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 1q9u_1_B DATA FIRST_RESID 0 DATA SEQUENCE AMFHYTVDVS TGMNETIERL EESLKQEGFG VLWQFSVTEK LQEKGLDFST DATA SEQUENCE PMVILEVXNP QEAARVLNEN LLVGYFLPXK LVVYQENGTT KIGMPKPTML DATA SEQUENCE VGMMNDPALK EIAADIEKRL AACLDRCR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.600 177.584 0.026 0.000 1.274 0 A CA 0.000 52.046 52.037 0.015 0.000 0.836 0 A CB 0.000 18.998 19.000 -0.002 0.000 0.831 1 M N 1.754 121.339 119.600 -0.025 0.000 2.338 1 M HA 0.151 4.630 4.480 -0.002 0.000 0.360 1 M C 0.664 176.915 176.300 -0.083 0.000 1.547 1 M CA 0.495 55.735 55.300 -0.100 0.000 1.001 1 M CB -0.114 32.339 32.600 -0.244 0.000 2.008 1 M HN 0.979 nan 8.290 nan 0.000 0.464 2 F N 3.843 123.768 119.950 -0.042 0.000 2.502 2 F HA 0.064 4.590 4.527 -0.002 0.000 0.298 2 F C 0.298 176.140 175.800 0.071 0.000 1.111 2 F CA 0.291 58.305 58.000 0.024 0.000 1.445 2 F CB -0.486 38.558 39.000 0.073 0.000 1.081 2 F HN 0.677 nan 8.300 nan 0.000 0.558 3 H N -2.611 115.979 119.070 -0.801 0.000 2.834 3 H HA 0.530 5.085 4.556 -0.002 0.000 0.369 3 H C -1.997 173.215 175.328 -0.194 0.000 1.174 3 H CA -1.714 53.973 56.048 -0.602 0.000 1.165 3 H CB 0.912 30.056 29.762 -1.031 0.000 1.820 3 H HN 0.086 nan 8.280 nan 0.000 0.558 4 Y N 1.381 121.629 120.300 -0.087 0.000 2.331 4 Y HA 0.543 5.092 4.550 -0.002 0.000 0.334 4 Y C -1.311 174.629 175.900 0.066 0.000 0.960 4 Y CA -0.623 57.444 58.100 -0.056 0.000 1.130 4 Y CB 1.883 40.310 38.460 -0.055 0.000 1.164 4 Y HN 0.963 nan 8.280 nan 0.000 0.458 5 T N 6.228 120.543 114.554 -0.399 0.000 2.893 5 T HA 0.633 4.982 4.350 -0.002 0.000 0.293 5 T C -1.129 173.279 174.700 -0.486 0.000 1.027 5 T CA -0.659 61.258 62.100 -0.306 0.000 0.988 5 T CB 1.331 70.187 68.868 -0.019 0.000 1.043 5 T HN 0.593 nan 8.240 nan 0.000 0.461 6 V N -0.496 119.196 119.914 -0.371 0.000 2.823 6 V HA 0.705 4.824 4.120 -0.002 0.000 0.312 6 V C -1.052 174.921 176.094 -0.201 0.000 1.072 6 V CA -1.036 61.090 62.300 -0.290 0.000 0.937 6 V CB 2.195 33.869 31.823 -0.248 0.000 1.013 6 V HN 0.725 nan 8.190 nan 0.000 0.430 7 D N 2.663 122.969 120.400 -0.157 0.000 2.256 7 D HA 0.568 5.207 4.640 -0.002 0.000 0.250 7 D C 0.001 176.233 176.300 -0.113 0.000 1.093 7 D CA 0.165 54.081 54.000 -0.140 0.000 0.882 7 D CB 2.113 42.849 40.800 -0.107 0.000 1.185 7 D HN 0.921 nan 8.370 nan 0.000 0.437 8 V N -0.623 119.222 119.914 -0.115 0.000 2.864 8 V HA 0.457 4.576 4.120 -0.002 0.000 0.314 8 V C 1.099 177.148 176.094 -0.076 0.000 1.073 8 V CA -0.651 61.598 62.300 -0.086 0.000 0.956 8 V CB 1.712 33.484 31.823 -0.085 0.000 1.023 8 V HN 0.541 nan 8.190 nan 0.000 0.435 9 S N 0.970 116.636 115.700 -0.057 0.000 2.470 9 S HA 0.010 4.479 4.470 -0.002 0.000 0.225 9 S C 1.001 175.572 174.600 -0.049 0.000 1.006 9 S CA 0.636 58.806 58.200 -0.049 0.000 0.934 9 S CB -0.759 62.419 63.200 -0.038 0.000 0.778 9 S HN 1.391 nan 8.310 nan 0.000 0.517 10 T N -0.003 114.522 114.554 -0.049 0.000 2.828 10 T HA 0.627 4.976 4.350 -0.002 0.000 0.290 10 T C 0.774 175.442 174.700 -0.053 0.000 1.019 10 T CA -0.307 61.766 62.100 -0.045 0.000 1.031 10 T CB 0.913 69.758 68.868 -0.038 0.000 1.001 10 T HN 0.340 nan 8.240 nan 0.000 0.531 11 G N 0.593 109.365 108.800 -0.046 0.000 2.621 11 G HA2 0.372 4.330 3.960 -0.002 0.000 0.271 11 G HA3 0.372 4.330 3.960 -0.002 0.000 0.271 11 G C 1.097 175.966 174.900 -0.051 0.000 1.236 11 G CA -0.913 44.157 45.100 -0.050 0.000 0.958 11 G HN 0.679 nan 8.290 nan 0.000 0.512 12 M N 0.029 119.598 119.600 -0.051 0.000 2.110 12 M HA -0.167 4.312 4.480 -0.002 0.000 0.257 12 M C 2.289 178.565 176.300 -0.039 0.000 1.071 12 M CA 1.778 57.049 55.300 -0.048 0.000 1.096 12 M CB -1.651 30.923 32.600 -0.044 0.000 1.300 12 M HN 0.677 nan 8.290 nan 0.000 0.411 13 N N -0.345 118.334 118.700 -0.034 0.000 2.036 13 N HA -0.187 4.552 4.740 -0.002 0.000 0.195 13 N C 1.619 177.115 175.510 -0.023 0.000 1.037 13 N CA 1.153 54.186 53.050 -0.027 0.000 0.855 13 N CB -0.127 38.346 38.487 -0.024 0.000 1.033 13 N HN 0.352 nan 8.380 nan 0.000 0.423 14 E N 0.378 120.564 120.200 -0.024 0.000 2.150 14 E HA -0.087 4.262 4.350 -0.002 0.000 0.193 14 E C 1.998 178.584 176.600 -0.023 0.000 0.985 14 E CA 0.945 57.332 56.400 -0.021 0.000 0.814 14 E CB -0.341 29.346 