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 2jbz_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMSIIGVGID VAEVERFGAA LERTPALAGR LFLESELLLP GGERRGVASL DATA SEQUENCE AARFAAKEAL AKALGAPAGL LWTDAEVWVE AGGRPRLRVT GTVAARAAEL DATA SEQUENCE GVASWHVSLS HDAGIASAVV IAEG 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.317 175.328 -0.018 0.000 0.993 0 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 0 H CB 0.000 29.754 29.762 -0.014 0.000 1.292 1 M N 2.518 121.928 119.600 -0.317 0.000 2.239 1 M HA 0.242 4.724 4.480 0.005 0.000 0.348 1 M C 1.036 177.282 176.300 -0.090 0.000 1.239 1 M CA 0.873 56.058 55.300 -0.191 0.000 1.114 1 M CB 0.984 33.461 32.600 -0.205 0.000 1.641 1 M HN 0.419 nan 8.290 nan 0.000 0.453 2 S N 1.100 116.764 115.700 -0.059 0.000 2.661 2 S HA 0.317 4.790 4.470 0.005 0.000 0.275 2 S C 0.231 174.797 174.600 -0.057 0.000 1.075 2 S CA -0.476 57.695 58.200 -0.049 0.000 1.251 2 S CB 0.050 63.234 63.200 -0.026 0.000 1.167 2 S HN 0.610 nan 8.310 nan 0.000 0.648 3 I N 2.493 123.031 120.570 -0.054 0.000 2.471 3 I HA 0.263 4.436 4.170 0.005 0.000 0.286 3 I C 0.883 176.958 176.117 -0.070 0.000 1.079 3 I CA -0.042 61.223 61.300 -0.058 0.000 1.398 3 I CB 0.852 38.826 38.000 -0.043 0.000 1.403 3 I HN 0.236 nan 8.210 nan 0.000 0.530 4 I N 4.629 125.142 120.570 -0.095 0.000 3.081 4 I HA 0.250 4.423 4.170 0.005 0.000 0.274 4 I C 1.066 177.140 176.117 -0.073 0.000 1.178 4 I CA 0.195 61.438 61.300 -0.095 0.000 1.460 4 I CB 0.269 38.188 38.000 -0.135 0.000 1.137 4 I HN 0.696 nan 8.210 nan 0.000 0.443 5 G N 0.005 108.761 108.800 -0.073 0.000 2.632 5 G HA2 0.494 4.457 3.960 0.005 0.000 0.292 5 G HA3 0.494 4.457 3.960 0.005 0.000 0.292 5 G C -2.124 172.769 174.900 -0.011 0.000 1.465 5 G CA -0.302 44.778 45.100 -0.033 0.000 0.824 5 G HN -0.212 nan 8.290 nan 0.000 0.509 6 V N -0.452 119.468 119.914 0.011 0.000 2.962 6 V HA 0.998 5.121 4.120 0.005 0.000 0.313 6 V C 0.095 176.213 176.094 0.040 0.000 1.099 6 V CA 0.285 62.603 62.300 0.031 0.000 0.971 6 V CB 2.191 34.024 31.823 0.017 0.000 1.028 6 V HN 1.720 nan 8.190 nan 0.000 0.430 7 G N 4.303 113.136 108.800 0.054 0.000 2.620 7 G HA2 0.726 4.689 3.960 0.005 0.000 0.301 7 G HA3 0.726 4.689 3.960 0.005 0.000 0.301 7 G C -1.879 173.040 174.900 0.032 0.000 1.347 7 G CA -0.514 44.611 45.100 0.041 0.000 0.971 7 G HN 0.916 nan 8.290 nan 0.000 0.488 8 I N 0.509 121.090 120.570 0.018 0.000 2.730 8 I HA 0.715 4.888 4.170 0.005 0.000 0.298 8 I C -1.803 174.316 176.117 0.004 0.000 1.089 8 I CA -0.840 60.467 61.300 0.013 0.000 1.041 8 I CB 2.654 40.661 38.000 0.013 0.000 1.235 8 I HN 0.538 nan 8.210 nan 0.000 0.423 9 D N 4.420 124.819 120.400 -0.001 0.000 2.736 9 D HA 0.600 5.243 4.640 0.005 0.000 0.223 9 D C -1.844 174.459 176.300 0.005 0.000 1.231 9 D CA -0.186 53.809 54.000 -0.008 0.000 0.818 9 D CB 2.493 43.263 40.800 -0.049 0.000 1.587 9 D HN 0.207 nan 8.370 nan 0.000 0.463 10 V N 1.660 121.588 119.914 0.024 0.000 2.577 10 V HA 0.859 4.982 4.120 0.005 0.000 0.303 10 V C -0.470 175.665 176.094 0.069 0.000 1.042 10 V CA -0.701 61.622 62.300 0.040 0.000 0.872 10 V CB 1.416 33.262 31.823 0.038 0.000 0.998 10 V HN 0.746 nan 8.190 nan 0.000 0.423 11 A N 3.207 126.072 122.820 0.075 0.000 2.343 11 A HA 0.707 5.030 4.320 0.005 0.000 0.316 11 A C -0.313 177.321 177.584 0.084 0.000 1.104 11 A CA -0.598 51.506 52.037 0.111 0.000 0.768 11 A CB 1.077 20.152 19.000 0.126 0.000 1.213 11 A HN 0.864 nan 8.150 nan 0.000 0.456 12 E N 2.560 122.819 120.200 0.100 0.000 2.217 12 E HA 0.252 4.605 4.350 0.005 0.000 0.279 12 E C 0.529 177.190 176.600 0.102 0.000 1.068 12 E CA -0.386 56.065 56.400 0.085 0.000 0.882 12 E CB 0.745 30.491 29.700 0.076 0.000 1.039 12 E HN 0.441 nan 8.360 nan 0.000 0.418 13 V N 4.836 124.798 119.914 0.080 0.000 2.287 13 V HA -0.283 3.840 4.120 0.005 0.000 0.248 13 V C 2.187 178.347 176.094 0.110 0.000 1.053 13 V CA 2.373 64.728 62.300 0.091 0.000 1.027 13 V CB -0.523 31.327 31.823 0.045 0.000 0.646 13 V HN 0.810 nan 8.190 nan 0.000 0.447 14 E N -0.114 120.126 120.200 0.067 0.000 2.058 14 E HA -0.278 4.075 4.350 0.005 0.000 0.194 14 E C 2.473 179.098 176.600 0.041 0.000 0.997 14 E CA 1.544 57.970 56.400 0.043 0.000 0.801 14 E CB -0.151 29.566 29.700 0.027 0.000 0.746 14 E HN 0.435 nan 8.360 nan 0.000 0.450 