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 3ccq_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRHPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV 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 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 E N 1.280 121.444 120.200 -0.060 0.000 2.360 2 E HA 0.503 4.853 4.350 0.000 0.000 0.269 2 E C -0.284 176.286 176.600 -0.051 0.000 1.022 2 E CA -0.114 56.250 56.400 -0.060 0.000 0.887 2 E CB 1.191 30.837 29.700 -0.090 0.000 0.990 2 E HN 0.610 nan 8.360 nan 0.000 0.426 3 A N 4.700 127.502 122.820 -0.029 0.000 2.561 3 A HA -0.062 4.258 4.320 0.000 0.000 0.234 3 A C 0.984 178.555 177.584 -0.022 0.000 1.055 3 A CA 0.162 52.189 52.037 -0.016 0.000 0.756 3 A CB 0.245 19.240 19.000 -0.009 0.000 0.986 3 A HN 0.899 nan 8.150 nan 0.000 0.505 4 L N 1.994 123.213 121.223 -0.007 0.000 2.095 4 L HA 0.143 4.483 4.340 0.000 0.000 0.204 4 L C 1.900 178.773 176.870 0.006 0.000 1.080 4 L CA 1.336 56.175 54.840 -0.001 0.000 0.759 4 L CB -0.308 41.764 42.059 0.021 0.000 0.914 4 L HN 1.232 nan 8.230 nan 0.000 0.439 5 G N -0.227 108.579 108.800 0.009 0.000 2.130 5 G HA2 -0.052 3.908 3.960 0.000 0.000 0.216 5 G HA3 -0.052 3.908 3.960 0.000 0.000 0.216 5 G C 0.008 174.919 174.900 0.019 0.000 0.999 5 G CA 0.023 45.130 45.100 0.011 0.000 0.686 5 G HN 0.693 nan 8.290 nan 0.000 0.515 6 A N -0.737 122.097 122.820 0.024 0.000 2.594 6 A HA 0.648 4.968 4.320 0.000 0.000 0.296 6 A C -1.289 176.315 177.584 0.033 0.000 1.061 6 A CA -0.399 51.657 52.037 0.031 0.000 0.689 6 A CB 0.994 20.019 19.000 0.042 0.000 1.280 6 A HN 0.181 nan 8.150 nan 0.000 0.406 7 D N 0.904 121.323 120.400 0.032 0.000 2.280 7 D HA 0.481 5.121 4.640 0.000 0.000 0.243 7 D C -0.314 176.009 176.300 0.039 0.000 1.129 7 D CA 0.312 54.331 54.000 0.032 0.000 0.848 7 D CB 1.518 42.333 40.800 0.026 0.000 1.107 7 D HN 0.285 nan 8.370 nan 0.000 0.471 8 V N 2.531 122.470 119.914 0.042 0.000 2.435 8 V HA 0.388 4.508 4.120 0.000 0.000 0.290 8 V C 0.374 176.491 176.094 0.038 0.000 1.030 8 V CA -0.694 61.633 62.300 0.046 0.000 0.881 8 V CB 1.893 33.745 31.823 0.049 0.000 0.983 8 V HN 0.502 nan 8.190 nan 0.000 0.445 9 T N 4.463 119.038 114.554 0.036 0.000 2.832 9 T HA 0.273 4.623 4.350 0.000 0.000 0.313 9 T C -0.041 174.672 174.700 0.023 0.000 1.035 9 T CA -0.349 61.767 62.100 0.028 0.000 0.950 9 T CB 0.483 69.366 68.868 0.026 0.000 0.984 9 T HN 0.696 nan 8.240 nan 0.000 0.486 10 Q N 1.675 121.483 119.800 0.013 0.000 2.339 10 Q HA 0.224 4.564 4.340 0.000 0.000 0.308 10 Q C 1.418 177.416 176.000 -0.004 0.000 1.097 10 Q CA 0.303 56.102 55.803 -0.005 0.000 1.007 10 Q CB 0.207 28.922 28.738 -0.037 0.000 1.051 10 Q HN 0.841 nan 8.270 nan 0.000 0.381 11 G N 3.009 111.810 108.800 0.001 0.000 2.986 11 G HA2 0.207 4.167 3.960 0.000 0.000 0.213 11 G HA3 0.207 4.167 3.960 0.000 0.000 0.213 11 G C 0.009 174.908 174.900 -0.002 0.000 1.156 11 G CA -0.082 45.022 45.100 0.007 0.000 0.763 11 G HN 0.407 nan 8.290 nan 0.000 0.547 12 L N -0.255 120.957 121.223 -0.018 0.000 2.303 12 L HA 0.675 5.015 4.340 0.000 0.000 0.266 12 L C -0.360 176.491 176.870 -0.032 0.000 1.011 12 L CA -0.924 53.902 54.840 -0.022 0.000 0.818 12 L CB 2.135 44.174 42.059 -0.032 0.000 1.326 12 L HN -0.021 nan 8.230 nan 0.000 0.435 13 E N 0.089 120.279 120.200 -0.017 0.000 2.410 13 E HA 0.265 4.615 4.350 0.000 0.000 0.269 13 E C -1.371 175.217 176.600 -0.021 0.000 0.937 13 E CA -1.109 55.286 56.400 -0.007 0.000 0.793 13 E CB 2.786 32.522 29.700 0.060 0.000 1.314 13 E HN 0.339 nan 8.360 nan 0.000 0.447 14 K N 0.346 120.731 120.400 -0.025 0.000 2.436 14 K HA 0.112 4.432 4.320 0.000 0.000 0.282 14 K C 0.531 177.107 176.600 -0.040 0.000 1.044 14 K CA 1.314 57.580 56.287 -0.034 0.000 1.028 14 K CB -0.201 32.280 32.500 -0.032 0.000 0.919 14 K HN 0.751 nan 8.250 nan 0.000 0.474 15 G N 2.266 111.046 108.800 -0.033 0.000 2.201 15 G HA2 -0.219 3.741 3.960 0.000 0.000 0.212 15 G HA3 -0.219 3.741 3.960 0.000 0.000 0.212 15 G C -0.064 174.823 174.900 -0.021 0.000 0.994 15 G CA -0.008 45.073 45.100 -0.032 0.000 0.644 15 G HN 0.623 nan 8.290 nan 0.000 0.508 16 S N 0.486 116.175 115.700 -0.018 0.000 2.572 16 S HA 0.541 5.011 4.470 0.000 0.000 0.279 16 S C 0.485 175.075 174.600 -0.017 0.000 1.341 16 S CA 0.042 58.234 58.200 -0.013 0.000 1.043 16 S CB 0.795 63.987 63.200 -0.013 0.000 0.887 16 S HN 0.388 nan 8.310 nan 0.000 0.516 17 L N 4.663 125.878 121.223 -0.013 0.000 2.262 17 L HA 0.558 4.898 4.340 0.000 0.000 0.288 17 L C 0.021 176.881 176.870 -0.017 0.000 