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 3e1d_1_G DATA FIRST_RESID 1 DATA SEQUENCE MRHRKSGRQL NRNSSHRQAM FRNMAGSLVR HEIIKTTLPK AKELRRVVEP DATA SEQUENCE LITLAKTDSV ANRRLAFART RDNEIVAKLF NELGPRFASR AGGYTRILKC DATA SEQUENCE GFRAGDNAPM AYIELVDRSE KAEAAAE 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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 R N 0.498 121.012 120.500 0.023 0.000 1.557 2 R HA 0.281 4.621 4.340 0.000 0.000 0.106 2 R C 0.622 176.974 176.300 0.088 0.000 1.616 2 R CA 0.206 56.336 56.100 0.050 0.000 1.892 2 R CB -0.426 29.905 30.300 0.052 0.000 1.185 2 R HN 0.187 nan 8.270 nan 0.000 0.608 3 H N 1.204 120.278 119.070 0.007 0.000 3.330 3 H HA 0.131 4.687 4.556 0.000 0.000 0.260 3 H C -0.765 174.568 175.328 0.008 0.000 1.439 3 H CA 0.130 56.183 56.048 0.007 0.000 1.540 3 H CB -0.042 29.724 29.762 0.006 0.000 1.698 3 H HN 0.078 nan 8.280 nan 0.000 0.516 4 R N 4.769 125.162 120.500 -0.178 0.000 2.680 4 R HA 0.180 4.520 4.340 0.000 0.000 0.278 4 R C -0.909 175.331 176.300 -0.099 0.000 1.582 4 R CA -0.601 55.415 56.100 -0.139 0.000 1.177 4 R CB 0.021 30.284 30.300 -0.062 0.000 1.232 4 R HN 0.646 nan 8.270 nan 0.000 0.528 5 K N 0.571 120.893 120.400 -0.130 0.000 0.975 5 K HA -0.257 4.063 4.320 0.000 0.000 0.771 5 K C 0.408 176.994 176.600 -0.022 0.000 2.087 5 K CA 0.910 57.157 56.287 -0.066 0.000 1.461 5 K CB -0.813 31.662 32.500 -0.042 0.000 2.591 5 K HN 0.565 nan 8.250 nan 0.000 0.353 6 S N 0.592 116.290 115.700 -0.005 0.000 2.368 6 S HA -0.082 4.388 4.470 0.000 0.000 0.225 6 S C 1.518 176.123 174.600 0.010 0.000 1.030 6 S CA 2.011 60.218 58.200 0.011 0.000 0.999 6 S CB -0.746 62.465 63.200 0.017 0.000 0.844 6 S HN 0.960 nan 8.310 nan 0.000 0.459 7 G N 1.504 110.307 108.800 0.004 0.000 2.514 7 G HA2 -0.360 3.600 3.960 0.000 0.000 0.799 7 G HA3 -0.360 3.600 3.960 0.000 0.000 0.799 7 G C 0.690 175.597 174.900 0.012 0.000 1.372 7 G CA 0.907 46.010 45.100 0.006 0.000 0.906 7 G HN 0.599 nan 8.290 nan 0.000 0.525 8 R N 0.223 120.731 120.500 0.014 0.000 2.299 8 R HA 0.078 4.418 4.340 0.000 0.000 0.197 8 R C 0.992 177.305 176.300 0.021 0.000 0.971 8 R CA 0.209 56.321 56.100 0.020 0.000 1.030 8 R CB 0.102 30.416 30.300 0.023 0.000 0.932 8 R HN 0.506 nan 8.270 nan 0.000 0.477 9 Q N 1.026 120.837 119.800 0.018 0.000 2.344 9 Q HA 0.147 4.487 4.340 0.000 0.000 0.253 9 Q C -0.202 175.812 176.000 0.023 0.000 1.050 9 Q CA 0.307 56.123 55.803 0.021 0.000 0.912 9 Q CB 0.889 29.640 28.738 0.021 0.000 1.258 9 Q HN 0.209 nan 8.270 nan 0.000 0.443 10 L N 3.279 124.516 121.223 0.024 0.000 3.165 10 L HA 0.104 4.444 4.340 0.000 0.000 0.327 10 L C 0.852 177.738 176.870 0.026 0.000 1.294 10 L CA -0.005 54.849 54.840 0.024 0.000 0.838 10 L CB 0.071 42.144 42.059 0.023 0.000 1.274 10 L HN 0.811 nan 8.230 nan 0.000 0.590 11 N N 0.844 119.560 118.700 0.026 0.000 2.309 11 N HA -0.288 4.452 4.740 0.000 0.000 0.227 11 N C 0.611 176.138 175.510 0.029 0.000 0.815 11 N CA 1.811 54.877 53.050 0.025 0.000 2.729 11 N CB -0.211 38.289 38.487 0.022 0.000 0.821 11 N HN 0.422 nan 8.380 nan 0.000 0.479 12 R N 1.187 121.707 120.500 0.034 0.000 2.863 12 R HA 0.092 4.432 4.340 0.000 0.000 0.273 12 R C 0.060 176.392 176.300 0.052 0.000 1.057 12 R CA 0.004 56.132 56.100 0.045 0.000 1.191 12 R CB -0.134 30.196 30.300 0.051 0.000 1.104 12 R HN 0.344 nan 8.270 nan 0.000 0.519 13 N N -0.275 118.470 118.700 0.075 0.000 2.454 13 N HA -0.085 4.656 4.740 0.000 0.000 0.260 13 N C 0.685 176.224 175.510 0.048 0.000 1.218 13 N CA 0.114 53.215 53.050 0.084 0.000 0.904 13 N CB 0.866 39.457 38.487 0.174 0.000 1.065 13 N HN 0.403 nan 8.380 nan 0.000 0.462 14 S N 1.094 116.793 115.700 -0.000 0.000 2.395 14 S HA -0.106 4.364 4.470 0.000 0.000 0.225 14 S C 1.683 176.250 174.600 -0.055 0.000 1.027 14 S CA 1.152 59.344 58.200 -0.013 0.000 0.965 14 S CB -0.146 63.048 63.200 -0.009 0.000 0.812 14 S HN 0.712 nan 8.310 nan 0.000 0.482 15 S N -0.114 115.487 115.700 -0.164 0.000 2.555 15 S HA 0.019 4.489 4.470 0.000 0.000 0.230 15 S C 1.346 175.660 174.600 -0.476 0.000 0.978 15 S CA 0.487 58.502 58.200 -0.309 0.000 0.934 15 S CB -0.432 62.500 63.200 -0.447 0.000 0.766 15 S HN 0.616 nan 8.310 nan 0.000 0.533 16 H N 1.949 121.042 119.070 0.038 0.000 2.430 16 H HA 0.224 4.780 4.556 0.000 0.000 0.297 16 H C 2.424 177.775 175.328 0.039 0.000 1.016 16 H CA 1.192 57.262 56.048 0.037 0.000 