15 R N -0.512 120.022 120.500 0.057 0.000 2.091 15 R HA -0.182 4.161 4.340 0.005 0.000 0.238 15 R C 2.259 178.580 176.300 0.035 0.000 1.136 15 R CA 1.614 57.740 56.100 0.043 0.000 0.959 15 R CB -0.411 29.926 30.300 0.061 0.000 0.856 15 R HN 0.240 nan 8.270 nan 0.000 0.437 16 F N 0.641 120.546 119.950 -0.074 0.000 2.134 16 F HA -0.028 4.509 4.527 0.017 0.000 0.299 16 F C 2.057 177.785 175.800 -0.121 0.000 1.097 16 F CA 1.880 59.797 58.000 -0.139 0.000 1.264 16 F CB -0.751 38.170 39.000 -0.131 0.000 1.001 16 F HN 0.115 nan 8.300 nan 0.000 0.479 17 G N -0.243 108.548 108.800 -0.015 0.000 2.446 17 G HA2 -0.278 3.684 3.960 0.005 0.000 0.217 17 G HA3 -0.278 3.684 3.960 0.005 0.000 0.217 17 G C 1.862 176.670 174.900 -0.153 0.000 1.168 17 G CA 0.926 45.970 45.100 -0.093 0.000 0.771 17 G HN 0.605 nan 8.290 nan 0.000 0.551 18 A N 1.137 123.892 122.820 -0.109 0.000 1.948 18 A HA 0.157 4.479 4.320 0.005 0.000 0.220 18 A C 2.800 180.287 177.584 -0.162 0.000 1.177 18 A CA 2.495 54.467 52.037 -0.108 0.000 0.636 18 A CB -0.758 18.202 19.000 -0.067 0.000 0.815 18 A HN 0.862 nan 8.150 nan 0.000 0.449 19 A N -0.558 122.117 122.820 -0.242 0.000 1.930 19 A HA 0.064 4.387 4.320 0.005 0.000 0.217 19 A C 2.146 179.527 177.584 -0.339 0.000 1.175 19 A CA 1.324 53.185 52.037 -0.294 0.000 0.627 19 A CB -0.494 18.280 19.000 -0.377 0.000 0.815 19 A HN 0.470 nan 8.150 nan 0.000 0.443 20 L N -1.081 119.882 121.223 -0.433 0.000 2.093 20 L HA -0.164 4.179 4.340 0.005 0.000 0.208 20 L C 2.565 179.314 176.870 -0.202 0.000 1.085 20 L CA 1.576 56.207 54.840 -0.348 0.000 0.755 20 L CB -0.449 41.393 42.059 -0.363 0.000 0.904 20 L HN 0.434 nan 8.230 nan 0.000 0.435 21 E N -0.176 119.923 120.200 -0.169 0.000 2.107 21 E HA -0.225 4.128 4.350 0.005 0.000 0.191 21 E C 2.263 178.804 176.600 -0.097 0.000 0.982 21 E CA 0.746 57.080 56.400 -0.111 0.000 0.809 21 E CB 0.088 29.734 29.700 -0.090 0.000 0.756 21 E HN 0.242 nan 8.360 nan 0.000 0.459 22 R N 0.048 120.483 120.500 -0.109 0.000 2.081 22 R HA -0.038 4.305 4.340 0.005 0.000 0.235 22 R C 0.052 176.301 176.300 -0.084 0.000 1.131 22 R CA 1.409 57.456 56.100 -0.088 0.000 0.960 22 R CB 0.143 30.389 30.300 -0.089 0.000 0.856 22 R HN -0.064 nan 8.270 nan 0.000 0.436 23 T N 1.952 116.442 114.554 -0.106 0.000 2.893 23 T HA 0.255 4.608 4.350 0.005 0.000 0.324 23 T C -2.247 172.398 174.700 -0.093 0.000 1.082 23 T CA -1.526 60.519 62.100 -0.093 0.000 0.983 23 T CB 1.890 70.697 68.868 -0.101 0.000 1.005 23 T HN 0.067 nan 8.240 nan 0.000 0.475 24 P HA -0.121 nan 4.420 nan 0.000 0.216 24 P C 1.438 178.706 177.300 -0.054 0.000 1.150 24 P CA 0.705 63.770 63.100 -0.058 0.000 0.843 24 P CB 0.170 31.845 31.700 -0.041 0.000 0.787 25 A N -1.361 121.428 122.820 -0.052 0.000 2.119 25 A HA -0.092 4.231 4.320 0.005 0.000 0.217 25 A C 1.986 179.532 177.584 -0.064 0.000 1.153 25 A CA 0.700 52.711 52.037 -0.043 0.000 0.692 25 A CB -1.351 17.629 19.000 -0.033 0.000 0.799 25 A HN 0.127 nan 8.150 nan 0.000 0.458 26 L N -0.009 121.152 121.223 -0.102 0.000 1.994 26 L HA -0.079 4.264 4.340 0.005 0.000 0.208 26 L C 2.660 179.435 176.870 -0.159 0.000 1.071 26 L CA 2.254 56.997 54.840 -0.162 0.000 0.745 26 L CB -0.965 40.954 42.059 -0.233 0.000 0.892 26 L HN 0.328 nan 8.230 nan 0.000 0.431 27 A N -0.458 122.310 122.820 -0.086 0.000 1.917 27 A HA -0.178 4.145 4.320 0.005 0.000 0.219 27 A C 2.295 179.940 177.584 0.103 0.000 1.182 27 A CA 1.852 53.933 52.037 0.074 0.000 0.633 27 A CB -1.686 17.377 19.000 0.105 0.000 0.819 27 A HN 0.565 nan 8.150 nan 0.000 0.448 28 G N -1.469 107.356 108.800 0.041 0.000 2.534 28 G HA2 -0.108 3.854 3.960 0.005 0.000 0.217 28 G HA3 -0.108 3.854 3.960 0.005 0.000 0.217 28 G C 1.676 176.585 174.900 0.016 0.000 1.128 28 G CA 0.705 45.834 45.100 0.049 0.000 0.784 28 G HN 0.570 nan 8.290 nan 0.000 0.542 29 R N -0.735 119.738 120.500 -0.046 0.000 2.127 29 R HA 0.272 4.615 4.340 0.005 0.000 0.217 29 R C 2.213 178.433 176.300 -0.133 0.000 1.074 29 R CA 0.300 56.371 56.100 -0.049 0.000 0.991 29 R CB -0.092 30.173 30.300 -0.059 0.000 0.895 29 R HN 0.324 nan 8.270 nan 0.000 0.450 30 L N -0.788 120.211 121.223 -0.374 0.000 2.298 30 L HA 0.185 4.528 4.340 0.005 0.000 0.209 30 L C -0.136 176.368 176.870 -0.610 0.000 1.084 30 L CA 0.363 54.740 54.840 -0.772 0.000 0.816 30 L