29.700 -0.022 0.000 0.752 14 E HN 0.384 nan 8.360 nan 0.000 0.466 15 T N 1.642 116.177 114.554 -0.031 0.000 2.708 15 T HA -0.073 4.276 4.350 -0.002 0.000 0.266 15 T C 2.107 176.793 174.700 -0.024 0.000 1.037 15 T CA 0.821 62.901 62.100 -0.034 0.000 1.146 15 T CB -0.164 68.673 68.868 -0.051 0.000 0.865 15 T HN 0.124 nan 8.240 nan 0.000 0.435 16 I N 0.815 121.372 120.570 -0.023 0.000 2.226 16 I HA -0.169 3.999 4.170 -0.002 0.000 0.245 16 I C 2.723 178.837 176.117 -0.006 0.000 1.100 16 I CA 1.335 62.626 61.300 -0.014 0.000 1.374 16 I CB -0.375 37.614 38.000 -0.019 0.000 1.057 16 I HN 0.341 nan 8.210 nan 0.000 0.413 17 E N 1.168 121.364 120.200 -0.007 0.000 2.038 17 E HA -0.252 4.097 4.350 -0.002 0.000 0.195 17 E C 2.384 178.986 176.600 0.003 0.000 1.000 17 E CA 1.429 57.829 56.400 -0.001 0.000 0.803 17 E CB 0.059 29.757 29.700 -0.004 0.000 0.750 17 E HN 0.386 nan 8.360 nan 0.000 0.448 18 R N -0.057 120.441 120.500 -0.002 0.000 2.115 18 R HA -0.129 4.210 4.340 -0.002 0.000 0.230 18 R C 2.450 178.753 176.300 0.005 0.000 1.111 18 R CA 0.841 56.941 56.100 0.000 0.000 0.976 18 R CB -0.273 30.023 30.300 -0.007 0.000 0.870 18 R HN 0.187 nan 8.270 nan 0.000 0.445 19 L N 1.598 122.822 121.223 0.001 0.000 2.056 19 L HA -0.125 4.214 4.340 -0.002 0.000 0.207 19 L C 1.678 178.560 176.870 0.019 0.000 1.078 19 L CA 1.801 56.644 54.840 0.005 0.000 0.749 19 L CB -0.282 41.776 42.059 -0.001 0.000 0.901 19 L HN 0.111 nan 8.230 nan 0.000 0.433 20 E N -0.484 119.730 120.200 0.023 0.000 2.077 20 E HA -0.249 4.100 4.350 -0.002 0.000 0.193 20 E C 1.983 178.610 176.600 0.045 0.000 0.989 20 E CA 1.604 58.028 56.400 0.039 0.000 0.800 20 E CB -0.135 29.585 29.700 0.034 0.000 0.746 20 E HN 0.645 nan 8.360 nan 0.000 0.452 21 E N 0.475 120.695 120.200 0.033 0.000 2.072 21 E HA -0.136 4.213 4.350 -0.002 0.000 0.191 21 E C 2.167 178.792 176.600 0.042 0.000 0.985 21 E CA 0.914 57.335 56.400 0.035 0.000 0.801 21 E CB -0.086 29.629 29.700 0.024 0.000 0.750 21 E HN 0.019 nan 8.360 nan 0.000 0.452 22 S N 0.606 116.328 115.700 0.035 0.000 2.368 22 S HA -0.096 4.373 4.470 -0.002 0.000 0.224 22 S C 1.996 176.632 174.600 0.060 0.000 1.029 22 S CA 0.719 58.941 58.200 0.037 0.000 0.988 22 S CB -0.122 63.091 63.200 0.021 0.000 0.838 22 S HN 0.147 nan 8.310 nan 0.000 0.462 23 L N 1.162 122.425 121.223 0.066 0.000 2.046 23 L HA -0.078 4.261 4.340 -0.002 0.000 0.208 23 L C 2.692 179.674 176.870 0.187 0.000 1.077 23 L CA 1.645 56.558 54.840 0.122 0.000 0.747 23 L CB -0.483 41.645 42.059 0.116 0.000 0.896 23 L HN 0.336 nan 8.230 nan 0.000 0.432 24 K N 0.162 120.637 120.400 0.125 0.000 2.063 24 K HA -0.284 4.034 4.320 -0.002 0.000 0.208 24 K C 2.189 178.844 176.600 0.093 0.000 1.048 24 K CA 1.681 58.030 56.287 0.103 0.000 0.928 24 K CB -0.097 32.445 32.500 0.070 0.000 0.713 24 K HN 0.263 nan 8.250 nan 0.000 0.442 25 Q N 0.079 119.929 119.800 0.083 0.000 2.181 25 Q HA -0.156 4.183 4.340 -0.002 0.000 0.205 25 Q C 0.779 176.833 176.000 0.090 0.000 0.980 25 Q CA 1.315 57.160 55.803 0.070 0.000 0.862 25 Q CB 0.245 29.017 28.738 0.057 0.000 0.905 25 Q HN 0.267 nan 8.270 nan 0.000 0.429 26 E N -1.244 119.044 120.200 0.147 0.000 2.444 26 E HA 0.093 4.442 4.350 -0.002 0.000 0.191 26 E C 0.722 177.435 176.600 0.189 0.000 1.041 26 E CA 0.589 57.114 56.400 0.208 0.000 0.883 26 E CB 0.784 30.679 29.700 0.326 0.000 1.024 26 E HN 0.545 nan 8.360 nan 0.000 0.470 27 G N 1.101 109.961 108.800 0.101 0.000 2.159 27 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.256 27 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.256 27 G C 0.008 174.833 174.900 -0.125 0.000 0.977 27 G CA -0.049 45.031 45.100 -0.033 0.000 0.652 27 G HN 0.219 nan 8.290 nan 0.000 0.531 28 F N 1.049 121.019 119.950 0.034 0.000 2.404 28 F HA 0.613 5.139 4.527 -0.002 0.000 0.339 28 F C 1.045 176.871 175.800 0.043 0.000 1.105 28 F CA 0.195 58.220 58.000 0.041 0.000 1.087 28 F CB 1.908 40.936 39.000 0.046 0.000 1.143 28 F HN 0.206 nan 8.300 nan 0.000 0.491 29 G N 1.694 110.614 108.800 0.200 0.000 2.432 29 G HA2 0.552 4.511 3.960 -0.002 0.000 0.331 29 G HA3 0.552 4.511 3.960 -0.002 0.000 0.331 29 G C -1.545 173.454 174.900 0.165 0.000 1.170 29 G CA -0.726 44.461 45.100 0.145 0.000 0.943 29 G HN 0.432 nan 8.290 