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 3m7a_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXXXXXGTK TAAEAAAPAV HPVSGLQIVP DATA SEQUENCE VTVTGTSGRH VFRSELARTS AEQAKGLXFR TELGDEEGXI FLRNPPDXAT DATA SEQUENCE FWXRNTVIPL DIIFVGLDRR VXNIAANAVP YDETPLPAAG PTLAVLEING DATA SEQUENCE GLAARLGIKP GDKVEW 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 0 G C 0.000 174.888 174.900 -0.020 0.000 0.946 0 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 28 T N -1.371 113.165 114.554 -0.030 0.000 2.928 28 T HA 0.338 4.689 4.350 0.002 0.000 0.305 28 T C 0.395 175.078 174.700 -0.029 0.000 1.035 28 T CA -0.149 61.935 62.100 -0.027 0.000 1.145 28 T CB 1.294 70.145 68.868 -0.028 0.000 0.963 28 T HN 0.641 nan 8.240 nan 0.000 0.545 29 K N 2.992 123.378 120.400 -0.023 0.000 2.228 29 K HA 0.127 4.448 4.320 0.002 0.000 0.284 29 K C -0.287 176.299 176.600 -0.024 0.000 1.088 29 K CA -0.326 55.948 56.287 -0.022 0.000 0.941 29 K CB -0.274 32.216 32.500 -0.016 0.000 1.158 29 K HN 0.689 nan 8.250 nan 0.000 0.438 30 T N 3.564 118.099 114.554 -0.031 0.000 2.799 30 T HA 0.062 4.413 4.350 0.002 0.000 0.296 30 T C 1.475 176.159 174.700 -0.026 0.000 0.947 30 T CA -0.054 62.025 62.100 -0.035 0.000 1.141 30 T CB 1.397 70.235 68.868 -0.051 0.000 0.891 30 T HN 0.684 nan 8.240 nan 0.000 0.533 31 A N 3.889 126.696 122.820 -0.021 0.000 1.917 31 A HA -0.052 4.269 4.320 0.002 0.000 0.219 31 A C 2.538 180.115 177.584 -0.012 0.000 1.182 31 A CA 1.823 53.852 52.037 -0.014 0.000 0.633 31 A CB -1.003 17.990 19.000 -0.012 0.000 0.819 31 A HN 0.934 nan 8.150 nan 0.000 0.448 32 A N -0.756 122.054 122.820 -0.018 0.000 1.972 32 A HA -0.160 4.161 4.320 0.002 0.000 0.219 32 A C 1.999 179.580 177.584 -0.005 0.000 1.169 32 A CA 1.802 53.832 52.037 -0.012 0.000 0.635 32 A CB -0.422 18.562 19.000 -0.028 0.000 0.810 32 A HN 0.700 nan 8.150 nan 0.000 0.446 33 E N -0.501 119.691 120.200 -0.013 0.000 2.112 33 E HA 0.050 4.402 4.350 0.002 0.000 0.190 33 E C 1.884 178.487 176.600 0.006 0.000 0.979 33 E CA 0.705 57.104 56.400 -0.002 0.000 0.814 33 E CB -0.141 29.552 29.700 -0.012 0.000 0.762 33 E HN 0.531 nan 8.360 nan 0.000 0.460 34 A N 0.792 123.612 122.820 -0.000 0.000 2.169 34 A HA 0.361 4.682 4.320 0.002 0.000 0.212 34 A C 1.139 178.727 177.584 0.006 0.000 1.153 34 A CA 0.508 52.546 52.037 0.002 0.000 0.756 34 A CB -0.172 18.826 19.000 -0.003 0.000 0.813 34 A HN 0.299 nan 8.150 nan 0.000 0.471 35 A N 0.294 123.118 122.820 0.008 0.000 2.498 35 A HA 0.523 4.844 4.320 0.002 0.000 0.239 35 A C 0.888 178.481 177.584 0.015 0.000 1.068 35 A CA 0.189 52.232 52.037 0.009 0.000 0.766 35 A CB -0.281 18.725 19.000 0.010 0.000 1.003 35 A HN 1.286 nan 8.150 nan 0.000 0.497 36 A N 3.383 126.210 122.820 0.012 0.000 2.406 36 A HA 0.544 4.865 4.320 0.002 0.000 0.243 36 A C -1.967 175.629 177.584 0.019 0.000 1.082 36 A CA -0.978 51.067 52.037 0.015 0.000 0.786 36 A CB -0.847 18.159 19.000 0.010 0.000 1.029 36 A HN 0.719 nan 8.150 nan 0.000 0.495 37 P HA 0.389 nan 4.420 nan 0.000 0.265 37 P C -0.249 177.064 177.300 0.023 0.000 1.187 37 P CA 0.654 63.771 63.100 0.027 0.000 0.766 37 P CB 0.714 32.430 31.700 0.026 0.000 0.820 38 A N 1.850 124.686 122.820 0.027 0.000 2.533 38 A HA 0.748 5.070 4.320 0.002 0.000 0.293 38 A C -0.932 176.669 177.584 0.028 0.000 1.228 38 A CA -0.447 51.602 52.037 0.020 0.000 0.689 38 A CB 1.199 20.206 19.000 0.011 0.000 1.303 38 A HN 0.439 nan 8.150 nan 0.000 0.444 39 V N -1.458 118.470 119.914 0.023 0.000 2.604 39 V HA 0.613 4.734 4.120 0.002 0.000 0.305 39 V C -0.149 175.972 176.094 0.045 0.000 1.043 39 V CA -0.670 61.654 62.300 0.040 0.000 0.888 39 V CB 1.413 33.253 31.823 0.029 0.000 0.995 39 V HN 1.002 nan 8.190 nan 0.000 0.429 40 H N 6.641 125.708 119.070 -0.005 0.000 2.683 40 H HA 0.359 4.916 4.556 0.001 0.000 0.339 40 H C -1.830 173.498 175.328 -0.001 0.000 1.081 40 H CA -1.251 54.795 56.048 -0.004 0.000 1.432 40 H CB 2.407 32.162 29.762 -0.011 0.000 1.462 40 H HN 0.592 nan 8.280 nan 0.000 0.557 41 P HA -0.078 nan 4.420 nan 0.000 0.229 41 P C 1.168 178.508 177.300 0.067 0.000 1.160 41 P CA 0.417 63.475 63.100 -0.069 0.000 0.777 41 P CB 0.744 32.359 31.700 -0.141 0.000 0.814 42 V N 0.785 120.869 119.914 0.284 0.000 2.490 42 V