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 3cma_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 -0.022 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 E N 1.235 121.398 120.200 -0.062 0.000 2.392 2 E HA 0.464 4.814 4.350 0.000 0.000 0.264 2 E C -0.334 176.234 176.600 -0.052 0.000 1.024 2 E CA -0.110 56.251 56.400 -0.064 0.000 0.903 2 E CB 1.206 30.845 29.700 -0.100 0.000 0.963 2 E HN 0.600 nan 8.360 nan 0.000 0.432 3 A N 5.084 127.885 122.820 -0.032 0.000 2.546 3 A HA -0.025 4.295 4.320 0.000 0.000 0.243 3 A C 1.141 178.712 177.584 -0.023 0.000 1.063 3 A CA 0.029 52.055 52.037 -0.018 0.000 0.757 3 A CB 0.202 19.196 19.000 -0.010 0.000 0.991 3 A HN 0.907 nan 8.150 nan 0.000 0.503 4 L N 2.463 123.680 121.223 -0.009 0.000 2.017 4 L HA -0.040 4.300 4.340 0.000 0.000 0.208 4 L C 2.062 178.935 176.870 0.004 0.000 1.073 4 L CA 1.822 56.661 54.840 -0.003 0.000 0.745 4 L CB -0.318 41.753 42.059 0.021 0.000 0.894 4 L HN 1.200 nan 8.230 nan 0.000 0.432 5 G N -1.119 107.686 108.800 0.009 0.000 2.163 5 G HA2 -0.086 3.874 3.960 0.000 0.000 0.213 5 G HA3 -0.086 3.874 3.960 0.000 0.000 0.213 5 G C 0.050 174.962 174.900 0.020 0.000 0.991 5 G CA -0.021 45.086 45.100 0.011 0.000 0.653 5 G HN 0.726 nan 8.290 nan 0.000 0.518 6 A N -0.532 122.304 122.820 0.026 0.000 2.589 6 A HA 0.636 4.956 4.320 0.000 0.000 0.296 6 A C -1.272 176.333 177.584 0.034 0.000 1.062 6 A CA -0.361 51.695 52.037 0.032 0.000 0.686 6 A CB 1.294 20.321 19.000 0.044 0.000 1.282 6 A HN 0.109 nan 8.150 nan 0.000 0.404 7 D N 1.354 121.774 120.400 0.033 0.000 2.295 7 D HA 0.443 5.083 4.640 0.000 0.000 0.248 7 D C -0.529 175.795 176.300 0.040 0.000 1.154 7 D CA 0.475 54.495 54.000 0.033 0.000 0.857 7 D CB 1.586 42.403 40.800 0.027 0.000 1.117 7 D HN 0.226 nan 8.370 nan 0.000 0.468 8 V N 2.668 122.607 119.914 0.042 0.000 2.483 8 V HA 0.281 4.401 4.120 0.000 0.000 0.295 8 V C 0.548 176.665 176.094 0.040 0.000 1.035 8 V CA -0.587 61.740 62.300 0.046 0.000 0.896 8 V CB 2.036 33.887 31.823 0.048 0.000 0.986 8 V HN 0.459 nan 8.190 nan 0.000 0.447 9 T N 4.122 118.698 114.554 0.038 0.000 2.929 9 T HA 0.279 4.629 4.350 0.000 0.000 0.331 9 T C -0.094 174.621 174.700 0.026 0.000 1.120 9 T CA -0.341 61.778 62.100 0.031 0.000 0.973 9 T CB 0.483 69.369 68.868 0.029 0.000 1.036 9 T HN 0.697 nan 8.240 nan 0.000 0.502 10 Q N 1.491 121.302 119.800 0.018 0.000 2.398 10 Q HA 0.194 4.534 4.340 0.000 0.000 0.329 10 Q C 1.377 177.377 176.000 0.000 0.000 1.079 10 Q CA 0.536 56.339 55.803 -0.001 0.000 1.041 10 Q CB 0.234 28.956 28.738 -0.025 0.000 1.084 10 Q HN 0.829 nan 8.270 nan 0.000 0.386 11 G N 2.824 111.623 108.800 -0.001 0.000 3.126 11 G HA2 0.277 4.237 3.960 0.000 0.000 0.224 11 G HA3 0.277 4.237 3.960 0.000 0.000 0.224 11 G C -0.116 174.781 174.900 -0.006 0.000 1.142 11 G CA -0.120 44.982 45.100 0.004 0.000 0.759 11 G HN 0.400 nan 8.290 nan 0.000 0.550 12 L N -0.100 121.110 121.223 -0.022 0.000 2.323 12 L HA 0.652 4.992 4.340 0.000 0.000 0.265 12 L C -0.425 176.422 176.870 -0.038 0.000 1.012 12 L CA -0.971 53.852 54.840 -0.028 0.000 0.820 12 L CB 2.249 44.284 42.059 -0.040 0.000 1.334 12 L HN -0.016 nan 8.230 nan 0.000 0.427 13 E N 0.158 120.342 120.200 -0.027 0.000 2.404 13 E HA 0.315 4.665 4.350 0.000 0.000 0.264 13 E C -1.302 175.272 176.600 -0.043 0.000 0.946 13 E CA -1.118 55.269 56.400 -0.022 0.000 0.806 13 E CB 2.537 32.257 29.700 0.034 0.000 1.334 13 E HN 0.332 nan 8.360 nan 0.000 0.429 14 K N 0.124 120.496 120.400 -0.048 0.000 2.383 14 K HA 0.194 4.514 4.320 0.000 0.000 0.286 14 K C 0.508 177.070 176.600 -0.064 0.000 1.051 14 K CA 1.092 57.346 56.287 -0.055 0.000 0.974 14 K CB -0.037 32.434 32.500 -0.049 0.000 0.968 14 K HN 0.732 nan 8.250 nan 0.000 0.475 15 G N 2.253 111.022 108.800 -0.051 0.000 2.176 15 G HA2 -0.229 3.731 3.960 0.000 0.000 0.232 15 G HA3 -0.229 3.731 3.960 0.000 0.000 0.232 15 G C -0.127 174.750 174.900 -0.038 0.000 0.986 15 G CA 0.088 45.159 45.100 -0.049 0.000 0.643 15 G HN 0.616 nan 8.290 nan 0.000 0.522 16 S N 0.216 115.896 115.700 -0.034 0.000 2.576 16 S HA 0.625 5.095 4.470 0.000 0.000 0.276 16 S C 0.460 175.044 174.600 -0.026 0.000 1.339 16 S CA -0.100 58.085 58.200 -0.025 0.000 1.039 16 S CB 1.133 64.319 63.200 -0.023 0.000 0.902 16 S HN 0.423 nan 8.310 nan 0.000 0.516 17 L N 3.846 125.056 121.223 -0.022 0.000 2.307 17 L HA 0.674 5.014 4.340 0.000 0.000 0.284 17 L C -0.031 176.825 176.870 -0.023 0.000 1.023 17 L CA -0.475 54.352 54.840 -0.022 0.000 0.810 17 L CB 0.785 42.834 42.059 -0.018 