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 3ccj_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 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 E N 1.840 122.011 120.200 -0.047 0.000 2.606 2 E HA 0.246 4.596 4.350 0.000 0.000 0.248 2 E C -0.034 176.552 176.600 -0.023 0.000 1.005 2 E CA 0.019 56.394 56.400 -0.043 0.000 0.946 2 E CB 0.695 30.351 29.700 -0.074 0.000 0.928 2 E HN 0.634 nan 8.360 nan 0.000 0.494 3 A N 5.691 128.507 122.820 -0.007 0.000 2.592 3 A HA -0.146 4.174 4.320 0.000 0.000 0.250 3 A C 1.316 178.905 177.584 0.009 0.000 1.017 3 A CA 0.202 52.243 52.037 0.006 0.000 0.794 3 A CB 0.116 19.120 19.000 0.007 0.000 0.917 3 A HN 0.944 nan 8.150 nan 0.000 0.515 4 L N 2.611 123.847 121.223 0.022 0.000 2.013 4 L HA -0.151 4.189 4.340 0.000 0.000 0.212 4 L C 2.161 179.049 176.870 0.030 0.000 1.073 4 L CA 2.105 56.964 54.840 0.033 0.000 0.753 4 L CB -0.362 41.724 42.059 0.045 0.000 0.890 4 L HN 1.288 nan 8.230 nan 0.000 0.432 5 G N -1.496 107.320 108.800 0.027 0.000 2.179 5 G HA2 -0.078 3.882 3.960 0.000 0.000 0.220 5 G HA3 -0.078 3.882 3.960 0.000 0.000 0.220 5 G C 0.041 174.959 174.900 0.030 0.000 0.990 5 G CA 0.009 45.124 45.100 0.025 0.000 0.646 5 G HN 0.769 nan 8.290 nan 0.000 0.517 6 A N -0.599 122.241 122.820 0.035 0.000 2.604 6 A HA 0.676 4.996 4.320 0.000 0.000 0.295 6 A C -1.734 175.872 177.584 0.037 0.000 1.067 6 A CA -0.407 51.653 52.037 0.038 0.000 0.683 6 A CB 1.235 20.264 19.000 0.048 0.000 1.281 6 A HN 0.109 nan 8.150 nan 0.000 0.407 7 D N 1.058 121.479 120.400 0.035 0.000 2.317 7 D HA 0.505 5.145 4.640 0.000 0.000 0.234 7 D C 0.235 176.556 176.300 0.036 0.000 1.112 7 D CA 0.221 54.241 54.000 0.033 0.000 0.840 7 D CB 1.464 42.281 40.800 0.028 0.000 1.078 7 D HN 0.316 nan 8.370 nan 0.000 0.486 8 V N 1.611 121.546 119.914 0.035 0.000 3.336 8 V HA 0.639 4.759 4.120 0.000 0.000 0.314 8 V C 0.532 176.642 176.094 0.027 0.000 1.088 8 V CA -0.639 61.681 62.300 0.034 0.000 1.033 8 V CB 1.897 33.738 31.823 0.029 0.000 1.181 8 V HN 0.523 nan 8.190 nan 0.000 0.449 9 T N 0.978 115.546 114.554 0.022 0.000 3.160 9 T HA 0.223 4.573 4.350 0.000 0.000 0.346 9 T C -0.700 174.003 174.700 0.005 0.000 1.027 9 T CA -0.507 61.602 62.100 0.016 0.000 1.287 9 T CB 0.580 69.460 68.868 0.019 0.000 0.997 9 T HN 0.637 nan 8.240 nan 0.000 0.518 10 Q N 1.512 121.306 119.800 -0.009 0.000 3.514 10 Q HA 0.022 4.362 4.340 0.000 0.000 0.372 10 Q C 1.545 177.532 176.000 -0.022 0.000 1.068 10 Q CA 0.619 56.403 55.803 -0.031 0.000 1.271 10 Q CB -0.386 28.311 28.738 -0.068 0.000 0.961 10 Q HN 0.828 nan 8.270 nan 0.000 0.434 11 G N 2.510 111.300 108.800 -0.016 0.000 2.598 11 G HA2 0.103 4.063 3.960 0.000 0.000 0.215 11 G HA3 0.103 4.063 3.960 0.000 0.000 0.215 11 G C 0.103 174.995 174.900 -0.012 0.000 1.131 11 G CA 0.285 45.382 45.100 -0.006 0.000 0.785 11 G HN 0.491 nan 8.290 nan 0.000 0.539 12 L N -1.817 119.389 121.223 -0.028 0.000 2.333 12 L HA 0.800 5.140 4.340 0.000 0.000 0.263 12 L C -0.627 176.222 176.870 -0.035 0.000 1.014 12 L CA -1.231 53.593 54.840 -0.028 0.000 0.820 12 L CB 1.853 43.889 42.059 -0.038 0.000 1.352 12 L HN -0.107 nan 8.230 nan 0.000 0.421 13 E N -0.244 119.947 120.200 -0.016 0.000 2.370 13 E HA 0.408 4.758 4.350 0.000 0.000 0.259 13 E C -1.274 175.310 176.600 -0.027 0.000 0.947 13 E CA -1.193 55.203 56.400 -0.006 0.000 0.809 13 E CB 2.008 31.749 29.700 0.068 0.000 1.300 13 E HN 0.435 nan 8.360 nan 0.000 0.419 14 K N -0.243 120.141 120.400 -0.027 0.000 2.336 14 K HA 0.102 4.422 4.320 0.000 0.000 0.262 14 K C 0.793 177.364 176.600 -0.049 0.000 0.992 14 K CA 1.144 57.409 56.287 -0.036 0.000 0.927 14 K CB 0.109 32.593 32.500 -0.027 0.000 0.956 14 K HN 0.690 nan 8.250 nan 0.000 0.495 15 G N 0.890 109.664 108.800 -0.043 0.000 2.196 15 G HA2 -0.306 3.654 3.960 0.000 0.000 0.268 15 G HA3 -0.306 3.654 3.960 0.000 0.000 0.268 15 G C 0.157 175.036 174.900 -0.034 0.000 0.975 15 G CA 0.736 45.810 45.100 -0.043 0.000 0.648 15 G HN 0.637 nan 8.290 nan 0.000 0.538 16 S N -0.124 115.558 115.700 -0.030 0.000 2.548 16 S HA 0.604 5.074 4.470 0.000 0.000 0.277 16 S C 0.615 175.201 174.600 -0.024 0.000 1.315 16 S CA -0.587 57.599 58.200 -0.023 0.000 1.050 16 S CB 0.348 63.536 63.200 -0.019 0.000 0.918 16 S HN 0.441 nan 8.310 nan 0.000 0.497 17 L N 6.458 127.669 121.223 -0.020 0.000 2.265 17 L HA 0.558 4.898 4.340 0.000 0.000 0.288 17 L C 0.160 177.017 176.870 -0.022 0.000 1.058 17 L CA -0.369 54.459 54.840 -0.020 0.000 0.809 17 L CB 0.456 42.506 42.059 -0.015 0.000 