HA -0.076 4.045 4.120 0.002 0.000 0.238 42 V C 2.728 178.923 176.094 0.169 0.000 1.056 42 V CA 2.177 64.620 62.300 0.237 0.000 1.075 42 V CB -1.099 30.888 31.823 0.274 0.000 0.746 42 V HN 0.237 nan 8.190 nan 0.000 0.479 43 S N 0.058 115.865 115.700 0.179 0.000 2.478 43 S HA 0.198 4.669 4.470 0.002 0.000 0.222 43 S C 1.789 176.417 174.600 0.048 0.000 1.008 43 S CA 0.904 59.127 58.200 0.039 0.000 0.928 43 S CB 0.469 63.613 63.200 -0.093 0.000 0.781 43 S HN 1.213 nan 8.310 nan 0.000 0.518 44 G N 1.149 110.003 108.800 0.091 0.000 2.189 44 G HA2 -0.253 3.708 3.960 0.002 0.000 0.267 44 G HA3 -0.253 3.708 3.960 0.002 0.000 0.267 44 G C 0.015 174.939 174.900 0.041 0.000 0.975 44 G CA 0.560 45.695 45.100 0.059 0.000 0.644 44 G HN 0.559 nan 8.290 nan 0.000 0.537 45 L N 0.248 121.490 121.223 0.031 0.000 2.436 45 L HA 0.335 4.676 4.340 0.002 0.000 0.265 45 L C 1.249 178.135 176.870 0.025 0.000 1.168 45 L CA -0.516 54.321 54.840 -0.004 0.000 0.815 45 L CB 0.712 42.730 42.059 -0.068 0.000 1.109 45 L HN 0.318 nan 8.230 nan 0.000 0.462 46 Q N 1.684 121.489 119.800 0.008 0.000 2.361 46 Q HA 0.241 4.583 4.340 0.002 0.000 0.276 46 Q C -0.957 175.059 176.000 0.025 0.000 1.022 46 Q CA 0.079 55.894 55.803 0.021 0.000 0.898 46 Q CB 0.702 29.449 28.738 0.015 0.000 1.246 46 Q HN 0.424 nan 8.270 nan 0.000 0.410 47 I N 4.636 125.234 120.570 0.047 0.000 2.339 47 I HA 0.312 4.483 4.170 0.002 0.000 0.290 47 I C -0.446 175.702 176.117 0.053 0.000 0.994 47 I CA -0.810 60.524 61.300 0.057 0.000 1.191 47 I CB 1.468 39.517 38.000 0.082 0.000 1.343 47 I HN 0.386 nan 8.210 nan 0.000 0.458 48 V N 4.611 124.560 119.914 0.059 0.000 2.823 48 V HA 0.701 4.822 4.120 0.002 0.000 0.312 48 V C -2.743 173.409 176.094 0.097 0.000 1.072 48 V CA -2.491 59.856 62.300 0.077 0.000 0.937 48 V CB 1.761 33.640 31.823 0.094 0.000 1.013 48 V HN 0.460 nan 8.190 nan 0.000 0.430 49 P HA 0.317 nan 4.420 nan 0.000 0.276 49 P C -0.758 176.640 177.300 0.163 0.000 1.235 49 P CA 0.030 63.197 63.100 0.111 0.000 0.772 49 P CB 1.451 33.197 31.700 0.077 0.000 0.871 50 V N 3.772 123.806 119.914 0.200 0.000 2.540 50 V HA 0.459 4.580 4.120 0.002 0.000 0.302 50 V C 0.603 176.862 176.094 0.275 0.000 1.035 50 V CA -0.379 62.082 62.300 0.267 0.000 0.873 50 V CB 1.895 33.874 31.823 0.260 0.000 0.992 50 V HN 0.716 nan 8.190 nan 0.000 0.428 51 T N 1.632 116.331 114.554 0.241 0.000 2.885 51 T HA 0.827 5.178 4.350 0.002 0.000 0.285 51 T C -0.824 174.023 174.700 0.245 0.000 1.019 51 T CA -0.762 61.456 62.100 0.197 0.000 1.010 51 T CB 1.876 70.801 68.868 0.095 0.000 1.022 51 T HN 0.329 nan 8.240 nan 0.000 0.466 52 V N 2.492 122.570 119.914 0.274 0.000 2.483 52 V HA 0.610 4.731 4.120 0.002 0.000 0.297 52 V C -0.229 175.999 176.094 0.224 0.000 1.027 52 V CA -0.673 61.791 62.300 0.273 0.000 0.855 52 V CB 1.743 33.777 31.823 0.351 0.000 0.995 52 V HN 1.174 nan 8.190 nan 0.000 0.424 53 T N 3.477 118.117 114.554 0.144 0.000 2.841 53 T HA 0.838 5.189 4.350 0.002 0.000 0.285 53 T C 0.291 175.041 174.700 0.084 0.000 0.991 53 T CA -0.186 61.961 62.100 0.079 0.000 0.966 53 T CB 1.871 70.756 68.868 0.029 0.000 0.962 53 T HN 1.051 nan 8.240 nan 0.000 0.438 54 G N 0.947 109.795 108.800 0.079 0.000 2.753 54 G HA2 0.436 4.397 3.960 0.002 0.000 0.303 54 G HA3 0.436 4.397 3.960 0.002 0.000 0.303 54 G C 0.719 175.650 174.900 0.053 0.000 1.242 54 G CA -0.448 44.695 45.100 0.071 0.000 0.810 54 G HN 0.441 nan 8.290 nan 0.000 0.515 55 T N 1.001 115.587 114.554 0.054 0.000 2.833 55 T HA -0.110 4.241 4.350 0.002 0.000 0.269 55 T C 2.719 177.448 174.700 0.048 0.000 1.054 55 T CA 2.352 64.476 62.100 0.040 0.000 1.135 55 T CB -0.350 68.540 68.868 0.037 0.000 0.869 55 T HN 0.738 nan 8.240 nan 0.000 0.466 56 S N 0.279 116.032 115.700 0.090 0.000 2.474 56 S HA 0.341 4.812 4.470 0.002 0.000 0.235 56 S C 1.249 175.887 174.600 0.065 0.000 0.997 56 S CA 0.516 58.788 58.200 0.121 0.000 0.949 56 S CB -0.282 63.051 63.200 0.221 0.000 0.766 56 S HN 0.827 nan 8.310 nan 0.000 0.517 57 G N 0.630 109.422 108.800 -0.013 0.000 2.298 57 G HA2 0.096 4.057 3.960 0.002 0.000 0.309 57 G HA3 0.096 4.057 3.960 0.002 0.000 0.309 57 G C -1.246 173.462 174.900 -0.320 0.000 1.279 57 G CA -0.668 44.331 45.100 -0.168 0.000 1.042 57 G HN 0.506 