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 2f1d_1_P DATA FIRST_RESID 10 DATA SEQUENCE GRIGEVKRVT KETNVSVKIN LDGTGVADSS SGIPFLDHML DQLASHGLFD DATA SEQUENCE VHVRATGDVH IDDHHTNEDI ALAIGTALLK ALGERKGINR FGDFTAPLDE DATA SEQUENCE ALIHVSLDLS GRPYLGYNLE IPTQRVGTYD TQLVEHFFQS LVNTSGMTLH DATA SEQUENCE IRQLAGENSH HIIEATFKAF ARALRQATET DPR 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.910 174.900 0.017 0.000 0.946 10 G CA 0.000 45.111 45.100 0.018 0.000 0.502 11 R N 0.174 120.688 120.500 0.022 0.000 2.221 11 R HA 0.598 4.938 4.340 -0.000 0.000 0.327 11 R C -0.437 175.872 176.300 0.014 0.000 1.033 11 R CA -0.114 55.995 56.100 0.015 0.000 0.887 11 R CB 0.949 31.257 30.300 0.014 0.000 1.057 11 R HN 0.320 nan 8.270 nan 0.000 0.455 12 I N 1.138 121.712 120.570 0.007 0.000 2.569 12 I HA 0.415 4.585 4.170 -0.000 0.000 0.296 12 I C 0.360 176.476 176.117 -0.002 0.000 1.028 12 I CA -0.921 60.383 61.300 0.006 0.000 1.082 12 I CB 2.363 40.366 38.000 0.005 0.000 1.264 12 I HN 0.667 nan 8.210 nan 0.000 0.429 13 G N 3.998 112.797 108.800 -0.002 0.000 2.502 13 G HA2 0.546 4.506 3.960 -0.000 0.000 0.311 13 G HA3 0.546 4.506 3.960 -0.000 0.000 0.311 13 G C -1.057 173.846 174.900 0.005 0.000 1.270 13 G CA -0.262 44.835 45.100 -0.006 0.000 0.948 13 G HN 0.620 nan 8.290 nan 0.000 0.487 14 E N 1.020 121.222 120.200 0.004 0.000 2.210 14 E HA 0.615 4.965 4.350 -0.000 0.000 0.266 14 E C -1.281 175.324 176.600 0.008 0.000 0.883 14 E CA -0.654 55.753 56.400 0.011 0.000 0.761 14 E CB 2.836 32.539 29.700 0.005 0.000 1.156 14 E HN 0.251 nan 8.360 nan 0.000 0.412 15 V N 2.069 121.992 119.914 0.015 0.000 2.697 15 V HA 0.511 4.631 4.120 -0.000 0.000 0.300 15 V C -0.608 175.496 176.094 0.015 0.000 1.115 15 V CA -0.787 61.518 62.300 0.008 0.000 0.912 15 V CB 1.616 33.438 31.823 -0.001 0.000 1.024 15 V HN 0.664 nan 8.190 nan 0.000 0.431 16 K N 3.442 123.848 120.400 0.011 0.000 2.259 16 K HA 0.965 5.285 4.320 -0.000 0.000 0.252 16 K C -0.549 176.052 176.600 0.003 0.000 0.936 16 K CA -0.954 55.340 56.287 0.012 0.000 0.810 16 K CB 2.415 34.924 32.500 0.016 0.000 1.143 16 K HN 0.699 nan 8.250 nan 0.000 0.427 17 R N 1.733 122.234 120.500 0.001 0.000 2.531 17 R HA 0.434 4.774 4.340 -0.000 0.000 0.293 17 R C -2.051 174.246 176.300 -0.005 0.000 1.124 17 R CA -0.404 55.692 56.100 -0.006 0.000 0.945 17 R CB 1.652 31.944 30.300 -0.013 0.000 1.195 17 R HN 0.425 nan 8.270 nan 0.000 0.433 18 V N 3.999 123.910 119.914 -0.005 0.000 2.305 18 V HA 0.264 4.384 4.120 -0.000 0.000 0.275 18 V C 0.680 176.769 176.094 -0.008 0.000 1.020 18 V CA -0.711 61.587 62.300 -0.003 0.000 0.811 18 V CB 1.166 32.989 31.823 0.001 0.000 1.031 18 V HN 0.853 nan 8.190 nan 0.000 0.439 19 T N 0.918 115.465 114.554 -0.013 0.000 2.824 19 T HA 0.520 4.870 4.350 -0.000 0.000 0.277 19 T C 1.459 176.150 174.700 -0.015 0.000 0.975 19 T CA 0.110 62.197 62.100 -0.022 0.000 0.966 19 T CB 1.362 70.206 68.868 -0.041 0.000 1.054 19 T HN 0.619 nan 8.240 nan 0.000 0.533 20 K N -0.130 120.257 120.400 -0.021 0.000 2.360 20 K HA -0.045 4.275 4.320 -0.000 0.000 0.201 20 K C 1.818 178.419 176.600 0.002 0.000 1.046 20 K CA 1.930 58.211 56.287 -0.010 0.000 0.945 20 K CB -1.026 31.466 32.500 -0.015 0.000 0.750 20 K HN 0.888 nan 8.250 nan 0.000 0.464 21 E N -0.717 119.477 120.200 -0.011 0.000 2.244 21 E HA 0.065 4.415 4.350 -0.000 0.000 0.196 21 E C 0.776 177.409 176.600 0.055 0.000 0.939 21 E CA 0.861 57.276 56.400 0.025 0.000 0.884 21 E CB 0.953 30.625 29.700 -0.046 0.000 0.850 21 E HN 0.579 nan 8.360 nan 0.000 0.481 22 T N -1.245 113.326 114.554 0.028 0.000 2.893 22 T HA 0.327 4.677 4.350 -0.000 0.000 0.293 22 T C -0.957 173.754 174.700 0.018 0.000 1.027 22 T CA -1.029 61.091 62.100 0.034 0.000 0.988 22 T CB 1.647 70.537 68.868 0.036 0.000 1.043 22 T HN -0.094 nan 8.240 nan 0.000 0.461 23 N N 2.531 121.243 118.700 0.021 0.000 2.444 23 N HA 0.494 5.234 4.740 -0.000 0.000 0.262 23 N C -1.202 174.316 175.510 0.013 0.000 0.974 23 N CA -0.342 52.717 53.050 0.015 0.000 0.933 23 N CB 1.535 40.032 38.487 0.016 0.000 1.137 23 N HN 0.555 nan 8.380 nan 0.000 0.498 24 V N 1.627 121.547 119.914 0.009 0.000 2.680 24 V HA 0.559 4.679 4.120 -0.000 0.000 0.309 24 V C -0.206 175.895 176.094 0.012 0.000 1.052 24 V CA -0.784 61.520 62.300 0.006 0.000 0.908 24 V CB 1.689 33.511 31.823 -0.001 0.000 1.001 24 V HN 0.716 nan 8.190 nan 0.000 0.431 25 S N 3.115 118.825 115.700 0.016 0.000 2.689 25 S HA 0.767 5.237 4.470 -0.000 0.000 0.274 25 S C -1.520 173.113 174.600 0.055 0.000 1.176 25 S CA -0.380 57.846 58.200 0.043 0.000 1.014 25 S CB 1.500 64.741 63.200 0.069 0.000 1.071 25 S HN 0.557 nan 8.310 nan 0.000 0.478 26 V N 2.957 122.913 119.914 0.071 0.000 2.789 26 V HA 0.977 5.097 4.120 -0.000 0.000 0.311 26 V C -0.089 176.071 176.094 0.110 0.000 1.073 26 V CA -0.576 61.773 62.300 0.082 0.000 0.921 26 V CB 1.909 33.753 31.823 0.035 0.000 1.009 26 V HN 1.108 nan 8.190 nan 0.000 0.426 27 K N 3.835 124.324 120.400 0.147 0.000 2.637 27 K HA 0.854 5.174 4.320 -0.000 0.000 0.248 27 K C -1.437 175.217 176.600 0.090 0.000 0.971 27 K CA -0.255 56.094 56.287 0.103 0.000 0.858 27 K CB 1.556 34.105 32.500 0.080 0.000 1.170 27 K HN 0.666 nan 8.250 nan 0.000 0.443 28 I N 2.019 122.618 120.570 0.049 0.000 2.498 28 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 28 I C -0.571 175.564 176.117 0.030 0.000 1.032 28 I CA -1.064 60.259 61.300 0.039 0.000 1.073 28 I CB 2.408 40.404 38.000 -0.007 0.000 1.251 28 I HN 0.688 nan 8.210 nan 0.000 0.426 29 N N 6.606 125.347 118.700 0.068 0.000 2.469 29 N HA 0.342 5.082 4.740 -0.000 0.000 0.253 29 N C 0.655 176.251 175.510 0.145 0.000 0.970 29 N CA -0.312 52.787 53.050 0.081 0.000 0.940 29 N CB 1.624 40.162 38.487 0.085 0.000 1.128 29 N HN 0.624 nan 8.380 nan 0.000 0.503 30 L N 1.337 122.621 121.223 0.102 0.000 2.191 30 L HA -0.051 4.289 4.340 -0.000 0.000 0.212 30 L C 0.240 177.268 176.870 0.264 0.000 1.103 30 L CA 1.025 55.981 54.840 0.193 0.000 0.769 30 L CB -0.023 42.079 42.059 0.071 0.000 0.908 30 L HN 0.414 nan 8.230 nan 0.000 0.438 31 D N 0.649 121.135 120.400 0.143 0.000 3.058 31 D HA 0.198 4.838 4.640 -0.000 0.000 0.272 31 D C 0.822 177.163 176.300 0.068 0.000 1.350 31 D CA 0.093 54.146 54.000 0.089 0.000 0.863 31 D CB 0.617 41.449 40.800 0.052 0.000 1.064 31 D HN 0.157 nan 8.370 nan 0.000 0.488 32 G N 0.494 109.352 108.800 0.097 0.000 2.494 32 G HA2 0.224 4.184 3.960 -0.000 0.000 0.270 32 G HA3 0.224 4.184 3.960 -0.000 0.000 0.270 32 G C 0.992 175.899 