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 3bdm_1_O DATA FIRST_RESID 4 DATA SEQUENCE MTDRYSISLT SFSPSGTKGQ IDYALTAVKQ GVTSLGIKAT NGVVIATEKK DATA SEQUENCE SSSPLAMSET LSKVSLLTPD IGAVYSGMGP DYRVLVDKSR KVAHTSYKRY DATA SEQUENCE GEYPPTKLLV SEVAKIMQEA TQSGGVRPFG VSLLIAGHDE FNGFLYQVDP DATA SEQUENCE SGSYFPWKAT AIGKGSVAAK TFLEKRWNDE LELEDAIHIA LLTLKESXVE DATA SEQUENCE GEFNGDIELA IIGDGPRFRK LTSQEINDRL EAL 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.310 176.300 0.017 0.000 1.140 4 M CA 0.000 55.310 55.300 0.016 0.000 0.988 4 M CB 0.000 32.608 32.600 0.013 0.000 1.302 5 T N 3.220 117.785 114.554 0.018 0.000 0.814 5 T HA -0.147 4.203 4.350 -0.000 0.000 0.743 5 T C -0.712 174.006 174.700 0.030 0.000 0.988 5 T CA 1.259 63.370 62.100 0.018 0.000 3.927 5 T CB -1.123 67.749 68.868 0.006 0.000 2.218 5 T HN 0.664 nan 8.240 nan 0.000 0.384 6 D N 2.807 123.238 120.400 0.052 0.000 2.660 6 D HA -0.084 4.556 4.640 -0.000 0.000 0.253 6 D C 1.251 177.588 176.300 0.061 0.000 1.256 6 D CA 0.380 54.440 54.000 0.100 0.000 0.914 6 D CB 0.430 41.286 40.800 0.093 0.000 1.137 6 D HN 0.508 nan 8.370 nan 0.000 0.542 7 R N 3.468 123.971 120.500 0.005 0.000 2.388 7 R HA -0.003 4.337 4.340 -0.000 0.000 0.247 7 R C -0.037 176.115 176.300 -0.247 0.000 0.931 7 R CA -0.107 55.910 56.100 -0.138 0.000 1.082 7 R CB 0.251 30.421 30.300 -0.217 0.000 1.135 7 R HN 0.460 nan 8.270 nan 0.000 0.525 8 Y N 1.612 121.909 120.300 -0.005 0.000 2.849 8 Y HA 0.099 4.649 4.550 -0.000 0.000 0.356 8 Y C 0.445 176.341 175.900 -0.006 0.000 1.236 8 Y CA -0.663 57.433 58.100 -0.006 0.000 1.508 8 Y CB 0.330 38.784 38.460 -0.009 0.000 1.619 8 Y HN -0.044 nan 8.280 nan 0.000 0.513 9 S N 1.046 116.784 115.700 0.064 0.000 2.525 9 S HA 0.784 5.254 4.470 -0.000 0.000 0.278 9 S C 0.379 175.004 174.600 0.043 0.000 1.234 9 S CA -0.263 57.965 58.200 0.046 0.000 1.058 9 S CB 1.527 64.737 63.200 0.016 0.000 0.983 9 S HN 0.561 nan 8.310 nan 0.000 0.495 10 I N -0.222 120.170 120.570 -0.297 0.000 1.291 10 I HA -0.087 4.083 4.170 -0.000 0.000 0.292 10 I C -0.771 174.942 176.117 -0.673 0.000 1.137 10 I CA -0.367 60.607 61.300 -0.543 0.000 2.992 10 I CB -0.980 36.531 38.000 -0.815 0.000 1.839 10 I HN 0.650 nan 8.210 nan 0.000 0.540 11 S N 1.276 116.996 115.700 0.033 0.000 2.543 11 S HA 0.625 5.095 4.470 -0.000 0.000 0.271 11 S C -0.127 174.483 174.600 0.016 0.000 1.148 11 S CA -0.544 57.664 58.200 0.014 0.000 0.914 11 S CB 2.488 65.682 63.200 -0.010 0.000 1.096 11 S HN 0.387 nan 8.310 nan 0.000 0.471 12 L N 1.473 122.698 121.223 0.003 0.000 2.607 12 L HA 0.208 4.548 4.340 -0.000 0.000 0.228 12 L C 0.912 177.766 176.870 -0.026 0.000 1.123 12 L CA 0.429 55.270 54.840 0.002 0.000 0.890 12 L CB 0.067 42.119 42.059 -0.011 0.000 1.103 12 L HN 0.583 nan 8.230 nan 0.000 0.468 13 T N -1.832 112.687 114.554 -0.057 0.000 2.061 13 T HA 0.423 4.773 4.350 -0.000 0.000 0.190 13 T C 0.444 175.045 174.700 -0.164 0.000 0.781 13 T CA 0.455 62.488 62.100 -0.111 0.000 1.192 13 T CB 0.791 69.584 68.868 -0.124 0.000 2.891 13 T HN 0.352 nan 8.240 nan 0.000 0.450 14 S N 0.231 116.147 115.700 0.360 0.000 3.245 14 S HA -0.190 4.280 4.470 -0.000 0.000 0.631 14 S C -0.815 173.924 174.600 0.232 0.000 2.821 14 S CA 0.168 58.511 58.200 0.238 0.000 3.266 14 S CB -1.560 61.814 63.200 0.290 0.000 0.314 14 S HN 0.564 nan 8.310 nan 0.000 1.621 15 F N 1.448 121.398 119.950 -0.000 0.000 2.581 15 F HA 0.643 5.170 4.527 -0.000 0.000 0.311 15 F C 0.532 176.332 175.800 0.000 0.000 1.113 15 F CA 0.072 58.070 58.000 -0.003 0.000 0.935 15 F CB 2.347 41.349 39.000 0.002 0.000 1.232 15 F HN 0.964 nan 8.300 nan 0.000 0.445 16 S N 1.829 117.652 115.700 0.205 0.000 2.646 16 S HA 0.488 4.958 4.470 -0.000 0.000 0.276 16 S C -2.212 172.455 174.600 0.113 0.000 1.222 16 S CA -1.266 57.006 58.200 0.120 0.000 1.014 16 S CB 1.728 64.976 63.200 0.080 0.000 0.991 16 S HN 0.380 nan 8.310 nan 0.000 0.533 17 P HA -0.109 nan 4.420 nan 0.000 0.218 17 P C 1.508 178.833 177.300 0.042 0.000 1.146 17 P CA 1.432 64.563 63.100 0.051 0.000 0.813 17 P CB -0.108 31.616 31.700 0.041 0.000 0.778 18 S N -2.665 113.067 115.700 0.052 0.000 2.489 18 S HA 0.165 4.635 4.470 -0.000 0.000 0.228 18 S C 1.838 176.467 174.600 0.048 0.000 0.995 18 S CA 0.947 59.173 58.200 0.044 0.000 0.934 18 S CB -0.833 62.396 63.200 0.047 0.000 0.771 18 S HN 0.295 nan 8.310 nan 0.000 0.522 19 G N 1.472 110.319 108.800 0.079 0.000 2.490 19 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.214 19 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.214 19 G C 0.933 175.951 174.900 0.196 0.000 1.151 19 G CA 0.474 45.634 45.100 0.100 0.000 0.684 19 G HN 1.379 nan 8.290 nan 0.000 0.518 20 T N 0.887 115.399 114.554 -0.069 0.000 3.437 20 T HA -0.127 4.223 4.350 -0.000 0.000 0.275 20 T C 1.548 176.208 174.700 -0.066 0.000 1.230 20 T CA 2.128 64.201 62.100 -0.045 0.000 2.162 20 T CB -0.995 67.863 68.868 -0.017 0.000 0.785 20 T HN 0.997 nan 8.240 nan 0.000 0.555 21 K N 0.122 120.550 120.400 0.046 0.000 3.074 21 K HA -0.375 3.945 4.320 -0.000 0.000 0.194 21 K C 2.375 178.997 176.600 0.036 0.000 0.817 21 K CA 2.234 58.542 56.287 0.036 0.000 0.879 21 K CB -1.961 30.557 32.500 0.030 0.000 1.612 21 K HN 0.610 nan 8.250 nan 0.000 0.587 22 G N 1.019 109.633 108.800 -0.310 0.000 2.867 22 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.244 22 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.244 22 G C 1.222 175.572 174.900 -0.918 0.000 1.151 22 G CA 1.851 46.546 45.100 -0.675 0.000 0.750 22 G HN 0.410 nan 8.290 nan 0.000 0.652 23 Q N 0.192 119.716 119.800 -0.460 0.000 2.173 23 Q HA -0.096 4.244 4.340 -0.000 0.000 0.208 23 Q C 2.822 178.731 176.000 -0.151 0.000 0.989 23 Q CA 1.387 57.062 55.803 -0.213 0.000 0.872 23 Q CB -0.356 28.336 28.738 -0.077 0.000 0.909 23 Q HN 0.732 nan 8.270 nan 0.000 0.420 24 I N 0.734 121.208 120.570 -0.161 0.000 2.315 24 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 24 I C 1.596 177.680 176.117 -0.055 0.000 1.117 24 I CA 0.912 62.172 61.300 -0.067 0.000 1.404 24 I CB -0.269 37.699 38.000 -0.054 0.000 1.071 24 I HN 0.067 nan 8.210 nan 0.000 0.419 25 D N 0.511 120.815 120.400 -0.161 0.000 2.077 25 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 25 D C 2.143 178.477 176.300 0.055 0.000 0.986 25 D CA 1.572 55.517 54.000 -0.092 0.000 0.829 25 D CB -0.440 40.243 40.800 -0.195 0.000 0.983 25 D HN 0.241 nan 8.370 nan 0.000 0.453 26 Y N 1.349 121.666 120.300 0.029 0.000 2.207 26 Y HA -0.064 4.486 4.550 -0.000 0.000 0.287 26 Y C 2.487 178.407 175.900 0.033 0.000 1.156 26 Y CA 0.315 58.431 58.100 0.026 0.000 1.182 26 Y CB -1.363 37.107 38.460 0.015 0.000 0.979 26 Y HN -0.081 nan 8.280 nan 0.000 0.521 27 A N 0.217 123.141 122.820 0.173 0.000 1.883 27 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 27 A C 2.406 180.063 177.584 0.122 0.000 1.186 27 A CA 1.669 53.783 52.037 0.128 0.000 0.624 27 A CB -1.194 17.865 19.000 0.099 0.000 0.822 27 A HN 0.462 nan 8.150 nan 0.000 0.444 28 L N -0.794 120.496 121.223 0.111 0.000 2.131 28 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 28 L C 2.784 179.715 176.870 0.101 0.000 1.092 28 L CA 1.682 56.585 54.840 0.105 0.000 0.759 28 L CB -0.583 41.534 42.059 0.097 0.000 0.903 28 L HN 0.372 nan 8.230 nan 0.000 0.435 29 T N -0.370 114.254 114.554 0.117 0.000 2.720 29 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 29 T C 1.937 176.683 174.700 0.078 0.000 1.037 29 T CA 1.388 63.548 62.100 0.100 0.000 1.144 29 T CB -0.220 68.721 68.868 0.123 0.000 0.864 29 T HN 0.485 nan 8.240 nan 0.000 0.444 30 A N 0.795 123.668 122.820 0.089 0.000 1.972 30 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 30 A C 2.540 180.168 177.584 0.072 0.000 1.169 30 A CA 1.269 53.352 52.037 0.076 0.000 0.635 30 A CB -0.834 18.219 19.000 0.088 0.000 0.810 30 A HN 0.389 nan 8.150 nan 0.000 0.446 31 V N 0.236 120.199 119.914 0.082 0.000 2.358 31 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 31 V C 2.496 178.612 176.094 0.037 0.000 1.047 31 V CA 1.985 64.329 62.300 0.072 0.000 1.035 31 V CB -0.601 31.275 31.823 0.089 0.000 0.658 31 V HN 0.423 nan 8.190 nan 0.000 0.452 32 K N 0.075 