0.000 1.231 17 L HN 0.629 nan 8.230 nan 0.000 0.423 18 I N -1.758 118.795 120.570 -0.028 0.000 3.279 18 I HA 0.531 4.701 4.170 0.000 0.000 0.315 18 I C -0.380 175.717 176.117 -0.033 0.000 1.187 18 I CA -0.747 60.534 61.300 -0.031 0.000 0.953 18 I CB 2.282 40.257 38.000 -0.042 0.000 1.279 18 I HN 0.242 nan 8.210 nan 0.000 0.465 19 T N 1.717 116.251 114.554 -0.035 0.000 2.907 19 T HA 0.132 4.482 4.350 0.000 0.000 0.298 19 T C -0.404 174.269 174.700 -0.044 0.000 1.017 19 T CA -0.046 62.034 62.100 -0.034 0.000 1.118 19 T CB 0.524 69.374 68.868 -0.029 0.000 0.948 19 T HN 0.639 nan 8.240 nan 0.000 0.531 20 C N 4.827 124.103 119.300 -0.040 0.000 2.146 20 C HA 0.643 5.103 4.460 0.000 0.000 0.338 20 C C 1.197 176.162 174.990 -0.042 0.000 1.074 20 C CA -1.060 57.931 59.018 -0.046 0.000 1.527 20 C CB -2.187 25.529 27.740 -0.041 0.000 1.915 20 C HN 0.935 nan 8.230 nan 0.000 0.453 21 A N 5.121 127.911 122.820 -0.050 0.000 3.051 21 A HA 0.447 4.767 4.320 0.000 0.000 0.257 21 A C 0.192 177.752 177.584 -0.039 0.000 1.785 21 A CA 0.260 52.271 52.037 -0.042 0.000 1.420 21 A CB -0.633 18.337 19.000 -0.050 0.000 1.063 21 A HN 1.003 nan 8.150 nan 0.000 0.630 22 D N -1.573 118.807 120.400 -0.034 0.000 2.838 22 D HA 0.152 4.792 4.640 0.000 0.000 0.334 22 D C -0.403 175.883 176.300 -0.024 0.000 1.315 22 D CA -0.448 53.534 54.000 -0.030 0.000 0.917 22 D CB 0.061 40.839 40.800 -0.037 0.000 1.435 22 D HN 0.009 nan 8.370 nan 0.000 0.517 23 N N -1.011 117.677 118.700 -0.021 0.000 2.458 23 N HA 0.074 4.814 4.740 0.000 0.000 0.274 23 N C 0.535 176.034 175.510 -0.018 0.000 1.242 23 N CA 0.016 53.056 53.050 -0.017 0.000 0.904 23 N CB -0.073 38.406 38.487 -0.013 0.000 1.206 23 N HN 0.508 nan 8.380 nan 0.000 0.510 24 T N -4.282 110.259 114.554 -0.022 0.000 2.995 24 T HA 0.209 4.559 4.350 0.000 0.000 0.269 24 T C 1.503 176.191 174.700 -0.019 0.000 1.091 24 T CA 1.091 63.177 62.100 -0.022 0.000 1.128 24 T CB -0.161 68.690 68.868 -0.028 0.000 0.891 24 T HN 0.427 nan 8.240 nan 0.000 0.492 25 G N 0.951 109.740 108.800 -0.018 0.000 2.231 25 G HA2 0.074 4.034 3.960 0.000 0.000 0.206 25 G HA3 0.074 4.034 3.960 0.000 0.000 0.206 25 G C 0.216 175.106 174.900 -0.017 0.000 0.996 25 G CA -0.222 44.868 45.100 -0.016 0.000 0.645 25 G HN 1.084 nan 8.290 nan 0.000 0.498 26 A N 0.296 123.103 122.820 -0.021 0.000 2.328 26 A HA 0.813 5.133 4.320 0.000 0.000 0.284 26 A C 1.106 178.677 177.584 -0.022 0.000 1.160 26 A CA 0.382 52.406 52.037 -0.022 0.000 0.818 26 A CB 0.523 19.507 19.000 -0.027 0.000 1.087 26 A HN 0.382 nan 8.150 nan 0.000 0.504 27 R N 0.930 121.418 120.500 -0.020 0.000 2.121 27 R HA 0.137 4.477 4.340 0.000 0.000 0.206 27 R C 0.388 176.675 176.300 -0.021 0.000 1.094 27 R CA 0.589 56.678 56.100 -0.019 0.000 1.055 27 R CB 0.288 30.579 30.300 -0.015 0.000 0.964 27 R HN 0.839 nan 8.270 nan 0.000 0.473 28 E N 1.248 121.435 120.200 -0.021 0.000 2.187 28 E HA 0.351 4.701 4.350 0.000 0.000 0.268 28 E C -1.276 175.308 176.600 -0.025 0.000 0.896 28 E CA -0.377 56.010 56.400 -0.022 0.000 0.766 28 E CB 1.230 30.919 29.700 -0.018 0.000 1.142 28 E HN 0.013 nan 8.360 nan 0.000 0.408 29 L N 4.011 125.216 121.223 -0.030 0.000 2.346 29 L HA 0.515 4.855 4.340 0.000 0.000 0.276 29 L C -0.196 176.655 176.870 -0.032 0.000 1.006 29 L CA -0.902 53.918 54.840 -0.033 0.000 0.817 29 L CB 1.781 43.815 42.059 -0.042 0.000 1.272 29 L HN 0.443 nan 8.230 nan 0.000 0.421 30 K N 2.431 122.813 120.400 -0.030 0.000 2.274 30 K HA 0.484 4.804 4.320 0.000 0.000 0.262 30 K C -1.073 175.508 176.600 -0.032 0.000 0.961 30 K CA -0.619 55.651 56.287 -0.030 0.000 0.833 30 K CB 1.896 34.380 32.500 -0.026 0.000 1.102 30 K HN 0.364 nan 8.250 nan 0.000 0.436 31 V N 6.754 126.646 119.914 -0.035 0.000 2.521 31 V HA 0.061 4.181 4.120 0.000 0.000 0.286 31 V C 1.200 177.274 176.094 -0.033 0.000 1.034 31 V CA 0.293 62.570 62.300 -0.037 0.000 1.045 31 V CB 0.796 32.592 31.823 -0.044 0.000 0.974 31 V HN 0.833 nan 8.190 nan 0.000 0.480 32 I N 2.037 122.592 120.570 -0.025 0.000 3.443 32 I HA 0.160 4.330 4.170 0.000 0.000 0.277 32 I C 0.801 176.913 176.117 -0.008 0.000 1.169 32 I CA 0.617 61.907 61.300 -0.017 0.000 1.419 32 I CB 0.701 38.694 38.000 -0.011 0.000 1.331 32 I HN 0.594 nan 8.210 nan 0.000 0.458 33 S N -0.280 115.420 115.700 -0.000 0.000 2.618 33 S HA 0.574 5.044 4.470 0.000 0.000 0.277 33 S C -0.863 173.750 174.600 0.022 0.000 1.138 33 S CA -0.479 57.733 58.200 0.020 0.000 0.844 33 S CB 3.103 66.329 63.200 0.044 0.000 1.127 33 S HN -0.167 nan 8.310 nan 0.000 