nan 0.000 0.483 30 V N 2.665 122.659 119.914 0.134 0.000 2.389 30 V HA 0.128 4.247 4.120 -0.002 0.000 0.264 30 V C 1.186 177.368 176.094 0.148 0.000 1.049 30 V CA -0.156 62.226 62.300 0.137 0.000 0.932 30 V CB 0.934 32.818 31.823 0.101 0.000 1.011 30 V HN 0.683 nan 8.190 nan 0.000 0.475 31 L N 3.863 125.195 121.223 0.182 0.000 2.270 31 L HA 0.196 4.535 4.340 -0.002 0.000 0.210 31 L C 0.338 177.394 176.870 0.311 0.000 1.104 31 L CA 0.872 55.831 54.840 0.198 0.000 0.804 31 L CB 0.137 42.302 42.059 0.176 0.000 0.937 31 L HN 0.625 nan 8.230 nan 0.000 0.450 32 W N -0.023 121.319 121.300 0.070 0.000 3.707 32 W HA 0.350 5.010 4.660 -0.001 0.000 0.294 32 W C -1.252 175.328 176.519 0.101 0.000 1.248 32 W CA -0.899 56.490 57.345 0.073 0.000 1.217 32 W CB 1.015 30.508 29.460 0.056 0.000 1.306 32 W HN -0.251 nan 8.180 nan 0.000 0.532 33 Q N 5.171 124.730 119.800 -0.402 0.000 2.340 33 Q HA 0.577 4.916 4.340 -0.002 0.000 0.268 33 Q C -1.980 173.574 176.000 -0.743 0.000 1.031 33 Q CA -0.787 54.773 55.803 -0.405 0.000 0.804 33 Q CB 1.915 30.546 28.738 -0.177 0.000 1.286 33 Q HN 0.405 nan 8.270 nan 0.000 0.448 34 F N 2.812 122.260 119.950 -0.836 0.000 2.536 34 F HA 0.409 4.935 4.527 -0.001 0.000 0.322 34 F C -1.119 174.480 175.800 -0.335 0.000 1.144 34 F CA -0.861 56.669 58.000 -0.783 0.000 0.924 34 F CB 2.071 40.364 39.000 -1.179 0.000 1.181 34 F HN 0.422 nan 8.300 nan 0.000 0.438 35 S N 5.970 121.383 115.700 -0.479 0.000 2.642 35 S HA 0.316 4.785 4.470 -0.002 0.000 0.309 35 S C 0.952 175.103 174.600 -0.749 0.000 1.125 35 S CA -0.457 57.458 58.200 -0.475 0.000 1.055 35 S CB -0.007 63.068 63.200 -0.207 0.000 1.157 35 S HN 0.590 nan 8.310 nan 0.000 0.513 36 V N 5.204 124.498 119.914 -1.033 0.000 2.282 36 V HA -0.186 3.933 4.120 -0.002 0.000 0.249 36 V C 2.668 178.637 176.094 -0.208 0.000 1.057 36 V CA 2.597 64.403 62.300 -0.823 0.000 1.032 36 V CB -1.508 30.023 31.823 -0.487 0.000 0.645 36 V HN 0.831 nan 8.190 nan 0.000 0.447 37 T N -0.440 114.098 114.554 -0.026 0.000 2.684 37 T HA -0.256 4.093 4.350 -0.002 0.000 0.267 37 T C 1.935 176.665 174.700 0.049 0.000 1.036 37 T CA 1.760 63.940 62.100 0.133 0.000 1.148 37 T CB -0.333 68.553 68.868 0.031 0.000 0.863 37 T HN 0.535 nan 8.240 nan 0.000 0.436 38 E N 1.480 121.664 120.200 -0.025 0.000 2.051 38 E HA -0.197 4.152 4.350 -0.002 0.000 0.192 38 E C 2.250 178.871 176.600 0.035 0.000 0.991 38 E CA 1.481 57.880 56.400 -0.003 0.000 0.799 38 E CB -0.224 29.463 29.700 -0.021 0.000 0.748 38 E HN 0.288 nan 8.360 nan 0.000 0.449 39 K N 0.772 121.199 120.400 0.044 0.000 2.103 39 K HA -0.099 4.220 4.320 -0.002 0.000 0.207 39 K C 2.323 178.986 176.600 0.107 0.000 1.048 39 K CA 1.385 57.747 56.287 0.124 0.000 0.930 39 K CB -0.489 32.178 32.500 0.278 0.000 0.716 39 K HN 0.221 nan 8.250 nan 0.000 0.444 40 L N -0.002 121.279 121.223 0.097 0.000 2.127 40 L HA -0.046 4.292 4.340 -0.002 0.000 0.203 40 L C 2.565 179.492 176.870 0.095 0.000 1.080 40 L CA 0.983 55.883 54.840 0.099 0.000 0.768 40 L CB -0.508 41.621 42.059 0.117 0.000 0.924 40 L HN 0.244 nan 8.230 nan 0.000 0.444 41 Q N 0.483 120.339 119.800 0.094 0.000 2.226 41 Q HA -0.229 4.110 4.340 -0.002 0.000 0.204 41 Q C 1.949 177.977 176.000 0.047 0.000 0.975 41 Q CA 1.649 57.490 55.803 0.063 0.000 0.866 41 Q CB -0.061 28.701 28.738 0.040 0.000 0.915 41 Q HN 0.648 nan 8.270 nan 0.000 0.440 42 E N 0.507 120.737 120.200 0.050 0.000 2.274 42 E HA -0.118 4.231 4.350 -0.002 0.000 0.194 42 E C 1.188 177.814 176.600 0.043 0.000 0.996 42 E CA 0.635 57.061 56.400 0.043 0.000 0.840 42 E CB 0.116 29.845 29.700 0.049 0.000 0.772 42 E HN 0.010 nan 8.360 nan 0.000 0.491 43 K N 0.264 120.694 120.400 0.050 0.000 2.417 43 K HA 0.112 4.431 4.320 -0.002 0.000 0.196 43 K C 1.013 177.636 176.600 0.039 0.000 1.023 43 K CA 0.626 56.940 56.287 0.044 0.000 1.122 43 K CB 0.771 33.301 32.500 0.049 0.000 0.850 43 K HN 0.370 nan 8.250 nan 0.000 0.521 44 G N 1.779 110.602 108.800 0.039 0.000 2.153 44 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.252 44 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.252 44 G C 0.102 175.027 174.900 0.040 0.000 0.994 44 G CA 0.122 45.243 45.100 0.034 0.000 0.698 44 G HN 0.237 nan 8.290 nan 0.000 0.521 45 L N 0.026 121.281 121.223 0.054 