1.035 17 L CA -0.366 54.465 54.840 -0.015 0.000 0.820 17 L CB 0.352 42.404 42.059 -0.011 0.000 1.204 17 L HN 0.608 nan 8.230 nan 0.000 0.424 18 I N -0.936 119.620 120.570 -0.023 0.000 3.067 18 I HA 0.588 4.758 4.170 0.000 0.000 0.312 18 I C -0.098 176.001 176.117 -0.030 0.000 1.073 18 I CA -0.689 60.595 61.300 -0.027 0.000 1.016 18 I CB 2.208 40.186 38.000 -0.037 0.000 1.227 18 I HN 0.224 nan 8.210 nan 0.000 0.456 19 T N 2.104 116.638 114.554 -0.032 0.000 2.869 19 T HA 0.140 4.490 4.350 0.000 0.000 0.295 19 T C -0.369 174.306 174.700 -0.043 0.000 0.987 19 T CA -0.176 61.905 62.100 -0.032 0.000 1.109 19 T CB 0.643 69.495 68.868 -0.028 0.000 0.932 19 T HN 0.664 nan 8.240 nan 0.000 0.518 20 C N 4.691 123.968 119.300 -0.039 0.000 2.192 20 C HA 0.626 5.086 4.460 0.000 0.000 0.337 20 C C 1.151 176.115 174.990 -0.043 0.000 1.103 20 C CA -0.981 58.010 59.018 -0.045 0.000 1.581 20 C CB -2.234 25.482 27.740 -0.040 0.000 2.070 20 C HN 0.946 nan 8.230 nan 0.000 0.485 21 A N 5.694 128.483 122.820 -0.052 0.000 3.026 21 A HA 0.498 4.818 4.320 0.000 0.000 0.272 21 A C 0.104 177.663 177.584 -0.042 0.000 1.782 21 A CA 0.159 52.168 52.037 -0.047 0.000 1.451 21 A CB -0.538 18.427 19.000 -0.057 0.000 1.081 21 A HN 1.017 nan 8.150 nan 0.000 0.611 22 D N -1.220 119.159 120.400 -0.035 0.000 2.865 22 D HA 0.110 4.750 4.640 0.000 0.000 0.343 22 D C -0.592 175.693 176.300 -0.024 0.000 1.372 22 D CA -0.369 53.612 54.000 -0.030 0.000 0.862 22 D CB -0.173 40.605 40.800 -0.037 0.000 1.425 22 D HN 0.069 nan 8.370 nan 0.000 0.501 23 N N -1.476 117.211 118.700 -0.021 0.000 2.389 23 N HA 0.115 4.855 4.740 0.000 0.000 0.260 23 N C 0.700 176.199 175.510 -0.018 0.000 1.191 23 N CA 0.174 53.214 53.050 -0.017 0.000 0.885 23 N CB -0.002 38.477 38.487 -0.013 0.000 1.162 23 N HN 0.498 nan 8.380 nan 0.000 0.512 24 T N -4.379 110.162 114.554 -0.022 0.000 2.995 24 T HA 0.193 4.543 4.350 0.000 0.000 0.269 24 T C 1.532 176.221 174.700 -0.018 0.000 1.091 24 T CA 1.030 63.117 62.100 -0.022 0.000 1.128 24 T CB -0.286 68.566 68.868 -0.027 0.000 0.891 24 T HN 0.463 nan 8.240 nan 0.000 0.492 25 G N 0.793 109.582 108.800 -0.018 0.000 2.211 25 G HA2 0.097 4.057 3.960 0.000 0.000 0.201 25 G HA3 0.097 4.057 3.960 0.000 0.000 0.201 25 G C 0.177 175.067 174.900 -0.016 0.000 0.997 25 G CA -0.228 44.863 45.100 -0.015 0.000 0.652 25 G HN 1.103 nan 8.290 nan 0.000 0.500 26 A N 0.205 123.013 122.820 -0.020 0.000 2.289 26 A HA 0.827 5.147 4.320 0.000 0.000 0.298 26 A C 1.044 178.614 177.584 -0.022 0.000 1.208 26 A CA 0.242 52.266 52.037 -0.021 0.000 0.845 26 A CB 0.577 19.562 19.000 -0.026 0.000 1.125 26 A HN 0.365 nan 8.150 nan 0.000 0.517 27 R N 0.960 121.448 120.500 -0.019 0.000 2.142 27 R HA 0.159 4.499 4.340 0.000 0.000 0.204 27 R C 0.335 176.623 176.300 -0.020 0.000 1.059 27 R CA 0.549 56.638 56.100 -0.018 0.000 1.055 27 R CB 0.390 30.682 30.300 -0.014 0.000 0.976 27 R HN 0.818 nan 8.270 nan 0.000 0.483 28 E N 1.085 121.274 120.200 -0.019 0.000 2.210 28 E HA 0.363 4.713 4.350 0.000 0.000 0.266 28 E C -1.306 175.280 176.600 -0.023 0.000 0.883 28 E CA -0.386 56.002 56.400 -0.020 0.000 0.761 28 E CB 1.303 30.994 29.700 -0.016 0.000 1.156 28 E HN -0.003 nan 8.360 nan 0.000 0.412 29 L N 3.637 124.844 121.223 -0.027 0.000 2.334 29 L HA 0.538 4.878 4.340 0.000 0.000 0.273 29 L C -0.208 176.646 176.870 -0.027 0.000 1.013 29 L CA -0.928 53.894 54.840 -0.029 0.000 0.816 29 L CB 1.804 43.840 42.059 -0.038 0.000 1.278 29 L HN 0.411 nan 8.230 nan 0.000 0.431 30 K N 1.978 122.362 120.400 -0.025 0.000 2.358 30 K HA 0.473 4.793 4.320 0.000 0.000 0.260 30 K C -1.073 175.512 176.600 -0.025 0.000 0.956 30 K CA -0.625 55.648 56.287 -0.023 0.000 0.834 30 K CB 1.831 34.319 32.500 -0.020 0.000 1.102 30 K HN 0.363 nan 8.250 nan 0.000 0.431 31 V N 6.573 126.471 119.914 -0.027 0.000 2.572 31 V HA 0.045 4.165 4.120 0.000 0.000 0.291 31 V C 1.247 177.327 176.094 -0.023 0.000 1.039 31 V CA 0.343 62.626 62.300 -0.028 0.000 1.055 31 V CB 0.815 32.618 31.823 -0.033 0.000 0.969 31 V HN 0.843 nan 8.190 nan 0.000 0.482 32 I N 1.776 122.336 120.570 -0.017 0.000 3.443 32 I HA 0.158 4.328 4.170 0.000 0.000 0.277 32 I C 0.769 176.885 176.117 -0.001 0.000 1.169 32 I CA 0.613 61.907 61.300 -0.010 0.000 1.419 32 I CB 0.777 38.774 38.000 -0.005 0.000 1.331 32 I HN 0.623 nan 8.210 nan 0.000 0.458 33 S N -0.317 115.387 115.700 0.007 0.000 2.607 33 S HA 0.543 5.013 4.470 0.000 0.000 0.273 33 S C -0.866 173.753 174.600 0.031 0.000 1.148 33 S CA -0.486 57.730 58.200 0.027 0.000 0.833 33 S CB 