0.474 34 V N 2.317 122.255 119.914 0.040 0.000 2.409 34 V HA 0.338 4.458 4.120 0.000 0.000 0.291 34 V C -0.298 175.889 176.094 0.154 0.000 1.020 34 V CA -0.685 61.647 62.300 0.055 0.000 0.848 34 V CB 1.106 32.889 31.823 -0.067 0.000 0.990 34 V HN 0.950 nan 8.190 nan 0.000 0.430 35 H N 3.683 122.793 119.070 0.066 0.000 3.094 35 H HA 0.323 4.879 4.556 0.000 0.000 0.320 35 H C 1.368 176.764 175.328 0.113 0.000 1.000 35 H CA 1.743 57.840 56.048 0.081 0.000 1.413 35 H CB 0.671 30.477 29.762 0.073 0.000 1.405 35 H HN 1.048 nan 8.280 nan 0.000 0.586 36 G N 3.318 111.923 108.800 -0.325 0.000 2.212 36 G HA2 -0.343 3.617 3.960 0.000 0.000 0.267 36 G HA3 -0.343 3.617 3.960 0.000 0.000 0.267 36 G C -0.055 174.853 174.900 0.013 0.000 1.002 36 G CA 0.826 45.817 45.100 -0.183 0.000 0.729 36 G HN 0.759 nan 8.290 nan 0.000 0.517 37 Y N 0.597 120.868 120.300 -0.048 0.000 2.376 37 Y HA 0.638 5.188 4.550 0.000 0.000 0.325 37 Y C 0.203 176.093 175.900 -0.016 0.000 1.199 37 Y CA -0.614 57.478 58.100 -0.013 0.000 1.206 37 Y CB 2.066 40.532 38.460 0.011 0.000 1.229 37 Y HN 0.281 nan 8.280 nan 0.000 0.480 38 S N 3.856 119.004 115.700 -0.921 0.000 2.680 38 S HA 0.486 4.956 4.470 0.000 0.000 0.262 38 S C 0.034 174.100 174.600 -0.890 0.000 1.138 38 S CA -0.147 57.683 58.200 -0.616 0.000 1.072 38 S CB -0.087 62.930 63.200 -0.305 0.000 1.097 38 S HN 1.193 nan 8.310 nan 0.000 0.468 39 G N 2.136 110.588 108.800 -0.581 0.000 2.913 39 G HA2 0.500 4.460 3.960 0.000 0.000 0.145 39 G HA3 0.500 4.460 3.960 0.000 0.000 0.145 39 G C 0.236 175.075 174.900 -0.100 0.000 1.801 39 G CA 0.641 45.615 45.100 -0.210 0.000 1.033 39 G HN 0.946 nan 8.290 nan 0.000 0.495 40 T N -1.926 112.630 114.554 0.004 0.000 2.827 40 T HA 0.345 4.695 4.350 0.000 0.000 0.328 40 T C -1.039 173.677 174.700 0.027 0.000 1.598 40 T CA -0.606 61.494 62.100 -0.001 0.000 1.043 40 T CB 1.265 70.131 68.868 -0.003 0.000 1.447 40 T HN 0.581 nan 8.240 nan 0.000 0.491 41 K N 2.490 122.900 120.400 0.017 0.000 2.504 41 K HA -0.033 4.287 4.320 0.000 0.000 0.278 41 K C 0.486 177.106 176.600 0.034 0.000 1.025 41 K CA 1.037 57.339 56.287 0.025 0.000 1.093 41 K CB -0.046 32.463 32.500 0.015 0.000 0.873 41 K HN 0.666 nan 8.250 nan 0.000 0.483 42 N N 0.763 119.495 118.700 0.053 0.000 2.951 42 N HA -0.236 4.504 4.740 0.000 0.000 0.213 42 N C -0.235 175.323 175.510 0.080 0.000 0.877 42 N CA 1.334 54.423 53.050 0.065 0.000 1.042 42 N CB -0.978 37.527 38.487 0.029 0.000 1.005 42 N HN 0.771 nan 8.380 nan 0.000 0.604 43 R N 1.936 122.479 120.500 0.072 0.000 2.442 43 R HA 0.084 4.424 4.340 0.000 0.000 0.291 43 R C -0.581 175.849 176.300 0.217 0.000 1.069 43 R CA -0.156 55.985 56.100 0.069 0.000 1.022 43 R CB 0.311 30.659 30.300 0.081 0.000 0.976 43 R HN 0.064 nan 8.270 nan 0.000 0.443 44 H N 5.440 124.542 119.070 0.053 0.000 2.848 44 H HA 0.136 4.692 4.556 0.000 0.000 0.317 44 H C -1.888 173.461 175.328 0.035 0.000 1.046 44 H CA -2.338 53.732 56.048 0.036 0.000 1.470 44 H CB 0.387 30.154 29.762 0.009 0.000 1.483 44 H HN 0.487 nan 8.280 nan 0.000 0.548 45 P HA -0.004 nan 4.420 nan 0.000 0.263 45 P C -0.215 176.944 177.300 -0.235 0.000 1.195 45 P CA 0.001 63.093 63.100 -0.013 0.000 0.762 45 P CB 0.605 32.338 31.700 0.055 0.000 0.799 46 K N 2.100 122.204 120.400 -0.493 0.000 2.138 46 K HA 0.818 5.138 4.320 0.000 0.000 0.263 46 K C -0.826 175.547 176.600 -0.379 0.000 0.965 46 K CA -1.089 55.007 56.287 -0.319 0.000 0.868 46 K CB 1.878 34.282 32.500 -0.160 0.000 1.083 46 K HN 0.357 nan 8.250 nan 0.000 0.443 47 A N 1.792 124.497 122.820 -0.193 0.000 2.435 47 A HA 0.839 5.159 4.320 0.000 0.000 0.304 47 A C -0.619 176.924 177.584 -0.069 0.000 1.064 47 A CA -0.424 51.533 52.037 -0.133 0.000 0.727 47 A CB 1.952 20.887 19.000 -0.108 0.000 1.284 47 A HN 0.912 nan 8.150 nan 0.000 0.415 48 G N -0.497 108.280 108.800 -0.038 0.000 2.921 48 G HA2 0.569 4.529 3.960 0.000 0.000 0.291 48 G HA3 0.569 4.529 3.960 0.000 0.000 0.291 48 G C -1.145 173.751 174.900 -0.006 0.000 1.370 48 G CA -0.830 44.261 45.100 -0.016 0.000 0.847 48 G HN 1.106 nan 8.290 nan 0.000 0.532 49 L N 1.107 122.329 121.223 -0.001 0.000 2.601 49 L HA 0.386 4.726 4.340 0.000 0.000 0.277 49 L C 1.517 178.414 176.870 0.044 0.000 1.219 49 L CA 2.458 57.295 54.840 -0.004 0.000 0.915 49 L CB 0.302 42.365 42.059 0.007 0.000 1.160 49 L HN 1.799 nan 8.230 nan 0.000 0.494 50 G N 2.311 111.153 108.800 0.071 0.000 2.175 50 G HA2 -0.218 3.742 3.960 0.000 0.000 0.244 50 G HA3 -0.218 3.742 3.960 0.000 0.000 0.244 50 G C 0.131 175.174 