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 2tn4_1_A DATA FIRST_RESID 1 DATA SEQUENCE TDQQAEARSY LSEEMIAEFK AAFDMFDADG GGDISVKELG TVMRMLGQTP DATA SEQUENCE TKEELDAIIE EVDEDGSGTI DFEEFLVMMV RQMKEDAKGK SEEELAELFR DATA SEQUENCE IFDRNADGYI DAEELAEIFR ASGEHVTDEE IESLMKDGDK NNDGRIDFDE DATA SEQUENCE FLKMM 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.687 174.700 -0.022 0.000 1.109 1 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 1 T CB 0.000 68.854 68.868 -0.024 0.000 0.612 2 D N 0.412 120.800 120.400 -0.019 0.000 2.973 2 D HA -0.331 4.306 4.640 -0.005 0.000 0.203 2 D C 1.600 177.883 176.300 -0.028 0.000 1.096 2 D CA 2.747 56.735 54.000 -0.020 0.000 0.876 2 D CB 0.013 40.801 40.800 -0.020 0.000 0.979 2 D HN 0.779 nan 8.370 nan 0.000 0.495 3 Q N -0.044 119.735 119.800 -0.035 0.000 2.123 3 Q HA -0.151 4.186 4.340 -0.005 0.000 0.199 3 Q C 2.265 178.232 176.000 -0.056 0.000 0.966 3 Q CA 1.070 56.845 55.803 -0.048 0.000 0.845 3 Q CB 0.055 28.761 28.738 -0.053 0.000 0.907 3 Q HN 0.402 nan 8.270 nan 0.000 0.439 4 Q N -0.242 119.526 119.800 -0.055 0.000 2.170 4 Q HA -0.147 4.190 4.340 -0.005 0.000 0.203 4 Q C 1.987 177.957 176.000 -0.050 0.000 0.976 4 Q CA 1.394 57.158 55.803 -0.066 0.000 0.858 4 Q CB -0.127 28.572 28.738 -0.065 0.000 0.907 4 Q HN 0.456 nan 8.270 nan 0.000 0.433 5 A N 0.922 123.724 122.820 -0.031 0.000 1.929 5 A HA -0.177 4.140 4.320 -0.005 0.000 0.216 5 A C 1.950 179.531 177.584 -0.004 0.000 1.176 5 A CA 1.040 53.069 52.037 -0.014 0.000 0.628 5 A CB -0.210 18.785 19.000 -0.009 0.000 0.816 5 A HN 0.166 nan 8.150 nan 0.000 0.444 6 E N 0.082 120.274 120.200 -0.012 0.000 2.051 6 E HA -0.163 4.184 4.350 -0.005 0.000 0.192 6 E C 2.394 179.000 176.600 0.009 0.000 0.991 6 E CA 1.289 57.687 56.400 -0.004 0.000 0.799 6 E CB -0.545 29.138 29.700 -0.029 0.000 0.748 6 E HN 0.541 nan 8.360 nan 0.000 0.449 7 A N 1.754 124.559 122.820 -0.025 0.000 1.908 7 A HA -0.237 4.080 4.320 -0.005 0.000 0.218 7 A C 2.218 179.829 177.584 0.046 0.000 1.181 7 A CA 2.044 54.069 52.037 -0.020 0.000 0.627 7 A CB -0.590 18.358 19.000 -0.087 0.000 0.818 7 A HN 0.248 nan 8.150 nan 0.000 0.445 8 R N 0.417 120.926 120.500 0.015 0.000 2.092 8 R HA -0.115 4.223 4.340 -0.005 0.000 0.231 8 R C 2.167 178.510 176.300 0.072 0.000 1.119 8 R CA 2.132 58.254 56.100 0.036 0.000 0.970 8 R CB -0.536 29.770 30.300 0.011 0.000 0.864 8 R HN 0.547 nan 8.270 nan 0.000 0.440 9 S N -0.639 115.104 115.700 0.073 0.000 2.474 9 S HA -0.175 4.293 4.470 -0.005 0.000 0.235 9 S C 1.750 176.411 174.600 0.103 0.000 0.997 9 S CA 0.531 58.775 58.200 0.072 0.000 0.949 9 S CB -0.449 62.787 63.200 0.059 0.000 0.766 9 S HN 0.592 nan 8.310 nan 0.000 0.517 10 Y N 1.847 122.150 120.300 0.004 0.000 2.395 10 Y HA 0.421 4.969 4.550 -0.002 0.000 0.293 10 Y C 0.613 176.530 175.900 0.028 0.000 1.123 10 Y CA -0.079 58.027 58.100 0.010 0.000 1.227 10 Y CB -0.011 38.449 38.460 0.000 0.000 1.012 10 Y HN 0.216 nan 8.280 nan 0.000 0.552 11 L N 0.786 122.026 121.223 0.028 0.000 2.343 11 L HA 0.305 4.642 4.340 -0.005 0.000 0.275 11 L C 0.649 177.510 176.870 -0.015 0.000 1.056 11 L CA -0.865 53.977 54.840 0.002 0.000 0.804 11 L CB 1.275 43.427 42.059 0.155 0.000 1.203 11 L HN 0.015 nan 8.230 nan 0.000 0.440 12 S N 0.221 115.896 115.700 -0.041 0.000 2.603 12 S HA 0.124 4.591 4.470 -0.005 0.000 0.268 12 S C 0.790 175.393 174.600 0.005 0.000 1.317 12 S CA -0.619 57.563 58.200 -0.030 0.000 1.012 12 S CB 1.206 64.374 63.200 -0.052 0.000 0.926 12 S HN 0.696 nan 8.310 nan 0.000 0.539 13 E N 0.629 120.835 120.200 0.010 0.000 2.097 13 E HA -0.233 4.114 4.350 -0.005 0.000 0.196 13 E C 1.942 178.551 176.600 0.015 0.000 1.000 13 E CA 1.617 58.032 56.400 0.026 0.000 0.804 13 E CB -0.112 29.599 29.700 0.017 0.000 0.740 13 E HN 0.853 nan 8.360 nan 0.000 0.454 14 E N 0.263 120.455 120.200 -0.014 0.000 2.077 14 E HA -0.213 4.135 4.350 -0.005 0.000 0.193 14 E C 2.051 178.607 176.600 -0.073 0.000 0.989 14 E CA 1.117 57.496 56.400 -0.034 0.000 0.800 14 E CB 0.017 29.692 29.700 -0.043 0.000 0.746 14 E HN 0.295 nan 8.360 nan 0.000 0.452 15 M N 0.166 119.701 119.600 -0.108 0.000 2.132 15 M HA -0.142 4.336 4.480 -0.005 0.000 0.263 15 M C 2.403 178.567 176.300 -0.225 0.000 1.065 15 M CA 1.212 56.351 55.300 -0.269 0.000 1.122 15 M CB -0.334 32.138 32.600 -0.214 0.000 1.365 15 M HN 0.139 nan 8.290 nan 0.000 0.411 16 I N 0.545 121.155 120.570 0.067 0.000 2.264 16 I HA -0.268 3.900 4.170 -0.005 0.000 0.248 16 I C 2.705 178.992 176.117 0.285 0.000 1.111 16 I CA 1.300 62.778 61.300 0.298 0.000 1.382 16 I CB -0.539 37.617 38.000 0.259 0.000 1.060 16 I HN 0.273 nan 8.210 nan 0.000 0.418 17 A N 0.222 123.111 122.820 0.116 0.000 1.968 17 A HA -0.154 4.164 4.320 -0.005 0.000 0.217 17 A C 2.180 179.808 177.584 0.073 0.000 1.169 17 A CA 1.215 53.298 52.037 0.077 0.000 0.638 17 A CB -0.393 18.625 19.000 0.030 0.000 0.812 17 A HN 0.446 nan 8.150 nan 0.000 0.446 18 E N -0.991 119.212 120.200 0.006 0.000 2.152 18 E HA -0.107 4.241 4.350 -0.005 0.000 0.192 18 E C 1.487 178.189 176.600 0.171 0.000 0.983 18 E CA 0.820 57.217 56.400 -0.005 0.000 0.818 18 E CB -0.259 29.349 29.700 -0.154 0.000 0.758 18 E HN 0.639 nan 8.360 nan 0.000 0.467 19 F N 1.650 121.782 119.950 0.302 0.000 2.234 19 F HA -0.073 4.453 4.527 -0.002 0.000 0.299 19 F C 2.394 178.531 175.800 0.561 0.000 1.087 19 F CA 0.888 59.203 58.000 0.525 0.000 1.340 19 F CB -0.422 38.917 39.000 0.564 0.000 1.031 19 F HN -0.106 nan 8.300 nan 0.000 0.500 