nan 8.290 nan 0.000 0.480 58 R N 0.455 120.706 120.500 -0.414 0.000 2.387 58 R HA 0.603 4.944 4.340 0.002 0.000 0.314 58 R C -0.884 175.089 176.300 -0.545 0.000 0.958 58 R CA -0.736 55.155 56.100 -0.349 0.000 0.846 58 R CB 0.568 30.768 30.300 -0.167 0.000 1.147 58 R HN 0.671 nan 8.270 nan 0.000 0.447 59 H N 3.154 122.195 119.070 -0.049 0.000 2.495 59 H HA 0.362 4.919 4.556 0.002 0.000 0.348 59 H C -0.739 174.401 175.328 -0.313 0.000 1.113 59 H CA -0.732 55.202 56.048 -0.190 0.000 1.195 59 H CB 2.127 31.837 29.762 -0.088 0.000 1.521 59 H HN 0.223 nan 8.280 nan 0.000 0.509 60 V N 4.242 123.890 119.914 -0.444 0.000 2.540 60 V HA 0.323 4.445 4.120 0.002 0.000 0.302 60 V C -0.780 174.930 176.094 -0.640 0.000 1.035 60 V CA -0.695 61.394 62.300 -0.352 0.000 0.873 60 V CB 1.135 32.858 31.823 -0.167 0.000 0.992 60 V HN 0.501 nan 8.190 nan 0.000 0.428 61 F N 2.832 122.823 119.950 0.068 0.000 2.499 61 F HA 0.550 5.078 4.527 0.002 0.000 0.333 61 F C 0.603 176.431 175.800 0.046 0.000 1.138 61 F CA -0.800 57.230 58.000 0.051 0.000 0.945 61 F CB 1.629 40.653 39.000 0.041 0.000 1.181 61 F HN 0.257 nan 8.300 nan 0.000 0.435 62 R N 2.260 122.864 120.500 0.173 0.000 2.343 62 R HA 0.386 4.727 4.340 0.002 0.000 0.326 62 R C -0.631 175.749 176.300 0.133 0.000 1.055 62 R CA -0.029 56.146 56.100 0.126 0.000 0.961 62 R CB 0.539 30.892 30.300 0.088 0.000 0.978 62 R HN 0.532 nan 8.270 nan 0.000 0.443 63 S N 2.525 118.287 115.700 0.104 0.000 2.502 63 S HA 0.178 4.649 4.470 0.002 0.000 0.304 63 S C -0.486 174.113 174.600 -0.001 0.000 1.097 63 S CA -0.909 57.321 58.200 0.050 0.000 1.045 63 S CB 2.020 65.241 63.200 0.035 0.000 1.019 63 S HN 0.461 nan 8.310 nan 0.000 0.481 64 E N 1.308 121.474 120.200 -0.056 0.000 2.384 64 E HA 0.116 4.467 4.350 0.002 0.000 0.266 64 E C -0.773 175.721 176.600 -0.178 0.000 1.012 64 E CA -0.304 56.029 56.400 -0.113 0.000 0.901 64 E CB 0.448 30.018 29.700 -0.217 0.000 0.967 64 E HN 0.236 nan 8.360 nan 0.000 0.435 65 L N 3.143 124.277 121.223 -0.148 0.000 2.259 65 L HA 0.354 4.695 4.340 0.002 0.000 0.288 65 L C -0.828 175.914 176.870 -0.214 0.000 1.051 65 L CA -0.212 54.524 54.840 -0.173 0.000 0.824 65 L CB 0.517 42.523 42.059 -0.088 0.000 1.206 65 L HN 0.525 nan 8.230 nan 0.000 0.429 66 A N 5.819 128.435 122.820 -0.341 0.000 2.253 66 A HA 0.638 4.959 4.320 0.002 0.000 0.316 66 A C 0.676 178.144 177.584 -0.193 0.000 1.327 66 A CA -0.452 51.379 52.037 -0.343 0.000 0.917 66 A CB 0.296 18.882 19.000 -0.691 0.000 1.162 66 A HN 0.890 nan 8.150 nan 0.000 0.535 67 R N 0.842 121.282 120.500 -0.101 0.000 2.302 67 R HA 0.083 4.424 4.340 0.002 0.000 0.187 67 R C 0.835 177.129 176.300 -0.011 0.000 0.904 67 R CA 0.963 57.038 56.100 -0.042 0.000 1.105 67 R CB -0.114 30.169 30.300 -0.030 0.000 1.239 67 R HN 0.794 nan 8.270 nan 0.000 0.620 68 T N -1.341 113.203 114.554 -0.015 0.000 2.856 68 T HA 0.008 4.359 4.350 0.002 0.000 0.306 68 T C 1.236 175.939 174.700 0.005 0.000 1.062 68 T CA -0.014 62.085 62.100 -0.002 0.000 1.083 68 T CB 1.663 70.529 68.868 -0.004 0.000 0.984 68 T HN 0.004 nan 8.240 nan 0.000 0.542 69 S N 1.173 116.877 115.700 0.006 0.000 2.374 69 S HA -0.150 4.322 4.470 0.002 0.000 0.227 69 S C 2.316 176.919 174.600 0.005 0.000 1.037 69 S CA 1.484 59.685 58.200 0.002 0.000 1.024 69 S CB -1.168 62.028 63.200 -0.008 0.000 0.861 69 S HN 0.938 nan 8.310 nan 0.000 0.456 70 A N 0.715 123.539 122.820 0.007 0.000 1.929 70 A HA -0.019 4.302 4.320 0.002 0.000 0.216 70 A C 1.945 179.540 177.584 0.018 0.000 1.176 70 A CA 1.478 53.524 52.037 0.014 0.000 0.628 70 A CB -0.640 18.369 19.000 0.015 0.000 0.816 70 A HN 0.689 nan 8.150 nan 0.000 0.444 71 E N -0.239 119.962 120.200 0.003 0.000 2.077 71 E HA -0.230 4.121 4.350 0.002 0.000 0.193 71 E C 2.245 178.845 176.600 -0.001 0.000 0.989 71 E CA 1.478 57.865 56.400 -0.021 0.000 0.800 71 E CB -0.176 29.488 29.700 -0.060 0.000 0.746 71 E HN 0.717 nan 8.360 nan 0.000 0.452 72 Q N -0.135 119.695 119.800 0.051 0.000 2.172 72 Q HA -0.053 4.288 4.340 0.002 0.000 0.200 72 Q C 2.191 178.299 176.000 0.181 0.000 0.964 72 Q CA 0.959 56.895 55.803 0.222 0.000 0.855 72 Q CB -0.017 28.865 28.738 0.240 0.000 0.918 72 Q HN 0.219 nan 8.270 nan 0.000 0.444 73 A N 1.540 124.400 122.820 0.065 