174.900 0.239 0.000 0.982 50 G CA 0.098 45.309 45.100 0.185 0.000 0.641 50 G HN 0.633 nan 8.290 nan 0.000 0.527 51 D N 0.383 120.858 120.400 0.125 0.000 2.225 51 D HA 0.446 5.086 4.640 0.000 0.000 0.249 51 D C 0.281 176.619 176.300 0.062 0.000 1.052 51 D CA -0.133 53.941 54.000 0.123 0.000 0.909 51 D CB 1.442 42.278 40.800 0.060 0.000 1.186 51 D HN 0.316 nan 8.370 nan 0.000 0.431 52 K N 2.378 122.836 120.400 0.097 0.000 2.211 52 K HA 0.452 4.772 4.320 0.000 0.000 0.275 52 K C -0.382 176.226 176.600 0.013 0.000 1.024 52 K CA -0.488 55.777 56.287 -0.037 0.000 0.887 52 K CB 0.500 32.961 32.500 -0.066 0.000 1.084 52 K HN 0.483 nan 8.250 nan 0.000 0.463 53 I N -0.185 120.360 120.570 -0.041 0.000 2.892 53 I HA 0.450 4.620 4.170 0.000 0.000 0.306 53 I C -0.696 175.408 176.117 -0.022 0.000 1.078 53 I CA -0.862 60.431 61.300 -0.012 0.000 1.032 53 I CB 2.364 40.343 38.000 -0.035 0.000 1.229 53 I HN 0.317 nan 8.210 nan 0.000 0.435 54 T N 3.688 118.243 114.554 0.001 0.000 2.845 54 T HA 0.624 4.974 4.350 0.000 0.000 0.288 54 T C -0.191 174.498 174.700 -0.018 0.000 0.980 54 T CA -0.322 61.775 62.100 -0.004 0.000 1.071 54 T CB 1.517 70.395 68.868 0.017 0.000 0.941 54 T HN 0.435 nan 8.240 nan 0.000 0.487 55 V N 2.317 122.215 119.914 -0.026 0.000 3.078 55 V HA 0.762 4.882 4.120 0.000 0.000 0.311 55 V C -0.193 175.886 176.094 -0.025 0.000 1.138 55 V CA -1.074 61.208 62.300 -0.030 0.000 1.007 55 V CB 2.406 34.204 31.823 -0.041 0.000 1.045 55 V HN 0.976 nan 8.190 nan 0.000 0.432 56 S N 1.389 117.074 115.700 -0.024 0.000 2.532 56 S HA 0.761 5.231 4.470 0.000 0.000 0.301 56 S C -0.848 173.738 174.600 -0.023 0.000 1.083 56 S CA -0.672 57.515 58.200 -0.021 0.000 1.025 56 S CB 1.814 65.003 63.200 -0.018 0.000 1.056 56 S HN 0.541 nan 8.310 nan 0.000 0.494 57 V N 3.839 123.741 119.914 -0.021 0.000 2.432 57 V HA 0.262 4.382 4.120 0.000 0.000 0.271 57 V C 0.997 177.080 176.094 -0.018 0.000 1.046 57 V CA -0.166 62.121 62.300 -0.021 0.000 0.945 57 V CB 0.521 32.331 31.823 -0.020 0.000 0.992 57 V HN 1.142 nan 8.190 nan 0.000 0.471 58 T N 3.565 118.108 114.554 -0.019 0.000 3.021 58 T HA 0.150 4.500 4.350 0.000 0.000 0.245 58 T C 0.588 175.279 174.700 -0.015 0.000 1.028 58 T CA 0.626 62.716 62.100 -0.016 0.000 1.139 58 T CB 0.164 69.022 68.868 -0.017 0.000 0.884 58 T HN 0.501 nan 8.240 nan 0.000 0.457 59 K N 0.594 120.985 120.400 -0.015 0.000 2.378 59 K HA 0.626 4.946 4.320 0.000 0.000 0.252 59 K C -0.384 176.208 176.600 -0.014 0.000 0.931 59 K CA -0.653 55.626 56.287 -0.014 0.000 0.794 59 K CB 2.445 34.938 32.500 -0.013 0.000 1.181 59 K HN 0.335 nan 8.250 nan 0.000 0.425 60 G N 0.338 109.130 108.800 -0.013 0.000 2.359 60 G HA2 0.009 3.969 3.960 0.000 0.000 0.293 60 G HA3 0.009 3.969 3.960 0.000 0.000 0.293 60 G C -0.641 174.252 174.900 -0.011 0.000 1.300 60 G CA -0.736 44.356 45.100 -0.013 0.000 0.888 60 G HN 0.581 nan 8.290 nan 0.000 0.541 61 T N -0.780 113.768 114.554 -0.011 0.000 2.854 61 T HA 0.307 4.657 4.350 0.000 0.000 0.336 61 T C -1.036 173.658 174.700 -0.009 0.000 1.095 61 T CA 0.466 62.560 62.100 -0.010 0.000 1.118 61 T CB 1.072 69.934 68.868 -0.010 0.000 1.025 61 T HN 0.223 nan 8.240 nan 0.000 0.549 62 P HA -0.074 nan 4.420 nan 0.000 0.216 62 P C 1.599 178.895 177.300 -0.008 0.000 1.150 62 P CA 0.912 64.007 63.100 -0.008 0.000 0.837 62 P CB 0.089 31.785 31.700 -0.007 0.000 0.786 63 E N -1.572 118.623 120.200 -0.008 0.000 2.208 63 E HA -0.042 4.308 4.350 0.000 0.000 0.193 63 E C 1.812 178.406 176.600 -0.010 0.000 0.988 63 E CA 0.980 57.375 56.400 -0.009 0.000 0.828 63 E CB -0.331 29.364 29.700 -0.008 0.000 0.763 63 E HN 0.273 nan 8.360 nan 0.000 0.478 64 M N -0.039 119.554 119.600 -0.012 0.000 2.299 64 M HA 0.044 4.524 4.480 0.000 0.000 0.264 64 M C 1.034 177.326 176.300 -0.014 0.000 1.095 64 M CA 0.286 55.578 55.300 -0.014 0.000 1.165 64 M CB -0.542 32.048 32.600 -0.016 0.000 1.349 64 M HN -0.116 nan 8.290 nan 0.000 0.446 65 R N 1.036 121.528 120.500 -0.013 0.000 2.547 65 R HA -0.164 4.176 4.340 0.000 0.000 0.269 65 R C 0.551 176.844 176.300 -0.012 0.000 0.968 65 R CA 0.892 56.984 56.100 -0.013 0.000 1.101 65 R CB 0.224 30.517 30.300 -0.011 0.000 0.898 65 R HN 0.326 nan 8.270 nan 0.000 0.416 66 R N -0.148 120.345 120.500 -0.013 0.000 3.953 66 R HA -0.272 4.068 4.340 0.000 0.000 0.448 66 R C -0.314 175.979 176.300 -0.012 0.000 1.016 66 R CA 1.471 57.564 56.100 -0.012 0.000 1.398 66 R CB -0.951 29.343 30.300 -0.010 0.000 2.021 66 R HN 0.706 nan 8.270 nan 0.000 0.538 67 Q N 0.889 120.681 119.800 -0.013 