20 K N 0.694 121.380 120.400 0.477 0.000 2.097 20 K HA -0.036 4.281 4.320 -0.005 0.000 0.205 20 K C 2.155 178.795 176.600 0.067 0.000 1.050 20 K CA 1.201 57.460 56.287 -0.047 0.000 0.938 20 K CB -0.428 31.862 32.500 -0.350 0.000 0.718 20 K HN 0.083 nan 8.250 nan 0.000 0.442 21 A N 0.537 123.435 122.820 0.128 0.000 1.933 21 A HA -0.085 4.232 4.320 -0.005 0.000 0.218 21 A C 2.337 180.028 177.584 0.178 0.000 1.175 21 A CA 1.966 54.073 52.037 0.118 0.000 0.628 21 A CB -0.946 18.113 19.000 0.099 0.000 0.814 21 A HN 0.439 nan 8.150 nan 0.000 0.444 22 A N -1.365 121.637 122.820 0.303 0.000 1.897 22 A HA 0.061 4.379 4.320 -0.005 0.000 0.215 22 A C 2.025 179.810 177.584 0.335 0.000 1.181 22 A CA 1.356 53.623 52.037 0.383 0.000 0.620 22 A CB -0.710 18.646 19.000 0.595 0.000 0.821 22 A HN 0.644 nan 8.150 nan 0.000 0.443 23 F N 1.473 121.395 119.950 -0.047 0.000 2.120 23 F HA -0.235 4.289 4.527 -0.006 0.000 0.300 23 F C 1.548 177.280 175.800 -0.113 0.000 1.095 23 F CA 2.246 60.006 58.000 -0.401 0.000 1.249 23 F CB -0.183 38.477 39.000 -0.567 0.000 0.995 23 F HN 0.235 nan 8.300 nan 0.000 0.480 24 D N -0.156 120.267 120.400 0.038 0.000 2.263 24 D HA -0.156 4.481 4.640 -0.005 0.000 0.208 24 D C 2.172 178.437 176.300 -0.059 0.000 0.971 24 D CA 1.236 55.213 54.000 -0.038 0.000 0.867 24 D CB -0.219 40.592 40.800 0.019 0.000 0.929 24 D HN 0.392 nan 8.370 nan 0.000 0.492 25 M N -1.289 118.316 119.600 0.009 0.000 2.388 25 M HA 0.027 4.504 4.480 -0.005 0.000 0.265 25 M C 1.456 177.730 176.300 -0.044 0.000 1.088 25 M CA 0.494 55.790 55.300 -0.007 0.000 1.134 25 M CB 0.061 32.673 32.600 0.020 0.000 1.384 25 M HN -0.075 nan 8.290 nan 0.000 0.447 26 F N 0.905 120.740 119.950 -0.192 0.000 2.113 26 F HA -0.154 4.370 4.527 -0.004 0.000 0.297 26 F C 1.356 176.992 175.800 -0.274 0.000 1.103 26 F CA 1.115 58.988 58.000 -0.212 0.000 1.248 26 F CB -0.322 38.523 39.000 -0.258 0.000 0.999 26 F HN 0.039 nan 8.300 nan 0.000 0.475 27 D N 0.621 120.878 120.400 -0.237 0.000 2.598 27 D HA 0.086 4.723 4.640 -0.005 0.000 0.231 27 D C 1.332 177.548 176.300 -0.140 0.000 1.127 27 D CA 0.424 54.254 54.000 -0.283 0.000 1.126 27 D CB 0.133 40.630 40.800 -0.504 0.000 1.124 27 D HN 0.229 nan 8.370 nan 0.000 0.485 28 A N 2.912 125.679 122.820 -0.088 0.000 1.978 28 A HA -0.204 4.113 4.320 -0.005 0.000 0.220 28 A C 1.677 179.231 177.584 -0.050 0.000 1.170 28 A CA 1.645 53.643 52.037 -0.064 0.000 0.636 28 A CB -0.147 18.821 19.000 -0.053 0.000 0.810 28 A HN 0.555 nan 8.150 nan 0.000 0.448 29 D N -2.422 117.951 120.400 -0.046 0.000 2.340 29 D HA 0.279 4.917 4.640 -0.005 0.000 0.217 29 D C 1.127 177.412 176.300 -0.026 0.000 1.081 29 D CA 0.713 54.695 54.000 -0.030 0.000 0.842 29 D CB -0.706 40.081 40.800 -0.020 0.000 0.934 29 D HN 0.716 nan 8.370 nan 0.000 0.511 30 G N 0.007 108.784 108.800 -0.038 0.000 2.175 30 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.265 30 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.265 30 G C 1.184 176.083 174.900 -0.002 0.000 0.979 30 G CA 0.425 45.511 45.100 -0.022 0.000 0.663 30 G HN 0.668 nan 8.290 nan 0.000 0.533 31 G N -0.704 108.094 108.800 -0.003 0.000 2.534 31 G HA2 0.435 4.393 3.960 -0.005 0.000 0.217 31 G HA3 0.435 4.393 3.960 -0.005 0.000 0.217 31 G C 1.689 176.618 174.900 0.048 0.000 1.128 31 G CA 1.863 46.973 45.100 0.017 0.000 0.784 31 G HN 2.018 nan 8.290 nan 0.000 0.542 32 G N -0.159 108.688 108.800 0.079 0.000 2.231 32 G HA2 -0.114 3.844 3.960 -0.005 0.000 0.206 32 G HA3 -0.114 3.844 3.960 -0.005 0.000 0.206 32 G C -0.191 174.885 174.900 0.295 0.000 0.996 32 G CA 0.413 45.619 45.100 0.177 0.000 0.645 32 G HN 0.953 nan 8.290 nan 0.000 0.498 33 D N -0.257 120.248 120.400 0.175 0.000 2.570 33 D HA 0.610 5.247 4.640 -0.005 0.000 0.244 33 D C -0.347 175.959 176.300 0.010 0.000 1.178 33 D CA -1.061 53.060 54.000 0.200 0.000 0.881 33 D CB 0.572 41.465 40.800 0.155 0.000 1.453 33 D HN 0.061 nan 8.370 nan 0.000 0.447 34 I N 1.403 121.974 120.570 0.002 0.000 2.342 34 I HA 0.317 4.484 4.170 -0.005 0.000 0.291 34 I C 1.023 177.154 176.117 0.023 0.000 1.010 34 I CA -0.564 60.711 61.300 -0.043 0.000 1.308 34 I CB 0.378 38.346 38.000 -0.053 0.000 1.400 34 I HN 0.610 nan 8.210 nan 0.000 0.488 35 S N 5.522 121.235 115.700 0.022 0.000 2.713 35 S HA 0.477 4.944 4.470 -0.005 0.000 0.277 35 S C 1.185 175.811 174.600 0.043 0.000 1.168 35 S CA -0.717 57.501 58.200 0.031 0.000 0.994 35 S CB 1.540 64.752 63.200 0.020 0.000 1.054 35 S HN 0.312 nan 8.310 nan 0.000 0.555 36 V N 1.738 121.675 119.914 0.037 0.000 2.270 36 V HA -0.147 3.970 4.120 -0.005 0.000 0.245 36 V C 2.781 178.898 176.094 0.039 0.000 1.043 36 V CA 2.296 64.620 62.300 0.040 0.000 1.014 36 V CB -1.125 30.715 31.823 0.029 0.000 0.645 36 V HN 1.026 nan 8.190 nan 0.000 0.447 37 K N 0.252 120.668 120.400 0.027 0.000 2.052 37 K HA -0.318 3.999 4.320 -0.005 0.000 0.215 37 K C 2.085 178.698 176.600 0.023 0.000 1.053 37 K CA 2.563 58.862 56.287 0.020 0.000 0.934 37 K CB -0.262 32.245 32.500 0.011 0.000 0.717 37 K HN 0.567 nan 8.250 nan 0.000 0.450 38 E N 0.218 120.436 120.200 0.030 0.000 2.072 38 E HA -0.171 4.176 4.350 -0.005 0.000 0.191 38 E C 2.029 178.681 176.600 0.087 0.000 0.985 38 E CA 0.981 57.402 56.400 0.035 0.000 0.801 38 E CB -0.065 29.653 29.700 0.031 0.000 0.750 38 E HN 0.235 nan 8.360 nan 0.000 0.452 39 L N 0.435 121.742 121.223 0.141 0.000 2.017 39 L HA -0.051 4.286 4.340 -0.005 0.000 0.208 39 L C 2.209 179.165 176.870 0.144 0.000 1.073 39 