120.499 120.400 0.040 0.000 2.032 32 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 32 K C 2.278 178.882 176.600 0.007 0.000 1.048 32 K CA 1.412 57.712 56.287 0.021 0.000 0.927 32 K CB -0.387 32.131 32.500 0.030 0.000 0.712 32 K HN 0.486 nan 8.250 nan 0.000 0.441 33 Q N -0.011 119.798 119.800 0.015 0.000 2.170 33 Q HA -0.053 4.287 4.340 -0.000 0.000 0.203 33 Q C 1.309 177.304 176.000 -0.008 0.000 0.976 33 Q CA 0.748 56.554 55.803 0.006 0.000 0.858 33 Q CB -0.861 27.886 28.738 0.015 0.000 0.907 33 Q HN 0.257 nan 8.270 nan 0.000 0.433 34 G N 0.914 109.708 108.800 -0.011 0.000 2.690 34 G HA2 0.211 4.171 3.960 -0.000 0.000 0.239 34 G HA3 0.211 4.171 3.960 -0.000 0.000 0.239 34 G C 0.047 174.898 174.900 -0.082 0.000 1.233 34 G CA -0.518 44.554 45.100 -0.046 0.000 0.847 34 G HN 0.056 nan 8.290 nan 0.000 0.588 35 V N 0.441 120.282 119.914 -0.121 0.000 2.872 35 V HA 0.058 4.178 4.120 -0.000 0.000 0.307 35 V C 1.294 177.301 176.094 -0.145 0.000 1.072 35 V CA 0.040 62.267 62.300 -0.122 0.000 1.148 35 V CB 0.862 32.603 31.823 -0.136 0.000 0.954 35 V HN 0.805 nan 8.190 nan 0.000 0.490 36 T N 3.883 118.378 114.554 -0.100 0.000 2.900 36 T HA 0.430 4.780 4.350 -0.000 0.000 0.307 36 T C 0.104 174.739 174.700 -0.109 0.000 1.065 36 T CA -0.002 62.043 62.100 -0.092 0.000 1.105 36 T CB 0.713 69.548 68.868 -0.056 0.000 0.979 36 T HN 1.070 nan 8.240 nan 0.000 0.544 37 S N 1.506 117.143 115.700 -0.105 0.000 2.535 37 S HA 0.716 5.186 4.470 -0.000 0.000 0.272 37 S C -1.346 173.208 174.600 -0.076 0.000 1.149 37 S CA -1.146 56.996 58.200 -0.096 0.000 0.888 37 S CB 1.028 64.139 63.200 -0.148 0.000 1.110 37 S HN 0.659 nan 8.310 nan 0.000 0.463 38 L N -0.982 120.210 121.223 -0.051 0.000 2.389 38 L HA 1.126 5.466 4.340 -0.000 0.000 0.249 38 L C -0.089 176.760 176.870 -0.035 0.000 1.083 38 L CA -0.700 54.103 54.840 -0.061 0.000 0.876 38 L CB 0.932 42.959 42.059 -0.054 0.000 1.489 38 L HN 1.155 nan 8.230 nan 0.000 0.412 39 G N -0.112 108.657 108.800 -0.050 0.000 2.706 39 G HA2 0.776 4.736 3.960 -0.000 0.000 0.297 39 G HA3 0.776 4.736 3.960 -0.000 0.000 0.297 39 G C -1.837 173.056 174.900 -0.013 0.000 1.403 39 G CA -0.571 44.523 45.100 -0.009 0.000 0.954 39 G HN 0.609 nan 8.290 nan 0.000 0.500 40 I N 0.409 120.998 120.570 0.031 0.000 2.571 40 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 40 I C -0.282 175.904 176.117 0.117 0.000 1.115 40 I CA -0.683 60.660 61.300 0.072 0.000 1.045 40 I CB 2.734 40.798 38.000 0.107 0.000 1.238 40 I HN 0.434 nan 8.210 nan 0.000 0.424 41 K N 5.108 125.615 120.400 0.178 0.000 2.234 41 K HA 0.844 5.164 4.320 -0.000 0.000 0.277 41 K C -0.417 176.354 176.600 0.285 0.000 1.038 41 K CA -0.250 56.153 56.287 0.193 0.000 0.888 41 K CB 1.257 33.867 32.500 0.183 0.000 1.091 41 K HN 0.784 nan 8.250 nan 0.000 0.467 42 A N 2.076 124.937 122.820 0.068 0.000 2.806 42 A HA 0.275 4.595 4.320 -0.000 0.000 0.254 42 A C 1.015 178.571 177.584 -0.046 0.000 1.437 42 A CA 0.032 52.065 52.037 -0.006 0.000 0.903 42 A CB 0.202 19.142 19.000 -0.099 0.000 1.609 42 A HN 0.854 nan 8.150 nan 0.000 0.505 43 T N -2.062 112.441 114.554 -0.085 0.000 3.067 43 T HA 0.002 4.351 4.350 -0.000 0.000 0.257 43 T C 0.472 175.127 174.700 -0.074 0.000 1.105 43 T CA 1.026 63.104 62.100 -0.036 0.000 1.104 43 T CB -0.301 68.549 68.868 -0.030 0.000 0.925 43 T HN 0.745 nan 8.240 nan 0.000 0.498 44 N N 0.567 119.118 118.700 -0.249 0.000 2.536 44 N HA 0.424 5.164 4.740 -0.000 0.000 0.286 44 N C 0.207 175.227 175.510 -0.817 0.000 1.577 44 N CA -0.087 52.767 53.050 -0.326 0.000 0.883 44 N CB 0.924 39.358 38.487 -0.089 0.000 1.390 44 N HN 0.574 nan 8.380 nan 0.000 0.491 45 G N -0.661 107.337 108.800 -1.336 0.000 2.313 45 G HA2 0.408 4.368 3.960 -0.000 0.000 0.296 45 G HA3 0.408 4.368 3.960 -0.000 0.000 0.296 45 G C -2.291 172.264 174.900 -0.576 0.000 1.356 45 G CA -0.440 44.007 45.100 -1.087 0.000 0.833 45 G HN 0.089 nan 8.290 nan 0.000 0.552 46 V N -0.923 118.860 119.914 -0.218 0.000 3.049 46 V HA 0.863 4.983 4.120 -0.000 0.000 0.309 46 V C -0.765 175.328 176.094 -0.002 0.000 1.148 46 V CA -0.771 61.514 62.300 -0.025 0.000 0.990 46 V CB 1.817 33.713 31.823 0.121 0.000 1.039 46 V HN 1.527 nan 8.190 nan 0.000 0.430 47 V N 4.996 124.921 119.914 0.019 0.000 2.841 47 V HA 0.775 4.895 4.120 -0.000 0.000 0.310 47 V C -1.290 174.821 176.094 0.030 0.000 1.090 47 V CA -0.479 61.825 62.300 0.007 0.000 0.930 47 V CB 1.926 33.744 31.823 -0.008 0.000 1.014 47 V HN 0.864 nan 8.190 nan 0.000 0.425 48 I N 4.012 124.599 120.570 0.028 0.000 2.582 48 I HA 1.039 5.209 4.170 -0.000 0.000 0.292 48 I C -0.527 175.603 176.117 0.022 0.000 1.066 48 I CA -0.693 60.632 61.300 0.041 0.000 1.053 48 I CB 1.897 39.950 38.000 0.088 0.000 1.241 48 I HN 0.894 nan 8.210 nan 0.000 0.421 49 A N 3.351 126.179 122.820 0.012 0.000 2.609 49 A HA 0.928 5.248 4.320 -0.000 0.000 0.291 49 A C -0.711 176.866 177.584 -0.012 0.000 1.096 49 A CA -0.455 51.583 52.037 0.002 0.000 0.684 49 A CB 2.144 21.147 19.000 0.004 0.000 1.282 49 A HN 0.904 nan 8.150 nan 0.000 0.412 50 T N -0.846 113.697 114.554 -0.019 0.000 2.665 50 T HA 0.528 4.878 4.350 -0.000 0.000 0.303 50 T C -1.787 172.900 174.700 -0.023 0.000 1.334 50 T CA -0.226 61.847 62.100 -0.045 0.000 1.011 50 T CB 1.472 70.277 68.868 -0.104 0.000 1.573 50 T HN 0.883 nan 8.240 nan 0.000 0.492 51 E N 1.271 121.452 120.200 -0.032 0.000 2.171 51 E HA 0.382 4.732 4.350 -0.000 0.000 0.271 51 E C -0.894 175.694 176.600 -0.019 0.000 0.916 51 E CA -0.626 55.772 56.400 -0.003 0.000 0.774 51 E CB 0.994 30.710 29.700 0.027 0.000 1.128 51 E HN 0.394 nan 8.360 nan 0.000 0.403 52 K N 4.167 124.562 120.400 -0.009 0.000 2.127 52 K HA 0.053 4.373 4.320 -0.000 0.000 0.261 52 K C -0.261 176.343 176.600 0.006 0.000 1.129 52 K CA -0.176 56.111 56.287 0.000 0.000 0.993 52 K CB 0.238 32.739 32.500 0.003 0.000 1.410 52 K HN 0.197 nan 8.250 nan 0.000 0.380 53 K N 2.232 122.634 120.400 0.003 0.000 2.243 53 K HA 0.014 4.334 4.320 -0.000 0.000 0.232 53 K C -0.115 176.494 176.600 0.014 0.000 1.237 53 K CA -0.016 56.276 56.287 0.007 0.000 1.161 53 K CB -0.235 32.263 32.500 -0.003 0.000 1.505 53 K HN 0.207 nan 8.250 nan 0.000 0.271 54 S N 1.648 117.357 115.700 0.016 0.000 2.642 54 S HA -0.068 4.402 4.470 -0.000 0.000 0.308 54 S C 0.274 174.885 174.600 0.018 0.000 1.255 54 S CA 0.120 58.331 58.200 0.018 0.000 1.057 54 S CB 0.241 63.451 63.200 0.016 0.000 0.785 54 S HN 0.593 nan 8.310 nan 0.000 0.500 55 S N 3.351 119.064 115.700 0.021 0.000 2.526 55 S HA 0.445 4.915 4.470 -0.000 0.000 0.247 55 S C -0.376 174.234 174.600 0.016 0.000 1.076 55 S CA -0.076 58.136 58.200 0.019 0.000 1.105 55 S CB -0.297 62.917 63.200 0.024 0.000 0.793 55 S HN 0.786 nan 8.310 nan 0.000 0.458 56 S N 1.549 117.257 115.700 0.014 0.000 2.915 56 S HA 0.079 4.549 4.470 -0.000 0.000 0.274 56 S C -2.778 171.829 174.600 0.012 0.000 0.746 56 S CA -0.740 57.468 58.200 0.012 0.000 0.796 56 S CB 0.475 63.682 63.200 0.012 0.000 1.004 56 S HN 0.058 nan 8.310 nan 0.000 0.549 57 P HA 0.095 nan 4.420 nan 0.000 0.230 57 P C 1.287 178.592 177.300 0.009 0.000 1.158 57 P CA 0.477 63.582 63.100 0.009 0.000 0.769 57 P CB 0.017 31.722 31.700 0.008 0.000 0.807 58 L N -1.178 120.051 121.223 0.010 0.000 2.446 58 L HA 0.168 4.508 4.340 -0.000 0.000 0.219 58 L C 1.392 178.268 176.870 0.011 0.000 1.116 58 L CA -0.101 54.745 54.840 0.009 0.000 0.844 58 L CB -0.422 41.642 42.059 0.009 0.000 0.970 58 L HN -0.102 nan 8.230 nan 0.000 0.457 59 A N 0.775 123.603 122.820 0.013 0.000 2.354 59 A HA 0.516 4.836 4.320 -0.000 0.000 0.269 59 A C 0.070 177.663 177.584 0.016 0.000 1.109 59 A CA -0.304 51.743 52.037 0.016 0.000 0.800 59 A CB 0.319 19.330 19.000 0.019 0.000 1.045 59 A HN 0.162 nan 8.150 nan 0.000 0.489 60 M N 3.557 123.167 119.600 0.017 0.000 2.152 60 M HA 0.127 4.607 4.480 -0.000 0.000 0.354 60 M C 1.192 177.505 176.300 0.021 0.000 1.173 60 M CA -0.177 55.133 55.300 0.017 0.000 1.110 60 M CB 0.956 33.566 32.600 0.016 0.000 1.366 60 M HN 0.921 nan 8.290 nan 0.000 0.415 61 S N 1.024 116.737 115.700 0.021 0.000 2.528 61 S HA -0.154 4.316 4.470 -0.000 0.000 0.244 61 S C 1.008 175.626 174.600 0.029 