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 3nzx_1_A 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 0.000 176.305 176.300 0.009 0.000 1.140 4 M CA 0.000 55.306 55.300 0.009 0.000 0.988 4 M CB 0.000 32.605 32.600 0.009 0.000 1.302 5 T N 2.698 117.261 114.554 0.015 0.000 0.559 5 T HA -0.134 4.216 4.350 0.000 0.000 0.772 5 T C -0.822 173.894 174.700 0.028 0.000 0.992 5 T CA 0.983 63.093 62.100 0.016 0.000 4.066 5 T CB -0.897 67.974 68.868 0.005 0.000 2.296 5 T HN 0.702 nan 8.240 nan 0.000 0.396 6 D N 2.537 122.966 120.400 0.048 0.000 2.383 6 D HA 0.007 4.647 4.640 0.000 0.000 0.275 6 D C 1.319 177.656 176.300 0.061 0.000 1.344 6 D CA 0.035 54.091 54.000 0.093 0.000 0.984 6 D CB 0.406 41.259 40.800 0.089 0.000 1.104 6 D HN 0.458 nan 8.370 nan 0.000 0.524 7 R N 3.222 123.726 120.500 0.007 0.000 2.317 7 R HA -0.015 4.325 4.340 0.000 0.000 0.208 7 R C 0.025 176.250 176.300 -0.126 0.000 0.914 7 R CA -0.078 55.970 56.100 -0.087 0.000 1.060 7 R CB 0.228 30.431 30.300 -0.161 0.000 1.015 7 R HN 0.450 nan 8.270 nan 0.000 0.498 8 Y N 1.952 122.248 120.300 -0.007 0.000 2.632 8 Y HA 0.059 4.609 4.550 0.000 0.000 0.336 8 Y C 0.506 176.401 175.900 -0.009 0.000 1.237 8 Y CA -0.464 57.630 58.100 -0.009 0.000 1.595 8 Y CB 0.249 38.702 38.460 -0.013 0.000 1.508 8 Y HN -0.039 nan 8.280 nan 0.000 0.480 9 S N 1.573 117.327 115.700 0.091 0.000 2.509 9 S HA 0.844 5.314 4.470 0.000 0.000 0.297 9 S C -0.064 174.568 174.600 0.052 0.000 1.118 9 S CA -0.369 57.867 58.200 0.060 0.000 1.074 9 S CB 2.159 65.377 63.200 0.030 0.000 1.038 9 S HN 0.388 nan 8.310 nan 0.000 0.498 10 I N 0.152 120.547 120.570 -0.290 0.000 1.259 10 I HA 0.048 4.218 4.170 0.000 0.000 0.290 10 I C -0.552 175.223 176.117 -0.570 0.000 0.671 10 I CA 0.117 61.105 61.300 -0.521 0.000 3.125 10 I CB -1.332 36.135 38.000 -0.888 0.000 1.739 10 I HN 0.747 nan 8.210 nan 0.000 0.524 11 S N 0.781 116.500 115.700 0.031 0.000 2.537 11 S HA 0.733 5.203 4.470 0.000 0.000 0.270 11 S C -0.048 174.555 174.600 0.005 0.000 1.142 11 S CA -0.533 57.672 58.200 0.008 0.000 0.870 11 S CB 2.383 65.577 63.200 -0.010 0.000 1.112 11 S HN 0.359 nan 8.310 nan 0.000 0.466 12 L N 1.021 122.231 121.223 -0.022 0.000 2.693 12 L HA 0.223 4.563 4.340 0.000 0.000 0.235 12 L C 0.836 177.672 176.870 -0.057 0.000 1.127 12 L CA 0.361 55.184 54.840 -0.029 0.000 0.914 12 L CB 0.223 42.249 42.059 -0.055 0.000 1.193 12 L HN 0.592 nan 8.230 nan 0.000 0.502 13 T N -1.532 112.973 114.554 -0.083 0.000 2.061 13 T HA 0.408 4.758 4.350 0.000 0.000 0.190 13 T C 0.460 175.053 174.700 -0.178 0.000 0.781 13 T CA 0.515 62.531 62.100 -0.140 0.000 1.192 13 T CB 0.786 69.559 68.868 -0.158 0.000 2.891 13 T HN 0.373 nan 8.240 nan 0.000 0.450 14 S N 0.161 116.055 115.700 0.324 0.000 3.245 14 S HA -0.189 4.281 4.470 0.000 0.000 0.631 14 S C -0.834 173.862 174.600 0.160 0.000 2.821 14 S CA 0.162 58.470 58.200 0.180 0.000 3.266 14 S CB -1.627 61.701 63.200 0.214 0.000 0.314 14 S HN 0.579 nan 8.310 nan 0.000 1.621 15 F N 1.266 121.209 119.950 -0.013 0.000 2.588 15 F HA 0.632 5.159 4.527 0.000 0.000 0.314 15 F C 0.512 176.306 175.800 -0.010 0.000 1.134 15 F CA 0.065 58.057 58.000 -0.014 0.000 0.961 15 F CB 2.350 41.346 39.000 -0.006 0.000 1.239 15 F HN 0.968 nan 8.300 nan 0.000 0.448 16 S N 1.692 117.491 115.700 0.164 0.000 2.693 16 S HA 0.507 4.977 4.470 0.000 0.000 0.276 16 S C -2.167 172.495 174.600 0.104 0.000 1.192 16 S CA -1.281 56.979 58.200 0.099 0.000 0.994 16 S CB 1.656 64.891 63.200 0.058 0.000 1.012 16 S HN 0.378 nan 8.310 nan 0.000 0.550 17 P HA -0.128 nan 4.420 nan 0.000 0.217 17 P C 1.511 178.839 177.300 0.047 0.000 1.148 17 P CA 1.597 64.728 63.100 0.051 0.000 0.828 17 P CB -0.143 31.580 31.700 0.039 0.000 0.783 18 S N -2.768 112.965 115.700 0.055 0.000 2.522 18 S HA 0.198 4.668 4.470 0.000 0.000 0.227 18 S C 1.773 176.409 174.600 0.060 0.000 0.986 18 S CA 0.881 59.110 58.200 0.049 0.000 0.929 18 S CB -0.790 62.438 63.200 0.048 0.000 0.769 18 S HN 0.314 nan 8.310 nan 0.000 0.529 19 G N 1.699 110.557 108.800 0.097 0.000 3.400 19 G HA2 -0.377 3.583 3.960 0.000 0.000 0.209 19 G HA3 -0.377 3.583 3.960 0.000 0.000 0.209 19 G C 0.976 176.006 174.900 0.217 0.000 1.411 19 G CA 0.532 45.717 45.100 0.142 0.000 0.917 19 G HN 1.373 nan 8.290 nan 0.000 0.570 20 T N 0.991 115.485 114.554 -0.099 0.000 3.120 20 T HA -0.148 4.203 4.350 0.000 0.000 0.275 20 T C 1.506 176.140 174.700 -0.111 0.000 1.237 20 T CA 2.201 64.252 62.100 -0.081 0.000 2.854 20 T CB -0.985 67.846 68.868 -0.061 0.000 0.685 20 T HN 1.061 nan 8.240 nan 0.000 0.481 21 K N 0.190 120.617 120.400 0.045 0.000 3.074 21 K HA -0.373 3.947 4.320 0.000 0.000 0.194 21 K C 2.388 179.009 176.600 0.036 0.000 0.817 21 K CA 2.227 58.535 56.287 0.035 0.000 0.879 21 K CB -1.915 30.603 32.500 0.029 0.000 1.612 21 K HN 0.597 nan 8.250 nan 0.000 0.587 22 G N 0.925 109.514 108.800 -0.350 0.000 2.816 22 G HA2 -0.430 3.530 3.960 0.000 0.000 0.229 22 G HA3 -0.430 3.530 3.960 0.000 0.000 0.229 22 G C 1.257 175.582 174.900 -0.959 0.000 1.158 22 G CA 1.770 46.437 45.100 -0.722 0.000 0.761 22 G HN 0.378 nan 8.290 nan 0.000 0.636 23 Q N 0.087 119.582 119.800 -0.508 0.000 2.181 23 Q HA -0.025 4.315 4.340 0.000 0.000 0.205 23 Q C 2.797 178.697 176.000 -0.167 0.000 0.980 23 Q CA 1.049 56.690 55.803 -0.269 0.000 0.862 23 Q CB -0.245 28.413 28.738 -0.134 0.000 0.905 23 Q HN 0.702 nan 8.270 nan 0.000 0.429 24 I N 0.656 121.121 120.570 -0.175 0.000 2.353 24 I HA -0.223 3.947 4.170 0.000 0.000 0.248 24 I C 1.531 177.624 176.117 -0.040 0.000 1.119 24 I CA 0.815 62.073 61.300 -0.070 0.000 1.417 24 I CB -0.200 37.764 38.000 -0.060 0.000 1.078 24 I HN 0.048 nan 8.210 nan 0.000 0.421 25 D N 0.512 120.838 120.400 -0.124 0.000 2.097 25 D HA -0.192 4.448 4.640 0.000 0.000 0.195 25 D C 2.128 178.510 176.300 0.137 0.000 0.989 25 D CA 1.560 55.545 54.000 -0.025 0.000 0.827 25 D CB -0.386 40.361 40.800 -0.088 0.000 0.966 25 D HN 0.256 nan 8.370 nan 0.000 0.456 26 Y N 1.227 121.539 120.300 0.020 0.000 2.224 26 Y HA -0.009 4.541 4.550 0.000 0.000 0.289 26 Y C 2.491 178.408 175.900 0.028 0.000 1.146 26 Y CA 0.193 58.304 58.100 0.019 0.000 1.182 26 Y CB -1.326 37.139 38.460 0.008 0.000 0.983 26 Y HN -0.086 nan 8.280 nan 0.000 0.524 27 A N 0.294 123.217 122.820 0.172 0.000 1.908 27 A HA -0.160 4.160 4.320 0.000 0.000 0.218 27 A C 2.402 180.062 177.584 0.126 0.000 1.181 27 A CA 1.566 53.679 52.037 0.128 0.000 0.627 27 A CB -1.187 17.872 19.000 0.099 0.000 0.818 27 A HN 0.447 nan 8.150 nan 0.000 0.445 28 L N -0.720 120.574 121.223 0.120 0.000 2.079 28 L HA -0.175 4.165 4.340 0.000 0.000 0.210 28 L C 2.757 179.690 176.870 0.105 0.000 1.081 28 L CA 1.732 56.639 54.840 0.112 0.000 0.752 28 L CB -0.640 41.482 42.059 0.105 0.000 0.896 28 L HN 0.362 nan 8.230 nan 0.000 0.433 29 T N -0.464 114.161 114.554 0.118 0.000 2.821 29 T HA -0.150 4.201 4.350 0.000 0.000 0.267 29 T C 1.981 176.724 174.700 0.073 0.000 1.046 29 T CA 1.199 63.355 62.100 0.093 0.000 1.139 29 T CB -0.169 68.758 68.868 0.098 0.000 0.871 29 T HN 0.462 nan 8.240 nan 0.000 0.454 30 A N 1.026 123.898 122.820 0.086 0.000 1.902 30 A HA -0.054 4.266 4.320 0.000 0.000 0.217 30 A C 2.543 180.173 177.584 0.076 0.000 1.181 30 A CA 1.348 53.431 52.037 0.076 0.000 0.623 30 A CB -0.942 18.111 19.000 0.090 0.000 0.818 30 A HN 0.375 nan 8.150 nan 0.000 0.443 31 V N 0.352 120.319 119.914 0.088 0.000 2.407 31 V HA -0.233 3.887 4.120 0.000 0.000 0.248 31 V C 2.452 178.573 176.094 0.045 0.000 1.055 31 V CA 2.039 64.388 62.300 0.081 0.000 1.049 31 V CB -0.629 31.253 31.823 0.097 0.000 0.662 31 V HN 0.425 nan 8.190 nan 0.000 0.455 32 K N 0.094 120.521 120.400 0.044 0.000 2.147 32 K HA -0.147 4.173 4.320 0.000 0.000 0.205 32 K C 2.152 178.759 176.600 0.011 0.000 1.049 32 K CA 1.076 57.378 56.287 0.025 0.000 0.936 32 K CB -0.195 32.324 32.500 0.031 0.000 0.722 32 K HN 0.526 nan 8.250 nan 0.000 0.446 33 Q N -0.306 119.504 119.800 0.018 0.000 2.378 33 Q HA 0.029 4.369 4.340 