0.000 2.418 45 L HA 0.451 4.790 4.340 -0.002 0.000 0.265 45 L C 0.506 177.427 176.870 0.086 0.000 1.143 45 L CA -0.655 54.224 54.840 0.065 0.000 0.809 45 L CB 0.824 42.925 42.059 0.069 0.000 1.124 45 L HN 0.118 nan 8.230 nan 0.000 0.456 46 D N 1.802 122.255 120.400 0.088 0.000 2.494 46 D HA 0.246 4.885 4.640 -0.002 0.000 0.217 46 D C -1.317 175.087 176.300 0.173 0.000 1.153 46 D CA 0.072 54.127 54.000 0.092 0.000 0.954 46 D CB -0.097 40.739 40.800 0.060 0.000 1.034 46 D HN 0.244 nan 8.370 nan 0.000 0.518 47 F N 2.397 122.342 119.950 -0.009 0.000 2.730 47 F HA 0.245 4.771 4.527 -0.002 0.000 0.335 47 F C 0.237 176.025 175.800 -0.019 0.000 1.212 47 F CA -0.656 57.335 58.000 -0.015 0.000 1.016 47 F CB 1.129 40.118 39.000 -0.018 0.000 1.290 47 F HN 0.130 nan 8.300 nan 0.000 0.495 48 S N 1.241 116.606 115.700 -0.557 0.000 2.523 48 S HA 0.143 4.612 4.470 -0.002 0.000 0.217 48 S C 0.433 174.705 174.600 -0.547 0.000 0.996 48 S CA -0.020 57.920 58.200 -0.432 0.000 0.921 48 S CB -0.231 62.835 63.200 -0.222 0.000 0.829 48 S HN 0.494 nan 8.310 nan 0.000 0.495 49 T N 5.490 119.499 114.554 -0.909 0.000 2.817 49 T HA 0.276 4.625 4.350 -0.002 0.000 0.295 49 T C -2.733 171.744 174.700 -0.372 0.000 0.958 49 T CA -0.616 61.158 62.100 -0.544 0.000 1.157 49 T CB 0.548 69.167 68.868 -0.416 0.000 0.898 49 T HN 0.173 nan 8.240 nan 0.000 0.536 50 P HA 0.254 nan 4.420 nan 0.000 0.267 50 P C -0.538 176.778 177.300 0.026 0.000 1.209 50 P CA -0.041 63.017 63.100 -0.071 0.000 0.763 50 P CB 0.356 32.022 31.700 -0.057 0.000 0.816 51 M N 3.633 123.256 119.600 0.038 0.000 2.284 51 M HA 0.403 4.882 4.480 -0.002 0.000 0.281 51 M C -2.072 174.197 176.300 -0.051 0.000 1.083 51 M CA -0.679 54.665 55.300 0.073 0.000 0.965 51 M CB 1.747 34.431 32.600 0.139 0.000 1.717 51 M HN -0.078 nan 8.290 nan 0.000 0.479 52 V N 5.897 125.785 119.914 -0.043 0.000 2.540 52 V HA 0.580 4.699 4.120 -0.002 0.000 0.302 52 V C -0.545 175.504 176.094 -0.076 0.000 1.035 52 V CA -0.554 61.672 62.300 -0.124 0.000 0.873 52 V CB 2.157 33.924 31.823 -0.093 0.000 0.992 52 V HN 0.798 nan 8.190 nan 0.000 0.428 53 I N 5.491 125.992 120.570 -0.116 0.000 2.377 53 I HA 0.492 4.661 4.170 -0.002 0.000 0.293 53 I C -0.729 175.387 176.117 -0.002 0.000 0.987 53 I CA -0.421 60.883 61.300 0.007 0.000 1.185 53 I CB 1.571 39.652 38.000 0.135 0.000 1.341 53 I HN 0.316 nan 8.210 nan 0.000 0.455 54 L N 6.040 127.295 121.223 0.053 0.000 2.362 54 L HA 0.482 4.821 4.340 -0.002 0.000 0.275 54 L C -0.543 176.415 176.870 0.146 0.000 0.998 54 L CA -0.822 54.058 54.840 0.067 0.000 0.820 54 L CB 1.730 43.819 42.059 0.049 0.000 1.270 54 L HN 0.469 nan 8.230 nan 0.000 0.415 55 E N 3.847 124.176 120.200 0.217 0.000 2.109 55 E HA 0.420 4.769 4.350 -0.002 0.000 0.278 55 E C -0.421 176.307 176.600 0.214 0.000 0.954 55 E CA -0.228 56.322 56.400 0.250 0.000 0.779 55 E CB 2.559 32.468 29.700 0.349 0.000 1.093 55 E HN 0.424 nan 8.360 nan 0.000 0.401 59 P HA -0.203 nan 4.420 nan 0.000 0.217 59 P C 1.303 178.563 177.300 -0.068 0.000 1.162 59 P CA 1.450 64.506 63.100 -0.074 0.000 0.901 59 P CB 0.418 32.086 31.700 -0.053 0.000 0.793 60 Q N -0.811 118.937 119.800 -0.088 0.000 2.124 60 Q HA -0.168 4.171 4.340 -0.002 0.000 0.202 60 Q C 2.067 178.035 176.000 -0.053 0.000 0.977 60 Q CA 1.196 56.962 55.803 -0.062 0.000 0.850 60 Q CB -0.509 28.191 28.738 -0.063 0.000 0.901 60 Q HN 0.439 nan 8.270 nan 0.000 0.429 61 E N 0.377 120.525 120.200 -0.086 0.000 2.106 61 E HA -0.095 4.254 4.350 -0.002 0.000 0.192 61 E C 1.894 178.496 176.600 0.003 0.000 0.984 61 E CA 0.923 57.300 56.400 -0.039 0.000 0.806 61 E CB -0.057 29.611 29.700 -0.053 0.000 0.750 61 E HN 0.280 nan 8.360 nan 0.000 0.458 62 A N 1.710 124.528 122.820 -0.003 0.000 1.877 62 A HA -0.091 4.228 4.320 -0.002 0.000 0.216 62 A C 2.456 180.055 177.584 0.025 0.000 1.186 62 A CA 2.046 54.101 52.037 0.030 0.000 0.620 62 A CB -0.643 18.374 19.000 0.028 0.000 0.822 62 A HN 0.267 nan 8.150 nan 0.000 0.443 63 A N -0.433 122.392 122.820 0.007 0.000 1.908 63 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 63 A C 2.221 179.812 177.584 0.012 0.000 1.181 63 A CA 1.916 53.958 52.037 0.008 0.000 0.627 63 A CB -0.507 18.492 19.000 -0.002 0.000 0.818 63 A HN 0.555 nan 8.150 nan 0.000 