0.000 1.969 73 A HA -0.202 4.119 4.320 0.002 0.000 0.218 73 A C 2.001 179.642 177.584 0.096 0.000 1.169 73 A CA 1.508 53.576 52.037 0.051 0.000 0.635 73 A CB -0.278 18.741 19.000 0.031 0.000 0.810 73 A HN 0.191 nan 8.150 nan 0.000 0.445 74 K N -1.064 119.385 120.400 0.082 0.000 2.116 74 K HA 0.172 4.493 4.320 0.002 0.000 0.203 74 K C 1.404 178.036 176.600 0.052 0.000 1.052 74 K CA 1.016 57.336 56.287 0.056 0.000 0.952 74 K CB -0.484 32.049 32.500 0.054 0.000 0.729 74 K HN 0.555 nan 8.250 nan 0.000 0.446 75 G N 0.858 109.744 108.800 0.144 0.000 2.614 75 G HA2 -0.348 3.613 3.960 0.002 0.000 0.303 75 G HA3 -0.348 3.613 3.960 0.002 0.000 0.303 75 G C -0.043 174.892 174.900 0.059 0.000 1.270 75 G CA 0.458 45.712 45.100 0.258 0.000 0.988 75 G HN 0.267 nan 8.290 nan 0.000 0.551 79 R N 2.018 122.561 120.500 0.071 0.000 2.442 79 R HA 0.432 4.773 4.340 0.002 0.000 0.291 79 R C 1.215 177.540 176.300 0.041 0.000 1.069 79 R CA 0.996 57.130 56.100 0.057 0.000 1.022 79 R CB 0.679 30.988 30.300 0.015 0.000 0.976 79 R HN 0.279 nan 8.270 nan 0.000 0.443 80 T N 0.015 114.604 114.554 0.058 0.000 3.069 80 T HA 0.145 4.497 4.350 0.002 0.000 0.252 80 T C -0.080 174.645 174.700 0.041 0.000 1.053 80 T CA -0.087 62.043 62.100 0.050 0.000 0.964 80 T CB -0.308 68.596 68.868 0.059 0.000 1.005 80 T HN 0.683 nan 8.240 nan 0.000 0.532 81 E N 0.204 120.430 120.200 0.043 0.000 2.392 81 E HA 0.673 5.024 4.350 0.002 0.000 0.279 81 E C -2.034 174.594 176.600 0.048 0.000 0.964 81 E CA -1.350 55.075 56.400 0.042 0.000 0.777 81 E CB 1.923 31.651 29.700 0.045 0.000 1.249 81 E HN 0.104 nan 8.360 nan 0.000 0.449 82 L N 0.983 122.232 121.223 0.045 0.000 2.565 82 L HA 0.606 4.947 4.340 0.002 0.000 0.261 82 L C -0.529 176.376 176.870 0.058 0.000 0.932 82 L CA 0.027 54.899 54.840 0.053 0.000 0.878 82 L CB 2.177 44.254 42.059 0.031 0.000 1.333 82 L HN 0.832 nan 8.230 nan 0.000 0.409 83 G N 1.732 110.576 108.800 0.074 0.000 2.503 83 G HA2 0.238 4.199 3.960 0.002 0.000 0.257 83 G HA3 0.238 4.199 3.960 0.002 0.000 0.257 83 G C 0.121 175.083 174.900 0.103 0.000 1.214 83 G CA -0.242 44.904 45.100 0.076 0.000 0.839 83 G HN 0.760 nan 8.290 nan 0.000 0.559 84 D N 0.026 120.485 120.400 0.098 0.000 2.350 84 D HA -0.044 4.597 4.640 0.002 0.000 0.216 84 D C 1.574 177.993 176.300 0.199 0.000 0.968 84 D CA 0.922 55.008 54.000 0.144 0.000 0.894 84 D CB 0.388 41.247 40.800 0.098 0.000 0.909 84 D HN 0.656 nan 8.370 nan 0.000 0.520 85 E N 0.142 120.419 120.200 0.129 0.000 2.496 85 E HA 0.147 4.498 4.350 0.002 0.000 0.200 85 E C -0.046 176.660 176.600 0.177 0.000 1.016 85 E CA -0.032 56.413 56.400 0.075 0.000 0.962 85 E CB 0.672 30.367 29.700 -0.008 0.000 1.071 85 E HN 0.307 nan 8.360 nan 0.000 0.457 86 E N -0.302 120.052 120.200 0.256 0.000 2.320 86 E HA 0.698 5.049 4.350 0.002 0.000 0.264 86 E C -0.142 176.579 176.600 0.202 0.000 0.923 86 E CA -0.922 55.606 56.400 0.213 0.000 0.796 86 E CB 2.226 32.010 29.700 0.140 0.000 1.262 86 E HN 0.114 nan 8.360 nan 0.000 0.428 90 F N 7.357 127.176 119.950 -0.219 0.000 2.426 90 F HA 0.551 5.080 4.527 0.003 0.000 0.348 90 F C -0.428 175.265 175.800 -0.177 0.000 1.124 90 F CA -0.606 57.321 58.000 -0.121 0.000 1.008 90 F CB 1.603 40.627 39.000 0.039 0.000 1.139 90 F HN 0.099 nan 8.300 nan 0.000 0.452 91 L N 5.305 126.518 121.223 -0.015 0.000 2.276 91 L HA 0.509 4.850 4.340 0.002 0.000 0.286 91 L C -0.106 176.788 176.870 0.041 0.000 1.024 91 L CA -0.939 53.867 54.840 -0.058 0.000 0.826 91 L CB 0.722 42.725 42.059 -0.093 0.000 1.211 91 L HN 0.437 nan 8.230 nan 0.000 0.422 92 R N 2.791 123.331 120.500 0.066 0.000 2.298 92 R HA 0.306 4.647 4.340 0.002 0.000 0.310 92 R C -0.536 175.808 176.300 0.072 0.000 1.068 92 R CA -0.356 55.792 56.100 0.079 0.000 0.957 92 R CB 0.617 30.974 30.300 0.094 0.000 1.003 92 R HN 0.464 nan 8.270 nan 0.000 0.454 93 N N 3.338 122.072 118.700 0.057 0.000 2.549 93 N HA 0.282 5.023 4.740 0.002 0.000 0.290 93 N C -2.564 172.967 175.510 0.036 0.000 1.122 93 N CA -1.285 51.796 53.050 0.052 0.000 0.885 93 N CB 1.384 39.903 38.487 0.053 0.000 1.455 93 N HN 0.333 nan 8.380 nan 0.000 0.521 94 P HA 0.472 nan 4.420 nan 0.000 0.274 94 P C -2.795 174.533 177.300 0.047 0.000 1.237 94 P CA -1.103 62.021 63.100 0.039 0.000 