0.000 2.373 67 Q HA 0.291 4.631 4.340 0.000 0.000 0.255 67 Q C -0.339 175.652 176.000 -0.015 0.000 0.980 67 Q CA 0.126 55.921 55.803 -0.013 0.000 0.882 67 Q CB 1.393 30.123 28.738 -0.015 0.000 1.249 67 Q HN -0.057 nan 8.270 nan 0.000 0.438 68 V N 5.340 125.246 119.914 -0.013 0.000 2.311 68 V HA 0.375 4.495 4.120 0.000 0.000 0.275 68 V C -0.166 175.919 176.094 -0.016 0.000 1.022 68 V CA -0.247 62.045 62.300 -0.014 0.000 0.830 68 V CB 0.415 32.233 31.823 -0.009 0.000 1.012 68 V HN 0.554 nan 8.190 nan 0.000 0.452 69 L N 3.380 124.590 121.223 -0.022 0.000 2.283 69 L HA 0.700 5.040 4.340 0.000 0.000 0.259 69 L C -0.027 176.822 176.870 -0.036 0.000 1.027 69 L CA -0.978 53.845 54.840 -0.028 0.000 0.828 69 L CB 2.105 44.144 42.059 -0.034 0.000 1.380 69 L HN 0.432 nan 8.230 nan 0.000 0.425 70 E N 0.197 120.369 120.200 -0.047 0.000 2.250 70 E HA 0.754 5.104 4.350 0.000 0.000 0.269 70 E C -0.802 175.741 176.600 -0.094 0.000 1.018 70 E CA -0.648 55.714 56.400 -0.065 0.000 0.873 70 E CB 2.132 31.788 29.700 -0.073 0.000 1.134 70 E HN 0.638 nan 8.360 nan 0.000 0.403 71 A N 0.987 123.733 122.820 -0.123 0.000 2.581 71 A HA 0.599 4.919 4.320 0.000 0.000 0.290 71 A C -1.524 175.919 177.584 -0.236 0.000 1.119 71 A CA -0.615 51.325 52.037 -0.162 0.000 0.670 71 A CB 1.505 20.433 19.000 -0.121 0.000 1.280 71 A HN 0.290 nan 8.150 nan 0.000 0.425 72 V N 0.705 120.442 119.914 -0.296 0.000 2.540 72 V HA 0.430 4.550 4.120 0.000 0.000 0.302 72 V C -0.310 175.638 176.094 -0.243 0.000 1.035 72 V CA -0.633 61.426 62.300 -0.402 0.000 0.873 72 V CB 1.703 33.059 31.823 -0.779 0.000 0.992 72 V HN 0.726 nan 8.190 nan 0.000 0.428 73 V N 5.893 125.708 119.914 -0.165 0.000 2.479 73 V HA 0.113 4.233 4.120 0.000 0.000 0.281 73 V C 0.882 176.900 176.094 -0.126 0.000 1.031 73 V CA 0.290 62.516 62.300 -0.123 0.000 1.038 73 V CB 1.193 32.967 31.823 -0.083 0.000 0.981 73 V HN 0.735 nan 8.190 nan 0.000 0.478 74 V N 5.086 124.902 119.914 -0.164 0.000 3.523 74 V HA 0.271 4.391 4.120 0.000 0.000 0.255 74 V C 0.824 176.694 176.094 -0.373 0.000 1.226 74 V CA 0.740 62.924 62.300 -0.193 0.000 1.092 74 V CB -0.030 31.697 31.823 -0.160 0.000 0.817 74 V HN 0.834 nan 8.190 nan 0.000 0.458 75 R N 0.326 120.582 120.500 -0.406 0.000 2.739 75 R HA 0.684 5.024 4.340 0.000 0.000 0.271 75 R C -1.485 174.611 176.300 -0.340 0.000 1.010 75 R CA -0.579 55.105 56.100 -0.693 0.000 0.897 75 R CB 2.348 32.273 30.300 -0.625 0.000 1.236 75 R HN 0.399 nan 8.270 nan 0.000 0.466 76 Q N 0.801 120.461 119.800 -0.234 0.000 2.545 76 Q HA 0.422 4.762 4.340 0.000 0.000 0.273 76 Q C -1.297 174.784 176.000 0.134 0.000 0.975 76 Q CA -1.079 54.713 55.803 -0.018 0.000 0.876 76 Q CB 1.744 30.473 28.738 -0.015 0.000 1.472 76 Q HN 0.436 nan 8.270 nan 0.000 0.389 77 R N 0.792 121.352 120.500 0.098 0.000 0.000 77 R HA 0.810 5.150 4.340 0.000 0.000 0.000 77 R C -0.444 175.911 176.300 0.092 0.000 0.000 77 R CA 0.259 56.425 56.100 0.109 0.000 0.000 77 R CB 0.103 30.443 30.300 0.066 0.000 0.000 77 R HN 0.988 nan 8.270 nan 0.000 0.000 78 K N -0.111 nan 120.400 nan 0.000 0.000 78 K HA 0.327 4.647 4.320 0.000 0.000 0.000 78 K C -2.935 173.708 176.600 0.071 0.000 0.000 78 K CA -1.213 55.104 56.287 0.050 0.000 0.000 78 K CB -0.194 32.328 32.500 0.036 0.000 0.000 78 K HN 0.174 nan 8.250 nan 0.000 0.000 79 P HA 0.395 nan 4.420 nan 0.000 0.272 79 P C -0.594 176.745 177.300 0.064 0.000 1.230 79 P CA -0.499 62.638 63.100 0.061 0.000 0.788 79 P CB 0.439 32.157 31.700 0.032 0.000 0.949 80 I N -1.830 118.784 120.570 0.073 0.000 2.957 80 I HA 0.729 4.899 4.170 0.000 0.000 0.310 80 I C -0.492 175.653 176.117 0.047 0.000 1.063 80 I CA -1.468 59.873 61.300 0.068 0.000 1.033 80 I CB 2.655 40.714 38.000 0.098 0.000 1.230 80 I HN 0.129 nan 8.210 nan 0.000 0.447 81 R N 2.805 123.329 120.500 0.039 0.000 2.494 81 R HA 0.588 4.928 4.340 0.000 0.000 0.305 81 R C -1.017 175.300 176.300 0.027 0.000 0.959 81 R CA -0.673 55.443 56.100 0.027 0.000 0.864 81 R CB 1.744 32.057 30.300 0.021 0.000 1.159 81 R HN 0.789 nan 8.270 nan 0.000 0.446 82 R N 3.699 124.211 120.500 0.020 0.000 2.674 82 R HA 0.284 4.624 4.340 0.000 0.000 0.266 82 R C -1.762 174.546 176.300 0.014 0.000 1.016 82 R CA -2.079 54.033 56.100 0.019 0.000 1.062 82 R CB 1.056 31.366 30.300 0.017 0.000 1.142 82 R HN 0.464 nan 8.270 nan 0.000 0.517 83 P HA -0.254 nan 4.420 nan 0.000 0.219 83 P C 0.086 177.390 177.300 0.007 0.000 1.153 83 P CA 1.576 64.682 63.100 0.009 0.000 0.865 83 P CB 0.072 31.777 31.700 0.008 0.000 0.788 84 D N -2.147 