174.900 0.012 0.000 1.423 32 G CA 0.170 45.309 45.100 0.065 0.000 1.055 32 G HN 0.180 nan 8.290 nan 0.000 0.536 33 T N -4.954 109.603 114.554 0.004 0.000 3.058 33 T HA 0.435 4.785 4.350 -0.000 0.000 0.278 33 T C 1.148 175.825 174.700 -0.038 0.000 0.974 33 T CA 1.056 63.142 62.100 -0.024 0.000 0.893 33 T CB 0.410 69.270 68.868 -0.015 0.000 1.138 33 T HN 2.235 nan 8.240 nan 0.000 0.529 34 G N 0.983 109.771 108.800 -0.020 0.000 2.526 34 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.225 34 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.225 34 G C -0.367 174.536 174.900 0.005 0.000 1.120 34 G CA -0.351 44.736 45.100 -0.022 0.000 0.904 34 G HN 0.681 nan 8.290 nan 0.000 0.498 35 V N 0.896 120.830 119.914 0.033 0.000 2.320 35 V HA 0.664 4.784 4.120 -0.000 0.000 0.265 35 V C 0.897 177.023 176.094 0.053 0.000 1.048 35 V CA 0.053 62.376 62.300 0.038 0.000 0.865 35 V CB 1.159 33.007 31.823 0.043 0.000 1.043 35 V HN 1.273 nan 8.190 nan 0.000 0.474 36 A N 3.819 126.662 122.820 0.037 0.000 2.316 36 A HA 0.594 4.914 4.320 -0.000 0.000 0.311 36 A C -0.075 177.528 177.584 0.031 0.000 1.339 36 A CA -0.205 51.852 52.037 0.033 0.000 0.960 36 A CB 0.117 19.125 19.000 0.013 0.000 1.152 36 A HN 0.753 nan 8.150 nan 0.000 0.547 37 D N 1.717 122.139 120.400 0.038 0.000 2.468 37 D HA 0.368 5.008 4.640 -0.000 0.000 0.272 37 D C -0.943 175.333 176.300 -0.039 0.000 1.221 37 D CA 0.157 54.179 54.000 0.037 0.000 0.860 37 D CB 0.554 41.431 40.800 0.129 0.000 1.190 37 D HN 0.210 nan 8.370 nan 0.000 0.509 38 S N 0.621 116.287 115.700 -0.057 0.000 2.500 38 S HA 0.706 5.176 4.470 -0.000 0.000 0.301 38 S C -0.958 173.591 174.600 -0.086 0.000 1.092 38 S CA -0.725 57.416 58.200 -0.097 0.000 1.030 38 S CB 1.835 64.984 63.200 -0.085 0.000 1.031 38 S HN 0.155 nan 8.310 nan 0.000 0.483 39 S N 1.582 117.221 115.700 -0.100 0.000 2.571 39 S HA 0.385 4.855 4.470 -0.000 0.000 0.238 39 S C 0.228 174.794 174.600 -0.056 0.000 1.153 39 S CA -0.456 57.704 58.200 -0.066 0.000 1.141 39 S CB 0.119 63.286 63.200 -0.054 0.000 1.133 39 S HN 0.725 nan 8.310 nan 0.000 0.464 40 S N 2.237 117.913 115.700 -0.040 0.000 2.632 40 S HA 0.457 4.927 4.470 -0.000 0.000 0.237 40 S C 1.488 176.091 174.600 0.004 0.000 1.037 40 S CA 0.512 58.699 58.200 -0.022 0.000 1.009 40 S CB 0.411 63.596 63.200 -0.026 0.000 0.974 40 S HN 1.886 nan 8.310 nan 0.000 0.544 41 G N 1.491 110.294 108.800 0.005 0.000 2.199 41 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 41 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 41 G C -0.056 174.868 174.900 0.039 0.000 0.982 41 G CA 0.305 45.419 45.100 0.024 0.000 0.632 41 G HN 0.614 nan 8.290 nan 0.000 0.529 42 I N 1.348 121.938 120.570 0.034 0.000 2.428 42 I HA 0.303 4.473 4.170 -0.000 0.000 0.279 42 I C -1.421 174.699 176.117 0.005 0.000 1.040 42 I CA -2.367 58.968 61.300 0.058 0.000 1.171 42 I CB 2.090 40.147 38.000 0.095 0.000 1.312 42 I HN -0.171 nan 8.210 nan 0.000 0.470 43 P HA -0.147 nan 4.420 nan 0.000 0.220 43 P C 1.468 178.758 177.300 -0.017 0.000 1.148 43 P CA 1.077 64.178 63.100 0.001 0.000 0.803 43 P CB 0.168 31.883 31.700 0.026 0.000 0.782 44 F N 0.011 119.862 119.950 -0.165 0.000 2.293 44 F HA -0.019 4.507 4.527 -0.000 0.000 0.297 44 F C 1.869 177.414 175.800 -0.424 0.000 1.089 44 F CA 0.662 58.516 58.000 -0.243 0.000 1.377 44 F CB -0.581 38.247 39.000 -0.287 0.000 1.051 44 F HN -0.249 nan 8.300 nan 0.000 0.511 45 L N 0.346 121.274 121.223 -0.490 0.000 2.156 45 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 45 L C 1.809 178.378 176.870 -0.501 0.000 1.095 45 L CA 1.758 56.229 54.840 -0.614 0.000 0.770 45 L CB -1.006 40.816 42.059 -0.395 0.000 0.914 45 L HN -0.011 nan 8.230 nan 0.000 0.439 46 D N -1.334 118.880 120.400 -0.310 0.000 2.097 46 D HA -0.236 4.404 4.640 -0.000 0.000 0.195 46 D C 2.012 178.165 176.300 -0.246 0.000 0.989 46 D CA 1.505 55.374 54.000 -0.218 0.000 0.827 46 D CB -0.210 40.519 40.800 -0.119 0.000 0.966 46 D HN 0.481 nan 8.370 nan 0.000 0.456 47 H N 0.086 118.920 119.070 -0.394 0.000 2.390 47 H HA -0.094 4.462 4.556 -0.000 0.000 0.298 47 H C 1.855 176.867 175.328 -0.527 0.000 1.106 47 H CA 1.455 57.257 56.048 -0.410 0.000 1.297 47 H CB -0.016 29.481 29.762 -0.443 0.000 1.375 47 H HN -0.033 nan 8.280 nan 0.000 0.509 48 M N -0.447 118.633 119.600 -0.867 0.000 2.200 48 M HA -0.055 4.425 4.480 -0.000 0.000 0.265 48 M C 2.424 178.254 176.300 -0.784 0.000 1.066 48 M CA 0.987 55.599 55.300 -1.146 0.000 1.127 48 M CB -0.837 30.607 32.600 -1.926 0.000 1.379 48 M HN 0.318 nan 8.290 nan 0.000 0.420 49 L N -0.279 120.616 121.223 -0.546 0.000 2.141 49 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 49 L C 1.939 178.742 176.870 -0.112 0.000 1.094 49 L CA 0.780 55.485 54.840 -0.224 0.000 0.763 49 L CB -0.694 41.271 42.059 -0.156 0.000 0.908 49 L HN 0.249 nan 8.230 nan 0.000 0.437 50 D N -0.373 119.925 120.400 -0.170 0.000 2.178 50 D HA -0.159 4.481 4.640 -0.000 0.000 0.201 50 D C 2.300 178.564 176.300 -0.060 0.000 0.980 50 D CA 0.936 54.879 54.000 -0.095 0.000 0.842 50 D CB 0.011 40.752 40.800 -0.098 0.000 0.948 50 D HN 0.346 nan 8.370 nan 0.000 0.472 51 Q N 0.087 119.810 119.800 -0.128 0.000 2.187 51 Q HA -0.042 4.298 4.340 -0.000 0.000 0.199 51 Q C 2.307 178.414 176.000 0.179 0.000 0.957 51 Q CA 0.199 56.016 55.803 0.022 0.000 0.857 51 Q CB -0.316 28.338 28.738 -0.140 0.000 0.929 51 Q HN 0.278 nan 8.270 nan 0.000 0.453 52 L N 0.838 122.174 121.223 0.188 0.000 2.093 52 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 52 L C 2.074 179.141 176.870 0.329 0.000 1.085 52 L CA 1.980 57.038 54.840 0.363 0.000 0.755 52 L CB -0.779 41.551 42.059 0.452 0.000 0.904 52 L HN 0.094 nan 8.230 nan 0.000 0.435 53 A N -1.470 121.479 122.820 0.216 0.000 1.898 53 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 53 A C 2.521 180.124 177.584 0.032 0.000 1.181 53 A CA 1.786 53.918 52.037 0.158 0.000 0.620 53 A CB -1.052 18.013 19.000 0.108 0.000 0.819 53 A HN 0.544 nan 8.150 nan 0.000 0.442 54 S N -1.679 114.041 115.700 0.033 0.000 2.414 54 S HA -0.111 4.359 4.470 -0.000 0.000 0.227 54 S C 1.823 176.311 174.600 -0.187 0.000 1.022 54 S CA 1.085 59.243 58.200 -0.069 0.000 0.958 54 S CB -0.479 62.686 63.200 -0.058 0.000 0.797 54 S HN 0.715 nan 8.310 nan 0.000 0.493 55 H N -0.908 118.107 119.070 -0.092 0.000 2.553 55 H HA 0.256 4.812 4.556 -0.000 0.000 0.276 55 H C 2.087 177.273 175.328 -0.236 0.000 0.979 55 H CA 0.835 56.813 56.048 -0.117 0.000 1.268 55 H CB -0.078 29.660 29.762 -0.040 0.000 1.450 55 H HN 0.540 nan 8.280 nan 0.000 0.527 56 G N 0.400 109.049 108.800 -0.252 0.000 2.939 56 G HA2 0.140 4.100 3.960 -0.000 0.000 0.210 56 G HA3 0.140 4.100 3.960 -0.000 0.000 0.210 56 G C 0.725 174.979 174.900 -1.076 0.000 1.160 56 G CA -0.224 44.403 45.100 -0.787 0.000 0.770 56 G HN 0.332 nan 8.290 nan 0.000 0.543 57 L N -0.522 120.350 121.223 -0.583 0.000 3.717 57 L HA -0.173 4.167 4.340 -0.000 0.000 0.414 57 L C -0.420 176.255 176.870 -0.325 0.000 1.228 57 L CA -0.130 54.485 54.840 -0.375 0.000 0.918 57 L CB -2.247 39.647 42.059 -0.276 0.000 1.865 57 L HN 0.187 nan 8.230 nan 0.000 0.922 58 F N -0.536 119.423 119.950 0.016 0.000 2.379 58 F HA 0.388 4.915 4.527 -0.000 0.000 0.332 58 F C 1.102 176.921 175.800 0.031 0.000 1.096 58 F CA -0.982 57.033 58.000 0.026 0.000 1.105 58 F CB 0.677 39.704 39.000 0.045 0.000 1.189 58 F HN -0.098 nan 8.300 nan 0.000 0.515 59 D N 2.074 122.606 120.400 0.219 0.000 2.295 59 D HA 0.355 4.995 4.640 -0.000 0.000 0.248 59 D C -0.641 175.754 176.300 0.159 0.000 1.154 59 D CA 0.092 54.178 54.000 0.144 0.000 0.857 59 D CB 1.754 42.614 40.800 0.099 0.000 1.117 59 D HN 0.072 nan 8.370 nan 0.000 0.468 60 V N 3.796 123.799 119.914 0.147 0.000 2.444 60 V HA 0.200 4.320 4.120 -0.000 0.000 0.294 60 V C -0.250 175.929 176.094 0.141 0.000 1.022 60 V CA -0.743 61.640 62.300 0.139 0.000 0.850 60 V CB 1.823 33.725 31.823 0.131 0.000 0.992 60 V HN 0.541 nan 8.190 nan 0.000 0.426 61 H N 4.376 123.471 119.070 0.041 0.000 2.547 61 H HA 0.790 5.346 4.556 -0.000 0.000 0.342 61 H C -1.864 173.479 175.328 0.025 0.000 1.048 61 H CA -0.351 55.713 56.048 0.027 0.000 1.204 61 H CB 2.134 31.910 29.762 0.022 0.000 1.493 61 H HN 0.459 nan 8.280 nan 0.000 0.511 62 V N 5.194 124.846 119.914 -0.437 0.000 2.888 62 V HA 0.449 4.569 4.120 -0.000 0.000 0.309 62 V C -0.550 175.332 176.094 -0.353 0.000 1.114 62 V CA -0.837 61.295 62.300 -0.281 0.000 0.940 62 V CB 2.380 34.138 31.823 -0.108 0.000 1.021 62 V HN 0.739 nan 8.190 nan 0.000 0.426 63 R N 1.979 122.353 120.500 -0.210 0.000 2.508 63 R HA 0.819 5.159 4.340 -0.000 0.000 0.283 63 R C -1.167 175.104 176.300 -0.048 0.000 1.120 63 R CA 0.153 56.178 56.100 -0.126 0.000 0.958 63 R CB 1.943 32.183 30.300 -0.099 0.000 1.215 63 R HN 1.157 nan 8.270 nan 0.000 0.427 64 A N 1.797 124.600 122.820 -0.028 0.000 2.572 64 A HA 0.786 5.106 4.320 -0.000 0.000 0.295 64 A C -1.401 176.189 177.584 0.009 0.000 1.072 64 A CA -0.711 51.325 52.037 -0.003 0.000 0.691 64 A CB 2.199 21.200 19.000 0.001 0.000 1.291 64 A HN 0.537 nan 8.150 nan 0.000 0.404 65 T N 0.668 115.235 114.554 0.021 0.000 3.143 65 T HA 0.687 5.037 4.350 -0.000 0.000 0.312 65 T C 0.115 174.844 174.700 0.049 0.000 0.986 65 T CA 0.088 62.207 62.100 0.032 0.000 1.024 65 T CB 1.371 70.254 68.868 0.025 0.000 1.030 65 T HN 1.514 nan 8.240 nan 0.000 0.448 66 G N 1.031 109.872 108.800 0.069 0.000 3.166 66 G HA2 0.536 4.496 3.960 -0.000 0.000 0.267 66 G HA3 0.536 4.496 3.960 -0.000 0.000 0.267 66 G C -0.747 174.240 174.900 0.144 0.000 1.256 66 G CA -0.817 44.342 45.100 0.098 0.000 0.859 66 G HN 0.521 nan 8.290 nan 0.000 0.590 67 D N 0.260 120.756 120.400 0.160 0.000 2.323 67 D HA 0.148 4.788 4.640 -0.000 0.000 0.239 67 D C 2.228 178.573 176.300 0.076 0.000 1.129 67 D CA -0.107 53.990 54.000 0.162 0.000 0.865 67 D CB 0.522 41.352 40.800 0.050 0.000 0.913 67 D HN 0.114 nan 8.370 nan 0.000 0.517 68 V N 2.013 121.996 119.914 0.115 0.000 2.409 68 V HA -0.391 3.729 4.120 -0.000 0.000 0.261 68 V C 2.487 178.613 176.094 0.053 0.000 1.099 68 V CA 2.189 64.530 62.300 0.068 0.000 1.100 68 V CB -1.081 30.793 31.823 0.086 0.000 0.677 68 V HN 0.663 nan 8.190 nan 0.000 0.460 69 H N -0.539 118.534 119.070 0.005 0.000 2.489 69 H HA -0.061 4.495 4.556 -0.000 0.000 0.293 69 H C 2.024 177.344 175.328 -0.013 0.000 1.066 69 H CA 1.982 58.029 56.048 -0.001 0.000 1.305 69 H CB -0.308 29.457 29.762 0.005 0.000 1.386 69 H HN 0.488 nan 8.280 nan 0.000 0.551 70 I N -0.235 120.005 120.570 -0.548 0.000 2.429 70 I HA 0.048 4.218 4.170 -0.000 0.000 0.247 70 I C 0.001 175.985 176.117 -0.223 0.000 1.099 70 I CA 0.717 61.789 61.300 -0.381 0.000 1.422 70 I CB 0.271 38.013 38.000 -0.430 0.000 1.112 70 I HN 0.079 nan 8.210 nan 0.000 0.430 71 D N -0.942 119.336 120.400 -0.203 0.000 2.842 71 D HA 0.042 4.682 4.640 -0.000 0.000 0.248 71 D C -0.855 175.381 176.300 -0.105 0.000 1.140 71 D CA -0.373 53.536 54.000 -0.152 0.000 0.728 71 D CB 1.147 41.816 40.800 -0.219 0.000 1.595 71 D HN -0.140 nan 8.370 nan 0.000 0.450 72 D N 0.143 120.515 120.400 -0.047 0.000 2.363 72 D HA -0.066 4.574 4.640 -0.000 0.000 0.220 72 D C 1.460 177.748 176.300 -0.020 0.000 0.994 72 D CA 0.585 54.584 54.000 -0.002 0.000 0.890 72 D CB 0.003 40.834 40.800 0.052 0.000 0.906 72 D HN 0.516 nan 8.370 nan 0.000 0.530 73 H N 0.739 119.717 119.070 -0.152 0.000 2.265 73 H HA -0.161 4.395 4.556 -0.000 0.000 0.295 73 H C 1.830 177.115 175.328 -0.071 0.000 1.084 73 H CA 2.191 58.153 56.048 -0.144 0.000 1.261 73 H CB -0.031 29.627 29.762 -0.173 0.000 1.360 73 H HN 0.330 nan 8.280 nan 0.000 0.487 74 H N -1.610 117.520 119.070 0.099 0.000 2.319 74 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 74 H C 2.147 177.445 175.328 -0.049 0.000 1.092 74 H CA 1.357 57.426 56.048 0.036 0.000 1.302 74 H CB -0.007 29.783 29.762 0.046 0.000 1.373 74 H HN 0.387 nan 8.280 nan 0.000 0.497 75 T N 0.466 115.085 114.554 0.107 0.000 2.867 75 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 75 T C 1.817 176.530 174.700 0.021 0.000 1.057 75 T CA 1.142 63.277 62.100 0.058 0.000 1.136 75 T CB -0.218 68.689 68.868 0.065 0.000 0.874 75 T HN 0.473 nan 8.240 nan 0.000 0.466 76 N N 1.050 119.745 118.700 -0.009 0.000 2.270 76 N HA -0.134 4.605 4.740 -0.000 0.000 0.181 76 N C 1.931 177.389 175.510 -0.088 0.000 1.016 76 N CA 1.201 54.259 53.050 0.014 0.000 0.870 76 N CB 0.064 38.561 38.487 0.016 0.000 0.979 76 N HN 0.601 nan 8.380 nan 0.000 0.431 77 E N 0.252 120.300 120.200 -0.252 0.000 2.051 77 E HA -0.121 4.228 4.350 -0.000 0.000 0.189 77 E C 1.098 177.598 176.600 -0.167 0.000 0.979 77 E CA 0.942 57.145 56.400 -0.330 0.000 0.803 77 E CB 0.020 29.443 29.700 -0.462 0.000 0.761 77 E HN 0.248 nan 8.360 nan 0.000 0.451 78 D N 0.637 120.980 120.400 -0.096 0.000 2.178 78 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 78 D C 2.074 178.341 176.300 -0.054 0.000 0.980 78 D CA 0.878 54.842 54.000 -0.060 0.000 0.842 78 D CB -0.047 40.736 40.800 -0.027 0.000 0.948 78 D HN 0.330 nan 