L CA 2.226 57.206 54.840 0.233 0.000 0.745 39 L CB -0.919 41.249 42.059 0.182 0.000 0.894 39 L HN 0.119 nan 8.230 nan 0.000 0.432 40 G N -2.030 106.819 108.800 0.082 0.000 2.442 40 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.219 40 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.219 40 G C 1.480 176.390 174.900 0.017 0.000 1.141 40 G CA 1.264 46.392 45.100 0.048 0.000 0.763 40 G HN 0.429 nan 8.290 nan 0.000 0.554 41 T N 0.432 114.986 114.554 0.001 0.000 2.674 41 T HA -0.149 4.198 4.350 -0.005 0.000 0.265 41 T C 2.645 177.299 174.700 -0.077 0.000 1.039 41 T CA 2.049 64.129 62.100 -0.034 0.000 1.150 41 T CB -0.406 68.438 68.868 -0.039 0.000 0.864 41 T HN 0.321 nan 8.240 nan 0.000 0.427 42 V N -0.187 119.642 119.914 -0.141 0.000 2.667 42 V HA 0.005 4.122 4.120 -0.005 0.000 0.252 42 V C 2.158 178.149 176.094 -0.172 0.000 1.065 42 V CA 1.342 63.482 62.300 -0.266 0.000 1.083 42 V CB -0.819 30.598 31.823 -0.678 0.000 0.692 42 V HN 0.442 nan 8.190 nan 0.000 0.468 43 M N 0.053 119.618 119.600 -0.057 0.000 2.117 43 M HA -0.106 4.371 4.480 -0.005 0.000 0.262 43 M C 2.533 178.831 176.300 -0.004 0.000 1.065 43 M CA 2.202 57.510 55.300 0.013 0.000 1.114 43 M CB -0.310 32.331 32.600 0.070 0.000 1.361 43 M HN 0.256 nan 8.290 nan 0.000 0.408 44 R N -0.391 120.102 120.500 -0.012 0.000 2.148 44 R HA 0.023 4.361 4.340 -0.005 0.000 0.223 44 R C 1.898 178.184 176.300 -0.024 0.000 1.088 44 R CA 1.048 57.141 56.100 -0.012 0.000 0.985 44 R CB -0.119 30.175 30.300 -0.010 0.000 0.880 44 R HN 0.374 nan 8.270 nan 0.000 0.451 45 M N -0.026 119.547 119.600 -0.045 0.000 2.562 45 M HA -0.010 4.467 4.480 -0.005 0.000 0.257 45 M C 0.780 177.054 176.300 -0.043 0.000 1.099 45 M CA 1.002 56.272 55.300 -0.050 0.000 1.099 45 M CB 0.450 33.005 32.600 -0.076 0.000 1.427 45 M HN 0.098 nan 8.290 nan 0.000 0.489 46 L N -0.637 120.564 121.223 -0.036 0.000 2.818 46 L HA 0.324 4.661 4.340 -0.005 0.000 0.243 46 L C 1.022 177.893 176.870 0.000 0.000 1.185 46 L CA -0.200 54.630 54.840 -0.016 0.000 0.988 46 L CB -0.053 42.002 42.059 -0.008 0.000 1.292 46 L HN 0.494 nan 8.230 nan 0.000 0.519 47 G N -0.312 108.487 108.800 -0.003 0.000 2.160 47 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.251 47 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.251 47 G C 0.189 175.095 174.900 0.010 0.000 1.008 47 G CA -0.101 45.001 45.100 0.003 0.000 0.724 47 G HN 0.332 nan 8.290 nan 0.000 0.514 48 Q N 0.139 119.947 119.800 0.013 0.000 2.205 48 Q HA 0.633 4.970 4.340 -0.005 0.000 0.249 48 Q C 0.567 176.576 176.000 0.016 0.000 0.948 48 Q CA 0.404 56.218 55.803 0.020 0.000 0.895 48 Q CB 1.498 30.255 28.738 0.032 0.000 1.249 48 Q HN 0.678 nan 8.270 nan 0.000 0.458 49 T N -1.722 112.842 114.554 0.017 0.000 3.401 49 T HA 0.408 4.756 4.350 -0.005 0.000 0.341 49 T C -2.193 172.518 174.700 0.017 0.000 1.674 49 T CA -1.371 60.738 62.100 0.014 0.000 1.600 49 T CB 0.208 69.082 68.868 0.010 0.000 0.974 49 T HN 0.281 nan 8.240 nan 0.000 0.672 50 P HA 0.345 nan 4.420 nan 0.000 0.277 50 P C 0.306 177.618 177.300 0.019 0.000 1.240 50 P CA -0.168 62.946 63.100 0.024 0.000 0.798 50 P CB 1.081 32.801 31.700 0.033 0.000 0.979 51 T N -2.154 112.411 114.554 0.017 0.000 2.874 51 T HA 0.204 4.552 4.350 -0.005 0.000 0.281 51 T C 1.216 175.926 174.700 0.017 0.000 0.994 51 T CA -0.653 61.456 62.100 0.014 0.000 1.015 51 T CB 1.247 70.121 68.868 0.011 0.000 1.028 51 T HN 0.446 nan 8.240 nan 0.000 0.523 52 K N 0.053 120.462 120.400 0.015 0.000 2.103 52 K HA -0.172 4.145 4.320 -0.005 0.000 0.207 52 K C 2.171 178.780 176.600 0.016 0.000 1.048 52 K CA 1.411 57.708 56.287 0.016 0.000 0.930 52 K CB -0.120 32.388 32.500 0.013 0.000 0.716 52 K HN 0.766 nan 8.250 nan 0.000 0.444 53 E N 0.898 121.106 120.200 0.013 0.000 2.153 53 E HA -0.216 4.132 4.350 -0.005 0.000 0.194 53 E C 1.428 178.035 176.600 0.013 0.000 0.988 53 E CA 1.339 57.746 56.400 0.011 0.000 0.811 53 E CB 0.137 29.842 29.700 0.009 0.000 0.746 53 E HN 0.436 nan 8.360 nan 0.000 0.466 54 E N 0.121 120.330 120.200 0.015 0.000 2.152 54 E HA -0.076 4.271 4.350 -0.005 0.000 0.192 54 E C 2.302 178.916 176.600 0.023 0.000 0.983 54 E CA 0.485 56.895 56.400 0.017 0.000 0.818 54 E CB 0.068 29.779 29.700 0.018 0.000 0.758 54 E HN 0.264 nan 8.360 nan 0.000 0.467 55 L N 0.768 122.008 121.223 0.027 0.000 2.056 55 L HA -0.186 4.152 4.340 -0.005 0.000 0.207 55 L C 2.251 179.139 176.870 0.029 0.000 1.078 55 L CA 1.170 56.031 54.840 0.035 0.000 0.749 55 L CB -0.284 41.798 42.059 0.038 0.000 0.901 55 L HN 0.132 nan 8.230 nan 0.000 0.433 56 D N 0.075 120.488 120.400 0.022 0.000 2.117 56 D HA -0.154 4.483 4.640 -0.005 0.000 0.198 56 D C 2.171 178.479 176.300 0.013 0.000 0.982 56 D CA 1.289 55.300 54.000 0.018 0.000 0.828 56 D CB 0.168 40.977 40.800 0.014 0.000 0.967 56 D HN 0.225 nan 8.370 nan 0.000 0.464 57 A N 0.162 122.989 122.820 0.011 0.000 1.908 57 A HA -0.147 4.170 4.320 -0.005 0.000 0.218 57 A C 2.407 179.993 177.584 0.004 0.000 1.181 57 A CA 1.341 53.381 52.037 0.006 0.000 0.627 57 A CB -0.845 18.158 19.000 0.005 0.000 0.818 57 A HN 0.376 nan 8.150 nan 0.000 0.445 58 I N -0.434 120.142 120.570 0.010 0.000 2.179 58 I HA -0.270 3.897 4.170 -0.005 0.000 0.242 58 I C 2.346 178.466 176.117 0.005 0.000 1.088 58 I CA 1.431 62.735 61.300 0.007 0.000 1.357 58 I CB -0.318 37.695 38.000 0.022 0.000 1.051 58 I HN 0.313 nan 8.210 nan 0.000 0.409 59 I N 0.462 121.041 120.570 0.015 0.000 2.179 59 I HA -0.282 3.885 4.170 -0.005 0.000 0.242 