118.256 120.400 0.005 0.000 2.434 84 D HA 0.090 4.730 4.640 0.000 0.000 0.232 84 D C 1.058 177.359 176.300 0.002 0.000 1.166 84 D CA 0.266 54.268 54.000 0.003 0.000 0.830 84 D CB -0.968 39.833 40.800 0.001 0.000 0.960 84 D HN 0.193 nan 8.370 nan 0.000 0.497 85 G N 0.877 109.680 108.800 0.005 0.000 2.233 85 G HA2 -0.288 3.672 3.960 0.000 0.000 0.270 85 G HA3 -0.288 3.672 3.960 0.000 0.000 0.270 85 G C 0.297 175.198 174.900 0.002 0.000 1.011 85 G CA 0.763 45.865 45.100 0.004 0.000 0.762 85 G HN 0.460 nan 8.290 nan 0.000 0.511 86 T N 1.320 115.874 114.554 -0.000 0.000 2.882 86 T HA 0.595 4.945 4.350 0.000 0.000 0.287 86 T C 0.623 175.320 174.700 -0.005 0.000 0.992 86 T CA -0.676 61.420 62.100 -0.006 0.000 1.076 86 T CB 1.418 70.279 68.868 -0.011 0.000 0.961 86 T HN 0.267 nan 8.240 nan 0.000 0.490 87 R N 1.598 122.093 120.500 -0.009 0.000 2.500 87 R HA 0.652 4.992 4.340 0.000 0.000 0.275 87 R C -0.788 175.496 176.300 -0.027 0.000 1.051 87 R CA -0.628 55.468 56.100 -0.007 0.000 1.088 87 R CB 0.940 31.238 30.300 -0.003 0.000 1.063 87 R HN 0.397 nan 8.270 nan 0.000 0.511 88 V N 2.538 122.438 119.914 -0.022 0.000 2.638 88 V HA 0.453 4.573 4.120 0.000 0.000 0.306 88 V C -0.324 175.731 176.094 -0.064 0.000 1.052 88 V CA -0.908 61.341 62.300 -0.086 0.000 0.885 88 V CB 1.977 33.754 31.823 -0.077 0.000 0.999 88 V HN 0.761 nan 8.190 nan 0.000 0.424 89 K N 3.085 123.382 120.400 -0.172 0.000 2.477 89 K HA 0.809 5.129 4.320 0.000 0.000 0.255 89 K C -1.710 174.762 176.600 -0.214 0.000 0.952 89 K CA -0.732 55.530 56.287 -0.041 0.000 0.826 89 K CB 2.403 34.908 32.500 0.008 0.000 1.331 89 K HN 0.280 nan 8.250 nan 0.000 0.437 90 F N 0.478 120.430 119.950 0.004 0.000 2.518 90 F HA 0.292 4.819 4.527 0.000 0.000 0.338 90 F C 1.809 177.610 175.800 0.001 0.000 1.065 90 F CA -0.975 57.027 58.000 0.003 0.000 1.012 90 F CB 1.069 40.071 39.000 0.003 0.000 1.297 90 F HN 0.752 nan 8.300 nan 0.000 0.489 91 E N 0.348 120.672 120.200 0.207 0.000 2.208 91 E HA -0.105 4.245 4.350 0.000 0.000 0.193 91 E C -0.420 176.237 176.600 0.095 0.000 0.988 91 E CA 1.076 57.541 56.400 0.109 0.000 0.828 91 E CB -0.086 29.664 29.700 0.083 0.000 0.763 91 E HN 0.762 nan 8.360 nan 0.000 0.478 92 D N -1.143 119.324 120.400 0.111 0.000 2.664 92 D HA 0.165 4.805 4.640 0.000 0.000 0.292 92 D C -0.680 175.635 176.300 0.024 0.000 1.214 92 D CA -0.744 53.288 54.000 0.054 0.000 0.932 92 D CB 0.084 40.901 40.800 0.029 0.000 1.420 92 D HN -0.193 nan 8.370 nan 0.000 0.471 93 N N -0.661 118.034 118.700 -0.009 0.000 2.399 93 N HA 0.690 5.430 4.740 0.000 0.000 0.295 93 N C -0.899 174.573 175.510 -0.063 0.000 1.048 93 N CA -0.439 52.585 53.050 -0.044 0.000 0.886 93 N CB 1.897 40.366 38.487 -0.030 0.000 1.185 93 N HN 0.686 nan 8.380 nan 0.000 0.487 94 A N 0.383 123.143 122.820 -0.101 0.000 2.604 94 A HA 0.859 5.179 4.320 0.000 0.000 0.295 94 A C -1.608 175.908 177.584 -0.114 0.000 1.067 94 A CA -0.641 51.339 52.037 -0.096 0.000 0.683 94 A CB 1.499 20.444 19.000 -0.092 0.000 1.281 94 A HN 0.715 nan 8.150 nan 0.000 0.407 95 A N 0.098 122.858 122.820 -0.100 0.000 2.539 95 A HA 0.780 5.100 4.320 0.000 0.000 0.296 95 A C -1.358 176.163 177.584 -0.107 0.000 1.073 95 A CA -0.517 51.452 52.037 -0.114 0.000 0.700 95 A CB 1.546 20.482 19.000 -0.108 0.000 1.296 95 A HN 1.557 nan 8.150 nan 0.000 0.405 96 V N 2.586 122.423 119.914 -0.128 0.000 2.384 96 V HA 0.309 4.429 4.120 0.000 0.000 0.287 96 V C 0.075 176.093 176.094 -0.126 0.000 1.020 96 V CA -0.321 61.911 62.300 -0.114 0.000 0.850 96 V CB 1.319 33.073 31.823 -0.115 0.000 0.987 96 V HN 0.749 nan 8.190 nan 0.000 0.436 97 I N 5.004 125.517 120.570 -0.095 0.000 2.710 97 I HA 0.139 4.309 4.170 0.000 0.000 0.286 97 I C -0.044 176.013 176.117 -0.100 0.000 1.181 97 I CA 0.609 61.854 61.300 -0.091 0.000 1.430 97 I CB 0.801 38.762 38.000 -0.065 0.000 1.367 97 I HN 0.287 nan 8.210 nan 0.000 0.577 98 V N 5.293 125.140 119.914 -0.112 0.000 3.001 98 V HA 0.282 4.402 4.120 0.000 0.000 0.314 98 V C -0.384 175.664 176.094 -0.078 0.000 1.099 98 V CA -0.663 61.571 62.300 -0.110 0.000 0.989 98 V CB 2.300 34.017 31.823 -0.176 0.000 1.040 98 V HN 0.894 nan 8.190 nan 0.000 0.434 99 D N 0.641 121.008 120.400 -0.056 0.000 2.530 99 D HA 0.173 4.813 4.640 0.000 0.000 0.282 99 D C 0.942 177.222 176.300 -0.034 0.000 1.204 99 D CA -0.324 53.653 54.000 -0.038 0.000 1.093 99 D CB 0.430 41.215 40.800 -0.025 0.000 1.154 99 D HN 0.512 nan 8.370 nan 0.000 0.593 100 E N -1.188 119.000 120.200 -0.020 0.000 2.204 100 E HA -0.134 4.216 4.350 