0.000 0.982 61 S CA 1.157 59.373 58.200 0.026 0.000 0.953 61 S CB -0.302 62.911 63.200 0.020 0.000 0.754 61 S HN 0.699 nan 8.310 nan 0.000 0.529 62 E N 2.052 122.266 120.200 0.025 0.000 2.112 62 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 62 E C 1.708 178.329 176.600 0.034 0.000 0.979 62 E CA 1.200 57.616 56.400 0.027 0.000 0.814 62 E CB -0.950 28.762 29.700 0.020 0.000 0.762 62 E HN 0.788 nan 8.360 nan 0.000 0.460 63 T N -0.372 114.201 114.554 0.032 0.000 3.953 63 T HA 0.334 4.684 4.350 -0.000 0.000 0.236 63 T C 0.110 174.836 174.700 0.044 0.000 0.861 63 T CA -0.045 62.075 62.100 0.034 0.000 0.909 63 T CB -0.772 68.112 68.868 0.027 0.000 1.240 63 T HN 0.005 nan 8.240 nan 0.000 0.683 64 L N -0.401 120.854 121.223 0.055 0.000 2.703 64 L HA 0.420 4.760 4.340 -0.000 0.000 0.257 64 L C -1.176 175.750 176.870 0.094 0.000 0.923 64 L CA -0.493 54.391 54.840 0.074 0.000 0.936 64 L CB 2.225 44.329 42.059 0.074 0.000 1.482 64 L HN 0.113 nan 8.230 nan 0.000 0.432 65 S N 1.545 117.320 115.700 0.126 0.000 2.552 65 S HA 0.422 4.892 4.470 -0.000 0.000 0.314 65 S C 0.264 175.009 174.600 0.241 0.000 1.099 65 S CA -0.648 57.648 58.200 0.160 0.000 1.070 65 S CB 1.816 65.109 63.200 0.156 0.000 0.998 65 S HN 0.598 nan 8.310 nan 0.000 0.474 66 K N 1.552 122.078 120.400 0.209 0.000 2.323 66 K HA 0.193 4.513 4.320 -0.000 0.000 0.197 66 K C -0.152 176.579 176.600 0.219 0.000 1.043 66 K CA 0.526 56.944 56.287 0.217 0.000 0.997 66 K CB 0.441 33.014 32.500 0.121 0.000 0.807 66 K HN 0.334 nan 8.250 nan 0.000 0.497 67 V N 2.102 122.157 119.914 0.235 0.000 2.328 67 V HA 0.197 4.317 4.120 -0.000 0.000 0.278 67 V C -0.487 175.809 176.094 0.337 0.000 1.021 67 V CA -0.515 61.953 62.300 0.280 0.000 0.838 67 V CB 1.332 33.280 31.823 0.207 0.000 0.999 67 V HN 0.051 nan 8.190 nan 0.000 0.447 68 S N 4.788 120.692 115.700 0.339 0.000 2.607 68 S HA 0.700 5.170 4.470 -0.000 0.000 0.303 68 S C -0.535 174.018 174.600 -0.077 0.000 1.086 68 S CA -0.604 57.692 58.200 0.160 0.000 0.995 68 S CB 2.145 65.388 63.200 0.072 0.000 1.084 68 S HN 0.671 nan 8.310 nan 0.000 0.507 69 L N 2.917 123.935 121.223 -0.342 0.000 2.292 69 L HA 0.446 4.786 4.340 -0.000 0.000 0.284 69 L C 0.018 176.648 176.870 -0.399 0.000 1.065 69 L CA -0.453 53.914 54.840 -0.788 0.000 0.806 69 L CB 0.289 41.812 42.059 -0.894 0.000 1.175 69 L HN 0.736 nan 8.230 nan 0.000 0.431 70 L N 3.233 124.245 121.223 -0.352 0.000 2.286 70 L HA 0.202 4.542 4.340 -0.000 0.000 0.203 70 L C 0.769 177.529 176.870 -0.183 0.000 1.068 70 L CA 0.757 55.478 54.840 -0.199 0.000 0.811 70 L CB 0.078 42.054 42.059 -0.138 0.000 0.989 70 L HN 0.795 nan 8.230 nan 0.000 0.467 71 T N -5.394 108.993 114.554 -0.279 0.000 2.816 71 T HA 0.316 4.666 4.350 -0.000 0.000 0.299 71 T C -2.453 171.979 174.700 -0.447 0.000 1.230 71 T CA -1.417 60.429 62.100 -0.424 0.000 1.007 71 T CB 1.638 70.260 68.868 -0.410 0.000 1.289 71 T HN -0.265 nan 8.240 nan 0.000 0.508 72 P HA 0.086 nan 4.420 nan 0.000 0.229 72 P C -0.046 177.197 177.300 -0.095 0.000 1.150 72 P CA 0.968 63.902 63.100 -0.276 0.000 0.765 72 P CB 0.017 31.563 31.700 -0.256 0.000 0.783 73 D N -0.751 119.585 120.400 -0.108 0.000 2.582 73 D HA 0.307 4.947 4.640 -0.000 0.000 0.246 73 D C 0.369 176.720 176.300 0.085 0.000 1.334 73 D CA 0.013 54.045 54.000 0.054 0.000 0.805 73 D CB 0.987 41.832 40.800 0.074 0.000 1.087 73 D HN 0.253 nan 8.370 nan 0.000 0.499 74 I N 0.514 121.085 120.570 0.002 0.000 2.610 74 I HA 0.467 4.637 4.170 -0.000 0.000 0.289 74 I C -0.022 176.069 176.117 -0.043 0.000 1.163 74 I CA -0.844 60.476 61.300 0.033 0.000 1.044 74 I CB 2.527 40.510 38.000 -0.029 0.000 1.251 74 I HN -0.164 nan 8.210 nan 0.000 0.424 75 G N 3.666 112.567 108.800 0.169 0.000 2.537 75 G HA2 0.898 4.858 3.960 -0.000 0.000 0.308 75 G HA3 0.898 4.858 3.960 -0.000 0.000 0.308 75 G C -1.463 173.567 174.900 0.217 0.000 1.237 75 G CA -0.567 44.660 45.100 0.213 0.000 0.968 75 G HN 0.766 nan 8.290 nan 0.000 0.481 76 A N -0.837 122.123 122.820 0.233 0.000 2.485 76 A HA 0.931 5.251 4.320 -0.000 0.000 0.292 76 A C -1.251 176.541 177.584 0.345 0.000 1.147 76 A CA -0.823 51.373 52.037 0.265 0.000 0.750 76 A CB 2.075 21.214 19.000 0.233 0.000 1.331 76 A HN 1.949 nan 8.150 nan 0.000 0.419 77 V N 0.042 120.144 119.914 0.313 0.000 3.225 77 V HA 0.725 4.845 4.120 -0.000 0.000 0.293 77 V C -1.906 174.264 176.094 0.128 0.000 1.405 77 V CA -0.383 62.022 62.300 0.175 0.000 1.038 77 V CB 2.248 34.132 31.823 0.102 0.000 1.123 77 V HN 1.804 nan 8.190 nan 0.000 0.447 78 Y N 1.442 121.542 120.300 -0.332 0.000 2.974 78 Y HA 0.935 5.485 4.550 -0.000 0.000 0.310 78 Y C -0.768 175.036 175.900 -0.161 0.000 1.526 78 Y CA -1.368 56.589 58.100 -0.239 0.000 1.087 78 Y CB 1.491 39.726 38.460 -0.375 0.000 1.404 78 Y HN 0.539 nan 8.280 nan 0.000 0.491 79 S N -0.107 115.391 115.700 -0.337 0.000 2.584 79 S HA 0.669 5.139 4.470 -0.000 0.000 0.280 79 S C -0.362 174.237 174.600 -0.003 0.000 1.162 79 S CA -0.196 57.796 58.200 -0.348 0.000 0.951 79 S CB 0.982 64.081 63.200 -0.169 0.000 1.108 79 S HN 1.780 nan 8.310 nan 0.000 0.464 80 G N 2.766 111.579 108.800 0.022 0.000 2.225 80 G HA2 0.050 4.010 3.960 -0.000 0.000 0.203 80 G HA3 0.050 4.010 3.960 -0.000 0.000 0.203 80 G C -1.409 173.657 174.900 0.277 0.000 1.335 80 G CA -0.903 44.300 45.100 0.173 0.000 1.183 80 G HN 0.620 nan 8.290 nan 0.000 0.488 81 M N 2.548 122.312 119.600 0.275 0.000 2.135 81 M HA 0.394 4.874 4.480 -0.000 0.000 0.345 81 M C 1.748 178.185 176.300 0.229 0.000 1.340 81 M CA 0.416 55.851 55.300 0.226 0.000 1.162 81 M CB 1.014 33.700 32.600 0.142 0.000 1.570 81 M HN 0.878 nan 8.290 nan 0.000 0.454 82 G N 4.105 113.060 108.800 0.257 0.000 2.599 82 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 82 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 82 G C -1.013 173.902 174.900 0.024 0.000 1.193 82 G CA 0.993 46.156 45.100 0.106 0.000 0.778 82 G HN 0.520 nan 8.290 nan 0.000 0.589 83 P HA -0.042 nan 4.420 nan 0.000 0.216 83 P C 1.148 178.479 177.300 0.051 0.000 1.150 83 P CA 1.501 64.625 63.100 0.040 0.000 0.843 83 P CB -0.011 31.709 31.700 0.033 0.000 0.787 84 D N -2.224 118.230 120.400 0.091 0.000 2.144 84 D HA -0.184 4.456 4.640 -0.000 0.000 0.199 84 D C 1.807 178.222 176.300 0.191 0.000 0.984 84 D CA 1.041 55.160 54.000 0.198 0.000 0.834 84 D CB -0.964 39.997 40.800 0.269 0.000 0.955 84 D HN 0.214 nan 8.370 nan 0.000 0.465 85 Y N 1.556 121.775 120.300 -0.135 0.000 2.145 85 Y HA -0.156 4.394 4.550 -0.000 0.000 0.286 85 Y C 2.415 178.192 175.900 -0.204 0.000 1.145 85 Y CA 1.647 59.563 58.100 -0.306 0.000 1.148 85 Y CB -0.167 37.739 38.460 -0.923 0.000 0.981 85 Y HN -0.213 nan 8.280 nan 0.000 0.507 86 R N 0.125 120.535 120.500 -0.150 0.000 2.097 86 R HA -0.197 4.143 4.340 -0.000 0.000 0.236 86 R C 2.364 178.558 176.300 -0.176 0.000 1.135 86 R CA 2.749 58.737 56.100 -0.185 0.000 0.934 86 R CB -0.825 29.448 30.300 -0.045 0.000 0.846 86 R HN 0.468 nan 8.270 nan 0.000 0.431 87 V N -1.022 118.855 119.914 -0.062 0.000 2.515 87 V HA -0.136 3.984 4.120 -0.000 0.000 0.250 87 V C 2.055 178.112 176.094 -0.063 0.000 1.058 87 V CA 1.566 63.852 62.300 -0.024 0.000 1.064 87 V CB -0.540 31.321 31.823 0.064 0.000 0.675 87 V HN 0.290 nan 8.190 nan 0.000 0.461 88 L N -0.260 120.894 121.223 -0.115 0.000 2.141 88 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 88 L C 2.650 179.350 176.870 -0.284 0.000 1.094 88 L CA 1.228 55.928 54.840 -0.233 0.000 0.763 88 L CB -0.355 41.507 42.059 -0.328 0.000 0.908 88 L HN 0.272 nan 8.230 nan 0.000 0.437 89 V N -0.484 119.191 119.914 -0.398 0.000 2.358 89 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 89 V C 2.079 178.042 176.094 -0.220 0.000 1.047 89 V CA 1.717 63.788 62.300 -0.382 0.000 1.035 89 V CB -0.446 31.059 31.823 -0.530 0.000 0.658 89 V HN 0.442 nan 8.190 nan 0.000 0.452 90 D N 0.244 120.538 120.400 -0.177 0.000 2.084 90 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 90 D C 2.230 178.476 176.300 -0.090 0.000 0.990 90 D CA 1.328 55.261 54.000 -0.113 0.000 0.826 90 D CB -0.167 40.583 40.800 -0.085 0.000 0.971 90 D HN 0.408 nan 8.370 nan 0.000 0.453 91 K N 0.650 120.997 