CB 0.224 41.491 42.059 -1.320 0.000 0.967 30 L HN -0.041 nan 8.230 nan 0.000 0.460 31 F N -0.507 119.471 119.950 0.047 0.000 2.563 31 F HA 0.471 4.998 4.527 -0.000 0.000 0.316 31 F C 0.005 175.844 175.800 0.065 0.000 1.076 31 F CA -1.042 57.003 58.000 0.074 0.000 0.921 31 F CB 1.226 40.263 39.000 0.061 0.000 1.209 31 F HN -0.302 nan 8.300 nan 0.000 0.462 32 L N 1.872 123.263 121.223 0.280 0.000 2.436 32 L HA 0.207 4.550 4.340 0.005 0.000 0.265 32 L C 1.727 178.684 176.870 0.145 0.000 1.168 32 L CA -0.120 54.822 54.840 0.169 0.000 0.815 32 L CB 0.871 43.012 42.059 0.137 0.000 1.109 32 L HN 0.801 nan 8.230 nan 0.000 0.462 33 E N 1.025 121.282 120.200 0.095 0.000 2.108 33 E HA -0.313 4.040 4.350 0.005 0.000 0.203 33 E C 1.965 178.598 176.600 0.054 0.000 1.022 33 E CA 2.175 58.614 56.400 0.066 0.000 0.823 33 E CB 0.129 29.856 29.700 0.045 0.000 0.744 33 E HN 0.825 nan 8.360 nan 0.000 0.456 34 S N 0.137 115.873 115.700 0.060 0.000 2.383 34 S HA -0.211 4.262 4.470 0.005 0.000 0.229 34 S C 1.721 176.352 174.600 0.052 0.000 1.030 34 S CA 1.480 59.713 58.200 0.055 0.000 1.002 34 S CB -0.369 62.868 63.200 0.062 0.000 0.829 34 S HN 0.364 nan 8.310 nan 0.000 0.467 35 E N 1.080 121.320 120.200 0.067 0.000 2.274 35 E HA 0.095 4.448 4.350 0.005 0.000 0.194 35 E C 1.697 178.241 176.600 -0.094 0.000 0.996 35 E CA 0.756 57.167 56.400 0.019 0.000 0.840 35 E CB -0.307 29.447 29.700 0.091 0.000 0.772 35 E HN 0.535 nan 8.360 nan 0.000 0.491 36 L N 0.780 121.966 121.223 -0.062 0.000 2.599 36 L HA 0.097 4.440 4.340 0.005 0.000 0.230 36 L C 0.518 177.347 176.870 -0.069 0.000 1.141 36 L CA 0.135 54.911 54.840 -0.105 0.000 0.877 36 L CB 0.099 42.138 42.059 -0.033 0.000 1.009 36 L HN 0.026 nan 8.230 nan 0.000 0.447 37 L N -0.213 120.988 121.223 -0.038 0.000 2.334 37 L HA 0.437 4.780 4.340 0.005 0.000 0.273 37 L C -0.307 176.553 176.870 -0.016 0.000 1.013 37 L CA -0.758 54.069 54.840 -0.021 0.000 0.816 37 L CB 2.081 44.139 42.059 -0.002 0.000 1.278 37 L HN -0.099 nan 8.230 nan 0.000 0.431 38 L N 2.588 123.804 121.223 -0.013 0.000 2.418 38 L HA 0.263 4.606 4.340 0.005 0.000 0.265 38 L C -1.145 175.731 176.870 0.010 0.000 1.143 38 L CA -1.579 53.259 54.840 -0.003 0.000 0.809 38 L CB 0.643 42.698 42.059 -0.006 0.000 1.124 38 L HN 0.427 nan 8.230 nan 0.000 0.456 39 P HA -0.207 nan 4.420 nan 0.000 0.218 39 P C 1.308 178.619 177.300 0.019 0.000 1.154 39 P CA 1.691 64.806 63.100 0.026 0.000 0.872 39 P CB 0.031 31.748 31.700 0.029 0.000 0.790 40 G N -1.457 107.351 108.800 0.013 0.000 2.509 40 G HA2 0.080 4.043 3.960 0.005 0.000 0.218 40 G HA3 0.080 4.043 3.960 0.005 0.000 0.218 40 G C 1.235 176.139 174.900 0.007 0.000 1.124 40 G CA 0.965 46.071 45.100 0.009 0.000 0.776 40 G HN 0.540 nan 8.290 nan 0.000 0.547 41 G N -0.846 107.957 108.800 0.006 0.000 2.184 41 G HA2 -0.177 3.785 3.960 0.005 0.000 0.206 41 G HA3 -0.177 3.785 3.960 0.005 0.000 0.206 41 G C 0.087 174.986 174.900 -0.002 0.000 0.995 41 G CA 0.170 45.272 45.100 0.003 0.000 0.651 41 G HN 0.550 nan 8.290 nan 0.000 0.511 42 E N 0.890 121.087 120.200 -0.004 0.000 2.345 42 E HA 0.638 4.990 4.350 0.005 0.000 0.259 42 E C 0.705 177.296 176.600 -0.016 0.000 1.117 42 E CA -0.592 55.802 56.400 -0.010 0.000 0.913 42 E CB 0.462 30.156 29.700 -0.010 0.000 1.057 42 E HN 0.181 nan 8.360 nan 0.000 0.432 43 R N 1.869 122.357 120.500 -0.021 0.000 2.401 43 R HA 0.100 4.443 4.340 0.005 0.000 0.299 43 R C 0.237 176.511 176.300 -0.044 0.000 1.064 43 R CA -0.136 55.944 56.100 -0.032 0.000 1.000 43 R CB 0.166 30.448 30.300 -0.031 0.000 0.973 43 R HN 0.470 nan 8.270 nan 0.000 0.438 44 R N 1.115 121.578 120.500 -0.062 0.000 2.585 44 R HA 0.045 4.388 4.340 0.005 0.000 0.275 44 R C 0.364 176.610 176.300 -0.090 0.000 1.018 44 R CA 0.420 56.471 56.100 -0.083 0.000 1.072 44 R CB 0.456 30.682 30.300 -0.123 0.000 0.953 44 R HN 0.756 nan 8.270 nan 0.000 0.419 45 G N 1.505 110.253 108.800 -0.087 0.000 2.599 45 G HA2 0.104 4.067 3.960 0.005 0.000 0.264 45 G HA3 0.104 4.067 3.960 0.005 0.000 0.264 45 G C 0.762 175.608 174.900 -0.090 0.000 1.200 45 G CA -0.398 44.653 45.100 -0.082 0.000 0.896 45 G HN 0.591 nan 8.290 nan 0.000 0.536 46 V N 1.347 121.229 119.914 -0.054 0.000 2.255 46 V HA -0.166 3.956 4.120 0.005 0.000 0.247 46 V C 2.973 179.050 176.094 -0.028 0.000 1.051 