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 1g65_1_U DATA FIRST_RESID 6 DATA SEQUENCE AGYDRHITIF SPEGRLYQVE YAFKATNQNI NSLAVRGKDC TVVISQKKVP DATA SEQUENCE DKLLDPTTVS YIFCISRTIG MVVNGPIPDA RNAALRAKAE AAEFRYKYGY DATA SEQUENCE DMPCDVLAKR MANLSQIYTQ RAYMRPLGVI LTFVSVDELG PSIYKTDPAG DATA SEQUENCE YYVGYKATAT GPKQQEITTN LENKIDHIES WEKVVEFAIT HMIDALGTEF DATA SEQUENCE SKNDLEVGVA TKDXKFFTLS AENIEERLVA IAEQD 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.574 177.584 -0.017 0.000 1.274 6 A CA 0.000 52.050 52.037 0.022 0.000 0.836 6 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 7 G N -0.998 107.725 108.800 -0.129 0.000 2.687 7 G HA2 0.046 4.006 3.960 -0.000 0.000 0.209 7 G HA3 0.046 4.006 3.960 -0.000 0.000 0.209 7 G C 0.564 175.320 174.900 -0.241 0.000 1.146 7 G CA 1.533 46.525 45.100 -0.180 0.000 0.787 7 G HN 0.485 nan 8.290 nan 0.000 0.532 8 Y N 0.817 121.038 120.300 -0.133 0.000 2.482 8 Y HA 0.032 4.582 4.550 -0.000 0.000 0.270 8 Y C 2.139 177.981 175.900 -0.097 0.000 1.152 8 Y CA -0.236 57.715 58.100 -0.249 0.000 1.292 8 Y CB 0.234 38.593 38.460 -0.169 0.000 1.070 8 Y HN 0.400 nan 8.280 nan 0.000 0.528 9 D N 0.081 120.562 120.400 0.134 0.000 2.411 9 D HA -0.179 4.461 4.640 -0.000 0.000 0.226 9 D C 0.875 177.298 176.300 0.205 0.000 0.988 9 D CA 0.700 54.795 54.000 0.159 0.000 0.938 9 D CB -0.126 40.767 40.800 0.156 0.000 0.883 9 D HN 0.335 nan 8.370 nan 0.000 0.525 10 R N -0.968 119.656 120.500 0.206 0.000 2.577 10 R HA 0.236 4.576 4.340 -0.000 0.000 0.344 10 R C 0.877 177.454 176.300 0.461 0.000 1.037 10 R CA -0.194 56.067 56.100 0.267 0.000 1.102 10 R CB 0.359 30.757 30.300 0.163 0.000 1.313 10 R HN 0.410 nan 8.270 nan 0.000 0.561 11 H N -0.337 118.825 119.070 0.153 0.000 2.545 11 H HA 0.213 4.769 4.556 -0.000 0.000 0.251 11 H C 0.778 176.152 175.328 0.076 0.000 0.934 11 H CA 0.002 56.127 56.048 0.129 0.000 1.116 11 H CB 1.046 30.890 29.762 0.136 0.000 1.439 11 H HN 0.039 nan 8.280 nan 0.000 0.445 12 I N 0.127 120.818 120.570 0.202 0.000 2.797 12 I HA 0.297 4.467 4.170 -0.000 0.000 0.307 12 I C 0.544 176.698 176.117 0.061 0.000 1.033 12 I CA -1.032 60.329 61.300 0.101 0.000 1.071 12 I CB 2.019 40.066 38.000 0.078 0.000 1.255 12 I HN -0.096 nan 8.210 nan 0.000 0.445 13 T N 3.068 117.635 114.554 0.020 0.000 4.578 13 T HA 0.378 4.728 4.350 -0.000 0.000 0.236 13 T C 0.054 174.690 174.700 -0.106 0.000 1.038 13 T CA -0.397 61.682 62.100 -0.036 0.000 1.067 13 T CB -1.601 67.245 68.868 -0.038 0.000 1.390 13 T HN 0.560 nan 8.240 nan 0.000 1.076 14 I N -2.371 118.153 120.570 -0.077 0.000 2.910 14 I HA 0.793 4.963 4.170 -0.000 0.000 0.310 14 I C -0.543 175.522 176.117 -0.087 0.000 1.043 14 I CA -1.940 59.288 61.300 -0.120 0.000 1.053 14 I CB 1.283 39.288 38.000 0.009 0.000 1.242 14 I HN -0.039 nan 8.210 nan 0.000 0.452 15 F N 2.038 122.003 119.950 0.026 0.000 2.459 15 F HA 0.326 4.853 4.527 -0.000 0.000 0.346 15 F C 1.183 176.998 175.800 0.025 0.000 1.128 15 F CA -0.009 57.993 58.000 0.005 0.000 1.268 15 F CB 1.004 40.005 39.000 0.001 0.000 1.161 15 F HN 0.630 nan 8.300 nan 0.000 0.583 16 S N 2.170 118.012 115.700 0.237 0.000 2.654 16 S HA 0.429 4.899 4.470 -0.000 0.000 0.283 16 S C -2.119 172.555 174.600 0.124 0.000 1.180 16 S CA -1.398 56.912 58.200 0.183 0.000 1.021 16 S CB 1.667 64.990 63.200 0.206 0.000 1.018 16 S HN 0.340 nan 8.310 nan 0.000 0.532 17 P HA -0.069 nan 4.420 nan 0.000 0.222 17 P C 0.334 177.645 177.300 0.018 0.000 1.142 17 P CA 1.113 64.244 63.100 0.052 0.000 0.788 17 P CB -0.030 31.702 31.700 0.054 0.000 0.767 18 E N -1.744 118.471 120.200 0.025 0.000 2.479 18 E HA 0.294 4.643 4.350 -0.000 0.000 0.193 18 E C 1.109 177.676 176.600 -0.055 0.000 1.049 18 E CA 0.441 56.835 56.400 -0.010 0.000 0.870 18 E CB -0.578 29.128 29.700 0.010 0.000 0.944 18 E HN 0.082 nan 8.360 nan 0.000 0.492 19 G N 1.330 110.093 108.800 -0.061 0.000 2.303 19 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 19 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 19 G C -0.246 174.665 174.900 0.018 0.000 1.106 19 G CA -0.081 44.938 45.100 -0.134 0.000 0.900 19 G HN 0.136 nan 8.290 nan 0.000 0.495 20 R N -1.346 119.183 120.500 0.050 0.000 2.837 20 R HA 0.729 5.069 4.340 -0.000 0.000 0.271 20 R C -0.247 175.988 176.300 -0.108 0.000 0.993 20 R CA -0.988 55.065 56.100 -0.078 0.000 0.931 20 R CB 1.527 31.613 30.300 -0.357 0.000 1.206 20 R HN 0.145 nan 8.270 nan 0.000 0.474 21 L N 3.139 124.267 121.223 -0.158 0.000 2.313 21 L HA 0.314 4.654 4.340 -0.000 0.000 0.273 21 L C 0.168 176.891 176.870 -0.245 0.000 1.028 21 L CA -0.398 54.350 54.840 -0.153 0.000 0.871 21 L CB 0.676 42.671 42.059 -0.106 0.000 1.242 21 L HN 0.689 nan 8.230 nan 0.000 0.434 22 Y N 0.619 120.821 120.300 -0.164 0.000 2.165 22 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 22 Y C 2.421 177.945 175.900 -0.627 0.000 1.155 22 Y CA 1.345 59.175 58.100 -0.451 0.000 1.164 22 Y CB 0.013 38.165 38.460 -0.514 0.000 0.978 22 Y HN 0.579 nan 8.280 nan 0.000 0.513 23 Q N -0.348 119.340 119.800 -0.187 0.000 2.181 23 Q HA -0.151 4.189 4.340 -0.000 0.000 0.205 23 Q C 2.498 178.509 176.000 0.018 0.000 0.980 23 Q CA 1.395 57.155 55.803 -0.072 0.000 0.862 23 Q CB -0.738 28.013 28.738 0.022 0.000 0.905 23 Q HN 0.400 nan 8.270 nan 0.000 0.429 24 V N 1.033 120.962 119.914 0.025 0.000 2.358 24 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 24 V C 2.142 178.417 176.094 0.302 0.000 1.047 24 V CA 1.659 64.047 62.300 0.147 0.000 1.035 24 V CB -0.438 31.473 31.823 0.147 0.000 0.658 24 V HN 0.365 nan 8.190 nan 0.000 0.452 25 E N -0.577 119.719 120.200 0.159 0.000 2.038 25 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 25 E C 2.286 179.136 176.600 0.417 0.000 1.000 25 E CA 1.759 58.287 56.400 0.213 0.000 0.803 25 E CB -0.241 29.506 29.700 0.079 0.000 0.750 25 E HN 0.633 nan 8.360 nan 0.000 0.448 26 Y N 0.397 120.826 120.300 0.216 0.000 2.181 26 Y HA -0.150 4.400 4.550 -0.000 0.000 0.288 26 Y C 2.428 178.427 175.900 0.165 0.000 1.146 26 Y CA 0.609 58.810 58.100 0.169 0.000 1.164 26 Y CB -1.332 37.210 38.460 0.136 0.000 0.982 26 Y HN 0.039 nan 8.280 nan 0.000 0.515 27 A N -0.196 122.813 122.820 0.315 0.000 1.948 27 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 27 A C 2.153 179.837 177.584 0.166 0.000 1.177 27 A CA 1.690 53.831 52.037 0.173 0.000 0.636 27 A CB -1.413 17.638 19.000 0.085 0.000 0.815 27 A HN 0.384 nan 8.150 nan 0.000 0.449 28 F N -0.437 119.578 119.950 0.107 0.000 2.186 28 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 28 F C 2.307 178.152 175.800 0.075 0.000 1.090 28 F CA 1.742 59.791 58.000 0.083 0.000 1.307 28 F CB -0.004 39.042 39.000 0.077 0.000 1.019 28 F HN 0.033 nan 8.300 nan 0.000 0.489 29 K N 0.470 121.053 120.400 0.305 0.000 2.148 29 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 29 K C 2.133 178.803 176.600 0.117 0.000 1.050 29 K CA 1.043 57.437 56.287 0.179 0.000 0.942 29 K CB -0.861 31.723 32.500 0.140 0.000 0.724 29 K HN 0.158 nan 8.250 nan 0.000 0.446 30 A N 0.289 123.177 122.820 0.114 0.000 1.940 30 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 30 A C 2.142 179.753 177.584 0.044 0.000 1.176 30 A CA 2.483 54.560 52.037 0.066 0.000 0.631 30 A CB -1.350 17.688 19.000 0.062 0.000 0.814 30 A HN 0.538 nan 8.150 nan 0.000 0.446 31 T N -1.964 112.618 114.554 0.046 0.000 2.869 31 T HA -0.164 4.186 4.350 -0.000 0.000 0.270 31 T C 1.436 176.140 174.700 0.006 0.000 1.082 31 T CA 1.663 63.773 62.100 0.017 0.000 1.123 31 T CB -0.537 68.340 68.868 0.015 0.000 0.856 31 T HN 0.429 nan 8.240 nan 0.000 0.499 32 N N 1.020 119.735 118.700 0.025 0.000 2.422 32 N HA 0.019 4.759 4.740 -0.000 0.000 0.181 32 N C 1.434 176.939 175.510 -0.009 0.000 1.080 32 N CA 0.227 53.281 53.050 0.006 0.000 0.893 32 N CB -0.360 38.143 38.487 0.026 0.000 0.973 32 N HN 0.634 nan 8.380 nan 0.000 0.456 33 Q N 1.037 120.837 119.800 -0.000 0.000 2.590 33 Q HA -0.094 4.246 4.340 -0.000 0.000 0.194 33 Q C -0.189 175.801 176.000 -0.017 0.000 0.877 33 Q CA 0.734 56.536 55.803 -0.001 0.000 1.091 33 Q CB -0.747 27.998 28.738 0.012 0.000 1.085 33 Q HN 0.314 nan 8.270 nan 0.000 0.602 34 N N -0.717 117.940 118.700 -0.071 0.000 3.409 34 N HA 0.017 