8.370 nan 0.000 0.472 79 I N 1.232 121.781 120.570 -0.035 0.000 2.202 79 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 79 I C 2.521 178.593 176.117 -0.074 0.000 1.091 79 I CA 0.916 62.210 61.300 -0.011 0.000 1.368 79 I CB -0.135 37.900 38.000 0.058 0.000 1.058 79 I HN -0.090 nan 8.210 nan 0.000 0.410 80 A N 0.578 123.295 122.820 -0.171 0.000 1.933 80 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 80 A C 2.277 179.648 177.584 -0.354 0.000 1.175 80 A CA 1.401 53.133 52.037 -0.508 0.000 0.628 80 A CB -0.713 17.901 19.000 -0.643 0.000 0.814 80 A HN 0.383 nan 8.150 nan 0.000 0.444 81 L N -1.118 119.981 121.223 -0.207 0.000 2.072 81 L HA -0.102 4.238 4.340 -0.000 0.000 0.205 81 L C 3.066 179.872 176.870 -0.106 0.000 1.079 81 L CA 0.938 55.693 54.840 -0.141 0.000 0.752 81 L CB -0.413 41.588 42.059 -0.097 0.000 0.906 81 L HN 0.413 nan 8.230 nan 0.000 0.436 82 A N 0.071 122.840 122.820 -0.085 0.000 1.930 82 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 82 A C 2.182 179.734 177.584 -0.055 0.000 1.175 82 A CA 1.292 53.297 52.037 -0.054 0.000 0.627 82 A CB -0.618 18.364 19.000 -0.031 0.000 0.815 82 A HN 0.354 nan 8.150 nan 0.000 0.443 83 I N -0.391 120.133 120.570 -0.076 0.000 2.394 83 I HA -0.181 3.989 4.170 -0.000 0.000 0.251 83 I C 2.570 178.645 176.117 -0.071 0.000 1.136 83 I CA 1.059 62.324 61.300 -0.059 0.000 1.425 83 I CB -0.349 37.618 38.000 -0.054 0.000 1.079 83 I HN 0.406 nan 8.210 nan 0.000 0.425 84 G N -0.184 108.553 108.800 -0.104 0.000 2.396 84 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.214 84 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.214 84 G C 1.644 176.509 174.900 -0.058 0.000 1.166 84 G CA 0.971 46.022 45.100 -0.082 0.000 0.793 84 G HN 0.236 nan 8.290 nan 0.000 0.533 85 T N 1.672 116.192 114.554 -0.056 0.000 2.788 85 T HA 0.007 4.357 4.350 -0.000 0.000 0.268 85 T C 2.775 177.455 174.700 -0.034 0.000 1.044 85 T CA 1.464 63.540 62.100 -0.040 0.000 1.139 85 T CB -0.260 68.586 68.868 -0.036 0.000 0.867 85 T HN 0.347 nan 8.240 nan 0.000 0.454 86 A N 1.043 123.844 122.820 -0.033 0.000 1.930 86 A HA 0.062 4.382 4.320 -0.000 0.000 0.217 86 A C 2.169 179.730 177.584 -0.038 0.000 1.175 86 A CA 0.938 52.959 52.037 -0.026 0.000 0.627 86 A CB -0.725 18.265 19.000 -0.016 0.000 0.815 86 A HN 0.388 nan 8.150 nan 0.000 0.443 87 L N -0.860 120.332 121.223 -0.051 0.000 2.191 87 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 87 L C 2.167 179.001 176.870 -0.059 0.000 1.103 87 L CA 1.701 56.498 54.840 -0.071 0.000 0.769 87 L CB -0.426 41.590 42.059 -0.070 0.000 0.908 87 L HN 0.448 nan 8.230 nan 0.000 0.438 88 L N -1.503 119.694 121.223 -0.044 0.000 2.202 88 L HA -0.053 4.287 4.340 -0.000 0.000 0.205 88 L C 2.393 179.246 176.870 -0.029 0.000 1.083 88 L CA 1.222 56.041 54.840 -0.036 0.000 0.790 88 L CB -0.374 41.666 42.059 -0.032 0.000 0.942 88 L HN 0.058 nan 8.230 nan 0.000 0.452 89 K N -0.199 120.186 120.400 -0.026 0.000 2.063 89 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 89 K C 2.091 178.680 176.600 -0.018 0.000 1.048 89 K CA 1.475 57.751 56.287 -0.019 0.000 0.928 89 K CB -0.335 32.156 32.500 -0.015 0.000 0.713 89 K HN 0.492 nan 8.250 nan 0.000 0.442 90 A N 0.869 123.674 122.820 -0.024 0.000 1.898 90 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 90 A C 2.059 179.631 177.584 -0.021 0.000 1.181 90 A CA 1.119 53.143 52.037 -0.022 0.000 0.620 90 A CB -0.536 18.444 19.000 -0.033 0.000 0.819 90 A HN 0.189 nan 8.150 nan 0.000 0.442 91 L N -1.314 119.892 121.223 -0.029 0.000 2.131 91 L HA 0.013 4.353 4.340 -0.000 0.000 0.210 91 L C 1.911 178.773 176.870 -0.014 0.000 1.092 91 L CA 0.765 55.590 54.840 -0.024 0.000 0.759 91 L CB -0.812 41.227 42.059 -0.033 0.000 0.903 91 L HN 0.705 nan 8.230 nan 0.000 0.435 92 G N -0.558 108.234 108.800 -0.013 0.000 2.550 92 G HA2 -0.480 3.480 3.960 -0.000 0.000 0.277 92 G HA3 -0.480 3.480 3.960 -0.000 0.000 0.277 92 G C 0.766 175.662 174.900 -0.007 0.000 1.190 92 G CA 0.790 45.885 45.100 -0.008 0.000 0.971 92 G HN 0.290 nan 8.290 nan 0.000 0.559 93 E N -0.072 120.126 120.200 -0.003 0.000 2.204 93 E HA 0.058 4.408 4.350 -0.000 0.000 0.195 93 E C 1.535 178.135 176.600 0.000 0.000 0.990 93 E CA 2.142 58.541 56.400 -0.000 0.000 0.821 93 E CB -0.461 29.241 29.700 0.003 0.000 0.750 93 E HN 1.565 nan 8.360 nan 0.000 0.477 94 R N -2.425 118.076 120.500 0.000 0.000 3.591 94 R HA -0.074 4.266 4.340 -0.000 0.000 0.323 94 R C 0.327 176.634 176.300 0.012 0.000 1.141 94 R CA 0.667 56.768 56.100 0.002 0.000 0.834 94 R CB -2.947 27.351 30.300 -0.004 0.000 1.453 94 R HN 0.642 nan 8.270 nan 0.000 0.479 95 K N 0.877 121.285 120.400 0.012 0.000 2.205 95 K HA 0.516 4.836 4.320 -0.000 0.000 0.279 95 K C 1.306 177.918 176.600 0.020 0.000 1.027 95 K CA 0.370 56.667 56.287 0.016 0.000 0.932 95 K CB 0.651 33.159 32.500 0.013 0.000 1.032 95 K HN 0.762 nan 8.250 nan 0.000 0.466 96 G N 1.140 109.955 108.800 0.025 0.000 2.212 96 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.267 96 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.267 96 G C 0.373 175.293 174.900 0.033 0.000 1.002 96 G CA 0.790 45.907 45.100 0.027 0.000 0.729 96 G HN 1.604 nan 8.290 nan 0.000 0.517 97 I N -3.780 116.813 120.570 0.038 0.000 2.499 97 I HA 0.436 4.606 4.170 -0.000 0.000 0.296 97 I C 1.322 177.480 176.117 0.068 0.000 0.992 97 I CA -1.057 60.269 61.300 0.044 0.000 1.297 97 I CB 0.720 38.741 38.000 0.034 0.000 1.410 97 I HN -0.170 nan 8.210 nan 0.000 0.507 98 N N 2.896 121.641 118.700 0.074 0.000 2.091 98 N HA -0.273 4.467 4.740 -0.000 0.000 0.193 98 N C 1.417 177.040 175.510 0.188 0.000 1.021 98 N CA 1.965 55.081 53.050 0.109 0.000 0.862 98 N CB -0.506 38.038 38.487 0.095 0.000 1.018 98 N HN 0.827 nan 8.380 nan 0.000 0.429 99 R N -2.098 118.481 120.500 0.131 0.000 2.902 99 R HA -0.216 4.124 4.340 -0.000 0.000 0.237 99 R C -0.827 175.474 176.300 0.001 0.000 0.777 99 R CA 1.316 57.462 56.100 0.078 0.000 1.747 99 R CB -1.376 29.008 30.300 0.139 0.000 1.248 99 R HN 0.158 nan 8.270 nan 0.000 0.577 100 F N 0.912 120.876 119.950 0.023 0.000 2.404 100 F HA 0.559 5.086 4.527 -0.000 0.000 0.354 100 F C 1.009 176.830 175.800 0.034 0.000 1.122 100 F CA 0.228 58.247 58.000 0.032 0.000 1.080 100 F CB 1.874 40.897 39.000 0.038 0.000 1.131 100 F HN 0.179 nan 8.300 nan 0.000 0.471 101 G N 1.540 110.432 108.800 0.154 0.000 2.400 101 G HA2 0.510 4.470 3.960 -0.000 0.000 0.333 101 G HA3 0.510 4.470 3.960 -0.000 0.000 0.333 101 G C -1.935 173.051 174.900 