1.294 16 H CB -0.365 29.413 29.762 0.027 0.000 1.465 16 H HN 0.528 nan 8.280 nan 0.000 0.547 17 R N 1.359 121.936 120.500 0.129 0.000 2.154 17 R HA -0.137 4.203 4.340 0.000 0.000 0.248 17 R C 0.835 177.171 176.300 0.061 0.000 1.155 17 R CA 1.314 57.463 56.100 0.082 0.000 0.979 17 R CB -0.325 30.012 30.300 0.060 0.000 0.869 17 R HN 0.141 nan 8.270 nan 0.000 0.452 18 Q N 0.914 120.763 119.800 0.081 0.000 2.518 18 Q HA 0.091 4.431 4.340 0.000 0.000 0.217 18 Q C 0.382 176.424 176.000 0.070 0.000 0.974 18 Q CA 0.795 56.661 55.803 0.104 0.000 0.971 18 Q CB 0.174 29.054 28.738 0.236 0.000 0.988 18 Q HN 0.477 nan 8.270 nan 0.000 0.536 19 A N 0.669 123.517 122.820 0.046 0.000 3.110 19 A HA 0.045 4.366 4.320 0.000 0.000 0.265 19 A C 1.106 178.655 177.584 -0.058 0.000 1.962 19 A CA 0.431 52.487 52.037 0.032 0.000 1.493 19 A CB -0.549 18.481 19.000 0.050 0.000 0.941 19 A HN 0.336 nan 8.150 nan 0.000 0.610 20 M N -1.442 118.044 119.600 -0.190 0.000 2.180 20 M HA 0.178 4.658 4.480 0.000 0.000 0.289 20 M C 0.661 176.794 176.300 -0.279 0.000 1.089 20 M CA 0.472 55.596 55.300 -0.293 0.000 1.120 20 M CB 0.287 32.605 32.600 -0.470 0.000 1.864 20 M HN 0.626 nan 8.290 nan 0.000 0.636 21 F N 0.824 120.781 119.950 0.011 0.000 2.365 21 F HA -0.030 4.497 4.527 0.000 0.000 0.300 21 F C 2.184 177.990 175.800 0.009 0.000 1.090 21 F CA 1.145 59.149 58.000 0.008 0.000 1.408 21 F CB -0.118 38.887 39.000 0.010 0.000 1.060 21 F HN 0.058 nan 8.300 nan 0.000 0.534 22 R N -1.347 119.233 120.500 0.133 0.000 2.531 22 R HA 0.146 4.486 4.340 0.000 0.000 0.316 22 R C 0.962 177.288 176.300 0.044 0.000 0.955 22 R CA -0.030 56.118 56.100 0.080 0.000 1.120 22 R CB 0.105 30.459 30.300 0.089 0.000 1.361 22 R HN 0.163 nan 8.270 nan 0.000 0.534 23 N N 0.192 118.905 118.700 0.022 0.000 2.202 23 N HA -0.013 4.727 4.740 0.000 0.000 0.191 23 N C 1.409 176.916 175.510 -0.006 0.000 1.054 23 N CA 1.097 54.153 53.050 0.009 0.000 0.877 23 N CB 0.063 38.549 38.487 -0.002 0.000 1.057 23 N HN -0.087 nan 8.380 nan 0.000 0.456 24 M N 0.729 120.306 119.600 -0.038 0.000 2.064 24 M HA 0.105 4.585 4.480 0.000 0.000 0.260 24 M C 1.750 178.010 176.300 -0.067 0.000 1.073 24 M CA 1.047 56.314 55.300 -0.057 0.000 1.124 24 M CB -1.520 31.026 32.600 -0.091 0.000 1.326 24 M HN 0.205 nan 8.290 nan 0.000 0.410 25 A N -0.146 122.637 122.820 -0.062 0.000 2.263 25 A HA 0.223 4.544 4.320 0.000 0.000 0.205 25 A C 1.975 179.559 177.584 0.001 0.000 1.226 25 A CA 1.184 53.205 52.037 -0.027 0.000 0.810 25 A CB -1.352 17.658 19.000 0.016 0.000 0.784 25 A HN 0.601 nan 8.150 nan 0.000 0.486 26 G N -1.938 106.861 108.800 -0.003 0.000 2.921 26 G HA2 0.176 4.136 3.960 0.000 0.000 0.213 26 G HA3 0.176 4.136 3.960 0.000 0.000 0.213 26 G C 1.134 176.027 174.900 -0.012 0.000 1.143 26 G CA 0.796 45.900 45.100 0.007 0.000 0.764 26 G HN 0.446 nan 8.290 nan 0.000 0.542 27 S N 0.588 116.260 115.700 -0.047 0.000 2.556 27 S HA 0.198 4.668 4.470 0.000 0.000 0.216 27 S C 1.902 176.393 174.600 -0.182 0.000 0.970 27 S CA -0.202 57.938 58.200 -0.100 0.000 0.912 27 S CB 0.179 63.309 63.200 -0.118 0.000 0.790 27 S HN 0.354 nan 8.310 nan 0.000 0.504 28 L N 0.443 121.589 121.223 -0.129 0.000 2.794 28 L HA -0.382 3.958 4.340 0.000 0.000 0.221 28 L C 1.529 178.323 176.870 -0.126 0.000 2.447 28 L CA 1.910 56.685 54.840 -0.108 0.000 0.715 28 L CB -1.349 40.674 42.059 -0.059 0.000 1.804 28 L HN 0.313 nan 8.230 nan 0.000 0.389 29 V N -2.746 117.108 119.914 -0.100 0.000 3.485 29 V HA 0.111 4.231 4.120 0.000 0.000 0.280 29 V C 1.997 178.062 176.094 -0.047 0.000 1.495 29 V CA 0.246 62.507 62.300 -0.065 0.000 1.018 29 V CB 0.484 32.290 31.823 -0.028 0.000 0.818 29 V HN 0.267 nan 8.190 nan 0.000 0.436 30 R N 0.962 121.433 120.500 -0.049 0.000 2.127 30 R HA -0.099 4.242 4.340 0.000 0.000 0.238 30 R C 0.866 177.243 176.300 0.127 0.000 1.134 30 R CA 1.781 57.903 56.100 0.037 0.000 0.975 30 R CB -0.188 30.152 30.300 0.068 0.000 0.865 30 R HN 0.880 nan 8.270 nan 0.000 0.447 31 H N -3.339 115.732 119.070 0.001 0.000 2.943 31 H HA 0.219 4.775 4.556 0.000 0.000 0.323 31 H C 0.120 175.445 175.328 -0.005 0.000 1.296 31 H CA -0.938 55.112 56.048 0.003 0.000 1.155 31 H CB 0.760 30.527 29.762 0.008 0.000 1.882 31 H HN -0.169 nan 8.280 nan 0.000 0.553 32 E N 0.924 121.188 120.200 0.108 0.000 2.489 32 E HA 0.122 4.472 4.350 0.000 0.000 0.204 32 E C -0.169 176.463 176.600 0.053 