59 I C 2.368 178.490 176.117 0.007 0.000 1.088 59 I CA 1.563 62.873 61.300 0.017 0.000 1.357 59 I CB -0.438 37.577 38.000 0.025 0.000 1.051 59 I HN 0.236 nan 8.210 nan 0.000 0.409 60 E N 0.261 120.464 120.200 0.005 0.000 2.265 60 E HA -0.262 4.085 4.350 -0.005 0.000 0.196 60 E C 1.840 178.435 176.600 -0.008 0.000 0.996 60 E CA 0.774 57.174 56.400 -0.000 0.000 0.832 60 E CB -0.033 29.667 29.700 0.000 0.000 0.756 60 E HN 0.340 nan 8.360 nan 0.000 0.491 61 E N 0.173 120.365 120.200 -0.013 0.000 2.204 61 E HA -0.119 4.228 4.350 -0.005 0.000 0.194 61 E C 1.629 178.210 176.600 -0.032 0.000 0.989 61 E CA 0.932 57.317 56.400 -0.024 0.000 0.824 61 E CB 0.452 30.135 29.700 -0.028 0.000 0.756 61 E HN 0.240 nan 8.360 nan 0.000 0.477 62 V N -2.597 117.300 119.914 -0.029 0.000 3.398 62 V HA 0.276 4.394 4.120 -0.005 0.000 0.298 62 V C 0.227 176.308 176.094 -0.022 0.000 1.496 62 V CA -0.151 62.127 62.300 -0.037 0.000 1.044 62 V CB 0.488 32.281 31.823 -0.050 0.000 0.880 62 V HN -0.072 nan 8.190 nan 0.000 0.443 63 D N 1.938 122.332 120.400 -0.010 0.000 2.517 63 D HA 0.193 4.830 4.640 -0.005 0.000 0.220 63 D C 1.209 177.507 176.300 -0.004 0.000 1.158 63 D CA 0.255 54.255 54.000 -0.000 0.000 0.992 63 D CB 0.518 41.322 40.800 0.007 0.000 1.058 63 D HN 0.519 nan 8.370 nan 0.000 0.516 64 E N 0.942 121.136 120.200 -0.009 0.000 2.285 64 E HA -0.097 4.250 4.350 -0.005 0.000 0.194 64 E C 0.719 177.315 176.600 -0.005 0.000 0.997 64 E CA 0.604 56.997 56.400 -0.011 0.000 0.845 64 E CB 0.368 30.057 29.700 -0.019 0.000 0.782 64 E HN 0.523 nan 8.360 nan 0.000 0.491 65 D N -1.057 119.343 120.400 0.000 0.000 2.369 65 D HA 0.053 4.691 4.640 -0.005 0.000 0.211 65 D C 1.187 177.491 176.300 0.006 0.000 1.077 65 D CA 0.557 54.559 54.000 0.004 0.000 0.842 65 D CB 0.347 41.151 40.800 0.008 0.000 0.947 65 D HN 0.114 nan 8.370 nan 0.000 0.509 66 G N 0.792 109.596 108.800 0.006 0.000 2.147 66 G HA2 -0.341 3.616 3.960 -0.005 0.000 0.244 66 G HA3 -0.341 3.616 3.960 -0.005 0.000 0.244 66 G C 1.018 175.925 174.900 0.012 0.000 1.005 66 G CA 0.817 45.922 45.100 0.007 0.000 0.713 66 G HN 0.663 nan 8.290 nan 0.000 0.515 67 S N -0.658 115.051 115.700 0.016 0.000 2.522 67 S HA 0.364 4.831 4.470 -0.005 0.000 0.227 67 S C 2.278 176.890 174.600 0.021 0.000 0.986 67 S CA 1.281 59.493 58.200 0.020 0.000 0.929 67 S CB 0.014 63.230 63.200 0.027 0.000 0.769 67 S HN 2.329 nan 8.310 nan 0.000 0.529 68 G N 1.179 109.991 108.800 0.020 0.000 2.179 68 G HA2 -0.240 3.718 3.960 -0.005 0.000 0.257 68 G HA3 -0.240 3.718 3.960 -0.005 0.000 0.257 68 G C 0.202 175.119 174.900 0.029 0.000 1.010 68 G CA 0.761 45.874 45.100 0.022 0.000 0.736 68 G HN 1.390 nan 8.290 nan 0.000 0.513 69 T N -2.627 111.949 114.554 0.037 0.000 2.812 69 T HA 0.735 5.082 4.350 -0.005 0.000 0.294 69 T C -0.485 174.254 174.700 0.066 0.000 1.159 69 T CA -0.920 61.209 62.100 0.050 0.000 1.008 69 T CB 2.307 71.207 68.868 0.053 0.000 1.289 69 T HN 0.591 nan 8.240 nan 0.000 0.514 70 I N 2.504 123.131 120.570 0.095 0.000 2.354 70 I HA 0.358 4.525 4.170 -0.005 0.000 0.286 70 I C -0.387 175.876 176.117 0.242 0.000 1.007 70 I CA -0.777 60.606 61.300 0.138 0.000 1.167 70 I CB 1.198 39.287 38.000 0.147 0.000 1.320 70 I HN 0.811 nan 8.210 nan 0.000 0.458 71 D N 4.505 125.010 120.400 0.175 0.000 2.423 71 D HA 0.052 4.689 4.640 -0.005 0.000 0.255 71 D C 0.881 177.175 176.300 -0.011 0.000 1.174 71 D CA -0.451 53.653 54.000 0.174 0.000 1.008 71 D CB 0.749 41.603 40.800 0.090 0.000 1.101 71 D HN 0.379 nan 8.370 nan 0.000 0.516 72 F N 0.056 119.683 119.950 -0.538 0.000 2.171 72 F HA -0.083 4.442 4.527 -0.003 0.000 0.300 72 F C 1.876 177.500 175.800 -0.293 0.000 1.090 72 F CA 1.585 59.066 58.000 -0.865 0.000 1.293 72 F CB -0.226 38.202 39.000 -0.953 0.000 1.013 72 F HN 0.461 nan 8.300 nan 0.000 0.486 73 E N -0.172 119.864 120.200 -0.274 0.000 2.106 73 E HA -0.207 4.140 4.350 -0.005 0.000 0.192 73 E C 2.044 178.510 176.600 -0.222 0.000 0.984 73 E CA 1.428 57.659 56.400 -0.282 0.000 0.806 73 E CB -0.256 29.370 29.700 -0.123 0.000 0.750 73 E HN 0.549 nan 8.360 nan 0.000 0.458 74 E N 0.207 120.332 120.200 -0.126 0.000 2.110 74 E HA -0.183 4.164 4.350 -0.005 0.000 0.193 74 E C 1.729 178.284 176.600 -0.075 0.000 0.988 74 E CA 0.741 57.095 56.400 -0.078 0.000 0.804 74 E CB -0.145 29.548 29.700 -0.012 0.000 0.745 74 E HN 0.194 nan 8.360 nan 0.000 0.458 75 F N 1.342 121.135 119.950 -0.262 0.000 2.095 75 F HA -0.195 4.328 4.527 -0.006 0.000 0.298 75 F C 1.842 177.385 175.800 -0.428 0.000 1.104 75 F CA 1.330 59.161 58.000 -0.281 0.000 1.232 75 F CB -0.092 38.796 39.000 -0.187 0.000 0.987 75 F HN -0.070 nan 8.300 nan 0.000 0.475 76 L N -0.751 120.222 121.223 -0.416 0.000 2.131 76 L HA -0.219 4.118 4.340 -0.005 0.000 0.210 76 L C 2.331 178.964 176.870 -0.395 0.000 1.092 76 L CA 0.818 55.345 54.840 -0.523 0.000 0.759 76 L CB -0.824 40.940 42.059 -0.492 0.000 0.903 76 L HN 0.050 nan 8.230 nan 0.000 0.435 77 V N -0.264 119.476 119.914 -0.289 0.000 2.343 77 V HA -0.351 3.766 4.120 -0.005 0.000 0.247 77 V C 2.438 178.383 176.094 -0.248 0.000 1.051 77 V CA 2.049 64.217 62.300 -0.220 0.000 1.036 77 V CB -0.362 31.368 31.823 -0.155 0.000 0.654 77 V HN 0.468 nan 8.190 nan 0.000 0.451 78 M N -1.037 118.391 119.600 -0.288 0.000 2.149 78 M HA -0.217 4.260 4.480 -0.005 0.000 0.261 78 M C 2.164 178.233 176.300 -0.385 0.000 1.064 78 M CA 1.904 57.025 55.300 -0.299 0.000 1.102 78 M CB -0.085 32.332 32.600 -0.304 0.000 1.369 78 M HN 0.217 nan 