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 1i43_1_B DATA FIRST_RESID 50 DATA SEQUENCE YASFLNSDGS VAIHAGERLG RGIVTDAITT PVVNTSAYFF NKTSELIDFK DATA SEQUENCE EKRRASFEYG RYGNPTTVVL EEKISALEGA ESTLLMASGM CASTVMLLAL DATA SEQUENCE VPAGGHIVTT TDCYRKTRIF IETILPKMGI TATVIDPADV GALELALNQK DATA SEQUENCE KVNLFFTESP TNPFLRCVDI ELVSKLCHEK GALVCIDGTF ATPLNQKALA DATA SEQUENCE LGADLVLHSA TKFLGGHNDV LAGCISGPLK LVSEIRNLHH ILGGALNPNA DATA SEQUENCE AYLIIRGMKT LHLRVQQQNS TALRMAEILE AHPKVRHVYY PGLQSHPEHH DATA SEQUENCE IAKKQMTGFG GAVSFEVDGD LLTTAKFVDA LKIPYIAPSF GGCESIVDQP DATA SEQUENCE AIMSYWDLSQ SDRAKYGIMD NLVRFSFGVE DFDDLKADIL QALDSI 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 50 Y HA 0.000 nan 4.550 nan 0.000 0.201 50 Y C 0.000 175.804 175.900 -0.160 0.000 1.272 50 Y CA 0.000 58.042 58.100 -0.096 0.000 1.940 50 Y CB 0.000 38.407 38.460 -0.087 0.000 1.050 51 A N 0.683 123.392 122.820 -0.186 0.000 2.355 51 A HA 0.575 4.895 4.320 -0.000 0.000 0.324 51 A C 0.807 178.100 177.584 -0.485 0.000 1.117 51 A CA 0.122 51.814 52.037 -0.575 0.000 0.785 51 A CB 1.099 19.476 19.000 -1.039 0.000 1.254 51 A HN 0.724 nan 8.150 nan 0.000 0.453 52 S N 0.809 116.235 115.700 -0.457 0.000 2.421 52 S HA -0.059 4.410 4.470 -0.000 0.000 0.224 52 S C 1.414 175.916 174.600 -0.164 0.000 1.035 52 S CA 1.414 59.492 58.200 -0.204 0.000 0.953 52 S CB -0.736 62.431 63.200 -0.055 0.000 0.810 52 S HN 1.135 nan 8.310 nan 0.000 0.497 53 F N 1.423 121.362 119.950 -0.019 0.000 2.699 53 F HA 0.479 5.006 4.527 -0.000 0.000 0.298 53 F C 0.436 176.230 175.800 -0.011 0.000 1.154 53 F CA -0.460 57.528 58.000 -0.020 0.000 1.457 53 F CB -0.499 38.481 39.000 -0.034 0.000 1.106 53 F HN 0.050 nan 8.300 nan 0.000 0.585 54 L N 2.220 123.212 121.223 -0.386 0.000 2.280 54 L HA 0.368 4.708 4.340 -0.000 0.000 0.287 54 L C 0.042 176.844 176.870 -0.113 0.000 1.023 54 L CA -0.334 54.392 54.840 -0.190 0.000 0.819 54 L CB 1.123 43.029 42.059 -0.255 0.000 1.212 54 L HN 0.122 nan 8.230 nan 0.000 0.420 55 N N 0.601 119.274 118.700 -0.045 0.000 2.143 55 N HA 0.030 4.769 4.740 -0.000 0.000 0.222 55 N C -0.044 175.450 175.510 -0.026 0.000 1.264 55 N CA 0.054 53.084 53.050 -0.034 0.000 0.897 55 N CB 1.417 39.895 38.487 -0.015 0.000 1.092 55 N HN 0.430 nan 8.380 nan 0.000 0.516 56 S N 0.303 115.988 115.700 -0.027 0.000 2.482 56 S HA 0.277 4.747 4.470 -0.000 0.000 0.303 56 S C 0.437 175.001 174.600 -0.059 0.000 1.091 56 S CA -0.514 57.668 58.200 -0.030 0.000 1.057 56 S CB 1.402 64.593 63.200 -0.014 0.000 1.031 56 S HN -0.100 nan 8.310 nan 0.000 0.485 57 D N 4.199 124.562 120.400 -0.062 0.000 2.149 57 D HA -0.091 4.548 4.640 -0.000 0.000 0.194 57 D C 2.023 178.226 176.300 -0.162 0.000 1.001 57 D CA 1.884 55.832 54.000 -0.087 0.000 0.849 57 D CB -0.820 39.943 40.800 -0.062 0.000 0.939 57 D HN 0.781 nan 8.370 nan 0.000 0.449 58 G N 0.352 109.023 108.800 -0.215 0.000 2.476 58 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 58 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 58 G C 1.868 176.456 174.900 -0.520 0.000 1.164 58 G CA 1.405 46.123 45.100 -0.638 0.000 0.768 58 G HN 0.294 nan 8.290 nan 0.000 0.560 59 S N -0.152 115.426 115.700 -0.203 0.000 2.383 59 S HA -0.065 4.404 4.470 -0.000 0.000 0.227 59 S C 2.472 177.073 174.600 0.002 0.000 1.026 59 S CA 1.022 59.203 58.200 -0.031 0.000 0.981 59 S CB -0.156 63.065 63.200 0.034 0.000 0.818 59 S HN 0.198 nan 8.310 nan 0.000 0.472 60 V N 2.176 122.044 119.914 -0.077 0.000 2.270 60 V HA -0.161 3.958 4.120 -0.000 0.000 0.245 60 V C 2.670 178.673 176.094 -0.152 0.000 1.043 60 V CA 1.659 63.897 62.300 -0.103 0.000 1.014 60 V CB -1.229 30.529 31.823 -0.108 0.000 0.645 60 V HN 0.541 nan 8.190 nan 0.000 0.447 61 A N -0.681 122.039 122.820 -0.166 0.000 2.139 61 A HA -0.169 4.151 4.320 -0.000 0.000 0.221 61 A C 2.107 179.594 177.584 -0.161 0.000 1.159 61 A CA 1.851 53.793 52.037 -0.159 0.000 0.662 61 A CB -0.524 18.392 19.000 -0.140 0.000 0.796 61 A HN 0.584 nan 8.150 nan 0.000 0.463 62 I N -2.755 117.712 120.570 -0.171 0.000 2.512 62 I HA -0.032 4.137 4.170 -0.000 0.000 0.247 62 I C 1.957 177.873 176.117 -0.334 0.000 1.094 62 I CA 0.923 62.082 61.300 -0.234 0.000 1.427 62 I CB -0.167 37.690 38.000 -0.238 0.000 1.149 62 I HN 0.335 nan 8.210 nan 0.000 0.438 63 H N 0.510 119.530 119.070 -0.083 0.000 2.648 63 H HA 0.377 4.933 4.556 -0.000 0.000 0.265 63 H C 0.916 176.092 175.328 -0.254 0.000 0.961 63 H CA 0.063 56.081 56.048 -0.051 0.000 1.185 63 H CB 0.169 29.993 29.762 0.102 0.000 1.449 63 H HN 0.174 nan 8.280 nan 0.000 0.523 64 A N 1.131 123.719 122.820 -0.387 0.000 2.545 64 A HA 0.374 4.694 4.320 -0.000 0.000 0.253 64 A C 1.525 178.700 177.584 -0.681 0.000 1.074 64 A CA 0.843 52.291 52.037 -0.981 0.000 0.760 64 A CB -0.915 17.726 19.000 -0.598 0.000 1.005 64 A HN 0.714 nan 8.150 nan 0.000 0.506 65 G N 1.947 110.272 108.800 -0.790 0.000 2.136 65 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.242 65 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.242 65 G C 0.237 175.160 174.900 0.038 0.000 0.989 65 G CA 0.829 45.863 45.100 -0.111 0.000 0.682 65 G HN 0.830 nan 8.290 nan 0.000 0.522 66 E N -1.946 118.316 120.200 0.102 0.000 3.590 66 E HA 0.134 4.484 4.350 -0.000 0.000 0.223 66 E C 1.988 178.727 176.600 0.231 0.000 1.195 66 E CA -0.097 56.385 56.400 0.137 0.000 1.670 66 E CB -0.034 29.702 29.700 0.060 0.000 1.578 66 E HN 0.100 nan 8.360 nan 0.000 0.763 67 R N 1.772 122.469 120.500 0.328 0.000 2.119 67 R HA -0.091 4.249 4.340 -0.000 0.000 0.246 67 R C 1.967 178.433 176.300 0.278 0.000 1.146 67 R CA 1.581 57.895 56.100 0.356 0.000 0.962 67 R CB -0.435 30.143 30.300 0.463 0.000 0.863 67 R HN 0.169 nan 8.270 nan 0.000 0.442 68 L N -1.888 119.529 121.223 0.324 0.000 2.375 68 L HA 0.296 4.636 4.340 -0.000 0.000 0.215 68 L C 0.904 177.844 176.870 0.117 0.000 1.108 68 L CA 0.326 55.260 54.840 0.156 0.000 0.830 68 L CB 0.138 42.184 42.059 -0.021 0.000 0.959 68 L HN 0.408 nan 8.230 nan 0.000 0.457 69 G N -1.033 107.861 108.800 0.157 0.000 2.340 69 G HA2 0.245 4.205 3.960 -0.000 0.000 0.298 69 G HA3 0.245 4.205 3.960 -0.000 0.000 0.298 69 G C -0.503 174.471 174.900 0.123 0.000 1.498 69 G CA -0.661 44.505 45.100 0.110 0.000 0.847 69 G HN -0.142 nan 8.290 nan 0.000 0.594 70 R N -0.804 119.751 120.500 0.092 0.000 2.513 70 R HA 0.372 4.711 4.340 -0.000 0.000 0.245 70 R C 1.770 178.116 176.300 0.078 0.000 0.908 70 R CA 1.123 57.276 56.100 0.089 0.000 1.023 70 R CB 0.790 31.138 30.300 0.080 0.000 1.338 70 R HN 1.812 nan 8.270 nan 0.000 0.575 71 G N 1.093 109.928 108.800 0.059 0.000 2.268 71 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.240 71 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.240 71 G C 0.024 174.943 174.900 0.033 0.000 1.010 71 G CA 0.152 45.276 45.100 0.040 0.000 0.618 71 G HN 0.265 nan 8.290 nan 0.000 0.516 72 I N 2.961 123.560 120.570 0.049 0.000 2.555 72 I HA 0.468 4.638 4.170 -0.000 0.000 0.275 72 I C 0.653 176.793 176.117 0.039 0.000 1.082 72 I CA -0.567 60.760 61.300 0.044 0.000 1.167 72 I CB 0.721 38.758 38.000 0.062 0.000 1.312 72 I HN -0.001 nan 8.210 nan 0.000 0.493 73 V N 6.915 126.847 119.914 0.029 0.000 2.617 73 V HA 0.217 4.337 4.120 -0.000 0.000 0.304 73 V C 0.643 176.754 176.094 0.028 0.000 1.040 73 V CA 0.418 62.735 62.300 0.028 0.000 1.149 73 V CB 0.052 31.888 31.823 0.021 0.000 0.914 73 V HN 0.865 nan 8.190 nan 0.000 0.487 74 T N 0.264 114.837 114.554 0.030 0.000 2.886 74 T HA 0.366 4.716 4.350 -0.000 0.000 0.330 74 T C -0.410 174.307 174.700 0.029 0.000 1.488 74 T CA -0.506 61.611 62.100 0.027 0.000 1.054 74 T CB 1.831 70.716 68.868 0.027 0.000 1.348 74 T HN 0.659 nan 8.240 nan 0.000 0.489 75 D N -0.087 120.328 120.400 0.024 0.000 2.358 75 D HA 0.413 5.053 4.640 -0.000 0.000 0.224 75 D C 0.700 177.016 176.300 0.027 0.000 1.123 75 D CA -0.418 53.597 54.000 0.024 0.000 0.833 75 D CB -0.221 40.590 40.800 0.018 0.000 0.946 75 D HN 0.831 nan 8.370 nan 0.000 0.505 76 A N 0.202 123.040 122.820 0.029 0.000 2.302 76 A HA 0.490 4.810 4.320 -0.000 0.000 0.285 76 A C 1.173 178.783 177.584 0.043 0.000 1.105 76 A CA -0.648 51.407 52.037 0.031 0.000 0.816 76 A CB 0.551 19.566 19.000 0.024 0.000 1.067 76 A HN 0.118 nan 8.150 nan 0.000 0.489 77 I N 0.419 121.016 120.570 0.045 0.000 2.333 77 I HA -0.075 4.094 4.170 -0.000 0.000 0.246 77 I C 1.716 177.869 176.117 0.060 0.000 1.106 77 I CA 1.567 62.900 61.300 0.055 0.000 1.411 77 I CB -0.154 37.875 38.000 0.049 0.000 1.082 77 I HN 0.832 nan 8.210 nan 0.000 0.420 78 T N -2.123 112.471 114.554 0.067 0.000 2.862 78 T HA 0.253 4.603 4.350 -0.000 0.000 0.276 78 T C 0.223 174.986 174.700 0.105 0.000 0.974 78 T CA -0.611 61.550 62.100 0.102 0.000 0.966 78 T CB 1.198 70.164 68.868 0.163 0.000 1.072 78 T HN -0.101 nan 8.240 nan 0.000 0.538 79 T N 3.676 118.326 114.554 0.160 0.000 2.832 79 T HA 0.460 4.809 4.350 -0.000 0.000 0.296 79 T C -2.315 172.432 174.700 0.079 0.000 0.968 79 T CA -0.626 61.553 62.100 0.130 0.000 1.107 79 T CB 0.627 69.589 68.868 0.157 0.000 0.916 79 T HN 0.544 nan 8.240 nan 0.000 0.517 80 P HA 0.329 nan 4.420 nan 0.000 0.278 80 P C -0.932 176.326 177.300 -0.071 0.000 1.238 80 P CA -0.584 62.484 63.100 -0.053 0.000 0.794 80 P CB 0.528 32.215 31.700 -0.022 0.000 0.955 81 V N 3.283 123.106 119.914 -0.152 0.000 2.406 81 V HA 0.150 4.270 4.120 -0.000 0.000 0.272 81 V C 0.316 176.364 176.094 -0.077 0.000 1.043 81 V CA -0.450 61.773 62.300 -0.129 0.000 0.915 81 V CB 1.318 