0.143 0.000 1.143 101 G CA -0.424 44.746 45.100 0.117 0.000 0.914 101 G HN 0.521 nan 8.290 nan 0.000 0.480 102 D N -0.143 120.362 120.400 0.174 0.000 2.891 102 D HA 0.547 5.187 4.640 -0.000 0.000 0.224 102 D C -1.951 174.548 176.300 0.331 0.000 1.321 102 D CA -0.414 53.715 54.000 0.214 0.000 0.929 102 D CB 1.253 42.184 40.800 0.218 0.000 1.551 102 D HN 0.164 nan 8.370 nan 0.000 0.574 103 F N 2.078 122.091 119.950 0.104 0.000 2.639 103 F HA 0.379 4.906 4.527 -0.000 0.000 0.326 103 F C -1.071 174.821 175.800 0.153 0.000 1.150 103 F CA -0.344 57.721 58.000 0.109 0.000 1.057 103 F CB 2.228 41.264 39.000 0.059 0.000 1.300 103 F HN 0.143 nan 8.300 nan 0.000 0.486 104 T N 5.207 119.559 114.554 -0.337 0.000 2.753 104 T HA 0.728 5.078 4.350 -0.000 0.000 0.297 104 T C -0.277 174.187 174.700 -0.395 0.000 0.981 104 T CA -0.276 61.697 62.100 -0.212 0.000 0.956 104 T CB 0.708 69.486 68.868 -0.150 0.000 0.936 104 T HN 0.702 nan 8.240 nan 0.000 0.463 105 A N 6.155 128.912 122.820 -0.104 0.000 2.305 105 A HA 0.828 5.148 4.320 -0.000 0.000 0.322 105 A C -2.563 175.017 177.584 -0.007 0.000 1.187 105 A CA -1.871 50.164 52.037 -0.003 0.000 0.825 105 A CB 0.774 19.879 19.000 0.175 0.000 1.164 105 A HN 0.490 nan 8.150 nan 0.000 0.498 106 P HA 0.510 nan 4.420 nan 0.000 0.293 106 P C -1.321 175.974 177.300 -0.009 0.000 1.291 106 P CA -0.522 62.573 63.100 -0.008 0.000 0.867 106 P CB 1.717 33.408 31.700 -0.016 0.000 1.074 107 L N 2.985 124.187 121.223 -0.034 0.000 2.471 107 L HA 0.447 4.787 4.340 -0.000 0.000 0.263 107 L C -0.007 176.763 176.870 -0.167 0.000 0.985 107 L CA 0.323 55.099 54.840 -0.107 0.000 0.868 107 L CB -0.262 41.721 42.059 -0.126 0.000 1.203 107 L HN 0.372 nan 8.230 nan 0.000 0.429 108 D N 1.731 122.053 120.400 -0.130 0.000 4.134 108 D HA -0.300 4.340 4.640 -0.000 0.000 0.141 108 D C 1.074 177.378 176.300 0.008 0.000 0.779 108 D CA 1.971 55.929 54.000 -0.070 0.000 1.126 108 D CB -0.348 40.379 40.800 -0.123 0.000 0.523 108 D HN 0.761 nan 8.370 nan 0.000 0.513 109 E N 2.020 122.267 120.200 0.079 0.000 2.371 109 E HA 0.204 4.554 4.350 -0.000 0.000 0.194 109 E C 0.564 177.206 176.600 0.070 0.000 1.012 109 E CA 0.975 57.425 56.400 0.083 0.000 0.860 109 E CB -0.075 29.692 29.700 0.110 0.000 0.811 109 E HN 0.464 nan 8.360 nan 0.000 0.502 110 A N 1.375 124.244 122.820 0.082 0.000 2.327 110 A HA 0.537 4.857 4.320 -0.000 0.000 0.283 110 A C -0.688 176.914 177.584 0.031 0.000 1.127 110 A CA -0.557 51.521 52.037 0.068 0.000 0.810 110 A CB 0.503 19.568 19.000 0.108 0.000 1.066 110 A HN 0.240 nan 8.150 nan 0.000 0.492 111 L N 4.059 125.295 121.223 0.022 0.000 2.504 111 L HA 0.510 4.850 4.340 -0.000 0.000 0.265 111 L C -1.467 175.411 176.870 0.013 0.000 0.975 111 L CA -0.138 54.705 54.840 0.006 0.000 0.864 111 L CB 1.322 43.375 42.059 -0.009 0.000 1.212 111 L HN 0.548 nan 8.230 nan 0.000 0.416 112 I N 3.917 124.500 120.570 0.022 0.000 2.433 112 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 112 I C -0.297 175.864 176.117 0.073 0.000 1.001 112 I CA -0.480 60.840 61.300 0.032 0.000 1.119 112 I CB 1.546 39.555 38.000 0.015 0.000 1.289 112 I HN 0.662 nan 8.210 nan 0.000 0.438 113 H N 5.857 124.909 119.070 -0.030 0.000 2.476 113 H HA 0.628 5.184 4.556 -0.000 0.000 0.328 113 H C -1.734 173.604 175.328 0.017 0.000 1.073 113 H CA -0.553 55.485 56.048 -0.016 0.000 1.229 113 H CB 1.964 31.712 29.762 -0.024 0.000 1.432 113 H HN 0.352 nan 8.280 nan 0.000 0.477 114 V N 4.761 124.520 119.914 -0.258 0.000 2.409 114 V HA 0.160 4.280 4.120 -0.000 0.000 0.290 114 V C -0.233 175.729 176.094 -0.220 0.000 1.017 114 V CA -0.541 61.635 62.300 -0.207 0.000 0.841 114 V CB 1.516 33.334 31.823 -0.008 0.000 1.003 114 V HN 0.737 nan 8.190 nan 0.000 0.426 115 S N 5.294 120.859 115.700 -0.225 0.000 2.473 115 S HA 0.896 5.366 4.470 -0.000 0.000 0.307 115 S C -0.674 173.955 174.600 0.048 0.000 1.094 115 S CA -0.497 57.678 58.200 -0.042 0.000 1.070 115 S CB 1.082 64.284 63.200 0.003 0.000 1.019 115 S HN 0.640 nan 8.310 nan 0.000 0.480 116 L N 1.812 123.065 121.223 0.050 0.000 2.322 116 L HA 0.973 5.313 4.340 -0.000 0.000 0.252 116 L C -1.249 175.583 176.870 -0.063 0.000 1.055 116 L CA -0.768 54.076 54.840 0.006 0.000 0.849 116 L CB 1.677 43.730 42.059 -0.009 0.000 1.446 116 L HN 0.450 nan 8.230 nan 0.000 0.416 117 D N 0.523 120.814 120.400 -0.181 0.000 2.591 117 D HA 0.293 4.933 4.640 -0.000 0.000 0.222 117 D C -1.304 174.794 176.300 -0.336 0.000 1.360 117 D CA -0.201 53.513 54.000 -0.477 0.000 0.967 117 D CB 1.136 41.503 40.800 -0.723 0.000 1.456 117 D HN 0.753 nan 8.370 nan 0.000 0.588 118 L N 3.470 124.522 121.223 -0.285 0.000 2.505 118 L HA 0.157 4.497 4.340 -0.000 0.000 0.279 118 L C 1.399 178.170 176.870 -0.165 0.000 1.211 118 L CA 0.013 54.753 54.840 -0.167 0.000 1.059 118 L CB -0.135 41.857 42.059 -0.112 0.000 1.340 118 L HN 0.431 nan 8.230 nan 0.000 0.447 119 S N -0.647 114.967 115.700 -0.142 0.000 2.520 119 S HA 0.228 4.698 4.470 -0.000 0.000 0.219 119 S C 1.445 176.011 174.600 -0.056 0.000 1.028 119 S CA 0.278 58.407 58.200 -0.118 0.000 0.921 119 S CB 0.987 64.113 63.200 -0.124 0.000 0.844 119 S HN 0.766 nan 8.310 nan 0.000 0.495 120 G N 1.714 110.487 108.800 -0.046 0.000 2.217 120 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.246 120 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.246 120 G C 0.057 174.948 174.900 -0.015 0.000 0.990 120 G CA -0.067 45.018 45.100 -0.026 0.000 0.627 120 G HN 0.614 nan 8.290 nan 0.000 0.522 121 R N 1.327 121.820 120.500 -0.012 0.000 2.360 121 R HA 0.481 4.821 4.340 -0.000 0.000 0.318 121 R C -2.818 173.494 176.300 0.021 0.000 0.950 121 R CA -1.909 54.195 56.100 0.006 0.000 0.837 121 R CB 2.243 32.550 30.300 0.011 0.000 1.165 121 R HN 0.119 nan 8.270 nan 0.000 0.458 122 P HA -0.007 nan 4.420 nan 0.000 0.276 122 P C -1.453 175.904 177.300 0.095 0.000 1.253 122 P CA 0.102 63.220 63.100 0.029 0.000 0.766 122 P CB 0.431 32.132 31.700 0.002 0.000 0.845 123 Y N 4.220 124.481 120.300 -0.066 0.000 2.513 123 Y HA 0.549 5.099 4.550 -0.000 0.000 0.340 123 Y C -1.901 173.925 175.900 -0.122 0.000 1.055 123 Y CA -1.359 56.695 58.100 -0.076 0.000 1.020 123 Y CB 1.922 40.341 38.460 -0.068 0.000 1.301 123 Y HN 0.231 nan 8.280 nan 0.000 0.453 124 L N 5.435 126.196 121.223 -0.770 0.000 2.372 124 L HA 0.802 5.142 4.340 -0.000 0.000 0.274 124 L C -0.667 175.776 176.870 -0.712 0.000 0.988 124 L CA -0.241 54.278 54.840 -0.535 0.000 0.833 124 L CB 1.539 43.429 42.059 -0.281 0.000 1.236 124 L HN 