8.290 nan 0.000 0.408 79 M N -0.637 118.610 119.600 -0.589 0.000 2.099 79 M HA -0.116 4.362 4.480 -0.005 0.000 0.262 79 M C 2.173 178.285 176.300 -0.313 0.000 1.067 79 M CA 1.294 56.217 55.300 -0.628 0.000 1.124 79 M CB -1.330 30.507 32.600 -1.271 0.000 1.353 79 M HN 0.200 nan 8.290 nan 0.000 0.410 80 V N 0.310 120.081 119.914 -0.238 0.000 2.407 80 V HA -0.255 3.862 4.120 -0.005 0.000 0.248 80 V C 2.545 178.547 176.094 -0.153 0.000 1.055 80 V CA 1.590 63.821 62.300 -0.115 0.000 1.049 80 V CB -0.781 30.969 31.823 -0.123 0.000 0.662 80 V HN 0.439 nan 8.190 nan 0.000 0.455 81 R N -0.430 119.969 120.500 -0.168 0.000 2.073 81 R HA -0.230 4.108 4.340 -0.005 0.000 0.234 81 R C 2.463 178.700 176.300 -0.105 0.000 1.134 81 R CA 1.835 57.852 56.100 -0.138 0.000 0.952 81 R CB -0.355 29.866 30.300 -0.131 0.000 0.850 81 R HN 0.402 nan 8.270 nan 0.000 0.433 82 Q N 0.492 120.226 119.800 -0.111 0.000 2.084 82 Q HA -0.084 4.253 4.340 -0.005 0.000 0.202 82 Q C 1.971 177.954 176.000 -0.029 0.000 0.978 82 Q CA 1.746 57.506 55.803 -0.073 0.000 0.844 82 Q CB -0.019 28.663 28.738 -0.093 0.000 0.898 82 Q HN 0.279 nan 8.270 nan 0.000 0.426 83 M N -0.554 119.040 119.600 -0.010 0.000 2.099 83 M HA -0.159 4.318 4.480 -0.005 0.000 0.262 83 M C 1.956 178.279 176.300 0.038 0.000 1.067 83 M CA 1.571 56.902 55.300 0.052 0.000 1.124 83 M CB -0.124 32.558 32.600 0.136 0.000 1.353 83 M HN 0.021 nan 8.290 nan 0.000 0.410 84 K N -0.146 120.247 120.400 -0.012 0.000 2.148 84 K HA -0.168 4.149 4.320 -0.005 0.000 0.204 84 K C 1.957 178.543 176.600 -0.023 0.000 1.050 84 K CA 1.118 57.384 56.287 -0.035 0.000 0.942 84 K CB -0.148 32.274 32.500 -0.129 0.000 0.724 84 K HN 0.393 nan 8.250 nan 0.000 0.446 85 E N 1.288 121.471 120.200 -0.029 0.000 2.047 85 E HA -0.210 4.137 4.350 -0.005 0.000 0.191 85 E C 1.214 177.814 176.600 -0.000 0.000 0.987 85 E CA 1.313 57.701 56.400 -0.019 0.000 0.799 85 E CB 0.125 29.809 29.700 -0.027 0.000 0.752 85 E HN 0.151 nan 8.360 nan 0.000 0.449 86 D N 0.638 121.043 120.400 0.008 0.000 2.127 86 D HA -0.228 4.409 4.640 -0.005 0.000 0.190 86 D C 1.861 178.177 176.300 0.028 0.000 1.000 86 D CA 1.916 55.929 54.000 0.022 0.000 0.839 86 D CB -0.589 40.230 40.800 0.032 0.000 0.955 86 D HN 0.328 nan 8.370 nan 0.000 0.446 87 A N 0.473 123.313 122.820 0.033 0.000 1.883 87 A HA -0.245 4.072 4.320 -0.005 0.000 0.217 87 A C 2.111 179.714 177.584 0.030 0.000 1.186 87 A CA 2.356 54.416 52.037 0.038 0.000 0.624 87 A CB -0.580 18.450 19.000 0.050 0.000 0.822 87 A HN 0.231 nan 8.150 nan 0.000 0.444 88 K N -0.658 119.754 120.400 0.020 0.000 2.057 88 K HA -0.053 4.264 4.320 -0.005 0.000 0.207 88 K C 1.982 178.597 176.600 0.026 0.000 1.049 88 K CA 1.509 57.805 56.287 0.016 0.000 0.931 88 K CB -0.598 31.903 32.500 0.002 0.000 0.714 88 K HN 0.353 nan 8.250 nan 0.000 0.440 89 G N 0.830 109.645 108.800 0.024 0.000 2.421 89 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.216 89 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.216 89 G C 1.304 176.228 174.900 0.040 0.000 1.171 89 G CA 0.894 46.013 45.100 0.030 0.000 0.775 89 G HN 0.268 nan 8.290 nan 0.000 0.543 90 K N 0.279 120.701 120.400 0.038 0.000 2.063 90 K HA -0.066 4.252 4.320 -0.005 0.000 0.208 90 K C 2.962 179.594 176.600 0.054 0.000 1.048 90 K CA 1.383 57.696 56.287 0.043 0.000 0.928 90 K CB -0.215 32.309 32.500 0.040 0.000 0.713 90 K HN 0.234 nan 8.250 nan 0.000 0.442 91 S N 0.798 116.529 115.700 0.052 0.000 2.348 91 S HA -0.166 4.301 4.470 -0.005 0.000 0.221 91 S C 1.691 176.346 174.600 0.092 0.000 1.033 91 S CA 1.409 59.645 58.200 0.060 0.000 1.010 91 S CB -0.155 63.069 63.200 0.040 0.000 0.891 91 S HN 0.315 nan 8.310 nan 0.000 0.442 92 E N 0.719 120.977 120.200 0.096 0.000 2.085 92 E HA -0.208 4.140 4.350 -0.005 0.000 0.194 92 E C 2.115 178.814 176.600 0.165 0.000 0.994 92 E CA 1.306 57.799 56.400 0.155 0.000 0.801 92 E CB -0.184 29.593 29.700 0.129 0.000 0.743 92 E HN 0.576 nan 8.360 nan 0.000 0.453 93 E N 0.681 120.941 120.200 0.101 0.000 2.110 93 E HA -0.186 4.161 4.350 -0.005 0.000 0.193 93 E C 2.002 178.653 176.600 0.085 0.000 0.988 93 E CA 0.946 57.390 56.400 0.072 0.000 0.804 93 E CB 0.030 29.758 29.700 0.047 0.000 0.745 93 E HN 0.304 nan 8.360 nan 0.000 0.458 94 E N 0.451 120.712 120.200 0.101 0.000 2.072 94 E HA -0.118 4.230 4.350 -0.005 0.000 0.190 94 E C 2.128 178.837 176.600 0.182 0.000 0.982 94 E CA 0.593 57.062 56.400 0.115 0.000 0.803 94 E CB 0.048 29.806 29.700 0.096 0.000 0.755 94 E HN 0.226 nan 8.360 nan 0.000 0.453 95 L N 0.508 121.878 121.223 0.245 0.000 2.217 95 L HA -0.090 4.248 4.340 -0.005 0.000 0.211 95 L C 2.498 179.685 176.870 0.528 0.000 1.107 95 L CA 0.550 55.648 54.840 0.430 0.000 0.783 95 L CB -0.323 41.983 42.059 0.413 0.000 0.919 95 L HN 0.142 nan 8.230 nan 0.000 0.442 96 A N 0.234 123.234 122.820 0.300 0.000 1.877 96 A HA -0.271 4.046 4.320 -0.005 0.000 0.216 96 A C 2.186 179.770 177.584 -0.000 0.000 1.186 96 A CA 2.027 54.028 52.037 -0.061 0.000 0.620 96 A CB -0.457 18.438 19.000 -0.175 0.000 0.822 96 A HN 0.377 nan 8.150 nan 0.000 0.443 97 E N -0.438 119.798 120.200 0.059 0.000 2.150 97 E HA -0.122 4.226 4.350 -0.005 0.000 0.193 97 E C 1.761 178.425 176.600 0.107 0.000 0.985 97 E CA 1.024 57.454 56.400 0.050 0.000 0.814 97 E CB -0.335 29.389 29.700 0.041 0.000 0.752 97 E HN 0.475 nan 8.360 nan 0.000 0.466 98 L N -0.486 120.868 121.223 0.218 0.000 2.017 98 L HA -0.051 4.286 4.340 -0.005 0.000 0.208 98 L C 2.095 179.129 176.870 0.275 