0.000 1.006 32 E CA -0.114 56.298 56.400 0.019 0.000 0.936 32 E CB 0.415 30.122 29.700 0.013 0.000 1.002 32 E HN 0.595 nan 8.360 nan 0.000 0.488 33 I N 2.340 123.066 120.570 0.259 0.000 2.311 33 I HA 0.128 4.298 4.170 0.000 0.000 0.297 33 I C -0.494 175.746 176.117 0.205 0.000 1.131 33 I CA -0.294 61.168 61.300 0.270 0.000 1.289 33 I CB 0.092 38.242 38.000 0.250 0.000 1.446 33 I HN -0.064 nan 8.210 nan 0.000 0.524 34 I N 7.440 128.014 120.570 0.007 0.000 2.382 34 I HA 0.193 4.364 4.170 0.000 0.000 0.286 34 I C 0.811 176.940 176.117 0.020 0.000 1.002 34 I CA -0.034 61.263 61.300 -0.004 0.000 1.135 34 I CB 1.315 39.256 38.000 -0.099 0.000 1.288 34 I HN 0.503 nan 8.210 nan 0.000 0.448 35 K N 2.184 122.649 120.400 0.108 0.000 2.491 35 K HA 0.215 4.536 4.320 0.000 0.000 0.211 35 K C 0.781 177.425 176.600 0.073 0.000 1.210 35 K CA -0.242 56.134 56.287 0.149 0.000 1.003 35 K CB 0.367 32.987 32.500 0.200 0.000 1.009 35 K HN 0.422 nan 8.250 nan 0.000 0.577 36 T N 1.801 116.382 114.554 0.045 0.000 2.854 36 T HA -0.107 4.243 4.350 0.000 0.000 0.336 36 T C 0.059 174.772 174.700 0.022 0.000 1.095 36 T CA 0.673 62.790 62.100 0.028 0.000 1.118 36 T CB 0.458 69.334 68.868 0.013 0.000 1.025 36 T HN 0.333 nan 8.240 nan 0.000 0.549 37 T N 4.209 118.778 114.554 0.025 0.000 2.871 37 T HA 0.006 4.357 4.350 0.000 0.000 0.296 37 T C 1.515 176.224 174.700 0.016 0.000 0.998 37 T CA -0.233 61.885 62.100 0.029 0.000 1.162 37 T CB -0.178 68.715 68.868 0.043 0.000 0.947 37 T HN 0.579 nan 8.240 nan 0.000 0.536 38 L N 7.855 129.087 121.223 0.014 0.000 2.085 38 L HA -0.059 4.281 4.340 0.000 0.000 0.218 38 L C -0.823 176.051 176.870 0.006 0.000 1.080 38 L CA 2.298 57.142 54.840 0.006 0.000 0.776 38 L CB -1.194 40.867 42.059 0.004 0.000 0.891 38 L HN 0.608 nan 8.230 nan 0.000 0.437 39 P HA -0.173 nan 4.420 nan 0.000 0.226 39 P C 0.707 178.008 177.300 0.003 0.000 1.146 39 P CA 1.653 64.760 63.100 0.013 0.000 0.773 39 P CB -0.091 31.622 31.700 0.021 0.000 0.772 40 K N -2.435 117.961 120.400 -0.007 0.000 2.380 40 K HA 0.340 4.660 4.320 0.000 0.000 0.200 40 K C 2.059 178.633 176.600 -0.044 0.000 1.201 40 K CA 0.415 56.687 56.287 -0.026 0.000 0.916 40 K CB -0.803 31.678 32.500 -0.032 0.000 1.187 40 K HN -0.180 nan 8.250 nan 0.000 0.498 41 A N 3.499 126.297 122.820 -0.036 0.000 2.024 41 A HA -0.204 4.116 4.320 0.000 0.000 0.220 41 A C 2.102 179.663 177.584 -0.038 0.000 1.164 41 A CA 1.885 53.895 52.037 -0.045 0.000 0.643 41 A CB -0.718 18.262 19.000 -0.033 0.000 0.806 41 A HN 0.539 nan 8.150 nan 0.000 0.451 42 K N -0.039 120.347 120.400 -0.023 0.000 2.520 42 K HA -0.155 4.165 4.320 0.000 0.000 0.197 42 K C 1.557 178.150 176.600 -0.011 0.000 1.043 42 K CA 1.625 57.903 56.287 -0.016 0.000 0.944 42 K CB -0.136 32.360 32.500 -0.007 0.000 0.770 42 K HN 0.662 nan 8.250 nan 0.000 0.480 43 E N 1.010 121.199 120.200 -0.019 0.000 2.127 43 E HA -0.062 4.288 4.350 0.000 0.000 0.191 43 E C 2.062 178.646 176.600 -0.028 0.000 0.964 43 E CA -0.005 56.390 56.400 -0.009 0.000 0.832 43 E CB 0.024 29.721 29.700 -0.005 0.000 0.790 43 E HN 0.280 nan 8.360 nan 0.000 0.465 44 L N 2.476 123.654 121.223 -0.076 0.000 2.021 44 L HA -0.256 4.084 4.340 0.000 0.000 0.215 44 L C 2.567 179.407 176.870 -0.050 0.000 1.074 44 L CA 2.639 57.418 54.840 -0.102 0.000 0.760 44 L CB -0.822 41.166 42.059 -0.119 0.000 0.889 44 L HN 0.266 nan 8.230 nan 0.000 0.433 45 R N -0.830 119.646 120.500 -0.039 0.000 2.170 45 R HA -0.193 4.147 4.340 0.000 0.000 0.242 45 R C 2.145 178.445 176.300 0.001 0.000 1.145 45 R CA 1.047 57.130 56.100 -0.028 0.000 0.984 45 R CB -0.616 29.664 30.300 -0.035 0.000 0.869 45 R HN 0.290 nan 8.270 nan 0.000 0.455 46 R N 0.919 121.431 120.500 0.021 0.000 2.075 46 R HA -0.032 4.309 4.340 0.000 0.000 0.232 46 R C 2.054 178.383 176.300 0.049 0.000 1.126 46 R CA 1.177 57.301 56.100 0.039 0.000 0.963 46 R CB -0.681 29.651 30.300 0.053 0.000 0.858 46 R HN 0.249 nan 8.270 nan 0.000 0.435 47 V N 1.060 121.015 119.914 0.068 0.000 3.444 47 V HA -0.087 4.033 4.120 0.000 0.000 0.271 47 V C 1.386 177.502 176.094 0.035 0.000 1.188 47 V CA 0.821 63.166 62.300 0.075 0.000 1.168 47 V CB 0.039 31.946 31.823 0.141 0.000 0.810 47 V HN 0.005 nan 8.190 nan 0.000 0.500 48 V N -1.269 118.658 119.914 0.021 0.000 3.264 48 V HA 0.104 4.224 4.120 0.000 0.000 0.217 48 V C 2.060 178.167 176.094 0.020 0.000 1.236 48 V CA 0.643 62.949 