1.179 17 L HN 0.603 nan 8.230 nan 0.000 0.429 18 I N -0.721 119.833 120.570 -0.028 0.000 3.108 18 I HA 0.682 4.852 4.170 0.000 0.000 0.312 18 I C 0.011 176.109 176.117 -0.032 0.000 1.095 18 I CA -0.749 60.532 61.300 -0.032 0.000 1.000 18 I CB 2.338 40.310 38.000 -0.046 0.000 1.229 18 I HN 0.453 nan 8.210 nan 0.000 0.454 19 T N -0.305 114.229 114.554 -0.033 0.000 2.845 19 T HA 0.277 4.627 4.350 0.000 0.000 0.288 19 T C -0.164 174.511 174.700 -0.041 0.000 0.980 19 T CA -0.612 61.470 62.100 -0.030 0.000 1.071 19 T CB 1.114 69.969 68.868 -0.022 0.000 0.941 19 T HN 0.785 nan 8.240 nan 0.000 0.487 20 C N 4.475 123.752 119.300 -0.038 0.000 2.145 20 C HA 0.652 5.112 4.460 0.000 0.000 0.374 20 C C 1.189 176.155 174.990 -0.040 0.000 1.035 20 C CA -0.839 58.153 59.018 -0.044 0.000 1.431 20 C CB -2.610 25.107 27.740 -0.039 0.000 1.789 20 C HN 1.022 nan 8.230 nan 0.000 0.483 21 A N 5.999 128.791 122.820 -0.047 0.000 2.899 21 A HA 0.504 4.824 4.320 0.000 0.000 0.287 21 A C 0.268 177.830 177.584 -0.037 0.000 1.715 21 A CA 0.449 52.463 52.037 -0.038 0.000 1.393 21 A CB -0.419 18.556 19.000 -0.042 0.000 1.070 21 A HN 1.045 nan 8.150 nan 0.000 0.587 22 D N 0.045 120.428 120.400 -0.028 0.000 3.024 22 D HA -0.010 4.630 4.640 0.000 0.000 0.354 22 D C -0.744 175.545 176.300 -0.019 0.000 1.431 22 D CA -0.203 53.783 54.000 -0.025 0.000 0.842 22 D CB -0.244 40.537 40.800 -0.032 0.000 1.437 22 D HN 0.181 nan 8.370 nan 0.000 0.507 23 N N -0.801 117.889 118.700 -0.017 0.000 2.535 23 N HA 0.098 4.838 4.740 0.000 0.000 0.294 23 N C 0.435 175.937 175.510 -0.014 0.000 1.408 23 N CA 0.062 53.105 53.050 -0.013 0.000 0.927 23 N CB 0.089 38.570 38.487 -0.010 0.000 1.276 23 N HN 0.473 nan 8.380 nan 0.000 0.505 24 T N -4.588 109.956 114.554 -0.017 0.000 3.081 24 T HA 0.278 4.628 4.350 0.000 0.000 0.255 24 T C 1.447 176.139 174.700 -0.014 0.000 1.113 24 T CA 0.714 62.803 62.100 -0.017 0.000 1.082 24 T CB -0.032 68.824 68.868 -0.021 0.000 0.939 24 T HN 0.399 nan 8.240 nan 0.000 0.506 25 G N 1.086 109.878 108.800 -0.014 0.000 2.194 25 G HA2 -0.007 3.954 3.960 0.000 0.000 0.236 25 G HA3 -0.007 3.954 3.960 0.000 0.000 0.236 25 G C 0.220 175.112 174.900 -0.013 0.000 0.987 25 G CA -0.249 44.844 45.100 -0.012 0.000 0.635 25 G HN 1.136 nan 8.290 nan 0.000 0.520 26 A N -0.082 122.729 122.820 -0.017 0.000 2.289 26 A HA 0.833 5.153 4.320 0.000 0.000 0.298 26 A C 1.030 178.602 177.584 -0.019 0.000 1.208 26 A CA 0.478 52.504 52.037 -0.019 0.000 0.845 26 A CB 0.584 19.570 19.000 -0.023 0.000 1.125 26 A HN 0.384 nan 8.150 nan 0.000 0.517 27 R N 1.243 121.733 120.500 -0.017 0.000 2.072 27 R HA 0.190 4.530 4.340 0.000 0.000 0.214 27 R C 0.560 176.849 176.300 -0.019 0.000 1.168 27 R CA 0.766 56.856 56.100 -0.016 0.000 1.020 27 R CB 0.050 30.342 30.300 -0.013 0.000 0.914 27 R HN 0.801 nan 8.270 nan 0.000 0.449 28 E N 0.790 120.979 120.200 -0.018 0.000 2.179 28 E HA 0.406 4.756 4.350 0.000 0.000 0.275 28 E C -1.161 175.425 176.600 -0.023 0.000 0.945 28 E CA -0.361 56.027 56.400 -0.019 0.000 0.792 28 E CB 0.948 30.638 29.700 -0.016 0.000 1.125 28 E HN 0.015 nan 8.360 nan 0.000 0.397 29 L N 3.631 124.838 121.223 -0.027 0.000 2.381 29 L HA 0.502 4.842 4.340 0.000 0.000 0.268 29 L C -0.424 176.429 176.870 -0.029 0.000 0.997 29 L CA -0.904 53.918 54.840 -0.030 0.000 0.818 29 L CB 2.030 44.066 42.059 -0.039 0.000 1.310 29 L HN 0.417 nan 8.230 nan 0.000 0.416 30 K N 2.223 122.606 120.400 -0.027 0.000 2.367 30 K HA 0.427 4.747 4.320 0.000 0.000 0.263 30 K C -0.955 175.628 176.600 -0.028 0.000 1.000 30 K CA -0.631 55.641 56.287 -0.026 0.000 0.891 30 K CB 1.629 34.116 32.500 -0.022 0.000 1.117 30 K HN 0.352 nan 8.250 nan 0.000 0.443 31 V N 6.551 126.446 119.914 -0.032 0.000 2.540 31 V HA -0.027 4.093 4.120 0.000 0.000 0.297 31 V C 1.266 177.345 176.094 -0.024 0.000 1.024 31 V CA 0.671 62.952 62.300 -0.032 0.000 1.105 31 V CB 0.491 32.290 31.823 -0.040 0.000 0.938 31 V HN 0.836 nan 8.190 nan 0.000 0.482 32 I N 2.027 122.588 120.570 -0.015 0.000 4.124 32 I HA 0.159 4.329 4.170 0.000 0.000 0.311 32 I C 0.806 176.928 176.117 0.008 0.000 1.259 32 I CA 0.570 61.867 61.300 -0.006 0.000 1.315 32 I CB 0.855 38.854 38.000 -0.002 0.000 1.223 32 I HN 0.648 nan 8.210 nan 0.000 0.441 33 S N -0.454 115.255 115.700 0.016 0.000 2.625 33 S HA 0.542 5.012 4.470 0.000 0.000 0.271 33 S C -0.907 173.719 174.600 0.043 0.000 1.161 33 S CA -0.459 57.766 58.200 0.041 0.000 0.820 33 S CB 3.026 66.259 63.200 0.056 0.000 1.137 33 S HN -0.207 nan 8.310 nan 0.000 0.470 