0.793 94 P CB -0.154 31.563 31.700 0.028 0.000 0.977 95 P HA 0.080 nan 4.420 nan 0.000 0.265 95 P C -0.521 176.808 177.300 0.049 0.000 1.193 95 P CA 0.632 63.771 63.100 0.066 0.000 0.765 95 P CB 0.288 32.032 31.700 0.073 0.000 0.823 99 T N 2.083 116.688 114.554 0.084 0.000 2.841 99 T HA 0.715 5.066 4.350 0.002 0.000 0.285 99 T C -1.001 173.682 174.700 -0.029 0.000 0.991 99 T CA -0.054 62.099 62.100 0.088 0.000 0.966 99 T CB 0.490 69.321 68.868 -0.062 0.000 0.962 99 T HN 0.403 nan 8.240 nan 0.000 0.438 100 F N 2.523 122.489 119.950 0.028 0.000 2.557 100 F HA 0.863 5.391 4.527 0.001 0.000 0.336 100 F C -0.404 175.481 175.800 0.141 0.000 1.058 100 F CA -0.669 57.342 58.000 0.018 0.000 0.988 100 F CB 1.616 40.588 39.000 -0.047 0.000 1.275 100 F HN 0.645 nan 8.300 nan 0.000 0.488 104 N N 0.586 118.886 118.700 -0.667 0.000 2.778 104 N HA -0.158 4.583 4.740 0.002 0.000 0.249 104 N C -1.102 173.886 175.510 -0.869 0.000 1.069 104 N CA 2.028 54.647 53.050 -0.717 0.000 0.831 104 N CB -0.910 37.157 38.487 -0.699 0.000 1.142 104 N HN 0.688 nan 8.380 nan 0.000 0.573 105 T N -0.053 113.992 114.554 -0.848 0.000 2.767 105 T HA 0.453 4.805 4.350 0.002 0.000 0.284 105 T C 1.568 175.903 174.700 -0.607 0.000 0.973 105 T CA -0.526 61.229 62.100 -0.574 0.000 0.996 105 T CB 2.313 70.959 68.868 -0.370 0.000 0.927 105 T HN -0.127 nan 8.240 nan 0.000 0.456 106 V N 3.582 123.289 119.914 -0.345 0.000 3.125 106 V HA 0.220 4.341 4.120 0.002 0.000 0.249 106 V C 0.879 176.951 176.094 -0.035 0.000 1.113 106 V CA 0.464 62.681 62.300 -0.138 0.000 1.106 106 V CB -0.370 31.453 31.823 -0.000 0.000 0.768 106 V HN 0.800 nan 8.190 nan 0.000 0.468 107 I N -0.802 119.730 120.570 -0.063 0.000 2.562 107 I HA 0.609 4.780 4.170 0.002 0.000 0.301 107 I C -2.655 173.436 176.117 -0.045 0.000 1.003 107 I CA -2.638 58.644 61.300 -0.029 0.000 1.127 107 I CB 1.990 39.979 38.000 -0.018 0.000 1.304 107 I HN -0.089 nan 8.210 nan 0.000 0.446 108 P HA 0.341 nan 4.420 nan 0.000 0.271 108 P C -1.155 176.117 177.300 -0.046 0.000 1.218 108 P CA -0.092 62.989 63.100 -0.032 0.000 0.780 108 P CB 1.428 33.119 31.700 -0.015 0.000 0.901 109 L N 1.599 122.786 121.223 -0.060 0.000 2.393 109 L HA 0.434 4.775 4.340 0.002 0.000 0.260 109 L C -0.311 176.500 176.870 -0.098 0.000 1.002 109 L CA -0.903 53.885 54.840 -0.086 0.000 0.818 109 L CB 2.160 44.157 42.059 -0.103 0.000 1.369 109 L HN 0.175 nan 8.230 nan 0.000 0.412 110 D N 2.486 122.811 120.400 -0.126 0.000 2.232 110 D HA 0.471 5.112 4.640 0.002 0.000 0.242 110 D C -0.378 175.781 176.300 -0.234 0.000 1.093 110 D CA 0.060 53.972 54.000 -0.146 0.000 0.845 110 D CB 1.900 42.620 40.800 -0.133 0.000 1.124 110 D HN 0.228 nan 8.370 nan 0.000 0.467 111 I N 3.306 123.712 120.570 -0.274 0.000 2.330 111 I HA 0.297 4.469 4.170 0.002 0.000 0.286 111 I C 0.026 175.810 176.117 -0.556 0.000 1.025 111 I CA -0.548 60.436 61.300 -0.526 0.000 1.197 111 I CB 0.811 38.429 38.000 -0.637 0.000 1.358 111 I HN 0.121 nan 8.210 nan 0.000 0.467 112 I N 6.639 126.877 120.570 -0.554 0.000 2.306 112 I HA 0.279 4.450 4.170 0.002 0.000 0.288 112 I C -0.480 175.392 176.117 -0.408 0.000 1.036 112 I CA -0.363 60.737 61.300 -0.333 0.000 1.221 112 I CB 0.477 38.342 38.000 -0.225 0.000 1.385 112 I HN 0.336 nan 8.210 nan 0.000 0.472 113 F N 5.773 125.630 119.950 -0.156 0.000 2.410 113 F HA 0.393 4.921 4.527 0.003 0.000 0.348 113 F C 0.294 176.067 175.800 -0.046 0.000 1.106 113 F CA -0.575 57.350 58.000 -0.124 0.000 1.163 113 F CB 1.138 40.077 39.000 -0.102 0.000 1.129 113 F HN 0.043 nan 8.300 nan 0.000 0.516 114 V N 3.176 123.172 119.914 0.137 0.000 2.448 114 V HA 0.607 4.728 4.120 0.002 0.000 0.295 114 V C 0.529 176.720 176.094 0.162 0.000 1.025 114 V CA -0.871 61.517 62.300 0.146 0.000 0.859 114 V CB 1.212 33.133 31.823 0.163 0.000 0.988 114 V HN 0.928 nan 8.190 nan 0.000 0.431 115 G N 2.636 111.520 108.800 0.141 0.000 2.563 115 G HA2 0.415 4.376 3.960 0.002 0.000 0.283 115 G HA3 0.415 4.376 3.960 0.002 0.000 0.283 115 G C 0.817 175.794 174.900 0.129 0.000 1.309 115 G CA -0.675 44.495 45.100 0.116 0.000 1.022 115 G HN 0.692 nan 8.290 nan 0.000 0.501 116 L N -0.108 121.174 121.223 0.098 0.000 2.275 116 L HA -0.012 4.329 4.340 0.002 0.000 0.215 116 L C 1.823 