0.445 64 R N -0.195 120.311 120.500 0.009 0.000 2.080 64 R HA -0.161 4.178 4.340 -0.002 0.000 0.236 64 R C 2.138 178.452 176.300 0.023 0.000 1.137 64 R CA 2.394 58.501 56.100 0.013 0.000 0.943 64 R CB -0.528 29.779 30.300 0.011 0.000 0.846 64 R HN 0.519 nan 8.270 nan 0.000 0.431 65 V N -1.539 118.396 119.914 0.035 0.000 2.453 65 V HA -0.097 4.022 4.120 -0.002 0.000 0.247 65 V C 2.150 178.270 176.094 0.045 0.000 1.048 65 V CA 1.424 63.752 62.300 0.046 0.000 1.049 65 V CB -0.656 31.208 31.823 0.068 0.000 0.672 65 V HN 0.240 nan 8.190 nan 0.000 0.457 66 L N 0.749 121.997 121.223 0.043 0.000 2.141 66 L HA -0.047 4.292 4.340 -0.002 0.000 0.209 66 L C 2.486 179.372 176.870 0.026 0.000 1.094 66 L CA 1.481 56.344 54.840 0.039 0.000 0.763 66 L CB -0.726 41.356 42.059 0.038 0.000 0.908 66 L HN 0.361 nan 8.230 nan 0.000 0.437 67 N N -0.537 118.175 118.700 0.020 0.000 2.515 67 N HA -0.102 4.637 4.740 -0.002 0.000 0.185 67 N C 1.490 177.008 175.510 0.012 0.000 1.109 67 N CA 0.678 53.737 53.050 0.014 0.000 0.903 67 N CB 0.175 38.668 38.487 0.010 0.000 0.969 67 N HN 0.348 nan 8.380 nan 0.000 0.450 68 E N -0.074 120.135 120.200 0.016 0.000 2.251 68 E HA 0.098 4.447 4.350 -0.002 0.000 0.194 68 E C 0.072 176.679 176.600 0.012 0.000 0.964 68 E CA 0.404 56.813 56.400 0.014 0.000 0.868 68 E CB 0.293 30.003 29.700 0.017 0.000 0.828 68 E HN 0.106 nan 8.360 nan 0.000 0.481 69 N N 0.366 119.075 118.700 0.016 0.000 2.655 69 N HA 0.018 4.757 4.740 -0.002 0.000 0.277 69 N C 0.092 175.607 175.510 0.008 0.000 1.177 69 N CA -0.128 52.926 53.050 0.007 0.000 0.882 69 N CB 1.024 39.516 38.487 0.009 0.000 1.481 69 N HN -0.100 nan 8.380 nan 0.000 0.547 70 L N 3.993 125.215 121.223 -0.002 0.000 2.127 70 L HA 0.036 4.375 4.340 -0.002 0.000 0.211 70 L C 1.777 178.641 176.870 -0.009 0.000 1.089 70 L CA 1.689 56.533 54.840 0.007 0.000 0.757 70 L CB -0.205 41.858 42.059 0.006 0.000 0.899 70 L HN 0.696 nan 8.230 nan 0.000 0.434 71 L N -1.944 119.221 121.223 -0.097 0.000 2.450 71 L HA -0.148 4.191 4.340 -0.002 0.000 0.224 71 L C 2.369 179.139 176.870 -0.166 0.000 1.149 71 L CA 0.328 54.988 54.840 -0.299 0.000 0.816 71 L CB -0.648 41.165 42.059 -0.411 0.000 0.932 71 L HN 0.145 nan 8.230 nan 0.000 0.449 72 V N 0.587 120.515 119.914 0.023 0.000 2.913 72 V HA -0.125 3.994 4.120 -0.002 0.000 0.260 72 V C 2.302 178.503 176.094 0.179 0.000 1.098 72 V CA 1.651 64.051 62.300 0.167 0.000 1.121 72 V CB -0.305 31.610 31.823 0.154 0.000 0.714 72 V HN 0.528 nan 8.190 nan 0.000 0.487 73 G N -1.259 107.630 108.800 0.148 0.000 2.470 73 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.220 73 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.220 73 G C 1.200 176.195 174.900 0.158 0.000 1.121 73 G CA 0.807 46.001 45.100 0.156 0.000 0.766 73 G HN 0.595 nan 8.290 nan 0.000 0.553 74 Y N -0.548 119.625 120.300 -0.211 0.000 2.574 74 Y HA 0.139 4.689 4.550 -0.001 0.000 0.294 74 Y C 1.158 176.718 175.900 -0.566 0.000 1.142 74 Y CA -0.246 57.596 58.100 -0.431 0.000 1.314 74 Y CB -0.189 37.882 38.460 -0.649 0.000 0.991 74 Y HN 0.229 nan 8.280 nan 0.000 0.555 75 F N -1.221 118.840 119.950 0.186 0.000 2.735 75 F HA 0.305 4.831 4.527 -0.001 0.000 0.308 75 F C 0.030 175.896 175.800 0.110 0.000 1.112 75 F CA -0.723 57.354 58.000 0.128 0.000 1.235 75 F CB -0.039 39.028 39.000 0.112 0.000 1.027 75 F HN -0.286 nan 8.300 nan 0.000 0.528 76 L N 0.832 122.181 121.223 0.210 0.000 2.334 76 L HA 0.567 4.906 4.340 -0.002 0.000 0.272 76 L C -1.898 175.045 176.870 0.121 0.000 1.020 76 L CA -1.848 53.092 54.840 0.167 0.000 0.812 76 L CB 1.059 43.197 42.059 0.132 0.000 1.264 76 L HN -0.130 nan 8.230 nan 0.000 0.439 80 L N 2.986 124.269 121.223 0.100 0.000 2.388 80 L HA 0.714 5.053 4.340 -0.002 0.000 0.264 80 L C -0.906 176.016 176.870 0.088 0.000 0.998 80 L CA -1.325 53.563 54.840 0.079 0.000 0.817 80 L CB 2.301 44.388 42.059 0.046 0.000 1.338 80 L HN 0.301 nan 8.230 nan 0.000 0.414 81 V N 2.363 122.339 119.914 0.103 0.000 2.638 81 V HA 0.473 4.592 4.120 -0.002 0.000 0.306 81 V C -0.473 175.742 176.094 0.201 0.000 1.052 81 V CA -0.663 61.713 62.300 0.128 0.000 0.885 81 V CB 2.415 34.300 31.823 0.103 0.000 0.999 81 V HN 0.411 nan 8.190 nan 0.000 0.424 82 V N 6.100 126.109 119.914 0.159 0.000 2.417 