33.016 31.823 -0.209 0.000 0.988 81 V HN 0.240 nan 8.190 nan 0.000 0.466 82 V N 5.391 125.279 119.914 -0.044 0.000 2.294 82 V HA 0.301 4.421 4.120 -0.000 0.000 0.272 82 V C 0.364 176.421 176.094 -0.061 0.000 1.027 82 V CA -0.588 61.693 62.300 -0.032 0.000 0.823 82 V CB 0.905 32.741 31.823 0.022 0.000 1.030 82 V HN 0.818 nan 8.190 nan 0.000 0.457 83 N N 3.397 122.051 118.700 -0.076 0.000 2.868 83 N HA 0.213 4.953 4.740 -0.000 0.000 0.252 83 N C -0.119 175.317 175.510 -0.123 0.000 1.130 83 N CA 0.164 53.158 53.050 -0.094 0.000 1.026 83 N CB 1.291 39.730 38.487 -0.081 0.000 1.335 83 N HN 0.626 nan 8.380 nan 0.000 0.516 84 T N -1.062 113.384 114.554 -0.180 0.000 2.909 84 T HA 0.259 4.608 4.350 -0.000 0.000 0.299 84 T C 1.089 175.583 174.700 -0.343 0.000 1.073 84 T CA -0.546 61.392 62.100 -0.270 0.000 0.999 84 T CB 1.054 69.684 68.868 -0.397 0.000 1.098 84 T HN 0.293 nan 8.240 nan 0.000 0.477 85 S N 2.180 117.696 115.700 -0.307 0.000 2.492 85 S HA 0.621 5.091 4.470 -0.000 0.000 0.218 85 S C 0.704 175.084 174.600 -0.366 0.000 1.016 85 S CA 0.301 58.312 58.200 -0.316 0.000 0.916 85 S CB 0.143 63.249 63.200 -0.156 0.000 0.791 85 S HN 1.023 nan 8.310 nan 0.000 0.513 86 A N -0.109 122.503 122.820 -0.347 0.000 2.583 86 A HA 0.785 5.105 4.320 -0.000 0.000 0.289 86 A C -2.057 175.228 177.584 -0.498 0.000 1.151 86 A CA -0.902 51.013 52.037 -0.203 0.000 0.695 86 A CB 0.742 19.805 19.000 0.104 0.000 1.290 86 A HN 0.352 nan 8.150 nan 0.000 0.419 87 Y N -0.260 120.047 120.300 0.011 0.000 2.406 87 Y HA 0.551 5.101 4.550 -0.000 0.000 0.340 87 Y C -0.098 175.681 175.900 -0.201 0.000 0.975 87 Y CA -0.762 57.247 58.100 -0.151 0.000 1.056 87 Y CB 1.569 39.858 38.460 -0.285 0.000 1.210 87 Y HN 0.758 nan 8.280 nan 0.000 0.448 88 F N 0.418 120.317 119.950 -0.085 0.000 2.375 88 F HA 0.879 5.406 4.527 -0.000 0.000 0.317 88 F C -1.384 174.233 175.800 -0.305 0.000 1.124 88 F CA -1.569 56.397 58.000 -0.057 0.000 1.050 88 F CB 0.650 39.660 39.000 0.017 0.000 1.314 88 F HN 0.170 nan 8.300 nan 0.000 0.511 89 F N 0.173 120.299 119.950 0.293 0.000 2.577 89 F HA 0.408 4.935 4.527 -0.000 0.000 0.318 89 F C 1.005 176.990 175.800 0.308 0.000 1.065 89 F CA -0.962 57.129 58.000 0.152 0.000 0.929 89 F CB 1.555 40.599 39.000 0.074 0.000 1.237 89 F HN 0.464 nan 8.300 nan 0.000 0.468 90 N N 0.995 119.924 118.700 0.382 0.000 2.300 90 N HA -0.040 4.699 4.740 -0.000 0.000 0.179 90 N C -0.444 175.186 175.510 0.200 0.000 1.016 90 N CA 0.930 54.150 53.050 0.283 0.000 0.876 90 N CB 0.193 38.801 38.487 0.202 0.000 0.979 90 N HN 0.605 nan 8.380 nan 0.000 0.432 91 K N -2.007 118.508 120.400 0.191 0.000 2.562 91 K HA 0.346 4.666 4.320 -0.000 0.000 0.267 91 K C 0.053 176.710 176.600 0.094 0.000 0.938 91 K CA -0.587 55.773 56.287 0.121 0.000 0.840 91 K CB 0.888 33.440 32.500 0.087 0.000 1.390 91 K HN -0.381 nan 8.250 nan 0.000 0.428 92 T N 0.381 114.965 114.554 0.049 0.000 2.751 92 T HA -0.292 4.058 4.350 -0.000 0.000 0.268 92 T C 1.843 176.544 174.700 0.002 0.000 1.045 92 T CA 2.469 64.570 62.100 0.003 0.000 1.142 92 T CB -0.311 68.557 68.868 -0.000 0.000 0.851 92 T HN 0.747 nan 8.240 nan 0.000 0.474 93 S N 1.220 116.937 115.700 0.029 0.000 2.353 93 S HA -0.215 4.254 4.470 -0.000 0.000 0.222 93 S C 1.962 176.592 174.600 0.050 0.000 1.035 93 S CA 1.762 59.982 58.200 0.032 0.000 1.025 93 S CB -0.371 62.852 63.200 0.039 0.000 0.902 93 S HN 0.646 nan 8.310 nan 0.000 0.440 94 E N 0.447 120.699 120.200 0.088 0.000 2.077 94 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 94 E C 2.127 178.827 176.600 0.167 0.000 0.989 94 E CA 1.248 57.736 56.400 0.148 0.000 0.800 94 E CB -0.359 29.465 29.700 0.206 0.000 0.746 94 E HN 0.507 nan 8.360 nan 0.000 0.452 95 L N 1.272 122.503 121.223 0.013 0.000 2.042 95 L HA -0.186 4.153 4.340 -0.000 0.000 0.210 95 L C 1.991 178.818 176.870 -0.072 0.000 1.076 95 L CA 1.614 56.242 54.840 -0.353 0.000 0.749 95 L CB -0.286 41.404 42.059 -0.616 0.000 0.893 95 L HN 0.108 nan 8.230 nan 0.000 0.432 96 I N -0.510 120.040 120.570 -0.033 0.000 2.252 96 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 96 I C 2.112 178.238 176.117 0.015 0.000 1.102 96 I CA 1.225 62.516 61.300 -0.014 0.000 1.385 96 I CB -0.615 37.376 38.000 -0.015 0.000 1.064 96 I HN 0.277 nan 8.210 nan 0.000 0.414 97 D N 0.905 121.340 120.400 0.058 0.000 2.092 97 D HA -0.246 4.394 4.640 -0.000 0.000 0.193 97 D C 1.933 178.285 176.300 0.087 0.000 0.994 97 D CA 1.470 55.510 54.000 0.067 0.000 0.828 97 D CB -0.447 40.409 40.800 0.093 0.000 0.963 97 D HN 0.318 nan 8.370 nan 0.000 0.450 98 F N 1.946 121.923 119.950 0.045 0.000 2.126 98 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 98 F C 1.877 177.695 175.800 0.030 0.000 1.096 98 