3.075 66.301 63.200 0.045 0.000 1.130 33 S HN -0.167 nan 8.310 nan 0.000 0.470 34 V N 2.258 122.203 119.914 0.050 0.000 2.378 34 V HA 0.313 4.433 4.120 0.000 0.000 0.288 34 V C -0.253 175.930 176.094 0.147 0.000 1.016 34 V CA -0.656 61.681 62.300 0.062 0.000 0.840 34 V CB 0.813 32.605 31.823 -0.051 0.000 0.994 34 V HN 0.969 nan 8.190 nan 0.000 0.431 35 H N 4.187 123.296 119.070 0.065 0.000 3.216 35 H HA 0.294 4.850 4.556 0.000 0.000 0.283 35 H C 1.333 176.725 175.328 0.107 0.000 0.921 35 H CA 1.881 57.975 56.048 0.077 0.000 1.419 35 H CB 0.268 30.070 29.762 0.067 0.000 1.460 35 H HN 1.070 nan 8.280 nan 0.000 0.553 36 G N 3.412 112.031 108.800 -0.302 0.000 2.162 36 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 36 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 36 G C -0.110 174.800 174.900 0.016 0.000 0.976 36 G CA 0.389 45.385 45.100 -0.172 0.000 0.655 36 G HN 0.757 nan 8.290 nan 0.000 0.533 37 Y N 1.236 121.508 120.300 -0.047 0.000 2.308 37 Y HA 0.617 5.167 4.550 0.000 0.000 0.329 37 Y C 0.214 176.104 175.900 -0.016 0.000 1.111 37 Y CA -0.439 57.654 58.100 -0.012 0.000 1.179 37 Y CB 1.852 40.319 38.460 0.011 0.000 1.201 37 Y HN 0.320 nan 8.280 nan 0.000 0.483 38 S N 4.758 120.025 115.700 -0.723 0.000 2.779 38 S HA 0.607 5.077 4.470 0.000 0.000 0.293 38 S C -0.006 174.108 174.600 -0.809 0.000 1.150 38 S CA -0.126 57.763 58.200 -0.518 0.000 1.057 38 S CB 0.101 63.140 63.200 -0.269 0.000 1.021 38 S HN 1.140 nan 8.310 nan 0.000 0.485 39 G N 1.976 110.431 108.800 -0.575 0.000 2.873 39 G HA2 0.574 4.534 3.960 0.000 0.000 0.170 39 G HA3 0.574 4.534 3.960 0.000 0.000 0.170 39 G C -0.051 174.776 174.900 -0.122 0.000 1.608 39 G CA 0.042 44.965 45.100 -0.295 0.000 1.084 39 G HN 0.838 nan 8.290 nan 0.000 0.563 40 T N -1.549 112.998 114.554 -0.012 0.000 2.853 40 T HA 0.401 4.751 4.350 0.000 0.000 0.311 40 T C -0.794 173.922 174.700 0.027 0.000 1.307 40 T CA -0.664 61.434 62.100 -0.004 0.000 1.019 40 T CB 1.461 70.327 68.868 -0.002 0.000 1.264 40 T HN 0.546 nan 8.240 nan 0.000 0.497 41 K N 2.458 122.869 120.400 0.019 0.000 2.530 41 K HA -0.045 4.275 4.320 0.000 0.000 0.280 41 K C 0.435 177.061 176.600 0.043 0.000 1.004 41 K CA 0.853 57.157 56.287 0.029 0.000 1.071 41 K CB 0.006 32.516 32.500 0.018 0.000 0.876 41 K HN 0.686 nan 8.250 nan 0.000 0.487 42 N N 0.671 119.408 118.700 0.063 0.000 2.924 42 N HA -0.234 4.506 4.740 0.000 0.000 0.210 42 N C -0.249 175.338 175.510 0.128 0.000 0.902 42 N CA 1.337 54.438 53.050 0.085 0.000 1.061 42 N CB -0.984 37.534 38.487 0.051 0.000 0.985 42 N HN 0.761 nan 8.380 nan 0.000 0.600 43 R N 1.688 122.254 120.500 0.111 0.000 2.491 43 R HA 0.089 4.429 4.340 0.000 0.000 0.283 43 R C -0.625 175.832 176.300 0.261 0.000 1.072 43 R CA -0.112 56.062 56.100 0.123 0.000 1.048 43 R CB 0.297 30.663 30.300 0.110 0.000 0.983 43 R HN 0.087 nan 8.270 nan 0.000 0.450 44 H N 5.177 124.280 119.070 0.056 0.000 2.690 44 H HA 0.156 4.712 4.556 0.000 0.000 0.314 44 H C -1.891 173.465 175.328 0.046 0.000 1.069 44 H CA -2.388 53.684 56.048 0.041 0.000 1.436 44 H CB 0.580 30.351 29.762 0.013 0.000 1.462 44 H HN 0.474 nan 8.280 nan 0.000 0.511 45 P HA -0.004 nan 4.420 nan 0.000 0.261 45 P C -0.284 176.884 177.300 -0.221 0.000 1.203 45 P CA -0.127 62.999 63.100 0.043 0.000 0.767 45 P CB 0.417 32.191 31.700 0.123 0.000 0.785 46 K N 2.440 122.560 120.400 -0.467 0.000 2.144 46 K HA 0.756 5.076 4.320 0.000 0.000 0.270 46 K C -0.556 175.810 176.600 -0.391 0.000 1.005 46 K CA -1.020 55.066 56.287 -0.335 0.000 0.932 46 K CB 1.334 33.723 32.500 -0.185 0.000 1.021 46 K HN 0.347 nan 8.250 nan 0.000 0.462 47 A N 1.645 124.350 122.820 -0.192 0.000 2.393 47 A HA 0.765 5.085 4.320 0.000 0.000 0.306 47 A C -0.625 176.918 177.584 -0.068 0.000 1.050 47 A CA -0.439 51.520 52.037 -0.129 0.000 0.724 47 A CB 1.913 20.854 19.000 -0.097 0.000 1.248 47 A HN 0.890 nan 8.150 nan 0.000 0.424 48 G N -0.144 108.633 108.800 -0.038 0.000 2.798 48 G HA2 0.567 4.527 3.960 0.000 0.000 0.286 48 G HA3 0.567 4.527 3.960 0.000 0.000 0.286 48 G C -0.780 174.122 174.900 0.002 0.000 1.389 48 G CA -0.896 44.197 45.100 -0.011 0.000 0.894 48 G HN 1.165 nan 8.290 nan 0.000 0.488 49 L N 0.551 121.780 121.223 0.011 0.000 2.578 49 L HA 0.345 4.685 4.340 0.000 0.000 0.279 49 L C 1.466 178.363 176.870 0.045 0.000 1.227 49 L CA 1.980 56.825 54.840 0.008 0.000 0.900 49 L CB 0.371 42.446 42.059 0.026 0.000 1.144 49 L HN 1.620 nan 8.230 nan 0.000 0.496 50 G N 2.376 111.215 108.800 0.065 0.000 2.175 50 G HA2 -0.225 3.735 3.960 0.000 0.000 