82 V HA 0.676 4.795 4.120 -0.002 0.000 0.291 82 V C -0.748 175.463 176.094 0.195 0.000 1.024 82 V CA -0.524 61.841 62.300 0.108 0.000 0.861 82 V CB 1.161 32.992 31.823 0.015 0.000 0.985 82 V HN 0.930 nan 8.190 nan 0.000 0.436 83 Y N 1.633 121.907 120.300 -0.044 0.000 2.655 83 Y HA 0.713 5.262 4.550 -0.002 0.000 0.336 83 Y C -0.723 175.146 175.900 -0.051 0.000 1.154 83 Y CA -1.243 56.831 58.100 -0.043 0.000 1.055 83 Y CB 1.887 40.336 38.460 -0.020 0.000 1.295 83 Y HN 0.479 nan 8.280 nan 0.000 0.465 84 Q N 2.098 121.913 119.800 0.024 0.000 2.357 84 Q HA 0.326 4.664 4.340 -0.002 0.000 0.266 84 Q C -1.678 174.321 176.000 -0.002 0.000 1.021 84 Q CA -0.528 55.235 55.803 -0.067 0.000 0.784 84 Q CB 1.747 30.450 28.738 -0.058 0.000 1.243 84 Q HN 0.867 nan 8.270 nan 0.000 0.465 85 E N 4.304 124.481 120.200 -0.039 0.000 2.224 85 E HA 0.228 4.577 4.350 -0.002 0.000 0.265 85 E C -0.765 175.821 176.600 -0.024 0.000 0.878 85 E CA -0.441 55.970 56.400 0.018 0.000 0.759 85 E CB 0.686 30.448 29.700 0.104 0.000 1.164 85 E HN 0.763 nan 8.360 nan 0.000 0.414 86 N N 3.355 122.044 118.700 -0.019 0.000 2.758 86 N HA -0.216 4.523 4.740 -0.002 0.000 0.248 86 N C 0.598 176.085 175.510 -0.038 0.000 1.076 86 N CA 1.224 54.259 53.050 -0.025 0.000 0.696 86 N CB -1.503 36.972 38.487 -0.019 0.000 0.979 86 N HN 0.987 nan 8.380 nan 0.000 0.550 87 G N -1.668 107.105 108.800 -0.044 0.000 2.196 87 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.268 87 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.268 87 G C 0.174 175.038 174.900 -0.059 0.000 0.975 87 G CA 1.193 46.264 45.100 -0.048 0.000 0.648 87 G HN 0.789 nan 8.290 nan 0.000 0.538 88 T N 0.343 114.853 114.554 -0.073 0.000 2.856 88 T HA 0.626 4.975 4.350 -0.002 0.000 0.283 88 T C 0.280 174.896 174.700 -0.141 0.000 1.008 88 T CA 0.495 62.539 62.100 -0.094 0.000 0.997 88 T CB 1.257 70.072 68.868 -0.089 0.000 0.992 88 T HN 0.174 nan 8.240 nan 0.000 0.454 89 T N 5.047 119.512 114.554 -0.150 0.000 2.882 89 T HA 0.556 4.905 4.350 -0.002 0.000 0.287 89 T C -0.411 174.125 174.700 -0.275 0.000 0.992 89 T CA -0.583 61.395 62.100 -0.204 0.000 1.076 89 T CB 0.780 69.562 68.868 -0.144 0.000 0.961 89 T HN 0.520 nan 8.240 nan 0.000 0.490 90 K N 1.613 121.749 120.400 -0.440 0.000 2.482 90 K HA 0.677 4.995 4.320 -0.002 0.000 0.257 90 K C -1.144 175.219 176.600 -0.395 0.000 0.969 90 K CA -0.828 55.180 56.287 -0.465 0.000 0.842 90 K CB 2.359 34.449 32.500 -0.683 0.000 1.359 90 K HN 0.429 nan 8.250 nan 0.000 0.441 91 I N 0.960 121.392 120.570 -0.229 0.000 2.466 91 I HA 0.497 4.666 4.170 -0.002 0.000 0.289 91 I C -0.149 175.942 176.117 -0.043 0.000 1.026 91 I CA -0.664 60.581 61.300 -0.093 0.000 1.078 91 I CB 2.178 40.139 38.000 -0.066 0.000 1.249 91 I HN 0.742 nan 8.210 nan 0.000 0.429 92 G N 6.115 114.964 108.800 0.081 0.000 2.642 92 G HA2 0.886 4.845 3.960 -0.002 0.000 0.293 92 G HA3 0.886 4.845 3.960 -0.002 0.000 0.293 92 G C -1.179 173.781 174.900 0.099 0.000 1.341 92 G CA -0.739 44.410 45.100 0.083 0.000 0.916 92 G HN 0.615 nan 8.290 nan 0.000 0.474 93 M N -0.166 119.499 119.600 0.108 0.000 2.413 93 M HA 0.587 5.065 4.480 -0.002 0.000 0.287 93 M C -3.155 173.229 176.300 0.141 0.000 1.186 93 M CA -1.924 53.449 55.300 0.122 0.000 0.927 93 M CB 2.952 35.617 32.600 0.109 0.000 1.715 93 M HN 0.292 nan 8.290 nan 0.000 0.478 94 P HA 0.193 nan 4.420 nan 0.000 0.275 94 P C -1.293 176.105 177.300 0.164 0.000 1.227 94 P CA 0.012 63.276 63.100 0.273 0.000 0.781 94 P CB 0.658 32.558 31.700 0.334 0.000 0.906 95 K N 4.559 125.041 120.400 0.137 0.000 2.416 95 K HA 0.086 4.405 4.320 -0.002 0.000 0.283 95 K C -1.619 174.996 176.600 0.024 0.000 1.037 95 K CA -1.270 55.054 56.287 0.061 0.000 0.995 95 K CB 0.035 32.553 32.500 0.029 0.000 0.938 95 K HN 0.302 nan 8.250 nan 0.000 0.475 96 P HA -0.223 nan 4.420 nan 0.000 0.216 96 P C 1.207 178.467 177.300 -0.068 0.000 1.150 96 P CA 1.391 64.475 63.100 -0.025 0.000 0.843 96 P CB 0.111 31.816 31.700 0.008 0.000 0.787 97 T N -4.519 110.009 114.554 -0.045 0.000 2.867 97 T HA -0.088 4.261 4.350 -0.002 0.000 0.268 97 T C 1.722 176.385 174.700 -0.061 0.000 1.057 97 T CA 1.077 63.148 62.100 -0.049 0.000 1.136 97 T CB -0.764 68.083 68.868 -0.035 0.000 0.874 97 T HN -0.100 nan 8.240 