178.740 176.870 0.078 0.000 1.119 116 L CA 1.206 56.102 54.840 0.094 0.000 0.790 116 L CB -0.278 41.820 42.059 0.066 0.000 0.919 116 L HN 0.635 nan 8.230 nan 0.000 0.443 117 D N -0.583 119.856 120.400 0.065 0.000 2.325 117 D HA -0.038 4.603 4.640 0.002 0.000 0.225 117 D C 0.701 177.026 176.300 0.041 0.000 1.096 117 D CA -0.306 53.718 54.000 0.040 0.000 0.844 117 D CB -0.036 40.783 40.800 0.031 0.000 0.925 117 D HN 0.134 nan 8.370 nan 0.000 0.513 118 R N -0.765 119.787 120.500 0.086 0.000 3.951 118 R HA -0.178 4.164 4.340 0.002 0.000 0.352 118 R C -0.290 176.079 176.300 0.114 0.000 1.178 118 R CA 0.564 56.732 56.100 0.114 0.000 0.949 118 R CB -1.877 28.406 30.300 -0.028 0.000 1.452 118 R HN 0.322 nan 8.270 nan 0.000 0.540 119 R N 0.606 121.164 120.500 0.097 0.000 2.410 119 R HA 0.379 4.720 4.340 0.002 0.000 0.288 119 R C 0.882 177.243 176.300 0.103 0.000 1.051 119 R CA -0.583 55.570 56.100 0.088 0.000 1.021 119 R CB 1.195 31.533 30.300 0.063 0.000 1.032 119 R HN -0.148 nan 8.270 nan 0.000 0.481 123 I N 0.230 120.872 120.570 0.119 0.000 2.466 123 I HA 0.513 4.684 4.170 0.002 0.000 0.289 123 I C -0.045 176.129 176.117 0.096 0.000 1.026 123 I CA -0.968 60.390 61.300 0.096 0.000 1.078 123 I CB 1.980 39.988 38.000 0.014 0.000 1.249 123 I HN 0.753 nan 8.210 nan 0.000 0.429 124 A N 5.560 128.456 122.820 0.128 0.000 2.506 124 A HA 0.733 5.054 4.320 0.002 0.000 0.320 124 A C 0.366 177.952 177.584 0.004 0.000 1.424 124 A CA -0.354 51.735 52.037 0.086 0.000 1.044 124 A CB -0.074 19.018 19.000 0.154 0.000 1.140 124 A HN 0.781 nan 8.150 nan 0.000 0.538 125 A N 2.953 125.773 122.820 0.000 0.000 2.354 125 A HA 0.530 4.851 4.320 0.002 0.000 0.269 125 A C 0.713 178.288 177.584 -0.016 0.000 1.109 125 A CA -0.228 51.797 52.037 -0.020 0.000 0.800 125 A CB -0.463 18.528 19.000 -0.014 0.000 1.045 125 A HN 1.132 nan 8.150 nan 0.000 0.489 126 N N -0.802 117.882 118.700 -0.026 0.000 2.740 126 N HA -0.154 4.587 4.740 0.002 0.000 0.248 126 N C 0.128 175.631 175.510 -0.012 0.000 1.062 126 N CA 0.341 53.380 53.050 -0.018 0.000 0.704 126 N CB -1.340 37.142 38.487 -0.008 0.000 0.968 126 N HN 1.162 nan 8.380 nan 0.000 0.547 127 A N -0.153 122.655 122.820 -0.020 0.000 2.531 127 A HA 0.339 4.660 4.320 0.002 0.000 0.236 127 A C 0.669 178.245 177.584 -0.013 0.000 1.062 127 A CA 0.079 52.110 52.037 -0.010 0.000 0.760 127 A CB 0.548 19.536 19.000 -0.020 0.000 0.995 127 A HN 0.179 nan 8.150 nan 0.000 0.501 128 V N 5.472 125.386 119.914 0.001 0.000 2.407 128 V HA 0.265 4.386 4.120 0.002 0.000 0.278 128 V C -2.074 174.019 176.094 -0.001 0.000 1.037 128 V CA -1.435 60.870 62.300 0.008 0.000 0.900 128 V CB 1.213 33.050 31.823 0.024 0.000 0.983 128 V HN 0.789 nan 8.190 nan 0.000 0.459 129 P HA 0.043 nan 4.420 nan 0.000 0.262 129 P C -0.297 177.068 177.300 0.109 0.000 1.182 129 P CA 0.648 63.739 63.100 -0.015 0.000 0.761 129 P CB -0.061 31.689 31.700 0.083 0.000 0.795 130 Y N -1.193 119.035 120.300 -0.121 0.000 4.929 130 Y HA -0.281 4.271 4.550 0.002 0.000 0.253 130 Y C 0.808 176.623 175.900 -0.142 0.000 0.946 130 Y CA 0.995 59.004 58.100 -0.152 0.000 1.905 130 Y CB -2.071 36.325 38.460 -0.107 0.000 1.400 130 Y HN 0.352 nan 8.280 nan 0.000 0.531 131 D N 1.639 122.042 120.400 0.005 0.000 2.348 131 D HA 0.143 4.784 4.640 0.002 0.000 0.253 131 D C 0.796 177.105 176.300 0.014 0.000 1.161 131 D CA 0.259 54.272 54.000 0.021 0.000 0.876 131 D CB 0.763 41.586 40.800 0.038 0.000 1.160 131 D HN 0.456 nan 8.370 nan 0.000 0.459 132 E N 1.365 121.607 120.200 0.070 0.000 2.479 132 E HA 0.041 4.392 4.350 0.002 0.000 0.193 132 E C 0.107 176.904 176.600 0.328 0.000 1.049 132 E CA 0.041 56.585 56.400 0.241 0.000 0.870 132 E CB 0.322 30.164 29.700 0.237 0.000 0.944 132 E HN 0.427 nan 8.360 nan 0.000 0.492 133 T N 4.176 118.842 114.554 0.188 0.000 2.934 133 T HA 0.030 4.381 4.350 0.002 0.000 0.306 133 T C -2.146 172.653 174.700 0.165 0.000 1.042 133 T CA -0.822 61.363 62.100 0.142 0.000 1.145 133 T CB 0.424 69.347 68.868 0.092 0.000 0.982 133 T HN 0.063 nan 8.240 nan 0.000 0.544 134 P HA 0.235 nan 4.420 nan 0.000 0.271 134 P C -0.887 176.468 177.300 0.091 0.000 1.216 134 P CA -0.279 62.868 63.100 0.078 0.000 0.776 134 P CB 0.560 32.261 31.700 0.003 0.000 0.881 135 