4.757 4.740 -0.000 0.000 0.152 34 N C -1.325 174.150 175.510 -0.058 0.000 1.074 34 N CA -0.242 52.780 53.050 -0.047 0.000 2.735 34 N CB 0.324 38.798 38.487 -0.023 0.000 1.246 34 N HN 0.021 nan 8.380 nan 0.000 0.773 35 I N 1.258 121.764 120.570 -0.107 0.000 2.562 35 I HA 0.456 4.626 4.170 -0.000 0.000 0.301 35 I C -0.110 175.961 176.117 -0.075 0.000 1.003 35 I CA -0.502 60.734 61.300 -0.107 0.000 1.127 35 I CB 1.469 39.339 38.000 -0.216 0.000 1.304 35 I HN 0.080 nan 8.210 nan 0.000 0.446 36 N N 3.253 121.931 118.700 -0.036 0.000 2.319 36 N HA 0.592 5.332 4.740 -0.000 0.000 0.305 36 N C -0.785 174.710 175.510 -0.025 0.000 1.103 36 N CA -0.333 52.706 53.050 -0.019 0.000 0.815 36 N CB 2.611 41.108 38.487 0.018 0.000 1.288 36 N HN 0.694 nan 8.380 nan 0.000 0.493 37 S N 0.067 115.752 115.700 -0.025 0.000 2.588 37 S HA 0.819 5.289 4.470 -0.000 0.000 0.275 37 S C -0.912 173.676 174.600 -0.019 0.000 1.130 37 S CA -0.810 57.376 58.200 -0.025 0.000 0.855 37 S CB 1.852 65.033 63.200 -0.031 0.000 1.116 37 S HN 0.486 nan 8.310 nan 0.000 0.472 38 L N -1.766 119.452 121.223 -0.008 0.000 2.479 38 L HA 1.099 5.439 4.340 -0.000 0.000 0.255 38 L C -0.974 175.899 176.870 0.006 0.000 1.026 38 L CA -0.999 53.840 54.840 -0.002 0.000 0.842 38 L CB 1.300 43.379 42.059 0.034 0.000 1.444 38 L HN 1.255 nan 8.230 nan 0.000 0.409 39 A N 1.026 123.848 122.820 0.002 0.000 2.520 39 A HA 0.908 5.228 4.320 -0.000 0.000 0.298 39 A C -1.027 176.573 177.584 0.026 0.000 1.051 39 A CA -0.065 51.983 52.037 0.018 0.000 0.690 39 A CB 1.770 20.773 19.000 0.006 0.000 1.281 39 A HN 2.026 nan 8.150 nan 0.000 0.402 40 V N -0.740 119.193 119.914 0.032 0.000 3.049 40 V HA 0.803 4.923 4.120 -0.000 0.000 0.309 40 V C -0.686 175.411 176.094 0.005 0.000 1.148 40 V CA -1.204 61.099 62.300 0.005 0.000 0.990 40 V CB 1.863 33.662 31.823 -0.039 0.000 1.039 40 V HN 0.923 nan 8.190 nan 0.000 0.430 41 R N 1.612 122.112 120.500 0.000 0.000 2.460 41 R HA 0.718 5.058 4.340 -0.000 0.000 0.303 41 R C 0.513 176.828 176.300 0.024 0.000 0.968 41 R CA -0.026 56.093 56.100 0.031 0.000 0.889 41 R CB 1.990 32.325 30.300 0.058 0.000 1.123 41 R HN 1.120 nan 8.270 nan 0.000 0.455 42 G N 0.877 109.700 108.800 0.039 0.000 2.509 42 G HA2 0.032 3.992 3.960 -0.000 0.000 0.269 42 G HA3 0.032 3.992 3.960 -0.000 0.000 0.269 42 G C 0.333 175.274 174.900 0.068 0.000 1.416 42 G CA -0.386 44.745 45.100 0.052 0.000 1.052 42 G HN 0.536 nan 8.290 nan 0.000 0.542 43 K N -0.807 119.628 120.400 0.059 0.000 2.103 43 K HA -0.023 4.297 4.320 -0.000 0.000 0.204 43 K C 0.145 176.706 176.600 -0.065 0.000 1.052 43 K CA 1.624 57.876 56.287 -0.059 0.000 0.945 43 K CB 0.139 32.640 32.500 0.002 0.000 0.722 43 K HN 0.562 nan 8.250 nan 0.000 0.443 44 D N -0.723 119.686 120.400 0.015 0.000 3.216 44 D HA 0.116 4.756 4.640 -0.000 0.000 0.348 44 D C -0.549 175.796 176.300 0.075 0.000 1.407 44 D CA -0.723 53.297 54.000 0.033 0.000 0.744 44 D CB -0.578 40.244 40.800 0.036 0.000 1.264 44 D HN 0.209 nan 8.370 nan 0.000 0.543 45 C N -1.698 117.649 119.300 0.077 0.000 3.284 45 C HA 0.938 5.398 4.460 -0.000 0.000 0.348 45 C C -1.307 173.727 174.990 0.075 0.000 1.448 45 C CA -0.437 58.636 59.018 0.092 0.000 1.223 45 C CB 1.597 29.426 27.740 0.148 0.000 1.588 45 C HN 0.197 nan 8.230 nan 0.000 0.451 46 T N 1.372 115.966 114.554 0.067 0.000 3.109 46 T HA 0.608 4.958 4.350 -0.000 0.000 0.311 46 T C -0.972 173.760 174.700 0.053 0.000 1.011 46 T CA -0.290 61.851 62.100 0.068 0.000 1.026 46 T CB 1.442 70.364 68.868 0.091 0.000 1.047 46 T HN 0.924 nan 8.240 nan 0.000 0.448 47 V N 3.487 123.431 119.914 0.049 0.000 2.628 47 V HA 0.870 4.990 4.120 -0.000 0.000 0.306 47 V C -0.185 175.939 176.094 0.049 0.000 1.045 47 V CA -0.902 61.419 62.300 0.035 0.000 0.905 47 V CB 1.859 33.716 31.823 0.056 0.000 0.997 47 V HN 0.807 nan 8.190 nan 0.000 0.436 48 V N 2.326 122.267 119.914 0.045 0.000 2.686 48 V HA 0.786 4.906 4.120 -0.000 0.000 0.306 48 V C -1.135 174.971 176.094 0.021 0.000 1.065 48 V CA -0.611 61.715 62.300 0.044 0.000 0.894 48 V CB 1.686 33.549 31.823 0.066 0.000 1.004 48 V HN 0.599 nan 8.190 nan 0.000 0.424 49 I N 3.813 124.388 120.570 0.008 0.000 2.603 49 I HA 0.858 5.028 4.170 -0.000 0.000 0.300 49 I C 0.154 176.249 176.117 -0.037 0.000 1.017 49 I CA 0.151 61.435 61.300 -0.026 0.000 1.098 49 I CB 2.106 40.086 38.000 -0.032 0.000 1.279 49 I HN 1.018 nan 8.210 nan 0.000 0.437 50 S N 4.605 120.267 115.700 -0.063 0.000 2.536 50 S HA 0.555 5.025 4.470 -0.000 0.000 0.271 50 S C -0.999 173.540 174.600 -0.101 0.000 1.134 50 S CA -0.755 57.411 58.200 -0.057 0.000 0.897 50 S CB 1.116 64.306 63.200 -0.015 0.000 1.094 50 S HN 0.558 nan 8.310 nan 0.000 0.473 51 Q N 1.880 121.621 119.800 -0.098 0.000 2.443 51 Q HA 0.357 4.697 4.340 -0.000 0.000 0.232 51 Q C -0.577 175.390 176.000 -0.054 0.000 1.026 51 Q CA -0.069 55.666 55.803 -0.113 0.000 0.924 51 Q CB 0.634 29.360 28.738 -0.020 0.000 1.256 51 Q HN 0.566 nan 8.270 nan 0.000 0.519 52 K N 1.171 121.551 120.400 -0.034 0.000 2.507 52 K HA 0.308 4.628 4.320 -0.000 0.000 0.252 52 K C -1.499 175.121 176.600 0.034 0.000 0.943 52 K CA -0.440 55.856 56.287 0.014 0.000 0.808 52 K CB 0.948 33.448 32.500 -0.000 0.000 1.142 52 K HN 0.329 nan 8.250 nan 0.000 0.426 53 K N 3.459 123.890 120.400 0.051 0.000 2.507 53 K HA 0.298 4.618 4.320 -0.000 0.000 0.253 53 K C -1.167 175.466 176.600 0.055 0.000 0.969 53 K CA -0.777 55.540 56.287 0.051 0.000 0.908 53 K CB 2.019 34.543 32.500 0.040 0.000 1.127 53 K HN 0.241 nan 8.250 nan 0.000 0.437 54 V N 5.088 125.029 119.914 0.045 0.000 2.277 54 V HA 0.144 4.264 4.120 -0.000 0.000 0.269 54 V C -0.994 175.119 176.094 0.033 0.000 1.036 54 V CA -1.112 61.211 62.300 0.038 0.000 0.821 54 V CB 0.545 32.385 31.823 0.029 0.000 1.052 54 V HN 0.755 nan 8.190 nan 0.000 0.462 55 P HA 0.013 nan 4.420 nan 0.000 0.212 55 P C 0.340 177.653 177.300 0.021 0.000 1.179 55 P CA 0.425 63.541 63.100 0.026 0.000 0.898 55 P CB 0.311 32.026 31.700 0.026 0.000 0.775 56 D N 0.265 120.677 120.400 0.020 0.000 2.455 56 D HA 0.005 4.645 4.640 -0.000 0.000 0.241 56 D C 1.075 177.383 176.300 0.014 0.000 1.138 56 D CA 0.265 54.275 54.000 0.016 0.000 0.877 56 D CB 0.938 41.747 40.800 0.015 0.000 1.187 56 D HN 0.006 nan 8.370 nan 0.000 0.451 57 K N 2.498 122.904 120.400 0.011 0.000 2.305 57 K HA 0.093 4.413 4.320 -0.000 0.000 0.199 57 K C 1.545 178.150 176.600 0.008 0.000 1.047 57 K CA 0.189 56.482 56.287 0.010 0.000 0.976 57 K CB 0.271 32.777 32.500 0.009 0.000 0.765 57 K HN 0.419 nan 8.250 nan 0.000 0.474 58 L N 1.505 122.733 121.223 0.008 0.000 2.610 58 L HA 0.054 4.394 4.340 -0.000 0.000 0.232 58 L C 0.411 177.284 176.870 0.005 0.000 1.149 58 L CA 0.247 55.090 54.840 0.006 0.000 0.872 58 L CB -0.118 41.944 42.059 0.006 0.000 0.992 58 L HN 0.102 nan 8.230 nan 0.000 0.447 59 L N -0.934 120.292 121.223 0.006 0.000 2.352 59 L HA 0.284 4.624 4.340 -0.000 0.000 0.269 59 L C 0.199 177.070 176.870 0.001 0.000 1.034 59 L CA -0.540 54.302 54.840 0.003 0.000 0.806 59 L CB 1.339 43.402 42.059 0.006 0.000 1.244 59 L HN -0.158 nan 8.230 nan 0.000 0.447 60 D N 2.111 122.509 120.400 -0.003 0.000 2.441 60 D HA 0.178 4.818 4.640 -0.000 0.000 0.221 60 D C -1.795 174.499 176.300 -0.009 0.000 1.156 60 D CA -1.663 52.334 54.000 -0.005 0.000 0.896 60 D CB 1.565 42.360 40.800 -0.008 0.000 1.028 60 D HN 0.199 nan 8.370 nan 0.000 0.509 61 P HA -0.184 nan 4.420 nan 0.000 0.218 61 P C 1.153 178.445 177.300 -0.015 0.000 1.147 61 P CA 1.428 64.525 63.100 -0.005 0.000 0.827 61 P CB 0.168 31.869 31.700 0.001 0.000 0.778 62 T N -4.792 109.752 114.554 -0.018 0.000 3.055 62 T HA -0.068 4.282 4.350 -0.000 0.000 0.265 62 T C 1.509 176.182 174.700 -0.045 0.000 1.111 62 T CA 1.410 63.494 62.100 -0.027 0.000 1.118 62 T CB -1.237 67.619 68.868 -0.020 0.000 0.909 62 T HN 0.231 nan 8.240 nan 0.000 0.501 63 T N -0.135 114.392 114.554 -0.045 0.000 3.169 63 T HA 0.304 4.654 4.350 -0.000 0.000 0.250 63 T C 0.303 174.946 174.700 -0.094 0.000 1.111 63 T CA -0.436 61.627 62.100 -0.063 0.000 1.010 63 T CB -0.520 68.321 68.868 -0.045 0.000 0.984 63 T HN 0.178 nan 8.240 nan 0.000 0.537 64 V N 1.692 121.554 119.914 -0.086 0.000 2.347 64 V HA 0.714 4.834 