62.300 0.010 0.000 1.287 48 V CB -0.474 31.347 31.823 -0.004 0.000 1.241 48 V HN 0.351 nan 8.190 nan 0.000 0.518 49 E N 1.338 121.555 120.200 0.027 0.000 2.118 49 E HA -0.172 4.179 4.350 0.000 0.000 0.195 49 E C -0.530 176.098 176.600 0.046 0.000 0.992 49 E CA 1.870 58.298 56.400 0.047 0.000 0.804 49 E CB -1.113 28.613 29.700 0.044 0.000 0.741 49 E HN 0.545 nan 8.360 nan 0.000 0.458 50 P HA -0.153 nan 4.420 nan 0.000 0.218 50 P C 1.283 178.595 177.300 0.019 0.000 1.148 50 P CA 1.296 64.413 63.100 0.028 0.000 0.822 50 P CB -0.088 31.626 31.700 0.023 0.000 0.784 51 L N -5.717 115.514 121.223 0.013 0.000 2.693 51 L HA 0.280 4.620 4.340 0.000 0.000 0.235 51 L C 1.964 178.830 176.870 -0.006 0.000 1.127 51 L CA 0.472 55.312 54.840 -0.001 0.000 0.914 51 L CB -1.105 40.948 42.059 -0.010 0.000 1.193 51 L HN -0.246 nan 8.230 nan 0.000 0.502 52 I N 0.941 121.516 120.570 0.008 0.000 2.179 52 I HA -0.216 3.954 4.170 0.000 0.000 0.242 52 I C 1.876 177.983 176.117 -0.017 0.000 1.088 52 I CA 1.669 62.973 61.300 0.007 0.000 1.357 52 I CB -0.803 37.226 38.000 0.049 0.000 1.051 52 I HN 0.348 nan 8.210 nan 0.000 0.409 53 T N 1.788 116.338 114.554 -0.007 0.000 3.077 53 T HA -0.077 4.273 4.350 0.000 0.000 0.269 53 T C 1.438 176.121 174.700 -0.029 0.000 1.146 53 T CA 0.476 62.562 62.100 -0.024 0.000 1.091 53 T CB -0.278 68.585 68.868 -0.007 0.000 0.892 53 T HN 0.057 nan 8.240 nan 0.000 0.533 54 L N 0.997 122.208 121.223 -0.021 0.000 2.693 54 L HA 0.294 4.634 4.340 0.000 0.000 0.242 54 L C 2.134 178.997 176.870 -0.013 0.000 1.157 54 L CA 0.057 54.885 54.840 -0.019 0.000 0.929 54 L CB -1.046 41.002 42.059 -0.019 0.000 1.103 54 L HN 0.166 nan 8.230 nan 0.000 0.430 55 A N -0.837 121.974 122.820 -0.014 0.000 2.248 55 A HA -0.102 4.218 4.320 0.000 0.000 0.210 55 A C 2.127 179.731 177.584 0.033 0.000 1.174 55 A CA 0.706 52.749 52.037 0.011 0.000 0.750 55 A CB -0.469 18.518 19.000 -0.021 0.000 0.780 55 A HN 0.395 nan 8.150 nan 0.000 0.478 56 K N -0.781 119.627 120.400 0.012 0.000 2.432 56 K HA 0.017 4.337 4.320 0.000 0.000 0.196 56 K C 0.688 177.305 176.600 0.029 0.000 1.038 56 K CA 1.009 57.306 56.287 0.018 0.000 0.986 56 K CB 0.079 32.575 32.500 -0.006 0.000 0.782 56 K HN 0.373 nan 8.250 nan 0.000 0.485 57 T N -0.626 113.940 114.554 0.019 0.000 2.883 57 T HA 0.224 4.574 4.350 0.000 0.000 0.296 57 T C -1.997 172.670 174.700 -0.055 0.000 1.117 57 T CA -0.968 61.122 62.100 -0.016 0.000 1.006 57 T CB 1.830 70.685 68.868 -0.022 0.000 1.191 57 T HN -0.075 nan 8.240 nan 0.000 0.508 58 D N 0.127 120.457 120.400 -0.117 0.000 2.350 58 D HA 0.604 5.244 4.640 0.000 0.000 0.238 58 D C 0.773 177.007 176.300 -0.111 0.000 0.989 58 D CA 0.713 54.597 54.000 -0.193 0.000 0.921 58 D CB 1.865 42.468 40.800 -0.328 0.000 1.297 58 D HN 0.599 nan 8.370 nan 0.000 0.490 59 S N -0.110 115.535 115.700 -0.092 0.000 2.025 59 S HA -0.210 4.260 4.470 0.000 0.000 0.231 59 S C 0.219 174.829 174.600 0.016 0.000 1.075 59 S CA 1.687 59.866 58.200 -0.035 0.000 1.586 59 S CB -1.647 61.524 63.200 -0.048 0.000 2.055 59 S HN 0.990 nan 8.310 nan 0.000 0.569 60 V N -2.228 117.695 119.914 0.014 0.000 2.881 60 V HA 0.926 5.047 4.120 0.000 0.000 0.316 60 V C 1.458 177.585 176.094 0.055 0.000 1.070 60 V CA -0.018 62.311 62.300 0.048 0.000 0.976 60 V CB 0.683 32.521 31.823 0.025 0.000 1.038 60 V HN 1.833 nan 8.190 nan 0.000 0.446 61 A N 2.886 125.768 122.820 0.103 0.000 1.283 61 A HA -0.362 3.958 4.320 0.000 0.000 0.229 61 A C 1.697 179.282 177.584 0.001 0.000 0.488 61 A CA 2.525 54.613 52.037 0.086 0.000 1.094 61 A CB -2.593 16.434 19.000 0.045 0.000 1.470 61 A HN 2.085 nan 8.150 nan 0.000 0.723 62 N N 0.899 119.569 118.700 -0.050 0.000 2.512 62 N HA -0.036 4.704 4.740 0.000 0.000 0.183 62 N C 1.089 176.470 175.510 -0.215 0.000 1.073 62 N CA 1.603 54.591 53.050 -0.103 0.000 0.911 62 N CB -0.583 37.871 38.487 -0.054 0.000 0.964 62 N HN 0.716 nan 8.380 nan 0.000 0.447 63 R N 0.534 120.840 120.500 -0.323 0.000 2.293 63 R HA 0.056 4.396 4.340 0.000 0.000 0.219 63 R C 1.974 177.536 176.300 -1.230 0.000 1.091 63 R CA 0.457 56.200 56.100 -0.595 0.000 1.004 63 R CB -0.488 29.552 30.300 -0.433 0.000 0.865 63 R HN 0.342 nan 8.270 nan 0.000 0.469 64 R N 0.590 120.408 120.500 -1.136 0.000 2.226 64 R HA -0.203 4.137 4.340 0.000 0.000 0.246 64 R C 1.594 177.696 176.300 -0.330 0.000 1.161 64 R CA 1.104 56.828 56.100 -0.626 0.000 0.997 