L N 5.225 126.533 121.223 0.142 0.000 2.356 135 L HA 0.387 4.728 4.340 0.002 0.000 0.264 135 L C -2.141 174.823 176.870 0.158 0.000 1.029 135 L CA -2.067 52.874 54.840 0.168 0.000 0.897 135 L CB 1.699 43.907 42.059 0.248 0.000 1.256 135 L HN 0.173 nan 8.230 nan 0.000 0.444 136 P HA 0.305 nan 4.420 nan 0.000 0.286 136 P C -0.454 176.432 177.300 -0.691 0.000 1.261 136 P CA -0.438 62.538 63.100 -0.206 0.000 0.821 136 P CB 1.807 33.417 31.700 -0.150 0.000 1.013 137 A N 2.278 124.578 122.820 -0.866 0.000 2.425 137 A HA 0.390 4.711 4.320 0.002 0.000 0.242 137 A C 1.568 178.849 177.584 -0.506 0.000 1.077 137 A CA 0.310 51.689 52.037 -1.096 0.000 0.781 137 A CB -0.400 18.328 19.000 -0.454 0.000 1.020 137 A HN 0.577 nan 8.150 nan 0.000 0.494 138 A N 1.061 123.652 122.820 -0.382 0.000 2.119 138 A HA 0.472 4.793 4.320 0.002 0.000 0.216 138 A C 1.159 178.673 177.584 -0.117 0.000 1.152 138 A CA 1.583 53.506 52.037 -0.190 0.000 0.708 138 A CB -0.502 18.424 19.000 -0.123 0.000 0.805 138 A HN 2.103 nan 8.150 nan 0.000 0.460 139 G N -1.952 106.788 108.800 -0.101 0.000 2.489 139 G HA2 0.465 4.426 3.960 0.002 0.000 0.305 139 G HA3 0.465 4.426 3.960 0.002 0.000 0.305 139 G C -3.406 171.483 174.900 -0.017 0.000 1.311 139 G CA -0.824 44.249 45.100 -0.045 0.000 0.813 139 G HN -0.102 nan 8.290 nan 0.000 0.480 140 P HA 0.285 nan 4.420 nan 0.000 0.261 140 P C -0.404 176.933 177.300 0.060 0.000 1.183 140 P CA 0.535 63.653 63.100 0.030 0.000 0.761 140 P CB 0.677 32.395 31.700 0.029 0.000 0.785 141 T N 4.048 118.652 114.554 0.083 0.000 2.772 141 T HA 0.192 4.543 4.350 0.002 0.000 0.288 141 T C 0.900 175.676 174.700 0.126 0.000 0.994 141 T CA -0.255 61.923 62.100 0.130 0.000 0.951 141 T CB 1.023 70.005 68.868 0.191 0.000 0.933 141 T HN 0.189 nan 8.240 nan 0.000 0.447 142 L N 3.275 124.583 121.223 0.141 0.000 2.168 142 L HA 0.607 4.948 4.340 0.002 0.000 0.203 142 L C 0.711 177.649 176.870 0.112 0.000 1.078 142 L CA 1.161 56.099 54.840 0.162 0.000 0.780 142 L CB -0.252 41.953 42.059 0.242 0.000 0.939 142 L HN 0.766 nan 8.230 nan 0.000 0.451 143 A N -1.833 121.021 122.820 0.057 0.000 2.609 143 A HA 0.706 5.027 4.320 0.002 0.000 0.291 143 A C -1.639 175.883 177.584 -0.102 0.000 1.096 143 A CA -0.462 51.502 52.037 -0.120 0.000 0.684 143 A CB 1.488 20.169 19.000 -0.532 0.000 1.282 143 A HN -0.174 nan 8.150 nan 0.000 0.412 144 V N 0.992 120.807 119.914 -0.165 0.000 2.638 144 V HA 0.591 4.712 4.120 0.002 0.000 0.306 144 V C -1.158 174.785 176.094 -0.251 0.000 1.052 144 V CA -0.433 61.644 62.300 -0.371 0.000 0.885 144 V CB 1.517 32.883 31.823 -0.762 0.000 0.999 144 V HN 0.900 nan 8.190 nan 0.000 0.424 145 L N 4.263 125.297 121.223 -0.316 0.000 2.305 145 L HA 0.633 4.974 4.340 0.002 0.000 0.284 145 L C -0.175 176.508 176.870 -0.313 0.000 1.013 145 L CA 0.204 54.905 54.840 -0.233 0.000 0.819 145 L CB 1.515 43.443 42.059 -0.218 0.000 1.227 145 L HN 0.705 nan 8.230 nan 0.000 0.417 146 E N 6.390 126.469 120.200 -0.200 0.000 2.156 146 E HA 0.557 4.909 4.350 0.002 0.000 0.279 146 E C -0.732 175.729 176.600 -0.232 0.000 0.965 146 E CA -0.419 55.851 56.400 -0.217 0.000 0.789 146 E CB 1.905 31.559 29.700 -0.076 0.000 1.098 146 E HN 0.687 nan 8.360 nan 0.000 0.397 147 I N -0.868 119.538 120.570 -0.272 0.000 3.239 147 I HA 0.508 4.679 4.170 0.002 0.000 0.314 147 I C -0.292 175.738 176.117 -0.146 0.000 1.126 147 I CA -1.344 59.797 61.300 -0.265 0.000 0.973 147 I CB 1.666 39.363 38.000 -0.506 0.000 1.252 147 I HN 0.161 nan 8.210 nan 0.000 0.463 148 N N 1.886 120.539 118.700 -0.077 0.000 2.407 148 N HA 0.099 4.840 4.740 0.002 0.000 0.250 148 N C 0.124 175.604 175.510 -0.050 0.000 1.236 148 N CA 0.578 53.604 53.050 -0.039 0.000 0.879 148 N CB 0.851 39.340 38.487 0.003 0.000 1.088 148 N HN 0.901 nan 8.380 nan 0.000 0.450 149 G N -0.008 108.767 108.800 -0.042 0.000 2.305 149 G HA2 0.322 4.283 3.960 0.002 0.000 0.243 149 G HA3 0.322 4.283 3.960 0.002 0.000 0.243 149 G C 1.091 175.975 174.900 -0.026 0.000 1.288 149 G CA 0.240 45.317 45.100 -0.039 0.000 0.901 149 G HN 0.826 nan 8.290 nan 0.000 0.516 150 G N 1.328 110.110 108.800 -0.030 0.000 2.205 150 G HA2 -0.275 3.686 3.960 0.002 0.000 0.261 150 G HA3 -0.275 3.686 3.960 0.002 0.000 0.261 150 G C 1.215 176.103 