46 V CA 3.200 65.505 62.300 0.009 0.000 1.018 46 V CB -0.875 30.966 31.823 0.029 0.000 0.641 46 V HN 0.879 nan 8.190 nan 0.000 0.445 47 A N -0.910 121.827 122.820 -0.138 0.000 1.908 47 A HA -0.226 4.097 4.320 0.005 0.000 0.218 47 A C 2.578 179.903 177.584 -0.431 0.000 1.181 47 A CA 2.530 54.403 52.037 -0.274 0.000 0.627 47 A CB -1.181 17.591 19.000 -0.380 0.000 0.818 47 A HN 0.639 nan 8.150 nan 0.000 0.445 48 S N -0.664 114.768 115.700 -0.448 0.000 2.368 48 S HA -0.077 4.396 4.470 0.005 0.000 0.225 48 S C 1.908 176.420 174.600 -0.147 0.000 1.030 48 S CA 1.388 59.422 58.200 -0.278 0.000 0.999 48 S CB -0.472 62.633 63.200 -0.159 0.000 0.844 48 S HN 0.485 nan 8.310 nan 0.000 0.459 49 L N 1.000 122.124 121.223 -0.165 0.000 2.093 49 L HA -0.030 4.313 4.340 0.005 0.000 0.208 49 L C 2.902 179.712 176.870 -0.100 0.000 1.085 49 L CA 1.125 55.844 54.840 -0.202 0.000 0.755 49 L CB -0.660 41.304 42.059 -0.158 0.000 0.904 49 L HN 0.378 nan 8.230 nan 0.000 0.435 50 A N 0.153 122.839 122.820 -0.223 0.000 1.940 50 A HA -0.202 4.121 4.320 0.005 0.000 0.219 50 A C 2.525 179.992 177.584 -0.194 0.000 1.176 50 A CA 1.814 53.515 52.037 -0.561 0.000 0.631 50 A CB -0.683 18.136 19.000 -0.302 0.000 0.814 50 A HN 0.407 nan 8.150 nan 0.000 0.446 51 A N -0.411 122.385 122.820 -0.040 0.000 1.930 51 A HA -0.124 4.199 4.320 0.005 0.000 0.217 51 A C 2.223 179.845 177.584 0.064 0.000 1.175 51 A CA 1.531 53.605 52.037 0.062 0.000 0.627 51 A CB -0.382 18.745 19.000 0.211 0.000 0.815 51 A HN 0.544 nan 8.150 nan 0.000 0.443 52 R N -1.950 118.602 120.500 0.087 0.000 2.090 52 R HA -0.027 4.316 4.340 0.005 0.000 0.228 52 R C 1.917 178.386 176.300 0.282 0.000 1.110 52 R CA 1.360 57.568 56.100 0.181 0.000 0.973 52 R CB -0.441 29.976 30.300 0.194 0.000 0.869 52 R HN 0.587 nan 8.270 nan 0.000 0.440 53 F N 1.426 121.437 119.950 0.102 0.000 2.102 53 F HA -0.155 4.376 4.527 0.007 0.000 0.298 53 F C 2.159 177.960 175.800 0.002 0.000 1.105 53 F CA 1.386 59.366 58.000 -0.034 0.000 1.239 53 F CB -0.486 38.266 39.000 -0.412 0.000 0.991 53 F HN -0.012 nan 8.300 nan 0.000 0.474 54 A N 0.499 123.263 122.820 -0.093 0.000 1.940 54 A HA -0.078 4.245 4.320 0.005 0.000 0.219 54 A C 2.432 179.962 177.584 -0.090 0.000 1.176 54 A CA 1.884 53.840 52.037 -0.136 0.000 0.631 54 A CB -1.591 17.392 19.000 -0.028 0.000 0.814 54 A HN 0.542 nan 8.150 nan 0.000 0.446 55 A N -0.164 122.645 122.820 -0.018 0.000 1.902 55 A HA -0.154 4.169 4.320 0.005 0.000 0.217 55 A C 2.114 179.690 177.584 -0.013 0.000 1.181 55 A CA 1.747 53.785 52.037 0.002 0.000 0.623 55 A CB -0.385 18.633 19.000 0.030 0.000 0.818 55 A HN 0.556 nan 8.150 nan 0.000 0.443 56 K N -0.487 119.923 120.400 0.016 0.000 2.103 56 K HA -0.080 4.243 4.320 0.005 0.000 0.204 56 K C 1.891 178.470 176.600 -0.034 0.000 1.052 56 K CA 1.114 57.428 56.287 0.045 0.000 0.945 56 K CB -0.108 32.562 32.500 0.283 0.000 0.722 56 K HN 0.431 nan 8.250 nan 0.000 0.443 57 E N 0.993 121.129 120.200 -0.107 0.000 2.051 57 E HA -0.169 4.183 4.350 0.005 0.000 0.192 57 E C 2.151 178.699 176.600 -0.086 0.000 0.991 57 E CA 1.205 57.519 56.400 -0.144 0.000 0.799 57 E CB -0.211 29.337 29.700 -0.255 0.000 0.748 57 E HN 0.284 nan 8.360 nan 0.000 0.449 58 A N 1.736 124.520 122.820 -0.060 0.000 1.908 58 A HA -0.193 4.130 4.320 0.005 0.000 0.218 58 A C 2.231 179.831 177.584 0.027 0.000 1.181 58 A CA 1.577 53.609 52.037 -0.008 0.000 0.627 58 A CB -0.616 18.389 19.000 0.008 0.000 0.818 58 A HN 0.263 nan 8.150 nan 0.000 0.445 59 L N -0.112 121.115 121.223 0.006 0.000 2.017 59 L HA -0.028 4.315 4.340 0.005 0.000 0.208 59 L C 2.541 179.428 176.870 0.028 0.000 1.073 59 L CA 2.387 57.242 54.840 0.026 0.000 0.745 59 L CB -1.427 40.540 42.059 -0.153 0.000 0.894 59 L HN 0.334 nan 8.230 nan 0.000 0.432 60 A N -0.052 122.729 122.820 -0.065 0.000 1.892 60 A HA -0.289 4.034 4.320 0.005 0.000 0.218 60 A C 2.348 179.918 177.584 -0.022 0.000 1.188 60 A CA 2.391 54.378 52.037 -0.083 0.000 0.631 60 A CB -0.675 18.219 19.000 -0.178 0.000 0.822 60 A HN 0.591 nan 8.150 nan 0.000 0.447 61 K N -0.531 119.862 120.400 -0.012 0.000 2.063 61 K HA -0.099 4.224 4.320 0.005 0.000 0.208 61 K C 2.256 178.876 176.600 0.034 0.000 1.048 61 K CA 1.156 57.446 56.287 0.005 0.000 0.928 61 K CB -0.368 32.135 32.500 0.005 0.000 0.713 61 K HN 0.468 