0.000 0.000 0.205 33 Q C 1.070 177.070 176.000 -0.001 0.000 0.954 33 Q CA 0.284 56.093 55.803 0.009 0.000 0.901 33 Q CB -0.276 28.471 28.738 0.016 0.000 0.981 33 Q HN 0.157 nan 8.270 nan 0.000 0.483 34 G N 0.981 109.780 108.800 -0.002 0.000 2.544 34 G HA2 0.285 4.246 3.960 0.000 0.000 0.242 34 G HA3 0.285 4.246 3.960 0.000 0.000 0.242 34 G C 0.071 174.929 174.900 -0.071 0.000 1.247 34 G CA -0.534 44.547 45.100 -0.032 0.000 0.840 34 G HN 0.016 nan 8.290 nan 0.000 0.578 35 V N 1.003 120.857 119.914 -0.100 0.000 2.814 35 V HA 0.001 4.122 4.120 0.000 0.000 0.307 35 V C 1.303 177.316 176.094 -0.134 0.000 1.089 35 V CA 0.164 62.401 62.300 -0.106 0.000 1.212 35 V CB 0.618 32.370 31.823 -0.118 0.000 0.912 35 V HN 0.802 nan 8.190 nan 0.000 0.497 36 T N 4.446 118.943 114.554 -0.095 0.000 2.926 36 T HA 0.388 4.738 4.350 0.000 0.000 0.307 36 T C 0.197 174.828 174.700 -0.115 0.000 1.059 36 T CA 0.034 62.078 62.100 -0.093 0.000 1.122 36 T CB 0.584 69.416 68.868 -0.059 0.000 0.972 36 T HN 1.060 nan 8.240 nan 0.000 0.545 37 S N 1.816 117.445 115.700 -0.119 0.000 2.556 37 S HA 0.823 5.293 4.470 0.000 0.000 0.271 37 S C -1.301 173.245 174.600 -0.090 0.000 1.135 37 S CA -1.113 57.017 58.200 -0.116 0.000 0.858 37 S CB 1.397 64.490 63.200 -0.178 0.000 1.114 37 S HN 0.662 nan 8.310 nan 0.000 0.468 38 L N -1.846 119.338 121.223 -0.066 0.000 2.654 38 L HA 1.093 5.433 4.340 0.000 0.000 0.257 38 L C -0.295 176.550 176.870 -0.042 0.000 1.093 38 L CA -0.656 54.141 54.840 -0.072 0.000 0.903 38 L CB 0.932 42.955 42.059 -0.060 0.000 1.520 38 L HN 1.176 nan 8.230 nan 0.000 0.402 39 G N 0.205 108.972 108.800 -0.055 0.000 2.753 39 G HA2 0.718 4.678 3.960 0.000 0.000 0.297 39 G HA3 0.718 4.678 3.960 0.000 0.000 0.297 39 G C -1.973 172.922 174.900 -0.009 0.000 1.430 39 G CA -0.460 44.634 45.100 -0.011 0.000 1.040 39 G HN 0.508 nan 8.290 nan 0.000 0.530 40 I N 0.759 121.350 120.570 0.035 0.000 2.498 40 I HA 0.459 4.629 4.170 0.000 0.000 0.290 40 I C -0.005 176.185 176.117 0.121 0.000 1.032 40 I CA -0.814 60.538 61.300 0.086 0.000 1.073 40 I CB 2.456 40.531 38.000 0.125 0.000 1.251 40 I HN 0.405 nan 8.210 nan 0.000 0.426 41 K N 4.529 125.046 120.400 0.194 0.000 2.211 41 K HA 0.860 5.180 4.320 0.000 0.000 0.275 41 K C -0.547 176.217 176.600 0.274 0.000 1.024 41 K CA -0.336 56.070 56.287 0.198 0.000 0.887 41 K CB 1.148 33.766 32.500 0.196 0.000 1.084 41 K HN 0.820 nan 8.250 nan 0.000 0.463 42 A N 1.758 124.616 122.820 0.063 0.000 2.352 42 A HA 0.294 4.614 4.320 0.000 0.000 0.299 42 A C 1.000 178.560 177.584 -0.039 0.000 1.160 42 A CA -0.181 51.848 52.037 -0.012 0.000 0.933 42 A CB 0.560 19.497 19.000 -0.104 0.000 1.387 42 A HN 0.861 nan 8.150 nan 0.000 0.487 43 T N -1.745 112.774 114.554 -0.059 0.000 3.023 43 T HA -0.060 4.290 4.350 0.000 0.000 0.266 43 T C 0.520 175.218 174.700 -0.004 0.000 1.093 43 T CA 1.303 63.403 62.100 0.001 0.000 1.129 43 T CB -0.363 68.499 68.868 -0.010 0.000 0.899 43 T HN 0.760 nan 8.240 nan 0.000 0.491 44 N N 0.691 119.283 118.700 -0.181 0.000 2.517 44 N HA 0.439 5.180 4.740 0.000 0.000 0.285 44 N C 0.213 175.229 175.510 -0.824 0.000 1.528 44 N CA -0.086 52.821 53.050 -0.240 0.000 0.892 44 N CB 0.833 39.285 38.487 -0.057 0.000 1.356 44 N HN 0.611 nan 8.380 nan 0.000 0.495 45 G N -0.754 107.194 108.800 -1.419 0.000 2.328 45 G HA2 0.371 4.331 3.960 0.000 0.000 0.299 45 G HA3 0.371 4.331 3.960 0.000 0.000 0.299 45 G C -2.273 172.252 174.900 -0.625 0.000 1.435 45 G CA -0.536 43.801 45.100 -1.270 0.000 0.865 45 G HN 0.079 nan 8.290 nan 0.000 0.601 46 V N -0.673 119.072 119.914 -0.281 0.000 2.962 46 V HA 0.856 4.977 4.120 0.000 0.000 0.313 46 V C -0.573 175.508 176.094 -0.022 0.000 1.099 46 V CA -0.884 61.383 62.300 -0.054 0.000 0.971 46 V CB 1.833 33.713 31.823 0.096 0.000 1.028 46 V HN 1.427 nan 8.190 nan 0.000 0.430 47 V N 5.464 125.382 119.914 0.007 0.000 2.638 47 V HA 0.742 4.862 4.120 0.000 0.000 0.306 47 V C -0.949 175.160 176.094 0.024 0.000 1.052 47 V CA -0.470 61.831 62.300 0.001 0.000 0.885 47 V CB 1.723 33.541 31.823 -0.009 0.000 0.999 47 V HN 0.819 nan 8.190 nan 0.000 0.424 48 I N 4.630 125.214 120.570 0.025 0.000 2.545 48 I HA 1.047 5.217 4.170 0.000 0.000 0.292 48 I C -0.337 175.790 176.117 0.016 0.000 1.040 48 I CA -0.647 60.675 61.300 0.037 0.000 1.068 48 I CB 1.893 39.942 38.000 0.083 0.000 1.251 48 I HN 0.828 nan 8.210 nan 0.000 0.424 49 A N 3.381 126.204 122.820 0.004 0.000 2.609 49 A HA 0.931 5.252 4.320 0.000 0.000 0.291 49 A C -0.669 176.900 177.584 -0.026 0.000 1.096 49 A CA -0.503 51.530 52.037 -0.008 0.000 0.684 49 A CB 2.103 21.101 19.000 -0.003 0.000 1.282 49 A HN 0.877 nan 8.150 nan 0.000 0.412 50 T N -0.719 113.814 114.554 -0.036 0.000 2.718 50 T HA 0.446 4.796 4.350 0.000 0.000 0.306 50 T C -1.753 172.918 174.700 -0.048 0.000 1.485 50 T CA -0.348 61.715 62.100 -0.061 0.000 0.997 50 T CB 1.457 70.249 68.868 -0.126 0.000 1.504 50 T HN 0.850 nan 8.240 nan 0.000 0.497 51 E N 1.414 121.584 120.200 -0.050 0.000 2.227 51 E HA 0.335 4.685 4.350 0.000 0.000 0.282 51 E C -0.645 175.931 176.600 -0.041 0.000 1.015 51 E CA -0.519 55.864 56.400 -0.028 0.000 0.823 51 E CB 0.693 30.394 29.700 0.002 0.000 1.081 51 E HN 0.351 nan 8.360 nan 0.000 0.396 52 K N 4.208 124.589 120.400 -0.031 0.000 2.142 52 K HA 0.051 4.371 4.320 0.000 0.000 0.250 52 K C -0.303 176.293 176.600 -0.008 0.000 1.148 52 K CA -0.270 56.007 56.287 -0.017 0.000 1.040 52 K CB 0.293 32.785 32.500 -0.013 0.000 1.569 52 K HN 0.164 nan 8.250 nan 0.000 0.361 53 K N 2.036 122.431 120.400 -0.008 0.000 2.408 53 K HA 0.003 4.323 4.320 0.000 0.000 0.231 53 K C -0.120 176.485 176.600 0.009 0.000 1.261 53 K CA 0.072 56.359 56.287 -0.001 0.000 1.193 53 K CB -0.506 31.989 32.500 -0.008 0.000 1.431 53 K HN 0.172 nan 8.250 nan 0.000 0.243 54 S N 1.292 116.998 115.700 0.010 0.000 2.563 54 S HA -0.037 4.433 4.470 0.000 0.000 0.294 54 S C 0.576 175.184 174.600 0.014 0.000 1.279 54 S CA -0.028 58.181 58.200 0.014 0.000 1.069 54 S CB 0.341 63.547 63.200 0.010 0.000 0.828 54 S HN 0.612 nan 8.310 nan 0.000 0.497 55 S N 3.056 118.767 115.700 0.018 0.000 2.671 55 S HA 0.276 4.746 4.470 0.000 0.000 0.220 55 S C 0.079 174.688 174.600 0.014 0.000 0.951 55 S CA 0.030 58.240 58.200 0.017 0.000 0.932 55 S CB -0.141 63.072 63.200 0.022 0.000 0.777 55 S HN 0.705 nan 8.310 nan 0.000 0.508 56 S N 0.874 116.581 115.700 0.013 0.000 2.669 56 S HA 0.210 4.680 4.470 0.000 0.000 0.304 56 S C -2.704 171.901 174.600 0.009 0.000 1.021 56 S CA -0.822 57.385 58.200 0.010 0.000 0.854 56 S CB 1.065 64.272 63.200 0.011 0.000 1.048 56 S HN -0.057 nan 8.310 nan 0.000 0.452 57 P HA 0.049 nan 4.420 nan 0.000 0.228 57 P C 1.267 178.571 177.300 0.007 0.000 1.151 57 P CA 0.521 63.625 63.100 0.007 0.000 0.770 57 P CB 0.072 31.776 31.700 0.005 0.000 0.786 58 L N -1.149 120.078 121.223 0.008 0.000 2.341 58 L HA 0.140 4.480 4.340 0.000 0.000 0.214 58 L C 1.457 178.332 176.870 0.009 0.000 1.115 58 L CA -0.113 54.732 54.840 0.008 0.000 0.820 58 L CB -0.473 41.591 42.059 0.008 0.000 0.944 58 L HN -0.099 nan 8.230 nan 0.000 0.452 59 A N 0.588 123.415 122.820 0.011 0.000 2.386 59 A HA 0.409 4.729 4.320 0.000 0.000 0.248 59 A C 0.083 177.675 177.584 0.013 0.000 1.082 59 A CA -0.182 51.863 52.037 0.014 0.000 0.789 59 A CB 0.205 19.215 19.000 0.017 0.000 1.025 59 A HN 0.189 nan 8.150 nan 0.000 0.490 60 M N 3.177 122.786 119.600 0.015 0.000 2.152 60 M HA 0.130 4.610 4.480 0.000 0.000 0.354 60 M C 1.232 177.543 176.300 0.018 0.000 1.173 60 M CA -0.171 55.137 55.300 0.014 0.000 1.110 60 M CB 1.000 33.609 32.600 0.014 0.000 1.366 60 M HN 0.914 nan 8.290 nan 0.000 0.415 61 S N 1.189 116.899 115.700 0.016 0.000 2.440 61 S HA -0.190 4.280 4.470 0.000 0.000 0.238 61 S C 1.165 175.779 174.600 0.024 0.000 1.010 61 S CA 1.457 59.669 58.200 0.019 0.000 0.972 61 S CB -0.333 62.873 63.200 0.010 0.000 0.774 61 S HN 0.716 nan 8.310 nan 0.000 0.501 62 E N 2.195 122.407 120.200 0.020 0.000 2.047 62 E HA -0.071 4.279 4.350 0.000 