4.120 -0.000 0.000 0.280 64 V C -0.135 175.879 176.094 -0.134 0.000 1.021 64 V CA -0.432 61.806 62.300 -0.102 0.000 0.847 64 V CB 0.916 32.724 31.823 -0.025 0.000 0.990 64 V HN 0.481 nan 8.190 nan 0.000 0.444 65 S N 3.405 118.939 115.700 -0.276 0.000 2.543 65 S HA 0.600 5.070 4.470 -0.000 0.000 0.274 65 S C -1.086 173.188 174.600 -0.544 0.000 1.149 65 S CA -0.354 57.674 58.200 -0.287 0.000 0.866 65 S CB 1.252 64.270 63.200 -0.303 0.000 1.111 65 S HN 0.541 nan 8.310 nan 0.000 0.457 66 Y N 2.186 122.343 120.300 -0.239 0.000 2.682 66 Y HA 0.524 5.074 4.550 -0.000 0.000 0.251 66 Y C 0.137 175.975 175.900 -0.104 0.000 1.172 66 Y CA -0.177 57.846 58.100 -0.129 0.000 1.186 66 Y CB 0.634 39.099 38.460 0.009 0.000 1.216 66 Y HN 0.431 nan 8.280 nan 0.000 0.540 67 I N 0.674 121.130 120.570 -0.189 0.000 2.412 67 I HA 0.336 4.506 4.170 -0.000 0.000 0.296 67 I C -1.025 174.970 176.117 -0.203 0.000 0.987 67 I CA -0.585 60.706 61.300 -0.015 0.000 1.180 67 I CB 1.494 39.523 38.000 0.047 0.000 1.340 67 I HN -0.105 nan 8.210 nan 0.000 0.455 68 F N 3.514 123.511 119.950 0.078 0.000 2.576 68 F HA 0.368 4.895 4.527 -0.000 0.000 0.313 68 F C -0.208 175.641 175.800 0.083 0.000 1.078 68 F CA -0.730 57.310 58.000 0.066 0.000 0.921 68 F CB 1.658 40.671 39.000 0.021 0.000 1.232 68 F HN 0.280 nan 8.300 nan 0.000 0.459 69 C N 4.543 124.037 119.300 0.323 0.000 2.256 69 C HA 0.309 4.769 4.460 -0.000 0.000 0.333 69 C C 1.728 176.803 174.990 0.142 0.000 1.183 69 C CA -0.541 58.633 59.018 0.260 0.000 1.692 69 C CB -1.077 26.832 27.740 0.281 0.000 2.274 69 C HN 0.652 nan 8.230 nan 0.000 0.509 70 I N 2.326 122.917 120.570 0.036 0.000 2.339 70 I HA 0.024 4.194 4.170 -0.000 0.000 0.245 70 I C 1.460 177.577 176.117 -0.000 0.000 1.096 70 I CA 1.316 62.621 61.300 0.008 0.000 1.408 70 I CB -0.689 37.296 38.000 -0.025 0.000 1.092 70 I HN 0.741 nan 8.210 nan 0.000 0.423 71 S N -0.729 114.969 115.700 -0.003 0.000 2.656 71 S HA 0.398 4.868 4.470 -0.000 0.000 0.273 71 S C 0.560 175.193 174.600 0.056 0.000 1.168 71 S CA -0.710 57.497 58.200 0.012 0.000 0.817 71 S CB 2.261 65.442 63.200 -0.031 0.000 1.146 71 S HN 0.047 nan 8.310 nan 0.000 0.475 72 R N 0.609 121.146 120.500 0.062 0.000 2.185 72 R HA -0.093 4.247 4.340 -0.000 0.000 0.247 72 R C 1.854 178.224 176.300 0.117 0.000 1.159 72 R CA 3.000 59.154 56.100 0.090 0.000 0.988 72 R CB -1.116 29.224 30.300 0.067 0.000 0.871 72 R HN 0.894 nan 8.270 nan 0.000 0.458 73 T N -3.216 111.382 114.554 0.072 0.000 3.018 73 T HA 0.318 4.668 4.350 -0.000 0.000 0.246 73 T C 0.903 175.619 174.700 0.027 0.000 1.026 73 T CA -0.092 62.052 62.100 0.073 0.000 1.081 73 T CB 0.145 69.033 68.868 0.033 0.000 0.970 73 T HN 0.047 nan 8.240 nan 0.000 0.475 74 I N 2.121 122.652 120.570 -0.065 0.000 2.385 74 I HA 0.612 4.782 4.170 -0.000 0.000 0.294 74 I C 0.496 176.348 176.117 -0.441 0.000 0.988 74 I CA -1.019 60.175 61.300 -0.178 0.000 1.265 74 I CB 1.532 39.441 38.000 -0.152 0.000 1.388 74 I HN 0.268 nan 8.210 nan 0.000 0.480 75 G N 6.268 114.575 108.800 -0.823 0.000 2.448 75 G HA2 0.717 4.677 3.960 -0.000 0.000 0.324 75 G HA3 0.717 4.677 3.960 -0.000 0.000 0.324 75 G C -1.131 173.450 174.900 -0.532 0.000 1.203 75 G CA -0.614 43.526 45.100 -1.600 0.000 0.954 75 G HN 0.572 nan 8.290 nan 0.000 0.480 76 M N 2.655 122.098 119.600 -0.262 0.000 2.386 76 M HA 0.658 5.138 4.480 -0.000 0.000 0.293 76 M C -1.787 174.528 176.300 0.025 0.000 1.120 76 M CA -0.959 54.280 55.300 -0.102 0.000 0.909 76 M CB 2.405 34.997 32.600 -0.014 0.000 1.661 76 M HN 0.535 nan 8.290 nan 0.000 0.452 77 V N 5.708 125.602 119.914 -0.033 0.000 2.604 77 V HA 0.771 4.891 4.120 -0.000 0.000 0.305 77 V C -1.509 174.606 176.094 0.036 0.000 1.043 77 V CA -0.367 61.982 62.300 0.082 0.000 0.888 77 V CB 2.135 33.994 31.823 0.059 0.000 0.995 77 V HN 0.761 nan 8.190 nan 0.000 0.429 78 V N 5.635 125.657 119.914 0.180 0.000 2.547 78 V HA 0.518 4.638 4.120 -0.000 0.000 0.299 78 V C -0.155 176.007 176.094 0.113 0.000 1.040 78 V CA -0.651 61.733 62.300 0.139 0.000 0.913 78 V CB 1.866 33.845 31.823 0.259 0.000 0.992 78 V HN 0.976 nan 8.190 nan 0.000 0.449 79 N N 2.641 121.350 118.700 0.014 0.000 2.626 79 N HA 0.711 5.451 4.740 -0.000 0.000 0.242 79 N C -0.002 175.488 175.510 -0.033 0.000 1.005 79 N CA 0.005 53.021 53.050 -0.057 0.000 0.905 79 N CB 1.526 39.980 38.487 -0.053 0.000 1.128 79 N HN 1.097 nan 8.380 nan 0.000 0.512 80 G N 1.743 110.521 108.800 -0.037 0.000 2.320 80 G HA2 0.138 4.098 3.960 -0.000 0.000 0.297 80 G HA3 0.138 4.098 3.960 -0.000 0.000 0.297 80 G C -3.239 171.726 174.900 0.108 0.000 1.344 80 G CA -0.836 44.276 45.100 0.020 0.000 0.851 80 G HN 0.103 nan 8.290 nan 0.000 0.567 81 P HA 0.266 nan 4.420 nan 0.000 0.269 81 P C 0.884 178.341 177.300 0.261 0.000 1.217 81 P CA -0.436 62.769 63.100 0.173 0.000 0.783 81 P CB 0.828 32.583 31.700 0.091 0.000 0.898 82 I N 3.868 124.589 120.570 0.253 0.000 2.277 82 I HA -0.040 4.130 4.170 -0.000 0.000 0.243 82 I C -0.939 175.225 176.117 0.078 0.000 1.094 82 I CA 0.944 62.328 61.300 0.139 0.000 1.393 82 I CB -1.448 36.542 38.000 -0.017 0.000 1.078 82 I HN 0.411 nan 8.210 nan 0.000 0.417 83 P HA -0.144 nan 4.420 nan 0.000 0.219 83 P C 0.737 178.041 177.300 0.006 0.000 1.146 83 P CA 1.583 64.696 63.100 0.022 0.000 0.808 83 P CB -0.020 31.688 31.700 0.014 0.000 0.779 84 D N -0.300 120.110 120.400 0.017 0.000 2.213 84 D HA 0.034 4.674 4.640 -0.000 0.000 0.205 84 D C 2.217 178.508 176.300 -0.015 0.000 0.961 84 D CA 1.111 55.106 54.000 -0.009 0.000 0.853 84 D CB -0.676 40.120 40.800 -0.006 0.000 0.967 84 D HN 0.050 nan 8.370 nan 0.000 0.496 85 A N 0.704 123.543 122.820 0.032 0.000 1.898 85 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 85 A C 2.121 179.599 177.584 -0.176 0.000 1.181 85 A CA 1.163 53.203 52.037 0.005 0.000 0.620 85 A CB -0.356 18.767 19.000 0.204 0.000 0.819 85 A HN 0.074 nan 8.150 nan 0.000 0.442 86 R N -0.693 119.755 120.500 -0.085 0.000 2.081 86 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 86 R C 2.200 178.398 176.300 -0.170 0.000 1.131 86 R CA 1.574 57.584 56.100 -0.150 0.000 0.960 86 R CB -0.462 29.853 30.300 0.024 0.000 0.856 86 R HN 0.775 nan 8.270 nan 0.000 0.436 87 N N 0.254 118.892 118.700 -0.102 0.000 2.205 87 N HA -0.175 4.565 4.740 -0.000 0.000 0.186 87 N C 1.561 177.011 175.510 -0.099 0.000 1.015 87 N CA 1.255 54.254 53.050 -0.086 0.000 0.862 87 N CB 0.028 38.473 38.487 -0.070 0.000 0.986 87 N HN 0.233 nan 8.380 nan 0.000 0.429 88 A N -0.067 122.679 122.820 -0.125 0.000 2.021 88 A HA 0.276 4.596 4.320 -0.000 0.000 0.216 88 A C 2.251 179.743 177.584 -0.153 0.000 1.163 88 A CA 1.057 53.035 52.037 -0.098 0.000 0.676 88 A CB -0.724 18.233 19.000 -0.070 0.000 0.818 88 A HN 0.445 nan 8.150 nan 0.000 0.453 89 A N 0.047 122.670 122.820 -0.328 0.000 1.855 89 A HA -0.021 4.299 4.320 -0.000 0.000 0.215 89 A C 2.089 179.554 177.584 -0.198 0.000 1.191 89 A CA 1.683 53.468 52.037 -0.420 0.000 0.613 89 A CB -0.783 17.637 19.000 -0.966 0.000 0.829 89 A HN 0.658 nan 8.150 nan 0.000 0.442 90 L N -0.026 121.103 121.223 -0.156 0.000 1.978 90 L HA -0.221 4.119 4.340 -0.000 0.000 0.218 90 L C 2.461 179.295 176.870 -0.061 0.000 1.075 90 L CA 2.826 57.619 54.840 -0.079 0.000 0.767 90 L CB -0.756 41.267 42.059 -0.060 0.000 0.890 90 L HN 0.456 nan 8.230 nan 0.000 0.434 91 R N -0.189 120.276 120.500 -0.058 0.000 2.091 91 R HA -0.105 4.234 4.340 -0.000 0.000 0.238 91 R C 2.140 178.410 176.300 -0.051 0.000 1.136 91 R CA 1.674 57.750 56.100 -0.040 0.000 0.959 91 R CB -0.824 29.463 30.300 -0.021 0.000 0.856 91 R HN 0.529 nan 8.270 nan 0.000 0.437 92 A N 0.308 123.093 122.820 -0.059 0.000 1.972 92 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 92 A C 1.915 179.448 177.584 -0.085 0.000 1.169 92 A CA 1.660 53.648 52.037 -0.081 0.000 0.635 92 A CB -0.337 18.648 19.000 -0.025 0.000 0.810 92 A HN 0.397 nan 8.150 nan 0.000 0.446 93 K N -0.373 119.992 120.400 -0.059 0.000 2.031 93 K HA 0.070 4.390 4.320 -0.000 0.000 0.205 93 K C 2.394 178.973 176.600 -0.035 0.000 1.049 93 K CA 0.964 57.227 56.287 -0.041 0.000 0.939 93 K CB -0.336 32.151 32.500 -0.022 0.000 0.717 93 K HN 0.386 nan 8.250 nan 0.000 0.438 94 A N 2.012 