nan 8.250 nan 0.000 0.442 62 A N 1.058 123.923 122.820 0.076 0.000 2.024 62 A HA -0.111 4.212 4.320 0.005 0.000 0.220 62 A C 1.836 179.474 177.584 0.090 0.000 1.164 62 A CA 1.244 53.341 52.037 0.101 0.000 0.643 62 A CB -0.373 18.750 19.000 0.205 0.000 0.806 62 A HN 0.202 nan 8.150 nan 0.000 0.451 63 L N -1.489 119.799 121.223 0.108 0.000 2.628 63 L HA 0.249 4.592 4.340 0.005 0.000 0.229 63 L C 1.527 178.416 176.870 0.032 0.000 1.137 63 L CA 0.423 55.316 54.840 0.088 0.000 0.909 63 L CB -0.039 42.093 42.059 0.121 0.000 1.137 63 L HN 0.553 nan 8.230 nan 0.000 0.470 64 G N 0.321 109.132 108.800 0.017 0.000 2.143 64 G HA2 -0.294 3.669 3.960 0.005 0.000 0.248 64 G HA3 -0.294 3.669 3.960 0.005 0.000 0.248 64 G C 0.704 175.596 174.900 -0.013 0.000 0.991 64 G CA 0.288 45.388 45.100 0.001 0.000 0.689 64 G HN 0.663 nan 8.290 nan 0.000 0.522 65 A N -0.708 122.097 122.820 -0.025 0.000 2.261 65 A HA 0.073 4.396 4.320 0.005 0.000 0.282 65 A C -0.218 177.334 177.584 -0.053 0.000 1.403 65 A CA 1.355 53.359 52.037 -0.055 0.000 0.753 65 A CB -1.228 17.741 19.000 -0.053 0.000 1.125 65 A HN 1.406 nan 8.150 nan 0.000 0.358 66 P HA 0.556 nan 4.420 nan 0.000 0.276 66 P C 0.338 177.601 177.300 -0.062 0.000 1.252 66 P CA 0.190 63.264 63.100 -0.043 0.000 0.802 66 P CB 0.825 32.505 31.700 -0.032 0.000 1.035 67 A N 0.272 123.063 122.820 -0.048 0.000 2.448 67 A HA 0.452 4.775 4.320 0.005 0.000 0.239 67 A C 1.330 178.877 177.584 -0.062 0.000 1.080 67 A CA 0.592 52.597 52.037 -0.054 0.000 0.779 67 A CB -1.227 17.753 19.000 -0.033 0.000 1.026 67 A HN 0.975 nan 8.150 nan 0.000 0.499 68 G N -0.536 108.221 108.800 -0.071 0.000 2.157 68 G HA2 -0.165 3.798 3.960 0.005 0.000 0.239 68 G HA3 -0.165 3.798 3.960 0.005 0.000 0.239 68 G C -0.020 174.826 174.900 -0.091 0.000 0.982 68 G CA 0.226 45.287 45.100 -0.065 0.000 0.650 68 G HN 0.753 nan 8.290 nan 0.000 0.527 69 L N 0.796 121.932 121.223 -0.144 0.000 2.326 69 L HA 0.585 4.928 4.340 0.005 0.000 0.278 69 L C 0.886 177.607 176.870 -0.248 0.000 1.092 69 L CA -0.744 53.985 54.840 -0.185 0.000 0.810 69 L CB 1.122 43.044 42.059 -0.229 0.000 1.153 69 L HN 0.026 nan 8.230 nan 0.000 0.439 70 L N 1.484 122.598 121.223 -0.181 0.000 2.307 70 L HA 0.184 4.527 4.340 0.005 0.000 0.282 70 L C 0.346 177.132 176.870 -0.140 0.000 1.051 70 L CA -0.454 54.305 54.840 -0.136 0.000 0.804 70 L CB 1.452 43.495 42.059 -0.025 0.000 1.197 70 L HN 0.694 nan 8.230 nan 0.000 0.431 71 W N 0.347 121.626 121.300 -0.034 0.000 2.342 71 W HA -0.185 4.473 4.660 -0.003 0.000 0.297 71 W C 2.459 178.957 176.519 -0.036 0.000 1.213 71 W CA 1.285 58.600 57.345 -0.050 0.000 1.251 71 W CB -0.450 28.966 29.460 -0.073 0.000 1.136 71 W HN 0.659 nan 8.180 nan 0.000 0.526 72 T N -3.405 111.267 114.554 0.197 0.000 3.160 72 T HA -0.041 4.312 4.350 0.005 0.000 0.257 72 T C 0.791 175.533 174.700 0.070 0.000 1.147 72 T CA 0.894 63.072 62.100 0.129 0.000 1.064 72 T CB -0.204 68.728 68.868 0.107 0.000 0.949 72 T HN -0.045 nan 8.240 nan 0.000 0.526 73 D N 1.477 121.896 120.400 0.032 0.000 2.349 73 D HA 0.420 5.063 4.640 0.005 0.000 0.214 73 D C 0.404 176.681 176.300 -0.039 0.000 1.063 73 D CA 0.007 54.002 54.000 -0.009 0.000 0.847 73 D CB 0.506 41.287 40.800 -0.033 0.000 0.933 73 D HN 0.599 nan 8.370 nan 0.000 0.513 74 A N 0.566 123.376 122.820 -0.016 0.000 2.355 74 A HA 0.570 4.893 4.320 0.005 0.000 0.317 74 A C -0.537 177.074 177.584 0.044 0.000 1.094 74 A CA -0.580 51.428 52.037 -0.048 0.000 0.764 74 A CB 1.823 20.770 19.000 -0.088 0.000 1.230 74 A HN -0.028 nan 8.150 nan 0.000 0.448 75 E N 2.287 122.515 120.200 0.048 0.000 2.246 75 E HA 0.517 4.870 4.350 0.005 0.000 0.266 75 E C -1.696 175.002 176.600 0.164 0.000 0.880 75 E CA -0.515 55.965 56.400 0.133 0.000 0.762 75 E CB 1.891 31.674 29.700 0.137 0.000 1.180 75 E HN 0.404 nan 8.360 nan 0.000 0.416 76 V N 6.435 126.446 119.914 0.162 0.000 2.406 76 V HA 0.365 4.488 4.120 0.005 0.000 0.272 76 V C 0.089 176.295 176.094 0.187 0.000 1.043 76 V CA -0.394 61.972 62.300 0.110 0.000 0.915 76 V CB 0.111 31.976 31.823 0.070 0.000 0.988 76 V HN 0.548 nan 8.190 nan 0.000 0.466 77 W N 4.180 125.489 121.300 0.014 0.000 2.958 77 W HA 0.906 5.574 4.660 0.013 0.000 0.339 77 W C -1.647 174.881 176.519 0.016 0.000 1.174 77 W CA -1.290 56.064 57.345 0.014 0.000 1.064 77 