0.244 50 G HA3 -0.225 3.735 3.960 0.000 0.000 0.244 50 G C -0.059 174.965 174.900 0.206 0.000 0.982 50 G CA 0.083 45.275 45.100 0.154 0.000 0.641 50 G HN 0.669 nan 8.290 nan 0.000 0.527 51 D N 0.271 120.742 120.400 0.119 0.000 2.193 51 D HA 0.440 5.080 4.640 0.000 0.000 0.249 51 D C 0.198 176.540 176.300 0.070 0.000 1.034 51 D CA -0.234 53.838 54.000 0.120 0.000 0.902 51 D CB 1.487 42.323 40.800 0.060 0.000 1.182 51 D HN 0.256 nan 8.370 nan 0.000 0.436 52 K N 2.345 122.808 120.400 0.105 0.000 2.227 52 K HA 0.435 4.755 4.320 0.000 0.000 0.280 52 K C -0.358 176.260 176.600 0.030 0.000 1.041 52 K CA -0.459 55.814 56.287 -0.023 0.000 0.905 52 K CB 0.481 32.950 32.500 -0.052 0.000 1.068 52 K HN 0.471 nan 8.250 nan 0.000 0.470 53 I N -0.004 120.550 120.570 -0.027 0.000 2.785 53 I HA 0.431 4.601 4.170 0.000 0.000 0.302 53 I C -0.480 175.632 176.117 -0.010 0.000 1.069 53 I CA -0.841 60.460 61.300 0.002 0.000 1.045 53 I CB 2.275 40.260 38.000 -0.025 0.000 1.236 53 I HN 0.310 nan 8.210 nan 0.000 0.429 54 T N 3.529 118.092 114.554 0.015 0.000 2.910 54 T HA 0.581 4.931 4.350 0.000 0.000 0.293 54 T C -0.364 174.329 174.700 -0.012 0.000 1.015 54 T CA -0.279 61.825 62.100 0.006 0.000 1.094 54 T CB 1.712 70.595 68.868 0.025 0.000 0.968 54 T HN 0.466 nan 8.240 nan 0.000 0.521 55 V N 1.710 121.612 119.914 -0.019 0.000 3.087 55 V HA 0.682 4.802 4.120 0.000 0.000 0.306 55 V C -0.673 175.408 176.094 -0.022 0.000 1.187 55 V CA -0.827 61.458 62.300 -0.025 0.000 0.999 55 V CB 2.733 34.533 31.823 -0.037 0.000 1.049 55 V HN 1.028 nan 8.190 nan 0.000 0.431 56 S N 2.930 118.618 115.700 -0.021 0.000 2.537 56 S HA 0.751 5.221 4.470 0.000 0.000 0.301 56 S C -0.917 173.671 174.600 -0.020 0.000 1.092 56 S CA -0.626 57.563 58.200 -0.018 0.000 1.048 56 S CB 1.821 65.012 63.200 -0.015 0.000 1.053 56 S HN 0.617 nan 8.310 nan 0.000 0.501 57 V N 4.324 124.227 119.914 -0.019 0.000 2.389 57 V HA 0.224 4.344 4.120 0.000 0.000 0.264 57 V C 1.121 177.205 176.094 -0.016 0.000 1.049 57 V CA -0.166 62.123 62.300 -0.019 0.000 0.932 57 V CB 0.152 31.964 31.823 -0.019 0.000 1.011 57 V HN 1.136 nan 8.190 nan 0.000 0.475 58 T N 3.794 118.338 114.554 -0.016 0.000 2.852 58 T HA 0.085 4.435 4.350 0.000 0.000 0.256 58 T C 0.678 175.370 174.700 -0.013 0.000 1.038 58 T CA 0.912 63.003 62.100 -0.014 0.000 1.141 58 T CB 0.131 68.990 68.868 -0.014 0.000 0.869 58 T HN 0.516 nan 8.240 nan 0.000 0.439 59 K N -0.046 120.346 120.400 -0.013 0.000 2.385 59 K HA 0.617 4.937 4.320 0.000 0.000 0.248 59 K C -0.107 176.485 176.600 -0.013 0.000 0.955 59 K CA -0.603 55.676 56.287 -0.012 0.000 0.816 59 K CB 2.493 34.986 32.500 -0.011 0.000 1.250 59 K HN 0.340 nan 8.250 nan 0.000 0.434 60 G N 0.059 108.853 108.800 -0.011 0.000 2.278 60 G HA2 -0.081 3.879 3.960 0.000 0.000 0.265 60 G HA3 -0.081 3.879 3.960 0.000 0.000 0.265 60 G C -0.774 174.119 174.900 -0.010 0.000 1.329 60 G CA -0.570 44.523 45.100 -0.012 0.000 1.017 60 G HN 0.648 nan 8.290 nan 0.000 0.472 61 T N -0.348 114.200 114.554 -0.010 0.000 2.860 61 T HA 0.507 4.857 4.350 0.000 0.000 0.299 61 T C -1.251 173.444 174.700 -0.009 0.000 1.045 61 T CA -0.174 61.921 62.100 -0.009 0.000 1.071 61 T CB 1.614 70.476 68.868 -0.009 0.000 0.985 61 T HN 0.244 nan 8.240 nan 0.000 0.537 62 P HA -0.087 nan 4.420 nan 0.000 0.216 62 P C 1.618 178.913 177.300 -0.008 0.000 1.150 62 P CA 0.868 63.964 63.100 -0.007 0.000 0.837 62 P CB 0.104 31.801 31.700 -0.006 0.000 0.786 63 E N -1.174 119.021 120.200 -0.008 0.000 2.106 63 E HA -0.105 4.245 4.350 0.000 0.000 0.192 63 E C 1.882 178.476 176.600 -0.010 0.000 0.984 63 E CA 1.170 57.565 56.400 -0.008 0.000 0.806 63 E CB -0.600 29.095 29.700 -0.008 0.000 0.750 63 E HN 0.274 nan 8.360 nan 0.000 0.458 64 M N 0.123 119.716 119.600 -0.011 0.000 2.287 64 M HA 0.022 4.502 4.480 0.000 0.000 0.266 64 M C 1.190 177.482 176.300 -0.013 0.000 1.079 64 M CA 0.320 55.612 55.300 -0.013 0.000 1.146 64 M CB -0.538 32.053 32.600 -0.015 0.000 1.374 64 M HN -0.093 nan 8.290 nan 0.000 0.435 65 R N 0.967 121.460 120.500 -0.012 0.000 2.697 65 R HA -0.068 4.272 4.340 0.000 0.000 0.265 65 R C 0.508 176.801 176.300 -0.011 0.000 1.009 65 R CA 0.650 56.743 56.100 -0.011 0.000 1.099 65 R CB 0.327 30.621 30.300 -0.010 0.000 0.965 65 R HN 0.296 nan 8.270 nan 0.000 0.428 66 R N 0.039 120.532 120.500 -0.011 0.000 3.977 66 R HA -0.249 4.091 4.340 0.000 0.000 0.428 66 R C -0.446 175.847 176.300 -0.010 0.000 1.079 66 R CA 1.265 57.359 56.100 -0.010 0.000 1.269 66 R CB -1.024 29.271 30.300 -0.008 0.000 1.856 66 R HN 