0.000 0.191 62 E C 2.169 178.789 176.600 0.034 0.000 0.987 62 E CA 1.425 57.840 56.400 0.024 0.000 0.799 62 E CB -1.246 28.465 29.700 0.019 0.000 0.752 62 E HN 0.822 nan 8.360 nan 0.000 0.449 63 T N -0.866 113.706 114.554 0.031 0.000 3.440 63 T HA -0.027 4.323 4.350 0.000 0.000 0.260 63 T C 0.433 175.160 174.700 0.044 0.000 1.188 63 T CA 0.317 62.437 62.100 0.033 0.000 1.020 63 T CB -0.435 68.449 68.868 0.027 0.000 0.963 63 T HN 0.046 nan 8.240 nan 0.000 0.556 64 L N 0.969 122.224 121.223 0.053 0.000 2.529 64 L HA 0.401 4.741 4.340 0.000 0.000 0.258 64 L C -0.919 176.006 176.870 0.092 0.000 1.032 64 L CA -0.408 54.476 54.840 0.073 0.000 0.899 64 L CB 1.639 43.738 42.059 0.068 0.000 1.174 64 L HN 0.057 nan 8.230 nan 0.000 0.458 65 S N 2.648 118.416 115.700 0.114 0.000 2.430 65 S HA 0.287 4.757 4.470 0.000 0.000 0.289 65 S C 0.851 175.583 174.600 0.221 0.000 1.143 65 S CA -0.562 57.724 58.200 0.143 0.000 1.067 65 S CB 1.508 64.792 63.200 0.140 0.000 0.964 65 S HN 0.554 nan 8.310 nan 0.000 0.485 66 K N 1.577 122.095 120.400 0.196 0.000 2.314 66 K HA 0.120 4.440 4.320 0.000 0.000 0.198 66 K C -0.032 176.711 176.600 0.239 0.000 1.045 66 K CA 0.513 56.938 56.287 0.230 0.000 0.988 66 K CB 0.300 32.850 32.500 0.083 0.000 0.783 66 K HN 0.332 nan 8.250 nan 0.000 0.484 67 V N 1.860 121.912 119.914 0.229 0.000 2.370 67 V HA 0.182 4.302 4.120 0.000 0.000 0.279 67 V C -0.489 175.797 176.094 0.320 0.000 1.029 67 V CA -0.446 62.017 62.300 0.271 0.000 0.870 67 V CB 1.486 33.432 31.823 0.204 0.000 0.984 67 V HN 0.040 nan 8.190 nan 0.000 0.451 68 S N 4.989 120.884 115.700 0.325 0.000 2.542 68 S HA 0.640 5.110 4.470 0.000 0.000 0.293 68 S C -0.601 173.940 174.600 -0.098 0.000 1.089 68 S CA -0.566 57.718 58.200 0.140 0.000 0.961 68 S CB 2.019 65.258 63.200 0.064 0.000 1.062 68 S HN 0.696 nan 8.310 nan 0.000 0.483 69 L N 3.854 124.823 121.223 -0.423 0.000 2.331 69 L HA 0.420 4.760 4.340 0.000 0.000 0.278 69 L C 0.016 176.632 176.870 -0.423 0.000 1.106 69 L CA -0.330 53.967 54.840 -0.905 0.000 0.824 69 L CB 0.187 41.599 42.059 -1.078 0.000 1.142 69 L HN 0.762 nan 8.230 nan 0.000 0.443 70 L N 3.054 124.071 121.223 -0.343 0.000 2.347 70 L HA 0.218 4.558 4.340 0.000 0.000 0.196 70 L C 0.907 177.673 176.870 -0.174 0.000 1.072 70 L CA 0.670 55.396 54.840 -0.190 0.000 0.817 70 L CB -0.080 41.904 42.059 -0.125 0.000 1.029 70 L HN 0.772 nan 8.230 nan 0.000 0.478 71 T N -4.307 110.103 114.554 -0.241 0.000 2.887 71 T HA 0.367 4.717 4.350 0.000 0.000 0.292 71 T C -2.334 172.118 174.700 -0.414 0.000 1.087 71 T CA -1.822 60.057 62.100 -0.367 0.000 1.009 71 T CB 1.855 70.522 68.868 -0.336 0.000 1.203 71 T HN -0.202 nan 8.240 nan 0.000 0.518 72 P HA 0.071 nan 4.420 nan 0.000 0.229 72 P C -0.025 177.224 177.300 -0.084 0.000 1.150 72 P CA 0.937 63.869 63.100 -0.279 0.000 0.765 72 P CB 0.057 31.584 31.700 -0.287 0.000 0.783 73 D N -0.739 119.606 120.400 -0.092 0.000 2.563 73 D HA 0.294 4.935 4.640 0.000 0.000 0.237 73 D C 0.478 176.843 176.300 0.108 0.000 1.282 73 D CA 0.038 54.081 54.000 0.071 0.000 0.816 73 D CB 0.985 41.838 40.800 0.087 0.000 1.066 73 D HN 0.263 nan 8.370 nan 0.000 0.501 74 I N 0.429 121.019 120.570 0.033 0.000 2.607 74 I HA 0.515 4.685 4.170 0.000 0.000 0.290 74 I C 0.039 176.158 176.117 0.004 0.000 1.129 74 I CA -0.911 60.425 61.300 0.061 0.000 1.042 74 I CB 2.536 40.531 38.000 -0.007 0.000 1.242 74 I HN -0.171 nan 8.210 nan 0.000 0.421 75 G N 3.545 112.455 108.800 0.184 0.000 2.630 75 G HA2 0.904 4.864 3.960 0.000 0.000 0.296 75 G HA3 0.904 4.864 3.960 0.000 0.000 0.296 75 G C -1.679 173.347 174.900 0.210 0.000 1.285 75 G CA -0.659 44.562 45.100 0.203 0.000 0.958 75 G HN 0.795 nan 8.290 nan 0.000 0.479 76 A N -0.933 122.024 122.820 0.228 0.000 2.556 76 A HA 0.893 5.213 4.320 0.000 0.000 0.294 76 A C -1.377 176.409 177.584 0.337 0.000 1.091 76 A CA -0.715 51.479 52.037 0.263 0.000 0.704 76 A CB 2.050 21.195 19.000 0.241 0.000 1.300 76 A HN 1.874 nan 8.150 nan 0.000 0.406 77 V N 0.889 120.969 119.914 0.277 0.000 3.188 77 V HA 0.875 4.995 4.120 0.000 0.000 0.305 77 V C -1.705 174.446 176.094 0.095 0.000 1.232 77 V CA -0.380 62.007 62.300 0.145 0.000 1.043 77 V CB 2.402 34.263 31.823 0.065 0.000 1.068 77 V HN 1.760 nan 8.190 nan 0.000 0.439 78 Y N 0.880 120.982 120.300 -0.331 0.000 2.896 78 Y HA 0.905 5.455 4.550 0.000 0.000 0.317 78 Y C -0.912 174.878 175.900 -0.183 0.000 1.444 78 Y CA -1.247 56.702 58.100 -0.252 0.000 1.084 78 Y CB 1.415 39.633 38.460 -0.402 0.000 1.382 78 Y HN 0.489 nan 8.280 nan 0.000 0.471 79 S N 0.002 115.501 115.700 -0.335 0.000 2.562 79 S HA 0.726 5.197 4.470 0.000 0.000 0.274 79 S C -0.305 174.324 174.600 0.048 0.000 1.160 79 S CA -0.121 57.878 58.200 -0.336 0.000 0.933 79 S CB 1.143 64.244 63.200 -0.166 0.000 1.100 79 S HN 1.797 nan 8.310 nan 0.000 0.468 80 G N 2.663 111.513 108.800 0.084 0.000 2.225 80 G HA2 0.003 3.963 3.960 0.000 0.000 0.203 80 G HA3 0.003 3.963 3.960 0.000 0.000 0.203 80 G C -1.262 173.819 174.900 0.300 0.000 1.335 80 G CA -0.927 44.296 45.100 0.205 0.000 1.183 80 G HN 0.620 nan 8.290 nan 0.000 0.488 81 M N 2.665 122.417 119.600 0.254 0.000 2.341 81 M HA 0.362 4.842 4.480 0.000 0.000 0.336 81 M C 1.776 178.176 176.300 0.168 0.000 1.489 81 M CA 0.575 55.993 55.300 0.196 0.000 1.278 81 M CB 0.827 33.509 32.600 0.136 0.000 1.657 81 M HN 0.866 nan 8.290 nan 0.000 0.455 82 G N 4.120 113.041 108.800 0.202 0.000 2.553 82 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 82 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 82 G C -1.003 173.898 174.900 0.002 0.000 1.195 82 G CA 0.865 45.996 45.100 0.052 0.000 0.779 82 G HN 0.510 nan 8.290 nan 0.000 0.577 83 P HA -0.080 nan 4.420 nan 0.000 0.216 83 P C 1.154 178.481 177.300 0.045 0.000 1.154 83 P CA 1.615 64.739 63.100 0.040 0.000 0.865 83 P CB -0.041 31.685 31.700 0.044 0.000 0.789 84 D N -2.153 118.299 120.400 0.086 0.000 2.104 84 D HA -0.204 4.436 4.640 0.000 0.000 0.194 84 D C 1.838 178.196 176.300 0.096 0.000 0.994 84 D CA 1.106 55.216 54.000 0.184 0.000 0.830 84 D CB -1.132 39.839 40.800 0.285 0.000 0.959 84 D HN 0.210 nan 8.370 nan 0.000 0.452 85 Y N 1.648 121.830 120.300 -0.197 0.000 2.128 85 Y HA -0.235 4.315 4.550 0.000 0.000 0.284 85 Y C 2.413 178.165 175.900 -0.247 0.000 1.154 85 Y CA 1.934 59.817 58.100 -0.362 0.000 1.149 85 Y CB -0.242 37.650 38.460 -0.947 0.000 0.976 85 Y HN -0.185 nan 8.280 nan 0.000 0.505 86 R N 0.237 120.590 120.500 -0.245 0.000 2.097 86 R HA -0.201 4.139 4.340 0.000 0.000 0.236 86 R C 2.352 178.507 176.300 -0.242 0.000 1.135 86 R CA 2.953 58.891 56.100 -0.270 0.000 0.934 86 R CB -0.885 29.364 30.300 -0.084 0.000 0.846 86 R HN 0.464 nan 8.270 nan 0.000 0.431 87 V N -0.878 118.966 119.914 -0.116 0.000 2.594 87 V HA -0.164 3.957 4.120 0.000 0.000 0.253 87 V C 2.157 178.171 176.094 -0.133 0.000 1.069 87 V CA 1.646 63.903 62.300 -0.071 0.000 1.082 87 V CB -0.616 31.230 31.823 0.037 0.000 0.680 87 V HN 0.304 nan 8.190 nan 0.000 0.469 88 L N -0.324 120.764 121.223 -0.225 0.000 2.141 88 L HA -0.074 4.267 4.340 0.000 0.000 0.209 88 L C 2.638 179.314 176.870 -0.324 0.000 1.094 88 L CA 1.299 55.937 54.840 -0.338 0.000 0.763 88 L CB -0.304 41.492 42.059 -0.440 0.000 0.908 88 L HN 0.274 nan 8.230 nan 0.000 0.437 89 V N -0.646 119.017 119.914 -0.419 0.000 2.379 89 V HA -0.249 3.871 4.120 0.000 0.000 0.245 89 V C 2.049 178.005 176.094 -0.231 0.000 1.044 89 V CA 1.613 63.684 62.300 -0.381 0.000 1.036 89 V CB -0.450 31.055 31.823 -0.530 0.000 0.664 89 V HN 0.410 nan 8.190 nan 0.000 0.453 90 D N 0.397 120.678 120.400 -0.197 0.000 2.104 90 D HA -0.168 4.472 4.640 0.000 0.000 0.194 90 D C 2.254 178.491 176.300 -0.104 0.000 0.994 90 D CA 1.380 55.303 54.000 -0.129 0.000 0.830 90 D CB -0.167 40.574 40.800 -0.099 0.000 0.959 90 D HN 0.419 nan 8.370 nan 0.000 0.452 91 K N 0.391 120.726 120.400 -0.107 0.000 2.057 91 K HA -0.019 4.301 4.320 0.000 0.000 0.207 91 K C 2.338 178.889 176.600 -0.081 0.000 1.049 91 K CA 0.942 