174.900 -0.020 0.000 0.980 150 G CA 0.795 45.883 45.100 -0.020 0.000 0.632 150 G HN 1.131 nan 8.290 nan 0.000 0.533 151 L N 1.062 122.270 121.223 -0.025 0.000 2.156 151 L HA 0.561 4.902 4.340 0.002 0.000 0.208 151 L C 2.942 179.793 176.870 -0.032 0.000 1.095 151 L CA 2.728 57.561 54.840 -0.010 0.000 0.770 151 L CB -0.775 41.295 42.059 0.018 0.000 0.914 151 L HN 0.602 nan 8.230 nan 0.000 0.439 152 A N -0.352 122.433 122.820 -0.057 0.000 1.883 152 A HA -0.143 4.179 4.320 0.002 0.000 0.217 152 A C 2.441 179.992 177.584 -0.054 0.000 1.186 152 A CA 1.907 53.903 52.037 -0.068 0.000 0.624 152 A CB -1.142 17.815 19.000 -0.071 0.000 0.822 152 A HN 0.514 nan 8.150 nan 0.000 0.444 153 A N -0.482 122.317 122.820 -0.034 0.000 1.930 153 A HA -0.111 4.210 4.320 0.002 0.000 0.217 153 A C 2.221 179.795 177.584 -0.017 0.000 1.175 153 A CA 1.618 53.643 52.037 -0.020 0.000 0.627 153 A CB -0.495 18.498 19.000 -0.011 0.000 0.815 153 A HN 0.584 nan 8.150 nan 0.000 0.443 154 R N -0.200 120.290 120.500 -0.017 0.000 2.091 154 R HA -0.082 4.259 4.340 0.002 0.000 0.238 154 R C 1.564 177.856 176.300 -0.014 0.000 1.136 154 R CA 1.772 57.868 56.100 -0.007 0.000 0.959 154 R CB -0.349 29.951 30.300 0.000 0.000 0.856 154 R HN 0.505 nan 8.270 nan 0.000 0.437 155 L N -0.776 120.410 121.223 -0.061 0.000 2.446 155 L HA 0.203 4.544 4.340 0.002 0.000 0.219 155 L C 1.218 178.034 176.870 -0.089 0.000 1.116 155 L CA 0.559 55.316 54.840 -0.139 0.000 0.844 155 L CB 0.203 41.992 42.059 -0.450 0.000 0.970 155 L HN 0.650 nan 8.230 nan 0.000 0.457 156 G N 1.032 109.805 108.800 -0.044 0.000 2.137 156 G HA2 -0.272 3.690 3.960 0.002 0.000 0.237 156 G HA3 -0.272 3.690 3.960 0.002 0.000 0.237 156 G C 0.205 175.118 174.900 0.022 0.000 1.002 156 G CA -0.308 44.800 45.100 0.014 0.000 0.702 156 G HN 0.263 nan 8.290 nan 0.000 0.515 157 I N 0.691 121.238 120.570 -0.039 0.000 2.533 157 I HA 0.274 4.445 4.170 0.002 0.000 0.284 157 I C 0.756 176.885 176.117 0.019 0.000 1.109 157 I CA 0.619 61.922 61.300 0.005 0.000 1.412 157 I CB 0.644 38.627 38.000 -0.027 0.000 1.396 157 I HN 0.039 nan 8.210 nan 0.000 0.543 158 K N 6.879 127.304 120.400 0.042 0.000 2.443 158 K HA 0.484 4.806 4.320 0.002 0.000 0.251 158 K C -2.592 174.033 176.600 0.042 0.000 0.972 158 K CA -1.939 54.369 56.287 0.035 0.000 0.833 158 K CB 1.803 34.324 32.500 0.035 0.000 1.317 158 K HN 0.148 nan 8.250 nan 0.000 0.441 159 P HA -0.097 nan 4.420 nan 0.000 0.263 159 P C 0.529 177.854 177.300 0.041 0.000 1.175 159 P CA 1.269 64.394 63.100 0.041 0.000 0.761 159 P CB 0.372 32.091 31.700 0.032 0.000 0.794 160 G N 1.817 110.645 108.800 0.047 0.000 2.254 160 G HA2 -0.178 3.783 3.960 0.002 0.000 0.225 160 G HA3 -0.178 3.783 3.960 0.002 0.000 0.225 160 G C -0.003 174.929 174.900 0.053 0.000 1.003 160 G CA -0.325 44.802 45.100 0.045 0.000 0.622 160 G HN 0.503 nan 8.290 nan 0.000 0.507 161 D N 1.443 121.882 120.400 0.064 0.000 2.382 161 D HA 0.472 5.113 4.640 0.002 0.000 0.240 161 D C 0.568 176.918 176.300 0.084 0.000 1.146 161 D CA 0.254 54.301 54.000 0.078 0.000 0.897 161 D CB 0.640 41.500 40.800 0.100 0.000 1.197 161 D HN 0.049 nan 8.370 nan 0.000 0.432 162 K N 0.785 121.234 120.400 0.082 0.000 2.227 162 K HA 0.383 4.705 4.320 0.002 0.000 0.280 162 K C -0.712 175.956 176.600 0.113 0.000 1.041 162 K CA -0.692 55.642 56.287 0.078 0.000 0.905 162 K CB 1.454 33.980 32.500 0.044 0.000 1.068 162 K HN 0.122 nan 8.250 nan 0.000 0.470 163 V N 3.270 123.272 119.914 0.147 0.000 2.435 163 V HA 0.310 4.432 4.120 0.002 0.000 0.290 163 V C -0.032 176.177 176.094 0.192 0.000 1.030 163 V CA -0.786 61.656 62.300 0.237 0.000 0.881 163 V CB 1.403 33.429 31.823 0.337 0.000 0.983 163 V HN 0.635 nan 8.190 nan 0.000 0.445 164 E N 4.357 124.673 120.200 0.193 0.000 2.222 164 E HA 0.659 5.010 4.350 0.002 0.000 0.267 164 E C -1.218 175.523 176.600 0.236 0.000 0.884 164 E CA -0.626 55.785 56.400 0.019 0.000 0.764 164 E CB 2.286 31.980 29.700 -0.010 0.000 1.169 164 E HN 0.734 nan 8.360 nan 0.000 0.413 165 W N 0.000 121.325 121.300 0.042 0.000 2.388 165 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 165 W CA 0.000 57.369 57.345 0.040 0.000 1.226 165 W CB 0.000 29.485 29.460 0.041 0.000 1.126 165 W HN 0.000 nan 8.180 nan 0.000 0.535