0.706 nan 8.270 nan 0.000 0.551 67 Q N 0.789 120.582 119.800 -0.012 0.000 2.293 67 Q HA 0.336 4.676 4.340 0.000 0.000 0.251 67 Q C -0.257 175.735 176.000 -0.013 0.000 0.930 67 Q CA -0.133 55.663 55.803 -0.012 0.000 0.893 67 Q CB 1.735 30.465 28.738 -0.013 0.000 1.215 67 Q HN -0.071 nan 8.270 nan 0.000 0.425 68 V N 5.388 125.295 119.914 -0.011 0.000 2.334 68 V HA 0.339 4.459 4.120 0.000 0.000 0.267 68 V C -0.126 175.960 176.094 -0.013 0.000 1.040 68 V CA -0.112 62.182 62.300 -0.010 0.000 0.866 68 V CB 0.131 31.951 31.823 -0.005 0.000 1.019 68 V HN 0.551 nan 8.190 nan 0.000 0.468 69 L N 3.633 124.845 121.223 -0.019 0.000 2.303 69 L HA 0.679 5.019 4.340 0.000 0.000 0.256 69 L C -0.131 176.719 176.870 -0.033 0.000 1.034 69 L CA -0.916 53.908 54.840 -0.025 0.000 0.832 69 L CB 2.269 44.309 42.059 -0.031 0.000 1.403 69 L HN 0.414 nan 8.230 nan 0.000 0.419 70 E N 0.278 120.452 120.200 -0.044 0.000 2.242 70 E HA 0.748 5.098 4.350 0.000 0.000 0.275 70 E C -0.882 175.660 176.600 -0.096 0.000 1.002 70 E CA -0.613 55.749 56.400 -0.063 0.000 0.841 70 E CB 2.210 31.869 29.700 -0.070 0.000 1.109 70 E HN 0.625 nan 8.360 nan 0.000 0.394 71 A N 1.595 124.343 122.820 -0.120 0.000 2.593 71 A HA 0.649 4.969 4.320 0.000 0.000 0.290 71 A C -1.383 176.066 177.584 -0.226 0.000 1.126 71 A CA -0.614 51.329 52.037 -0.158 0.000 0.695 71 A CB 1.549 20.480 19.000 -0.115 0.000 1.290 71 A HN 0.322 nan 8.150 nan 0.000 0.414 72 V N 0.627 120.370 119.914 -0.285 0.000 2.604 72 V HA 0.424 4.544 4.120 0.000 0.000 0.305 72 V C -0.278 175.686 176.094 -0.216 0.000 1.043 72 V CA -0.651 61.427 62.300 -0.370 0.000 0.888 72 V CB 1.738 33.135 31.823 -0.711 0.000 0.995 72 V HN 0.686 nan 8.190 nan 0.000 0.429 73 V N 5.667 125.497 119.914 -0.141 0.000 2.439 73 V HA 0.111 4.231 4.120 0.000 0.000 0.271 73 V C 0.913 176.941 176.094 -0.110 0.000 1.040 73 V CA 0.314 62.551 62.300 -0.106 0.000 1.002 73 V CB 1.114 32.897 31.823 -0.067 0.000 1.000 73 V HN 0.743 nan 8.190 nan 0.000 0.477 74 V N 5.376 125.197 119.914 -0.155 0.000 2.795 74 V HA 0.208 4.328 4.120 0.000 0.000 0.243 74 V C 0.922 176.786 176.094 -0.383 0.000 1.069 74 V CA 1.055 63.236 62.300 -0.198 0.000 1.089 74 V CB 0.024 31.743 31.823 -0.175 0.000 0.756 74 V HN 0.818 nan 8.190 nan 0.000 0.471 75 R N 0.343 120.585 120.500 -0.430 0.000 2.725 75 R HA 0.661 5.001 4.340 0.000 0.000 0.277 75 R C -1.240 174.877 176.300 -0.306 0.000 0.987 75 R CA -0.555 55.096 56.100 -0.749 0.000 0.901 75 R CB 2.146 31.966 30.300 -0.800 0.000 1.207 75 R HN 0.431 nan 8.270 nan 0.000 0.463 76 Q N 0.766 120.495 119.800 -0.118 0.000 2.418 76 Q HA 0.427 4.767 4.340 0.000 0.000 0.282 76 Q C -0.340 175.772 176.000 0.187 0.000 1.044 76 Q CA -1.044 54.789 55.803 0.050 0.000 0.813 76 Q CB 2.236 30.997 28.738 0.037 0.000 1.428 76 Q HN 0.462 nan 8.270 nan 0.000 0.402 77 R N 0.381 120.950 120.500 0.116 0.000 2.090 77 R HA 0.016 4.356 4.340 0.000 0.000 0.228 77 R C 0.188 176.541 176.300 0.088 0.000 1.110 77 R CA 0.787 56.952 56.100 0.109 0.000 0.973 77 R CB -0.005 30.334 30.300 0.065 0.000 0.869 77 R HN 0.427 nan 8.270 nan 0.000 0.440 78 K N 2.032 122.475 120.400 0.072 0.000 2.368 78 K HA 0.091 4.411 4.320 0.000 0.000 0.282 78 K C -2.457 174.184 176.600 0.068 0.000 1.035 78 K CA -1.992 54.327 56.287 0.054 0.000 0.973 78 K CB 0.673 33.197 32.500 0.039 0.000 0.957 78 K HN -0.225 nan 8.250 nan 0.000 0.474 79 P HA 0.036 nan 4.420 nan 0.000 0.268 79 P C -0.723 176.605 177.300 0.048 0.000 1.208 79 P CA 0.053 63.175 63.100 0.036 0.000 0.777 79 P CB 0.321 32.029 31.700 0.012 0.000 0.875 80 I N -1.483 119.118 120.570 0.051 0.000 2.689 80 I HA 0.641 4.811 4.170 0.000 0.000 0.299 80 I C -0.511 175.626 176.117 0.033 0.000 1.059 80 I CA -1.441 59.892 61.300 0.055 0.000 1.055 80 I CB 2.769 40.822 38.000 0.088 0.000 1.243 80 I HN 0.103 nan 8.210 nan 0.000 0.425 81 R N 4.929 125.446 120.500 0.029 0.000 2.255 81 R HA 0.505 4.845 4.340 0.000 0.000 0.326 81 R C -0.656 175.656 176.300 0.020 0.000 0.986 81 R CA -0.613 55.499 56.100 0.019 0.000 0.847 81 R CB 1.066 31.375 30.300 0.015 0.000 1.111 81 R HN 0.768 nan 8.270 nan 0.000 0.452 82 R N 4.275 124.783 120.500 0.014 0.000 2.528 82 R HA 0.180 4.520 4.340 0.000 0.000 0.271 82 R C -1.717 174.589 176.300 0.010 0.000 1.056 82 R CA -1.872 54.236 56.100 0.014 0.000 1.117 82 R CB 0.721 31.028 30.300 0.010 0.000 1.085 82 R HN 0.486 nan 8.270 nan 0.000 0.530 83 P HA -0.226 nan 4.420 nan 0.000 0.217 83 P C 0.248 177.550 177.300 0.005 0.000 1.148 83 P CA 1.478 64.582 63.100 0.007 0.000 0.834 83 P CB 