120.400 -0.088 0.000 2.063 91 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 91 K C 2.400 178.955 176.600 -0.075 0.000 1.048 91 K CA 0.979 57.225 56.287 -0.068 0.000 0.928 91 K CB -0.051 32.409 32.500 -0.066 0.000 0.713 91 K HN -0.075 nan 8.250 nan 0.000 0.442 92 S N 0.621 116.255 115.700 -0.110 0.000 2.356 92 S HA -0.107 4.363 4.470 -0.000 0.000 0.223 92 S C 1.855 176.427 174.600 -0.047 0.000 1.032 92 S CA 1.182 59.322 58.200 -0.100 0.000 1.005 92 S CB -0.109 63.008 63.200 -0.139 0.000 0.867 92 S HN 0.263 nan 8.310 nan 0.000 0.449 93 R N 1.117 121.588 120.500 -0.048 0.000 2.081 93 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 93 R C 2.440 178.793 176.300 0.089 0.000 1.131 93 R CA 1.322 57.433 56.100 0.017 0.000 0.960 93 R CB -0.181 30.101 30.300 -0.030 0.000 0.856 93 R HN 0.298 nan 8.270 nan 0.000 0.436 94 K N 0.517 120.927 120.400 0.017 0.000 2.001 94 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 94 K C 2.004 178.654 176.600 0.082 0.000 1.048 94 K CA 1.320 57.621 56.287 0.023 0.000 0.932 94 K CB -0.260 32.230 32.500 -0.017 0.000 0.715 94 K HN 0.050 nan 8.250 nan 0.000 0.437 95 V N 1.233 121.173 119.914 0.044 0.000 2.568 95 V HA -0.220 3.900 4.120 -0.000 0.000 0.253 95 V C 2.084 178.228 176.094 0.083 0.000 1.072 95 V CA 2.063 64.390 62.300 0.045 0.000 1.084 95 V CB -0.423 31.400 31.823 -0.000 0.000 0.676 95 V HN 0.483 nan 8.190 nan 0.000 0.469 96 A N -1.520 121.362 122.820 0.104 0.000 1.969 96 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 96 A C 1.855 179.508 177.584 0.114 0.000 1.169 96 A CA 2.049 54.150 52.037 0.107 0.000 0.635 96 A CB -0.639 18.434 19.000 0.122 0.000 0.810 96 A HN 0.759 nan 8.150 nan 0.000 0.445 97 H N -0.557 118.554 119.070 0.068 0.000 2.284 97 H HA -0.025 4.531 4.556 -0.000 0.000 0.314 97 H C 2.718 178.058 175.328 0.021 0.000 1.058 97 H CA 2.316 58.385 56.048 0.035 0.000 1.394 97 H CB -0.667 29.106 29.762 0.019 0.000 1.431 97 H HN 0.549 nan 8.280 nan 0.000 0.537 98 T N -1.681 112.966 114.554 0.155 0.000 2.721 98 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 98 T C 1.712 176.436 174.700 0.040 0.000 1.038 98 T CA 1.816 63.956 62.100 0.067 0.000 1.145 98 T CB -0.482 68.411 68.868 0.043 0.000 0.858 98 T HN 0.130 nan 8.240 nan 0.000 0.459 99 S N -0.697 115.048 115.700 0.075 0.000 2.568 99 S HA 0.430 4.900 4.470 -0.000 0.000 0.232 99 S C 0.019 174.725 174.600 0.175 0.000 0.975 99 S CA -0.659 57.591 58.200 0.085 0.000 0.949 99 S CB 0.022 63.276 63.200 0.089 0.000 0.829 99 S HN 0.675 nan 8.310 nan 0.000 0.479 100 Y N 0.577 120.882 120.300 0.009 0.000 3.297 100 Y HA 0.270 4.820 4.550 -0.000 0.000 0.165 100 Y C 1.598 177.499 175.900 0.002 0.000 0.957 100 Y CA 0.055 58.203 58.100 0.079 0.000 1.825 100 Y CB -0.179 38.320 38.460 0.065 0.000 1.403 100 Y HN -0.067 nan 8.280 nan 0.000 0.297 101 K N 1.073 121.526 120.400 0.089 0.000 2.113 101 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 101 K C 0.996 177.505 176.600 -0.152 0.000 1.047 101 K CA 1.564 57.759 56.287 -0.154 0.000 0.928 101 K CB -0.135 32.029 32.500 -0.561 0.000 0.716 101 K HN 0.235 nan 8.250 nan 0.000 0.446 102 R N 0.501 120.936 120.500 -0.109 0.000 2.526 102 R HA -0.040 4.300 4.340 -0.000 0.000 0.223 102 R C 0.463 176.653 176.300 -0.183 0.000 1.250 102 R CA -0.053 55.984 56.100 -0.105 0.000 1.227 102 R CB -0.315 29.956 30.300 -0.049 0.000 1.109 102 R HN 0.303 nan 8.270 nan 0.000 0.499 103 Y N 0.498 120.625 120.300 -0.288 0.000 2.483 103 Y HA -0.293 4.257 4.550 -0.000 0.000 0.261 103 Y C 1.916 177.723 175.900 -0.154 0.000 1.215 103 Y CA 1.341 59.291 58.100 -0.251 0.000 1.540 103 Y CB -0.758 37.467 38.460 -0.393 0.000 0.966 103 Y HN 0.459 nan 8.280 nan 0.000 0.624 104 G N 0.261 109.032 108.800 -0.049 0.000 2.221 104 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.265 104 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.265 104 G C -0.190 174.683 174.900 -0.045 0.000 1.041 104 G CA 0.407 45.470 45.100 -0.062 0.000 0.807 104 G HN 0.613 nan 8.290 nan 0.000 0.502 105 E N -1.279 118.916 120.200 -0.008 0.000 2.392 105 E HA 0.558 4.908 4.350 -0.000 0.000 0.279 105 E C -0.956 175.688 176.600 0.073 0.000 0.964 105 E CA -1.401 55.019 56.400 0.033 0.000 0.777 105 E CB 1.049 30.839 29.700 0.151 0.000 1.249 105 E HN 0.107 nan 8.360 nan 0.000 0.449 106 Y N 1.615 121.965 120.300 0.083 0.000 2.397 106 Y HA 0.178 4.728 4.550 -0.000 0.000 0.335 106 Y C -1.601 174.193 175.900 -0.177 0.000 1.213 106 Y CA -1.237 56.850 58.100 -0.021 0.000 1.391 106 Y CB 0.259 38.677 38.460 -0.069 0.000 1.293 106 Y HN 0.360 nan 8.280 nan 0.000 0.557 107 P HA 0.054 nan 4.420 nan 0.000 0.270 107 P C -2.672 174.353 177.300 -0.458 0.000 1.223 107 P CA -1.222 61.277 63.100 -1.001 0.000 0.785 107 P CB 0.458 31.661 31.700 -0.829 0.000 0.923 108 P HA 0.092 nan 4.420 nan 0.000 0.286 108 P C 0.827 178.011 177.300 -0.194 0.000 1.261 108 P CA -0.141 62.828 63.100 -0.218 0.000 0.821 108 P CB 0.601 32.200 31.700 -0.167 0.000 1.013 109 T N 2.887 117.375 114.554 -0.111 0.000 2.527 109 T HA -0.299 4.051 4.350 -0.000 0.000 0.258 109 T C 1.671 176.214 174.700 -0.262 0.000 1.175 109 T CA 2.851 64.893 62.100 -0.097 0.000 1.168 109 T CB -0.943 67.969 68.868 0.073 0.000 0.860 109 T HN 0.633 nan 8.240 nan 0.000 0.429 110 K N 1.669 121.892 120.400 -0.296 0.000 2.059 110 K HA -0.156 4.164 4.320 -0.000 0.000 0.212 110 K C 2.359 178.741 176.600 -0.362 0.000 1.050 110 K CA 1.852 57.846 56.287 -0.488 0.000 0.927 110 K CB -0.845 31.546 32.500 -0.182 0.000 0.714 110 K HN 0.329 nan 8.250 nan 0.000 0.447 111 L N 0.455 121.528 121.223 -0.249 0.000 2.027 111 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 111 L C 2.685 179.410 176.870 -0.242 0.000 1.074 111 L CA 0.556 55.268 54.840 -0.213 0.000 0.745 111 L CB -0.555 41.390 42.059 -0.191 0.000 0.898 111 L HN 0.200 nan 8.230 nan 0.000 0.433 112 L N -0.222 120.846 121.223 -0.259 0.000 2.046 112 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 112 L C 2.366 179.080 176.870 -0.260 0.000 1.077 112 L CA 1.658 56.368 54.840 -0.218 0.000 0.747 112 L CB -0.510 41.440 42.059 -0.183 0.000 0.896 112 L HN -0.072 nan 8.230 nan 0.000 0.432 113 V N -1.007 118.699 119.914 -0.346 0.000 2.407 113 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 113 V C 2.778 178.487 176.094 -0.642 0.000 1.055 113 V CA 1.773 63.797 62.300 -0.460 0.000 1.049 113 V CB -0.802 30.662 31.823 -0.599 0.000 0.662 113 V HN 0.640 nan 8.190 nan 0.000 0.455 114 S N -0.867 114.471 115.700 -0.604 0.000 2.399 114 S HA -0.187 4.283 4.470 -0.000 0.000 0.231 114 S C 1.996 176.399 174.600 -0.329 0.000 1.022 114 S CA 1.302 59.171 58.200 -0.552 0.000 0.983 114 S CB -0.199 62.848 63.200 -0.255 0.000 0.803 114 S HN 0.621 nan 8.310 nan 0.000 0.480 115 E N 0.854 120.905 120.200 -0.247 0.000 2.047 115 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 115 E C 2.323 178.815 176.600 -0.180 0.000 0.987 115 E CA 1.209 57.513 56.400 -0.161 0.000 0.799 115 E CB -0.786 28.844 29.700 -0.117 0.000 0.752 115 E HN 0.454 nan 8.360 nan 0.000 0.449 116 V N 1.974 121.752 119.914 -0.226 0.000 2.332 116 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 116 V C 2.525 178.475 176.094 -0.241 0.000 1.055 116 V CA 1.926 64.086 62.300 -0.233 0.000 1.038 116 V CB -1.081 30.602 31.823 -0.234 0.000 0.651 116 V HN 0.237 nan 8.190 nan 0.000 0.450 117 A N -0.135 122.515 122.820 -0.283 0.000 1.908 117 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 117 A C 2.381 179.893 177.584 -0.121 0.000 1.181 117 A CA 2.331 54.236 52.037 -0.220 0.000 0.627 117 A CB -0.553 18.244 19.000 -0.340 0.000 0.818 117 A HN 0.541 nan 8.150 nan 0.000 0.445 118 K N -0.208 120.122 120.400 -0.117 0.000 2.097 118 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 118 K C 1.855 178.429 176.600 -0.043 0.000 1.049 118 K CA 1.505 57.759 56.287 -0.055 0.000 0.933 118 K CB -0.314 32.157 32.500 -0.049 0.000 0.717 118 K HN 0.537 nan 8.250 nan 0.000 0.442 119 I N 0.866 121.387 120.570 -0.083 0.000 2.099 119 I HA -0.346 3.824 4.170 -0.000 0.000 0.239 119 I C 2.536 178.640 176.117 -0.020 0.000 1.066 119 I CA 1.615 62.875 61.300 -0.066 0.000 1.324 119 I CB -0.509 