0.000 1.073 98 L CA 1.574 56.614 54.840 0.333 0.000 0.745 98 L CB -0.514 41.798 42.059 0.421 0.000 0.894 98 L HN 0.247 nan 8.230 nan 0.000 0.432 99 F N 0.105 120.041 119.950 -0.023 0.000 2.095 99 F HA -0.255 4.270 4.527 -0.003 0.000 0.298 99 F C 2.704 178.400 175.800 -0.172 0.000 1.104 99 F CA 1.635 59.443 58.000 -0.319 0.000 1.232 99 F CB -0.305 38.477 39.000 -0.363 0.000 0.987 99 F HN -0.006 nan 8.300 nan 0.000 0.475 100 R N 0.514 121.078 120.500 0.105 0.000 2.115 100 R HA -0.238 4.100 4.340 -0.005 0.000 0.239 100 R C 2.352 178.594 176.300 -0.097 0.000 1.133 100 R CA 2.504 58.606 56.100 0.003 0.000 0.935 100 R CB -1.035 29.247 30.300 -0.029 0.000 0.853 100 R HN 0.387 nan 8.270 nan 0.000 0.433 101 I N -0.436 120.049 120.570 -0.140 0.000 2.179 101 I HA -0.267 3.900 4.170 -0.005 0.000 0.242 101 I C 1.652 177.489 176.117 -0.466 0.000 1.088 101 I CA 1.394 62.499 61.300 -0.326 0.000 1.357 101 I CB -0.169 37.561 38.000 -0.450 0.000 1.051 101 I HN 0.084 nan 8.210 nan 0.000 0.409 102 F N -0.109 119.755 119.950 -0.144 0.000 2.765 102 F HA 0.029 4.553 4.527 -0.005 0.000 0.302 102 F C 0.982 176.639 175.800 -0.239 0.000 1.111 102 F CA -0.042 57.859 58.000 -0.165 0.000 1.359 102 F CB -0.269 38.639 39.000 -0.152 0.000 1.097 102 F HN -0.049 nan 8.300 nan 0.000 0.577 103 D N 0.790 121.066 120.400 -0.206 0.000 2.608 103 D HA 0.029 4.666 4.640 -0.005 0.000 0.224 103 D C 1.560 177.789 176.300 -0.118 0.000 1.123 103 D CA 0.164 54.026 54.000 -0.230 0.000 1.030 103 D CB 0.113 40.722 40.800 -0.318 0.000 1.093 103 D HN 0.047 nan 8.370 nan 0.000 0.497 104 R N 1.414 121.867 120.500 -0.078 0.000 2.148 104 R HA -0.094 4.243 4.340 -0.005 0.000 0.227 104 R C 1.128 177.402 176.300 -0.043 0.000 1.103 104 R CA 0.823 56.885 56.100 -0.064 0.000 0.983 104 R CB -0.140 30.137 30.300 -0.037 0.000 0.874 104 R HN 0.451 nan 8.270 nan 0.000 0.451 105 N N 0.180 118.864 118.700 -0.027 0.000 2.336 105 N HA 0.020 4.757 4.740 -0.005 0.000 0.189 105 N C 0.379 175.886 175.510 -0.005 0.000 1.113 105 N CA 0.696 53.740 53.050 -0.011 0.000 0.858 105 N CB 0.429 38.918 38.487 0.004 0.000 0.970 105 N HN 0.043 nan 8.380 nan 0.000 0.471 106 A N 1.197 124.007 122.820 -0.017 0.000 2.745 106 A HA -0.214 4.103 4.320 -0.005 0.000 0.296 106 A C 0.887 178.484 177.584 0.021 0.000 1.500 106 A CA 1.197 53.230 52.037 -0.007 0.000 0.766 106 A CB -2.156 16.835 19.000 -0.015 0.000 1.030 106 A HN 0.701 nan 8.150 nan 0.000 0.489 107 D N -1.404 119.027 120.400 0.051 0.000 2.339 107 D HA 0.351 4.988 4.640 -0.005 0.000 0.217 107 D C 1.374 177.750 176.300 0.127 0.000 1.050 107 D CA 0.881 54.945 54.000 0.107 0.000 0.856 107 D CB -0.528 40.361 40.800 0.148 0.000 0.922 107 D HN 1.798 nan 8.370 nan 0.000 0.518 108 G N -0.656 108.175 108.800 0.053 0.000 2.175 108 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.244 108 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.244 108 G C -0.289 174.511 174.900 -0.166 0.000 0.982 108 G CA 0.316 45.377 45.100 -0.065 0.000 0.641 108 G HN 0.397 nan 8.290 nan 0.000 0.527 109 Y N -0.816 119.593 120.300 0.182 0.000 2.605 109 Y HA 0.750 5.298 4.550 -0.004 0.000 0.343 109 Y C 0.206 176.064 175.900 -0.070 0.000 1.036 109 Y CA -1.462 56.750 58.100 0.186 0.000 1.065 109 Y CB 1.413 39.946 38.460 0.121 0.000 1.288 109 Y HN -0.002 nan 8.280 nan 0.000 0.481 110 I N 2.688 123.318 120.570 0.101 0.000 2.362 110 I HA 0.203 4.370 4.170 -0.005 0.000 0.289 110 I C -0.660 175.504 176.117 0.078 0.000 0.994 110 I CA -0.681 60.578 61.300 -0.069 0.000 1.158 110 I CB 0.954 38.832 38.000 -0.204 0.000 1.315 110 I HN 0.748 nan 8.210 nan 0.000 0.451 111 D N 4.967 125.394 120.400 0.046 0.000 2.549 111 D HA 0.474 5.111 4.640 -0.005 0.000 0.270 111 D C 0.919 177.250 176.300 0.053 0.000 1.181 111 D CA -0.594 53.436 54.000 0.050 0.000 1.070 111 D CB 0.849 41.668 40.800 0.032 0.000 1.154 111 D HN 0.406 nan 8.370 nan 0.000 0.602 112 A N -0.670 122.177 122.820 0.045 0.000 1.968 112 A HA -0.109 4.208 4.320 -0.005 0.000 0.217 112 A C 1.840 179.453 177.584 0.048 0.000 1.169 112 A CA 1.226 53.292 52.037 0.048 0.000 0.638 112 A CB -0.800 18.219 19.000 0.031 0.000 0.812 112 A HN 0.516 nan 8.150 nan 0.000 0.446 113 E N 0.514 120.737 120.200 0.039 0.000 2.031 113 E HA -0.151 4.196 4.350 -0.005 0.000 0.193 113 E C 1.926 178.556 176.600 0.051 0.000 0.994 113 E CA 1.645 58.069 56.400 0.040 0.000 0.800 113 E CB -0.381 29.339 29.700 0.033 0.000 0.752 113 E HN 0.746 nan 8.360 nan 0.000 0.447 114 E N 0.037 120.264 120.200 0.044 0.000 2.085 114 E HA -0.194 4.153 4.350 -0.005 0.000 0.194 114 E C 2.023 178.645 176.600 0.037 0.000 0.994 114 E CA 0.835 57.264 56.400 0.048 0.000 0.801 114 E CB -0.161 29.543 29.700 0.006 0.000 0.743 114 E HN 0.073 nan 8.360 nan 0.000 0.453 115 L N 0.878 122.138 121.223 0.063 0.000 2.093 115 L HA -0.080 4.257 4.340 -0.005 0.000 0.208 115 L C 2.196 179.172 176.870 0.177 0.000 1.085 115 L CA 1.808 56.721 54.840 0.122 0.000 0.755 115 L CB -0.522 41.649 42.059 0.187 0.000 0.904 115 L HN 0.039 nan 8.230 nan 0.000 0.435 116 A N -0.937 121.963 122.820 0.134 0.000 1.972 116 A HA -0.220 4.097 4.320 -0.005 0.000 0.219 116 A C 2.231 179.871 177.584 0.094 0.000 1.169 116 A CA 1.648 53.764 52.037 0.131 0.000 0.635 116 A CB -0.547 18.492 19.000 0.065 0.000 0.810 116 A HN 0.535 nan 8.150 nan 0.000 0.446 117 E N 0.130 120.354 120.200 0.041 0.000 2.216 117 E HA -0.021 4.326 4.350 -0.005 0.000 0.192 117 E C 1.607 178.081 176.600 -0.211 0.000 0.988 117 E CA 0.738 57.146 