57.180 56.287 -0.081 0.000 0.931 91 K CB -0.028 32.423 32.500 -0.082 0.000 0.714 91 K HN -0.075 nan 8.250 nan 0.000 0.440 92 S N 0.829 116.459 115.700 -0.117 0.000 2.382 92 S HA -0.101 4.369 4.470 0.000 0.000 0.228 92 S C 1.854 176.425 174.600 -0.049 0.000 1.027 92 S CA 1.151 59.291 58.200 -0.099 0.000 0.991 92 S CB -0.111 63.008 63.200 -0.135 0.000 0.823 92 S HN 0.258 nan 8.310 nan 0.000 0.469 93 R N 1.058 121.525 120.500 -0.055 0.000 2.092 93 R HA 0.016 4.356 4.340 0.000 0.000 0.231 93 R C 2.431 178.769 176.300 0.063 0.000 1.119 93 R CA 1.188 57.288 56.100 -0.000 0.000 0.970 93 R CB -0.142 30.128 30.300 -0.050 0.000 0.864 93 R HN 0.286 nan 8.270 nan 0.000 0.440 94 K N 0.492 120.891 120.400 -0.001 0.000 2.062 94 K HA -0.064 4.256 4.320 0.000 0.000 0.205 94 K C 1.913 178.556 176.600 0.072 0.000 1.051 94 K CA 0.907 57.197 56.287 0.004 0.000 0.941 94 K CB -0.023 32.457 32.500 -0.034 0.000 0.719 94 K HN 0.031 nan 8.250 nan 0.000 0.440 95 V N 1.053 120.994 119.914 0.044 0.000 2.759 95 V HA -0.127 3.994 4.120 0.000 0.000 0.256 95 V C 1.998 178.148 176.094 0.093 0.000 1.080 95 V CA 1.769 64.099 62.300 0.050 0.000 1.101 95 V CB -0.265 31.564 31.823 0.010 0.000 0.698 95 V HN 0.454 nan 8.190 nan 0.000 0.477 96 A N -1.332 121.559 122.820 0.119 0.000 2.015 96 A HA -0.201 4.119 4.320 0.000 0.000 0.219 96 A C 1.858 179.523 177.584 0.135 0.000 1.163 96 A CA 2.015 54.127 52.037 0.126 0.000 0.646 96 A CB -0.598 18.490 19.000 0.147 0.000 0.806 96 A HN 0.742 nan 8.150 nan 0.000 0.448 97 H N -0.615 118.494 119.070 0.064 0.000 2.300 97 H HA -0.018 4.539 4.556 0.000 0.000 0.312 97 H C 2.720 178.059 175.328 0.018 0.000 1.057 97 H CA 2.227 58.294 56.048 0.033 0.000 1.380 97 H CB -0.676 29.096 29.762 0.016 0.000 1.424 97 H HN 0.556 nan 8.280 nan 0.000 0.534 98 T N -1.630 113.015 114.554 0.152 0.000 2.665 98 T HA -0.167 4.183 4.350 0.000 0.000 0.268 98 T C 1.917 176.634 174.700 0.029 0.000 1.035 98 T CA 1.895 64.032 62.100 0.061 0.000 1.151 98 T CB -0.609 68.282 68.868 0.039 0.000 0.862 98 T HN 0.136 nan 8.240 nan 0.000 0.438 99 S N -0.649 115.090 115.700 0.063 0.000 2.577 99 S HA 0.366 4.837 4.470 0.000 0.000 0.219 99 S C 0.370 175.048 174.600 0.130 0.000 0.962 99 S CA -0.434 57.804 58.200 0.063 0.000 0.921 99 S CB -0.094 63.155 63.200 0.082 0.000 0.789 99 S HN 0.669 nan 8.310 nan 0.000 0.497 100 Y N 0.429 120.723 120.300 -0.009 0.000 3.315 100 Y HA 0.295 4.845 4.550 0.000 0.000 0.189 100 Y C 1.692 177.577 175.900 -0.025 0.000 0.984 100 Y CA 0.058 58.187 58.100 0.049 0.000 1.679 100 Y CB -0.148 38.352 38.460 0.066 0.000 1.450 100 Y HN -0.091 nan 8.280 nan 0.000 0.351 101 K N 0.969 121.424 120.400 0.092 0.000 2.063 101 K HA -0.140 4.180 4.320 0.000 0.000 0.208 101 K C 1.095 177.611 176.600 -0.139 0.000 1.048 101 K CA 1.597 57.798 56.287 -0.144 0.000 0.928 101 K CB -0.138 32.039 32.500 -0.538 0.000 0.713 101 K HN 0.209 nan 8.250 nan 0.000 0.442 102 R N 0.564 121.000 120.500 -0.106 0.000 2.389 102 R HA -0.063 4.277 4.340 0.000 0.000 0.210 102 R C 0.483 176.676 176.300 -0.177 0.000 1.157 102 R CA 0.048 56.085 56.100 -0.104 0.000 1.169 102 R CB -0.412 29.858 30.300 -0.050 0.000 1.004 102 R HN 0.318 nan 8.270 nan 0.000 0.482 103 Y N 0.494 120.638 120.300 -0.260 0.000 2.453 103 Y HA -0.316 4.234 4.550 0.000 0.000 0.254 103 Y C 2.004 177.826 175.900 -0.130 0.000 1.234 103 Y CA 1.375 59.341 58.100 -0.223 0.000 1.590 103 Y CB -0.925 37.325 38.460 -0.349 0.000 0.970 103 Y HN 0.480 nan 8.280 nan 0.000 0.641 104 G N -0.075 108.716 108.800 -0.014 0.000 2.153 104 G HA2 -0.295 3.665 3.960 0.000 0.000 0.252 104 G HA3 -0.295 3.665 3.960 0.000 0.000 0.252 104 G C -0.071 174.803 174.900 -0.044 0.000 0.994 104 G CA 0.462 45.535 45.100 -0.045 0.000 0.698 104 G HN 0.609 nan 8.290 nan 0.000 0.521 105 E N -1.114 119.090 120.200 0.007 0.000 2.390 105 E HA 0.604 4.954 4.350 0.000 0.000 0.277 105 E C -0.879 175.735 176.600 0.023 0.000 0.939 105 E CA -1.431 54.977 56.400 0.012 0.000 0.769 105 E CB 1.119 30.890 29.700 0.120 0.000 1.251 105 E HN 0.109 nan 8.360 nan 0.000 0.450 106 Y N 1.303 121.630 120.300 0.046 0.000 2.457 106 Y HA 0.173 4.723 4.550 0.000 0.000 0.341 106 Y C -1.649 174.083 175.900 -0.280 0.000 1.240 106 Y CA -1.303 56.755 58.100 -0.071 0.000 1.437 106 Y CB 0.250 38.656 38.460 -0.091 0.000 1.328 106 Y HN 0.347 nan 8.280 nan 0.000 0.588 107 P HA 0.079 nan 4.420 nan 0.000 0.272 107 P C -2.650 174.344 177.300 -0.510 0.000 1.223 107 P CA -1.403 61.007 63.100 -1.150 0.000 0.784 107 P CB 0.592 31.703 31.700 -0.982 0.000 0.923 108 P HA 0.048 nan 4.420 nan 0.000 0.274 108 P C 0.929 178.114 177.300 -0.192 0.000 1.231 108 P CA 0.010 62.979 63.100 -0.219 0.000 0.790 108 P CB 0.275 31.880 31.700 -0.158 0.000 0.951 109 T N 1.912 116.404 114.554 -0.102 0.000 2.649 109 T HA -0.240 4.110 4.350 0.000 0.000 0.268 109 T C 1.651 176.214 174.700 -0.228 0.000 1.036 109 T CA 2.392 64.448 62.100 -0.074 0.000 1.157 109 T CB -0.540 68.387 68.868 0.098 0.000 0.861 109 T HN 0.618 nan 8.240 nan 0.000 0.445 110 K N 1.423 121.678 120.400 -0.242 0.000 2.057 110 K HA -0.029 4.291 4.320 0.000 0.000 0.207 110 K C 2.301 178.655 176.600 -0.410 0.000 1.049 110 K CA 1.327 57.334 56.287 -0.466 0.000 0.931 110 K CB -0.676 31.706 32.500 -0.197 0.000 0.714 110 K HN 0.290 nan 8.250 nan 0.000 0.440 111 L N 0.661 121.727 121.223 -0.261 0.000 2.056 111 L HA -0.123 4.217 4.340 0.000 0.000 0.207 111 L C 2.631 179.363 176.870 -0.231 0.000 1.078 111 L CA 0.460 55.176 54.840 -0.206 0.000 0.749 111 L CB -0.489 41.495 42.059 -0.125 0.000 0.901 111 L HN 0.180 nan 8.230 nan 0.000 0.433 112 L N -0.443 120.630 121.223 -0.249 0.000 2.046 112 L HA -0.134 4.206 4.340 0.000 0.000 0.208 112 L C 2.359 179.076 176.870 -0.255 0.000 1.077 112 L CA 1.542 56.259 54.840 -0.206 0.000 0.747 112 L CB -0.419 41.536 42.059 -0.173 0.000 0.896 112 L HN -0.104 nan 8.230 nan 0.000 0.432 113 V N -1.101 118.592 119.914 -0.368 0.000 2.343 113 V HA -0.292 3.828 4.120 0.000 0.000 0.247 113 V C 2.773 178.498 176.094 -0.615 0.000 1.051 113 V CA 1.901 63.908 62.300 -0.489 0.000 1.036 113 V CB -0.545 30.838 31.823 -0.734 0.000 0.654 113 V HN 0.630 nan 8.190 nan 0.000 0.451 114 S N -1.074 114.238 115.700 -0.648 0.000 2.382 114 S HA -0.204 4.266 4.470 0.000 0.000 0.228 114 S C 1.996 176.445 174.600 -0.252 0.000 1.027 114 S CA 1.475 59.363 58.200 -0.519 0.000 0.991 114 S CB -0.223 62.799 63.200 -0.297 0.000 0.823 114 S HN 0.619 nan 8.310 nan 0.000 0.469 115 E N 0.674 120.756 120.200 -0.197 0.000 2.047 115 E HA -0.064 4.286 4.350 0.000 0.000 0.191 115 E C 2.309 178.836 176.600 -0.121 0.000 0.987 115 E CA 1.077 57.410 56.400 -0.112 0.000 0.799 115 E CB -0.784 28.869 29.700 -0.079 0.000 0.752 115 E HN 0.413 nan 8.360 nan 0.000 0.449 116 V N 1.953 121.768 119.914 -0.165 0.000 2.287 116 V HA -0.296 3.824 4.120 0.000 0.000 0.248 116 V C 2.519 178.527 176.094 -0.143 0.000 1.053 116 V CA 2.009 64.210 62.300 -0.164 0.000 1.027 116 V CB -1.020 30.698 31.823 -0.175 0.000 0.646 116 V HN 0.262 nan 8.190 nan 0.000 0.447 117 A N -0.395 122.334 122.820 -0.152 0.000 1.917 117 A HA -0.318 4.003 4.320 0.000 0.000 0.219 117 A C 2.366 179.949 177.584 -0.003 0.000 1.182 117 A CA 2.405 54.409 52.037 -0.054 0.000 0.633 117 A CB -0.556 18.436 19.000 -0.014 0.000 0.819 117 A HN 0.552 nan 8.150 nan 0.000 0.448 118 K N -0.230 120.157 120.400 -0.021 0.000 2.026 118 K HA -0.111 4.210 4.320 0.000 0.000 0.208 118 K C 1.883 178.496 176.600 0.022 0.000 1.048 118 K CA 1.611 57.905 56.287 0.012 0.000 0.929 118 K CB -0.322 32.178 32.500 0.001 0.000 0.713 118 K HN 0.520 nan 8.250 nan 0.000 0.439 119 I N 0.884 121.451 120.570 -0.006 0.000 2.208 119 I HA -0.331 3.839 4.170 0.000 0.000 0.245 119 I C 2.485 178.666 176.117 0.107 0.000 1.097 119 I CA 1.493 62.807 61.300 0.023 0.000 1.363 119 I CB -0.353 37.611 38.000 -0.060 0.000 1.051 119 I HN 0.326 nan 8.210 nan 0.000 0.413 120 M N -0.293 119.332 119.600 0.042 0.000 2.175 120 M HA -0.196 4.284 4.480 0.000 0.000 0.264 120 M C 