37.395 38.000 -0.161 0.000 1.037 119 I HN 0.288 nan 8.210 nan 0.000 0.401 120 M N -0.046 119.484 119.600 -0.117 0.000 2.108 120 M HA -0.248 4.232 4.480 -0.000 0.000 0.261 120 M C 2.405 178.755 176.300 0.085 0.000 1.066 120 M CA 1.713 57.009 55.300 -0.008 0.000 1.107 120 M CB -0.587 31.957 32.600 -0.094 0.000 1.356 120 M HN 0.271 nan 8.290 nan 0.000 0.406 121 Q N 1.195 121.016 119.800 0.035 0.000 2.135 121 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 121 Q C 1.503 177.534 176.000 0.051 0.000 0.981 121 Q CA 1.879 57.708 55.803 0.043 0.000 0.856 121 Q CB -0.155 28.602 28.738 0.032 0.000 0.902 121 Q HN 0.622 nan 8.270 nan 0.000 0.425 122 E N -0.268 119.965 120.200 0.056 0.000 2.150 122 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 122 E C 1.628 178.269 176.600 0.069 0.000 0.985 122 E CA 0.778 57.212 56.400 0.055 0.000 0.814 122 E CB -0.083 29.648 29.700 0.052 0.000 0.752 122 E HN 0.405 nan 8.360 nan 0.000 0.466 123 A N 0.482 123.377 122.820 0.125 0.000 2.239 123 A HA -0.051 4.269 4.320 -0.000 0.000 0.209 123 A C 1.919 179.537 177.584 0.057 0.000 1.171 123 A CA 0.956 53.064 52.037 0.117 0.000 0.768 123 A CB -0.169 19.002 19.000 0.286 0.000 0.790 123 A HN 0.078 nan 8.150 nan 0.000 0.478 124 T N -1.841 112.742 114.554 0.047 0.000 3.001 124 T HA 0.134 4.484 4.350 -0.000 0.000 0.251 124 T C 1.575 176.258 174.700 -0.028 0.000 1.040 124 T CA 0.954 63.057 62.100 0.004 0.000 0.985 124 T CB 0.206 69.082 68.868 0.012 0.000 1.011 124 T HN 0.641 nan 8.240 nan 0.000 0.509 125 Q N -0.375 119.421 119.800 -0.007 0.000 2.167 125 Q HA 0.285 4.625 4.340 -0.000 0.000 0.251 125 Q C 0.192 176.194 176.000 0.002 0.000 0.768 125 Q CA -0.034 55.762 55.803 -0.013 0.000 0.944 125 Q CB 0.828 29.566 28.738 0.000 0.000 1.179 125 Q HN 0.212 nan 8.270 nan 0.000 0.478 126 S N 0.426 116.133 115.700 0.012 0.000 2.580 126 S HA 0.305 4.775 4.470 -0.000 0.000 0.266 126 S C 0.406 175.015 174.600 0.015 0.000 1.354 126 S CA 0.149 58.359 58.200 0.017 0.000 1.008 126 S CB 0.718 63.930 63.200 0.021 0.000 0.898 126 S HN 0.431 nan 8.310 nan 0.000 0.555 127 G N -0.465 108.350 108.800 0.024 0.000 2.483 127 G HA2 0.445 4.405 3.960 -0.000 0.000 0.248 127 G HA3 0.445 4.405 3.960 -0.000 0.000 0.248 127 G C 0.911 175.837 174.900 0.043 0.000 1.248 127 G CA -0.181 44.942 45.100 0.039 0.000 0.838 127 G HN 1.421 nan 8.290 nan 0.000 0.566 128 G N -1.028 107.815 108.800 0.072 0.000 2.390 128 G HA2 0.122 4.082 3.960 -0.000 0.000 0.299 128 G HA3 0.122 4.082 3.960 -0.000 0.000 0.299 128 G C 0.233 175.100 174.900 -0.056 0.000 1.002 128 G CA 1.026 46.154 45.100 0.046 0.000 0.979 128 G HN 2.001 nan 8.290 nan 0.000 0.513 129 V N -4.046 115.833 119.914 -0.058 0.000 3.159 129 V HA 0.970 5.090 4.120 -0.000 0.000 0.308 129 V C -0.105 175.933 176.094 -0.093 0.000 1.190 129 V CA -1.028 61.215 62.300 -0.095 0.000 1.037 129 V CB 1.843 33.613 31.823 -0.088 0.000 1.060 129 V HN 0.927 nan 8.190 nan 0.000 0.437 130 R N 0.773 121.199 120.500 -0.124 0.000 2.787 130 R HA 0.831 5.171 4.340 -0.000 0.000 0.271 130 R C -2.880 173.352 176.300 -0.113 0.000 0.993 130 R CA -1.793 54.249 56.100 -0.097 0.000 0.993 130 R CB 1.359 31.605 30.300 -0.090 0.000 1.155 130 R HN 0.504 nan 8.270 nan 0.000 0.486 131 P HA 0.047 nan 4.420 nan 0.000 0.274 131 P C -0.997 176.303 177.300 -0.001 0.000 1.260 131 P CA -0.180 62.933 63.100 0.021 0.000 0.793 131 P CB 0.287 32.020 31.700 0.054 0.000 1.048 132 F N -0.391 119.570 119.950 0.019 0.000 2.427 132 F HA 0.346 4.873 4.527 -0.000 0.000 0.352 132 F C 1.666 177.498 175.800 0.053 0.000 1.100 132 F CA 0.357 58.376 58.000 0.031 0.000 1.191 132 F CB 0.277 39.295 39.000 0.030 0.000 1.128 132 F HN 0.249 nan 8.300 nan 0.000 0.533 133 G N 3.053 111.980 108.800 0.212 0.000 3.574 133 G HA2 0.440 4.400 3.960 -0.000 0.000 0.262 133 G HA3 0.440 4.400 3.960 -0.000 0.000 0.262 133 G C -0.629 174.397 174.900 0.210 0.000 1.231 133 G CA 0.073 45.278 45.100 0.174 0.000 1.608 133 G HN 0.584 nan 8.290 nan 0.000 0.628 134 V N -3.964 116.095 119.914 0.242 0.000 3.206 134 V HA 0.911 5.031 4.120 -0.000 0.000 0.305 134 V C -0.694 175.522 176.094 0.204 0.000 1.257 134 V CA -1.021 61.431 62.300 0.253 0.000 1.057 134 V CB 1.895 33.910 31.823 0.320 0.000 1.075 134 V HN -0.002 nan 8.190 nan 0.000 0.443 135 S N 1.223 117.045 115.700 0.204 0.000 2.536 135 S HA 0.865 5.335 4.470 -0.000 0.000 0.287 135 S C -0.936 173.775 174.600 0.186 0.000 1.101 135 S CA -0.624 57.675 58.200 0.166 0.000 0.950 135 S CB 1.431 64.716 63.200 0.141 0.000 1.056 135 S HN 0.779 nan 8.310 nan 0.000 0.481 136 L N 2.674 123.999 121.223 0.170 0.000 2.342 136 L HA 0.641 4.981 4.340 -0.000 0.000 0.271 136 L C -1.023 175.952 176.870 0.174 0.000 1.008 136 L CA -0.771 54.184 54.840 0.192 0.000 0.818 136 L CB 1.305 43.475 42.059 0.184 0.000 1.296 136 L HN 0.368 nan 8.230 nan 0.000 0.427 137 L N 4.079 125.403 121.223 0.169 0.000 2.318 137 L HA 0.531 4.871 4.340 -0.000 0.000 0.277 137 L C -0.694 176.289 176.870 0.189 0.000 1.008 137 L CA -0.256 54.682 54.840 0.162 0.000 0.846 137 L CB 1.435 43.551 42.059 0.096 0.000 1.220 137 L HN 0.487 nan 8.230 nan 0.000 0.423 138 I N 2.997 123.697 120.570 0.217 0.000 2.354 138 I HA 0.595 4.765 4.170 -0.000 0.000 0.292 138 I C 0.200 176.468 176.117 0.251 0.000 0.989 138 I CA -0.295 61.129 61.300 0.206 0.000 1.188 138 I CB 1.873 39.962 38.000 0.148 0.000 1.342 138 I HN 0.576 nan 8.210 nan 0.000 0.457 139 A N 4.592 127.553 122.820 0.235 0.000 2.371 139 A HA 0.970 5.290 4.320 -0.000 0.000 0.311 139 A C -0.240 177.503 177.584 0.264 0.000 1.068 139 A CA -0.405 51.787 52.037 0.258 0.000 0.744 139 A CB 1.680 20.818 19.000 0.229 0.000 1.239 139 A HN 0.866 nan 8.150 nan 0.000 0.435 140 G N 0.297 109.270 108.800 0.287 0.000 2.606 140 G HA2 0.586 4.546 3.960 -0.000 0.000 0.300 140 G HA3 0.586 4.546 3.960 -0.000 0.000 0.300 140 G C -1.772 173.304 174.900 0.293 0.000 1.360 140 G CA -0.373 44.885 45.100 0.263 0.000 0.783 140 G HN 1.211 nan 8.290 nan 0.000 0.484 141 H N 0.134 119.238 119.070 0.056 0.000 2.954 141 H HA 0.583 5.139 4.556 -0.000 0.000 0.361 141 H C -1.882 173.377 175.328 -0.115 0.000 1.122 141 H CA -0.289 55.679 56.048 -0.134 0.000 1.217 141 H CB 2.465 31.972 29.762 -0.426 0.000 1.776 141 H HN 0.759 nan 8.280 nan 0.000 0.533 142 D N 1.842 121.785 120.400 -0.762 0.000 2.756 142 D HA 0.109 4.749 4.640 -0.000 0.000 0.226 142 D C 0.829 176.774 176.300 -0.592 0.000 1.186 142 D CA -0.811 52.913 54.000 -0.460 0.000 0.845 142 D CB 1.824 42.526 40.800 -0.163 0.000 1.610 142 D HN 0.546 nan 8.370 nan 0.000 0.465 143 E N 0.520 120.556 120.200 -0.274 0.000 2.136 143 E HA -0.251 4.099 4.350 -0.000 0.000 0.202 143 E C 0.438 176.817 176.600 -0.368 0.000 1.019 143 E CA 1.464 57.701 56.400 -0.272 0.000 0.819 143 E CB -0.068 29.514 29.700 -0.198 0.000 0.739 143 E HN 0.598 nan 8.360 nan 0.000 0.458 144 F N -0.443 119.422 119.950 -0.141 0.000 2.727 144 F HA 0.203 4.730 4.527 -0.000 0.000 0.302 144 F C 1.487 177.232 175.800 -0.091 0.000 1.097 144 F CA 0.059 58.004 58.000 -0.091 0.000 1.330 144 F CB 0.449 39.412 39.000 -0.061 0.000 1.084 144 F HN 0.002 nan 8.300 nan 0.000 0.578 145 N N -0.869 117.821 118.700 -0.017 0.000 2.145 145 N HA 0.224 4.964 4.740 -0.000 0.000 0.219 145 N C 1.265 176.733 175.510 -0.070 0.000 1.266 145 N CA 0.895 53.938 53.050 -0.012 0.000 0.902 145 N CB 1.234 39.732 38.487 0.019 0.000 1.078 145 N HN 0.292 nan 8.380 nan 0.000 0.513 146 G N 1.508 110.159 108.800 -0.248 0.000 2.509 146 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.259 146 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.259 146 G C -0.452 174.280 174.900 -0.280 0.000 1.169 146 G CA -0.165 44.786 45.100 -0.249 0.000 0.953 146 G HN 0.138 nan 8.290 nan 0.000 0.563 147 F N -0.346 119.717 119.950 0.188 0.000 2.403 147 F HA 0.874 5.401 4.527 -0.000 0.000 0.326 147 F C 0.509 176.398 175.800 0.149 0.000 1.099 147 F CA -0.307 57.817 58.000 0.206 0.000 1.036 147 F CB 1.615 40.735 39.000 0.201 0.000 1.336 147 F HN 0.675 nan 8.300 nan 0.000 0.497 148 L N 1.019 122.283 121.223 0.068 0.000 2.705 148 L HA 0.451 4.791 4.340 -0.000 0.000 0.260 148 L C -2.253 174.628 176.870 0.018 0.000 