56.400 0.013 0.000 0.834 117 E CB -0.396 29.374 29.700 0.117 0.000 0.772 117 E HN 0.625 nan 8.360 nan 0.000 0.479 118 I N -0.117 120.178 120.570 -0.459 0.000 2.163 118 I HA -0.272 3.895 4.170 -0.005 0.000 0.243 118 I C 1.679 177.442 176.117 -0.591 0.000 1.085 118 I CA 1.155 61.903 61.300 -0.921 0.000 1.347 118 I CB -0.293 37.245 38.000 -0.771 0.000 1.044 118 I HN 0.121 nan 8.210 nan 0.000 0.408 119 F N 0.368 120.200 119.950 -0.197 0.000 2.146 119 F HA -0.157 4.367 4.527 -0.005 0.000 0.298 119 F C 2.704 178.456 175.800 -0.080 0.000 1.096 119 F CA 1.372 59.302 58.000 -0.117 0.000 1.275 119 F CB -0.517 38.428 39.000 -0.091 0.000 1.008 119 F HN -0.071 nan 8.300 nan 0.000 0.480 120 R N 0.542 121.098 120.500 0.093 0.000 2.075 120 R HA -0.104 4.234 4.340 -0.005 0.000 0.232 120 R C 2.234 178.563 176.300 0.048 0.000 1.126 120 R CA 1.265 57.412 56.100 0.078 0.000 0.963 120 R CB -0.486 29.860 30.300 0.076 0.000 0.858 120 R HN 0.266 nan 8.270 nan 0.000 0.435 121 A N 0.037 122.862 122.820 0.008 0.000 2.015 121 A HA -0.051 4.267 4.320 -0.005 0.000 0.219 121 A C 2.003 179.601 177.584 0.023 0.000 1.163 121 A CA 1.429 53.495 52.037 0.049 0.000 0.646 121 A CB -0.175 18.908 19.000 0.139 0.000 0.806 121 A HN 0.377 nan 8.150 nan 0.000 0.448 122 S N -1.446 114.228 115.700 -0.044 0.000 2.515 122 S HA 0.281 4.748 4.470 -0.005 0.000 0.231 122 S C 1.477 176.094 174.600 0.028 0.000 0.987 122 S CA 0.920 59.104 58.200 -0.026 0.000 0.936 122 S CB -0.113 63.028 63.200 -0.099 0.000 0.766 122 S HN 1.623 nan 8.310 nan 0.000 0.528 123 G N 1.456 110.287 108.800 0.051 0.000 2.141 123 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.242 123 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.242 123 G C -0.213 174.740 174.900 0.089 0.000 0.982 123 G CA 0.158 45.298 45.100 0.066 0.000 0.662 123 G HN 0.480 nan 8.290 nan 0.000 0.527 124 E N 0.755 121.024 120.200 0.116 0.000 2.133 124 E HA 0.462 4.809 4.350 -0.005 0.000 0.274 124 E C 0.170 176.849 176.600 0.132 0.000 0.930 124 E CA -0.998 55.484 56.400 0.138 0.000 0.770 124 E CB 0.216 30.028 29.700 0.187 0.000 1.104 124 E HN 0.336 nan 8.360 nan 0.000 0.403 125 H N 4.964 124.059 119.070 0.042 0.000 2.955 125 H HA 0.294 4.848 4.556 -0.004 0.000 0.290 125 H C -1.007 174.309 175.328 -0.020 0.000 1.047 125 H CA -0.003 56.055 56.048 0.017 0.000 1.484 125 H CB 0.250 30.016 29.762 0.007 0.000 1.501 125 H HN 0.243 nan 8.280 nan 0.000 0.521 126 V N 4.882 124.442 119.914 -0.591 0.000 2.823 126 V HA 0.179 4.296 4.120 -0.005 0.000 0.312 126 V C 0.395 176.182 176.094 -0.512 0.000 1.072 126 V CA -0.938 61.050 62.300 -0.520 0.000 0.937 126 V CB 2.091 33.643 31.823 -0.452 0.000 1.013 126 V HN 0.917 nan 8.190 nan 0.000 0.430 127 T N -1.066 113.272 114.554 -0.361 0.000 2.849 127 T HA 0.267 4.614 4.350 -0.005 0.000 0.284 127 T C 0.638 175.252 174.700 -0.143 0.000 1.004 127 T CA -0.262 61.716 62.100 -0.203 0.000 1.021 127 T CB 0.988 69.787 68.868 -0.115 0.000 1.013 127 T HN 0.663 nan 8.240 nan 0.000 0.527 128 D N 0.270 120.622 120.400 -0.081 0.000 2.123 128 D HA -0.093 4.544 4.640 -0.005 0.000 0.196 128 D C 1.935 178.200 176.300 -0.058 0.000 0.992 128 D CA 1.225 55.192 54.000 -0.054 0.000 0.833 128 D CB -0.066 40.719 40.800 -0.026 0.000 0.954 128 D HN 0.745 nan 8.370 nan 0.000 0.455 129 E N 0.437 120.602 120.200 -0.058 0.000 2.072 129 E HA -0.155 4.192 4.350 -0.005 0.000 0.191 129 E C 1.836 178.391 176.600 -0.074 0.000 0.985 129 E CA 0.787 57.155 56.400 -0.053 0.000 0.801 129 E CB 0.065 29.740 29.700 -0.042 0.000 0.750 129 E HN 0.259 nan 8.360 nan 0.000 0.452 130 E N -0.159 119.977 120.200 -0.108 0.000 2.070 130 E HA -0.228 4.119 4.350 -0.005 0.000 0.197 130 E C 1.864 178.367 176.600 -0.162 0.000 1.004 130 E CA 1.191 57.501 56.400 -0.151 0.000 0.805 130 E CB -0.033 29.537 29.700 -0.216 0.000 0.744 130 E HN 0.245 nan 8.360 nan 0.000 0.451 131 I N 0.871 121.350 120.570 -0.152 0.000 2.179 131 I HA -0.210 3.958 4.170 -0.005 0.000 0.242 131 I C 2.272 178.361 176.117 -0.047 0.000 1.088 131 I CA 1.354 62.588 61.300 -0.109 0.000 1.357 131 I CB -0.925 37.036 38.000 -0.064 0.000 1.051 131 I HN 0.092 nan 8.210 nan 0.000 0.409 132 E N 0.724 120.900 120.200 -0.039 0.000 2.150 132 E HA -0.112 4.235 4.350 -0.005 0.000 0.193 132 E C 2.421 179.010 176.600 -0.018 0.000 0.985 132 E CA 1.073 57.462 56.400 -0.018 0.000 0.814 132 E CB -0.069 29.621 29.700 -0.018 0.000 0.752 132 E HN 0.260 nan 8.360 nan 0.000 0.466 133 S N -0.079 115.600 115.700 -0.034 0.000 2.368 133 S HA -0.080 4.387 4.470 -0.005 0.000 0.224 133 S C 1.884 176.469 174.600 -0.025 0.000 1.029 133 S CA 0.621 58.803 58.200 -0.031 0.000 0.988 133 S CB -0.222 62.952 63.200 -0.044 0.000 0.838 133 S HN 0.172 nan 8.310 nan 0.000 0.462 134 L N 1.195 122.396 121.223 -0.037 0.000 2.042 134 L HA -0.150 4.187 4.340 -0.005 0.000 0.210 134 L C 2.531 179.418 176.870 0.028 0.000 1.076 134 L CA 1.097 55.928 54.840 -0.014 0.000 0.749 134 L CB -0.387 41.652 42.059 -0.033 0.000 0.893 134 L HN 0.298 nan 8.230 nan 0.000 0.432 135 M N -0.651 118.969 119.600 0.033 0.000 2.082 135 M HA -0.292 4.186 4.480 -0.005 0.000 0.258 135 M C 2.301 178.625 176.300 0.040 0.000 1.071 135 M CA 1.762 57.094 55.300 0.053 0.000 1.103 135 M CB -1.172 31.453 32.600 0.042 0.000 1.307 135 M HN 0.213 nan 8.290 nan 0.000 0.409 136 K N 0.242 120.654 120.400 0.020 0.000 1.991 136 K HA -0.249 4.068 4.320 -0.005 0.000 0.212 136 K C 1.720 178.329 176.600 0.016 0.000 1.049 136 K CA 2.361 58.656 56.287 0.014 