34 V N 2.364 122.324 119.914 0.076 0.000 2.340 34 V HA 0.306 4.426 4.120 0.000 0.000 0.277 34 V C -0.434 175.759 176.094 0.166 0.000 1.017 34 V CA -0.626 61.721 62.300 0.077 0.000 0.820 34 V CB 0.590 32.390 31.823 -0.039 0.000 1.028 34 V HN 0.981 nan 8.190 nan 0.000 0.436 35 H N 4.017 123.128 119.070 0.068 0.000 3.232 35 H HA 0.241 4.797 4.556 0.000 0.000 0.276 35 H C 1.236 176.627 175.328 0.105 0.000 0.882 35 H CA 2.190 58.286 56.048 0.080 0.000 1.415 35 H CB 0.259 30.067 29.762 0.077 0.000 1.405 35 H HN 1.155 nan 8.280 nan 0.000 0.543 36 G N 4.228 112.973 108.800 -0.092 0.000 2.324 36 G HA2 -0.272 3.688 3.960 0.000 0.000 0.292 36 G HA3 -0.272 3.688 3.960 0.000 0.000 0.292 36 G C -0.840 174.137 174.900 0.128 0.000 1.079 36 G CA 0.288 45.381 45.100 -0.012 0.000 1.026 36 G HN 0.805 nan 8.290 nan 0.000 0.506 37 Y N 0.096 120.383 120.300 -0.021 0.000 2.362 37 Y HA 0.623 5.173 4.550 0.000 0.000 0.326 37 Y C -0.572 175.324 175.900 -0.006 0.000 1.083 37 Y CA -0.722 57.378 58.100 -0.000 0.000 1.073 37 Y CB 2.024 40.495 38.460 0.018 0.000 1.211 37 Y HN 0.484 nan 8.280 nan 0.000 0.433 38 S N 4.488 119.800 115.700 -0.646 0.000 2.659 38 S HA 0.677 5.147 4.470 0.000 0.000 0.312 38 S C 0.212 174.356 174.600 -0.760 0.000 1.114 38 S CA 0.084 57.989 58.200 -0.492 0.000 1.063 38 S CB 0.401 63.452 63.200 -0.249 0.000 0.996 38 S HN 1.115 nan 8.310 nan 0.000 0.478 39 G N 2.068 110.497 108.800 -0.619 0.000 2.873 39 G HA2 0.504 4.464 3.960 0.000 0.000 0.170 39 G HA3 0.504 4.464 3.960 0.000 0.000 0.170 39 G C -0.108 174.697 174.900 -0.158 0.000 1.608 39 G CA 0.023 44.900 45.100 -0.371 0.000 1.084 39 G HN 0.770 nan 8.290 nan 0.000 0.563 40 T N -1.305 113.221 114.554 -0.046 0.000 2.889 40 T HA 0.376 4.726 4.350 0.000 0.000 0.315 40 T C -0.720 173.984 174.700 0.006 0.000 1.291 40 T CA -0.658 61.427 62.100 -0.025 0.000 1.028 40 T CB 1.386 70.246 68.868 -0.015 0.000 1.235 40 T HN 0.574 nan 8.240 nan 0.000 0.491 41 K N 2.896 123.298 120.400 0.002 0.000 2.548 41 K HA -0.111 4.209 4.320 0.000 0.000 0.277 41 K C -0.268 176.348 176.600 0.026 0.000 1.001 41 K CA 0.783 57.078 56.287 0.014 0.000 1.102 41 K CB -0.148 32.356 32.500 0.007 0.000 0.848 41 K HN 0.726 nan 8.250 nan 0.000 0.487 42 N N 1.858 120.584 118.700 0.043 0.000 2.726 42 N HA -0.198 4.542 4.740 0.000 0.000 0.253 42 N C -1.202 174.348 175.510 0.066 0.000 1.059 42 N CA 0.947 54.031 53.050 0.057 0.000 0.701 42 N CB -0.839 37.667 38.487 0.032 0.000 0.899 42 N HN 0.697 nan 8.380 nan 0.000 0.548 43 R N 0.668 121.238 120.500 0.118 0.000 2.584 43 R HA 0.255 4.595 4.340 0.000 0.000 0.276 43 R C -1.343 175.123 176.300 0.277 0.000 1.046 43 R CA -0.638 55.544 56.100 0.135 0.000 0.906 43 R CB 0.839 31.202 30.300 0.105 0.000 1.215 43 R HN 0.143 nan 8.270 nan 0.000 0.449 44 H N 4.267 123.372 119.070 0.059 0.000 3.015 44 H HA 0.141 4.697 4.556 -0.000 0.000 0.268 44 H C -1.923 173.443 175.328 0.063 0.000 1.113 44 H CA -1.999 54.078 56.048 0.048 0.000 1.479 44 H CB 0.304 30.078 29.762 0.021 0.000 1.493 44 H HN 0.263 nan 8.280 nan 0.000 0.486 45 P HA -0.056 nan 4.420 nan 0.000 0.257 45 P C -0.279 176.945 177.300 -0.126 0.000 1.189 45 P CA 0.007 63.205 63.100 0.162 0.000 0.780 45 P CB 0.152 31.982 31.700 0.217 0.000 0.772 46 K N 2.392 122.599 120.400 -0.322 0.000 2.339 46 K HA 0.598 4.918 4.320 0.000 0.000 0.286 46 K C -0.124 176.258 176.600 -0.363 0.000 1.050 46 K CA -0.808 55.312 56.287 -0.278 0.000 0.956 46 K CB 0.794 33.193 32.500 -0.169 0.000 0.990 46 K HN 0.311 nan 8.250 nan 0.000 0.475 47 A N 2.912 125.614 122.820 -0.196 0.000 2.317 47 A HA 0.734 5.054 4.320 0.000 0.000 0.327 47 A C -0.117 177.405 177.584 -0.103 0.000 1.178 47 A CA -0.350 51.596 52.037 -0.152 0.000 0.817 47 A CB 1.414 20.351 19.000 -0.106 0.000 1.189 47 A HN 0.885 nan 8.150 nan 0.000 0.489 48 G N 0.098 108.846 108.800 -0.086 0.000 2.733 48 G HA2 0.532 4.492 3.960 0.000 0.000 0.288 48 G HA3 0.532 4.492 3.960 0.000 0.000 0.288 48 G C -0.842 174.024 174.900 -0.056 0.000 1.373 48 G CA -0.882 44.183 45.100 -0.058 0.000 0.895 48 G HN 1.005 nan 8.290 nan 0.000 0.479 49 L N 0.768 121.959 121.223 -0.054 0.000 2.513 49 L HA 0.408 4.748 4.340 0.000 0.000 0.272 49 L C 1.231 178.083 176.870 -0.029 0.000 1.187 49 L CA 1.508 56.303 54.840 -0.075 0.000 0.895 49 L CB 0.238 42.246 42.059 -0.085 0.000 1.147 49 L HN 1.510 nan 8.230 nan 0.000 0.483 50 G N 2.923 111.705 108.800 -0.031 0.000 2.164 50 G HA2 -0.197 3.763 3.960 0.000 0.000 0.212 50 G HA3 -0.197 3.763 3.960 0.000 0.000 0.212 50 G C -0.392 174.565 