2.394 178.800 176.300 0.176 0.000 1.063 120 M CA 1.439 56.841 55.300 0.170 0.000 1.119 120 M CB -0.502 32.132 32.600 0.057 0.000 1.377 120 M HN 0.228 nan 8.290 nan 0.000 0.415 121 Q N 1.382 121.242 119.800 0.101 0.000 2.096 121 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 121 Q C 1.492 177.536 176.000 0.072 0.000 0.982 121 Q CA 1.889 57.739 55.803 0.078 0.000 0.850 121 Q CB -0.176 28.600 28.738 0.063 0.000 0.901 121 Q HN 0.594 nan 8.270 nan 0.000 0.422 122 E N -0.070 120.178 120.200 0.080 0.000 2.118 122 E HA -0.137 4.214 4.350 0.000 0.000 0.195 122 E C 1.579 178.212 176.600 0.055 0.000 0.992 122 E CA 0.990 57.429 56.400 0.064 0.000 0.804 122 E CB -0.141 29.599 29.700 0.067 0.000 0.741 122 E HN 0.424 nan 8.360 nan 0.000 0.458 123 A N 0.368 123.243 122.820 0.092 0.000 2.255 123 A HA -0.032 4.288 4.320 0.000 0.000 0.206 123 A C 1.812 179.382 177.584 -0.022 0.000 1.193 123 A CA 0.857 52.898 52.037 0.007 0.000 0.794 123 A CB -0.119 18.856 19.000 -0.042 0.000 0.794 123 A HN 0.077 nan 8.150 nan 0.000 0.481 124 T N -1.812 112.745 114.554 0.005 0.000 3.001 124 T HA 0.138 4.489 4.350 0.000 0.000 0.251 124 T C 1.567 176.238 174.700 -0.048 0.000 1.040 124 T CA 0.873 62.957 62.100 -0.027 0.000 0.985 124 T CB 0.228 69.092 68.868 -0.008 0.000 1.011 124 T HN 0.644 nan 8.240 nan 0.000 0.509 125 Q N -0.352 119.435 119.800 -0.022 0.000 2.360 125 Q HA 0.299 4.639 4.340 0.000 0.000 0.261 125 Q C 0.270 176.267 176.000 -0.005 0.000 0.802 125 Q CA -0.012 55.781 55.803 -0.017 0.000 0.983 125 Q CB 0.775 29.515 28.738 0.004 0.000 1.211 125 Q HN 0.192 nan 8.270 nan 0.000 0.523 126 S N 0.538 116.237 115.700 -0.001 0.000 2.572 126 S HA 0.259 4.729 4.470 0.000 0.000 0.267 126 S C 0.335 174.935 174.600 -0.001 0.000 1.361 126 S CA 0.281 58.483 58.200 0.004 0.000 1.009 126 S CB 0.692 63.894 63.200 0.003 0.000 0.888 126 S HN 0.431 nan 8.310 nan 0.000 0.553 127 G N -0.526 108.282 108.800 0.013 0.000 2.432 127 G HA2 0.463 4.423 3.960 0.000 0.000 0.257 127 G HA3 0.463 4.423 3.960 0.000 0.000 0.257 127 G C 0.960 175.875 174.900 0.026 0.000 1.238 127 G CA -0.110 45.007 45.100 0.029 0.000 0.838 127 G HN 1.443 nan 8.290 nan 0.000 0.547 128 G N -0.769 108.052 108.800 0.035 0.000 2.153 128 G HA2 0.034 3.994 3.960 0.000 0.000 0.252 128 G HA3 0.034 3.994 3.960 0.000 0.000 0.252 128 G C 0.321 175.145 174.900 -0.127 0.000 0.994 128 G CA 1.041 46.125 45.100 -0.027 0.000 0.698 128 G HN 2.023 nan 8.290 nan 0.000 0.521 129 V N -3.486 116.362 119.914 -0.110 0.000 3.141 129 V HA 0.993 5.113 4.120 0.000 0.000 0.312 129 V C -0.021 175.985 176.094 -0.147 0.000 1.157 129 V CA -0.931 61.280 62.300 -0.148 0.000 1.041 129 V CB 1.800 33.533 31.823 -0.150 0.000 1.071 129 V HN 0.924 nan 8.190 nan 0.000 0.441 130 R N 0.565 120.958 120.500 -0.179 0.000 2.787 130 R HA 0.810 5.150 4.340 0.000 0.000 0.271 130 R C -2.944 173.241 176.300 -0.192 0.000 0.993 130 R CA -1.865 54.145 56.100 -0.149 0.000 0.993 130 R CB 1.339 31.565 30.300 -0.123 0.000 1.155 130 R HN 0.495 nan 8.270 nan 0.000 0.486 131 P HA 0.012 nan 4.420 nan 0.000 0.271 131 P C -0.959 176.278 177.300 -0.104 0.000 1.233 131 P CA -0.096 62.959 63.100 -0.075 0.000 0.789 131 P CB 0.284 31.984 31.700 0.001 0.000 0.951 132 F N -0.021 119.940 119.950 0.017 0.000 2.443 132 F HA 0.290 4.817 4.527 0.000 0.000 0.353 132 F C 1.775 177.605 175.800 0.050 0.000 1.101 132 F CA 0.462 58.479 58.000 0.028 0.000 1.226 132 F CB 0.145 39.163 39.000 0.030 0.000 1.140 132 F HN 0.270 nan 8.300 nan 0.000 0.557 133 G N 3.083 112.011 108.800 0.214 0.000 3.581 133 G HA2 0.438 4.398 3.960 0.000 0.000 0.255 133 G HA3 0.438 4.398 3.960 0.000 0.000 0.255 133 G C -0.704 174.317 174.900 0.202 0.000 1.121 133 G CA 0.013 45.215 45.100 0.171 0.000 1.739 133 G HN 0.598 nan 8.290 nan 0.000 0.646 134 V N -3.630 116.422 119.914 0.229 0.000 3.188 134 V HA 0.890 5.010 4.120 0.000 0.000 0.305 134 V C -0.720 175.496 176.094 0.203 0.000 1.232 134 V CA -1.034 61.408 62.300 0.236 0.000 1.043 134 V CB 1.969 33.944 31.823 0.254 0.000 1.068 134 V HN -0.003 nan 8.190 nan 0.000 0.439 135 S N 2.099 117.923 115.700 0.206 0.000 2.532 135 S HA 0.835 5.305 4.470 0.000 0.000 0.299 135 S C -0.704 174.010 174.600 0.191 0.000 1.105 135 S CA -0.612 57.693 58.200 0.176 0.000 1.018 135 S CB 1.184 64.473 63.200 0.149 0.000 1.021 135 S HN 0.756 nan 8.310 nan 0.000 0.483 136 L N 3.135 124.468 121.223 0.183 0.000 2.322 136 L HA 0.683 5.023 4.340 0.000 0.000 0.269 136 L C -0.880 176.097 176.870 0.179 0.000 1.012 136 L CA -0.928 54.032 54.840 0.201 0.000 0.815 136 L CB 1.027 43.201 42.059 0.192 0.000 1.295 136 L HN 0.355 nan 8.230 nan 0.000 0.438 137 L N 2.940 124.267 121.223 0.173 0.000 2.406 137 L HA 0.534 4.874 4.340 0.000 0.000 0.270 137 L C -0.992 175.991 176.870 0.187 0.000 0.982 137 L CA -0.249 54.690 54.840 0.165 0.000 0.843 137 L CB 2.092 44.206 42.059 0.093 0.000 1.225 137 L HN 0.477 nan 8.230 nan 0.000 0.412 138 I N 2.959 123.659 120.570 0.216 0.000 2.404 138 I HA 0.641 4.811 4.170 0.000 0.000 0.293 138 I C 0.089 176.352 176.117 0.244 0.000 0.992 138 I CA -0.227 61.197 61.300 0.206 0.000 1.149 138 I CB 2.037 40.130 38.000 0.155 0.000 1.315 138 I HN 0.590 nan 8.210 nan 0.000 0.446 139 A N 4.486 127.442 122.820 0.228 0.000 2.343 139 A HA 0.961 5.281 4.320 0.000 0.000 0.316 139 A C -0.241 177.498 177.584 0.259 0.000 1.104 139 A CA -0.368 51.815 52.037 0.243 0.000 0.768 139 A CB 1.404 20.531 19.000 0.212 0.000 1.213 139 A HN 0.851 nan 8.150 nan 0.000 0.456 140 G N 0.426 109.395 108.800 0.282 0.000 2.606 140 G HA2 0.599 4.560 3.960 0.000 0.000 0.300 140 G HA3 0.599 4.560 3.960 0.000 0.000 0.300 140 G C -1.747 173.332 174.900 0.297 0.000 1.360 140 G CA -0.384 44.875 45.100 0.264 0.000 0.783 140 G HN 1.093 nan 8.290 nan 0.000 0.484 141 H N 0.061 119.174 119.070 0.072 0.000 2.954 141 H HA 0.569 5.125 4.556 0.000 0.000 0.361 141 H C -1.819 173.453 175.328 -0.093 0.000 1.122 141 H CA -0.304 55.678 56.048 -0.109 0.000 1.217 141 H CB 2.496 32.042 29.762 -0.359 0.000 1.776 141 H HN 0.756 nan 8.280 nan 0.000 0.533 142 D N 1.850 121.803 120.400 -0.745 0.000 2.756 142 D HA 0.108 4.749 4.640 0.000 0.000 0.226 142 D C 0.798 176.770 176.300 -0.547 0.000 1.186 142 D CA -0.818 52.928 54.000 -0.423 0.000 0.845 142 D CB 1.927 42.631 40.800 -0.161 0.000 1.610 142 D HN 0.528 nan 8.370 nan 0.000 0.465 143 E N 0.513 120.594 120.200 -0.198 0.000 2.108 143 E HA -0.257 4.093 4.350 0.000 0.000 0.203 143 E C 0.487 176.947 176.600 -0.234 0.000 1.022 143 E CA 1.535 57.845 56.400 -0.150 0.000 0.823 143 E CB -0.063 29.630 29.700 -0.011 0.000 0.744 143 E HN 0.588 nan 8.360 nan 0.000 0.456 144 F N -0.392 119.474 119.950 -0.139 0.000 2.765 144 F HA 0.187 4.714 4.527 0.000 0.000 0.302 144 F C 1.546 177.291 175.800 -0.092 0.000 1.111 144 F CA 0.169 58.114 58.000 -0.092 0.000 1.359 144 F CB 0.388 39.351 39.000 -0.062 0.000 1.097 144 F HN 0.016 nan 8.300 nan 0.000 0.577 145 N N -0.878 117.819 118.700 -0.005 0.000 2.145 145 N HA 0.206 4.946 4.740 0.000 0.000 0.219 145 N C 1.285 176.748 175.510 -0.079 0.000 1.266 145 N CA 0.862 53.906 53.050 -0.011 0.000 0.902 145 N CB 1.197 39.696 38.487 0.019 0.000 1.078 145 N HN 0.284 nan 8.380 nan 0.000 0.513 146 G N 1.661 110.303 108.800 -0.262 0.000 2.547 146 G HA2 -0.310 3.650 3.960 0.000 0.000 0.271 146 G HA3 -0.310 3.650 3.960 0.000 0.000 0.271 146 G C -0.353 174.376 174.900 -0.284 0.000 1.209 146 G CA -0.181 44.741 45.100 -0.297 0.000 0.959 146 G HN 0.158 nan 8.290 nan 0.000 0.563 147 F N -0.335 119.734 119.950 0.199 0.000 2.380 147 F HA 0.798 5.325 4.527 0.000 0.000 0.319 147 F C 0.626 176.504 175.800 0.130 0.000 1.113 147 F CA -0.071 58.050 58.000 0.202 0.000 1.056 147 F CB 1.560 40.677 39.000 0.194 0.000 1.289 147 F HN 0.606 nan 8.300 nan 0.000 0.515 148 L N 1.520 122.724 121.223 -0.032 0.000 2.705 148 L HA 0.435 4.775 4.340 0.000 0.000 0.260 148 L C -2.173 174.644 176.870 -0.089 0.000 0.921 148 L CA -0.467 54.408 54.840 0.058 0.000 0.948 148 L CB 0.991 43.108 