0.067 31.771 31.700 0.007 0.000 0.783 84 D N -2.542 117.860 120.400 0.003 0.000 2.325 84 D HA 0.048 4.688 4.640 0.000 0.000 0.234 84 D C 1.375 177.674 176.300 -0.000 0.000 1.122 84 D CA 0.663 54.664 54.000 0.001 0.000 0.850 84 D CB -0.351 40.449 40.800 -0.000 0.000 0.921 84 D HN 0.222 nan 8.370 nan 0.000 0.513 85 G N 0.872 109.673 108.800 0.001 0.000 2.498 85 G HA2 -0.321 3.639 3.960 0.000 0.000 0.229 85 G HA3 -0.321 3.639 3.960 0.000 0.000 0.229 85 G C 0.670 175.569 174.900 -0.002 0.000 1.156 85 G CA 0.329 45.429 45.100 0.000 0.000 0.680 85 G HN 0.450 nan 8.290 nan 0.000 0.512 86 T N 4.039 118.589 114.554 -0.006 0.000 2.939 86 T HA 0.370 4.720 4.350 0.000 0.000 0.312 86 T C 0.762 175.455 174.700 -0.013 0.000 1.064 86 T CA 0.376 62.469 62.100 -0.012 0.000 1.136 86 T CB 0.566 69.425 68.868 -0.016 0.000 1.035 86 T HN 0.456 nan 8.240 nan 0.000 0.538 87 R N 1.601 122.089 120.500 -0.019 0.000 2.536 87 R HA 0.683 5.023 4.340 0.000 0.000 0.279 87 R C -0.745 175.528 176.300 -0.046 0.000 1.001 87 R CA -0.717 55.370 56.100 -0.021 0.000 1.027 87 R CB 1.204 31.494 30.300 -0.017 0.000 1.096 87 R HN 0.398 nan 8.270 nan 0.000 0.502 88 V N 2.311 122.192 119.914 -0.054 0.000 2.686 88 V HA 0.429 4.549 4.120 0.000 0.000 0.306 88 V C -0.441 175.562 176.094 -0.152 0.000 1.065 88 V CA -0.883 61.338 62.300 -0.132 0.000 0.894 88 V CB 2.146 33.892 31.823 -0.129 0.000 1.004 88 V HN 0.763 nan 8.190 nan 0.000 0.424 89 K N 3.114 123.355 120.400 -0.265 0.000 2.482 89 K HA 0.817 5.137 4.320 0.000 0.000 0.257 89 K C -1.682 174.687 176.600 -0.385 0.000 0.969 89 K CA -0.754 55.428 56.287 -0.175 0.000 0.842 89 K CB 2.455 34.927 32.500 -0.046 0.000 1.359 89 K HN 0.284 nan 8.250 nan 0.000 0.441 90 F N 0.445 120.397 119.950 0.003 0.000 2.557 90 F HA 0.273 4.800 4.527 0.000 0.000 0.336 90 F C 1.784 177.585 175.800 0.001 0.000 1.058 90 F CA -0.880 57.121 58.000 0.002 0.000 0.988 90 F CB 1.340 40.342 39.000 0.002 0.000 1.275 90 F HN 0.753 nan 8.300 nan 0.000 0.488 91 E N 0.462 120.786 120.200 0.207 0.000 2.150 91 E HA -0.135 4.215 4.350 0.000 0.000 0.193 91 E C -0.329 176.328 176.600 0.095 0.000 0.985 91 E CA 1.276 57.742 56.400 0.109 0.000 0.814 91 E CB -0.078 29.674 29.700 0.086 0.000 0.752 91 E HN 0.776 nan 8.360 nan 0.000 0.466 92 D N -1.357 119.112 120.400 0.114 0.000 2.812 92 D HA 0.163 4.803 4.640 0.000 0.000 0.318 92 D C -0.718 175.605 176.300 0.037 0.000 1.234 92 D CA -0.756 53.280 54.000 0.059 0.000 0.989 92 D CB -0.068 40.750 40.800 0.030 0.000 1.442 92 D HN -0.222 nan 8.370 nan 0.000 0.537 93 N N -0.642 118.059 118.700 0.001 0.000 2.424 93 N HA 0.661 5.401 4.740 0.000 0.000 0.271 93 N C -0.995 174.481 175.510 -0.057 0.000 0.985 93 N CA -0.360 52.672 53.050 -0.030 0.000 0.921 93 N CB 1.660 40.136 38.487 -0.018 0.000 1.149 93 N HN 0.630 nan 8.380 nan 0.000 0.492 94 A N 0.900 123.660 122.820 -0.100 0.000 2.498 94 A HA 0.935 5.255 4.320 0.000 0.000 0.298 94 A C -1.248 176.266 177.584 -0.117 0.000 1.075 94 A CA -0.672 51.303 52.037 -0.102 0.000 0.714 94 A CB 1.663 20.597 19.000 -0.110 0.000 1.299 94 A HN 0.639 nan 8.150 nan 0.000 0.407 95 A N 0.353 123.113 122.820 -0.100 0.000 2.515 95 A HA 0.728 5.048 4.320 0.000 0.000 0.298 95 A C -1.393 176.129 177.584 -0.103 0.000 1.059 95 A CA -0.457 51.514 52.037 -0.109 0.000 0.698 95 A CB 1.498 20.439 19.000 -0.098 0.000 1.289 95 A HN 1.383 nan 8.150 nan 0.000 0.404 96 V N 2.922 122.762 119.914 -0.123 0.000 2.417 96 V HA 0.338 4.458 4.120 0.000 0.000 0.291 96 V C 0.021 176.039 176.094 -0.126 0.000 1.024 96 V CA -0.348 61.885 62.300 -0.112 0.000 0.861 96 V CB 1.432 33.187 31.823 -0.114 0.000 0.985 96 V HN 0.745 nan 8.190 nan 0.000 0.436 97 I N 4.919 125.431 120.570 -0.096 0.000 2.648 97 I HA 0.239 4.409 4.170 0.000 0.000 0.284 97 I C -0.074 175.981 176.117 -0.102 0.000 1.153 97 I CA 0.326 61.570 61.300 -0.093 0.000 1.426 97 I CB 0.885 38.846 38.000 -0.066 0.000 1.381 97 I HN 0.263 nan 8.210 nan 0.000 0.571 98 V N 4.839 124.684 119.914 -0.115 0.000 3.001 98 V HA 0.278 4.398 4.120 0.000 0.000 0.314 98 V C -0.431 175.615 176.094 -0.081 0.000 1.099 98 V CA -0.641 61.590 62.300 -0.115 0.000 0.989 98 V CB 2.350 34.059 31.823 -0.190 0.000 1.040 98 V HN 0.913 nan 8.190 nan 0.000 0.434 99 D N 0.686 121.051 120.400 -0.058 0.000 2.530 99 D HA 0.153 4.793 4.640 0.000 0.000 0.282 99 D C 0.999 177.278 176.300 -0.035 0.000 1.204 99 D CA -0.243 53.733 54.000 -0.039 0.000 1.093 99 D CB 0.406 41.191 40.800 -0.025 0.000 1.154 99 D HN 0.583 nan 8.370 nan 0.000 0.593 100 E N -1.191 118.997 120.200 -0.020 