W CB 1.246 30.713 29.460 0.011 0.000 1.471 77 W HN 0.250 nan 8.180 nan 0.000 0.599 78 V N 1.498 121.528 119.914 0.193 0.000 2.569 78 V HA 0.153 4.276 4.120 0.005 0.000 0.301 78 V C -0.061 176.075 176.094 0.071 0.000 1.044 78 V CA -0.873 61.411 62.300 -0.027 0.000 0.874 78 V CB 1.529 33.373 31.823 0.035 0.000 1.002 78 V HN 0.528 nan 8.190 nan 0.000 0.424 79 E N 2.181 122.307 120.200 -0.122 0.000 2.422 79 E HA 0.261 4.614 4.350 0.005 0.000 0.260 79 E C 1.354 177.997 176.600 0.072 0.000 1.108 79 E CA 0.363 56.785 56.400 0.036 0.000 0.943 79 E CB 1.055 30.723 29.700 -0.054 0.000 0.961 79 E HN 0.820 nan 8.360 nan 0.000 0.443 80 A N 2.713 125.596 122.820 0.104 0.000 1.927 80 A HA -0.231 4.092 4.320 0.005 0.000 0.220 80 A C 2.083 179.691 177.584 0.040 0.000 1.185 80 A CA 2.223 54.303 52.037 0.071 0.000 0.639 80 A CB -1.166 17.875 19.000 0.068 0.000 0.820 80 A HN 0.789 nan 8.150 nan 0.000 0.451 81 G N -2.493 106.323 108.800 0.027 0.000 2.509 81 G HA2 0.286 4.249 3.960 0.005 0.000 0.218 81 G HA3 0.286 4.249 3.960 0.005 0.000 0.218 81 G C 1.243 176.141 174.900 -0.004 0.000 1.124 81 G CA 1.059 46.165 45.100 0.010 0.000 0.776 81 G HN 1.796 nan 8.290 nan 0.000 0.547 82 G N -0.561 108.233 108.800 -0.011 0.000 2.211 82 G HA2 -0.224 3.739 3.960 0.005 0.000 0.201 82 G HA3 -0.224 3.739 3.960 0.005 0.000 0.201 82 G C 0.532 175.400 174.900 -0.054 0.000 0.997 82 G CA 0.226 45.313 45.100 -0.022 0.000 0.652 82 G HN 0.836 nan 8.290 nan 0.000 0.500 83 R N 1.918 122.371 120.500 -0.079 0.000 2.401 83 R HA 0.467 4.809 4.340 0.005 0.000 0.299 83 R C -2.177 174.006 176.300 -0.195 0.000 1.064 83 R CA -0.852 55.179 56.100 -0.113 0.000 1.000 83 R CB 0.607 30.845 30.300 -0.103 0.000 0.973 83 R HN 0.168 nan 8.270 nan 0.000 0.438 84 P HA 0.142 nan 4.420 nan 0.000 0.271 84 P C -1.076 176.016 177.300 -0.347 0.000 1.218 84 P CA -0.136 62.828 63.100 -0.226 0.000 0.780 84 P CB 0.908 32.536 31.700 -0.120 0.000 0.901 85 R N 1.651 121.818 120.500 -0.556 0.000 2.771 85 R HA 0.576 4.919 4.340 0.005 0.000 0.274 85 R C -0.482 175.563 176.300 -0.425 0.000 0.987 85 R CA -1.067 54.633 56.100 -0.667 0.000 0.908 85 R CB 1.486 30.861 30.300 -1.542 0.000 1.213 85 R HN 0.490 nan 8.270 nan 0.000 0.468 86 L N 1.700 122.831 121.223 -0.154 0.000 2.317 86 L HA 0.595 4.938 4.340 0.005 0.000 0.281 86 L C 0.327 177.256 176.870 0.099 0.000 1.024 86 L CA -0.714 54.090 54.840 -0.060 0.000 0.810 86 L CB 1.590 43.519 42.059 -0.217 0.000 1.240 86 L HN 0.319 nan 8.230 nan 0.000 0.427 87 R N 2.807 123.392 120.500 0.141 0.000 2.513 87 R HA 0.692 5.035 4.340 0.005 0.000 0.301 87 R C -1.420 174.846 176.300 -0.057 0.000 0.968 87 R CA -0.571 55.602 56.100 0.122 0.000 0.872 87 R CB 1.975 32.379 30.300 0.173 0.000 1.177 87 R HN 0.498 nan 8.270 nan 0.000 0.444 88 V N 0.783 120.632 119.914 -0.108 0.000 2.628 88 V HA 0.794 4.917 4.120 0.005 0.000 0.306 88 V C -0.324 175.748 176.094 -0.037 0.000 1.045 88 V CA -0.388 61.831 62.300 -0.136 0.000 0.905 88 V CB 1.565 33.238 31.823 -0.249 0.000 0.997 88 V HN 0.958 nan 8.190 nan 0.000 0.436 89 T N 0.458 114.992 114.554 -0.033 0.000 2.804 89 T HA 0.874 5.227 4.350 0.005 0.000 0.290 89 T C 0.860 175.554 174.700 -0.010 0.000 1.099 89 T CA 0.173 62.267 62.100 -0.010 0.000 1.011 89 T CB 1.086 69.948 68.868 -0.009 0.000 1.291 89 T HN 2.364 nan 8.240 nan 0.000 0.523 90 G N 1.439 110.237 108.800 -0.003 0.000 2.685 90 G HA2 -0.414 3.549 3.960 0.005 0.000 0.329 90 G HA3 -0.414 3.549 3.960 0.005 0.000 0.329 90 G C 1.318 176.213 174.900 -0.008 0.000 1.271 90 G CA 2.755 47.852 45.100 -0.005 0.000 1.003 90 G HN 2.005 nan 8.290 nan 0.000 0.549 91 T N -1.427 113.115 114.554 -0.020 0.000 2.746 91 T HA -0.002 4.351 4.350 0.005 0.000 0.267 91 T C 2.370 177.052 174.700 -0.029 0.000 1.039 91 T CA 2.968 65.051 62.100 -0.027 0.000 1.142 91 T CB -0.570 68.271 68.868 -0.046 0.000 0.866 91 T HN 0.797 nan 8.240 nan 0.000 0.444 92 V N 2.348 122.235 119.914 -0.044 0.000 2.307 92 V HA -0.034 4.089 4.120 0.005 0.000 0.245 92 V C 3.293 179.397 176.094 0.016 0.000 1.045 92 V CA 1.581 63.853 62.300 -0.046 0.000 1.024 92 V CB -1.478 30.278 31.823 -0.111 0.000 0.651 92 V HN 0.686 nan 8.190 nan 0.000 0.449 93 A N 0.079 122.910 122.820 0.018 0.000 1.902 93 A HA -0.120 4.203 4.320 0.005 0.000 0.217 93 A C 2.431 180.056 177.584 0.068 