F CA 1.320 59.364 58.000 0.073 0.000 1.255 98 F CB -0.020 39.118 39.000 0.229 0.000 0.997 98 F HN -0.238 nan 8.300 nan 0.000 0.479 99 K N 0.752 120.960 120.400 -0.320 0.000 2.209 99 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 99 K C 1.382 177.806 176.600 -0.293 0.000 1.048 99 K CA 1.284 57.315 56.287 -0.427 0.000 0.940 99 K CB -0.450 31.961 32.500 -0.149 0.000 0.729 99 K HN 0.544 nan 8.250 nan 0.000 0.451 100 E N 0.711 120.805 120.200 -0.177 0.000 2.419 100 E HA 0.018 4.368 4.350 -0.000 0.000 0.190 100 E C -0.447 176.084 176.600 -0.114 0.000 1.040 100 E CA -0.160 56.169 56.400 -0.118 0.000 0.900 100 E CB 0.228 29.890 29.700 -0.063 0.000 1.054 100 E HN -0.017 nan 8.360 nan 0.000 0.462 101 K N 0.118 120.415 120.400 -0.172 0.000 3.129 101 K HA -0.221 4.099 4.320 -0.000 0.000 0.273 101 K C 0.699 177.268 176.600 -0.052 0.000 1.123 101 K CA 0.464 56.676 56.287 -0.125 0.000 0.800 101 K CB -1.214 31.224 32.500 -0.104 0.000 1.238 101 K HN 0.125 nan 8.250 nan 0.000 0.492 102 R N -0.549 119.938 120.500 -0.023 0.000 2.335 102 R HA 0.179 4.518 4.340 -0.000 0.000 0.210 102 R C 0.717 177.039 176.300 0.037 0.000 0.892 102 R CA 0.006 56.110 56.100 0.007 0.000 1.048 102 R CB 0.557 30.864 30.300 0.011 0.000 1.067 102 R HN 0.168 nan 8.270 nan 0.000 0.524 103 R N 0.032 120.579 120.500 0.079 0.000 2.837 103 R HA 0.585 4.925 4.340 -0.000 0.000 0.271 103 R C -1.808 174.593 176.300 0.169 0.000 0.993 103 R CA -0.531 55.639 56.100 0.116 0.000 0.931 103 R CB 1.975 32.377 30.300 0.170 0.000 1.206 103 R HN 0.012 nan 8.270 nan 0.000 0.474 104 A N 1.164 124.031 122.820 0.078 0.000 2.324 104 A HA 0.702 5.022 4.320 -0.000 0.000 0.330 104 A C -0.948 176.551 177.584 -0.143 0.000 1.165 104 A CA -0.353 51.694 52.037 0.016 0.000 0.813 104 A CB 1.565 20.507 19.000 -0.097 0.000 1.197 104 A HN 0.662 nan 8.150 nan 0.000 0.484 105 S N 0.252 115.800 115.700 -0.253 0.000 2.680 105 S HA 0.448 4.918 4.470 -0.000 0.000 0.284 105 S C -0.798 173.439 174.600 -0.605 0.000 1.055 105 S CA -0.500 57.300 58.200 -0.666 0.000 0.849 105 S CB -0.018 62.681 63.200 -0.834 0.000 1.068 105 S HN 0.598 nan 8.310 nan 0.000 0.453 106 F N 2.152 121.802 119.950 -0.501 0.000 2.664 106 F HA 0.362 4.889 4.527 -0.000 0.000 0.296 106 F C 2.011 177.766 175.800 -0.074 0.000 1.125 106 F CA 0.887 58.696 58.000 -0.319 0.000 1.444 106 F CB -0.288 38.324 39.000 -0.646 0.000 1.114 106 F HN 0.948 nan 8.300 nan 0.000 0.576 107 E N -0.602 119.544 120.200 -0.090 0.000 4.179 107 E HA -0.400 3.949 4.350 -0.000 0.000 0.195 107 E C -0.304 176.603 176.600 0.512 0.000 1.268 107 E CA 1.928 58.437 56.400 0.181 0.000 2.263 107 E CB -1.248 28.651 29.700 0.332 0.000 1.863 107 E HN 0.307 nan 8.360 nan 0.000 0.334 108 Y N 0.123 120.610 120.300 0.312 0.000 2.468 108 Y HA 0.536 5.086 4.550 -0.000 0.000 0.342 108 Y C 1.007 176.937 175.900 0.050 0.000 1.021 108 Y CA 0.043 58.178 58.100 0.057 0.000 1.079 108 Y CB 1.803 40.067 38.460 -0.326 0.000 1.226 108 Y HN 0.194 nan 8.280 nan 0.000 0.460 109 G N 3.491 111.927 108.800 -0.606 0.000 2.450 109 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 109 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 109 G C 1.506 176.123 174.900 -0.472 0.000 1.130 109 G CA 0.529 45.364 45.100 -0.441 0.000 0.760 109 G HN 0.661 nan 8.290 nan 0.000 0.557 110 R N -0.879 119.151 120.500 -0.783 0.000 2.285 110 R HA -0.025 4.314 4.340 -0.000 0.000 0.213 110 R C 1.084 177.237 176.300 -0.245 0.000 1.068 110 R CA 0.638 56.459 56.100 -0.464 0.000 1.004 110 R CB -0.072 29.993 30.300 -0.391 0.000 0.873 110 R HN 0.505 nan 8.270 nan 0.000 0.467 111 Y N -1.445 118.772 120.300 -0.137 0.000 2.458 111 Y HA 0.401 4.950 4.550 -0.000 0.000 0.256 111 Y C 0.991 176.886 175.900 -0.010 0.000 1.159 111 Y CA -0.032 57.904 58.100 -0.273 0.000 1.261 111 Y CB 0.812 39.139 38.460 -0.221 0.000 1.119 111 Y HN 0.072 nan 8.280 nan 0.000 0.524 112 G N 0.025 108.825 108.800 0.001 0.000 2.352 112 G HA2 0.228 4.188 3.960 -0.000 0.000 0.302 112 G HA3 0.228 4.188 3.960 -0.000 0.000 0.302 112 G C -2.016 172.398 174.900 -0.809 0.000 1.370 112 G CA -0.982 43.901 45.100 -0.362 0.000 0.918 112 G HN 0.042 nan 8.290 nan 0.000 0.610 113 N N 0.015 117.955 118.700 -1.267 0.000 2.647 113 N HA 0.377 5.117 4.740 -0.000 0.000 0.259 113 N C -2.155 172.977 175.510 -0.629 0.000 1.098 113 N CA -0.964 51.603 53.050 -0.804 0.000 0.984 113 N CB 2.941 41.267 38.487 -0.270 0.000 1.683 113 N HN 0.173 nan 8.380 nan 0.000 0.501 114 P HA -0.129 nan 4.420 nan 0.000 0.215 114 P C 1.156 178.469 177.300 0.022 0.000 1.153 114 P CA 1.706 64.850 63.100 0.074 0.000 0.853 114 P CB 0.051 31.857 31.700 0.177 0.000 0.788 115 T N -2.339 112.214 114.554 -0.001 0.000 3.118 115 T HA 0.012 4.362 4.350 -0.000 0.000 0.260 115 T C 1.481 176.180 174.700 -0.001 0.000 1.139 115 T CA 1.380 63.490 62.100 0.018 0.000 1.085 115 T CB -0.761 68.121 68.868 0.023 0.000 0.934 115 T HN 0.042 nan 8.240 nan 0.000 0.518 116 T N 0.820 115.342 114.554 -0.053 0.000 3.021 116 T HA 0.060 4.409 4.350 -0.000 0.000 0.245 116 T C 2.073 176.749 174.700 -0.039 0.000 1.028 116 T CA 1.089 63.154 62.100 -0.057 0.000 1.139 116 T CB -0.141 68.668 68.868 -0.098 0.000 0.884 116 T HN 0.400 nan 8.240 nan 0.000 0.457 117 V N 0.947 120.837 119.914 -0.039 0.000 2.380 117 V HA -0.141 3.979 4.120 -0.000 0.000 0.251 117 V C 2.391 178.502 176.094 0.028 0.000 1.063 117 V CA 1.334 63.648 62.300 0.023 0.000 1.055 117 V CB -1.667 30.221 31.823 0.110 0.000 0.657 117 V HN 0.276 nan 8.190 nan 0.000 0.455 118 V N 0.304 120.234 119.914 0.027 0.000 2.252 118 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 118 V C 2.577 178.661 176.094 -0.017 0.000 1.056 118 V CA 2.624 64.934 62.300 0.018 0.000 1.022 118 V CB -0.769 31.070 31.823 0.026 0.000 0.641 118 V HN 0.592 nan 8.190 nan 0.000 0.445 119 L N -0.110 121.097 121.223 -0.026 0.000 2.093 119 L HA -0.138 4.201 4.340 -0.000 0.000 0.208 119 L C 2.326 179.168 176.870 -0.047 0.000 1.085 119 L CA 1.871 56.682 54.840 -0.049 0.000 0.755 119 L CB -0.714 41.316 42.059 -0.049 0.000 0.904 119 L HN 0.369 nan 8.230 nan 0.000 0.435 120 E N -0.532 119.652 120.200 -0.027 0.000 2.051 120 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 120 E C 2.022 178.613 176.600 -0.015 0.000 0.991 120 E CA 1.597 57.986 56.400 -0.018 0.000 0.799 120 E CB -0.050 29.653 29.700 0.005 0.000 0.748 120 E HN 0.628 nan 8.360 nan 0.000 0.449 121 E N 0.508 120.705 120.200 -0.005 0.000 2.152 121 E HA -0.163 4.186 4.350 -0.000 0.000 0.192 121 E C 2.010 178.574 176.600 -0.059 0.000 0.983 121 E CA 0.588 56.987 56.400 -0.002 0.000 0.818 121 E CB 0.032 29.753 29.700 0.035 0.000 0.758 121 E HN 0.073 nan 8.360 nan 0.000 0.467 122 K N 1.120 121.464 120.400 -0.093 0.000 2.002 122 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 122 K C 2.061 178.585 176.600 -0.126 0.000 1.048 122 K CA 1.160 57.357 56.287 -0.149 0.000 0.930 122 K CB -0.078 32.340 32.500 -0.137 0.000 0.714 122 K HN 0.013 nan 8.250 nan 0.000 0.438 123 I N 0.606 121.117 120.570 -0.098 0.000 2.394 123 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 123 I C 2.157 178.232 176.117 -0.070 0.000 1.136 123 I CA 0.820 62.062 61.300 -0.096 0.000 1.425 123 I CB -0.034 37.910 38.000 -0.094 0.000 1.079 123 I HN 0.163 nan 8.210 nan 0.000 0.425 124 S N 0.383 116.055 115.700 -0.047 0.000 2.382 124 S HA -0.165 4.305 4.470 -0.000 0.000 0.228 124 S C 2.218 176.806 174.600 -0.021 0.000 1.027 124 S CA 1.362 59.550 58.200 -0.020 0.000 0.991 124 S CB -0.226 62.974 63.200 0.000 0.000 0.823 124 S HN 0.558 nan 8.310 nan 0.000 0.469 125 A N 1.138 123.933 122.820 -0.042 0.000 1.898 125 A HA 0.068 4.387 4.320 -0.000 0.000 0.216 125 A C 2.090 179.645 177.584 -0.048 0.000 1.181 125 A CA 0.928 52.942 52.037 -0.038 0.000 0.620 125 A CB -0.632 18.314 19.000 -0.090 0.000 0.819 125 A HN 0.447 nan 8.150 nan 0.000 0.442 126 L N -0.453 120.726 121.223 -0.073 0.000 2.017 126 L HA -0.156 4.183 4.340 -0.000 0.000 0.208 126 L C 2.238 179.080 176.870 -0.046 0.000 1.073 126 L CA 1.339 56.136 54.840 -0.072 0.000 0.745 126 L CB -0.416 41.585 42.059 -0.097 0.000 0.894 126 L HN 0.393 nan 8.230 nan 0.000 0.432 127 E N -0.060 120.118 120.200 -0.035 0.000 2.502 127 E HA 0.015 4.365 4.350 -0.000 0.000 0.194 127 E C 1.212 177.814 176.600 0.004 0.000 1.062 127 E CA 0.701 57.099 56.400 -0.004 0.000 0.867 127 E CB 0.154 29.863 29.700 0.015 0.000 0.888 127 E HN 0.508 nan 8.360 nan 0.000 0.510 128 G N 1.868 110.666 108.800 -0.004 0.000 2.305 128 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.287 128 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.287 128 G C 0.360 175.268 174.900 0.013 0.000 1.036 128 G CA 0.471 45.574 45.100 0.005 0.000 0.887 128 G HN 0.463 nan 8.290 nan 0.000 0.505 129 A N -1.091 121.737 122.820 0.013 0.000 2.264 129 A HA 0.812 5.132 4.320 -0.000 0.000 0.304 129 A C 1.060 178.655 177.584 0.020 0.000 1.100 129 A CA 0.597 52.645 52.037 0.019 0.000 0.839 129 A CB 0.768 19.780 19.000 0.020 0.000 1.121 129 A HN 0.423 nan 8.150 nan 0.000 0.496 130 E N -0.622 119.590 120.200 0.021 0.000 2.230 130 E HA 0.079 4.429 4.350 -0.000 0.000 0.192 130 E C 0.193 176.807 176.600 0.023 0.000 0.987 130 E CA 0.962 57.374 56.400 0.021 0.000 0.841 130 E CB 0.164 29.875 29.700 0.018 0.000 0.783 130 E HN 0.614 nan 8.360 nan 0.000 0.481 131 S N -1.209 114.504 115.700 0.021 0.000 2.558 131 S HA 0.308 4.777 4.470 -0.000 0.000 0.277 131 S C -1.262 173.346 174.600 0.013 0.000 1.143 131 S CA -0.821 57.391 58.200 0.021 0.000 0.865 131 S CB 1.877 65.091 63.200 0.023 0.000 1.102 131 S HN -0.039 nan 8.310 nan 0.000 0.454 132 T N 3.332 117.891 114.554 0.009 0.000 2.876 132 T HA 0.670 5.020 4.350 -0.000 0.000 0.289 132 T C -1.368 173.323 174.700 -0.016 0.000 1.014 132 T CA -0.434 61.663 62.100 -0.005 0.000 0.986 132 T CB 1.365 70.226 68.868 -0.012 0.000 1.021 132 T HN 0.652 nan 8.240 nan 0.000 0.458 133 L N 3.366 124.565 121.223 -0.040 0.000 2.346 133 L HA 0.765 5.105 4.340 -0.000 0.000 0.276 133 L C -1.667 175.139 176.870 -0.107 0.000 1.006 133 L CA -0.643 54.148 54.840 -0.081 0.000 0.817 133 L CB 1.246 43.230 42.059 -0.126 0.000 1.272 133 L HN 0.590 nan 8.230 nan 0.000 0.421 134 L N 5.257 126.410 121.223 -0.117 0.000 2.333 134 L HA 0.600 4.940 4.340 -0.000 0.000 0.280 134 L C -0.335 176.451 176.870 -0.139 0.000 1.004 134 L CA -0.031 54.747 54.840 -0.104 0.000 0.820 134 L CB 1.833 43.857 42.059 -0.058 0.000 1.247 134 L HN 0.748 nan 8.230 nan 0.000 0.416 135 M N 0.906 120.433 119.600 -0.122 0.000 2.826 135 M HA 0.537 5.017 4.480 -0.000 0.000 0.288 135 M C 1.059 177.351 176.300 -0.013 0.000 1.141 135 M CA -0.208 55.051 55.300 -0.068 0.000 0.816 135 M CB 1.311 33.849 32.600 -0.104 0.000 1.704 135 M HN 0.557 nan 8.290 nan 0.000 0.497 136 A N -0.203 122.629 122.820 0.021 0.000 1.930 136 A HA 0.106 4.426 4.320 -0.000 0.000 0.217 136 A C 0.669 178.232 177.584 -0.034 0.000 1.175 136 A CA 1.762 53.797 52.037 -0.002 0.000 0.627 136 A CB -0.485 18.520 19.000 0.010 0.000 0.815 136 A HN 0.794 nan 8.150 nan 0.000 0.443 137 S N -4.872 110.799 115.700 -0.047 0.000 2.587 137 S HA 0.515 4.984 4.470 -0.000 0.000 0.269 137 S C 0.939 175.486 174.600 -0.088 0.000 1.154 137 S CA 0.084 58.241 58.200 -0.072 0.000 0.824 137 S CB 0.829 63.986 63.200 -0.071 0.000 1.118 137 S HN 0.818 nan 8.310 nan 0.000 0.462 138 G N 0.869 109.603 108.800 -0.111 0.000 2.469 138 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.219 138 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.219 138 G C 1.177 176.000 174.900 -0.128 0.000 1.150 138 G CA 1.229 46.255 45.100 -0.123 0.000 0.763 138 G HN 0.540 nan 8.290 nan 0.000 0.561 139 M N 0.220 119.743 119.600 -0.127 0.000 2.149 139 M HA -0.035 4.445 4.480 -0.000 0.000 0.261 139 M C 2.666 178.868 176.300 -0.163 0.000 1.064 139 M CA 0.443 55.667 55.300 -0.127 0.000 1.102 139 M CB -1.539 31.015 32.600 -0.076 0.000 1.369 139 M HN 0.388 nan 8.290 nan 0.000 0.408 140 C N 0.124 119.352 119.300 -0.119 0.000 2.429 140 C HA -0.109 4.351 4.460 -0.000 0.000 0.277 140 C C 2.893 177.810 174.990 -0.121 0.000 1.262 140 C CA 1.286 60.243 59.018 -0.102 0.000 1.733 140 C CB -1.226 26.487 27.740 -0.045 0.000 2.010 140 C HN 0.603 nan 8.230 nan 0.000 0.483 141 A N 0.639 123.388 122.820 -0.119 0.000 1.845 141 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 141 A C 2.332 179.828 177.584 -0.146 0.000 1.195 141 A CA 2.600 54.567 52.037 -0.118 0.000 0.616 141 A CB -1.131 17.815 19.000 -0.090 0.000 0.832 141 A HN 0.703 nan 8.150 nan 0.000 0.443 142 S N -0.283 115.312 115.700 -0.176 0.000 2.359 142 S HA -0.178 4.291 4.470 -0.000 0.000 0.224 142 S C 1.994 176.371 174.600 -0.372 0.000 1.035 142 S CA 1.857 59.897 58.200 -0.268 0.000 1.018 142 S CB -1.087 61.951 63.200 -0.269 0.000 0.876 142 S HN 0.615 nan 8.310 nan 0.000 0.448 143 T N 2.569 116.844 114.554 -0.465 0.000 2.580 143 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 143 T C 1.990 176.501 174.700 -0.314 0.000 1.063 143 T CA 1.699 63.378 62.100 -0.701 0.000 1.170 143 T CB -0.646 67.821 68.868 -0.668 0.000 0.863 143 T HN 0.217 nan 8.240 nan 0.000 0.418 144 V N 2.228 122.037 119.914 -0.175 0.000 2.332 144 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 144 V C 2.489 178.553 176.094 -0.050 0.000 1.055 144 V CA 1.915 64.180 62.300 -0.058 0.000 1.038 144 V CB -0.688 31.127 31.823 -0.013 0.000 0.651 144 V HN 0.524 nan 8.190 nan 0.000 0.450 145 M N -0.574 118.972 119.600 -0.090 0.000 2.117 145 M HA -0.178 4.302 4.480 -0.000 0.000 0.262 145 M C 2.159 178.427 176.300 -0.053 0.000 1.065 145 M CA 2.100 57.359 55.300 -0.069 0.000 1.114 145 M CB -0.333 32.216 32.600 -0.085 0.000 1.361 145 M HN 0.301 nan 8.290 nan 0.000 0.408 146 L N 0.368 121.543 121.223 -0.080 0.000 2.005 146 L HA -0.229 4.110 4.340 -0.000 0.000 0.207 146 L C 2.522 179.428 176.870 0.060 0.000 1.072 146 L CA 1.118 55.951 54.840 -0.013 0.000 0.744 146 L CB -0.737 41.356 42.059 0.057 0.000 0.895 146 L HN 0.344 nan 8.230 nan 0.000 0.433 147 L N -0.523 120.764 121.223 0.107 0.000 2.187 147 L HA -0.229 4.110 4.340 -0.000 0.000 0.213 147 L C 2.641 179.547 176.870 0.059 0.000 1.100 147 L CA 1.107 56.014 54.840 0.112 0.000 0.765 147 L CB -0.539 41.603 42.059 