nan 0.000 0.466 98 M N 0.726 120.300 119.600 -0.043 0.000 2.236 98 M HA 0.276 4.755 4.480 -0.002 0.000 0.266 98 M C 2.329 178.558 176.300 -0.119 0.000 1.070 98 M CA 0.845 56.128 55.300 -0.029 0.000 1.137 98 M CB -1.099 31.540 32.600 0.065 0.000 1.378 98 M HN 0.308 nan 8.290 nan 0.000 0.426 99 L N -0.723 120.364 121.223 -0.226 0.000 2.005 99 L HA -0.163 4.176 4.340 -0.002 0.000 0.207 99 L C 2.470 178.881 176.870 -0.764 0.000 1.072 99 L CA 0.877 55.359 54.840 -0.596 0.000 0.744 99 L CB -0.846 40.773 42.059 -0.734 0.000 0.895 99 L HN 0.027 nan 8.230 nan 0.000 0.433 100 V N 0.319 119.941 119.914 -0.487 0.000 2.626 100 V HA -0.171 3.948 4.120 -0.002 0.000 0.252 100 V C 2.575 178.597 176.094 -0.120 0.000 1.067 100 V CA 1.711 63.858 62.300 -0.256 0.000 1.081 100 V CB -1.091 30.667 31.823 -0.109 0.000 0.686 100 V HN 0.596 nan 8.190 nan 0.000 0.468 101 G N -0.435 108.298 108.800 -0.111 0.000 2.450 101 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.220 101 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.220 101 G C 1.544 176.428 174.900 -0.027 0.000 1.130 101 G CA 0.889 45.958 45.100 -0.051 0.000 0.760 101 G HN 0.471 nan 8.290 nan 0.000 0.557 102 M N -0.106 119.474 119.600 -0.034 0.000 2.460 102 M HA 0.131 4.610 4.480 -0.002 0.000 0.263 102 M C 2.295 178.630 176.300 0.058 0.000 1.071 102 M CA 0.878 56.194 55.300 0.026 0.000 1.096 102 M CB -0.162 32.482 32.600 0.073 0.000 1.408 102 M HN 0.224 nan 8.290 nan 0.000 0.463 103 M N -0.680 118.955 119.600 0.057 0.000 2.595 103 M HA 0.027 4.506 4.480 -0.002 0.000 0.248 103 M C 0.441 176.757 176.300 0.026 0.000 1.119 103 M CA 0.214 55.552 55.300 0.063 0.000 1.079 103 M CB -0.369 32.285 32.600 0.089 0.000 1.472 103 M HN 0.276 nan 8.290 nan 0.000 0.501 104 N N 2.131 120.841 118.700 0.016 0.000 2.740 104 N HA -0.184 4.555 4.740 -0.002 0.000 0.248 104 N C -1.040 174.473 175.510 0.006 0.000 1.062 104 N CA 0.603 53.657 53.050 0.008 0.000 0.704 104 N CB -0.853 37.638 38.487 0.007 0.000 0.968 104 N HN 0.345 nan 8.380 nan 0.000 0.547 105 D N -0.906 119.498 120.400 0.007 0.000 2.404 105 D HA 0.350 4.989 4.640 -0.002 0.000 0.267 105 D C -1.692 174.610 176.300 0.004 0.000 1.194 105 D CA -1.973 52.031 54.000 0.006 0.000 0.910 105 D CB 1.204 42.011 40.800 0.011 0.000 1.090 105 D HN 0.095 nan 8.370 nan 0.000 0.511 106 P HA -0.179 nan 4.420 nan 0.000 0.215 106 P C 1.164 178.465 177.300 0.001 0.000 1.163 106 P CA 1.708 64.809 63.100 0.000 0.000 0.894 106 P CB 0.340 32.040 31.700 -0.000 0.000 0.791 107 A N -1.053 121.769 122.820 0.003 0.000 1.902 107 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 107 A C 2.175 179.763 177.584 0.008 0.000 1.181 107 A CA 1.518 53.558 52.037 0.005 0.000 0.623 107 A CB -1.645 17.358 19.000 0.005 0.000 0.818 107 A HN 0.166 nan 8.150 nan 0.000 0.443 108 L N -0.099 121.130 121.223 0.011 0.000 2.083 108 L HA -0.102 4.237 4.340 -0.002 0.000 0.209 108 L C 2.262 179.139 176.870 0.012 0.000 1.083 108 L CA 2.467 57.317 54.840 0.017 0.000 0.752 108 L CB -0.468 41.605 42.059 0.024 0.000 0.899 108 L HN 0.436 nan 8.230 nan 0.000 0.433 109 K N -0.791 119.611 120.400 0.003 0.000 2.147 109 K HA -0.246 4.073 4.320 -0.002 0.000 0.205 109 K C 2.030 178.627 176.600 -0.004 0.000 1.049 109 K CA 1.452 57.734 56.287 -0.007 0.000 0.936 109 K CB 0.027 32.519 32.500 -0.013 0.000 0.722 109 K HN 0.305 nan 8.250 nan 0.000 0.446 110 E N 0.874 121.074 120.200 -0.000 0.000 2.152 110 E HA -0.085 4.263 4.350 -0.002 0.000 0.192 110 E C 1.615 178.219 176.600 0.006 0.000 0.983 110 E CA 0.985 57.385 56.400 0.000 0.000 0.818 110 E CB -0.030 29.670 29.700 0.001 0.000 0.758 110 E HN 0.371 nan 8.360 nan 0.000 0.467 111 I N 0.046 120.623 120.570 0.013 0.000 2.439 111 I HA -0.144 4.024 4.170 -0.002 0.000 0.251 111 I C 2.236 178.371 176.117 0.029 0.000 1.139 111 I CA 0.806 62.119 61.300 0.022 0.000 1.438 111 I CB -0.280 37.736 38.000 0.026 0.000 1.085 111 I HN 0.153 nan 8.210 nan 0.000 0.427 112 A N 0.888 123.721 122.820 0.022 0.000 1.972 112 A HA -0.136 4.183 4.320 -0.002 0.000 0.219 112 A C 2.543 180.134 177.584 0.011 0.000 1.169 112 A CA 1.699 53.749 52.037 0.021 0.000 0.635 112 A CB -0.667 18.331 19.000 -0.003 0.000 0.810 112 A HN 0.414 nan 8.150 nan 0.000 0.446 113 A N 0.152 122.972 122.820 