151 E C 2.206 178.818 176.600 0.020 0.000 0.982 151 E CA 0.881 57.288 56.400 0.013 0.000 0.823 151 E CB -0.043 29.664 29.700 0.011 0.000 0.766 151 E HN 0.457 nan 8.360 nan 0.000 0.468 152 A N 0.446 123.285 122.820 0.031 0.000 2.119 152 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 152 A C 1.706 179.329 177.584 0.066 0.000 1.153 152 A CA 0.735 52.798 52.037 0.043 0.000 0.692 152 A CB -0.053 18.976 19.000 0.048 0.000 0.799 152 A HN 0.135 nan 8.150 nan 0.000 0.458 153 M N -0.146 119.493 119.600 0.065 0.000 2.756 153 M HA 0.184 4.664 4.480 -0.000 0.000 0.320 153 M C 0.507 176.854 176.300 0.078 0.000 1.245 153 M CA -0.235 55.122 55.300 0.095 0.000 0.972 153 M CB -0.000 32.647 32.600 0.078 0.000 1.327 153 M HN 0.283 nan 8.290 nan 0.000 0.505 154 R N 0.000 120.522 120.500 0.037 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 154 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535