0.139 0.000 0.904 147 L HN 0.290 nan 8.230 nan 0.000 0.437 148 A N -0.691 122.152 122.820 0.037 0.000 1.943 148 A HA 0.047 4.367 4.320 -0.000 0.000 0.213 148 A C 2.104 179.702 177.584 0.024 0.000 1.181 148 A CA 0.653 52.706 52.037 0.027 0.000 0.653 148 A CB -0.164 18.845 19.000 0.016 0.000 0.833 148 A HN 0.327 nan 8.150 nan 0.000 0.451 149 L N -0.408 120.828 121.223 0.022 0.000 2.253 149 L HA 0.104 4.443 4.340 -0.000 0.000 0.205 149 L C 0.109 177.000 176.870 0.035 0.000 1.078 149 L CA 0.092 54.949 54.840 0.028 0.000 0.805 149 L CB -0.044 42.032 42.059 0.029 0.000 0.963 149 L HN 0.036 nan 8.230 nan 0.000 0.459 150 V N 2.196 122.130 119.914 0.034 0.000 2.455 150 V HA 0.197 4.317 4.120 -0.000 0.000 0.273 150 V C -1.955 174.159 176.094 0.033 0.000 1.045 150 V CA -1.331 60.990 62.300 0.036 0.000 0.976 150 V CB 0.522 32.363 31.823 0.029 0.000 0.993 150 V HN 0.051 nan 8.190 nan 0.000 0.475 151 P HA 0.402 nan 4.420 nan 0.000 0.278 151 P C -0.427 176.889 177.300 0.027 0.000 1.258 151 P CA -0.536 62.582 63.100 0.031 0.000 0.811 151 P CB 0.700 32.419 31.700 0.033 0.000 1.063 152 A N 0.647 123.480 122.820 0.022 0.000 2.531 152 A HA 0.417 4.737 4.320 -0.000 0.000 0.236 152 A C 1.502 179.100 177.584 0.024 0.000 1.062 152 A CA 0.708 52.755 52.037 0.017 0.000 0.760 152 A CB -1.563 17.445 19.000 0.013 0.000 0.995 152 A HN 0.913 nan 8.150 nan 0.000 0.501 153 G N 1.243 110.058 108.800 0.024 0.000 2.189 153 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.267 153 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.267 153 G C 0.973 175.907 174.900 0.057 0.000 0.975 153 G CA 0.915 46.036 45.100 0.036 0.000 0.644 153 G HN 1.949 nan 8.290 nan 0.000 0.537 154 G N -1.083 107.751 108.800 0.057 0.000 2.599 154 G HA2 0.516 4.476 3.960 -0.000 0.000 0.264 154 G HA3 0.516 4.476 3.960 -0.000 0.000 0.264 154 G C -0.400 174.575 174.900 0.125 0.000 1.200 154 G CA 0.217 45.368 45.100 0.084 0.000 0.896 154 G HN 0.736 nan 8.290 nan 0.000 0.536 155 H N -1.091 118.004 119.070 0.043 0.000 2.569 155 H HA 0.687 5.242 4.556 -0.000 0.000 0.357 155 H C -0.659 174.713 175.328 0.073 0.000 1.153 155 H CA -0.745 55.334 56.048 0.052 0.000 1.193 155 H CB 1.456 31.248 29.762 0.051 0.000 1.602 155 H HN 0.315 nan 8.280 nan 0.000 0.523 156 I N 4.052 124.332 120.570 -0.483 0.000 2.892 156 I HA 0.447 4.617 4.170 -0.000 0.000 0.306 156 I C -1.124 174.872 176.117 -0.203 0.000 1.078 156 I CA -1.116 60.066 61.300 -0.197 0.000 1.032 156 I CB 2.086 40.028 38.000 -0.096 0.000 1.229 156 I HN 0.357 nan 8.210 nan 0.000 0.435 157 V N 3.555 123.529 119.914 0.100 0.000 2.577 157 V HA 0.600 4.719 4.120 -0.000 0.000 0.303 157 V C -0.320 175.987 176.094 0.355 0.000 1.042 157 V CA -0.355 62.092 62.300 0.244 0.000 0.872 157 V CB 1.873 33.903 31.823 0.344 0.000 0.998 157 V HN 0.908 nan 8.190 nan 0.000 0.423 158 T N -0.233 114.485 114.554 0.272 0.000 2.812 158 T HA 0.698 5.047 4.350 -0.000 0.000 0.294 158 T C -0.083 174.744 174.700 0.212 0.000 1.159 158 T CA -0.271 61.954 62.100 0.207 0.000 1.008 158 T CB 1.928 70.904 68.868 0.180 0.000 1.289 158 T HN 0.794 nan 8.240 nan 0.000 0.514 159 T N -1.683 112.950 114.554 0.133 0.000 2.862 159 T HA 0.437 4.787 4.350 -0.000 0.000 0.276 159 T C 1.497 176.227 174.700 0.050 0.000 0.974 159 T CA 0.194 62.361 62.100 0.112 0.000 0.966 159 T CB 0.630 69.548 68.868 0.083 0.000 1.072 159 T HN 0.930 nan 8.240 nan 0.000 0.538 160 T N -2.090 112.476 114.554 0.020 0.000 3.067 160 T HA 0.090 4.440 4.350 -0.000 0.000 0.261 160 T C 0.796 175.378 174.700 -0.197 0.000 1.110 160 T CA 0.585 62.622 62.100 -0.105 0.000 1.113 160 T CB -0.364 68.495 68.868 -0.015 0.000 0.917 160 T HN 0.614 nan 8.240 nan 0.000 0.499 161 D N 0.437 120.807 120.400 -0.049 0.000 2.328 161 D HA 0.228 4.868 4.640 -0.000 0.000 0.221 161 D C 0.555 176.872 176.300 0.028 0.000 1.072 161 D CA -0.300 53.699 54.000 -0.002 0.000 0.850 161 D CB -0.422 40.420 40.800 0.069 0.000 0.922 161 D HN 0.410 nan 8.370 nan 0.000 0.516 162 C N 1.240 120.554 119.300 0.023 0.000 2.674 162 C HA -0.116 4.344 4.460 -0.000 0.000 0.405 162 C C 0.629 175.713 174.990 0.157 0.000 1.285 162 C CA -0.340 58.739 59.018 0.102 0.000 1.845 162 C CB -0.494 27.320 27.740 0.124 0.000 2.689 162 C HN 0.367 nan 8.230 nan 0.000 0.643 163 Y N 4.534 124.900 120.300 0.110 0.000 2.717 163 Y HA 0.165 4.714 4.550 -0.000 0.000 0.330 163 Y C 1.423 177.374 175.900 0.086 0.000 1.217 163 Y CA 0.821 58.989 58.100 0.113 0.000 1.506 163 Y CB 0.244 38.779 38.460 0.126 0.000 1.268 163 Y HN 0.867 nan 8.280 nan 0.000 0.561 164 R N 3.709 123.916 120.500 -0.488 0.000 2.171 164 R HA -0.302 4.038 4.340 -0.000 0.000 0.232 164 R C 1.991 178.110 176.300 -0.302 0.000 1.116 164 R CA 2.824 58.686 56.100 -0.397 0.000 