42.059 0.096 0.000 1.427 148 L HN 0.517 nan 8.230 nan 0.000 0.432 149 Y N 2.240 122.682 120.300 0.237 0.000 2.570 149 Y HA 0.709 5.259 4.550 0.000 0.000 0.345 149 Y C -0.405 175.687 175.900 0.319 0.000 1.014 149 Y CA -0.452 57.819 58.100 0.285 0.000 1.063 149 Y CB 2.171 40.732 38.460 0.168 0.000 1.272 149 Y HN 0.612 nan 8.280 nan 0.000 0.477 150 Q N 1.497 121.651 119.800 0.590 0.000 2.337 150 Q HA 0.730 5.070 4.340 0.000 0.000 0.270 150 Q C -2.131 174.051 176.000 0.302 0.000 1.043 150 Q CA -0.800 55.287 55.803 0.474 0.000 0.794 150 Q CB 2.039 31.215 28.738 0.731 0.000 1.281 150 Q HN 0.595 nan 8.270 nan 0.000 0.446 151 V N 3.559 123.594 119.914 0.203 0.000 2.483 151 V HA 0.354 4.474 4.120 0.000 0.000 0.297 151 V C -0.717 175.451 176.094 0.122 0.000 1.027 151 V CA -0.852 61.512 62.300 0.106 0.000 0.855 151 V CB 1.769 33.626 31.823 0.057 0.000 0.995 151 V HN 0.794 nan 8.190 nan 0.000 0.424 152 D N 5.154 125.615 120.400 0.101 0.000 2.387 152 D HA 0.412 5.052 4.640 0.000 0.000 0.255 152 D C -1.660 174.715 176.300 0.124 0.000 1.081 152 D CA -1.943 52.147 54.000 0.149 0.000 0.994 152 D CB 1.751 42.675 40.800 0.207 0.000 1.127 152 D HN 0.175 nan 8.370 nan 0.000 0.513 153 P HA -0.149 nan 4.420 nan 0.000 0.218 153 P C 1.079 178.450 177.300 0.118 0.000 1.146 153 P CA 1.408 64.596 63.100 0.147 0.000 0.813 153 P CB 0.158 31.942 31.700 0.139 0.000 0.778 154 S N -2.226 113.531 115.700 0.095 0.000 2.453 154 S HA 0.111 4.581 4.470 0.000 0.000 0.231 154 S C 1.765 176.405 174.600 0.067 0.000 1.005 154 S CA 0.908 59.150 58.200 0.069 0.000 0.949 154 S CB -1.139 62.103 63.200 0.070 0.000 0.774 154 S HN 0.288 nan 8.310 nan 0.000 0.510 155 G N 0.195 109.038 108.800 0.073 0.000 2.179 155 G HA2 -0.199 3.761 3.960 0.000 0.000 0.220 155 G HA3 -0.199 3.761 3.960 0.000 0.000 0.220 155 G C 0.082 175.023 174.900 0.069 0.000 0.990 155 G CA 0.000 45.144 45.100 0.073 0.000 0.646 155 G HN 0.619 nan 8.290 nan 0.000 0.517 156 S N 0.283 115.975 115.700 -0.012 0.000 2.565 156 S HA 0.695 5.165 4.470 0.000 0.000 0.274 156 S C -0.248 174.095 174.600 -0.428 0.000 1.309 156 S CA 0.247 58.325 58.200 -0.204 0.000 1.043 156 S CB 0.679 63.797 63.200 -0.137 0.000 0.939 156 S HN 0.999 nan 8.310 nan 0.000 0.504 157 Y N -0.247 119.632 120.300 -0.701 0.000 2.588 157 Y HA 0.860 5.410 4.550 0.000 0.000 0.343 157 Y C -1.398 173.992 175.900 -0.849 0.000 1.065 157 Y CA -1.887 55.744 58.100 -0.781 0.000 1.038 157 Y CB 0.872 39.175 38.460 -0.261 0.000 1.297 157 Y HN 0.483 nan 8.280 nan 0.000 0.467 158 F N 0.236 120.374 119.950 0.313 0.000 2.619 158 F HA 0.732 5.259 4.527 0.000 0.000 0.308 158 F C -3.043 172.783 175.800 0.043 0.000 1.097 158 F CA -2.791 55.247 58.000 0.065 0.000 0.953 158 F CB 1.928 40.800 39.000 -0.213 0.000 1.287 158 F HN 0.275 nan 8.300 nan 0.000 0.446 159 P HA 0.310 nan 4.420 nan 0.000 0.288 159 P C -1.633 175.400 177.300 -0.445 0.000 1.267 159 P CA -0.206 62.635 63.100 -0.433 0.000 0.815 159 P CB 1.355 32.788 31.700 -0.445 0.000 0.989 160 W N 1.555 122.727 121.300 -0.213 0.000 2.882 160 W HA 0.445 5.106 4.660 0.000 0.000 0.345 160 W C 1.443 177.809 176.519 -0.254 0.000 1.125 160 W CA -0.489 56.742 57.345 -0.189 0.000 1.167 160 W CB 1.862 31.245 29.460 -0.129 0.000 1.431 160 W HN 0.274 nan 8.180 nan 0.000 0.543 161 K N 1.246 121.587 120.400 -0.099 0.000 2.202 161 K HA 0.483 4.804 4.320 0.000 0.000 0.201 161 K C 0.217 176.569 176.600 -0.412 0.000 1.051 161 K CA 0.760 56.770 56.287 -0.461 0.000 0.977 161 K CB 0.455 32.203 32.500 -1.254 0.000 0.792 161 K HN 0.349 nan 8.250 nan 0.000 0.469 162 A N 0.120 122.768 122.820 -0.286 0.000 2.590 162 A HA 0.548 4.869 4.320 0.000 0.000 0.294 162 A C -0.985 176.445 177.584 -0.256 0.000 1.046 162 A CA -0.533 51.375 52.037 -0.216 0.000 0.684 162 A CB 1.786 20.630 19.000 -0.259 0.000 1.279 162 A HN -0.053 nan 8.150 nan 0.000 0.415 163 T N -0.973 113.365 114.554 -0.359 0.000 2.686 163 T HA 0.788 5.138 4.350 0.000 0.000 0.308 163 T C -1.576 172.877 174.700 -0.412 0.000 1.667 163 T CA 0.496 62.220 62.100 -0.627 0.000 0.987 163 T CB 1.163 69.089 68.868 -1.571 0.000 1.652 163 T HN 2.507 nan 8.240 nan 0.000 0.496 164 A N 1.576 124.162 122.820 -0.390 0.000 2.498 164 A HA 0.939 5.259 4.320 0.000 0.000 0.298 164 A C -1.018 176.440 177.584 -0.209 0.000 1.075 164 A CA -0.791 51.109 52.037 -0.229 0.000 0.714 164 A CB 1.071 19.987 19.000 -0.140 0.000 1.299 164 A HN 1.248 nan 8.150 nan 0.000 0.407 165 I N -1.661 118.827 120.570 -0.137 0.000 2.969 165 I HA 0.946 5.116 4.170 0.000 0.000 0.307 165 I C 0.321 176.392 176.117 -0.076 0.000 1.149 165 I CA -0.313 60.933 61.300 -0.090 0.000 1.008 165 I CB 2.080 40.048 38.000 -0.053 0.000 1.232 165 I HN 1.965 nan 8.210 nan 0.000 0.435 166 G N 2.762 111.532 108.800 -0.049 0.000 2.582 166 G HA2 -0.183 3.777 3.960 0.000 0.000 0.222 166 G HA3 -0.183 3.777 3.960 0.000 0.000 0.222 166 G C 0.149 175.025 174.900 -0.040 0.000 1.311 166 G CA 0.104 45.175 45.100 -0.049 0.000 0.915 166 G HN 1.061 nan 8.290 nan 0.000 0.528 167 K N -0.410 119.966 120.400 -0.040 0.000 1.984 167 K HA -0.231 4.089 4.320 0.000 0.000 0.232 167 K C 2.059 178.640 176.600 -0.032 0.000 1.016 167 K CA 2.620 58.888 56.287 -0.032 0.000 1.010 167 K CB -0.781 31.697 32.500 -0.036 0.000 0.739 167 K HN 1.193 nan 8.250 nan 0.000 0.450 168 G N -0.432 108.345 108.800 -0.038 0.000 4.084 168 G HA2 0.130 4.090 3.960 0.000 0.000 0.293 168 G HA3 0.130 4.090 3.960 0.000 0.000 0.293 168 G C 0.794 175.670 174.900 -0.039 0.000 1.303 168 G CA 0.268 45.345 45.100 -0.037 0.000 1.289 168 G HN 0.398 nan 8.290 nan 0.000 0.609 169 S N -0.473 115.201 115.700 -0.044 0.000 2.368 169 S HA -0.156 4.314 4.470 0.000 0.000 0.224 169 S C 2.276 176.844 174.600 -0.053 0.000 1.029 169 S CA 1.307 59.471 58.200 -0.060 0.000 0.988 169 S CB -0.353 62.806 63.200 -0.069 0.000 0.838 169 S HN 0.121 nan 8.310 nan 0.000 0.462 170 V N 3.003 122.896 119.914 -0.035 0.000 2.287 170 V HA -0.168 3.953 4.120 0.000 0.000 0.248 170 V C 3.183 179.270 176.094 -0.013 0.000 1.053 170 V CA 1.803 64.088 62.300 -0.024 0.000 1.027 170 V CB -1.719 30.096 31.823 -0.013 0.000 0.646 170 V HN 0.675 nan 8.190 nan 0.000 0.447 171 A N 0.153 122.965 122.820 -0.012 0.000 1.858 171 A HA -0.114 4.206 4.320 0.000 0.000 0.216 171 A C 2.450 180.053 177.584 0.031 0.000 1.190 171 A CA 2.319 54.356 52.037 -0.001 0.000 0.617 171 A CB -0.975 18.009 19.000 -0.025 0.000 0.827 171 A HN 0.596 nan 8.150 nan 0.000 0.443 172 A N -0.402 122.429 122.820 0.018 0.000 1.902 172 A HA -0.171 4.149 4.320 0.000 0.000 0.217 172 A C 2.132 179.744 177.584 0.047 0.000 1.181 172 A CA 1.816 53.888 52.037 0.058 0.000 0.623 172 A CB -0.459 18.547 19.000 0.010 0.000 0.818 172 A HN 0.518 nan 8.150 nan 0.000 0.443 173 K N -0.972 119.415 120.400 -0.022 0.000 2.032 173 K HA -0.131 4.189 4.320 0.000 0.000 0.209 173 K C 2.152 178.750 176.600 -0.004 0.000 1.048 173 K CA 1.829 58.080 56.287 -0.061 0.000 0.927 173 K CB -0.521 31.919 32.500 -0.099 0.000 0.712 173 K HN 0.487 nan 8.250 nan 0.000 0.441 174 T N 1.141 115.715 114.554 0.033 0.000 2.708 174 T HA -0.162 4.188 4.350 0.000 0.000 0.266 174 T C 1.454 176.223 174.700 0.114 0.000 1.037 174 T CA 1.221 63.358 62.100 0.061 0.000 1.146 174 T CB -0.329 68.577 68.868 0.062 0.000 0.865 174 T HN 0.173 nan 8.240 nan 0.000 0.435 175 F N 1.550 121.490 119.950 -0.018 0.000 2.216 175 F HA 0.038 4.565 4.527 0.000 0.000 0.300 175 F C 1.816 177.623 175.800 0.012 0.000 1.085 175 F CA 0.753 58.747 58.000 -0.010 0.000 1.326 175 F CB -0.563 38.421 39.000 -0.027 0.000 1.027 175 F HN 0.096 nan 8.300 nan 0.000 0.497 176 L N -0.193 120.960 121.223 -0.116 0.000 2.044 176 L HA -0.173 4.167 4.340 0.000 0.000 0.205 176 L C 2.347 179.173 176.870 -0.074 0.000 1.075 176 L CA 1.479 56.219 54.840 -0.167 0.000 0.747 176 L CB -0.815 41.195 42.059 -0.082 0.000 0.903 176 L HN 0.074 nan 8.230 nan 0.000 0.435 177 E N 0.335 120.522 120.200 -0.023 0.000 2.171 177 E HA -0.270 4.080 4.350 0.000 0.000 0.197 177 E C 2.113 178.735 176.600 