0.000 0.000 1.933 113 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 113 A C 1.743 179.325 177.584 -0.004 0.000 1.175 113 A CA 1.838 53.868 52.037 -0.012 0.000 0.628 113 A CB -0.498 18.492 19.000 -0.016 0.000 0.814 113 A HN 0.476 nan 8.150 nan 0.000 0.444 114 D N 0.226 120.634 120.400 0.014 0.000 2.084 114 D HA -0.122 4.517 4.640 -0.002 0.000 0.194 114 D C 1.891 178.222 176.300 0.052 0.000 0.990 114 D CA 1.306 55.322 54.000 0.028 0.000 0.826 114 D CB -0.433 40.389 40.800 0.037 0.000 0.971 114 D HN 0.523 nan 8.370 nan 0.000 0.453 115 I N 1.033 121.649 120.570 0.077 0.000 2.163 115 I HA -0.261 3.908 4.170 -0.002 0.000 0.243 115 I C 2.513 178.664 176.117 0.056 0.000 1.085 115 I CA 1.195 62.575 61.300 0.133 0.000 1.347 115 I CB -0.269 37.823 38.000 0.153 0.000 1.044 115 I HN 0.030 nan 8.210 nan 0.000 0.408 116 E N 1.228 121.434 120.200 0.010 0.000 2.085 116 E HA -0.252 4.097 4.350 -0.002 0.000 0.194 116 E C 2.190 178.743 176.600 -0.079 0.000 0.994 116 E CA 1.177 57.552 56.400 -0.042 0.000 0.801 116 E CB 0.149 29.817 29.700 -0.053 0.000 0.743 116 E HN 0.212 nan 8.360 nan 0.000 0.453 117 K N 0.536 120.900 120.400 -0.059 0.000 2.063 117 K HA -0.140 4.179 4.320 -0.002 0.000 0.208 117 K C 2.235 178.805 176.600 -0.049 0.000 1.048 117 K CA 1.324 57.568 56.287 -0.072 0.000 0.928 117 K CB -0.223 32.252 32.500 -0.041 0.000 0.713 117 K HN 0.205 nan 8.250 nan 0.000 0.442 118 R N 0.367 120.867 120.500 -0.001 0.000 2.075 118 R HA 0.006 4.345 4.340 -0.002 0.000 0.232 118 R C 2.557 178.818 176.300 -0.066 0.000 1.126 118 R CA 0.909 57.026 56.100 0.028 0.000 0.963 118 R CB -0.405 29.997 30.300 0.169 0.000 0.858 118 R HN 0.105 nan 8.270 nan 0.000 0.435 119 L N 0.441 121.571 121.223 -0.155 0.000 2.083 119 L HA -0.142 4.196 4.340 -0.002 0.000 0.209 119 L C 2.710 179.528 176.870 -0.087 0.000 1.083 119 L CA 1.165 55.867 54.840 -0.230 0.000 0.752 119 L CB -0.602 41.314 42.059 -0.239 0.000 0.899 119 L HN 0.265 nan 8.230 nan 0.000 0.433 120 A N 0.065 122.838 122.820 -0.079 0.000 1.902 120 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 120 A C 2.531 180.123 177.584 0.013 0.000 1.181 120 A CA 1.716 53.717 52.037 -0.060 0.000 0.623 120 A CB -0.644 18.138 19.000 -0.363 0.000 0.818 120 A HN 0.405 nan 8.150 nan 0.000 0.443 121 A N -0.956 121.849 122.820 -0.025 0.000 1.933 121 A HA -0.158 4.160 4.320 -0.002 0.000 0.218 121 A C 2.294 179.888 177.584 0.016 0.000 1.175 121 A CA 1.655 53.694 52.037 0.002 0.000 0.628 121 A CB -1.258 17.742 19.000 0.001 0.000 0.814 121 A HN 0.609 nan 8.150 nan 0.000 0.444 122 C N -1.229 118.068 119.300 -0.004 0.000 2.429 122 C HA -0.063 4.396 4.460 -0.002 0.000 0.277 122 C C 2.537 177.533 174.990 0.011 0.000 1.262 122 C CA 1.011 60.026 59.018 -0.006 0.000 1.733 122 C CB -1.457 26.249 27.740 -0.056 0.000 2.010 122 C HN 0.565 nan 8.230 nan 0.000 0.483 123 L N 1.012 122.255 121.223 0.035 0.000 2.046 123 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 123 L C 2.162 179.062 176.870 0.051 0.000 1.077 123 L CA 1.899 56.770 54.840 0.052 0.000 0.747 123 L CB -0.949 41.182 42.059 0.120 0.000 0.896 123 L HN 0.305 nan 8.230 nan 0.000 0.432 124 D N -0.612 119.841 120.400 0.088 0.000 2.182 124 D HA -0.162 4.477 4.640 -0.002 0.000 0.201 124 D C 2.214 178.531 176.300 0.029 0.000 0.986 124 D CA 0.873 54.914 54.000 0.067 0.000 0.847 124 D CB -0.107 40.741 40.800 0.080 0.000 0.942 124 D HN 0.306 nan 8.370 nan 0.000 0.467 125 R N -0.315 120.199 120.500 0.024 0.000 2.328 125 R HA 0.017 4.355 4.340 -0.002 0.000 0.207 125 R C 1.508 177.811 176.300 0.005 0.000 1.056 125 R CA 0.266 56.374 56.100 0.014 0.000 1.016 125 R CB -0.056 30.254 30.300 0.016 0.000 0.872 125 R HN 0.210 nan 8.270 nan 0.000 0.471 126 C N -0.197 119.103 119.300 -0.001 0.000 2.791 126 C HA 0.218 4.677 4.460 -0.002 0.000 0.270 126 C C 1.189 176.165 174.990 -0.024 0.000 1.257 126 C CA -0.623 58.387 59.018 -0.013 0.000 1.699 126 C CB -0.686 27.043 27.740 -0.019 0.000 1.904 126 C HN 0.347 nan 8.230 nan 0.000 0.603 127 R N 0.000 120.488 120.500 -0.021 0.000 2.786 127 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 127 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 127 R CB 0.000 30.288 30.300 -0.021 0.000 0.687 127 R HN 0.000 nan 8.270 nan 0.000 0.535