0.921 148 L CA -0.610 54.313 54.840 0.138 0.000 0.948 148 L CB 0.905 43.041 42.059 0.129 0.000 1.427 148 L HN 0.530 nan 8.230 nan 0.000 0.432 149 Y N 2.373 122.822 120.300 0.249 0.000 2.570 149 Y HA 0.705 5.255 4.550 -0.000 0.000 0.345 149 Y C -0.372 175.723 175.900 0.325 0.000 1.014 149 Y CA -0.477 57.806 58.100 0.305 0.000 1.063 149 Y CB 2.179 40.772 38.460 0.222 0.000 1.272 149 Y HN 0.633 nan 8.280 nan 0.000 0.477 150 Q N 1.726 121.874 119.800 0.579 0.000 2.337 150 Q HA 0.693 5.033 4.340 -0.000 0.000 0.270 150 Q C -2.137 174.032 176.000 0.281 0.000 1.043 150 Q CA -0.789 55.282 55.803 0.446 0.000 0.794 150 Q CB 2.082 31.197 28.738 0.628 0.000 1.281 150 Q HN 0.607 nan 8.270 nan 0.000 0.446 151 V N 3.671 123.692 119.914 0.178 0.000 2.444 151 V HA 0.349 4.469 4.120 -0.000 0.000 0.294 151 V C -0.628 175.519 176.094 0.088 0.000 1.022 151 V CA -0.825 61.517 62.300 0.070 0.000 0.850 151 V CB 1.757 33.579 31.823 -0.001 0.000 0.992 151 V HN 0.784 nan 8.190 nan 0.000 0.426 152 D N 5.299 125.741 120.400 0.069 0.000 2.332 152 D HA 0.391 5.031 4.640 -0.000 0.000 0.252 152 D C -1.684 174.671 176.300 0.092 0.000 1.050 152 D CA -1.955 52.116 54.000 0.119 0.000 0.970 152 D CB 1.847 42.750 40.800 0.172 0.000 1.141 152 D HN 0.176 nan 8.370 nan 0.000 0.485 153 P HA -0.152 nan 4.420 nan 0.000 0.218 153 P C 1.182 178.541 177.300 0.098 0.000 1.146 153 P CA 1.385 64.559 63.100 0.124 0.000 0.813 153 P CB 0.172 31.953 31.700 0.136 0.000 0.778 154 S N -1.902 113.849 115.700 0.084 0.000 2.419 154 S HA 0.019 4.489 4.470 -0.000 0.000 0.233 154 S C 1.790 176.425 174.600 0.058 0.000 1.016 154 S CA 1.167 59.407 58.200 0.066 0.000 0.974 154 S CB -1.318 61.928 63.200 0.077 0.000 0.786 154 S HN 0.294 nan 8.310 nan 0.000 0.492 155 G N -0.014 108.818 108.800 0.053 0.000 2.168 155 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.197 155 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.197 155 G C 0.093 175.036 174.900 0.071 0.000 0.997 155 G CA 0.010 45.134 45.100 0.040 0.000 0.658 155 G HN 0.624 nan 8.290 nan 0.000 0.513 156 S N -0.255 115.464 115.700 0.032 0.000 2.652 156 S HA 0.805 5.275 4.470 -0.000 0.000 0.270 156 S C -0.301 174.170 174.600 -0.216 0.000 1.243 156 S CA 0.336 58.497 58.200 -0.066 0.000 0.999 156 S CB 0.905 64.051 63.200 -0.089 0.000 0.973 156 S HN 1.179 nan 8.310 nan 0.000 0.544 157 Y N -0.969 118.904 120.300 -0.711 0.000 2.592 157 Y HA 0.773 5.323 4.550 -0.000 0.000 0.334 157 Y C -1.685 173.740 175.900 -0.793 0.000 1.136 157 Y CA -1.731 55.887 58.100 -0.804 0.000 1.042 157 Y CB 0.791 39.100 38.460 -0.252 0.000 1.325 157 Y HN 0.512 nan 8.280 nan 0.000 0.457 158 F N -0.243 119.846 119.950 0.232 0.000 2.654 158 F HA 0.795 5.322 4.527 -0.000 0.000 0.308 158 F C -3.129 172.622 175.800 -0.082 0.000 1.108 158 F CA -2.964 55.015 58.000 -0.034 0.000 0.957 158 F CB 1.410 40.264 39.000 -0.243 0.000 1.309 158 F HN 0.287 nan 8.300 nan 0.000 0.446 159 P HA 0.348 nan 4.420 nan 0.000 0.281 159 P C -1.709 175.293 177.300 -0.496 0.000 1.249 159 P CA -0.146 62.656 63.100 -0.498 0.000 0.810 159 P CB 1.445 32.818 31.700 -0.544 0.000 1.008 160 W N 0.904 122.071 121.300 -0.223 0.000 3.033 160 W HA 0.404 5.064 4.660 -0.000 0.000 0.336 160 W C 1.276 177.633 176.519 -0.271 0.000 1.173 160 W CA -0.495 56.726 57.345 -0.207 0.000 1.185 160 W CB 2.004 31.378 29.460 -0.143 0.000 1.425 160 W HN 0.262 nan 8.180 nan 0.000 0.536 161 K N 1.491 121.801 120.400 -0.150 0.000 2.186 161 K HA 0.438 4.758 4.320 -0.000 0.000 0.202 161 K C 0.397 176.703 176.600 -0.490 0.000 1.052 161 K CA 0.854 56.831 56.287 -0.517 0.000 0.965 161 K CB 0.373 32.066 32.500 -1.344 0.000 0.746 161 K HN 0.351 nan 8.250 nan 0.000 0.457 162 A N 0.158 122.786 122.820 -0.320 0.000 2.583 162 A HA 0.553 4.873 4.320 -0.000 0.000 0.292 162 A C -0.991 176.446 177.584 -0.245 0.000 1.045 162 A CA -0.535 51.362 52.037 -0.234 0.000 0.672 162 A CB 1.827 20.648 19.000 -0.298 0.000 1.283 162 A HN -0.058 nan 8.150 nan 0.000 0.419 163 T N -1.145 113.213 114.554 -0.327 0.000 2.717 163 T HA 0.781 5.131 4.350 -0.000 0.000 0.315 163 T C -1.531 172.942 174.700 -0.378 0.000 1.746 163 T CA 0.555 62.307 62.100 -0.579 0.000 1.001 163 T CB 1.064 69.113 68.868 -1.366 0.000 1.673 163 T HN 2.558 nan 8.240 nan 0.000 0.498 164 A N 1.541 124.141 122.820 -0.367 0.000 2.556 164 A HA 0.969 5.288 4.320 -0.000 0.000 0.294 164 A C -1.191 176.271 177.584 -0.203 0.000 1.091 164 A CA -0.733 51.174 52.037 -0.216 0.000 0.704 164 A CB 1.156 20.074 19.000 -0.137 0.000 1.300 164 A HN 1.352 nan 8.150 nan 0.000 0.406 165 I N -2.359 118.132 120.570 -0.132 0.000 3.102 165 I HA 0.933 5.103 4.170 -0.000 0.000 0.310 165 I C 0.312 176.382 176.117 -0.078 0.000 1.246 165 I CA -0.392 60.853 61.300 -0.092 0.000 0.979 165 I CB 1.918 39.884 38.000 -0.058 0.000 1.267 165 I HN 2.081 nan 8.210 nan 0.000 0.451 166 G N 2.240 111.007 108.800 -0.055 0.000 2.548 166 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.208 166 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.208 166 G C 0.067 174.940 174.900 -0.045 0.000 1.308 166 G CA 0.095 45.160 45.100 -0.058 0.000 0.924 166 G HN 0.982 nan 8.290 nan 0.000 0.540 167 K N -0.092 120.281 120.400 -0.046 0.000 1.977 167 K HA -0.147 4.173 4.320 -0.000 0.000 0.231 167 K C 2.270 178.849 176.600 -0.035 0.000 1.040 167 K CA 2.163 58.429 56.287 -0.036 0.000 1.029 167 K CB -0.783 31.695 32.500 -0.037 0.000 0.737 167 K HN 0.982 nan 8.250 nan 0.000 0.446 168 G N 0.240 109.016 108.800 -0.040 0.000 3.474 168 G HA2 0.011 3.971 3.960 -0.000 0.000 0.269 168 G HA3 0.011 3.971 3.960 -0.000 0.000 0.269 168 G C 1.012 175.888 174.900 -0.039 0.000 1.339 168 G CA 0.370 45.447 45.100 -0.038 0.000 1.258 168 G HN 0.385 nan 8.290 nan 0.000 0.560 169 S N -0.327 115.345 115.700 -0.046 0.000 2.356 169 S HA -0.187 4.283 4.470 -0.000 0.000 0.223 169 S C 2.278 176.846 174.600 -0.054 0.000 1.032 169 S CA 1.343 59.506 58.200 -0.061 0.000 1.005 169 S CB -0.508 62.649 63.200 -0.072 0.000 0.867 169 S HN 0.115 nan 8.310 nan 0.000 0.449 170 V N 3.231 123.121 119.914 -0.039 0.000 2.252 170 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 170 V C 3.195 179.280 176.094 -0.016 0.000 1.056 170 V CA 1.997 64.281 62.300 -0.027 0.000 1.022 170 V CB -1.753 30.059 31.823 -0.018 0.000 0.641 170 V HN 0.701 nan 8.190 nan 0.000 0.445 171 A N 0.022 122.833 122.820 -0.015 0.000 1.865 171 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 171 A C 2.463 180.066 177.584 0.031 0.000 1.191 171 A CA 2.523 54.557 52.037 -0.006 0.000 0.623 171 A CB -1.074 17.907 19.000 -0.031 0.000 0.826 171 A HN 0.636 nan 8.150 nan 0.000 0.444 172 A N -0.379 122.455 122.820 0.023 0.000 1.917 172 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 172 A C 2.140 179.753 177.584 0.049 0.000 1.182 172 A CA 1.996 54.071 52.037 0.063 0.000 0.633 172 A CB -0.512 18.495 19.000 0.012 0.000 0.819 172 A HN 0.554 nan 8.150 nan 0.000 0.448 173 K N -1.081 119.308 120.400 -0.019 0.000 2.009 173 K HA -0.133 4.187 4.320 -0.000 0.000 0.210 173 K C 2.205 178.807 176.600 0.003 0.000 1.049 173 K CA 1.879 58.132 56.287 -0.057 0.000 0.929 173 K CB -0.628 31.814 32.500 -0.096 0.000 0.714 173 K HN 0.510 nan 8.250 nan 0.000 0.440 174 T N 1.452 116.029 114.554 0.037 0.000 2.635 174 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 174 T C 1.507 176.291 174.700 0.140 0.000 1.040 174 T CA 1.516 63.658 62.100 0.070 0.000 1.156 174 T CB -0.420 68.486 68.868 0.063 0.000 0.863 174 T HN 0.172 nan 8.240 nan 0.000 0.430 175 F N 1.630 121.570 119.950 -0.017 0.000 2.161 175 F HA -0.019 4.508 4.527 -0.000 0.000 0.300 175 F C 1.915 177.722 175.800 0.013 0.000 1.089 175 F CA 0.810 58.805 58.000 -0.009 0.000 1.282 175 F CB -0.737 38.247 39.000 -0.026 0.000 1.010 175 F HN 0.103 nan 8.300 nan 0.000 0.485 176 L N -0.148 121.022 121.223 -0.087 0.000 2.027 176 L HA -0.184 4.156 4.340 -0.000 0.000 0.206 176 L C 2.370 179.220 176.870 -0.034 0.000 1.074 176 L CA 1.527 56.273 54.840 -0.155 0.000 0.745 176 L CB -0.793 41.210 42.059 -0.094 0.000 0.898 176 L HN 0.092 nan 8.230 nan 0.000 0.433 177 E N 0.212 120.418 120.200 0.009 0.000 2.219 177 E HA -0.262 4.088 4.350 -0.000 0.000 0.198 177 E C 2.087 178.734 176.600 0.079 0.000 0.998 177 E CA 1.161 57.596 56.400 0.058 0.000 0.818 177 E CB -0.032 29.697 29.700 0.048 0.000 0.741 177 E HN 0.475 nan 8.360 nan 0.000 0.477 178 K N 0.214 120.639 120.400 0.041 0.000 2.044 178 K HA -0.003 4.317 4.320 -0.000 0.000 0.204 178 K C 2.135 178.735 176.600 0.001 0.000 1.049 178 K CA 0.651 56.962 56.287 0.041 0.000 0.945 178 K CB 0.131 32.682 32.500 0.086 0.000 0.724 178 K HN -0.035 nan 8.250 nan 0.000 0.440 179 R N -0.221 120.218 120.500 -0.103 0.000 2.153 179 R HA -0.029 4.311 4.340 -0.000 0.000 0.218 179 R C 0.659 176.935 176.300 -0.040 0.000 1.072 179 R CA 0.255 56.279 56.100 -0.128 0.000 0.990 179 R CB -0.501 29.595 30.300 -0.339 0.000 0.889 179 R HN 0.199 nan 8.270 nan 0.000 0.452 180 W N 3.644 124.870 121.300 -0.124 0.000 2.190 180 W HA 0.056 4.716 4.660 -0.000 0.000 0.330 180 W C 0.114 176.606 176.519 -0.044 0.000 1.299 180 W CA 0.287 57.586 57.345 -0.077 0.000 1.215 180 W CB 0.494 29.919 29.460 -0.058 0.000 1.147 180 W HN 0.199 nan 8.180 nan 0.000 0.563 181 N N 1.450 119.496 118.700 -1.090 0.000 2.825 181 N HA 0.201 4.941 4.740 -0.000 0.000 0.253 181 N C -1.025 173.463 175.510 -1.703 0.000 1.426 181 N CA -0.736 51.727 53.050 -0.978 0.000 0.851 181 N CB 1.127 39.342 38.487 -0.453 0.000 1.470 181 N HN 0.291 nan 8.380 nan 0.000 0.517 182 D N -1.264 118.578 120.400 -0.929 0.000 2.690 182 D HA 0.125 4.765 4.640 -0.000 0.000 0.236 182 D C -0.395 175.713 176.300 -0.320 0.000 1.218 182 D CA 0.029 53.687 54.000 -0.570 0.000 0.829 182 D CB -0.242 40.488 40.800 -0.117 0.000 1.009 182 D HN 0.740 nan 8.370 nan 0.000 0.482 183 E N -0.318 119.659 120.200 -0.373 0.000 2.789 183 E HA 0.178 4.528 4.350 -0.000 0.000 0.217 183 E C 0.093 176.564 176.600 -0.215 0.000 0.970 183 E CA -0.340 55.929 56.400 -0.219 0.000 1.201 183 E CB 0.976 30.575 29.700 -0.168 0.000 1.069 183 E HN 0.245 nan 8.360 nan 0.000 0.499 184 L N 2.126 123.170 121.223 -0.297 0.000 2.453 184 L HA 0.108 4.448 4.340 -0.000 0.000 0.272 184 L C 0.800 177.582 176.870 -0.146 0.000 1.182 184 L CA 0.372 55.077 54.840 -0.226 0.000 0.858 184 L CB 0.365 42.258 42.059 -0.277 0.000 1.120 184 L HN 0.111 nan 8.230 nan 0.000 0.474 185 E N 1.924 122.057 120.200 -0.112 0.000 2.283 185 E HA 0.048 4.398 4.350 -0.000 0.000 0.267 185 E C 0.581 177.126 176.600 -0.090 0.000 1.045 185 E CA -0.620 55.724 56.400 -0.093 0.000 0.884 185 E CB 1.608 31.262 29.700 -0.075 0.000 1.106 185 E HN 0.468 nan 8.360 nan 0.000 0.408 186 L N 3.255 124.416 121.223 -0.103 0.000 1.997 186 L HA -0.224 4.116 4.340 -0.000 0.000 0.216 186 L C 1.967 178.803 176.870 -0.058 0.000 1.074 186 L CA 1.979 56.759 54.840 -0.100 0.000 0.763 186 L CB -0.481 41.505 42.059 -0.123 0.000 0.890 186 L HN 0.568 nan 8.230 nan 0.000 0.434 187 E N -0.006 120.164 120.200 -0.049 0.000 2.070 187 E HA -0.243 4.107 4.350 -0.000 0.000 0.197 187 E C 1.927 178.529 176.600 0.003 0.000 1.004 187 E CA 1.584 57.968 56.400 -0.026 0.000 0.805 187 E CB -0.452 29.225 29.700 -0.038 0.000 0.744 187 E HN 0.610 nan 8.360 nan 0.000 0.451 188 D N 0.339 120.730 120.400 -0.015 0.000 2.104 188 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 188 D C 1.830 178.155 176.300 0.043 0.000 0.994 188 D CA 1.687 55.693 54.000 0.010 0.000 0.830 188 D CB -0.442 40.333 40.800 -0.043 0.000 0.959 188 D HN 0.209 nan 8.370 nan 0.000 0.452 189 A N 0.604 123.428 122.820 0.006 0.000 1.933 189 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 189 A C 2.398 180.002 177.584 0.032 0.000 1.175 189 A CA 0.908 52.959 52.037 0.022 0.000 0.628 189 A CB -0.706 18.308 19.000 0.022 0.000 0.814 189 A HN 0.219 nan 8.150 nan 0.000 0.444 190 I N -1.434 119.156 120.570 0.032 0.000 2.226 190 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 190 I C 2.525 178.687 176.117 0.075 0.000 1.100 190 I CA 1.831 63.153 61.300 0.036 0.000 1.374 190 I CB -0.565 37.448 38.000 0.022 0.000 1.057 190 I HN 0.522 nan 8.210 nan 0.000 0.413 191 H N 1.617 120.689 119.070 0.003 0.000 2.267 191 H HA -0.171 4.385 4.556 -0.000 0.000 0.297 191 H C 2.155 177.508 175.328 0.041 0.000 1.080 191 H CA 1.966 58.028 56.048 0.023 0.000 1.278 191 H CB -0.039 29.728 29.762 0.008 0.000 1.365 191 H HN 0.055 nan 8.280 nan 0.000 0.489 192 I N 0.910 121.464 120.570 -0.026 0.000 2.194 192 I HA -0.277 3.893 4.170 -0.000 0.000 0.246 192 I C 2.704 178.785 176.117 -0.060 0.000 1.093 192 I CA 1.398 62.639 61.300 -0.099 0.000 1.355 192 I CB -1.877 36.076 38.000 -0.078 0.000 1.046 192 I HN 0.448 nan 8.210 nan 0.000 0.413 193 A N 1.237 124.051 122.820 -0.010 0.000 1.865 193 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 193 A C 2.435 180.059 177.584 0.065 0.000 1.191 193 A CA 1.483 53.533 52.037 0.023 0.000 0.623 193 A CB -0.982 18.032 19.000 0.024 0.000 0.826 193 A HN 0.407 nan 8.150 nan 0.000 0.444 194 L N -0.657 120.604 121.223 0.064 0.000 2.079 194 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 194 L C 2.628 179.612 176.870 0.189 0.000 1.081 194 L CA 1.065 56.006 54.840 0.168 0.000 0.752 194 L CB -0.591 41.538 42.059 0.118 0.000 0.896 194 L HN 0.410 nan 8.230 nan 0.000 0.433 195 L N -0.895 120.349 121.223 0.035 0.000 1.961 195 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 195 L C 2.665 179.636 176.870 0.169 0.000 1.072 195 L CA 1.859 56.740 54.840 0.067 0.000 0.749 195 L CB -1.041 41.080 42.059 0.104 0.000 0.889 195 L HN 0.240 nan 8.230 nan 0.000 0.432 196 T N 0.422 115.157 114.554 0.301 0.000 2.685 196 T HA -0.261 4.089 4.350 -0.000 0.000 0.268 196 T C 1.812 176.581 174.700 0.115 0.000 1.034 196 T CA 1.610 63.909 62.100 0.332 0.000 1.149 196 T CB -0.378 68.612 68.868 0.202 0.000 0.860 196 T HN 0.076 nan 8.240 nan 0.000 0.449 197 L N 1.241 122.526 121.223 0.104 0.000 2.093 197 L HA 0.049 4.389 4.340 -0.000 0.000 0.208 197 L C 2.416 179.233 176.870 -0.088 0.000 1.085 197 L CA 1.712 56.615 54.840 0.106 0.000 0.755 197 L CB -0.587 41.642 42.059 0.284 0.000 0.904 197 L HN 0.135 nan 8.230 nan 0.000 0.435 198 K N -0.723 119.454 120.400 -0.370 0.000 2.113 198 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 198 K C 1.815 178.122 176.600 -0.489 0.000 1.047 198 K CA 1.616 57.349 56.287 -0.923 0.000 0.928 198 K CB 0.055 32.097 32.500 -0.764 0.000 0.716 198 K HN 0.337 nan 8.250 nan 0.000 0.446 199 E N 0.794 120.820 120.200 -0.290 0.000 2.051 199 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 199 E C 1.125 177.627 176.600 -0.163 0.000 0.991 199 E CA 0.627 56.893 56.400 -0.222 0.000 0.799 199 E CB -0.438 29.140 29.700 -0.204 0.000 0.748 199 E HN 0.175 nan 8.360 nan 0.000 0.449 203 E N 2.765 122.948 120.200 -0.028 0.000 2.012 203 E HA 0.189 4.539 4.350 -0.000 0.000 0.192 203 E C 1.773 178.366 176.600 -0.012 0.000 0.977 203 E CA 1.401 57.784 56.400 -0.029 0.000 0.832 203 E CB -0.206 29.483 29.700 -0.018 0.000 0.790 203 E HN 0.845 nan 8.360 nan 0.000 0.466 204 G N 1.117 109.924 108.800 0.012 0.000 2.792 204 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.147 204 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.147 204 G C 0.167 175.100 174.900 0.055 0.000 1.838 204 G CA -0.301 44.814 45.100 0.025 0.000 0.980 204 G HN 0.032 nan 8.290 nan 0.000 0.436 205 E N -0.455 119.786 120.200 0.069 0.000 2.390 205 E HA 0.298 4.648 4.350 -0.000 0.000 0.261 205 E C -1.449 175.267 176.600 0.193 0.000 1.076 205 E CA -0.126 56.333 56.400 0.098 0.000 0.905 205 E CB 1.497 31.232 29.700 0.058 0.000 0.984 205 E HN 0.159 nan 8.360 nan 0.000 0.427 206 F N 3.771 123.715 119.950 -0.010 0.000 2.949 206 F HA 0.203 4.730 4.527 -0.000 0.000 0.376 206 F C -0.987 174.810 175.800 -0.007 0.000 1.205 206 F CA -0.609 57.384 58.000 -0.011 0.000 1.155 206 F CB 0.248 39.239 39.000 -0.014 0.000 1.495 206 F HN 0.417 nan 8.300 nan 0.000 0.551 207 N N 0.701 119.270 118.700 -0.219 0.000 2.972 207 N HA 0.438 5.178 4.740 -0.000 0.000 0.262 207 N C 0.689 176.062 175.510 -0.228 0.000 1.478 207 N CA -0.593 52.337 53.050 -0.200 0.000 0.841 207 N CB 0.598 39.042 38.487 -0.071 0.000 1.512 207 N HN 0.211 nan 8.380 nan 0.000 0.548 208 G N -1.444 107.261 108.800 -0.158 0.000 2.564 208 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 