0.000 0.932 136 K CB -0.331 32.170 32.500 0.003 0.000 0.717 136 K HN 0.231 nan 8.250 nan 0.000 0.441 137 D N -0.906 119.500 120.400 0.010 0.000 2.104 137 D HA -0.124 4.513 4.640 -0.005 0.000 0.194 137 D C 1.815 178.126 176.300 0.018 0.000 0.994 137 D CA 1.795 55.799 54.000 0.008 0.000 0.830 137 D CB -0.371 40.428 40.800 -0.002 0.000 0.959 137 D HN 0.421 nan 8.370 nan 0.000 0.452 138 G N -0.563 108.256 108.800 0.032 0.000 2.422 138 G HA2 -0.211 3.747 3.960 -0.005 0.000 0.218 138 G HA3 -0.211 3.747 3.960 -0.005 0.000 0.218 138 G C 0.617 175.552 174.900 0.059 0.000 1.140 138 G CA 0.528 45.657 45.100 0.049 0.000 0.775 138 G HN 0.293 nan 8.290 nan 0.000 0.545 139 D N 0.267 120.701 120.400 0.057 0.000 2.441 139 D HA 0.147 4.784 4.640 -0.005 0.000 0.243 139 D C 1.603 177.927 176.300 0.041 0.000 1.257 139 D CA -0.143 53.892 54.000 0.058 0.000 1.027 139 D CB 0.352 41.180 40.800 0.047 0.000 1.084 139 D HN -0.061 nan 8.370 nan 0.000 0.514 140 K N 2.037 122.462 120.400 0.042 0.000 2.103 140 K HA -0.082 4.236 4.320 -0.005 0.000 0.204 140 K C 1.371 177.987 176.600 0.026 0.000 1.052 140 K CA 0.657 56.960 56.287 0.027 0.000 0.945 140 K CB -0.236 32.277 32.500 0.022 0.000 0.722 140 K HN 0.506 nan 8.250 nan 0.000 0.443 141 N N 0.987 119.709 118.700 0.036 0.000 2.383 141 N HA -0.077 4.660 4.740 -0.005 0.000 0.192 141 N C -0.378 175.146 175.510 0.025 0.000 1.141 141 N CA 0.125 53.194 53.050 0.031 0.000 0.851 141 N CB -0.367 38.145 38.487 0.042 0.000 0.976 141 N HN 0.005 nan 8.380 nan 0.000 0.465 142 N N 1.298 120.011 118.700 0.022 0.000 2.721 142 N HA -0.165 4.573 4.740 -0.005 0.000 0.249 142 N C -0.599 174.913 175.510 0.003 0.000 1.072 142 N CA 1.280 54.337 53.050 0.012 0.000 0.710 142 N CB -1.044 37.447 38.487 0.008 0.000 0.993 142 N HN 0.708 nan 8.380 nan 0.000 0.547 143 D N -1.324 119.077 120.400 0.001 0.000 2.328 143 D HA 0.210 4.847 4.640 -0.005 0.000 0.221 143 D C 1.378 177.646 176.300 -0.054 0.000 1.072 143 D CA 0.770 54.754 54.000 -0.026 0.000 0.850 143 D CB -0.261 40.521 40.800 -0.031 0.000 0.922 143 D HN 0.410 nan 8.370 nan 0.000 0.516 144 G N 0.284 109.067 108.800 -0.029 0.000 2.162 144 G HA2 -0.325 3.632 3.960 -0.005 0.000 0.260 144 G HA3 -0.325 3.632 3.960 -0.005 0.000 0.260 144 G C 0.219 175.095 174.900 -0.039 0.000 0.976 144 G CA 0.243 45.325 45.100 -0.030 0.000 0.655 144 G HN 0.538 nan 8.290 nan 0.000 0.533 145 R N -0.850 119.623 120.500 -0.046 0.000 2.888 145 R HA 0.743 5.080 4.340 -0.005 0.000 0.266 145 R C -0.489 175.897 176.300 0.142 0.000 1.020 145 R CA -1.138 54.942 56.100 -0.032 0.000 0.963 145 R CB 1.383 31.465 30.300 -0.362 0.000 1.197 145 R HN 0.066 nan 8.270 nan 0.000 0.481 146 I N 2.781 123.511 120.570 0.265 0.000 2.330 146 I HA 0.163 4.331 4.170 -0.005 0.000 0.289 146 I C -0.211 176.233 176.117 0.544 0.000 1.001 146 I CA -0.808 60.703 61.300 0.352 0.000 1.193 146 I CB 0.689 38.887 38.000 0.330 0.000 1.345 146 I HN 0.711 nan 8.210 nan 0.000 0.461 147 D N 4.476 125.156 120.400 0.465 0.000 2.506 147 D HA 0.121 4.759 4.640 -0.005 0.000 0.272 147 D C 1.000 177.414 176.300 0.190 0.000 1.214 147 D CA -0.478 53.713 54.000 0.319 0.000 1.067 147 D CB 0.671 41.578 40.800 0.179 0.000 1.117 147 D HN 0.283 nan 8.370 nan 0.000 0.578 148 F N -0.060 119.686 119.950 -0.339 0.000 2.134 148 F HA -0.105 4.419 4.527 -0.005 0.000 0.299 148 F C 1.647 177.382 175.800 -0.108 0.000 1.097 148 F CA 1.431 59.089 58.000 -0.571 0.000 1.264 148 F CB -0.261 38.277 39.000 -0.770 0.000 1.001 148 F HN 0.311 nan 8.300 nan 0.000 0.479 149 D N -0.053 120.168 120.400 -0.299 0.000 2.183 149 D HA -0.142 4.495 4.640 -0.005 0.000 0.203 149 D C 1.987 178.178 176.300 -0.183 0.000 0.969 149 D CA 1.055 54.873 54.000 -0.303 0.000 0.842 149 D CB 0.004 40.730 40.800 -0.123 0.000 0.957 149 D HN 0.500 nan 8.370 nan 0.000 0.484 150 E N -0.227 119.946 120.200 -0.044 0.000 2.150 150 E HA -0.152 4.195 4.350 -0.005 0.000 0.193 150 E C 1.825 178.464 176.600 0.066 0.000 0.985 150 E CA 0.386 56.804 56.400 0.031 0.000 0.814 150 E CB -0.082 29.687 29.700 0.114 0.000 0.752 150 E HN 0.223 nan 8.360 nan 0.000 0.466 151 F N 1.279 121.194 119.950 -0.058 0.000 2.075 151 F HA -0.205 4.319 4.527 -0.005 0.000 0.297 151 F C 2.025 177.753 175.800 -0.121 0.000 1.113 151 F CA 0.922 58.933 58.000 0.019 0.000 1.218 151 F CB -0.300 38.857 39.000 0.262 0.000 0.984 151 F HN -0.029 nan 8.300 nan 0.000 0.472 152 L N 1.295 122.337 121.223 -0.302 0.000 1.971 152 L HA -0.264 4.073 4.340 -0.005 0.000 0.215 152 L C 2.509 179.229 176.870 -0.250 0.000 1.072 152 L CA 2.547 57.167 54.840 -0.368 0.000 0.758 152 L CB -1.308 40.433 42.059 -0.530 0.000 0.889 152 L HN 0.268 nan 8.230 nan 0.000 0.433 153 K N -1.023 119.260 120.400 -0.196 0.000 2.281 153 K HA -0.218 4.100 4.320 -0.005 0.000 0.203 153 K C 2.038 178.571 176.600 -0.112 0.000 1.046 153 K CA 1.857 58.069 56.287 -0.125 0.000 0.938 153 K CB -0.351 32.096 32.500 -0.088 0.000 0.737 153 K HN 0.399 nan 8.250 nan 0.000 0.458 154 M N -0.458 119.059 119.600 -0.139 0.000 2.334 154 M HA 0.086 4.563 4.480 -0.005 0.000 0.266 154 M C -0.107 176.103 176.300 -0.150 0.000 1.082 154 M CA 0.470 55.703 55.300 -0.111 0.000 1.141 154 M CB 0.283 32.838 32.600 -0.075 0.000 1.380 154 M HN 0.115 nan 8.290 nan 0.000 0.440 155 M N 0.000 119.441 119.600 -0.265 0.000 2.572 155 M HA 0.000 4.477 4.480 -0.005 0.000 0.227 155 M CA 0.000 55.152 55.300 -0.246 0.000 0.988 155 M CB 0.000 32.338 32.600 -0.436 0.000 1.302 155 M HN 0.000 nan 8.290 nan 0.000 0.411