64 R CB -0.376 29.817 30.300 -0.178 0.000 0.870 64 R HN 0.204 nan 8.270 nan 0.000 0.465 65 L N -0.314 120.735 121.223 -0.290 0.000 2.137 65 L HA -0.206 4.134 4.340 0.000 0.000 0.213 65 L C 1.619 178.412 176.870 -0.127 0.000 1.085 65 L CA 2.420 57.162 54.840 -0.162 0.000 0.760 65 L CB -0.106 41.874 42.059 -0.132 0.000 0.893 65 L HN 0.331 nan 8.230 nan 0.000 0.434 66 A N -3.314 119.399 122.820 -0.178 0.000 2.710 66 A HA 0.261 4.581 4.320 0.000 0.000 0.212 66 A C 0.472 178.084 177.584 0.047 0.000 1.358 66 A CA -0.555 51.445 52.037 -0.062 0.000 1.048 66 A CB -0.356 18.606 19.000 -0.065 0.000 1.345 66 A HN 0.145 nan 8.150 nan 0.000 0.583 67 F N 0.900 120.859 119.950 0.015 0.000 2.546 67 F HA 0.256 4.783 4.527 0.000 0.000 0.388 67 F C 1.740 177.546 175.800 0.011 0.000 1.051 67 F CA 0.602 58.609 58.000 0.011 0.000 1.130 67 F CB 0.334 39.338 39.000 0.007 0.000 1.044 67 F HN 0.525 nan 8.300 nan 0.000 0.553 68 A N 2.397 125.337 122.820 0.200 0.000 3.925 68 A HA -0.390 3.930 4.320 0.000 0.000 0.247 68 A C 2.135 179.772 177.584 0.090 0.000 0.630 68 A CA 1.862 53.965 52.037 0.110 0.000 1.174 68 A CB -1.697 17.351 19.000 0.080 0.000 1.222 68 A HN 0.822 nan 8.150 nan 0.000 0.676 69 R N -0.127 120.429 120.500 0.093 0.000 2.113 69 R HA -0.115 4.225 4.340 0.000 0.000 0.244 69 R C 1.078 177.413 176.300 0.058 0.000 1.142 69 R CA 2.282 58.425 56.100 0.071 0.000 0.953 69 R CB -0.198 30.139 30.300 0.063 0.000 0.860 69 R HN 0.791 nan 8.270 nan 0.000 0.438 70 T N -2.155 112.432 114.554 0.055 0.000 2.896 70 T HA 0.241 4.592 4.350 0.000 0.000 0.297 70 T C 0.179 174.907 174.700 0.046 0.000 1.108 70 T CA -0.840 61.286 62.100 0.045 0.000 1.004 70 T CB 1.859 70.746 68.868 0.031 0.000 1.159 70 T HN 0.225 nan 8.240 nan 0.000 0.499 71 R N 0.879 121.403 120.500 0.040 0.000 2.119 71 R HA 0.032 4.372 4.340 0.000 0.000 0.222 71 R C -0.245 176.077 176.300 0.036 0.000 1.088 71 R CA 1.082 57.205 56.100 0.037 0.000 0.984 71 R CB 0.033 30.352 30.300 0.033 0.000 0.884 71 R HN 0.514 nan 8.270 nan 0.000 0.447 72 D N 1.495 121.914 120.400 0.032 0.000 3.134 72 D HA -0.002 4.638 4.640 0.000 0.000 0.248 72 D C 0.028 176.345 176.300 0.028 0.000 1.273 72 D CA 0.029 54.047 54.000 0.030 0.000 0.904 72 D CB -0.011 40.806 40.800 0.028 0.000 1.089 72 D HN 0.446 nan 8.370 nan 0.000 0.478 73 N N -0.169 118.551 118.700 0.034 0.000 2.571 73 N HA -0.167 4.573 4.740 0.000 0.000 0.189 73 N C 1.303 176.834 175.510 0.034 0.000 1.154 73 N CA 0.232 53.302 53.050 0.033 0.000 0.907 73 N CB -0.281 38.234 38.487 0.048 0.000 0.977 73 N HN 0.360 nan 8.380 nan 0.000 0.449 74 E N 1.521 121.742 120.200 0.035 0.000 2.284 74 E HA -0.306 4.044 4.350 0.000 0.000 0.200 74 E C 1.753 178.376 176.600 0.037 0.000 1.008 74 E CA 1.385 57.808 56.400 0.038 0.000 0.829 74 E CB -0.816 28.904 29.700 0.033 0.000 0.744 74 E HN 0.828 nan 8.360 nan 0.000 0.491 75 I N -0.997 119.589 120.570 0.027 0.000 2.623 75 I HA -0.231 3.939 4.170 0.000 0.000 0.261 75 I C 2.353 178.489 176.117 0.032 0.000 1.204 75 I CA 0.841 62.152 61.300 0.019 0.000 1.444 75 I CB -0.351 37.651 38.000 0.005 0.000 1.094 75 I HN 0.018 nan 8.210 nan 0.000 0.451 76 V N 1.679 121.627 119.914 0.056 0.000 2.392 76 V HA -0.314 3.806 4.120 0.000 0.000 0.249 76 V C 2.896 179.106 176.094 0.192 0.000 1.059 76 V CA 2.120 64.481 62.300 0.101 0.000 1.051 76 V CB -0.604 31.273 31.823 0.089 0.000 0.658 76 V HN 0.662 nan 8.190 nan 0.000 0.455 77 A N -0.303 122.616 122.820 0.165 0.000 1.851 77 A HA -0.276 4.044 4.320 0.000 0.000 0.216 77 A C 2.223 179.724 177.584 -0.138 0.000 1.195 77 A CA 2.252 54.348 52.037 0.099 0.000 0.622 77 A CB -0.700 18.351 19.000 0.085 0.000 0.831 77 A HN 0.583 nan 8.150 nan 0.000 0.444 78 K N -0.585 119.770 120.400 -0.074 0.000 2.089 78 K HA -0.176 4.145 4.320 0.000 0.000 0.210 78 K C 1.924 178.462 176.600 -0.103 0.000 1.048 78 K CA 1.544 57.772 56.287 -0.099 0.000 0.926 78 K CB -0.518 31.958 32.500 -0.040 0.000 0.714 78 K HN 0.455 nan 8.250 nan 0.000 0.448 79 L N 0.244 121.448 121.223 -0.032 0.000 1.944 79 L HA -0.243 4.097 4.340 0.000 0.000 0.218 79 L C 2.432 179.299 176.870 -0.006 0.000 1.075 79 L CA 1.784 56.624 54.840 0.001 0.000 0.767 79 L CB -0.564 41.525 42.059 0.050 0.000 0.890 79 L HN 0.247 nan 8.230 nan 0.000 0.434 80 F N -0.596 119.342 119.950 -0.020 0.000 2.494 80 F HA -0.106 4.422 4.527 0.000 0.000 0.298 80 F C 1.937 177.730 175.800 -0.012 