0.793 nan 8.230 nan 0.000 0.410 125 G N 3.758 112.407 108.800 -0.252 0.000 2.356 125 G HA2 0.359 4.319 3.960 -0.000 0.000 0.312 125 G HA3 0.359 4.319 3.960 -0.000 0.000 0.312 125 G C -1.747 173.255 174.900 0.170 0.000 1.096 125 G CA -0.192 45.004 45.100 0.158 0.000 0.950 125 G HN 0.564 nan 8.290 nan 0.000 0.428 126 Y N 2.450 122.740 120.300 -0.017 0.000 2.345 126 Y HA 0.401 4.951 4.550 -0.000 0.000 0.331 126 Y C -0.155 175.752 175.900 0.013 0.000 0.959 126 Y CA -1.412 56.675 58.100 -0.022 0.000 1.204 126 Y CB 1.610 40.047 38.460 -0.039 0.000 1.135 126 Y HN 0.548 nan 8.280 nan 0.000 0.477 127 N N 5.516 124.071 118.700 -0.242 0.000 2.644 127 N HA 0.282 5.022 4.740 -0.000 0.000 0.313 127 N C -1.865 173.503 175.510 -0.236 0.000 1.863 127 N CA -0.247 52.716 53.050 -0.145 0.000 0.918 127 N CB 0.867 39.328 38.487 -0.042 0.000 1.320 127 N HN 0.383 nan 8.380 nan 0.000 0.490 128 L N 0.969 121.943 121.223 -0.415 0.000 2.415 128 L HA 0.564 4.904 4.340 -0.000 0.000 0.268 128 L C -0.553 176.197 176.870 -0.200 0.000 0.984 128 L CA -0.276 54.321 54.840 -0.404 0.000 0.853 128 L CB 1.060 42.636 42.059 -0.805 0.000 1.215 128 L HN 0.223 nan 8.230 nan 0.000 0.419 129 E N 6.047 126.197 120.200 -0.083 0.000 2.035 129 E HA 0.519 4.869 4.350 -0.000 0.000 0.271 129 E C -0.655 175.951 176.600 0.010 0.000 0.953 129 E CA -0.340 56.050 56.400 -0.016 0.000 0.777 129 E CB 0.713 30.409 29.700 -0.007 0.000 1.104 129 E HN 0.612 nan 8.360 nan 0.000 0.408 130 I N 4.129 124.722 120.570 0.039 0.000 2.325 130 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 130 I C -1.020 175.120 176.117 0.040 0.000 1.019 130 I CA -1.787 59.545 61.300 0.053 0.000 1.302 130 I CB 2.112 40.165 38.000 0.088 0.000 1.401 130 I HN 0.496 nan 8.210 nan 0.000 0.485 131 P HA -0.007 nan 4.420 nan 0.000 0.236 131 P C 0.323 177.631 177.300 0.013 0.000 1.177 131 P CA 0.651 63.763 63.100 0.019 0.000 0.773 131 P CB -0.036 31.673 31.700 0.015 0.000 0.878 132 T N -4.164 110.397 114.554 0.012 0.000 2.924 132 T HA 0.325 4.675 4.350 -0.000 0.000 0.291 132 T C 0.762 175.461 174.700 -0.003 0.000 1.045 132 T CA -0.673 61.427 62.100 0.000 0.000 1.015 132 T CB 2.079 70.942 68.868 -0.009 0.000 1.103 132 T HN -0.144 nan 8.240 nan 0.000 0.496 133 Q N -0.158 119.635 119.800 -0.013 0.000 2.425 133 Q HA 0.239 4.579 4.340 -0.000 0.000 0.204 133 Q C 0.062 176.040 176.000 -0.038 0.000 0.933 133 Q CA 0.413 56.204 55.803 -0.020 0.000 0.939 133 Q CB 0.347 29.073 28.738 -0.019 0.000 1.044 133 Q HN 0.458 nan 8.270 nan 0.000 0.513 134 R N -0.164 120.311 120.500 -0.042 0.000 2.522 134 R HA 0.206 4.546 4.340 -0.000 0.000 0.273 134 R C -1.524 174.728 176.300 -0.080 0.000 1.133 134 R CA -0.327 55.739 56.100 -0.058 0.000 0.969 134 R CB 2.017 32.290 30.300 -0.044 0.000 1.235 134 R HN -0.069 nan 8.270 nan 0.000 0.433 135 V N 1.917 121.744 119.914 -0.145 0.000 2.311 135 V HA 0.851 4.971 4.120 -0.000 0.000 0.275 135 V C 0.943 176.911 176.094 -0.209 0.000 1.022 135 V CA 0.383 62.537 62.300 -0.243 0.000 0.830 135 V CB 0.415 31.922 31.823 -0.526 0.000 1.012 135 V HN 0.988 nan 8.190 nan 0.000 0.452 136 G N 5.288 114.031 108.800 -0.095 0.000 2.602 136 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.310 136 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.310 136 G C 0.807 175.700 174.900 -0.012 0.000 1.183 136 G CA 1.149 46.230 45.100 -0.031 0.000 0.979 136 G HN 2.081 nan 8.290 nan 0.000 0.545 137 T N -3.014 111.559 114.554 0.032 0.000 3.174 137 T HA 0.492 4.842 4.350 -0.000 0.000 0.269 137 T C 0.056 174.809 174.700 0.087 0.000 1.017 137 T CA 0.634 62.760 62.100 0.043 0.000 0.899 137 T CB 0.344 69.240 68.868 0.047 0.000 1.077 137 T HN 0.907 nan 8.240 nan 0.000 0.552 138 Y N 2.931 123.181 120.300 -0.083 0.000 2.434 138 Y HA 0.411 4.961 4.550 -0.000 0.000 0.341 138 Y C 0.053 175.905 175.900 -0.080 0.000 0.965 138 Y CA -2.010 56.046 58.100 -0.073 0.000 1.205 138 Y CB 0.370 38.765 38.460 -0.109 0.000 1.121 138 Y HN 0.132 nan 8.280 nan 0.000 0.507 139 D N 3.623 123.833 120.400 -0.317 0.000 2.586 139 D HA -0.094 4.546 4.640 -0.000 0.000 0.234 139 D C 0.700 176.767 176.300 -0.389 0.000 1.132 139 D CA 0.845 54.673 54.000 -0.286 0.000 0.860 139 D CB 1.377 42.041 40.800 -0.227 0.000 1.159 139 D HN 0.758 nan 8.370 nan 0.000 0.490 140 T N 3.728 118.183 114.554 -0.165 0.000 3.023 140 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 140 T C 1.761 176.459 174.700 -0.003 0.000 1.093 140 T CA 0.674 62.741 62.100 -0.055 0.000 1.129 140 T CB 0.103 68.975 68.868 0.007 0.000 0.899 140 T HN 0.487 nan 8.240 nan 0.000 0.491 141 Q N 0.431 120.212 119.800 -0.031 0.000 2.226 141 Q HA -0.038 4.302 4.340 -0.000 0.000 0.204 141 Q C 1.611 177.612 176.000 0.002 0.000 0.975 141 Q CA 0.868 56.677 55.803 0.010 0.000 0.866 141 Q CB -0.237 28.509 28.738 0.014 0.000 0.915 141 Q HN 0.347 nan 8.270 nan 0.000 0.440 142 L N -0.311 120.849 121.223 -0.106 0.000 2.456 142 L HA -0.106 4.234 4.340 -0.000 0.000 0.224 142 L C 1.940 178.869 176.870 0.099 0.000 1.148 142 L CA 1.011 55.791 54.840 -0.100 0.000 0.825 142 L CB -0.533 41.273 42.059 -0.421 0.000 0.937 142 L HN 0.056 nan 8.230 nan 0.000 0.450 143 V N -0.930 119.098 119.914 0.190 0.000 2.453 143 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 143 V C 2.466 178.713 176.094 0.255 0.000 1.048 143 V CA 1.420 63.941 62.300 0.367 0.000 1.049 143 V CB -0.345 31.776 31.823 0.497 0.000 0.672 143 V HN 0.486 nan 8.190 nan 0.000 0.457 144 E N -0.502 119.676 120.200 -0.037 0.000 2.110 144 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 144 E C 2.306 178.784 176.600 -0.203 0.000 0.988 144 E CA 1.132 57.183 56.400 -0.582 0.000 0.804 144 E CB -0.116 29.128 29.700 -0.760 0.000 0.745 144 E HN 0.641 nan 8.360 nan 0.000 0.458 145 H N -0.516 118.475 119.070 -0.132 0.000 2.423 145 H HA -0.124 4.432 4.556 -0.000 0.000 0.297 145 H C 1.706 176.981 175.328 -0.089 0.000 1.075 145 H CA 1.291 57.270 56.048 -0.115 0.000 1.342 145 H CB -0.311 29.365 29.762 -0.142 0.000 1.395 145 H HN 0.255 nan 8.280 nan 0.000 0.530 146 F N 0.074 120.001 119.950 -0.039 0.000 2.051 146 F HA -0.200 4.327 4.527 -0.000 0.000 0.296 146 F C 2.070 177.695 175.800 -0.293 0.000 1.122 146 F CA 1.592 59.466 58.000 -0.209 0.000 1.201 146 F CB -0.804 38.002 39.000 -0.323 0.000 0.978 146 F HN 0.039 nan 8.300 nan 0.000 0.472 147 F N 0.046 120.008 119.950 0.019 0.000 2.234 147 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 147 F C 2.524 178.206 175.800 -0.197 0.000 1.087 147 F CA 1.152 59.054 58.000 -0.162 0.000 1.340 147 F CB -0.668 38.244 39.000 -0.147 0.000 1.031 147 F HN 0.081 nan 8.300 nan 0.000 0.500 148 Q N 0.385 120.169 119.800 -0.028 0.000 2.016 148 Q HA -0.150 4.190 4.340 -0.000 0.000 0.200 148 Q C 2.245 178.194 176.000 -0.085 0.000 0.978 148 Q CA 2.324 58.073 55.803 -0.090 0.000 0.833 148 Q CB -0.580 28.068 28.738 -0.150 0.000 0.895 148 Q HN 0.151 nan 8.270 nan 0.000 0.427 149 S N 0.075 115.734 115.700 -0.069 0.000 2.382 149 S HA -0.100 4.370 4.470 -0.000 0.000 0.228 149 S C 1.758 176.251 174.600 -0.178 0.000 1.027 149 S CA 1.101 59.246 58.200 -0.091 0.000 0.991 149 S CB -0.435 62.713 63.200 -0.088 0.000 0.823 149 S HN 0.498 nan 8.310 nan 0.000 0.469 150 L N 1.299 122.342 121.223 -0.300 0.000 2.083 150 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 150 L C 2.022 178.815 176.870 -0.129 0.000 1.083 150 L CA 1.172 55.833 54.840 -0.298 0.000 0.752 150 L CB -0.209 41.568 42.059 -0.471 0.000 0.899 150 L HN 0.116 nan 8.230 nan 0.000 0.433 151 V N 0.349 120.212 119.914 -0.085 0.000 2.515 151 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 151 V C 2.198 178.265 176.094 -0.044 0.000 1.058 151 V CA 1.656 63.933 62.300 -0.037 0.000 1.064 151 V CB -0.795 31.006 31.823 -0.036 0.000 0.675 151 V HN 0.523 nan 8.190 nan 0.000 0.461 152 N N 0.676 119.341 118.700 -0.058 0.000 2.109 152 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 152 N C 2.106 177.592 175.510 -0.040 0.000 1.034 152 N CA 2.151 55.175 53.050 -0.044 0.000 0.846 152 N CB -0.852 37.609 38.487 -0.044 0.000 1.010 152 N HN 0.649 nan 8.380 nan 0.000 0.425 153 T N -2.431 112.092 114.554 -0.052 0.000 2.904 153 T HA 0.034 4.384 4.350 -0.000 0.000 0.267 153 T C 2.084 176.759 174.700 -0.042 0.000 1.059 153 T CA 1.201 63.273 62.100 -0.046 0.000 1.137 153 T CB -0.343 68.491 68.868 -0.057 0.000 0.879 153 T HN 0.009 nan 8.240 nan 0.000 0.467 154 S N 0.664 116.338 115.700 -0.045 0.000 2.387 154 S HA 0.265 4.735 4.470 -0.000 0.000 0.226 154 S C 1.713 176.296 174.600 -0.029 0.000 1.026 154 S CA 1.085 59.263 58.200 -0.035 0.000 0.972 154 S CB -1.099 62.085 63.200 -0.026 0.000 0.814 154 S HN 1.178 nan 8.310 nan 0.000 0.477 155 G N 1.495 110.280 108.800 -0.025 0.000 2.225 155 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.264 155 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.264 155 G C -0.174 174.711 174.900 -0.026 0.000 1.060 155 G CA 0.654 45.741 45.100 -0.022 0.000 0.833 155 G HN 0.578 nan 8.290 nan 0.000 0.498 156 M N 0.329 119.918 119.600 -0.019 0.000 2.537 156 M HA 0.650 5.130 4.480 -0.000 0.000 0.324 156 M C -0.271 176.018 176.300 -0.019 0.000 1.187 156 M CA -0.362 54.923 55.300 -0.024 0.000 0.993 156 M CB 1.557 34.162 32.600 0.009 0.000 1.666 156 M HN 0.038 nan 8.290 nan 0.000 0.461 157 T N 4.862 119.390 114.554 -0.043 0.000 2.853 157 T HA 0.482 4.832 4.350 -0.000 0.000 0.317 157 T C -0.952 173.701 174.700 -0.078 0.000 1.059 157 T CA -0.459 61.617 62.100 -0.039 0.000 0.954 157 T CB 0.245 69.090 68.868 -0.039 0.000 0.994 157 T HN 0.488 nan 8.240 nan 0.000 0.479 158 L N 5.576 126.736 121.223 -0.106 0.000 2.316 158 L HA 0.405 4.745 4.340 -0.000 0.000 0.280 158 L C -0.630 176.104 176.870 -0.226 0.000 1.006 158 L CA -0.516 54.269 54.840 -0.093 0.000 0.836 158 L CB 0.395 42.465 42.059 0.017 0.000 1.221 158 L HN 0.583 nan 8.230 nan 0.000 0.418 159 H N 6.210 125.316 119.070 0.061 0.000 2.489 159 H HA 0.479 5.035 4.556 -0.000 0.000 0.322 159 H C -0.618 174.668 175.328 -0.069 0.000 1.091 159 H CA -0.266 55.803 56.048 0.035 0.000 1.291 159 H CB 1.737 31.532 29.762 0.055 0.000 1.436 159 H HN 0.521 nan 8.280 nan 0.000 0.480 160 I N 3.425 124.014 120.570 0.031 0.000 2.465 160 I HA 0.341 4.511 4.170 -0.000 0.000 0.291 160 I C 0.015 176.091 176.117 -0.068 0.000 1.014 160 I CA -0.475 60.772 61.300 -0.088 0.000 1.093 160 I CB 1.592 39.481 38.000 -0.185 0.000 1.267 160 I HN 0.310 nan 8.210 nan 0.000 0.431 161 R N 5.019 125.490 120.500 -0.048 0.000 2.502 161 R HA 0.273 4.613 4.340 -0.000 0.000 0.298 161 R C -1.025 175.274 176.300 -0.003 0.000 1.018 161 R CA -0.745 55.357 56.100 0.005 0.000 0.899 161 R CB 2.480 32.855 30.300 0.126 0.000 1.181 161 R HN 0.586 nan 8.270 nan 0.000 0.444 162 Q N 4.373 124.145 119.800 -0.046 0.000 2.337 162 Q HA 0.167 4.507 4.340 -0.000 0.000 0.255 162 Q C 0.200 176.193 176.000 -0.010 0.000 0.997 162 Q CA -0.063 55.719 55.803 -0.036 0.000 0.925 162 Q CB 0.796 29.496 28.738 -0.064 0.000 1.212 162 Q HN 0.681 nan 8.270 nan 0.000 0.436 163 L N 2.679 123.903 121.223 0.002 0.000 2.416 163 L HA 0.406 4.746 4.340 -0.000 0.000 0.216 163 L C 0.465 177.333 176.870 -0.004 0.000 1.098 163 L CA 0.295 55.132 54.840 -0.005 0.000 0.840 163 L CB 0.268 42.318 42.059 -0.014 0.000 0.981 163 L HN 0.667 nan 8.230 nan 0.000 0.462 164 A N -0.871 121.951 122.820 0.003 0.000 2.586 164 A HA 0.717 5.037 4.320 -0.000 0.000 0.291 164 A C -0.728 176.872 177.584 0.027 0.000 1.062 164 A CA 0.087 52.131 52.037 0.012 0.000 0.666 164 A CB 1.104 20.110 19.000 0.011 0.000 1.281 164 A HN 0.076 nan 8.150 nan 0.000 0.421 165 G N -0.436 108.386 108.800 0.036 0.000 2.318 165 G HA2 0.461 4.421 3.960 -0.000 0.000 0.302 165 G HA3 0.461 4.421 3.960 -0.000 0.000 0.302 165 G C -0.614 174.318 174.900 0.053 0.000 1.633 165 G CA 0.339 45.475 45.100 0.060 0.000 0.965 165 G HN 0.754 nan 8.290 nan 0.000 0.698 166 E N -0.248 119.991 120.200 0.065 0.000 2.629 166 E HA 0.122 4.472 4.350 -0.000 0.000 0.197 166 E C 1.009 177.629 176.600 0.033 0.000 0.955 166 E CA -0.488 55.937 56.400 0.042 0.000 1.191 166 E CB 0.294 30.015 29.700 0.035 0.000 1.175 166 E HN 0.391 nan 8.360 nan 0.000 0.501 167 N N 1.249 119.964 118.700 0.024 0.000 2.447 167 N HA -0.021 4.719 4.740 -0.000 0.000 0.263 167 N C 0.393 175.924 175.510 0.034 0.000 1.226 167 N CA 0.126 53.149 53.050 -0.045 0.000 0.906 167 N CB 1.064 39.368 38.487 -0.304 0.000 1.060 167 N HN 0.024 nan 8.380 nan 0.000 0.468 168 S N 2.537 118.260 115.700 0.039 0.000 2.368 168 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 168 S C 1.528 176.228 174.600 0.166 0.000 1.030 168 S CA 1.033 59.284 58.200 0.085 0.000 0.999 168 S CB -0.387 62.840 63.200 0.045 0.000 0.844 168 S HN 0.756 nan 8.310 nan 0.000 0.459 169 H N 0.659 119.777 119.070 0.080 0.000 2.387 169 H HA -0.029 4.527 4.556 -0.000 0.000 0.299 169 H C 1.876 177.406 175.328 0.336 0.000 1.090 169 H CA 1.848 58.035 56.048 0.232 0.000 1.332 169 H CB -0.220 29.654 29.762 0.186 0.000 1.386 169 H HN 0.594 nan 8.280 nan 0.000 0.516 170 H N -1.174 118.007 