174.900 0.095 0.000 1.031 50 G CA -0.122 45.013 45.100 0.058 0.000 0.730 50 G HN 0.686 nan 8.290 nan 0.000 0.501 51 D N -0.233 120.176 120.400 0.015 0.000 2.481 51 D HA 0.400 5.040 4.640 0.000 0.000 0.244 51 D C -0.081 176.206 176.300 -0.021 0.000 1.057 51 D CA -0.508 53.515 54.000 0.039 0.000 0.848 51 D CB 1.525 42.324 40.800 -0.002 0.000 1.388 51 D HN 0.173 nan 8.370 nan 0.000 0.475 52 K N 3.190 123.624 120.400 0.057 0.000 2.250 52 K HA 0.324 4.644 4.320 0.000 0.000 0.280 52 K C -0.012 176.600 176.600 0.021 0.000 1.098 52 K CA -0.429 55.841 56.287 -0.029 0.000 0.916 52 K CB 0.118 32.618 32.500 0.000 0.000 1.209 52 K HN 0.459 nan 8.250 nan 0.000 0.461 53 I N 0.280 120.829 120.570 -0.034 0.000 2.498 53 I HA 0.389 4.559 4.170 0.000 0.000 0.301 53 I C -0.179 175.934 176.117 -0.006 0.000 0.984 53 I CA -0.694 60.602 61.300 -0.007 0.000 1.204 53 I CB 1.964 39.939 38.000 -0.042 0.000 1.362 53 I HN 0.213 nan 8.210 nan 0.000 0.471 54 T N 4.394 118.960 114.554 0.020 0.000 2.889 54 T HA 0.493 4.843 4.350 0.000 0.000 0.291 54 T C -0.403 174.293 174.700 -0.007 0.000 0.995 54 T CA -0.222 61.888 62.100 0.016 0.000 1.092 54 T CB 1.522 70.411 68.868 0.036 0.000 0.954 54 T HN 0.492 nan 8.240 nan 0.000 0.506 55 V N 1.925 121.830 119.914 -0.015 0.000 3.114 55 V HA 0.764 4.884 4.120 0.000 0.000 0.308 55 V C -0.836 175.246 176.094 -0.019 0.000 1.168 55 V CA -0.630 61.656 62.300 -0.023 0.000 1.015 55 V CB 2.731 34.532 31.823 -0.038 0.000 1.050 55 V HN 0.855 nan 8.190 nan 0.000 0.433 56 S N 2.554 118.242 115.700 -0.020 0.000 2.503 56 S HA 0.671 5.141 4.470 0.000 0.000 0.301 56 S C -0.961 173.628 174.600 -0.019 0.000 1.087 56 S CA -0.535 57.655 58.200 -0.017 0.000 1.042 56 S CB 1.663 64.855 63.200 -0.014 0.000 1.043 56 S HN 0.714 nan 8.310 nan 0.000 0.489 57 V N 5.976 125.880 119.914 -0.017 0.000 2.387 57 V HA 0.179 4.299 4.120 0.000 0.000 0.260 57 V C 1.276 177.361 176.094 -0.015 0.000 1.054 57 V CA 0.019 62.309 62.300 -0.017 0.000 0.967 57 V CB -0.076 31.737 31.823 -0.016 0.000 1.036 57 V HN 1.053 nan 8.190 nan 0.000 0.481 58 T N 3.605 118.149 114.554 -0.016 0.000 2.684 58 T HA 0.037 4.387 4.350 0.000 0.000 0.253 58 T C 0.741 175.434 174.700 -0.012 0.000 1.057 58 T CA 0.884 62.975 62.100 -0.014 0.000 1.162 58 T CB 0.083 68.942 68.868 -0.015 0.000 0.868 58 T HN 0.523 nan 8.240 nan 0.000 0.409 59 K N 0.795 121.187 120.400 -0.013 0.000 2.207 59 K HA 0.624 4.944 4.320 0.000 0.000 0.255 59 K C -0.111 176.482 176.600 -0.012 0.000 0.941 59 K CA -0.565 55.716 56.287 -0.011 0.000 0.825 59 K CB 2.086 34.580 32.500 -0.010 0.000 1.119 59 K HN 0.454 nan 8.250 nan 0.000 0.430 60 G N 0.208 109.002 108.800 -0.010 0.000 2.323 60 G HA2 0.070 4.030 3.960 0.000 0.000 0.291 60 G HA3 0.070 4.030 3.960 0.000 0.000 0.291 60 G C -0.941 173.953 174.900 -0.008 0.000 1.278 60 G CA -0.797 44.297 45.100 -0.010 0.000 0.860 60 G HN 0.537 nan 8.290 nan 0.000 0.504 61 T N -0.658 113.891 114.554 -0.008 0.000 2.918 61 T HA 0.475 4.825 4.350 0.000 0.000 0.302 61 T C -1.291 173.405 174.700 -0.007 0.000 1.045 61 T CA -0.568 61.528 62.100 -0.007 0.000 1.114 61 T CB 1.612 70.476 68.868 -0.007 0.000 0.965 61 T HN 0.161 nan 8.240 nan 0.000 0.540 62 P HA -0.150 nan 4.420 nan 0.000 0.217 62 P C 1.516 178.812 177.300 -0.005 0.000 1.148 62 P CA 1.073 64.169 63.100 -0.005 0.000 0.834 62 P CB 0.114 31.811 31.700 -0.004 0.000 0.783 63 E N -1.666 118.531 120.200 -0.005 0.000 2.112 63 E HA -0.042 4.308 4.350 0.000 0.000 0.190 63 E C 1.898 178.494 176.600 -0.006 0.000 0.979 63 E CA 1.006 57.402 56.400 -0.005 0.000 0.814 63 E CB -0.478 29.218 29.700 -0.005 0.000 0.762 63 E HN 0.283 nan 8.360 nan 0.000 0.460 64 M N 0.452 120.048 119.600 -0.008 0.000 2.236 64 M HA 0.011 4.491 4.480 0.000 0.000 0.266 64 M C 0.954 177.249 176.300 -0.010 0.000 1.070 64 M CA 0.580 55.875 55.300 -0.009 0.000 1.137 64 M CB -0.420 32.173 32.600 -0.011 0.000 1.378 64 M HN -0.102 nan 8.290 nan 0.000 0.426 65 R N 0.756 121.250 120.500 -0.009 0.000 2.758 65 R HA -0.034 4.306 4.340 0.000 0.000 0.263 65 R C 0.454 176.749 176.300 -0.008 0.000 1.010 65 R CA 0.263 56.357 56.100 -0.009 0.000 1.114 65 R CB 0.183 30.479 30.300 -0.008 0.000 0.985 65 R HN 0.289 nan 8.270 nan 0.000 0.439 66 R N -0.238 120.257 120.500 -0.008 0.000 3.989 66 R HA -0.220 4.120 4.340 0.000 0.000 0.377 66 R C -0.569 175.727 176.300 -0.007 0.000 1.158 66 R CA 1.046 57.142 56.100 -0.007 0.000 1.035 66 R CB -1.101 29.196 30.300 -0.006 0.000 1.557 66 R HN 0.678 nan 8.270 nan 0.000 0.551 67 Q N 0.666 120.461 119.800 -0.008 0.000 2.256 67 Q HA 0.370 4.710 4.340 0.000 0.000 0.254 67 Q C -0.280 175.715 176.000 -0.009 0.000 0.916 67 Q CA -0.399 55.399 55.803 -0.008 0.000 0.932 67 Q CB 2.206 30.938 28.738 -0.009 0.000 1.207 67 Q HN -0.071 nan 8.270 nan 0.000 0.426 68 V N 5.587 125.497 119.914 -0.006 0.000 2.353 68 V HA 0.316 4.436 4.120 0.000 0.000 0.264 68 V C -0.133 175.958 176.094 -0.005 0.000 1.049 68 V CA -0.072 62.225 62.300 -0.004 0.000 0.896 68 V CB -0.015 31.809 31.823 0.001 0.000 1.025 68 V HN 0.560 nan 8.190 nan 0.000 0.475 69 L N 3.689 124.906 121.223 -0.011 0.000 2.350 69 L HA 0.637 4.977 4.340 0.000 0.000 0.260 69 L C 0.043 176.900 176.870 -0.021 0.000 1.015 69 L CA -0.812 54.019 54.840 -0.015 0.000 0.821 69 L CB 2.468 44.514 42.059 -0.021 0.000 1.370 69 L HN 0.426 nan 8.230 nan 0.000 0.416 70 E N 0.349 120.533 120.200 -0.027 0.000 2.314 70 E HA 0.745 5.095 4.350 0.000 0.000 0.262 70 E C -0.730 175.825 176.600 -0.075 0.000 1.093 70 E CA -0.422 55.952 56.400 -0.042 0.000 0.908 70 E CB 1.803 31.477 29.700 -0.043 0.000 1.091 70 E HN 0.638 nan 8.360 nan 0.000 0.425 71 A N 0.718 123.471 122.820 -0.111 0.000 2.586 71 A HA 0.555 4.875 4.320 0.000 0.000 0.290 71 A C -1.635 175.796 177.584 -0.255 0.000 1.086 71 A CA -0.660 51.281 52.037 -0.161 0.000 0.665 71 A CB 1.315 20.241 19.000 -0.124 0.000 1.279 71 A HN 0.277 nan 8.150 nan 0.000 0.423 72 V N 0.692 120.402 119.914 -0.340 0.000 2.487 72 V HA 0.432 4.552 4.120 0.000 0.000 0.298 72 V C -0.141 175.766 176.094 -0.311 0.000 1.028 72 V CA -0.730 61.273 62.300 -0.495 0.000 0.860 72 V CB 1.561 32.852 31.823 -0.886 0.000 0.991 72 V HN 0.721 nan 8.190 nan 0.000 0.427 73 V N 5.881 125.652 119.914 -0.239 0.000 2.450 73 V HA 0.048 4.168 4.120 0.000 0.000 0.281 73 V C 1.050 177.020 176.094 -0.206 0.000 1.019 73 V CA 0.458 62.647 62.300 -0.184 0.000 1.062 73 V CB 1.004 32.745 31.823 -0.137 0.000 0.979 73 V HN 0.774 nan 8.190 nan 0.000 0.477 74 V N 5.408 125.190 119.914 -0.220 0.000 2.672 74 V HA 0.173 4.293 4.120 0.000 0.000 0.242 74 V C 1.010 176.857 176.094 -0.411 0.000 1.059 74 V CA 1.060 63.210 62.300 -0.249 0.000 1.081 74 V CB -0.147 31.557 31.823 -0.198 0.000 0.752 74 V HN 0.789 nan 8.190 nan 0.000 0.472 75 R N 0.360 120.601 120.500 -0.432 0.000 2.854 75 R HA 0.719 5.059 4.340 0.000 0.000 0.271 75 R C -1.117 174.966 176.300 -0.362 0.000 0.994 75 R CA -0.579 55.097 56.100 -0.708 0.000 0.945 75 R CB 2.054 32.030 30.300 -0.541 0.000 1.194 75 R HN 0.480 nan 8.270 nan 0.000 0.476 76 Q N -0.010 119.633 119.800 -0.262 0.000 2.522 76 Q HA 0.380 4.721 4.340 0.000 0.000 0.285 76 Q C -0.440 175.627 176.000 0.111 0.000 0.982 76 Q CA -0.994 54.782 55.803 -0.045 0.000 0.805 76 Q CB 1.889 30.599 28.738 -0.048 0.000 1.457 76 Q HN 0.432 nan 8.270 nan 0.000 0.394 77 R N 0.215 120.766 120.500 0.085 0.000 2.093 77 R HA 0.067 4.407 4.340 0.000 0.000 0.224 77 R C 0.097 176.451 176.300 0.090 0.000 1.101 77 R CA 0.646 56.807 56.100 0.102 0.000 0.979 77 R CB 0.131 30.467 30.300 0.060 0.000 0.877 77 R HN 0.476 nan 8.270 nan 0.000 0.441 78 K N 2.011 122.450 120.400 0.065 0.000 2.379 78 K HA 0.091 4.411 4.320 0.000 0.000 0.284 78 K C -2.463 174.180 176.600 0.072 0.000 1.044 78 K CA -1.889 54.429 56.287 0.052 0.000 0.974 78 K CB 0.752 33.271 32.500 0.032 0.000 0.962 78 K HN -0.211 nan 8.250 nan 0.000 0.474 79 P HA -0.037 nan 4.420 nan 0.000 0.267 79 P C -0.552 176.786 177.300 0.063 0.000 1.201 79 P CA 0.195 63.331 63.100 0.060 0.000 0.775 79 P CB 0.307 32.026 31.700 0.032 0.000 0.854 80 I N -1.164 119.450 120.570 0.074 0.000 3.170 80 I HA 0.720 4.890 4.170 0.000 0.000 0.312 80 I C -0.509 175.638 176.117 0.049 0.000 1.085 80 I CA -1.503 59.837 61.300 0.067 0.000 0.999 80 I CB 2.594 40.649 38.000 0.091 0.000 1.233 80 I HN 0.106 nan 8.210 nan 0.000 0.467 81 R N 2.148 122.674 120.500 0.042 0.000 2.534 81 R HA 0.566 4.906 4.340 0.000 0.000 0.301 81 R C -1.147 175.172 176.300 0.031 0.000 0.961 81 R CA -0.718 55.401 56.100 0.031 0.000 0.871 81 R CB 1.767 32.082 30.300 0.024 0.000 1.170 81 R HN 0.765 nan 8.270 nan 0.000 0.446 82 R N 4.055 124.570 120.500 0.026 0.000 2.598 82 R HA 0.269 4.609 4.340 0.000 0.000 0.279 82 R C -1.824 174.487 176.300 0.018 0.000 0.984 82 R CA -2.024 54.091 56.100 0.025 0.000 0.999 82 R CB 1.230 31.544 30.300 0.024 0.000 1.114 82 R HN 0.437 nan 8.270 nan 0.000 0.493 83 P HA -0.258 nan 4.420 nan 0.000 0.221 83 P C 0.140 177.446 177.300 0.011 0.000 1.151 83 P CA 1.563 64.671 63.100 0.014 0.000 0.843 83 P CB 0.084 31.792 31.700 0.013 0.000 0.778 84 