124.812 122.820 -0.033 0.000 1.892 94 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 94 A C 1.984 179.558 177.584 -0.017 0.000 1.188 94 A CA 1.728 53.750 52.037 -0.024 0.000 0.631 94 A CB -0.421 18.566 19.000 -0.023 0.000 0.822 94 A HN 0.224 nan 8.150 nan 0.000 0.447 95 E N -0.261 119.920 120.200 -0.031 0.000 2.077 95 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 95 E C 2.318 178.909 176.600 -0.015 0.000 0.989 95 E CA 1.221 57.606 56.400 -0.025 0.000 0.800 95 E CB -0.553 29.103 29.700 -0.073 0.000 0.746 95 E HN 0.604 nan 8.360 nan 0.000 0.452 96 A N 1.347 124.127 122.820 -0.066 0.000 2.015 96 A HA -0.006 4.314 4.320 -0.000 0.000 0.219 96 A C 2.332 179.929 177.584 0.021 0.000 1.163 96 A CA 1.632 53.624 52.037 -0.075 0.000 0.646 96 A CB -0.308 18.618 19.000 -0.123 0.000 0.806 96 A HN 0.258 nan 8.150 nan 0.000 0.448 97 A N -0.158 122.678 122.820 0.027 0.000 1.843 97 A HA -0.082 4.238 4.320 -0.000 0.000 0.213 97 A C 1.982 179.624 177.584 0.097 0.000 1.202 97 A CA 1.544 53.609 52.037 0.046 0.000 0.607 97 A CB -0.626 18.378 19.000 0.008 0.000 0.847 97 A HN 0.599 nan 8.150 nan 0.000 0.445 98 E N -1.069 119.183 120.200 0.087 0.000 2.070 98 E HA -0.267 4.083 4.350 -0.000 0.000 0.197 98 E C 1.759 178.480 176.600 0.201 0.000 1.004 98 E CA 1.737 58.213 56.400 0.127 0.000 0.805 98 E CB -0.344 29.412 29.700 0.094 0.000 0.744 98 E HN 0.543 nan 8.360 nan 0.000 0.451 99 F N 1.185 121.174 119.950 0.064 0.000 2.126 99 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 99 F C 2.451 178.295 175.800 0.074 0.000 1.096 99 F CA 1.894 59.970 58.000 0.127 0.000 1.255 99 F CB -0.151 38.829 39.000 -0.033 0.000 0.997 99 F HN -0.036 nan 8.300 nan 0.000 0.479 100 R N -0.308 120.356 120.500 0.272 0.000 2.073 100 R HA -0.238 4.102 4.340 -0.000 0.000 0.234 100 R C 2.170 178.515 176.300 0.075 0.000 1.134 100 R CA 2.178 58.370 56.100 0.154 0.000 0.952 100 R CB -1.675 28.706 30.300 0.135 0.000 0.850 100 R HN 0.477 nan 8.270 nan 0.000 0.433 101 Y N 1.013 121.287 120.300 -0.043 0.000 2.128 101 Y HA -0.177 4.373 4.550 -0.000 0.000 0.284 101 Y C 1.554 177.340 175.900 -0.189 0.000 1.154 101 Y CA 2.159 60.206 58.100 -0.089 0.000 1.149 101 Y CB -0.051 38.364 38.460 -0.074 0.000 0.976 101 Y HN 0.060 nan 8.280 nan 0.000 0.505 102 K N -1.635 118.528 120.400 -0.394 0.000 2.296 102 K HA -0.075 4.245 4.320 -0.000 0.000 0.200 102 K C 0.807 176.811 176.600 -0.993 0.000 1.048 102 K CA 1.215 57.016 56.287 -0.810 0.000 0.966 102 K CB -0.037 31.893 32.500 -0.950 0.000 0.754 102 K HN 0.385 nan 8.250 nan 0.000 0.466 103 Y N -1.197 118.872 120.300 -0.385 0.000 2.453 103 Y HA 0.242 4.792 4.550 -0.000 0.000 0.247 103 Y C 1.330 177.202 175.900 -0.046 0.000 1.124 103 Y CA 0.018 57.923 58.100 -0.325 0.000 1.243 103 Y CB 1.212 39.232 38.460 -0.734 0.000 1.213 103 Y HN 0.141 nan 8.280 nan 0.000 0.523 104 G N 0.273 109.088 108.800 0.026 0.000 2.179 104 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 104 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 104 G C -0.099 174.970 174.900 0.283 0.000 0.977 104 G CA 0.604 45.776 45.100 0.120 0.000 0.641 104 G HN 0.577 nan 8.290 nan 0.000 0.533 105 Y N -1.678 118.682 120.300 0.099 0.000 2.644 105 Y HA 0.718 5.268 4.550 -0.000 0.000 0.338 105 Y C -0.598 175.463 175.900 0.269 0.000 1.119 105 Y CA -1.676 56.516 58.100 0.153 0.000 1.060 105 Y CB 0.782 39.326 38.460 0.140 0.000 1.294 105 Y HN -0.026 nan 8.280 nan 0.000 0.472 106 D N 2.880 123.378 120.400 0.163 0.000 2.390 106 D HA 0.086 4.726 4.640 -0.000 0.000 0.249 106 D C -0.237 175.943 176.300 -0.201 0.000 1.144 106 D CA 0.184 54.196 54.000 0.021 0.000 0.880 106 D CB 1.353 42.176 40.800 0.038 0.000 1.182 106 D HN 0.738 nan 8.370 nan 0.000 0.451 107 M N 3.707 123.068 119.600 -0.399 0.000 2.260 107 M HA 0.094 4.574 4.480 -0.000 0.000 0.348 107 M C -2.395 173.528 176.300 -0.628 0.000 1.342 107 M CA -0.391 54.248 55.300 -1.103 0.000 1.040 107 M CB 0.626 32.569 32.600 -1.095 0.000 1.810 107 M HN 0.028 nan 8.290 nan 0.000 0.453 108 P HA 0.152 nan 4.420 nan 0.000 0.276 108 P C -0.016 177.037 177.300 -0.411 0.000 1.252 108 P CA -0.694 62.197 63.100 -0.348 0.000 0.802 108 P CB 0.830 32.384 31.700 -0.244 0.000 1.035 109 C N 1.249 120.364 119.300 -0.307 0.000 2.413 109 C HA -0.176 4.284 4.460 -0.000 0.000 0.278 109 C C 2.356 177.042 174.990 -0.508 0.000 1.224 109 C CA 2.088 60.923 59.018 -0.306 0.000 1.732 109 C CB -1.706 25.980 27.740 -0.091 0.000 2.050 109 C HN 0.732 nan 8.230 nan 0.000 0.463 110 D N 0.459 120.406 120.400 -0.754 0.000 2.149 110 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 110 D C 2.011 177.924 176.300 -0.644 0.000 0.990 110 D CA 1.905 55.285 54.000 -1.033 0.000 0.839 110 D CB -0.836 39.233 40.800 -1.219 0.000 0.948 110 D HN 0.451 nan 8.370 nan 0.000 0.460 111 V N 0.805 120.394 119.914 -0.540 0.000 2.379 111 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 111 V C 2.605 178.369 176.094 -0.550 0.000 1.044 111 V CA 1.084 63.089 62.300 -0.491 0.000 1.036 111 V CB -0.660 30.885 31.823 -0.464 0.000 0.664 111 V HN 0.142 nan 8.190 nan 0.000 0.453 112 L N 1.291 122.144 121.223 -0.617 0.000 2.083 112 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 112 L C 2.412 178.824 176.870 -0.765 0.000 1.083 112 L CA 2.289 56.727 54.840 -0.670 0.000 0.752 112 L CB -1.058 40.555 42.059 -0.743 0.000 0.899 112 L HN 0.200 nan 8.230 nan 0.000 0.433 113 A N -0.011 122.358 122.820 -0.751 0.000 1.841 113 A HA -0.307 4.013 4.320 -0.000 0.000 0.216 113 A C 2.455 179.700 177.584 -0.565 0.000 1.199 113 A CA 2.223 53.965 52.037 -0.492 0.000 0.621 113 A CB -0.882 18.049 19.000 -0.115 0.000 0.835 113 A HN 0.535 nan 8.150 nan 0.000 0.445 114 K N -0.720 119.132 120.400 -0.914 0.000 2.059 114 K HA -0.301 4.019 4.320 -0.000 0.000 0.212 114 K C 2.258 178.549 176.600 -0.515 0.000 1.050 114 K CA 2.165 57.814 56.287 -1.065 0.000 0.927 114 K CB -0.185 31.816 32.500 -0.831 0.000 0.714 114 K HN 0.301 nan 8.250 nan 0.000 0.447 115 R N 0.305 120.561 120.500 -0.406 0.000 2.073 115 R HA -0.057 4.283 4.340 -0.000 0.000 0.234 115 R C 2.166 178.338 176.300 -0.213 0.000 1.134 115 R CA 1.824 57.766 56.100 -0.264 0.000 0.952 115 R CB -0.352 29.803 30.300 -0.243 0.000 0.850 115 R HN 0.251 nan 8.270 nan 0.000 0.433 116 M N 0.096 119.559 119.600 -0.229 0.000 2.159 116 M HA 0.012 4.492 4.480 -0.000 0.000 0.263 116 M C 2.187 178.450 176.300 -0.062 0.000 1.063 116 M CA 1.745 56.985 55.300 -0.100 0.000 1.110 116 M CB -1.303 31.295 32.600 -0.004 0.000 1.374 116 M HN 0.335 nan 8.290 nan 0.000 0.411 117 A N 0.765 123.528 122.820 -0.095 0.000 1.858 117 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 117 A C 2.043 179.587 177.584 -0.066 0.000 1.190 117 A CA 2.134 54.157 52.037 -0.022 0.000 0.617 117 A CB -1.220 17.795 19.000 0.024 0.000 0.827 117 A HN 0.628 nan 8.150 nan 0.000 0.443 118 N N -0.250 118.384 118.700 -0.109 0.000 2.137 118 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 118 N C 1.442 176.834 175.510 -0.198 0.000 1.017 118 N CA 1.198 54.178 53.050 -0.117 0.000 0.859 118 N CB -0.188 38.236 38.487 -0.106 0.000 1.002 118 N HN 0.256 nan 8.380 nan 0.000 0.428 119 L N 0.702 121.785 121.223 -0.233 0.000 2.093 119 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 119 L C 2.318 178.646 176.870 -0.903 0.000 1.085 119 L CA 1.387 55.975 54.840 -0.419 0.000 0.755 119 L CB -1.344 40.586 42.059 -0.216 0.000 0.904 119 L HN 0.085 nan 8.230 nan 0.000 0.435 120 S N -0.767 114.631 115.700 -0.504 0.000 2.356 120 S HA -0.215 4.255 4.470 -0.000 0.000 0.223 120 S C 1.885 176.280 174.600 -0.343 0.000 1.032 120 S CA 0.968 58.934 58.200 -0.390 0.000 1.005 120 S CB -0.180 62.987 63.200 -0.055 0.000 0.867 120 S HN 0.443 nan 8.310 nan 0.000 0.449 121 Q N 1.181 120.856 119.800 -0.209 0.000 2.133 121 Q HA -0.178 4.162 4.340 -0.000 0.000 0.208 121 Q C 1.997 177.893 176.000 -0.174 0.000 0.991 121 Q CA 1.613 57.347 55.803 -0.116 0.000 0.867 121 Q CB -0.553 28.148 28.738 -0.061 0.000 0.911 121 Q HN 0.595 nan 8.270 nan 0.000 0.417 122 I N 0.052 120.433 120.570 -0.315 0.000 2.286 122 I HA -0.290 3.879 4.170 -0.000 0.000 0.248 122 I C 1.822 177.851 176.117 -0.147 0.000 1.115 122 I CA 1.069 62.218 61.300 -0.251 0.000 1.392 122 I CB -0.466 37.367 38.000 -0.279 0.000 1.065 122 I HN 0.167 nan 8.210 nan 0.000 0.418 123 Y N 0.305 120.570 120.300 -0.058 0.000 2.373 123 Y HA -0.115 4.435 4.550 -0.000 0.000 0.293 123 Y C 2.810 178.670 175.900 -0.066 0.000 1.129 123 Y CA 0.610 58.656 58.100 -0.090 0.000 1.226 123 Y CB -1.727 36.675 38.460 -0.096 0.000 1.000 123 Y HN 0.071 nan 8.280 nan 0.000 0.549 124 T N -0.406 114.175 114.554 0.045 0.000 2.867 124 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 124 T C 1.832 176.500 174.700 -0.053 0.000 1.057 124 T CA 1.686 63.785 62.100 -0.003 0.000 1.136 124 T CB -0.065 68.795 68.868 -0.012 0.000 0.874 124 T HN 0.407 nan 8.240 nan 0.000 0.466 125 Q N -0.351 119.425 119.800 -0.039 0.000 2.378 125 Q HA 0.154 4.494 4.340 -0.000 0.000 0.216 125 Q C 0.133 176.133 176.000 -0.001 0.000 0.892 125 Q CA 0.012 55.784 55.803 -0.050 0.000 0.931 125 Q CB 0.537 29.253 28.738 -0.036 0.000 1.086 125 Q HN 0.291 nan 8.270 nan 0.000 0.528 126 R N -0.513 120.018 120.500 0.052 0.000 2.445 126 R HA 0.479 4.819 4.340 -0.000 0.000 0.308 126 R C 0.383 176.758 176.300 0.125 0.000 0.961 126 R CA 0.239 56.416 56.100 0.128 0.000 0.862 126 R CB 1.419 31.864 30.300 0.242 0.000 1.144 126 R HN 0.068 nan 8.270 nan 0.000 0.447 127 A N 3.140 126.044 122.820 0.139 0.000 1.883 127 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 127 A C 1.876 179.546 177.584 0.144 0.000 1.186 127 A CA 1.624 53.729 52.037 0.113 0.000 0.624 127 A CB -0.814 18.242 19.000 0.093 0.000 0.822 127 A HN 0.929 nan 8.150 nan 0.000 0.444 128 Y N -2.163 118.143 120.300 0.010 0.000 2.421 128 Y HA 0.187 4.737 4.550 -0.000 0.000 0.292 128 Y C 0.599 176.495 175.900 -0.006 0.000 1.136 128 Y CA 0.205 58.306 58.100 0.001 0.000 1.255 128 Y CB -0.109 38.352 38.460 0.000 0.000 0.991 128 Y HN 0.104 nan 8.280 nan 0.000 0.552 129 M N 3.460 122.793 119.600 -0.446 0.000 2.129 129 M HA 0.266 4.746 4.480 -0.000 0.000 0.348 129 M C -0.188 175.975 176.300 -0.228 0.000 1.116 129 M CA -0.754 54.247 55.300 -0.498 0.000 1.022 129 M CB 1.158 33.495 32.600 -0.438 0.000 1.599 129 M HN 0.373 nan 8.290 nan 0.000 0.449 130 R N 3.966 124.320 120.500 -0.243 0.000 2.441 130 R HA 0.635 4.975 4.340 -0.000 0.000 0.284 130 R C -2.668 173.526 176.300 -0.177 0.000 1.070 130 R CA -1.149 54.868 56.100 -0.138 0.000 1.047 130 R CB 0.134 30.368 30.300 -0.110 0.000 1.016 130 R HN 0.258 nan 8.270 nan 0.000 0.477 131 P HA 0.066 nan 4.420 nan 0.000 0.273 131 P C -0.830 176.442 177.300 -0.047 0.000 1.250 131 P CA -0.402 62.720 63.100 0.038 0.000 0.793 131 P CB 0.524 32.269 31.700 0.075 0.000 1.011 132 L N 0.504 121.722 121.223 -0.008 0.000 2.295 132 L HA 0.430 4.770 4.340 -0.000 0.000 0.285 132 L C 1.211 178.060 176.870 -0.035 0.000 1.035 132 L CA -0.515 54.299 54.840 -0.042 0.000 0.806 132 L CB 1.126 43.170 42.059 -0.025 0.000 1.214 132 L HN 0.485 nan 8.230 nan 0.000 0.426 133 G N 3.774 112.558 108.800 -0.027 0.000 3.213 133 G HA2 0.419 4.379 3.960 -0.000 0.000 0.263 133 G HA3 0.419 4.379 3.960 -0.000 0.000 0.263 133 G C -0.253 174.627 174.900 -0.034 0.000 0.829 133 G CA -0.031 45.053 45.100 -0.027 0.000 1.983 133 G HN 0.414 nan 8.290 nan 0.000 0.616 134 V N -1.116 118.757 119.914 -0.068 0.000 3.178 134 V HA 0.698 4.818 4.120 -0.000 0.000 0.302 134 V C -0.770 175.269 176.094 -0.092 0.000 1.262 134 V CA -1.506 60.763 62.300 -0.051 0.000 1.030 134 V CB 1.886 33.700 31.823 -0.015 0.000 1.074 134 V HN 0.164 nan 8.190 nan 0.000 0.438 135 I N 2.547 123.073 120.570 -0.073 0.000 2.474 135 I HA 0.588 4.758 4.170 -0.000 0.000 0.294 135 I C -0.994 175.065 176.117 -0.095 0.000 1.005 135 I CA -0.743 60.512 61.300 -0.074 0.000 1.113 135 I CB 2.034 40.008 38.000 -0.043 0.000 1.289 135 I HN 0.505 nan 8.210 nan 0.000 0.436 136 L N 5.307 126.443 121.223 -0.145 0.000 2.333 136 L HA 0.525 4.865 4.340 -0.000 0.000 0.280 136 L C -0.526 176.062 176.870 -0.472 0.000 1.004 136 L CA -0.481 54.137 54.840 -0.369 0.000 0.820 136 L CB 1.851 43.614 42.059 -0.493 0.000 1.247 136 L HN 0.488 nan 8.230 nan 0.000 0.416 137 T N 2.697 116.971 114.554 -0.467 0.000 2.772 137 T HA 0.559 4.909 4.350 -0.000 0.000 0.288 137 T C -0.504 173.948 174.700 -0.413 0.000 0.994 137 T CA -0.250 61.672 62.100 -0.297 0.000 0.951 137 T CB 0.298 69.082 68.868 -0.140 0.000 0.933 137 T HN 0.107 nan 8.240 nan 0.000 0.447 138 F N 2.759 122.748 119.950 0.064 0.000 2.421 138 F HA 0.649 5.176 4.527 -0.000 0.000 0.337 138 F C 0.477 176.305 175.800 0.046 0.000 1.105 138 F CA -0.956 57.050 58.000 0.010 0.000 1.049 138 F CB 1.480 40.483 39.000 0.004 0.000 1.139 138 F HN 0.334 nan 8.300 nan 0.000 0.479 139 V N -0.033 119.958 119.914 0.128 0.000 3.007 139 V HA 0.982 5.102 4.120 -0.000 0.000 0.311 139 V C -0.674 175.451 176.094 0.052 0.000 1.120 139 V CA -0.757 61.609 62.300 0.110 0.000 0.980 139 V CB 1.499 33.376 31.823 0.090 0.000 1.033 139 V HN 0.953 nan 8.190 nan 0.000 0.429 140 S N 0.880 116.639 115.700 0.099 0.000 2.688 140 S HA 0.568 5.037 4.470 -0.000 0.000 0.266 140 S C -1.378 173.280 174.600 0.097 0.000 1.061 140 S CA -0.322 57.930 58.200 0.086 0.000 0.844 140 S CB 1.264 64.485 63.200 0.035 0.000 1.103 140 S HN 1.676 nan 8.310 nan 0.000 0.471 141 V N 2.153 122.119 119.914 0.086 0.000 2.235 141 V HA 0.359 4.479 4.120 -0.000 0.000 0.266 141 V C 0.627 176.757 176.094 0.060 0.000 1.055 141 V CA -0.269 62.076 62.300 0.075 0.000 0.844 141 V CB -0.282 31.586 31.823 0.075 0.000 1.097 141 V HN 0.968 nan 8.190 nan 0.000 0.453 142 D N 2.324 122.757 120.400 0.055 0.000 1.924 142 D HA -0.119 4.521 4.640 -0.000 0.000 0.253 142 D C 1.657 177.982 176.300 0.041 0.000 1.154 142 D CA 1.117 55.139 54.000 0.037 0.000 0.945 142 D CB 0.338 41.154 40.800 0.028 0.000 1.297 142 D HN 0.595 nan 8.370 nan 0.000 0.502 143 E N -1.853 118.366 120.200 0.032 0.000 2.715 143 E HA -0.325 4.025 4.350 -0.000 0.000 0.272 143 E C 1.776 178.390 176.600 0.023 0.000 1.178 143 E CA 1.821 58.233 56.400 0.022 0.000 1.307 143 E CB -0.315 29.395 29.700 0.017 0.000 1.123 143 E HN 0.400 nan 8.360 nan 0.000 0.402 144 L N -1.721 119.521 121.223 0.032 0.000 2.515 144 L HA 0.249 4.589 4.340 -0.000 0.000 0.223 144 L C 1.171 178.070 176.870 0.048 0.000 1.079 144 L CA 0.274 55.141 54.840 0.045 0.000 0.857 144 L CB 0.604 42.704 42.059 0.068 0.000 1.050 144 L HN 0.386 nan 8.230 nan 0.000 0.476 145 G N 0.082 108.908 108.800 0.044 0.000 2.610 145 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.304 145 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.304 145 G C -2.841 172.095 174.900 0.059 0.000 1.309 145 G CA -1.195 43.927 45.100 0.036 0.000 0.906 145 G HN -0.106 nan 8.290 nan 0.000 0.521 146 P HA 0.387 nan 4.420 nan 0.000 0.264 146 P C -0.265 177.095 177.300 0.099 0.000 1.183 146 P CA 0.607 63.748 63.100 0.070 0.000 0.763 146 P CB 0.897 32.626 31.700 0.049 0.000 0.807 147 S N 2.153 117.934 115.700 0.136 0.000 2.564 147 S HA 0.707 5.177 4.470 -0.000 0.000 0.274 147 S C -0.716 174.006 174.600 0.203 0.000 1.124 147 S CA -0.523 57.802 58.200 0.208 0.000 0.869 147 S CB 1.113 64.535 63.200 0.371 0.000 1.105 147 S HN 0.234 nan 8.310 nan 0.000 0.472 148 I N 2.119 122.774 120.570 0.142 0.000 2.586 148 I HA 0.413 4.583 4.170 -0.000 0.000 0.288 148 I C -1.874 174.249 176.117 0.010 0.000 1.147 148 I CA -0.500 60.883 61.300 0.137 0.000 1.047 148 I CB 1.639 39.693 38.000 0.089 0.000 1.244 148 I HN 0.579 nan 8.210 nan 0.000 0.429 149 Y N 4.548 125.003 120.300 0.257 0.000 2.442 149 Y HA 0.558 5.108 4.550 -0.000 0.000 0.344 149 Y C -0.293 175.811 175.900 0.339 0.000 0.976 149 Y CA -0.720 57.572 58.100 0.320 0.000 1.040 149 Y CB 2.600 41.233 38.460 0.288 0.000 1.228 149 Y HN 0.405 nan 8.280 nan 0.000 0.451 150 K N 1.429 122.110 120.400 0.469 0.000 2.375 150 K HA 0.723 5.043 4.320 -0.000 0.000 0.249 150 K C -0.968 175.849 176.600 0.363 0.000 0.942 150 K CA -0.588 55.891 56.287 0.319 0.000 0.806 150 K CB 1.817 34.458 32.500 0.234 0.000 1.227 150 K HN 0.751 nan 8.250 nan 0.000 0.430 151 T N -0.597 114.108 114.554 0.252 0.000 2.916 151 T HA 0.624 4.974 4.350 -0.000 0.000 0.292 151 T C -1.000 173.794 174.700 0.156 0.000 1.064 151 T CA -0.708 61.552 62.100 0.267 0.000 1.011 151 T CB 1.594 70.620 68.868 0.264 