0.000 2.153 100 E HA -0.158 4.192 4.350 0.000 0.000 0.194 100 E C 0.595 177.191 176.600 -0.006 0.000 0.988 100 E CA 0.782 57.175 56.400 -0.012 0.000 0.811 100 E CB -0.006 29.692 29.700 -0.003 0.000 0.746 100 E HN 0.291 nan 8.360 nan 0.000 0.466 101 N N 0.871 119.569 118.700 -0.002 0.000 2.268 101 N HA 0.001 4.741 4.740 0.000 0.000 0.204 101 N C -0.683 174.841 175.510 0.023 0.000 1.124 101 N CA 0.365 53.421 53.050 0.010 0.000 0.838 101 N CB 0.617 39.110 38.487 0.010 0.000 0.994 101 N HN 0.212 nan 8.380 nan 0.000 0.489 102 E N 0.020 120.226 120.200 0.010 0.000 3.070 102 E HA -0.148 4.202 4.350 0.000 0.000 0.285 102 E C -1.127 175.486 176.600 0.021 0.000 0.972 102 E CA 0.599 57.014 56.400 0.025 0.000 0.915 102 E CB -0.970 28.820 29.700 0.150 0.000 1.466 102 E HN 0.375 nan 8.360 nan 0.000 0.432 103 D N 1.188 121.587 120.400 -0.002 0.000 2.168 103 D HA 0.220 4.860 4.640 0.000 0.000 0.246 103 D C -2.124 174.159 176.300 -0.028 0.000 1.050 103 D CA -1.639 52.360 54.000 -0.003 0.000 0.857 103 D CB 1.102 41.902 40.800 0.001 0.000 1.169 103 D HN -0.097 nan 8.370 nan 0.000 0.453 104 P HA -0.021 nan 4.420 nan 0.000 0.265 104 P C 0.590 177.868 177.300 -0.036 0.000 1.187 104 P CA -0.029 63.044 63.100 -0.045 0.000 0.766 104 P CB 1.435 33.113 31.700 -0.036 0.000 0.820 105 R N 2.511 122.986 120.500 -0.042 0.000 2.093 105 R HA 0.016 4.356 4.340 0.000 0.000 0.224 105 R C 1.404 177.688 176.300 -0.026 0.000 1.101 105 R CA 1.202 57.282 56.100 -0.033 0.000 0.979 105 R CB -0.492 29.787 30.300 -0.036 0.000 0.877 105 R HN 0.651 nan 8.270 nan 0.000 0.441 106 G N -1.321 107.462 108.800 -0.029 0.000 2.508 106 G HA2 0.114 4.074 3.960 0.000 0.000 0.278 106 G HA3 0.114 4.074 3.960 0.000 0.000 0.278 106 G C 0.199 175.088 174.900 -0.018 0.000 1.389 106 G CA -0.055 45.031 45.100 -0.023 0.000 1.050 106 G HN 0.195 nan 8.290 nan 0.000 0.522 107 T N -0.462 114.083 114.554 -0.015 0.000 3.018 107 T HA 0.230 4.580 4.350 0.000 0.000 0.246 107 T C 0.419 175.113 174.700 -0.010 0.000 1.026 107 T CA 0.518 62.612 62.100 -0.011 0.000 1.081 107 T CB 0.206 69.069 68.868 -0.008 0.000 0.970 107 T HN 0.497 nan 8.240 nan 0.000 0.475 108 E N 1.017 121.210 120.200 -0.012 0.000 2.248 108 E HA 0.528 4.878 4.350 0.000 0.000 0.267 108 E C -1.229 175.362 176.600 -0.014 0.000 0.877 108 E CA -0.488 55.906 56.400 -0.010 0.000 0.759 108 E CB 2.262 31.958 29.700 -0.007 0.000 1.182 108 E HN 0.170 nan 8.360 nan 0.000 0.418 109 L N 2.385 123.599 121.223 -0.013 0.000 2.357 109 L HA 0.472 4.812 4.340 0.000 0.000 0.273 109 L C 0.071 176.933 176.870 -0.014 0.000 1.080 109 L CA -0.713 54.116 54.840 -0.019 0.000 0.803 109 L CB 0.744 42.791 42.059 -0.020 0.000 1.174 109 L HN 0.335 nan 8.230 nan 0.000 0.443 110 K N 1.102 121.492 120.400 -0.018 0.000 2.156 110 K HA 0.666 4.986 4.320 0.000 0.000 0.254 110 K C 0.153 176.747 176.600 -0.009 0.000 0.950 110 K CA -0.381 55.900 56.287 -0.011 0.000 0.849 110 K CB 1.828 34.321 32.500 -0.012 0.000 1.100 110 K HN 0.806 nan 8.250 nan 0.000 0.434 111 G N 2.621 111.424 108.800 0.004 0.000 2.888 111 G HA2 -0.194 3.766 3.960 0.000 0.000 0.441 111 G HA3 -0.194 3.766 3.960 0.000 0.000 0.441 111 G C -2.480 172.435 174.900 0.024 0.000 1.461 111 G CA -1.013 44.098 45.100 0.018 0.000 0.897 111 G HN 0.458 nan 8.290 nan 0.000 0.547 112 P HA 0.575 nan 4.420 nan 0.000 0.274 112 P C 0.030 177.360 177.300 0.050 0.000 1.260 112 P CA -0.084 63.071 63.100 0.090 0.000 0.793 112 P CB 0.774 32.579 31.700 0.175 0.000 1.048 113 I N -0.973 119.642 120.570 0.075 0.000 2.752 113 I HA 0.343 4.513 4.170 0.000 0.000 0.295 113 I C -0.100 176.077 176.117 0.100 0.000 1.219 113 I CA -1.347 59.952 61.300 -0.001 0.000 1.030 113 I CB 2.212 40.208 38.000 -0.007 0.000 1.259 113 I HN 0.322 nan 8.210 nan 0.000 0.423 114 A N 4.595 127.457 122.820 0.069 0.000 2.477 114 A HA 0.234 4.554 4.320 0.000 0.000 0.246 114 A C 1.362 179.017 177.584 0.120 0.000 1.078 114 A CA -0.163 52.002 52.037 0.214 0.000 0.770 114 A CB 0.207 19.339 19.000 0.220 0.000 1.011 114 A HN 0.976 nan 8.150 nan 0.000 0.494 115 R N 1.278 121.847 120.500 0.115 0.000 2.152 115 R HA -0.172 4.168 4.340 0.000 0.000 0.232 115 R C 0.789 177.125 176.300 0.060 0.000 1.117 115 R CA 2.007 58.151 56.100 0.073 0.000 0.981 115 R CB -0.288 30.048 30.300 0.059 0.000 0.870 115 R HN 0.709 nan 8.270 nan 0.000 0.451 116 E N 0.952 121.193 120.200 0.068 0.000 2.106 116 E HA -0.090 4.260 4.350 0.000 0.000 0.192 116 E C 2.026 178.655 176.600 0.050 0.000 0.984 116 E CA 1.420 57.850 56.400 0.050 0.000 0.806 116 E CB -0.019 29.715 