D N -3.045 117.361 120.400 0.010 0.000 2.427 84 D HA 0.122 4.762 4.640 0.000 0.000 0.224 84 D C 1.393 177.696 176.300 0.006 0.000 1.157 84 D CA 0.310 54.314 54.000 0.007 0.000 0.828 84 D CB -0.509 40.294 40.800 0.005 0.000 0.974 84 D HN 0.215 nan 8.370 nan 0.000 0.498 85 G N 0.919 109.724 108.800 0.008 0.000 2.480 85 G HA2 -0.345 3.615 3.960 0.000 0.000 0.246 85 G HA3 -0.345 3.615 3.960 0.000 0.000 0.246 85 G C 0.696 175.600 174.900 0.006 0.000 1.073 85 G CA 0.672 45.777 45.100 0.008 0.000 0.643 85 G HN 0.469 nan 8.290 nan 0.000 0.525 86 T N 3.731 118.287 114.554 0.004 0.000 2.933 86 T HA 0.382 4.732 4.350 0.000 0.000 0.306 86 T C 0.858 175.559 174.700 0.002 0.000 1.045 86 T CA 0.273 62.373 62.100 -0.000 0.000 1.143 86 T CB 0.648 69.513 68.868 -0.004 0.000 1.003 86 T HN 0.424 nan 8.240 nan 0.000 0.540 87 R N 1.643 122.141 120.500 -0.002 0.000 2.573 87 R HA 0.731 5.071 4.340 0.000 0.000 0.272 87 R C -0.711 175.580 176.300 -0.015 0.000 1.009 87 R CA -0.718 55.383 56.100 0.001 0.000 1.059 87 R CB 1.075 31.376 30.300 0.001 0.000 1.112 87 R HN 0.416 nan 8.270 nan 0.000 0.517 88 V N 1.269 121.179 119.914 -0.007 0.000 2.851 88 V HA 0.452 4.572 4.120 0.000 0.000 0.307 88 V C -0.508 175.566 176.094 -0.034 0.000 1.129 88 V CA -1.006 61.260 62.300 -0.057 0.000 0.932 88 V CB 2.238 34.036 31.823 -0.042 0.000 1.024 88 V HN 0.798 nan 8.190 nan 0.000 0.426 89 K N 2.460 122.771 120.400 -0.149 0.000 2.482 89 K HA 0.820 5.140 4.320 0.000 0.000 0.257 89 K C -1.891 174.554 176.600 -0.259 0.000 0.969 89 K CA -0.745 55.519 56.287 -0.037 0.000 0.842 89 K CB 2.554 35.059 32.500 0.007 0.000 1.359 89 K HN 0.304 nan 8.250 nan 0.000 0.441 90 F N 0.773 120.721 119.950 -0.004 0.000 2.507 90 F HA 0.280 4.807 4.527 0.000 0.000 0.327 90 F C 1.632 177.429 175.800 -0.005 0.000 1.068 90 F CA -0.989 57.008 58.000 -0.005 0.000 0.965 90 F CB 1.778 40.774 39.000 -0.007 0.000 1.192 90 F HN 0.764 nan 8.300 nan 0.000 0.476 91 E N 0.706 120.992 120.200 0.142 0.000 2.396 91 E HA -0.155 4.195 4.350 0.000 0.000 0.200 91 E C -0.622 176.030 176.600 0.087 0.000 1.023 91 E CA 1.098 57.547 56.400 0.081 0.000 0.857 91 E CB -0.074 29.661 29.700 0.058 0.000 0.775 91 E HN 0.731 nan 8.360 nan 0.000 0.525 92 D N -0.665 119.811 120.400 0.127 0.000 2.720 92 D HA -0.018 4.622 4.640 0.000 0.000 0.239 92 D C -1.162 175.171 176.300 0.056 0.000 1.218 92 D CA -0.729 53.315 54.000 0.073 0.000 0.748 92 D CB -0.189 40.637 40.800 0.044 0.000 1.387 92 D HN -0.043 nan 8.370 nan 0.000 0.438 93 N N 0.298 119.005 118.700 0.012 0.000 2.419 93 N HA 0.557 5.297 4.740 0.000 0.000 0.264 93 N C -0.691 174.784 175.510 -0.058 0.000 1.031 93 N CA -0.494 52.534 53.050 -0.036 0.000 0.951 93 N CB 1.996 40.465 38.487 -0.030 0.000 1.101 93 N HN 0.627 nan 8.380 nan 0.000 0.488 94 A N 1.117 123.876 122.820 -0.102 0.000 2.566 94 A HA 0.909 5.229 4.320 0.000 0.000 0.292 94 A C -1.369 176.139 177.584 -0.126 0.000 1.112 94 A CA -0.738 51.242 52.037 -0.095 0.000 0.707 94 A CB 1.798 20.752 19.000 -0.077 0.000 1.302 94 A HN 0.866 nan 8.150 nan 0.000 0.409 95 A N -0.302 122.452 122.820 -0.109 0.000 2.556 95 A HA 0.735 5.055 4.320 0.000 0.000 0.294 95 A C -1.442 176.073 177.584 -0.114 0.000 1.091 95 A CA -0.478 51.482 52.037 -0.128 0.000 0.704 95 A CB 1.472 20.398 19.000 -0.123 0.000 1.300 95 A HN 1.396 nan 8.150 nan 0.000 0.406 96 V N 2.588 122.419 119.914 -0.138 0.000 2.384 96 V HA 0.292 4.412 4.120 0.000 0.000 0.287 96 V C -0.047 175.972 176.094 -0.126 0.000 1.020 96 V CA -0.289 61.939 62.300 -0.120 0.000 0.850 96 V CB 1.201 32.948 31.823 -0.127 0.000 0.987 96 V HN 0.703 nan 8.190 nan 0.000 0.436 97 I N 5.561 126.076 120.570 -0.091 0.000 2.618 97 I HA 0.151 4.321 4.170 0.000 0.000 0.284 97 I C 0.183 176.250 176.117 -0.084 0.000 1.146 97 I CA 0.582 61.832 61.300 -0.083 0.000 1.425 97 I CB 0.786 38.752 38.000 -0.055 0.000 1.383 97 I HN 0.310 nan 8.210 nan 0.000 0.562 98 V N 5.775 125.632 119.914 -0.094 0.000 3.103 98 V HA 0.401 4.521 4.120 0.000 0.000 0.318 98 V C -0.397 175.672 176.094 -0.042 0.000 1.114 98 V CA -0.436 61.819 62.300 -0.075 0.000 1.020 98 V CB 2.312 34.062 31.823 -0.123 0.000 1.085 98 V HN 0.950 nan 8.190 nan 0.000 0.446 99 D N 0.376 120.766 120.400 -0.017 0.000 2.589 99 D HA 0.188 4.828 4.640 0.000 0.000 0.268 99 D C 0.934 177.234 176.300 0.001 0.000 1.182 99 D CA 0.011 54.007 54.000 -0.008 0.000 1.087 99 D CB 0.549 41.347 40.800 -0.002 0.000 1.186 99 D HN 0.584 nan 8.370 nan 0.000 0.620 100 E N -0.600 119.603 120.200 0.005 0.000 2.058 100 E HA -0.218 