0.000 1.181 93 A CA 2.096 54.174 52.037 0.069 0.000 0.623 93 A CB -0.788 18.241 19.000 0.049 0.000 0.818 93 A HN 0.570 nan 8.150 nan 0.000 0.443 94 A N -0.087 122.755 122.820 0.035 0.000 1.902 94 A HA -0.172 4.151 4.320 0.005 0.000 0.217 94 A C 2.185 179.790 177.584 0.034 0.000 1.181 94 A CA 2.211 54.265 52.037 0.028 0.000 0.623 94 A CB -0.437 18.570 19.000 0.012 0.000 0.818 94 A HN 0.483 nan 8.150 nan 0.000 0.443 95 R N 0.287 120.808 120.500 0.035 0.000 2.075 95 R HA 0.026 4.369 4.340 0.005 0.000 0.232 95 R C 2.089 178.431 176.300 0.071 0.000 1.126 95 R CA 1.926 58.049 56.100 0.038 0.000 0.963 95 R CB -0.987 29.329 30.300 0.027 0.000 0.858 95 R HN 0.365 nan 8.270 nan 0.000 0.435 96 A N 0.331 123.226 122.820 0.125 0.000 1.940 96 A HA -0.048 4.274 4.320 0.005 0.000 0.219 96 A C 2.378 180.012 177.584 0.083 0.000 1.176 96 A CA 1.848 53.990 52.037 0.175 0.000 0.631 96 A CB -1.037 18.179 19.000 0.360 0.000 0.814 96 A HN 0.501 nan 8.150 nan 0.000 0.446 97 A N -0.260 122.601 122.820 0.069 0.000 1.930 97 A HA -0.123 4.200 4.320 0.005 0.000 0.217 97 A C 1.850 179.445 177.584 0.018 0.000 1.175 97 A CA 1.452 53.511 52.037 0.037 0.000 0.627 97 A CB -0.512 18.509 19.000 0.036 0.000 0.815 97 A HN 0.631 nan 8.150 nan 0.000 0.443 98 E N -0.174 120.037 120.200 0.019 0.000 2.130 98 E HA -0.180 4.173 4.350 0.005 0.000 0.196 98 E C 1.524 178.124 176.600 -0.000 0.000 0.998 98 E CA 1.307 57.712 56.400 0.008 0.000 0.806 98 E CB -0.259 29.446 29.700 0.008 0.000 0.738 98 E HN 0.639 nan 8.360 nan 0.000 0.459 99 L N -1.032 120.190 121.223 -0.000 0.000 2.585 99 L HA 0.193 4.536 4.340 0.005 0.000 0.226 99 L C 1.263 178.112 176.870 -0.036 0.000 1.113 99 L CA 0.313 55.142 54.840 -0.018 0.000 0.876 99 L CB 0.266 42.313 42.059 -0.020 0.000 1.072 99 L HN 0.276 nan 8.230 nan 0.000 0.468 100 G N 0.804 109.586 108.800 -0.030 0.000 2.149 100 G HA2 -0.229 3.734 3.960 0.005 0.000 0.235 100 G HA3 -0.229 3.734 3.960 0.005 0.000 0.235 100 G C 0.117 174.972 174.900 -0.076 0.000 1.018 100 G CA -0.082 44.994 45.100 -0.041 0.000 0.728 100 G HN 0.077 nan 8.290 nan 0.000 0.508 101 V N 0.345 120.199 119.914 -0.099 0.000 2.479 101 V HA 0.482 4.605 4.120 0.005 0.000 0.281 101 V C 1.425 177.420 176.094 -0.165 0.000 1.031 101 V CA 1.032 63.201 62.300 -0.219 0.000 1.038 101 V CB 1.005 32.605 31.823 -0.371 0.000 0.981 101 V HN 0.877 nan 8.190 nan 0.000 0.478 102 A N 4.039 126.746 122.820 -0.189 0.000 2.035 102 A HA 0.366 4.689 4.320 0.005 0.000 0.208 102 A C 1.110 178.615 177.584 -0.131 0.000 1.206 102 A CA 0.509 52.483 52.037 -0.105 0.000 0.773 102 A CB 0.372 19.336 19.000 -0.060 0.000 0.878 102 A HN 0.673 nan 8.150 nan 0.000 0.469 103 S N -1.638 113.890 115.700 -0.287 0.000 2.536 103 S HA 0.597 5.070 4.470 0.005 0.000 0.287 103 S C -2.117 172.123 174.600 -0.599 0.000 1.101 103 S CA -0.505 57.516 58.200 -0.297 0.000 0.950 103 S CB 0.707 63.794 63.200 -0.190 0.000 1.056 103 S HN 0.323 nan 8.310 nan 0.000 0.481 104 W N 2.152 123.243 121.300 -0.348 0.000 2.702 104 W HA 0.530 5.187 4.660 -0.006 0.000 0.331 104 W C -0.575 175.619 176.519 -0.540 0.000 1.049 104 W CA -0.520 56.639 57.345 -0.310 0.000 1.230 104 W CB 1.306 30.691 29.460 -0.125 0.000 1.408 104 W HN 0.682 nan 8.180 nan 0.000 0.492 105 H N 1.352 120.555 119.070 0.221 0.000 2.609 105 H HA 0.638 5.194 4.556 0.001 0.000 0.344 105 H C -0.874 174.520 175.328 0.109 0.000 1.040 105 H CA -0.913 55.202 56.048 0.111 0.000 1.216 105 H CB 2.087 31.876 29.762 0.045 0.000 1.529 105 H HN 0.235 nan 8.280 nan 0.000 0.519 106 V N 2.404 122.406 119.914 0.147 0.000 2.962 106 V HA 0.749 4.872 4.120 0.005 0.000 0.313 106 V C -0.968 175.148 176.094 0.037 0.000 1.099 106 V CA -0.358 61.992 62.300 0.084 0.000 0.971 106 V CB 2.303 34.148 31.823 0.037 0.000 1.028 106 V HN 0.750 nan 8.190 nan 0.000 0.430 107 S N 4.577 120.290 115.700 0.022 0.000 2.546 107 S HA 0.822 5.295 4.470 0.005 0.000 0.274 107 S C -1.582 173.009 174.600 -0.015 0.000 1.121 107 S CA -0.612 57.584 58.200 -0.007 0.000 0.887 107 S CB 1.465 64.661 63.200 -0.008 0.000 1.094 107 S HN 0.722 nan 8.310 nan 0.000 0.474 108 L N 2.314 123.514 121.223 -0.038 0.000 2.370 108 L HA 0.801 5.144 4.340 0.005 0.000 0.266 108 L C -0.462 176.346 176.870 -0.103 0.000 1.002 108 L CA -0.769 54.044 54.840 -0.044 0.000 0.818 108 L CB 