119.070 0.185 0.000 2.462 170 H HA -0.015 4.541 4.556 -0.000 0.000 0.292 170 H C 2.019 177.397 175.328 0.082 0.000 1.049 170 H CA 0.792 56.906 56.048 0.109 0.000 1.334 170 H CB 0.420 30.250 29.762 0.114 0.000 1.404 170 H HN 0.359 nan 8.280 nan 0.000 0.544 171 I N 0.321 121.027 120.570 0.227 0.000 2.296 171 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 171 I C 2.052 178.272 176.117 0.171 0.000 1.087 171 I CA 0.835 62.230 61.300 0.157 0.000 1.393 171 I CB 0.003 38.076 38.000 0.123 0.000 1.093 171 I HN 0.173 nan 8.210 nan 0.000 0.421 172 I N 0.705 121.414 120.570 0.231 0.000 2.226 172 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 172 I C 2.569 178.868 176.117 0.304 0.000 1.100 172 I CA 1.619 63.120 61.300 0.336 0.000 1.374 172 I CB -0.355 37.925 38.000 0.467 0.000 1.057 172 I HN 0.286 nan 8.210 nan 0.000 0.413 173 E N 1.168 121.448 120.200 0.133 0.000 2.150 173 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 173 E C 2.226 178.853 176.600 0.045 0.000 0.985 173 E CA 1.106 57.505 56.400 -0.001 0.000 0.814 173 E CB 0.004 29.609 29.700 -0.158 0.000 0.752 173 E HN 0.481 nan 8.360 nan 0.000 0.466 174 A N 0.052 122.911 122.820 0.066 0.000 2.014 174 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 174 A C 2.270 179.897 177.584 0.072 0.000 1.163 174 A CA 1.569 53.633 52.037 0.044 0.000 0.652 174 A CB -0.586 18.439 19.000 0.043 0.000 0.808 174 A HN 0.283 nan 8.150 nan 0.000 0.449 175 T N -0.631 113.987 114.554 0.106 0.000 2.701 175 T HA -0.092 4.258 4.350 -0.000 0.000 0.263 175 T C 1.476 176.216 174.700 0.066 0.000 1.040 175 T CA 1.575 63.698 62.100 0.038 0.000 1.147 175 T CB -0.425 68.447 68.868 0.006 0.000 0.865 175 T HN 0.426 nan 8.240 nan 0.000 0.426 176 F N 1.368 121.392 119.950 0.123 0.000 2.293 176 F HA 0.061 4.588 4.527 -0.000 0.000 0.300 176 F C 2.352 178.218 175.800 0.110 0.000 1.086 176 F CA 0.856 58.966 58.000 0.183 0.000 1.375 176 F CB -0.185 38.838 39.000 0.039 0.000 1.045 176 F HN 0.050 nan 8.300 nan 0.000 0.516 177 K N -0.106 120.357 120.400 0.105 0.000 2.001 177 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 177 K C 2.337 178.973 176.600 0.061 0.000 1.048 177 K CA 1.166 57.375 56.287 -0.131 0.000 0.932 177 K CB -0.429 31.909 32.500 -0.271 0.000 0.715 177 K HN 0.178 nan 8.250 nan 0.000 0.437 178 A N 0.595 123.501 122.820 0.143 0.000 1.969 178 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 178 A C 1.939 179.647 177.584 0.207 0.000 1.169 178 A CA 1.072 53.250 52.037 0.235 0.000 0.635 178 A CB -0.592 18.513 19.000 0.176 0.000 0.810 178 A HN 0.390 nan 8.150 nan 0.000 0.445 179 F N 0.967 120.937 119.950 0.034 0.000 2.113 179 F HA 0.020 4.547 4.527 -0.000 0.000 0.297 179 F C 2.443 178.324 175.800 0.135 0.000 1.103 179 F CA 1.217 59.236 58.000 0.031 0.000 1.248 179 F CB -0.489 38.505 39.000 -0.010 0.000 0.999 179 F HN 0.219 nan 8.300 nan 0.000 0.475 180 A N 0.678 123.611 122.820 0.189 0.000 1.969 180 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 180 A C 2.328 179.920 177.584 0.013 0.000 1.169 180 A CA 1.315 53.454 52.037 0.170 0.000 0.635 180 A CB -0.599 18.586 19.000 0.307 0.000 0.810 180 A HN 0.447 nan 8.150 nan 0.000 0.445 181 R N -0.725 119.745 120.500 -0.049 0.000 2.119 181 R HA 0.048 4.388 4.340 -0.000 0.000 0.222 181 R C 2.288 178.461 176.300 -0.212 0.000 1.088 181 R CA 1.055 57.019 56.100 -0.228 0.000 0.984 181 R CB -0.299 29.710 30.300 -0.486 0.000 0.884 181 R HN 0.489 nan 8.270 nan 0.000 0.447 182 A N 1.073 123.837 122.820 -0.093 0.000 2.021 182 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 182 A C 2.056 179.594 177.584 -0.077 0.000 1.163 182 A CA 0.375 52.393 52.037 -0.032 0.000 0.676 182 A CB -0.215 18.814 19.000 0.048 0.000 0.818 182 A HN 0.186 nan 8.150 nan 0.000 0.453 183 L N -0.619 120.510 121.223 -0.157 0.000 2.056 183 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 183 L C 2.742 179.678 176.870 0.111 0.000 1.078 183 L CA 1.640 56.394 54.840 -0.143 0.000 0.749 183 L CB -0.387 41.477 42.059 -0.325 0.000 0.901 183 L HN 0.513 nan 8.230 nan 0.000 0.433 184 R N -0.205 120.404 120.500 0.181 0.000 2.103 184 R HA -0.273 4.067 4.340 -0.000 0.000 0.242 184 R C 2.220 178.540 176.300 0.033 0.000 1.142 184 R CA 2.076 58.235 56.100 0.098 0.000 0.960 184 R CB -0.341 29.854 30.300 -0.174 0.000 0.858 184 R HN 0.483 nan 8.270 nan 0.000 0.439 185 Q N -0.672 119.121 119.800 -0.012 0.000 2.135 185 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 185 Q C 1.664 177.687 176.000 0.038 0.000 0.981 185 Q CA 1.851 57.656 55.803 0.003 0.000 0.856 185 Q CB 0.000 28.746 28.738 0.012 0.000 0.902 185 Q HN 0.518 nan 8.270 nan 0.000 0.425 186 A N -0.485 122.358 122.820 0.037 0.000 2.147 186 A HA -0.026 4.294 4.320 -0.000 0.000 0.211 186 A C 1.944 179.546 177.584 0.031 0.000 1.160 186 A CA 1.003 53.064 52.037 0.040 0.000 0.781 186 A CB -0.141 18.865 19.000 0.010 0.000 0.842 186 A HN 0.530 nan 8.150 nan 0.000 0.475 187 T N -2.143 112.437 114.554 0.044 0.000 3.014 187 T HA 0.081 4.431 4.350 -0.000 0.000 0.263 187 T C 0.777 175.509 174.700 0.053 0.000 1.078 187 T CA 0.296 62.424 62.100 0.047 0.000 1.135 187 T CB -0.214 68.699 68.868 0.075 0.000 0.895 187 T HN 0.481 nan 8.240 nan 0.000 0.480 188 E N 2.123 122.356 120.200 0.055 0.000 2.428 188 E HA 0.233 4.583 4.350 -0.000 0.000 0.257 188 E C 0.224 176.844 176.600 0.034 0.000 1.197 188 E CA 0.181 56.604 56.400 0.040 0.000 0.974 188 E CB 0.509 30.223 29.700 0.024 0.000 0.976 188 E HN 0.546 nan 8.360 nan 0.000 0.463 189 T N -0.985 113.585 114.554 0.027 0.000 2.902 189 T HA 0.287 4.637 4.350 -0.000 0.000 0.283 189 T C -0.594 174.120 174.700 0.024 0.000 1.009 189 T CA -1.071 61.045 62.100 0.026 0.000 1.051 189 T CB 1.571 70.452 68.868 0.021 0.000 0.999 189 T HN 0.340 nan 8.240 nan 0.000 0.474 190 D N 2.326 122.741 120.400 0.026 0.000 2.375 190 D HA 0.435 5.075 4.640 -0.000 0.000 0.247 190 D C -2.572 173.739 176.300 0.019 0.000 1.061 190 D CA -2.400 51.614 54.000 0.024 0.000 0.834 190 D CB 1.519 42.338 40.800 0.032 0.000 1.247 190 D HN 0.318 nan 8.370 nan 0.000 0.489 191 P HA 0.294 nan 4.420 nan 0.000 0.268 191 P C -0.089 177.218 177.300 0.011 0.000 1.485 191 P CA -0.054 63.053 63.100 0.012 0.000 1.102 191 P CB -0.154 31.551 31.700 0.009 0.000 1.501 192 R N 0.000 120.508 120.500 0.013 0.000 2.786 192 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 192 R CA 0.000 56.108 56.100 0.013 0.000 0.921 192 R CB 0.000 30.311 30.300 0.018 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535