0.000 1.152 151 T HN 0.678 nan 8.240 nan 0.000 0.510 152 D N -0.285 120.200 120.400 0.142 0.000 2.636 152 D HA 0.527 5.167 4.640 -0.000 0.000 0.275 152 D C -2.484 173.726 176.300 -0.150 0.000 1.130 152 D CA -1.984 51.979 54.000 -0.062 0.000 1.031 152 D CB 0.651 41.442 40.800 -0.015 0.000 1.451 152 D HN 0.250 nan 8.370 nan 0.000 0.505 153 P HA 0.072 nan 4.420 nan 0.000 0.231 153 P C 0.680 177.953 177.300 -0.045 0.000 1.158 153 P CA 1.064 64.012 63.100 -0.252 0.000 0.763 153 P CB 0.091 31.557 31.700 -0.390 0.000 0.805 154 A N -0.791 122.072 122.820 0.072 0.000 2.132 154 A HA 0.448 4.768 4.320 -0.000 0.000 0.213 154 A C 1.679 179.366 177.584 0.172 0.000 1.154 154 A CA 0.885 53.062 52.037 0.233 0.000 0.753 154 A CB -0.914 18.334 19.000 0.414 0.000 0.826 154 A HN 0.232 nan 8.150 nan 0.000 0.469 155 G N -2.459 106.435 108.800 0.157 0.000 2.134 155 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.209 155 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.209 155 G C -0.059 174.987 174.900 0.244 0.000 0.993 155 G CA 0.154 45.339 45.100 0.142 0.000 0.669 155 G HN 0.734 nan 8.290 nan 0.000 0.519 156 Y N 0.746 121.144 120.300 0.163 0.000 2.335 156 Y HA 0.674 5.224 4.550 -0.000 0.000 0.323 156 Y C 0.137 176.185 175.900 0.247 0.000 1.224 156 Y CA -0.532 57.668 58.100 0.165 0.000 1.241 156 Y CB 0.898 39.448 38.460 0.149 0.000 1.235 156 Y HN 0.718 nan 8.280 nan 0.000 0.492 157 Y N 3.135 123.157 120.300 -0.463 0.000 2.592 157 Y HA 0.695 5.245 4.550 -0.000 0.000 0.334 157 Y C -2.198 173.448 175.900 -0.423 0.000 1.136 157 Y CA -1.273 56.708 58.100 -0.198 0.000 1.042 157 Y CB 0.981 39.429 38.460 -0.019 0.000 1.325 157 Y HN 0.718 nan 8.280 nan 0.000 0.457 158 V N 1.170 120.950 119.914 -0.224 0.000 3.307 158 V HA 0.831 4.951 4.120 -0.000 0.000 0.283 158 V C -0.840 175.018 176.094 -0.393 0.000 1.618 158 V CA -0.171 61.868 62.300 -0.435 0.000 1.052 158 V CB 2.023 33.483 31.823 -0.605 0.000 1.200 158 V HN 1.534 nan 8.190 nan 0.000 0.468 159 G N 1.251 109.665 108.800 -0.644 0.000 2.389 159 G HA2 0.691 4.651 3.960 -0.000 0.000 0.328 159 G HA3 0.691 4.651 3.960 -0.000 0.000 0.328 159 G C -1.849 172.611 174.900 -0.734 0.000 1.133 159 G CA -0.288 44.235 45.100 -0.961 0.000 0.891 159 G HN 0.639 nan 8.290 nan 0.000 0.485 160 Y N -0.414 119.707 120.300 -0.299 0.000 2.570 160 Y HA 0.388 4.938 4.550 -0.000 0.000 0.345 160 Y C 1.357 177.200 175.900 -0.095 0.000 1.014 160 Y CA -0.995 57.025 58.100 -0.134 0.000 1.063 160 Y CB 2.663 41.077 38.460 -0.077 0.000 1.272 160 Y HN 0.492 nan 8.280 nan 0.000 0.477 161 K N 1.237 121.712 120.400 0.125 0.000 2.167 161 K HA 0.392 4.712 4.320 -0.000 0.000 0.203 161 K C -0.059 176.586 176.600 0.075 0.000 1.052 161 K CA 1.042 57.373 56.287 0.074 0.000 0.956 161 K CB 0.274 32.809 32.500 0.058 0.000 0.735 161 K HN 0.618 nan 8.250 nan 0.000 0.451 162 A N -0.063 122.819 122.820 0.103 0.000 2.597 162 A HA 0.517 4.837 4.320 -0.000 0.000 0.292 162 A C -0.988 176.599 177.584 0.004 0.000 1.057 162 A CA -0.613 51.454 52.037 0.050 0.000 0.674 162 A CB 1.781 20.806 19.000 0.042 0.000 1.278 162 A HN -0.057 nan 8.150 nan 0.000 0.416 163 T N -1.061 113.438 114.554 -0.091 0.000 2.731 163 T HA 0.919 5.269 4.350 -0.000 0.000 0.300 163 T C -1.265 173.346 174.700 -0.150 0.000 1.283 163 T CA 0.451 62.398 62.100 -0.256 0.000 1.005 163 T CB 1.561 70.017 68.868 -0.687 0.000 1.420 163 T HN 2.532 nan 8.240 nan 0.000 0.503 164 A N 0.800 123.522 122.820 -0.165 0.000 2.612 164 A HA 0.829 5.149 4.320 -0.000 0.000 0.293 164 A C -1.000 176.530 177.584 -0.090 0.000 1.075 164 A CA -0.566 51.421 52.037 -0.084 0.000 0.680 164 A CB 1.707 20.689 19.000 -0.031 0.000 1.279 164 A HN 0.869 nan 8.150 nan 0.000 0.411 165 T N -0.552 113.969 114.554 -0.055 0.000 2.840 165 T HA 0.840 5.190 4.350 -0.000 0.000 0.317 165 T C -0.044 174.642 174.700 -0.024 0.000 1.401 165 T CA 0.308 62.385 62.100 -0.039 0.000 1.028 165 T CB 1.687 70.524 68.868 -0.051 0.000 1.317 165 T HN 2.675 nan 8.240 nan 0.000 0.495 166 G N 1.681 110.475 108.800 -0.009 0.000 2.353 166 G HA2 0.098 4.058 3.960 -0.000 0.000 0.615 166 G HA3 0.098 4.058 3.960 -0.000 0.000 0.615 166 G C -2.660 172.242 174.900 0.004 0.000 1.280 166 G CA -0.513 44.580 45.100 -0.012 0.000 1.000 166 G HN 0.550 nan 8.290 nan 0.000 0.516 167 P HA -0.018 nan 4.420 nan 0.000 0.216 167 P C 1.156 178.462 177.300 0.010 0.000 1.150 167 P CA 1.669 64.774 63.100 0.008 0.000 0.843 167 P CB 0.018 31.719 31.700 0.002 0.000 0.787 168 K N -0.471 119.935 120.400 0.010 0.000 2.675 168 K HA 0.073 4.393 4.320 -0.000 0.000 0.213 168 K C 1.653 178.260 176.600 0.013 0.000 1.074 168 K CA -0.215 56.079 56.287 0.012 0.000 1.172 168 K CB -0.055 32.453 32.500 0.014 0.000 0.927 168 K HN 0.043 nan 8.250 nan 0.000 0.471 169 Q N 1.302 121.108 119.800 0.010 0.000 2.045 169 Q HA -0.298 4.042 4.340 -0.000 0.000 0.206 169 Q C 1.739 177.744 176.000 0.009 0.000 0.991 169 Q CA 1.963 57.770 55.803 0.006 0.000 0.851 169 Q CB 0.204 28.947 28.738 0.008 0.000 0.911 169 Q HN 0.324 nan 8.270 nan 0.000 0.418 170 Q N 0.534 120.341 119.800 0.011 0.000 2.096 170 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 170 Q C 1.755 177.764 176.000 0.015 0.000 0.982 170 Q CA 2.197 58.007 55.803 0.013 0.000 0.850 170 Q CB -0.097 28.647 28.738 0.009 0.000 0.901 170 Q HN 0.426 nan 8.270 nan 0.000 0.422 171 E N -0.355 119.853 120.200 0.013 0.000 2.031 171 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 171 E C 1.944 178.557 176.600 0.022 0.000 0.994 171 E CA 1.504 57.911 56.400 0.013 0.000 0.800 171 E CB -0.243 29.462 29.700 0.008 0.000 0.752 171 E HN 0.408 nan 8.360 nan 0.000 0.447 172 I N 0.618 121.204 120.570 0.027 0.000 2.179 172 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 172 I C 2.198 178.342 176.117 0.046 0.000 1.088 172 I CA 1.366 62.691 61.300 0.041 0.000 1.357 172 I CB -0.624 37.399 38.000 0.039 0.000 1.051 172 I HN 0.134 nan 8.210 nan 0.000 0.409 173 T N 0.422 114.994 114.554 0.031 0.000 2.635 173 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 173 T C 1.994 176.722 174.700 0.046 0.000 1.040 173 T CA 2.483 64.603 62.100 0.033 0.000 1.156 173 T CB -0.701 68.182 68.868 0.024 0.000 0.863 173 T HN 0.591 nan 8.240 nan 0.000 0.430 174 T N 1.462 116.038 114.554 0.038 0.000 2.720 174 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 174 T C 1.904 176.633 174.700 0.048 0.000 1.037 174 T CA 1.443 63.565 62.100 0.037 0.000 1.144 174 T CB -0.591 68.292 68.868 0.025 0.000 0.864 174 T HN 0.353 nan 8.240 nan 0.000 0.444 175 N N 1.409 120.140 118.700 0.052 0.000 2.084 175 N HA -0.068 4.672 4.740 -0.000 0.000 0.190 175 N C 2.031 177.614 175.510 0.122 0.000 1.030 175 N CA 1.346 54.438 53.050 0.069 0.000 0.849 175 N CB -0.355 38.168 38.487 0.060 0.000 1.012 175 N HN 0.452 nan 8.380 nan 0.000 0.423 176 L N 1.161 122.457 121.223 0.122 0.000 1.994 176 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 176 L C 2.438 179.376 176.870 0.113 0.000 1.071 176 L CA 1.352 56.275 54.840 0.139 0.000 0.745 176 L CB -0.506 41.621 42.059 0.114 0.000 0.892 176 L HN 0.234 nan 8.230 nan 0.000 0.431 177 E N 0.212 120.462 120.200 0.084 0.000 2.070 177 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 177 E C 0.662 177.304 176.600 0.069 0.000 1.004 177 E CA 0.941 57.382 56.400 0.069 0.000 0.805 177 E CB -0.446 29.287 29.700 0.055 0.000 0.744 177 E HN 0.520 nan 8.360 nan 0.000 0.451 178 N N 1.604 120.346 118.700 0.071 0.000 2.374 178 N HA -0.072 4.668 4.740 -0.000 0.000 0.298 178 N C 0.197 175.759 175.510 0.087 0.000 1.273 178 N CA 0.104 53.194 53.050 0.067 0.000 1.093 178 N CB 0.244 38.765 38.487 0.057 0.000 1.486 178 N HN 0.103 nan 8.380 nan 0.000 0.488 179 K N 1.185 121.576 120.400 -0.016 0.000 2.358 179 K HA 0.172 4.492 4.320 -0.000 0.000 0.200 179 K C 0.564 177.150 176.600 -0.023 0.000 1.030 179 K CA 0.077 56.357 56.287 -0.011 0.000 1.097 179 K CB 0.429 32.928 32.500 -0.002 0.000 0.862 179 K HN 0.518 nan 8.250 nan 0.000 0.534 180 I N -1.202 119.328 120.570 -0.067 0.000 2.947 180 I HA 0.305 4.475 4.170 -0.000 0.000 0.314 180 I C -0.622 175.435 176.117 -0.100 0.000 1.028 180 I CA -0.930 60.312 61.300 -0.096 0.000 1.077 180 I CB 1.294 39.153 38.000 -0.235 