4.132 4.350 0.000 0.000 0.194 100 E C 0.820 177.428 176.600 0.013 0.000 0.997 100 E CA 1.127 57.533 56.400 0.009 0.000 0.801 100 E CB -0.087 29.619 29.700 0.011 0.000 0.746 100 E HN 0.331 nan 8.360 nan 0.000 0.450 101 N N 0.946 119.656 118.700 0.016 0.000 2.362 101 N HA -0.018 4.722 4.740 0.000 0.000 0.204 101 N C -0.725 174.807 175.510 0.036 0.000 1.166 101 N CA 0.372 53.434 53.050 0.019 0.000 0.831 101 N CB 0.444 38.940 38.487 0.015 0.000 1.008 101 N HN 0.250 nan 8.380 nan 0.000 0.472 102 E N 0.714 120.944 120.200 0.049 0.000 2.416 102 E HA -0.149 4.201 4.350 0.000 0.000 0.249 102 E C -1.220 175.443 176.600 0.105 0.000 1.124 102 E CA 0.572 57.037 56.400 0.107 0.000 0.732 102 E CB -0.895 28.929 29.700 0.207 0.000 1.286 102 E HN 0.346 nan 8.360 nan 0.000 0.394 103 D N 0.623 121.053 120.400 0.049 0.000 2.498 103 D HA 0.253 4.893 4.640 0.000 0.000 0.247 103 D C -2.285 174.021 176.300 0.010 0.000 1.070 103 D CA -1.694 52.328 54.000 0.036 0.000 0.842 103 D CB 1.439 42.254 40.800 0.024 0.000 1.361 103 D HN -0.126 nan 8.370 nan 0.000 0.484 104 P HA -0.031 nan 4.420 nan 0.000 0.265 104 P C 0.501 177.792 177.300 -0.015 0.000 1.187 104 P CA 0.011 63.100 63.100 -0.018 0.000 0.766 104 P CB 1.292 32.982 31.700 -0.017 0.000 0.820 105 R N 2.223 122.709 120.500 -0.022 0.000 2.275 105 R HA 0.074 4.414 4.340 0.000 0.000 0.199 105 R C 1.186 177.476 176.300 -0.015 0.000 0.989 105 R CA 0.885 56.974 56.100 -0.018 0.000 1.016 105 R CB -0.149 30.137 30.300 -0.022 0.000 0.918 105 R HN 0.649 nan 8.270 nan 0.000 0.473 106 G N -1.613 107.176 108.800 -0.017 0.000 2.940 106 G HA2 0.250 4.210 3.960 0.000 0.000 0.164 106 G HA3 0.250 4.210 3.960 0.000 0.000 0.164 106 G C 0.034 174.928 174.900 -0.010 0.000 1.326 106 G CA 0.107 45.199 45.100 -0.014 0.000 1.020 106 G HN 0.140 nan 8.290 nan 0.000 0.586 107 T N -0.648 113.900 114.554 -0.009 0.000 3.098 107 T HA 0.253 4.603 4.350 0.000 0.000 0.256 107 T C -0.018 174.679 174.700 -0.005 0.000 0.921 107 T CA 0.064 62.160 62.100 -0.005 0.000 0.916 107 T CB 0.530 69.396 68.868 -0.004 0.000 1.246 107 T HN 0.305 nan 8.240 nan 0.000 0.511 108 E N 1.290 121.486 120.200 -0.007 0.000 2.191 108 E HA 0.593 4.943 4.350 0.000 0.000 0.274 108 E C -1.067 175.527 176.600 -0.010 0.000 0.948 108 E CA -0.367 56.029 56.400 -0.006 0.000 0.802 108 E CB 1.313 31.010 29.700 -0.005 0.000 1.137 108 E HN 0.215 nan 8.360 nan 0.000 0.397 109 L N 2.946 124.164 121.223 -0.008 0.000 2.337 109 L HA 0.426 4.766 4.340 0.000 0.000 0.269 109 L C 0.008 176.874 176.870 -0.007 0.000 1.018 109 L CA -0.778 54.054 54.840 -0.013 0.000 0.876 109 L CB 0.762 42.812 42.059 -0.014 0.000 1.236 109 L HN 0.274 nan 8.230 nan 0.000 0.436 110 K N 2.150 122.545 120.400 -0.008 0.000 2.436 110 K HA 0.360 4.680 4.320 0.000 0.000 0.275 110 K C 0.826 177.430 176.600 0.006 0.000 0.999 110 K CA 0.735 57.021 56.287 -0.001 0.000 0.980 110 K CB 0.776 33.275 32.500 -0.003 0.000 0.919 110 K HN 0.801 nan 8.250 nan 0.000 0.484 111 G N 3.358 112.169 108.800 0.018 0.000 2.888 111 G HA2 -0.204 3.756 3.960 0.000 0.000 0.441 111 G HA3 -0.204 3.756 3.960 0.000 0.000 0.441 111 G C -2.433 172.496 174.900 0.049 0.000 1.461 111 G CA -0.963 44.158 45.100 0.036 0.000 0.897 111 G HN 0.482 nan 8.290 nan 0.000 0.547 112 P HA 0.531 nan 4.420 nan 0.000 0.272 112 P C 0.153 177.522 177.300 0.115 0.000 1.254 112 P CA 0.018 63.198 63.100 0.132 0.000 0.795 112 P CB 0.738 32.566 31.700 0.214 0.000 1.022 113 I N -1.389 119.259 120.570 0.131 0.000 3.095 113 I HA 0.447 4.617 4.170 0.000 0.000 0.310 113 I C -0.293 175.903 176.117 0.131 0.000 1.196 113 I CA -1.430 59.897 61.300 0.046 0.000 0.985 113 I CB 2.258 40.266 38.000 0.015 0.000 1.250 113 I HN 0.321 nan 8.210 nan 0.000 0.446 114 A N 2.223 125.077 122.820 0.056 0.000 2.310 114 A HA 0.449 4.769 4.320 0.000 0.000 0.299 114 A C 0.827 178.470 177.584 0.098 0.000 1.147 114 A CA -0.546 51.581 52.037 0.150 0.000 0.818 114 A CB 0.483 19.545 19.000 0.104 0.000 1.096 114 A HN 0.896 nan 8.150 nan 0.000 0.495 115 R N 0.523 121.086 120.500 0.104 0.000 2.339 115 R HA -0.003 4.337 4.340 0.000 0.000 0.199 115 R C 0.146 176.484 176.300 0.063 0.000 1.018 115 R CA 1.650 57.793 56.100 0.072 0.000 1.036 115 R CB -0.085 30.252 30.300 0.061 0.000 0.899 115 R HN 0.671 nan 8.270 nan 0.000 0.473 116 E N 0.313 120.556 120.200 0.071 0.000 2.216 116 E HA 0.025 4.375 4.350 0.000 0.000 0.192 116 E C 1.748 178.393 176.600 0.075 0.000 0.973 116 E CA 0.631 57.069 56.400 0.063 0.000 0.851 116 E CB 0.277 30.016 29.700 0.065 0.000 0.804 