2.209 44.252 42.059 -0.027 0.000 1.325 108 L HN 0.639 nan 8.230 nan 0.000 0.418 109 S N 0.379 116.015 115.700 -0.106 0.000 2.546 109 S HA 0.684 5.157 4.470 0.005 0.000 0.272 109 S C -1.646 172.879 174.600 -0.125 0.000 1.140 109 S CA -0.617 57.480 58.200 -0.172 0.000 0.920 109 S CB 0.981 64.132 63.200 -0.083 0.000 1.083 109 S HN 0.763 nan 8.310 nan 0.000 0.476 110 H N 1.127 120.192 119.070 -0.008 0.000 3.108 110 H HA 0.843 5.403 4.556 0.006 0.000 0.329 110 H C -1.259 174.068 175.328 -0.002 0.000 0.978 110 H CA -0.670 55.375 56.048 -0.005 0.000 1.413 110 H CB 1.201 30.957 29.762 -0.009 0.000 1.670 110 H HN 0.389 nan 8.280 nan 0.000 0.512 111 D N 1.867 122.330 120.400 0.106 0.000 2.622 111 D HA 0.473 5.116 4.640 0.005 0.000 0.255 111 D C 0.129 176.460 176.300 0.053 0.000 1.246 111 D CA 0.244 54.285 54.000 0.067 0.000 0.795 111 D CB 1.907 42.722 40.800 0.026 0.000 1.369 111 D HN 0.933 nan 8.370 nan 0.000 0.425 112 A N 0.706 123.551 122.820 0.041 0.000 2.799 112 A HA 0.046 4.369 4.320 0.005 0.000 0.287 112 A C 1.484 179.090 177.584 0.036 0.000 1.484 112 A CA 2.230 54.286 52.037 0.032 0.000 0.813 112 A CB -2.222 16.793 19.000 0.025 0.000 1.009 112 A HN 1.864 nan 8.150 nan 0.000 0.545 113 G N -2.007 106.818 108.800 0.043 0.000 2.175 113 G HA2 -0.197 3.766 3.960 0.005 0.000 0.265 113 G HA3 -0.197 3.766 3.960 0.005 0.000 0.265 113 G C 0.294 175.223 174.900 0.049 0.000 0.979 113 G CA 1.105 46.230 45.100 0.042 0.000 0.663 113 G HN 2.488 nan 8.290 nan 0.000 0.533 114 I N -2.510 118.093 120.570 0.055 0.000 2.474 114 I HA 0.874 5.047 4.170 0.005 0.000 0.294 114 I C 0.125 176.286 176.117 0.074 0.000 1.005 114 I CA -1.066 60.268 61.300 0.057 0.000 1.113 114 I CB 2.270 40.298 38.000 0.047 0.000 1.289 114 I HN 0.315 nan 8.210 nan 0.000 0.436 115 A N 4.384 127.246 122.820 0.070 0.000 2.276 115 A HA 0.788 5.111 4.320 0.005 0.000 0.316 115 A C -0.244 177.372 177.584 0.053 0.000 1.229 115 A CA -0.426 51.662 52.037 0.086 0.000 0.851 115 A CB 0.798 19.834 19.000 0.060 0.000 1.165 115 A HN 0.780 nan 8.150 nan 0.000 0.513 116 S N 0.223 115.948 115.700 0.042 0.000 2.536 116 S HA 0.862 5.335 4.470 0.005 0.000 0.298 116 S C -0.320 174.287 174.600 0.012 0.000 1.083 116 S CA -0.160 58.053 58.200 0.021 0.000 0.995 116 S CB 1.868 65.075 63.200 0.013 0.000 1.058 116 S HN 1.528 nan 8.310 nan 0.000 0.488 117 A N 1.278 124.103 122.820 0.008 0.000 2.515 117 A HA 0.842 5.165 4.320 0.005 0.000 0.298 117 A C -1.287 176.304 177.584 0.013 0.000 1.059 117 A CA -0.747 51.295 52.037 0.008 0.000 0.698 117 A CB 1.554 20.558 19.000 0.007 0.000 1.289 117 A HN 0.732 nan 8.150 nan 0.000 0.404 118 V N 2.238 122.164 119.914 0.020 0.000 2.680 118 V HA 0.785 4.908 4.120 0.005 0.000 0.309 118 V C -1.172 174.958 176.094 0.061 0.000 1.052 118 V CA -0.380 61.940 62.300 0.033 0.000 0.908 118 V CB 1.826 33.664 31.823 0.025 0.000 1.001 118 V HN 0.897 nan 8.190 nan 0.000 0.431 119 V N 7.358 127.324 119.914 0.086 0.000 2.709 119 V HA 0.587 4.710 4.120 0.005 0.000 0.308 119 V C -0.563 175.626 176.094 0.159 0.000 1.062 119 V CA -0.459 61.932 62.300 0.153 0.000 0.901 119 V CB 1.936 33.871 31.823 0.188 0.000 1.003 119 V HN 0.759 nan 8.190 nan 0.000 0.425 120 I N 3.273 123.958 120.570 0.192 0.000 2.465 120 I HA 0.776 4.948 4.170 0.005 0.000 0.291 120 I C 0.089 176.240 176.117 0.056 0.000 1.014 120 I CA -0.713 60.662 61.300 0.125 0.000 1.093 120 I CB 2.101 40.169 38.000 0.113 0.000 1.267 120 I HN 0.686 nan 8.210 nan 0.000 0.431 121 A N 5.465 128.199 122.820 -0.142 0.000 2.304 121 A HA 0.686 5.009 4.320 0.005 0.000 0.323 121 A C -0.633 176.750 177.584 -0.335 0.000 1.195 121 A CA -0.379 51.324 52.037 -0.558 0.000 0.826 121 A CB 1.123 19.683 19.000 -0.734 0.000 1.184 121 A HN 0.786 nan 8.150 nan 0.000 0.496 122 E N 1.427 121.415 120.200 -0.354 0.000 2.288 122 E HA 0.690 5.042 4.350 0.005 0.000 0.268 122 E C -0.161 176.323 176.600 -0.193 0.000 0.885 122 E CA -0.487 55.813 56.400 -0.167 0.000 0.767 122 E CB 2.240 31.943 29.700 0.004 0.000 1.220 122 E HN 1.039 nan 8.360 nan 0.000 0.427 123 G N 0.000 108.727 108.800 -0.121 0.000 5.446 123 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 123 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 123 G CA 0.000 45.040 45.100 -0.099 0.000 0.502 123 G HN 0.000 nan 8.290 nan 0.000 0.925