0.000 1.106 80 F CA 1.016 59.004 58.000 -0.019 0.000 1.452 80 F CB -0.623 38.367 39.000 -0.017 0.000 1.085 80 F HN 0.126 nan 8.300 nan 0.000 0.569 81 N N 0.857 119.160 118.700 -0.661 0.000 2.319 81 N HA -0.049 4.691 4.740 0.000 0.000 0.189 81 N C 1.229 176.612 175.510 -0.212 0.000 1.042 81 N CA 1.734 54.485 53.050 -0.498 0.000 0.879 81 N CB -0.023 38.173 38.487 -0.484 0.000 1.052 81 N HN 0.672 nan 8.380 nan 0.000 0.446 82 E N -0.134 119.980 120.200 -0.143 0.000 2.673 82 E HA 0.095 4.445 4.350 0.000 0.000 0.215 82 E C 1.663 178.256 176.600 -0.013 0.000 0.935 82 E CA -0.057 56.306 56.400 -0.061 0.000 1.341 82 E CB -0.542 29.129 29.700 -0.048 0.000 1.277 82 E HN 0.044 nan 8.360 nan 0.000 0.667 83 L N 1.453 122.665 121.223 -0.018 0.000 2.043 83 L HA -0.018 4.322 4.340 0.000 0.000 0.212 83 L C 0.890 177.821 176.870 0.101 0.000 1.075 83 L CA 2.251 57.115 54.840 0.039 0.000 0.752 83 L CB -0.108 41.966 42.059 0.024 0.000 0.891 83 L HN 0.345 nan 8.230 nan 0.000 0.432 84 G N -2.799 105.969 108.800 -0.052 0.000 2.404 84 G HA2 0.041 4.002 3.960 0.000 0.000 0.253 84 G HA3 0.041 4.002 3.960 0.000 0.000 0.253 84 G C -2.519 172.323 174.900 -0.096 0.000 1.253 84 G CA -0.067 44.971 45.100 -0.104 0.000 0.917 84 G HN -0.150 nan 8.290 nan 0.000 0.480 85 P HA 0.091 nan 4.420 nan 0.000 0.236 85 P C 1.492 178.788 177.300 -0.007 0.000 1.172 85 P CA 0.405 63.483 63.100 -0.038 0.000 0.759 85 P CB -0.010 31.677 31.700 -0.021 0.000 0.843 86 R N -2.373 118.145 120.500 0.031 0.000 2.341 86 R HA -0.075 4.265 4.340 0.000 0.000 0.213 86 R C 1.315 177.711 176.300 0.160 0.000 1.082 86 R CA 0.895 57.041 56.100 0.077 0.000 1.017 86 R CB -0.357 29.996 30.300 0.089 0.000 0.860 86 R HN 0.313 nan 8.270 nan 0.000 0.473 87 F N -0.710 119.221 119.950 -0.033 0.000 1.941 87 F HA 0.327 4.854 4.527 0.000 0.000 0.230 87 F C 0.965 176.731 175.800 -0.057 0.000 1.181 87 F CA 0.498 58.488 58.000 -0.016 0.000 1.294 87 F CB -0.528 38.483 39.000 0.018 0.000 1.748 87 F HN -0.111 nan 8.300 nan 0.000 0.419 88 A N 0.464 123.082 122.820 -0.336 0.000 2.901 88 A HA -0.364 3.957 4.320 0.000 0.000 0.283 88 A C 1.851 179.059 177.584 -0.628 0.000 1.298 88 A CA 1.465 53.267 52.037 -0.391 0.000 1.013 88 A CB -2.547 16.332 19.000 -0.201 0.000 0.926 88 A HN 0.578 nan 8.150 nan 0.000 0.628 89 S N -1.143 113.748 115.700 -1.348 0.000 2.402 89 S HA -0.098 4.373 4.470 0.000 0.000 0.233 89 S C 1.049 175.425 174.600 -0.373 0.000 1.030 89 S CA 1.522 59.228 58.200 -0.822 0.000 1.003 89 S CB -0.153 62.481 63.200 -0.943 0.000 0.813 89 S HN 0.714 nan 8.310 nan 0.000 0.477 90 R N -0.138 120.229 120.500 -0.221 0.000 2.343 90 R HA 0.482 4.822 4.340 0.000 0.000 0.320 90 R C 1.083 177.399 176.300 0.027 0.000 0.956 90 R CA 0.189 56.306 56.100 0.028 0.000 0.836 90 R CB 1.180 31.620 30.300 0.232 0.000 1.151 90 R HN 0.207 nan 8.270 nan 0.000 0.450 91 A N 2.710 125.535 122.820 0.007 0.000 1.997 91 A HA -0.122 4.198 4.320 0.000 0.000 0.221 91 A C 1.087 178.687 177.584 0.027 0.000 1.172 91 A CA 1.961 54.001 52.037 0.005 0.000 0.645 91 A CB -0.068 18.934 19.000 0.003 0.000 0.813 91 A HN 0.758 nan 8.150 nan 0.000 0.454 92 G N -1.894 106.938 108.800 0.052 0.000 3.594 92 G HA2 0.585 4.545 3.960 0.000 0.000 0.295 92 G HA3 0.585 4.545 3.960 0.000 0.000 0.295 92 G C -0.251 174.705 174.900 0.094 0.000 1.576 92 G CA 0.448 45.588 45.100 0.065 0.000 0.661 92 G HN 1.242 nan 8.290 nan 0.000 0.452 93 G N -0.416 108.478 108.800 0.156 0.000 2.411 93 G HA2 0.505 4.465 3.960 0.000 0.000 0.295 93 G HA3 0.505 4.465 3.960 0.000 0.000 0.295 93 G C -0.979 174.089 174.900 0.279 0.000 1.542 93 G CA -0.199 45.001 45.100 0.167 0.000 0.814 93 G HN 0.765 nan 8.290 nan 0.000 0.557 94 Y N -0.331 119.956 120.300 -0.022 0.000 2.749 94 Y HA 0.386 4.936 4.550 0.000 0.000 0.314 94 Y C 0.427 176.204 175.900 -0.205 0.000 0.910 94 Y CA 0.801 58.797 58.100 -0.173 0.000 1.004 94 Y CB 0.998 39.407 38.460 -0.086 0.000 1.436 94 Y HN 0.900 nan 8.280 nan 0.000 0.576 95 T N 1.245 115.670 114.554 -0.215 0.000 2.906 95 T HA 0.748 5.098 4.350 0.000 0.000 0.295 95 T C -1.291 173.304 174.700 -0.175 0.000 1.061 95 T CA -0.370 61.563 62.100 -0.279 0.000 1.000 95 T CB 1.826 70.546 68.868 -0.246 0.000 1.103 95 T HN 0.268 nan 8.240 nan 0.000 0.486 96 R N 2.734 123.135 120.500 -0.165 0.000 2.774 96 R HA 0.613 4.953 4.340 0.000 0.000 0.272 96 R C 0.098 176.365 176.300 -0.055 0.000 1.000 96 R CA -0.778 55.264 56.100 -0.096 0.000 0.906 96 R CB 1.711 31.958 30.300 -0.089 0.000 1.227 96 R HN 0.569 nan 8.270 nan 0.000 0.468 97 I N 1.138 121.699 120.570 -0.015 0.000 4.323 97 I HA 0.045 4.215 4.170 0.000 0.000 0.328 97 I C 0.084 176.235 176.117 0.057 0.000 1.310 97 I CA 0.014 61.324 61.300 0.017 0.000 1.186 97 I CB 0.532 38.526 38.000 -0.011 0.000 1.130 97 I HN 0.406 nan 8.210 nan 0.000 0.411 98 L N 1.208 122.448 121.223 0.029 0.000 4.137 98 L HA -0.285 4.055 4.340 0.000 0.000 0.421 98 L C 0.851 177.711 176.870 -0.017 0.000 1.162 98 L CA 0.925 55.770 54.840 0.008 0.000 0.978 98 L CB -2.372 39.695 42.059 0.013 0.000 1.957 98 L HN 0.393 nan 8.230 nan 0.000 0.978 99 K N 0.366 120.754 120.400 -0.019 0.000 1.953 99 K HA -0.153 4.167 4.320 0.000 0.000 0.236 99 K C 1.387 177.943 176.600 -0.074 0.000 1.294 99 K CA 0.877 57.142 56.287 -0.037 0.000 1.409 99 K CB -0.519 31.959 32.500 -0.035 0.000 0.816 99 K HN 0.541 nan 8.250 nan 0.000 0.419 100 C N 1.674 120.923 119.300 -0.084 0.000 5.003 100 C HA 0.322 4.782 4.460 0.000 0.000 0.292 100 C C 1.221 176.096 174.990 -0.192 0.000 1.294 100 C CA 0.928 59.877 59.018 -0.114 0.000 1.820 100 C CB -0.388 27.294 27.740 -0.097 0.000 2.115 100 C HN 0.853 nan 8.230 nan 0.000 0.469 101 G N -1.405 107.255 108.800 -0.234 0.000 2.660 101 G HA2 0.569 4.529 3.960 0.000 0.000 0.290 101 G HA3 0.569 4.529 3.960 0.000 0.000 0.290 101 G C -1.466 173.233 174.900 -0.335 0.000 1.432 101 G CA -0.532 44.355 45.100 -0.356 0.000 0.807 101 G HN 0.271 nan 8.290 nan 0.000 0.485 102 F N 0.346 120.295 119.950 -0.002 0.000 2.443 102 F HA 0.465 4.992 4.527 0.000 0.000 0.353 102 F C 1.321 177.120 175.800 -0.001 0.000 1.101 102 F CA -0.499 57.500 58.000 -0.000 0.000 1.226 102 F CB 1.107 40.106 39.000 -0.001 0.000 1.140 102 F HN 0.292 nan 8.300 nan 0.000 0.557 103 R N 2.745 123.357 120.500 0.187 0.000 2.345 103 R HA 0.333 4.673 4.340 0.000 0.000 0.331 103 R C 1.042 177.401 176.300 0.098 0.000 1.067 103 R CA 0.560 56.725 56.100 0.109 0.000 0.962 103 R CB -0.188 30.157 30.300 0.074 0.000 0.987 103 R HN 0.952 nan 8.270 nan 0.000 0.451 104 A N 3.438 126.304 122.820 0.077 0.000 2.710 104 A HA -0.305 4.015 4.320 0.000 0.000 0.302 104 A C 1.298 178.902 177.584 0.034 0.000 1.285 104 A CA 1.938 54.007 52.037 0.053 0.000 1.153 104 A CB -1.539 17.477 19.000 0.027 0.000 0.751 104 A HN 1.400 nan 8.150 nan 0.000 0.476 105 G N -2.533 106.289 108.800 0.037 0.000 2.175 105 G HA2 -0.192 3.768 3.960 0.000 0.000 0.182 105 G HA3 -0.192 3.768 3.960 0.000 0.000 0.182 105 G C 0.475 175.313 174.900 -0.104 0.000 1.003 105 G CA 1.056 46.097 45.100 -0.098 0.000 0.666 105 G HN 0.634 nan 8.290 nan 0.000 0.506 106 D N 1.057 121.446 120.400 -0.018 0.000 2.156 106 D HA -0.147 4.493 4.640 0.000 0.000 0.190 106 D C 1.963 178.246 176.300 -0.027 0.000 0.998 106 D CA 2.471 56.462 54.000 -0.014 0.000 0.842 106 D CB 0.187 40.997 40.800 0.017 0.000 0.974 106 D HN 0.655 nan 8.370 nan 0.000 0.447 107 N N -1.138 117.567 118.700 0.008 0.000 3.296 107 N HA 0.303 5.043 4.740 0.000 0.000 0.266 107 N C -0.345 175.218 175.510 0.088 0.000 0.984 107 N CA 0.201 53.266 53.050 0.025 0.000 1.228 107 N CB 0.583 39.093 38.487 0.037 0.000 1.239 107 N HN 0.198 nan 8.380 nan 0.000 1.043 108 A N -0.296 122.629 122.820 0.174 0.000 2.530 108 A HA 0.787 5.107 4.320 0.000 0.000 0.288 108 A C -2.894 174.853 177.584 0.273 0.000 1.172 108 A CA -1.523 50.661 52.037 0.246 0.000 0.733 108 A CB 0.997 20.074 19.000 0.129 0.000 1.320 108 A HN 0.214 nan 8.150 nan 0.000 0.419 109 P HA 0.312 nan 4.420 nan 0.000 0.277 109 P C -0.344 176.945 177.300 -0.019 0.000 1.240 109 P CA -0.137 62.919 63.100 -0.074 0.000 0.798 109 P CB 0.481 32.010 31.700 -0.285 0.000 0.979 110 M N 1.104 120.687 119.600 -0.029 0.000 2.252 110 M HA 0.247 4.727 4.480 0.000 0.000 0.333 110 M C 0.899 177.203 176.300 0.005 0.000 1.111 110 M CA 0.171 55.473 55.300 0.003 0.000 1.140 110 M CB 0.431 33.033 32.600 0.004 0.000 1.538 110 M HN 0.447 nan 8.290 nan 0.000 0.448 111 A N 2.689 125.527 122.820 0.031 0.000 2.274 111 A HA 0.657 4.977 4.320 0.000 0.000 0.297 111 A C -1.112 176.555 177.584 0.138 0.000 1.191 111 A CA -0.228 51.833 52.037 0.040 0.000 0.889 111 A CB 0.714 19.716 19.000 0.004 0.000 1.294 111 A HN 0.849 nan 8.150 nan 0.000 0.506 112 Y N -2.162 118.110 120.300 -0.046 0.000 2.896 112 Y HA 0.554 5.104 4.550 0.000 0.000 0.317 112 Y C -0.499 