208 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 208 G C -0.199 174.645 174.900 -0.092 0.000 1.124 208 G CA 0.641 45.665 45.100 -0.128 0.000 0.764 208 G HN 0.664 nan 8.290 nan 0.000 0.550 209 D N 0.486 120.839 120.400 -0.078 0.000 2.587 209 D HA 0.193 4.833 4.640 -0.000 0.000 0.233 209 D C 0.753 177.028 176.300 -0.043 0.000 1.213 209 D CA -0.502 53.471 54.000 -0.046 0.000 0.827 209 D CB 0.373 41.156 40.800 -0.028 0.000 1.006 209 D HN 0.226 nan 8.370 nan 0.000 0.490 210 I N 1.522 122.012 120.570 -0.133 0.000 2.748 210 I HA -0.338 3.832 4.170 -0.000 0.000 0.137 210 I C 0.721 176.782 176.117 -0.093 0.000 0.885 210 I CA 1.255 62.467 61.300 -0.147 0.000 2.768 210 I CB 0.134 37.944 38.000 -0.317 0.000 0.569 210 I HN 0.083 nan 8.210 nan 0.000 0.352 211 E N 7.108 127.276 120.200 -0.053 0.000 2.155 211 E HA 0.703 5.053 4.350 -0.000 0.000 0.264 211 E C -1.275 175.311 176.600 -0.023 0.000 0.886 211 E CA -0.796 55.589 56.400 -0.026 0.000 0.752 211 E CB 1.412 31.116 29.700 0.007 0.000 1.133 211 E HN 0.495 nan 8.360 nan 0.000 0.414 212 L N 3.416 124.617 121.223 -0.036 0.000 2.422 212 L HA 0.911 5.251 4.340 -0.000 0.000 0.264 212 L C -1.742 175.084 176.870 -0.073 0.000 0.984 212 L CA -0.453 54.362 54.840 -0.041 0.000 0.819 212 L CB 1.786 43.816 42.059 -0.049 0.000 1.330 212 L HN 0.663 nan 8.230 nan 0.000 0.410 213 A N 4.817 127.581 122.820 -0.094 0.000 2.515 213 A HA 0.854 5.174 4.320 -0.000 0.000 0.296 213 A C -1.188 176.274 177.584 -0.203 0.000 1.094 213 A CA -0.644 51.253 52.037 -0.232 0.000 0.718 213 A CB 1.713 20.498 19.000 -0.358 0.000 1.307 213 A HN 0.843 nan 8.150 nan 0.000 0.408 214 I N -1.751 118.648 120.570 -0.284 0.000 2.785 214 I HA 0.768 4.938 4.170 -0.000 0.000 0.302 214 I C -1.539 174.497 176.117 -0.134 0.000 1.069 214 I CA -1.048 60.158 61.300 -0.157 0.000 1.045 214 I CB 1.990 39.919 38.000 -0.118 0.000 1.236 214 I HN 0.272 nan 8.210 nan 0.000 0.429 215 I N 4.539 125.120 120.570 0.018 0.000 2.460 215 I HA 0.583 4.753 4.170 -0.000 0.000 0.277 215 I C 0.581 176.806 176.117 0.181 0.000 1.057 215 I CA 0.052 61.453 61.300 0.168 0.000 1.179 215 I CB 0.506 38.698 38.000 0.321 0.000 1.329 215 I HN 0.913 nan 8.210 nan 0.000 0.478 216 G N 4.154 113.019 108.800 0.108 0.000 3.434 216 G HA2 0.260 4.220 3.960 -0.000 0.000 0.197 216 G HA3 0.260 4.220 3.960 -0.000 0.000 0.197 216 G C -0.353 174.621 174.900 0.124 0.000 1.559 216 G CA -0.238 44.910 45.100 0.081 0.000 0.852 216 G HN 0.317 nan 8.290 nan 0.000 0.682 217 D N 0.607 121.036 120.400 0.048 0.000 2.312 217 D HA 0.479 5.119 4.640 -0.000 0.000 0.248 217 D C 0.908 177.215 176.300 0.012 0.000 1.086 217 D CA 1.050 55.064 54.000 0.024 0.000 0.948 217 D CB 0.979 41.788 40.800 0.015 0.000 1.162 217 D HN 0.812 nan 8.370 nan 0.000 0.446 218 G N 1.665 110.491 108.800 0.044 0.000 2.954 218 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.672 218 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.672 218 G C -2.557 172.370 174.900 0.045 0.000 1.598 218 G CA -0.975 44.151 45.100 0.043 0.000 1.063 218 G HN 0.409 nan 8.290 nan 0.000 0.584 219 P HA 0.226 nan 4.420 nan 0.000 0.275 219 P C 0.569 177.917 177.300 0.080 0.000 1.227 219 P CA -0.245 62.891 63.100 0.060 0.000 0.781 219 P CB 1.115 32.858 31.700 0.073 0.000 0.906 220 R N 1.492 122.050 120.500 0.096 0.000 2.173 220 R HA 0.115 4.455 4.340 -0.000 0.000 0.208 220 R C 0.888 177.278 176.300 0.151 0.000 1.035 220 R CA 0.199 56.358 56.100 0.098 0.000 1.004 220 R CB -0.167 30.179 30.300 0.077 0.000 0.917 220 R HN 0.458 nan 8.270 nan 0.000 0.462 221 F N 2.179 122.147 119.950 0.029 0.000 2.467 221 F HA 0.180 4.707 4.527 -0.000 0.000 0.362 221 F C 0.026 175.840 175.800 0.024 0.000 1.090 221 F CA -0.069 57.952 58.000 0.035 0.000 1.202 221 F CB 0.461 39.474 39.000 0.022 0.000 1.113 221 F HN -0.261 nan 8.300 nan 0.000 0.541 222 R N 6.645 126.818 120.500 -0.545 0.000 2.510 222 R HA 0.231 4.571 4.340 -0.000 0.000 0.287 222 R C -1.383 174.581 176.300 -0.559 0.000 1.084 222 R CA -0.904 54.960 56.100 -0.394 0.000 0.934 222 R CB 1.312 31.525 30.300 -0.146 0.000 1.201 222 R HN 0.773 nan 8.270 nan 0.000 0.431 223 K N 4.893 125.035 120.400 -0.431 0.000 2.249 223 K HA 0.272 4.592 4.320 -0.000 0.000 0.280 223 K C -0.359 176.159 176.600 -0.137 0.000 1.033 223 K CA -0.360 55.768 56.287 -0.265 0.000 0.946 223 K CB 0.730 33.197 32.500 -0.055 0.000 1.005 223 K HN 0.498 nan 8.250 nan 0.000 0.469 224 L N 2.810 123.966 121.223 -0.113 0.000 2.439 224 L HA 0.211 4.551 4.340 -0.000 0.000 0.261 224 L C 0.862 177.702 176.870 -0.049 0.000 1.153 224 L CA -0.587 54.208 54.840 -0.075 0.000 0.808 224 L CB 1.294 43.309 42.059 -0.073 0.000 1.126 224 L HN 0.818 nan 8.230 nan 0.000 0.460 225 T N -2.314 112.217 114.554 -0.039 0.000 2.899 225 T HA 0.083 4.433 4.350 -0.000 0.000 0.284 225 T C 1.133 175.812 174.700 -0.035 0.000 1.004 225 T CA -0.239 61.845 62.100 -0.028 0.000 1.043 225 T CB 1.679 70.535 68.868 -0.020 0.000 1.013 225 T HN 0.615 nan 8.240 nan 0.000 0.518 226 S N 0.535 116.216 115.700 -0.031 0.000 2.372 226 S HA -0.276 4.194 4.470 -0.000 0.000 0.227 226 S C 2.049 176.624 174.600 -0.041 0.000 1.044 226 S CA 2.220 60.396 58.200 -0.040 0.000 1.050 226 S CB -0.792 62.390 63.200 -0.030 0.000 0.901 226 S HN 0.867 nan 8.310 nan 0.000 0.447 227 Q N 1.044 120.826 119.800 -0.029 0.000 2.030 227 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 227 Q C 1.955 177.938 176.000 -0.029 0.000 0.986 227 Q CA 2.354 58.141 55.803 -0.025 0.000 0.843 227 Q CB -0.638 28.089 28.738 -0.018 0.000 0.904 227 Q HN 0.728 nan 8.270 nan 0.000 0.420 228 E N -0.257 119.925 120.200 -0.030 0.000 2.130 228 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 228 E C 2.025 178.603 176.600 -0.036 0.000 0.998 228 E CA 1.381 57.762 56.400 -0.031 0.000 0.806 228 E CB -0.251 29.428 29.700 -0.035 0.000 0.738 228 E HN 0.472 nan 8.360 nan 0.000 0.459 229 I N 1.406 121.946 120.570 -0.051 0.000 2.133 229 I HA -0.273 3.897 4.170 -0.000 0.000 0.238 229 I C 2.112 178.193 176.117 -0.060 0.000 1.074 229 I CA 0.796 62.055 61.300 -0.069 0.000 1.342 229 I CB -0.425 37.509 38.000 -0.110 0.000 1.053 229 I HN 0.102 nan 8.210 nan 0.000 0.404 230 N N 1.240 119.905 118.700 -0.059 0.000 2.036 230 N HA -0.225 4.515 4.740 -0.000 0.000 0.195 230 N C 1.375 176.877 175.510 -0.013 0.000 1.037 230 N CA 1.822 54.849 53.050 -0.039 0.000 0.855 230 N CB -0.752 37.715 38.487 -0.032 0.000 1.033 230 N HN 0.356 nan 8.380 nan 0.000 0.423 231 D N 0.700 121.093 120.400 -0.012 0.000 2.172 231 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 231 D C 1.948 178.253 176.300 0.008 0.000 0.999 231 D CA 1.017 55.015 54.000 -0.003 0.000 0.856 231 D CB -0.227 40.568 40.800 -0.008 0.000 0.934 231 D HN 0.384 nan 8.370 nan 0.000 0.453 232 R N -0.176 120.331 120.500 0.012 0.000 2.127 232 R HA 0.150 4.490 4.340 -0.000 0.000 0.217 232 R C 2.476 178.822 176.300 0.077 0.000 1.074 232 R CA 0.050 56.175 56.100 0.042 0.000 0.991 232 R CB -0.125 30.203 30.300 0.046 0.000 0.895 232 R HN 0.200 nan 8.270 nan 0.000 0.450 233 L N 0.846 122.100 121.223 0.051 0.000 2.353 233 L HA -0.172 4.168 4.340 -0.000 0.000 0.220 233 L C 1.678 178.602 176.870 0.089 0.000 1.133 233 L CA 1.313 56.200 54.840 0.079 0.000 0.798 233 L CB -0.215 41.864 42.059 0.034 0.000 0.922 233 L HN 0.255 nan 8.230 nan 0.000 0.445 234 E N -0.092 120.145 120.200 0.061 0.000 2.170 234 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 234 E C 1.938 178.573 176.600 0.058 0.000 0.981 234 E CA 0.835 57.266 56.400 0.051 0.000 0.830 234 E CB -0.004 29.713 29.700 0.029 0.000 0.775 234 E HN 0.428 nan 8.360 nan 0.000 0.470 235 A N 1.279 124.136 122.820 0.062 0.000 2.278 235 A HA 0.080 4.400 4.320 -0.000 0.000 0.212 235 A C 0.895 178.558 177.584 0.133 0.000 1.213 235 A CA -0.228 51.837 52.037 0.046 0.000 0.840 235 A CB -0.072 18.923 19.000 -0.008 0.000 0.866 235 A HN 0.117 nan 8.150 nan 0.000 0.489 236 L N 0.000 121.347 121.223 0.207 0.000 2.949 236 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 236 L CA 0.000 55.036 54.840 0.327 0.000 0.813 236 L CB 0.000 42.171 42.059 0.187 0.000 0.961 236 L HN 0.000 nan 8.230 nan 0.000 0.502