0.000 0.000 0.195 100 E C 0.533 177.129 176.600 -0.007 0.000 0.990 100 E CA 0.698 57.090 56.400 -0.013 0.000 0.821 100 E CB -0.004 29.693 29.700 -0.004 0.000 0.750 100 E HN 0.323 nan 8.360 nan 0.000 0.477 101 N N 0.719 119.417 118.700 -0.002 0.000 2.268 101 N HA -0.007 4.733 4.740 0.000 0.000 0.204 101 N C -0.553 174.970 175.510 0.023 0.000 1.124 101 N CA 0.261 53.317 53.050 0.010 0.000 0.838 101 N CB 0.714 39.207 38.487 0.010 0.000 0.994 101 N HN 0.181 nan 8.380 nan 0.000 0.489 102 E N -0.094 120.112 120.200 0.009 0.000 3.286 102 E HA -0.142 4.208 4.350 0.000 0.000 0.292 102 E C -1.041 175.571 176.600 0.019 0.000 0.928 102 E CA 0.652 57.067 56.400 0.024 0.000 0.982 102 E CB -1.133 28.652 29.700 0.142 0.000 1.500 102 E HN 0.371 nan 8.360 nan 0.000 0.441 103 D N 1.521 121.922 120.400 0.002 0.000 2.210 103 D HA 0.209 4.849 4.640 0.000 0.000 0.249 103 D C -2.051 174.234 176.300 -0.025 0.000 1.078 103 D CA -1.556 52.444 54.000 -0.000 0.000 0.875 103 D CB 1.018 41.820 40.800 0.003 0.000 1.175 103 D HN -0.071 nan 8.370 nan 0.000 0.440 104 P HA 0.028 nan 4.420 nan 0.000 0.268 104 P C 0.514 177.794 177.300 -0.033 0.000 1.205 104 P CA -0.093 62.981 63.100 -0.043 0.000 0.771 104 P CB 1.384 33.062 31.700 -0.037 0.000 0.858 105 R N 2.608 123.084 120.500 -0.039 0.000 2.093 105 R HA 0.039 4.379 4.340 0.000 0.000 0.224 105 R C 1.297 177.582 176.300 -0.025 0.000 1.101 105 R CA 1.037 57.118 56.100 -0.031 0.000 0.979 105 R CB -0.534 29.746 30.300 -0.034 0.000 0.877 105 R HN 0.640 nan 8.270 nan 0.000 0.441 106 G N -1.254 107.529 108.800 -0.027 0.000 2.621 106 G HA2 0.116 4.076 3.960 0.000 0.000 0.271 106 G HA3 0.116 4.076 3.960 0.000 0.000 0.271 106 G C 0.158 175.048 174.900 -0.017 0.000 1.236 106 G CA -0.300 44.787 45.100 -0.022 0.000 0.958 106 G HN 0.163 nan 8.290 nan 0.000 0.512 107 T N -0.127 114.420 114.554 -0.013 0.000 3.031 107 T HA 0.172 4.522 4.350 0.000 0.000 0.254 107 T C 0.482 175.178 174.700 -0.008 0.000 1.060 107 T CA 0.868 62.962 62.100 -0.009 0.000 1.135 107 T CB -0.007 68.857 68.868 -0.007 0.000 0.896 107 T HN 0.583 nan 8.240 nan 0.000 0.472 108 E N 0.524 120.718 120.200 -0.010 0.000 2.314 108 E HA 0.530 4.880 4.350 0.000 0.000 0.272 108 E C -1.314 175.279 176.600 -0.011 0.000 0.884 108 E CA -0.587 55.808 56.400 -0.008 0.000 0.753 108 E CB 2.329 32.026 29.700 -0.005 0.000 1.213 108 E HN 0.120 nan 8.360 nan 0.000 0.432 109 L N 1.926 123.143 121.223 -0.010 0.000 2.357 109 L HA 0.449 4.789 4.340 0.000 0.000 0.273 109 L C -0.058 176.806 176.870 -0.009 0.000 1.080 109 L CA -0.715 54.117 54.840 -0.014 0.000 0.803 109 L CB 0.776 42.827 42.059 -0.014 0.000 1.174 109 L HN 0.324 nan 8.230 nan 0.000 0.443 110 K N 1.914 122.307 120.400 -0.013 0.000 2.265 110 K HA 0.646 4.966 4.320 0.000 0.000 0.267 110 K C 0.064 176.663 176.600 -0.001 0.000 0.994 110 K CA -0.325 55.959 56.287 -0.006 0.000 0.860 110 K CB 1.752 34.246 32.500 -0.009 0.000 1.099 110 K HN 0.836 nan 8.250 nan 0.000 0.448 111 G N 3.580 112.387 108.800 0.012 0.000 2.710 111 G HA2 -0.160 3.800 3.960 0.000 0.000 0.668 111 G HA3 -0.160 3.800 3.960 0.000 0.000 0.668 111 G C -2.933 171.991 174.900 0.040 0.000 1.320 111 G CA -1.157 43.960 45.100 0.028 0.000 0.860 111 G HN 0.431 nan 8.290 nan 0.000 0.538 112 P HA 0.681 nan 4.420 nan 0.000 0.276 112 P C -0.174 177.178 177.300 0.087 0.000 1.252 112 P CA -0.373 62.795 63.100 0.113 0.000 0.802 112 P CB 1.200 33.014 31.700 0.190 0.000 1.035 113 I N -0.372 120.255 120.570 0.096 0.000 2.892 113 I HA 0.460 4.630 4.170 0.000 0.000 0.306 113 I C 0.112 176.306 176.117 0.128 0.000 1.078 113 I CA -1.441 59.877 61.300 0.030 0.000 1.032 113 I CB 2.244 40.255 38.000 0.018 0.000 1.229 113 I HN 0.334 nan 8.210 nan 0.000 0.435 114 A N 3.313 126.182 122.820 0.081 0.000 2.363 114 A HA 0.315 4.635 4.320 0.000 0.000 0.270 114 A C 1.256 178.915 177.584 0.125 0.000 1.121 114 A CA -0.465 51.696 52.037 0.207 0.000 0.800 114 A CB 0.330 19.443 19.000 0.189 0.000 1.052 114 A HN 0.941 nan 8.150 nan 0.000 0.493 115 R N 1.409 121.980 120.500 0.119 0.000 2.139 115 R HA -0.213 4.127 4.340 0.000 0.000 0.243 115 R C 0.642 176.980 176.300 0.063 0.000 1.145 115 R CA 2.127 58.273 56.100 0.076 0.000 0.976 115 R CB -0.338 29.998 30.300 0.061 0.000 0.866 115 R HN 0.683 nan 8.270 nan 0.000 0.449 116 E N 0.924 121.167 120.200 0.072 0.000 2.153 116 E HA -0.092 4.258 4.350 0.000 0.000 0.194 116 E C 2.000 178.632 176.600 0.053 0.000 0.988 116 E CA 1.350 57.783 56.400 0.054 0.000 0.811 116 E CB -0.024 29.715 29.700 0.063 0.000 0.746 