0.037 0.000 0.997 177 E CA 1.256 57.674 56.400 0.031 0.000 0.810 177 E CB -0.046 29.672 29.700 0.030 0.000 0.738 177 E HN 0.456 nan 8.360 nan 0.000 0.467 178 K N 0.113 120.497 120.400 -0.026 0.000 2.062 178 K HA -0.012 4.308 4.320 0.000 0.000 0.205 178 K C 1.964 178.521 176.600 -0.072 0.000 1.051 178 K CA 0.714 56.981 56.287 -0.033 0.000 0.941 178 K CB 0.185 32.673 32.500 -0.019 0.000 0.719 178 K HN -0.026 nan 8.250 nan 0.000 0.440 179 R N -0.731 119.662 120.500 -0.177 0.000 2.280 179 R HA 0.034 4.374 4.340 0.000 0.000 0.195 179 R C 0.332 176.601 176.300 -0.051 0.000 0.935 179 R CA 0.064 56.066 56.100 -0.164 0.000 1.033 179 R CB -0.264 29.825 30.300 -0.352 0.000 0.964 179 R HN 0.160 nan 8.270 nan 0.000 0.489 180 W N 3.411 124.633 121.300 -0.129 0.000 2.251 180 W HA 0.171 4.831 4.660 0.000 0.000 0.329 180 W C -0.118 176.373 176.519 -0.047 0.000 1.234 180 W CA 0.106 57.405 57.345 -0.077 0.000 1.228 180 W CB 0.674 30.100 29.460 -0.057 0.000 1.135 180 W HN 0.162 nan 8.180 nan 0.000 0.576 181 N N 1.244 119.312 118.700 -1.052 0.000 2.710 181 N HA 0.166 4.906 4.740 0.000 0.000 0.257 181 N C -0.832 173.710 175.510 -1.613 0.000 1.327 181 N CA -0.713 51.775 53.050 -0.938 0.000 0.861 181 N CB 1.116 39.341 38.487 -0.437 0.000 1.532 181 N HN 0.308 nan 8.380 nan 0.000 0.499 182 D N -0.986 118.850 120.400 -0.940 0.000 2.344 182 D HA 0.024 4.664 4.640 0.000 0.000 0.242 182 D C -0.209 175.894 176.300 -0.328 0.000 1.159 182 D CA 0.337 53.995 54.000 -0.570 0.000 0.859 182 D CB -0.159 40.574 40.800 -0.111 0.000 0.925 182 D HN 0.771 nan 8.370 nan 0.000 0.510 183 E N -0.373 119.602 120.200 -0.375 0.000 2.676 183 E HA 0.191 4.542 4.350 0.000 0.000 0.222 183 E C 0.157 176.626 176.600 -0.219 0.000 0.968 183 E CA -0.389 55.878 56.400 -0.222 0.000 1.090 183 E CB 0.838 30.439 29.700 -0.167 0.000 1.066 183 E HN 0.229 nan 8.360 nan 0.000 0.496 184 L N 2.261 123.298 121.223 -0.311 0.000 2.490 184 L HA 0.031 4.371 4.340 0.000 0.000 0.274 184 L C 0.897 177.677 176.870 -0.151 0.000 1.201 184 L CA 0.472 55.170 54.840 -0.236 0.000 0.869 184 L CB 0.267 42.150 42.059 -0.294 0.000 1.123 184 L HN 0.121 nan 8.230 nan 0.000 0.484 185 E N 1.866 121.997 120.200 -0.115 0.000 2.280 185 E HA 0.044 4.394 4.350 0.000 0.000 0.261 185 E C 0.581 177.126 176.600 -0.091 0.000 1.088 185 E CA -0.582 55.761 56.400 -0.094 0.000 0.915 185 E CB 1.472 31.125 29.700 -0.078 0.000 1.141 185 E HN 0.461 nan 8.360 nan 0.000 0.433 186 L N 2.457 123.619 121.223 -0.102 0.000 2.042 186 L HA -0.167 4.173 4.340 0.000 0.000 0.210 186 L C 1.886 178.721 176.870 -0.060 0.000 1.076 186 L CA 1.886 56.665 54.840 -0.103 0.000 0.749 186 L CB -0.404 41.575 42.059 -0.132 0.000 0.893 186 L HN 0.513 nan 8.230 nan 0.000 0.432 187 E N -0.090 120.080 120.200 -0.050 0.000 2.153 187 E HA -0.204 4.146 4.350 0.000 0.000 0.194 187 E C 1.864 178.466 176.600 0.002 0.000 0.988 187 E CA 1.306 57.691 56.400 -0.025 0.000 0.811 187 E CB -0.283 29.395 29.700 -0.036 0.000 0.746 187 E HN 0.614 nan 8.360 nan 0.000 0.466 188 D N 0.485 120.873 120.400 -0.020 0.000 2.117 188 D HA -0.103 4.537 4.640 0.000 0.000 0.198 188 D C 1.840 178.167 176.300 0.046 0.000 0.982 188 D CA 1.405 55.404 54.000 -0.002 0.000 0.828 188 D CB -0.265 40.502 40.800 -0.055 0.000 0.967 188 D HN 0.152 nan 8.370 nan 0.000 0.464 189 A N 0.803 123.630 122.820 0.012 0.000 1.898 189 A HA -0.104 4.216 4.320 0.000 0.000 0.216 189 A C 2.365 179.978 177.584 0.048 0.000 1.181 189 A CA 0.755 52.812 52.037 0.033 0.000 0.620 189 A CB -0.676 18.338 19.000 0.023 0.000 0.819 189 A HN 0.186 nan 8.150 nan 0.000 0.442 190 I N -1.247 119.347 120.570 0.040 0.000 2.286 190 I HA -0.277 3.893 4.170 0.000 0.000 0.248 190 I C 2.510 178.677 176.117 0.084 0.000 1.115 190 I CA 1.897 63.222 61.300 0.042 0.000 1.392 190 I CB -0.522 37.492 38.000 0.023 0.000 1.065 190 I HN 0.553 nan 8.210 nan 0.000 0.418 191 H N 1.562 120.640 119.070 0.015 0.000 2.299 191 H HA -0.098 4.458 4.556 0.000 0.000 0.302 191 H C 2.206 177.571 175.328 0.061 0.000 1.078 191 H CA 1.812 57.882 56.048 0.036 0.000 1.323 191 H CB -0.014 29.759 29.762 0.018 0.000 1.381 191 H HN 0.115 nan 8.280 nan 0.000 0.498 192 I N 0.515 121.122 120.570 0.063 0.000 2.264 192 I HA -0.277 3.893 4.170 0.000 0.000 0.248 192 I C 2.605 178.737 176.117 0.024 0.000 1.111 192 I CA 1.160 62.462 61.300 0.003 0.000 1.382 192 I CB -1.083 36.918 38.000 0.002 0.000 1.060 192 I HN 0.435 nan 8.210 nan 0.000 0.418 193 A N 1.471 124.314 122.820 0.038 0.000 1.855 193 A HA -0.141 4.179 4.320 0.000 0.000 0.215 193 A C 2.355 179.987 177.584 0.081 0.000 1.191 193 A CA 1.212 53.282 52.037 0.054 0.000 0.613 193 A CB -0.853 18.172 19.000 0.041 0.000 0.829 193 A HN 0.367 nan 8.150 nan 0.000 0.442 194 L N -0.587 120.676 121.223 0.065 0.000 2.079 194 L HA -0.200 4.140 4.340 0.000 0.000 0.210 194 L C 2.564 179.520 176.870 0.143 0.000 1.081 194 L CA 0.987 55.913 54.840 0.144 0.000 0.752 194 L CB -0.519 41.599 42.059 0.099 0.000 0.896 194 L HN 0.397 nan 8.230 nan 0.000 0.433 195 L N -1.025 120.208 121.223 0.018 0.000 2.027 195 L HA -0.174 4.166 4.340 0.000 0.000 0.206 195 L C 2.626 179.532 176.870 0.061 0.000 1.074 195 L CA 1.513 56.362 54.840 0.015 0.000 0.745 195 L CB -0.844 41.282 42.059 0.113 0.000 0.898 195 L HN 0.239 nan 8.230 nan 0.000 0.433 196 T N 0.230 114.933 114.554 0.248 0.000 2.720 196 T HA -0.206 4.144 4.350 0.000 0.000 0.268 196 T C 1.818 176.545 174.700 0.045 0.000 1.037 196 T CA 1.206 63.454 62.100 0.247 0.000 1.144 196 T CB -0.268 68.761 68.868 0.269 0.000 0.864 196 T HN 0.068 nan 8.240 nan 0.000 0.444 197 L N 1.184 122.453 121.223 0.076 0.000 2.201 197 L HA 0.109 4.449 4.340 0.000 0.000 0.212 197 L C 2.306 179.142 176.870 -0.057 0.000 1.105 197 L CA 1.556 56.457 54.840 0.102 0.000 0.775 197 L CB -0.490 41.726 42.059 0.262 0.000 0.913 197 L HN 0.108 nan 8.230 nan 0.000 0.440 198 K N -0.762 119.396 120.400 -0.403 0.000 2.148 198 K HA -0.158 4.162 4.320 0.000 0.000 0.204 198 K C 1.650 177.941 176.600 -0.515 0.000 1.050 198 K CA 1.132 56.818 56.287 -1.002 0.000 0.942 198 K CB 0.126 32.018 32.500 -1.014 0.000 0.724 198 K HN 0.272 nan 8.250 nan 0.000 0.446 199 E N 0.697 120.691 120.200 -0.343 0.000 2.268 199 E HA -0.030 4.320 4.350 0.000 0.000 0.195 199 E C 0.661 177.155 176.600 -0.177 0.000 0.995 199 E CA 0.411 56.651 56.400 -0.265 0.000 0.836 199 E CB 0.078 29.609 29.700 -0.281 0.000 0.763 199 E HN 0.168 nan 8.360 nan 0.000 0.491 203 E N 2.466 122.660 120.200 -0.009 0.000 2.016 203 E HA 0.150 4.500 4.350 0.000 0.000 0.190 203 E C 1.565 178.164 176.600 -0.002 0.000 0.985 203 E CA 1.605 57.994 56.400 -0.018 0.000 0.802 203 E CB 0.001 29.694 29.700 -0.013 0.000 0.762 203 E HN 0.864 nan 8.360 nan 0.000 0.448 204 G N 0.361 109.174 108.800 0.023 0.000 2.975 204 G HA2 0.078 4.038 3.960 0.000 0.000 0.159 204 G HA3 0.078 4.038 3.960 0.000 0.000 0.159 204 G C -0.274 174.667 174.900 0.068 0.000 1.525 204 G CA -0.556 44.563 45.100 0.032 0.000 1.075 204 G HN -0.058 nan 8.290 nan 0.000 0.574 205 E N -0.127 120.111 120.200 0.063 0.000 2.502 205 E HA 0.042 4.392 4.350 0.000 0.000 0.261 205 E C -1.419 175.271 176.600 0.150 0.000 0.974 205 E CA 0.343 56.792 56.400 0.081 0.000 0.936 205 E CB 0.909 30.632 29.700 0.039 0.000 0.926 205 E HN 0.192 nan 8.360 nan 0.000 0.459 206 F N 4.804 124.742 119.950 -0.020 0.000 2.691 206 F HA 0.205 4.732 4.527 0.000 0.000 0.371 206 F C -0.512 175.278 175.800 -0.018 0.000 1.159 206 F CA -0.609 57.377 58.000 -0.022 0.000 1.174 206 F CB 0.206 39.188 39.000 -0.029 0.000 1.419 206 F HN 0.416 nan 8.300 nan 0.000 0.514 207 N N 0.512 119.025 118.700 -0.312 0.000 3.204 207 N HA 0.416 5.157 4.740 0.000 0.000 0.285 207 N C 0.671 176.017 175.510 -0.274 0.000 1.536 207 N CA -0.599 52.297 53.050 -0.257 0.000 0.832 207 N CB 0.476 38.904 38.487 -0.099 0.000 1.645 207 N HN 0.152 nan 8.380 nan 0.000 0.586 208 G N -1.596 107.098 108.800 -0.177 0.000 2.653 208 G HA2 -0.087 3.873 3.960 0.000 0.000 0.212 208 G HA3 -0.087 3.873 3.960 0.000 0.000 