0.000 1.274 180 I HN -0.107 nan 8.210 nan 0.000 0.485 181 D N 2.148 122.543 120.400 -0.008 0.000 2.772 181 D HA 0.338 4.978 4.640 -0.000 0.000 0.273 181 D C -0.686 175.708 176.300 0.157 0.000 1.233 181 D CA -0.089 53.945 54.000 0.057 0.000 0.984 181 D CB -0.497 40.358 40.800 0.092 0.000 1.000 181 D HN 0.979 nan 8.370 nan 0.000 0.514 182 H N -2.068 116.967 119.070 -0.057 0.000 2.848 182 H HA 0.121 4.677 4.556 -0.000 0.000 0.245 182 H C -0.738 174.494 175.328 -0.160 0.000 1.295 182 H CA -0.956 55.035 56.048 -0.095 0.000 1.575 182 H CB -0.668 29.060 29.762 -0.057 0.000 1.812 182 H HN -0.147 nan 8.280 nan 0.000 0.467 183 I N 0.923 121.355 120.570 -0.230 0.000 4.591 183 I HA -0.022 4.148 4.170 -0.000 0.000 0.141 183 I C 1.800 177.848 176.117 -0.114 0.000 0.985 183 I CA 0.425 61.504 61.300 -0.369 0.000 1.386 183 I CB -0.814 36.884 38.000 -0.504 0.000 1.243 183 I HN 0.848 nan 8.210 nan 0.000 0.449 184 E N 0.921 121.139 120.200 0.030 0.000 2.075 184 E HA -0.012 4.338 4.350 -0.000 0.000 0.190 184 E C 0.729 177.352 176.600 0.038 0.000 0.969 184 E CA 0.460 56.880 56.400 0.034 0.000 0.815 184 E CB -0.277 29.436 29.700 0.021 0.000 0.776 184 E HN 0.554 nan 8.360 nan 0.000 0.457 185 S N 0.963 116.657 115.700 -0.011 0.000 2.578 185 S HA 0.122 4.592 4.470 -0.000 0.000 0.283 185 S C 0.911 175.485 174.600 -0.044 0.000 1.195 185 S CA -0.937 57.218 58.200 -0.075 0.000 1.050 185 S CB 0.531 63.594 63.200 -0.228 0.000 1.012 185 S HN 0.477 nan 8.310 nan 0.000 0.511 186 W N 1.848 123.180 121.300 0.053 0.000 2.425 186 W HA -0.019 4.641 4.660 -0.000 0.000 0.277 186 W C 0.661 177.205 176.519 0.041 0.000 1.231 186 W CA 0.927 58.298 57.345 0.043 0.000 1.248 186 W CB -1.126 28.371 29.460 0.061 0.000 1.117 186 W HN 0.704 nan 8.180 nan 0.000 0.568 187 E N 1.412 121.158 120.200 -0.756 0.000 2.058 187 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 187 E C 2.247 178.732 176.600 -0.191 0.000 0.997 187 E CA 2.007 58.000 56.400 -0.678 0.000 0.801 187 E CB -0.201 28.991 29.700 -0.847 0.000 0.746 187 E HN -0.040 nan 8.360 nan 0.000 0.450 188 K N 0.246 120.563 120.400 -0.139 0.000 2.025 188 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 188 K C 2.224 178.862 176.600 0.063 0.000 1.049 188 K CA 0.750 57.025 56.287 -0.020 0.000 0.933 188 K CB -0.686 31.804 32.500 -0.016 0.000 0.714 188 K HN 0.075 nan 8.250 nan 0.000 0.438 189 V N 1.515 121.467 119.914 0.063 0.000 2.469 189 V HA -0.198 3.922 4.120 -0.000 0.000 0.251 189 V C 2.462 178.641 176.094 0.142 0.000 1.064 189 V CA 1.331 63.677 62.300 0.077 0.000 1.066 189 V CB -0.417 31.444 31.823 0.063 0.000 0.667 189 V HN -0.020 nan 8.190 nan 0.000 0.461 190 V N -0.327 119.681 119.914 0.157 0.000 2.427 190 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 190 V C 2.332 178.516 176.094 0.149 0.000 1.051 190 V CA 1.906 64.304 62.300 0.163 0.000 1.048 190 V CB -0.618 31.328 31.823 0.204 0.000 0.666 190 V HN 0.622 nan 8.190 nan 0.000 0.456 191 E N -0.311 119.969 120.200 0.133 0.000 2.017 191 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 191 E C 2.059 178.778 176.600 0.199 0.000 0.997 191 E CA 1.695 58.174 56.400 0.131 0.000 0.804 191 E CB -0.318 29.439 29.700 0.095 0.000 0.757 191 E HN 0.560 nan 8.360 nan 0.000 0.448 192 F N 1.794 121.777 119.950 0.055 0.000 2.087 192 F HA -0.313 4.214 4.527 -0.000 0.000 0.299 192 F C 2.152 177.991 175.800 0.065 0.000 1.100 192 F CA 1.651 59.685 58.000 0.057 0.000 1.226 192 F CB -0.598 38.380 39.000 -0.036 0.000 0.983 192 F HN -0.017 nan 8.300 nan 0.000 0.479 193 A N 1.015 124.100 122.820 0.441 0.000 1.859 193 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 193 A C 2.360 180.049 177.584 0.175 0.000 1.198 193 A CA 2.495 54.709 52.037 0.295 0.000 0.629 193 A CB -1.367 17.747 19.000 0.189 0.000 0.830 193 A HN 0.529 nan 8.150 nan 0.000 0.446 194 I N -1.089 119.564 120.570 0.139 0.000 2.142 194 I HA -0.221 3.949 4.170 -0.000 0.000 0.240 194 I C 2.660 178.866 176.117 0.148 0.000 1.078 194 I CA 1.717 63.091 61.300 0.123 0.000 1.343 194 I CB -1.105 36.956 38.000 0.100 0.000 1.046 194 I HN 0.278 nan 8.210 nan 0.000 0.405 195 T N -0.154 114.467 114.554 0.112 0.000 2.592 195 T HA -0.286 4.064 4.350 -0.000 0.000 0.267 195 T C 1.791 176.492 174.700 0.001 0.000 1.060 195 T CA 1.824 63.954 62.100 0.051 0.000 1.167 195 T CB -0.623 68.270 68.868 0.043 0.000 0.863 195 T HN 0.445 nan 8.240 nan 0.000 0.431 196 H N -0.241 118.702 119.070 -0.211 0.000 2.491 196 H HA 0.119 4.675 4.556 -0.000 0.000 0.290 196 H C 2.298 177.598 175.328 -0.046 0.000 1.050 196 H CA 0.905 56.832 56.048 -0.201 0.000 1.309 196 H CB -0.126 29.418 29.762 -0.364 0.000 1.392 196 H HN 0.312 nan 8.280 nan 0.000 0.554 197 M N 0.598 120.286 119.600 0.147 0.000 2.319 197 M HA -0.092 4.388 4.480 -0.000 0.000 0.265 197 M C 1.844 178.247 176.300 0.172 0.000 1.068 197 M CA 1.066 56.468 55.300 0.170 0.000 1.118 197 M CB 0.119 32.842 32.600 0.205 0.000 1.395 197 M HN 0.160 nan 8.290 nan 0.000 0.435 198 I N 0.295 120.953 120.570 0.147 0.000 2.133 198 I HA -0.302 3.868 4.170 -0.000 0.000 0.238 198 I C 1.630 177.709 176.117 -0.063 0.000 1.074 198 I CA 1.322 62.629 61.300 0.011 0.000 1.342 198 I CB -0.654 37.347 38.000 0.002 0.000 1.053 198 I HN 0.215 nan 8.210 nan 0.000 0.404 199 D N 1.046 121.387 120.400 -0.098 0.000 2.239 199 D HA -0.198 4.442 4.640 -0.000 0.000 0.202 199 D C 1.920 178.161 176.300 -0.098 0.000 0.993 199 D CA 1.592 55.505 54.000 -0.144 0.000 0.874 199 D CB -0.089 40.543 40.800 -0.280 0.000 0.922 199 D HN 0.417 nan 8.370 nan 0.000 0.464 200 A N -0.586 122.202 122.820 -0.053 0.000 2.063 200 A HA 0.170 4.490 4.320 -0.000 0.000 0.211 200 A C 1.980 179.555 177.584 -0.015 0.000 1.177 200 A CA 0.006 52.029 52.037 -0.023 0.000 0.759 200 A CB -0.003 19.003 19.000 0.010 0.000 0.857 200 A HN 0.175 nan 8.150 nan 0.000 0.468 201 L N -0.686 120.530 121.223 -0.012 0.000 2.592 201 L HA 0.185 4.525 4.340 -0.000 0.000 0.227 201 L C 1.503 178.332 176.870 -0.070 0.000 1.127 201 L CA 0.501 55.329 54.840 -0.021 0.000 0.884 201 L CB -0.156 41.913 42.059 0.016 0.000 1.065 201 L HN 0.538 nan 8.230 nan 0.000 0.457 202 G N 1.486 110.235 108.800 -0.086 0.000 2.305 202 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.287 202 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.287 202 G C 0.094 174.907 174.900 -0.145 0.000 1.036 202 G CA 0.722 45.762 45.100 -0.101 0.000 0.887 202 G HN 0.348 nan 8.290 nan 0.000 0.505 203 T N -1.125 113.292 114.554 -0.228 0.000 2.896 203 T HA 0.609 4.959 4.350 -0.000 0.000 0.297 203 T C -0.501 173.893 174.700 -0.509 0.000 1.108 203 T CA -0.671 61.217 62.100 -0.353 0.000 1.004 203 T CB 2.538 71.149 68.868 -0.427 0.000 1.159 203 T HN 0.279 nan 8.240 nan 0.000 0.499 204 E N 0.333 120.264 120.200 -0.448 0.000 2.222 204 E HA 0.676 5.026 4.350 -0.000 0.000 0.272 204 E C -1.518 174.793 176.600 -0.481 0.000 0.982 204 E CA -0.541 55.646 56.400 -0.355 0.000 0.842 204 E CB 0.869 30.472 29.700 -0.162 0.000 1.144 204 E HN 0.464 nan 8.360 nan 0.000 0.397 205 F N 1.090 121.038 119.950 -0.003 0.000 2.546 205 F HA 0.415 4.942 4.527 -0.000 0.000 0.320 205 F C 0.284 176.087 175.800 0.005 0.000 1.076 205 F CA -0.867 57.134 58.000 0.003 0.000 0.928 205 F CB 2.026 41.030 39.000 0.007 0.000 1.189 205 F HN 0.438 nan 8.300 nan 0.000 0.465 206 S N 1.388 117.237 115.700 0.248 0.000 2.681 206 S HA 0.316 4.786 4.470 -0.000 0.000 0.299 206 S C 0.809 175.475 174.600 0.111 0.000 1.113 206 S CA -0.774 57.506 58.200 0.132 0.000 1.013 206 S CB 1.718 64.972 63.200 0.090 0.000 1.076 206 S HN 0.808 nan 8.310 nan 0.000 0.534 207 K N 1.061 121.501 120.400 0.068 0.000 2.211 207 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 207 K C 0.319 176.934 176.600 0.025 0.000 1.047 207 K CA 1.770 58.082 56.287 0.041 0.000 0.935 207 K CB -0.711 31.810 32.500 0.034 0.000 0.728 207 K HN 0.500 nan 8.250 nan 0.000 0.452 208 N N 0.959 119.680 118.700 0.035 0.000 2.313 208 N HA 0.010 4.750 4.740 -0.000 0.000 0.207 208 N C -0.243 175.284 175.510 0.028 0.000 1.141 208 N CA 0.376 53.441 53.050 0.025 0.000 0.830 208 N CB 0.688 39.192 38.487 0.027 0.000 1.008 208 N HN 0.270 nan 8.380 nan 0.000 0.481 209 D N -0.483 119.938 120.400 0.035 0.000 