116 E HN 0.104 nan 8.360 nan 0.000 0.477 117 V N 1.173 121.136 119.914 0.081 0.000 2.427 117 V HA -0.225 3.895 4.120 0.000 0.000 0.248 117 V C 2.245 178.433 176.094 0.156 0.000 1.051 117 V CA 1.618 63.995 62.300 0.128 0.000 1.048 117 V CB -0.878 30.979 31.823 0.057 0.000 0.666 117 V HN 0.309 nan 8.190 nan 0.000 0.456 118 A N -0.254 122.622 122.820 0.094 0.000 1.859 118 A HA -0.351 3.969 4.320 0.000 0.000 0.217 118 A C 2.187 179.805 177.584 0.056 0.000 1.198 118 A CA 2.372 54.454 52.037 0.075 0.000 0.629 118 A CB -0.656 18.375 19.000 0.052 0.000 0.830 118 A HN 0.610 nan 8.150 nan 0.000 0.446 119 Q N -0.789 119.033 119.800 0.036 0.000 2.047 119 Q HA -0.284 4.056 4.340 0.000 0.000 0.211 119 Q C 2.458 178.430 176.000 -0.046 0.000 1.005 119 Q CA 2.211 58.014 55.803 0.001 0.000 0.866 119 Q CB -0.302 28.437 28.738 0.001 0.000 0.938 119 Q HN 0.657 nan 8.270 nan 0.000 0.414 120 R N -0.102 120.356 120.500 -0.071 0.000 2.092 120 R HA -0.072 4.268 4.340 0.000 0.000 0.226 120 R C 0.721 176.780 176.300 -0.402 0.000 1.140 120 R CA 1.003 56.921 56.100 -0.304 0.000 0.910 120 R CB -0.318 29.723 30.300 -0.431 0.000 0.822 120 R HN 0.135 nan 8.270 nan 0.000 0.433 121 F N 0.821 120.759 119.950 -0.019 0.000 2.541 121 F HA 0.264 4.791 4.527 -0.000 0.000 0.351 121 F C 1.452 177.242 175.800 -0.017 0.000 1.209 121 F CA -0.574 57.413 58.000 -0.023 0.000 1.277 121 F CB 0.466 39.446 39.000 -0.032 0.000 1.632 121 F HN 0.195 nan 8.300 nan 0.000 0.619 122 G N 0.528 109.369 108.800 0.069 0.000 2.432 122 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 122 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 122 G C 1.787 176.720 174.900 0.055 0.000 1.135 122 G CA 1.015 46.144 45.100 0.049 0.000 0.767 122 G HN 0.563 nan 8.290 nan 0.000 0.550 123 S N 0.237 115.976 115.700 0.064 0.000 2.419 123 S HA -0.084 4.386 4.470 0.000 0.000 0.233 123 S C 2.187 176.820 174.600 0.054 0.000 1.016 123 S CA 1.378 59.609 58.200 0.052 0.000 0.974 123 S CB -0.291 62.942 63.200 0.055 0.000 0.786 123 S HN 0.114 nan 8.310 nan 0.000 0.492 124 V N 2.036 121.999 119.914 0.082 0.000 2.488 124 V HA 0.070 4.190 4.120 0.000 0.000 0.246 124 V C 3.090 179.208 176.094 0.041 0.000 1.046 124 V CA 1.213 63.544 62.300 0.051 0.000 1.053 124 V CB -1.373 30.482 31.823 0.052 0.000 0.679 124 V HN 0.637 nan 8.190 nan 0.000 0.458 125 A N 1.044 123.899 122.820 0.058 0.000 1.877 125 A HA -0.161 4.159 4.320 0.000 0.000 0.216 125 A C 2.062 179.664 177.584 0.031 0.000 1.186 125 A CA 1.864 53.928 52.037 0.044 0.000 0.620 125 A CB -0.783 18.246 19.000 0.049 0.000 0.822 125 A HN 0.662 nan 8.150 nan 0.000 0.443 126 S N -1.125 114.592 115.700 0.028 0.000 3.227 126 S HA 0.558 5.028 4.470 0.000 0.000 0.249 126 S C 0.549 175.160 174.600 0.017 0.000 1.322 126 S CA 0.412 58.624 58.200 0.020 0.000 1.253 126 S CB -0.024 63.187 63.200 0.018 0.000 1.076 126 S HN 1.146 nan 8.310 nan 0.000 0.471 127 A N -0.028 122.802 122.820 0.017 0.000 2.233 127 A HA 0.709 5.029 4.320 0.000 0.000 0.163 127 A C 0.803 178.393 177.584 0.010 0.000 1.845 127 A CA 0.208 52.252 52.037 0.011 0.000 1.390 127 A CB -0.537 18.469 19.000 0.009 0.000 1.601 127 A HN 0.917 nan 8.150 nan 0.000 0.398 128 A N 0.789 123.618 122.820 0.014 0.000 2.520 128 A HA 0.485 4.805 4.320 0.000 0.000 0.245 128 A C 1.171 178.766 177.584 0.018 0.000 1.072 128 A CA 0.968 53.015 52.037 0.016 0.000 0.761 128 A CB -0.017 18.997 19.000 0.022 0.000 1.004 128 A HN 0.329 nan 8.150 nan 0.000 0.499 129 T N 2.775 117.340 114.554 0.018 0.000 2.671 129 T HA 0.078 4.428 4.350 0.000 0.000 0.250 129 T C 0.864 175.578 174.700 0.024 0.000 1.068 129 T CA 1.026 63.137 62.100 0.018 0.000 1.177 129 T CB -0.202 68.676 68.868 0.016 0.000 0.876 129 T HN 0.652 nan 8.240 nan 0.000 0.405 130 M N 1.391 121.010 119.600 0.032 0.000 2.188 130 M HA 0.441 4.921 4.480 0.000 0.000 0.357 130 M C -0.981 175.352 176.300 0.054 0.000 1.204 130 M CA 0.045 55.369 55.300 0.040 0.000 1.095 130 M CB 1.271 33.898 32.600 0.045 0.000 1.604 130 M HN 0.164 nan 8.290 nan 0.000 0.464 131 I N 3.894 124.496 120.570 0.052 0.000 2.466 131 I HA 0.352 4.522 4.170 0.000 0.000 0.279 131 I C -0.479 175.678 176.117 0.068 0.000 1.033 131 I CA -0.707 60.631 61.300 0.064 0.000 1.123 131 I CB 1.155 39.184 38.000 0.048 0.000 1.237 131 I HN 0.421 nan 8.210 nan 0.000 0.460 132 V N 0.000 119.975 119.914 0.102 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.348 62.300 0.080 0.000 1.235 132 V CB 0.000 31.857 31.823 0.056 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556