116 E HN 0.192 nan 8.360 nan 0.000 0.466 117 V N 0.810 120.777 119.914 0.088 0.000 2.427 117 V HA -0.234 3.886 4.120 0.000 0.000 0.248 117 V C 2.244 178.419 176.094 0.134 0.000 1.051 117 V CA 1.564 63.959 62.300 0.158 0.000 1.048 117 V CB -0.885 31.034 31.823 0.159 0.000 0.666 117 V HN 0.340 nan 8.190 nan 0.000 0.456 118 A N -0.770 122.101 122.820 0.084 0.000 1.958 118 A HA -0.331 3.989 4.320 0.000 0.000 0.221 118 A C 2.192 179.781 177.584 0.008 0.000 1.178 118 A CA 2.212 54.283 52.037 0.058 0.000 0.642 118 A CB -0.475 18.552 19.000 0.044 0.000 0.816 118 A HN 0.633 nan 8.150 nan 0.000 0.453 119 Q N -0.916 118.870 119.800 -0.023 0.000 1.921 119 Q HA -0.205 4.135 4.340 0.000 0.000 0.208 119 Q C 2.486 178.387 176.000 -0.164 0.000 0.994 119 Q CA 1.817 57.578 55.803 -0.070 0.000 0.857 119 Q CB -0.248 28.450 28.738 -0.065 0.000 0.925 119 Q HN 0.657 nan 8.270 nan 0.000 0.421 120 R N -0.347 119.968 120.500 -0.308 0.000 2.094 120 R HA -0.123 4.217 4.340 0.000 0.000 0.239 120 R C 0.367 176.191 176.300 -0.793 0.000 1.137 120 R CA 1.134 56.824 56.100 -0.684 0.000 0.943 120 R CB -0.149 29.441 30.300 -1.183 0.000 0.850 120 R HN 0.119 nan 8.270 nan 0.000 0.433 121 F N -0.487 119.456 119.950 -0.011 0.000 2.307 121 F HA 0.319 4.846 4.527 -0.000 0.000 0.369 121 F C 1.309 177.102 175.800 -0.011 0.000 1.076 121 F CA -0.765 57.226 58.000 -0.016 0.000 1.149 121 F CB 1.268 40.254 39.000 -0.024 0.000 1.410 121 F HN 0.019 nan 8.300 nan 0.000 0.481 122 G N 0.931 109.776 108.800 0.075 0.000 2.418 122 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 122 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 122 G C 1.750 176.688 174.900 0.063 0.000 1.158 122 G CA 1.125 46.255 45.100 0.051 0.000 0.771 122 G HN 0.586 nan 8.290 nan 0.000 0.545 123 S N 0.261 116.005 115.700 0.073 0.000 2.383 123 S HA -0.068 4.402 4.470 0.000 0.000 0.227 123 S C 2.287 176.919 174.600 0.052 0.000 1.026 123 S CA 1.266 59.498 58.200 0.053 0.000 0.981 123 S CB -0.480 62.748 63.200 0.045 0.000 0.818 123 S HN 0.092 nan 8.310 nan 0.000 0.472 124 V N 2.849 122.813 119.914 0.082 0.000 2.287 124 V HA -0.173 3.947 4.120 0.000 0.000 0.248 124 V C 3.185 179.309 176.094 0.050 0.000 1.053 124 V CA 1.815 64.145 62.300 0.050 0.000 1.027 124 V CB -1.602 30.256 31.823 0.058 0.000 0.646 124 V HN 0.678 nan 8.190 nan 0.000 0.447 125 A N 0.830 123.695 122.820 0.076 0.000 1.851 125 A HA -0.214 4.106 4.320 0.000 0.000 0.216 125 A C 2.203 179.809 177.584 0.037 0.000 1.195 125 A CA 2.223 54.294 52.037 0.056 0.000 0.622 125 A CB -1.015 18.020 19.000 0.059 0.000 0.831 125 A HN 0.754 nan 8.150 nan 0.000 0.444 126 S N -0.892 114.829 115.700 0.034 0.000 3.054 126 S HA 0.427 4.897 4.470 0.000 0.000 0.243 126 S C 0.721 175.332 174.600 0.018 0.000 1.013 126 S CA 0.657 58.871 58.200 0.023 0.000 1.119 126 S CB -0.292 62.921 63.200 0.021 0.000 0.838 126 S HN 1.152 nan 8.310 nan 0.000 0.505 127 A N -0.366 122.465 122.820 0.017 0.000 2.591 127 A HA 0.755 5.075 4.320 0.000 0.000 0.204 127 A C 0.847 178.437 177.584 0.009 0.000 1.410 127 A CA 0.216 52.259 52.037 0.010 0.000 1.065 127 A CB -0.173 18.829 19.000 0.005 0.000 1.362 127 A HN 0.859 nan 8.150 nan 0.000 0.566 128 A N 0.496 123.325 122.820 0.015 0.000 2.450 128 A HA 0.489 4.809 4.320 0.000 0.000 0.255 128 A C 1.174 178.769 177.584 0.019 0.000 1.096 128 A CA 0.753 52.800 52.037 0.017 0.000 0.778 128 A CB 0.013 19.029 19.000 0.026 0.000 1.031 128 A HN 0.261 nan 8.150 nan 0.000 0.494 129 T N 2.280 116.845 114.554 0.018 0.000 2.851 129 T HA 0.106 4.456 4.350 0.000 0.000 0.262 129 T C 0.607 175.321 174.700 0.024 0.000 1.043 129 T CA 1.237 63.347 62.100 0.018 0.000 1.140 129 T CB -0.194 68.683 68.868 0.015 0.000 0.872 129 T HN 0.659 nan 8.240 nan 0.000 0.446 130 M N 0.841 120.460 119.600 0.032 0.000 2.326 130 M HA 0.517 4.997 4.480 0.000 0.000 0.306 130 M C -1.427 174.906 176.300 0.055 0.000 1.054 130 M CA -0.425 54.900 55.300 0.041 0.000 0.922 130 M CB 2.999 35.627 32.600 0.046 0.000 1.632 130 M HN -0.048 nan 8.290 nan 0.000 0.436 131 I N 3.295 123.899 120.570 0.057 0.000 2.448 131 I HA 0.446 4.616 4.170 0.000 0.000 0.281 131 I C -0.582 175.581 176.117 0.077 0.000 1.027 131 I CA -0.719 60.624 61.300 0.071 0.000 1.111 131 I CB 1.527 39.560 38.000 0.055 0.000 1.236 131 I HN 0.419 nan 8.210 nan 0.000 0.452 132 V N 0.000 119.984 119.914 0.116 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.353 62.300 0.089 0.000 1.235 132 V CB 0.000 31.864 31.823 0.069 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556