175.368 175.900 -0.055 0.000 1.444 112 Y CA -0.631 57.441 58.100 -0.047 0.000 1.084 112 Y CB 1.785 40.215 38.460 -0.051 0.000 1.382 112 Y HN 0.647 nan 8.280 nan 0.000 0.471 113 I N 0.255 120.241 120.570 -0.973 0.000 2.831 113 I HA 0.418 4.588 4.170 0.000 0.000 0.326 113 I C -1.360 174.479 176.117 -0.463 0.000 1.449 113 I CA -0.413 60.546 61.300 -0.568 0.000 0.809 113 I CB 0.919 38.675 38.000 -0.406 0.000 2.112 113 I HN 0.304 nan 8.210 nan 0.000 0.584 114 E N 3.366 123.432 120.200 -0.224 0.000 2.217 114 E HA 0.336 4.686 4.350 0.000 0.000 0.279 114 E C -0.101 176.342 176.600 -0.261 0.000 1.068 114 E CA -0.543 55.802 56.400 -0.091 0.000 0.882 114 E CB 0.652 30.407 29.700 0.092 0.000 1.039 114 E HN 0.539 nan 8.360 nan 0.000 0.418 115 L N 2.971 123.970 121.223 -0.375 0.000 2.559 115 L HA 0.006 4.346 4.340 0.000 0.000 0.282 115 L C 1.122 177.667 176.870 -0.541 0.000 1.232 115 L CA 0.290 54.688 54.840 -0.735 0.000 0.885 115 L CB -0.203 41.394 42.059 -0.770 0.000 1.131 115 L HN 0.408 nan 8.230 nan 0.000 0.498 116 V N 1.244 120.745 119.914 -0.688 0.000 3.444 116 V HA -0.133 3.987 4.120 0.000 0.000 0.271 116 V C 1.637 177.554 176.094 -0.294 0.000 1.188 116 V CA 1.330 63.369 62.300 -0.435 0.000 1.168 116 V CB -0.705 30.824 31.823 -0.490 0.000 0.810 116 V HN 1.076 nan 8.190 nan 0.000 0.500 117 D N 0.428 120.678 120.400 -0.250 0.000 2.403 117 D HA -0.075 4.565 4.640 0.000 0.000 0.227 117 D C 0.875 177.151 176.300 -0.040 0.000 0.995 117 D CA 0.383 54.360 54.000 -0.038 0.000 0.928 117 D CB 0.055 40.895 40.800 0.067 0.000 0.887 117 D HN 0.267 nan 8.370 nan 0.000 0.529 118 R N 0.671 121.120 120.500 -0.085 0.000 2.207 118 R HA 0.226 4.567 4.340 0.000 0.000 0.334 118 R C 0.452 176.726 176.300 -0.044 0.000 1.013 118 R CA -0.248 55.820 56.100 -0.053 0.000 0.858 118 R CB 1.038 31.303 30.300 -0.059 0.000 1.094 118 R HN 0.131 nan 8.270 nan 0.000 0.457 119 S N 0.884 116.574 115.700 -0.017 0.000 2.640 119 S HA 0.016 4.486 4.470 0.000 0.000 0.262 119 S C 1.163 175.760 174.600 -0.006 0.000 1.232 119 S CA -0.465 57.734 58.200 -0.002 0.000 0.988 119 S CB 0.712 63.920 63.200 0.012 0.000 1.034 119 S HN 0.646 nan 8.310 nan 0.000 0.569 120 E N 0.172 120.373 120.200 0.003 0.000 2.510 120 E HA -0.085 4.265 4.350 0.000 0.000 0.202 120 E C 0.506 177.105 176.600 -0.003 0.000 1.072 120 E CA 0.545 56.945 56.400 0.000 0.000 0.883 120 E CB -0.322 29.382 29.700 0.006 0.000 0.818 120 E HN 0.577 nan 8.360 nan 0.000 0.548 121 K N -0.787 119.611 120.400 -0.004 0.000 2.466 121 K HA 0.511 4.831 4.320 0.000 0.000 0.260 121 K C 0.068 176.663 176.600 -0.009 0.000 1.011 121 K CA -0.414 55.870 56.287 -0.006 0.000 0.871 121 K CB 1.277 33.776 32.500 -0.003 0.000 1.404 121 K HN -0.099 nan 8.250 nan 0.000 0.450 122 A N 0.811 123.625 122.820 -0.011 0.000 2.235 122 A HA -0.068 4.252 4.320 0.000 0.000 0.208 122 A C 0.756 178.333 177.584 -0.011 0.000 1.172 122 A CA 1.317 53.346 52.037 -0.014 0.000 0.786 122 A CB -1.021 17.970 19.000 -0.015 0.000 0.804 122 A HN 0.986 nan 8.150 nan 0.000 0.479 123 E N -2.442 117.754 120.200 -0.007 0.000 2.885 123 E HA -0.362 3.988 4.350 0.000 0.000 0.267 123 E C 0.890 177.487 176.600 -0.005 0.000 1.100 123 E CA 0.864 57.261 56.400 -0.004 0.000 0.779 123 E CB -2.302 27.397 29.700 -0.003 0.000 1.383 123 E HN 0.884 nan 8.360 nan 0.000 0.443 124 A N 0.847 123.663 122.820 -0.007 0.000 2.084 124 A HA 0.044 4.365 4.320 0.000 0.000 0.221 124 A C 2.629 180.210 177.584 -0.005 0.000 1.161 124 A CA 2.314 54.347 52.037 -0.007 0.000 0.653 124 A CB -0.692 18.303 19.000 -0.009 0.000 0.802 124 A HN 0.980 nan 8.150 nan 0.000 0.457 125 A N -0.187 122.631 122.820 -0.003 0.000 1.948 125 A HA 0.033 4.353 4.320 0.000 0.000 0.220 125 A C 2.411 179.994 177.584 -0.001 0.000 1.177 125 A CA 2.232 54.268 52.037 -0.002 0.000 0.636 125 A CB -0.839 18.161 19.000 -0.000 0.000 0.815 125 A HN 1.167 nan 8.150 nan 0.000 0.449 126 A N -0.693 122.126 122.820 -0.001 0.000 2.067 126 A HA 0.094 4.414 4.320 0.000 0.000 0.217 126 A C 1.171 178.754 177.584 -0.001 0.000 1.156 126 A CA 0.369 52.406 52.037 -0.000 0.000 0.683 126 A CB -0.193 18.808 19.000 0.001 0.000 0.808 126 A HN 0.648 nan 8.150 nan 0.000 0.455 127 E N 0.000 120.199 120.200 -0.002 0.000 2.725 127 E HA 0.000 4.350 4.350 0.000 0.000 0.291 127 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 127 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440