2.417 209 D HA 0.191 4.831 4.640 -0.000 0.000 0.207 209 D C 0.368 176.594 176.300 -0.124 0.000 1.075 209 D CA 0.209 54.236 54.000 0.046 0.000 0.851 209 D CB 1.244 42.197 40.800 0.256 0.000 0.976 209 D HN 0.186 nan 8.370 nan 0.000 0.505 210 L N 0.072 121.194 121.223 -0.169 0.000 2.279 210 L HA 0.526 4.866 4.340 -0.000 0.000 0.262 210 L C -0.353 176.445 176.870 -0.120 0.000 1.019 210 L CA -0.792 53.902 54.840 -0.244 0.000 0.823 210 L CB 2.506 44.373 42.059 -0.321 0.000 1.358 210 L HN -0.289 nan 8.230 nan 0.000 0.432 211 E N 0.285 120.417 120.200 -0.112 0.000 2.287 211 E HA 0.551 4.901 4.350 -0.000 0.000 0.274 211 E C -1.913 174.647 176.600 -0.067 0.000 0.896 211 E CA -0.406 55.955 56.400 -0.065 0.000 0.788 211 E CB 2.431 32.109 29.700 -0.037 0.000 1.244 211 E HN 0.242 nan 8.360 nan 0.000 0.408 212 V N 2.321 122.196 119.914 -0.064 0.000 2.735 212 V HA 0.874 4.994 4.120 -0.000 0.000 0.310 212 V C 0.153 176.166 176.094 -0.135 0.000 1.061 212 V CA -0.576 61.682 62.300 -0.070 0.000 0.913 212 V CB 2.055 33.853 31.823 -0.042 0.000 1.005 212 V HN 0.719 nan 8.190 nan 0.000 0.428 213 G N 2.005 110.709 108.800 -0.160 0.000 2.662 213 G HA2 0.697 4.657 3.960 -0.000 0.000 0.302 213 G HA3 0.697 4.657 3.960 -0.000 0.000 0.302 213 G C -1.590 173.047 174.900 -0.439 0.000 1.389 213 G CA -0.498 44.384 45.100 -0.363 0.000 0.998 213 G HN 0.577 nan 8.290 nan 0.000 0.502 214 V N 0.196 119.526 119.914 -0.973 0.000 2.914 214 V HA 0.907 5.027 4.120 -0.000 0.000 0.314 214 V C 0.060 175.698 176.094 -0.759 0.000 1.084 214 V CA -0.859 60.946 62.300 -0.826 0.000 0.963 214 V CB 1.914 33.006 31.823 -1.217 0.000 1.025 214 V HN 1.302 nan 8.190 nan 0.000 0.432 215 A N 1.845 124.537 122.820 -0.213 0.000 2.375 215 A HA 0.875 5.195 4.320 -0.000 0.000 0.295 215 A C -0.223 177.388 177.584 0.045 0.000 1.066 215 A CA -0.231 51.852 52.037 0.078 0.000 0.722 215 A CB 1.594 20.775 19.000 0.301 0.000 1.206 215 A HN 1.006 nan 8.150 nan 0.000 0.435 216 T N -0.821 113.786 114.554 0.087 0.000 2.883 216 T HA 0.621 4.971 4.350 -0.000 0.000 0.284 216 T C -0.009 174.752 174.700 0.101 0.000 1.041 216 T CA -0.933 61.225 62.100 0.098 0.000 1.007 216 T CB 0.916 69.852 68.868 0.112 0.000 1.220 216 T HN 0.648 nan 8.240 nan 0.000 0.552 217 K N 1.401 121.854 120.400 0.087 0.000 2.419 217 K HA 0.151 4.471 4.320 -0.000 0.000 0.282 217 K C -0.305 176.338 176.600 0.071 0.000 1.056 217 K CA 0.426 56.757 56.287 0.073 0.000 1.035 217 K CB -0.723 31.814 32.500 0.061 0.000 0.921 217 K HN 0.684 nan 8.250 nan 0.000 0.472 221 F N 5.257 125.293 119.950 0.143 0.000 2.540 221 F HA 0.734 5.261 4.527 -0.000 0.000 0.317 221 F C -1.625 174.286 175.800 0.186 0.000 1.104 221 F CA -0.527 57.523 58.000 0.083 0.000 0.913 221 F CB 1.021 40.032 39.000 0.018 0.000 1.170 221 F HN 0.445 nan 8.300 nan 0.000 0.450 222 F N 1.650 120.975 119.950 -1.043 0.000 2.645 222 F HA 0.698 5.225 4.527 -0.000 0.000 0.310 222 F C -0.932 174.344 175.800 -0.872 0.000 1.102 222 F CA -1.064 56.477 58.000 -0.766 0.000 0.952 222 F CB 1.275 40.012 39.000 -0.438 0.000 1.326 222 F HN 0.553 nan 8.300 nan 0.000 0.456 223 T N 0.700 115.027 114.554 -0.378 0.000 2.875 223 T HA 0.653 5.003 4.350 -0.000 0.000 0.284 223 T C -0.373 174.261 174.700 -0.110 0.000 0.995 223 T CA -0.754 61.173 62.100 -0.288 0.000 1.060 223 T CB 1.204 69.998 68.868 -0.123 0.000 0.967 223 T HN 0.755 nan 8.240 nan 0.000 0.476 224 L N 2.838 124.002 121.223 -0.099 0.000 2.453 224 L HA 0.420 4.760 4.340 -0.000 0.000 0.261 224 L C 1.189 178.076 176.870 0.029 0.000 1.179 224 L CA -0.883 53.974 54.840 0.027 0.000 0.813 224 L CB 1.044 43.139 42.059 0.060 0.000 1.110 224 L HN 0.969 nan 8.230 nan 0.000 0.466 225 S N 0.497 116.233 115.700 0.060 0.000 2.646 225 S HA 0.396 4.866 4.470 -0.000 0.000 0.276 225 S C 0.959 175.581 174.600 0.037 0.000 1.222 225 S CA -0.259 57.964 58.200 0.038 0.000 1.014 225 S CB 1.703 64.929 63.200 0.044 0.000 0.991 225 S HN 0.702 nan 8.310 nan 0.000 0.533 226 A N 1.459 124.293 122.820 0.022 0.000 1.927 226 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 226 A C 2.114 179.717 177.584 0.032 0.000 1.185 226 A CA 1.776 53.826 52.037 0.021 0.000 0.639 226 A CB -0.881 18.129 19.000 0.016 0.000 0.820 226 A HN 0.888 nan 8.150 nan 0.000 0.451 227 E N 0.007 120.229 120.200 0.036 0.000 2.107 227 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 227 E C 1.715 178.348 176.600 0.055 0.000 0.982 227 E CA 1.383 57.807 56.400 0.039 0.000 0.809 227 E CB -0.650 29.071 29.700 0.035 0.000 0.756 227 E HN 0.827 nan 8.360 nan 0.000 0.459 228 N N 0.812 119.558 118.700 0.077 0.000 2.188 228 N HA -0.060 4.680 4.740 -0.000 0.000 0.184 228 N C 2.062 177.633 175.510 0.101 0.000 1.018 228 N CA 0.676 53.795 53.050 0.116 0.000 0.858 228 N CB -0.059 38.542 38.487 0.190 0.000 0.989 228 N HN 0.077 nan 8.380 nan 0.000 0.426 229 I N 0.780 121.398 120.570 0.079 0.000 2.142 229 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 229 I C 2.514 178.660 176.117 0.049 0.000 1.078 229 I CA 1.157 62.492 61.300 0.058 0.000 1.343 229 I CB -0.208 37.809 38.000 0.028 0.000 1.046 229 I HN 0.178 nan 8.210 nan 0.000 0.405 230 E N 1.457 121.684 120.200 0.044 0.000 2.058 230 E HA -0.312 4.038 4.350 -0.000 0.000 0.194 230 E C 1.992 178.614 176.600 0.036 0.000 0.997 230 E CA 1.817 58.240 56.400 0.039 0.000 0.801 230 E CB -0.235 29.486 29.700 0.034 0.000 0.746 230 E HN 0.392 nan 8.360 nan 0.000 0.450 231 E N -0.721 119.500 120.200 0.035 0.000 2.147 231 E HA -0.301 4.048 4.350 -0.000 0.000 0.199 231 E C 1.945 178.555 176.600 0.017 0.000 1.005 231 E CA 1.236 57.650 56.400 0.022 0.000 0.810 231 E CB 0.029 29.741 29.700 0.021 0.000 0.736 231 E HN 0.037 nan 8.360 nan 0.000 0.460 232 R N 0.002 120.519 120.500 0.029 0.000 2.055 232 R HA -0.064 4.276 4.340 -0.000 0.000 0.228 232 R C 2.270 178.594 176.300 0.040 0.000 1.143 232 R CA 0.692 56.810 56.100 0.031 0.000 0.945 232 R CB -1.060 29.270 30.300 0.051 0.000 0.841 232 R HN 0.172 nan 8.270 nan 0.000 0.429 233 L N 0.134 121.387 121.223 0.049 0.000 2.089 233 L HA -0.183 4.157 4.340 -0.000 0.000 0.213 233 L C 2.231 179.127 176.870 0.043 0.000 1.079 233 L CA 1.464 56.339 54.840 0.058 0.000 0.758 233 L CB -0.860 41.238 42.059 0.065 0.000 0.891 233 L HN -0.006 nan 8.230 nan 0.000 0.433 234 V N -0.737 119.196 119.914 0.032 0.000 2.244 234 V HA -0.262 3.858 4.120 -0.000 0.000 0.244 234 V C 2.665 178.769 176.094 0.018 0.000 1.042 234 V CA 1.527 63.840 62.300 0.022 0.000 1.006 234 V CB -1.069 30.764 31.823 0.017 0.000 0.641 234 V HN 0.504 nan 8.190 nan 0.000 0.446 235 A N 0.826 123.654 122.820 0.014 0.000 1.958 235 A HA -0.262 4.058 4.320 -0.000 0.000 0.221 235 A C 2.078 179.672 177.584 0.016 0.000 1.178 235 A CA 2.544 54.586 52.037 0.009 0.000 0.642 235 A CB -0.731 18.269 19.000 0.000 0.000 0.816 235 A HN 0.753 nan 8.150 nan 0.000 0.453 236 I N -2.570 118.015 120.570 0.026 0.000 2.500 236 I HA 0.188 4.358 4.170 -0.000 0.000 0.252 236 I C 1.958 178.086 176.117 0.019 0.000 1.142 236 I CA 1.224 62.541 61.300 0.028 0.000 1.451 236 I CB -0.622 37.405 38.000 0.044 0.000 1.093 236 I HN 0.111 nan 8.210 nan 0.000 0.430 237 A N 0.462 123.293 122.820 0.019 0.000 2.268 237 A HA 0.186 4.506 4.320 -0.000 0.000 0.221 237 A C 1.230 178.818 177.584 0.006 0.000 1.287 237 A CA 0.355 52.398 52.037 0.011 0.000 0.902 237 A CB -0.961 18.048 19.000 0.015 0.000 0.877 237 A HN 0.648 nan 8.150 nan 0.000 0.487 238 E N -1.662 118.542 120.200 0.006 0.000 2.862 238 E HA 0.056 4.406 4.350 -0.000 0.000 0.204 238 E C 0.965 177.567 176.600 0.003 0.000 0.966 238 E CA 0.033 56.435 56.400 0.004 0.000 1.257 238 E CB 0.383 30.085 29.700 0.004 0.000 1.053 238 E HN 0.693 nan 8.360 nan 0.000 0.487 239 Q N 0.016 119.819 119.800 0.004 0.000 2.527 239 Q HA 0.090 4.430 4.340 -0.000 0.000 0.252 239 Q C -0.012 175.986 176.000 -0.003 0.000 0.827 239 Q CA 0.170 55.976 55.803 0.004 0.000 0.979 239 Q CB 0.946 29.692 28.738 0.012 0.000 1.248 239 Q HN 0.006 nan 8.270 nan 0.000 0.578 240 D N 0.000 120.396 120.400 -0.007 0.000 6.856 240 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 240 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 240 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683