29.700 0.058 0.000 0.750 116 E HN 0.156 nan 8.360 nan 0.000 0.458 117 V N 1.014 120.977 119.914 0.081 0.000 2.307 117 V HA -0.258 3.862 4.120 0.000 0.000 0.245 117 V C 2.265 178.445 176.094 0.143 0.000 1.045 117 V CA 1.727 64.112 62.300 0.142 0.000 1.024 117 V CB -0.951 30.945 31.823 0.122 0.000 0.651 117 V HN 0.348 nan 8.190 nan 0.000 0.449 118 A N -0.540 122.336 122.820 0.093 0.000 1.892 118 A HA -0.357 3.963 4.320 0.000 0.000 0.218 118 A C 2.296 179.905 177.584 0.042 0.000 1.188 118 A CA 2.431 54.512 52.037 0.074 0.000 0.631 118 A CB -0.675 18.357 19.000 0.053 0.000 0.822 118 A HN 0.595 nan 8.150 nan 0.000 0.447 119 Q N -0.634 119.174 119.800 0.013 0.000 2.084 119 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 119 Q C 2.375 178.326 176.000 -0.082 0.000 0.978 119 Q CA 1.865 57.654 55.803 -0.022 0.000 0.844 119 Q CB -0.161 28.564 28.738 -0.020 0.000 0.898 119 Q HN 0.727 nan 8.270 nan 0.000 0.426 120 R N -0.901 119.513 120.500 -0.145 0.000 2.062 120 R HA -0.051 4.289 4.340 0.000 0.000 0.229 120 R C 0.032 175.986 176.300 -0.577 0.000 1.128 120 R CA 0.897 56.758 56.100 -0.398 0.000 0.960 120 R CB 0.094 30.068 30.300 -0.543 0.000 0.855 120 R HN 0.105 nan 8.270 nan 0.000 0.432 121 F N 0.201 120.144 119.950 -0.012 0.000 2.334 121 F HA 0.352 4.879 4.527 -0.000 0.000 0.343 121 F C 1.255 177.047 175.800 -0.014 0.000 1.136 121 F CA -0.600 57.389 58.000 -0.018 0.000 1.237 121 F CB 1.376 40.360 39.000 -0.027 0.000 1.525 121 F HN 0.114 nan 8.300 nan 0.000 0.528 122 G N 0.761 109.608 108.800 0.078 0.000 2.469 122 G HA2 -0.338 3.622 3.960 0.000 0.000 0.219 122 G HA3 -0.338 3.622 3.960 0.000 0.000 0.219 122 G C 1.828 176.764 174.900 0.060 0.000 1.150 122 G CA 1.353 46.484 45.100 0.052 0.000 0.763 122 G HN 0.562 nan 8.290 nan 0.000 0.561 123 S N -0.075 115.667 115.700 0.069 0.000 2.447 123 S HA -0.010 4.460 4.470 0.000 0.000 0.233 123 S C 2.202 176.829 174.600 0.045 0.000 1.006 123 S CA 1.254 59.483 58.200 0.048 0.000 0.957 123 S CB -0.112 63.114 63.200 0.042 0.000 0.773 123 S HN 0.122 nan 8.310 nan 0.000 0.507 124 V N 2.070 122.026 119.914 0.070 0.000 2.407 124 V HA 0.035 4.155 4.120 0.000 0.000 0.245 124 V C 3.119 179.237 176.094 0.039 0.000 1.041 124 V CA 1.343 63.668 62.300 0.041 0.000 1.040 124 V CB -1.387 30.462 31.823 0.044 0.000 0.671 124 V HN 0.639 nan 8.190 nan 0.000 0.455 125 A N 1.002 123.859 122.820 0.061 0.000 1.858 125 A HA -0.166 4.154 4.320 0.000 0.000 0.216 125 A C 2.082 179.684 177.584 0.030 0.000 1.190 125 A CA 1.862 53.927 52.037 0.046 0.000 0.617 125 A CB -0.831 18.199 19.000 0.050 0.000 0.827 125 A HN 0.674 nan 8.150 nan 0.000 0.443 126 S N -1.033 114.684 115.700 0.028 0.000 3.120 126 S HA 0.512 4.982 4.470 0.000 0.000 0.259 126 S C 0.548 175.156 174.600 0.014 0.000 1.191 126 S CA 0.448 58.660 58.200 0.019 0.000 1.257 126 S CB -0.165 63.046 63.200 0.018 0.000 0.964 126 S HN 1.229 nan 8.310 nan 0.000 0.473 127 A N -0.409 122.419 122.820 0.013 0.000 2.726 127 A HA 0.699 5.019 4.320 0.000 0.000 0.192 127 A C 0.670 178.258 177.584 0.006 0.000 1.412 127 A CA 0.163 52.204 52.037 0.007 0.000 1.073 127 A CB -0.281 18.720 19.000 0.002 0.000 1.331 127 A HN 0.890 nan 8.150 nan 0.000 0.537 128 A N 0.637 123.463 122.820 0.011 0.000 2.354 128 A HA 0.524 4.844 4.320 0.000 0.000 0.281 128 A C 1.141 178.733 177.584 0.014 0.000 1.174 128 A CA 0.687 52.731 52.037 0.012 0.000 0.828 128 A CB -0.053 18.958 19.000 0.018 0.000 1.099 128 A HN 0.248 nan 8.150 nan 0.000 0.516 129 T N 2.516 117.077 114.554 0.013 0.000 2.857 129 T HA 0.040 4.390 4.350 0.000 0.000 0.266 129 T C 0.629 175.341 174.700 0.020 0.000 1.048 129 T CA 1.415 63.523 62.100 0.014 0.000 1.139 129 T CB -0.249 68.626 68.868 0.012 0.000 0.874 129 T HN 0.666 nan 8.240 nan 0.000 0.455 130 M N 0.533 120.149 119.600 0.027 0.000 2.393 130 M HA 0.503 4.983 4.480 0.000 0.000 0.299 130 M C -1.387 174.942 176.300 0.050 0.000 1.103 130 M CA -0.391 54.932 55.300 0.038 0.000 0.910 130 M CB 3.170 35.796 32.600 0.045 0.000 1.659 130 M HN -0.072 nan 8.290 nan 0.000 0.445 131 I N 3.395 123.997 120.570 0.053 0.000 2.521 131 I HA 0.352 4.522 4.170 0.000 0.000 0.277 131 I C -0.476 175.686 176.117 0.075 0.000 1.054 131 I CA -0.676 60.664 61.300 0.066 0.000 1.117 131 I CB 1.176 39.206 38.000 0.050 0.000 1.217 131 I HN 0.409 nan 8.210 nan 0.000 0.469 132 V N 0.000 119.981 119.914 0.112 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.357 62.300 0.095 0.000 1.235 132 V CB 0.000 31.887 31.823 0.107 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556