0.212 208 G C -0.292 174.545 174.900 -0.105 0.000 1.138 208 G CA 0.515 45.531 45.100 -0.140 0.000 0.782 208 G HN 0.637 nan 8.290 nan 0.000 0.535 209 D N 0.359 120.700 120.400 -0.098 0.000 2.559 209 D HA 0.178 4.818 4.640 0.000 0.000 0.234 209 D C 0.624 176.885 176.300 -0.065 0.000 1.226 209 D CA -0.616 53.346 54.000 -0.064 0.000 0.830 209 D CB 0.635 41.409 40.800 -0.042 0.000 1.028 209 D HN 0.098 nan 8.370 nan 0.000 0.492 210 I N 1.709 122.176 120.570 -0.172 0.000 2.833 210 I HA -0.332 3.838 4.170 0.000 0.000 0.180 210 I C 0.785 176.835 176.117 -0.112 0.000 0.902 210 I CA 1.325 62.519 61.300 -0.177 0.000 2.668 210 I CB 0.209 38.005 38.000 -0.340 0.000 0.654 210 I HN 0.076 nan 8.210 nan 0.000 0.357 211 E N 6.459 126.617 120.200 -0.071 0.000 2.191 211 E HA 0.732 5.082 4.350 0.000 0.000 0.263 211 E C -1.397 175.182 176.600 -0.035 0.000 0.881 211 E CA -0.844 55.533 56.400 -0.038 0.000 0.757 211 E CB 1.321 31.017 29.700 -0.006 0.000 1.147 211 E HN 0.539 nan 8.360 nan 0.000 0.414 212 L N 3.487 124.686 121.223 -0.041 0.000 2.455 212 L HA 0.870 5.210 4.340 0.000 0.000 0.264 212 L C -1.717 175.110 176.870 -0.071 0.000 0.968 212 L CA -0.411 54.403 54.840 -0.044 0.000 0.827 212 L CB 1.782 43.810 42.059 -0.052 0.000 1.317 212 L HN 0.706 nan 8.230 nan 0.000 0.407 213 A N 4.951 127.720 122.820 -0.086 0.000 2.515 213 A HA 0.883 5.203 4.320 0.000 0.000 0.296 213 A C -1.252 176.216 177.584 -0.194 0.000 1.094 213 A CA -0.629 51.279 52.037 -0.214 0.000 0.718 213 A CB 1.782 20.601 19.000 -0.303 0.000 1.307 213 A HN 0.811 nan 8.150 nan 0.000 0.408 214 I N -1.795 118.601 120.570 -0.290 0.000 2.934 214 I HA 0.757 4.928 4.170 0.000 0.000 0.306 214 I C -1.716 174.319 176.117 -0.137 0.000 1.110 214 I CA -1.123 60.078 61.300 -0.164 0.000 1.019 214 I CB 2.021 39.941 38.000 -0.132 0.000 1.227 214 I HN 0.293 nan 8.210 nan 0.000 0.434 215 I N 3.605 124.181 120.570 0.009 0.000 2.390 215 I HA 0.716 4.886 4.170 0.000 0.000 0.283 215 I C 0.497 176.707 176.117 0.155 0.000 1.016 215 I CA -0.355 61.046 61.300 0.168 0.000 1.151 215 I CB 0.359 38.565 38.000 0.342 0.000 1.293 215 I HN 0.986 nan 8.210 nan 0.000 0.458 216 G N 5.141 114.020 108.800 0.133 0.000 3.382 216 G HA2 0.270 4.230 3.960 0.000 0.000 0.183 216 G HA3 0.270 4.230 3.960 0.000 0.000 0.183 216 G C -0.631 174.353 174.900 0.139 0.000 1.246 216 G CA -0.235 44.917 45.100 0.086 0.000 0.828 216 G HN 0.340 nan 8.290 nan 0.000 0.728 217 D N 0.912 121.343 120.400 0.052 0.000 2.344 217 D HA 0.473 5.113 4.640 0.000 0.000 0.244 217 D C 1.014 177.323 176.300 0.017 0.000 1.134 217 D CA 1.308 55.325 54.000 0.029 0.000 0.930 217 D CB 0.836 41.644 40.800 0.013 0.000 1.175 217 D HN 0.924 nan 8.370 nan 0.000 0.437 218 G N 1.546 110.372 108.800 0.043 0.000 2.955 218 G HA2 -0.157 3.803 3.960 0.000 0.000 0.604 218 G HA3 -0.157 3.803 3.960 0.000 0.000 0.604 218 G C -2.539 172.388 174.900 0.045 0.000 1.572 218 G CA -0.929 44.196 45.100 0.043 0.000 1.016 218 G HN 0.430 nan 8.290 nan 0.000 0.569 219 P HA 0.270 nan 4.420 nan 0.000 0.275 219 P C 0.441 177.790 177.300 0.081 0.000 1.228 219 P CA -0.311 62.825 63.100 0.061 0.000 0.786 219 P CB 1.122 32.869 31.700 0.078 0.000 0.927 220 R N 1.109 121.669 120.500 0.101 0.000 2.254 220 R HA 0.145 4.485 4.340 0.000 0.000 0.195 220 R C 0.729 177.117 176.300 0.147 0.000 0.957 220 R CA 0.089 56.252 56.100 0.104 0.000 1.024 220 R CB -0.126 30.231 30.300 0.095 0.000 0.952 220 R HN 0.456 nan 8.270 nan 0.000 0.484 221 F N 2.114 122.082 119.950 0.031 0.000 2.445 221 F HA 0.250 4.777 4.527 0.000 0.000 0.359 221 F C -0.029 175.785 175.800 0.022 0.000 1.101 221 F CA -0.277 57.743 58.000 0.034 0.000 1.177 221 F CB 0.455 39.467 39.000 0.019 0.000 1.110 221 F HN -0.281 nan 8.300 nan 0.000 0.522 222 R N 6.277 126.418 120.500 -0.600 0.000 2.574 222 R HA 0.290 4.630 4.340 0.000 0.000 0.288 222 R C -1.448 174.496 176.300 -0.594 0.000 1.004 222 R CA -0.971 54.874 56.100 -0.424 0.000 0.895 222 R CB 1.549 31.750 30.300 -0.166 0.000 1.191 222 R HN 0.735 nan 8.270 nan 0.000 0.444 223 K N 5.069 125.242 120.400 -0.379 0.000 2.201 223 K HA 0.298 4.619 4.320 0.000 0.000 0.278 223 K C -0.419 176.103 176.600 -0.129 0.000 1.027 223 K CA -0.465 55.679 56.287 -0.239 0.000 0.909 223 K CB 0.808 33.283 32.500 -0.041 0.000 1.062 223 K HN 0.524 nan 8.250 nan 0.000 0.465 224 L N 3.360 124.516 121.223 -0.113 0.000 2.417 224 L HA 0.134 4.474 4.340 0.000 0.000 0.268 224 L C 0.931 177.771 176.870 -0.051 0.000 1.158 224 L CA -0.356 54.438 54.840 -0.076 0.000 0.819 224 L CB 1.032 43.047 42.059 -0.072 0.000 1.112 224 L HN 0.811 nan 8.230 nan 0.000 0.458 225 T N -1.659 112.871 114.554 -0.040 0.000 2.899 225 T HA 0.062 4.412 4.350 0.000 0.000 0.284 225 T C 1.171 175.850 174.700 -0.036 0.000 1.004 225 T CA -0.310 61.773 62.100 -0.029 0.000 1.043 225 T CB 1.657 70.513 68.868 -0.020 0.000 1.013 225 T HN 0.613 nan 8.240 nan 0.000 0.518 226 S N 0.442 116.122 115.700 -0.033 0.000 2.372 226 S HA -0.263 4.207 4.470 0.000 0.000 0.227 226 S C 2.044 176.619 174.600 -0.041 0.000 1.044 226 S CA 2.100 60.274 58.200 -0.042 0.000 1.050 226 S CB -0.725 62.455 63.200 -0.034 0.000 0.901 226 S HN 0.851 nan 8.310 nan 0.000 0.447 227 Q N 1.055 120.838 119.800 -0.029 0.000 2.050 227 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 227 Q C 1.911 177.895 176.000 -0.026 0.000 0.980 227 Q CA 2.239 58.028 55.803 -0.024 0.000 0.840 227 Q CB -0.556 28.172 28.738 -0.017 0.000 0.898 227 Q HN 0.722 nan 8.270 nan 0.000 0.424 228 E N -0.252 119.932 120.200 -0.028 0.000 2.160 228 E HA -0.168 4.182 4.350 0.000 0.000 0.195 228 E C 1.937 178.519 176.600 -0.031 0.000 0.991 228 E CA 1.187 57.570 56.400 -0.027 0.000 0.810 228 E CB -0.158 29.523 29.700 -0.032 0.000 0.742 228 E HN 0.466 nan 8.360 nan 0.000 0.466 229 I N 1.410 121.953 120.570 -0.044 0.000 2.193 229 I HA -0.218 3.952 4.170 0.000 0.000 0.240 229 I C 1.978 178.066 176.117 -0.047 0.000 1.084 229 I CA 0.787 62.053 61.300 -0.057 0.000 1.365 229 I CB -0.705 37.237 38.000 -0.096 0.000 1.064 229 I HN 0.091 nan 8.210 nan 0.000 0.410 230 N N 1.510 120.181 118.700 -0.049 0.000 2.094 230 N HA -0.210 4.531 4.740 0.000 0.000 0.191 230 N C 1.381 176.887 175.510 -0.007 0.000 1.023 230 N CA 1.646 54.677 53.050 -0.032 0.000 0.857 230 N CB -0.529 37.941 38.487 -0.029 0.000 1.013 230 N HN 0.392 nan 8.380 nan 0.000 0.426 231 D N 0.714 121.110 120.400 -0.007 0.000 2.149 231 D HA -0.128 4.512 4.640 0.000 0.000 0.198 231 D C 1.832 178.143 176.300 0.018 0.000 0.990 231 D CA 0.914 54.916 54.000 0.003 0.000 0.839 231 D CB -0.191 40.608 40.800 -0.003 0.000 0.948 231 D HN 0.359 nan 8.370 nan 0.000 0.460 232 R N -0.003 120.511 120.500 0.022 0.000 2.236 232 R HA 0.122 4.462 4.340 0.000 0.000 0.208 232 R C 2.330 178.682 176.300 0.087 0.000 1.036 232 R CA 0.070 56.203 56.100 0.056 0.000 1.001 232 R CB 0.030 30.363 30.300 0.055 0.000 0.896 232 R HN 0.220 nan 8.270 nan 0.000 0.464 233 L N 0.363 121.622 121.223 0.059 0.000 2.240 233 L HA -0.075 4.265 4.340 0.000 0.000 0.211 233 L C 1.571 178.493 176.870 0.086 0.000 1.106 233 L CA 1.115 56.006 54.840 0.085 0.000 0.793 233 L CB -0.085 42.007 42.059 0.056 0.000 0.927 233 L HN 0.174 nan 8.230 nan 0.000 0.446 234 E N 0.158 120.395 120.200 0.061 0.000 2.418 234 E HA -0.062 4.288 4.350 0.000 0.000 0.197 234 E C 1.451 178.087 176.600 0.059 0.000 1.026 234 E CA 0.683 57.114 56.400 0.051 0.000 0.862 234 E CB 0.094 29.813 29.700 0.031 0.000 0.799 234 E HN 0.401 nan 8.360 nan 0.000 0.518 235 A N 0.959 123.827 122.820 0.080 0.000 2.545 235 A HA 0.141 4.461 4.320 0.000 0.000 0.277 235 A C 0.489 178.186 177.584 0.189 0.000 1.301 235 A CA -0.363 51.725 52.037 0.086 0.000 0.935 235 A CB 0.166 19.194 19.000 0.047 0.000 1.093 235 A HN 0.097 nan 8.150 nan 0.000 0.519 236 L N 0.000 121.331 121.223 0.180 0.000 2.949 236 L HA 0.000 4.340 4.340 0.000 0.000 0.249 236 L CA 0.000 54.958 54.840 0.197 0.000 0.813 236 L CB 0.000 42.129 42.059 0.116 0.000 0.961 236 L HN 0.000 nan 8.230 nan 0.000 0.502