0.901 164 R CB -0.276 29.692 30.300 -0.553 0.000 0.850 164 R HN 0.786 nan 8.270 nan 0.000 0.431 165 K N -0.755 119.370 120.400 -0.459 0.000 2.107 165 K HA -0.164 4.156 4.320 -0.000 0.000 0.211 165 K C 2.058 178.711 176.600 0.089 0.000 1.049 165 K CA 2.513 58.741 56.287 -0.098 0.000 0.927 165 K CB -0.480 32.055 32.500 0.058 0.000 0.714 165 K HN 0.390 nan 8.250 nan 0.000 0.452 166 T N -0.282 114.398 114.554 0.209 0.000 2.788 166 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 166 T C 1.793 176.609 174.700 0.193 0.000 1.044 166 T CA 1.567 63.801 62.100 0.224 0.000 1.139 166 T CB -0.221 68.833 68.868 0.310 0.000 0.867 166 T HN 0.221 nan 8.240 nan 0.000 0.454 167 R N 1.010 121.588 120.500 0.129 0.000 2.081 167 R HA 0.038 4.378 4.340 -0.000 0.000 0.235 167 R C 2.240 178.591 176.300 0.086 0.000 1.131 167 R CA 1.313 57.471 56.100 0.095 0.000 0.960 167 R CB -0.652 29.674 30.300 0.044 0.000 0.856 167 R HN 0.407 nan 8.270 nan 0.000 0.436 168 I N -0.075 120.538 120.570 0.072 0.000 2.226 168 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 168 I C 2.029 178.200 176.117 0.089 0.000 1.100 168 I CA 1.260 62.597 61.300 0.062 0.000 1.374 168 I CB -0.380 37.645 38.000 0.042 0.000 1.057 168 I HN 0.187 nan 8.210 nan 0.000 0.413 169 F N 1.918 121.864 119.950 -0.007 0.000 2.102 169 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 169 F C 2.270 178.059 175.800 -0.020 0.000 1.105 169 F CA 1.737 59.728 58.000 -0.014 0.000 1.239 169 F CB -0.223 38.764 39.000 -0.022 0.000 0.991 169 F HN -0.106 nan 8.300 nan 0.000 0.474 170 I N -0.132 120.462 120.570 0.039 0.000 2.493 170 I HA -0.191 3.979 4.170 -0.000 0.000 0.254 170 I C 1.677 177.739 176.117 -0.092 0.000 1.160 170 I CA 1.314 62.574 61.300 -0.066 0.000 1.445 170 I CB -0.527 37.502 38.000 0.049 0.000 1.086 170 I HN 0.220 nan 8.210 nan 0.000 0.433 171 E N -0.096 120.078 120.200 -0.043 0.000 2.474 171 E HA -0.019 4.330 4.350 -0.000 0.000 0.195 171 E C 1.536 178.107 176.600 -0.049 0.000 1.039 171 E CA 0.873 57.257 56.400 -0.027 0.000 0.881 171 E CB 0.385 30.097 29.700 0.020 0.000 0.970 171 E HN 0.556 nan 8.360 nan 0.000 0.486 172 T N -3.034 111.463 114.554 -0.095 0.000 3.051 172 T HA 0.147 4.497 4.350 -0.000 0.000 0.254 172 T C 1.496 176.110 174.700 -0.144 0.000 0.916 172 T CA -0.266 61.782 62.100 -0.087 0.000 0.894 172 T CB 0.208 69.050 68.868 -0.044 0.000 1.251 172 T HN -0.092 nan 8.240 nan 0.000 0.517 173 I N 1.395 121.795 120.570 -0.283 0.000 2.900 173 I HA 0.332 4.501 4.170 -0.000 0.000 0.251 173 I C 2.444 178.341 176.117 -0.367 0.000 1.102 173 I CA 0.361 61.446 61.300 -0.360 0.000 1.457 173 I CB -1.239 36.398 38.000 -0.605 0.000 1.285 173 I HN 0.186 nan 8.210 nan 0.000 0.459 174 L N 2.007 122.921 121.223 -0.515 0.000 2.081 174 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 174 L C -0.289 176.481 176.870 -0.166 0.000 1.080 174 L CA 1.728 56.374 54.840 -0.324 0.000 0.754 174 L CB -2.194 39.689 42.059 -0.293 0.000 0.893 174 L HN 0.200 nan 8.230 nan 0.000 0.433 175 P HA -0.186 nan 4.420 nan 0.000 0.221 175 P C 1.138 178.402 177.300 -0.059 0.000 1.145 175 P CA 1.374 64.430 63.100 -0.073 0.000 0.795 175 P CB -0.087 31.578 31.700 -0.058 0.000 0.775 176 K N -0.437 119.917 120.400 -0.078 0.000 2.211 176 K HA 0.023 4.342 4.320 -0.000 0.000 0.203 176 K C 1.846 178.423 176.600 -0.039 0.000 1.050 176 K CA 1.100 57.355 56.287 -0.053 0.000 0.945 176 K CB -0.243 32.221 32.500 -0.060 0.000 0.732 176 K HN 0.278 nan 8.250 nan 0.000 0.451 177 M N -0.503 119.069 119.600 -0.047 0.000 2.453 177 M HA 0.181 4.660 4.480 -0.000 0.000 0.239 177 M C 0.733 177.024 176.300 -0.014 0.000 1.151 177 M CA 0.398 55.682 55.300 -0.026 0.000 0.989 177 M CB 0.689 33.273 32.600 -0.027 0.000 1.548 177 M HN 0.293 nan 8.290 nan 0.000 0.479 178 G N 2.266 111.056 108.800 -0.016 0.000 2.148 178 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.254 178 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.254 178 G C 0.041 174.947 174.900 0.010 0.000 0.981 178 G CA -0.178 44.922 45.100 0.000 0.000 0.670 178 G HN 0.517 nan 8.290 nan 0.000 0.528 179 I N 1.977 122.541 120.570 -0.009 0.000 2.436 179 I HA 0.350 4.519 4.170 -0.000 0.000 0.289 179 I C 1.136 177.250 176.117 -0.005 0.000 1.083 179 I CA 0.446 61.744 61.300 -0.005 0.000 1.372 179 I CB 1.144 39.123 38.000 -0.034 0.000 1.408 179 I HN 0.194 nan 8.210 nan 0.000 0.516 180 T N 5.265 119.848 114.554 0.048 0.000 2.934 180 T HA 0.824 5.173 4.350 -0.000 0.000 0.283 180 T C -0.485 174.137 174.700 -0.130 0.000 1.005 180 T CA -0.501 61.646 62.100 0.078 0.000 1.041 180 T CB 1.285 70.300 68.868 0.246 0.000 1.042 180 T HN 0.674 nan 8.240 nan 0.000 0.505 181 A N 2.043 124.782 122.820 -0.134 0.000 2.515 181 A HA 0.668 4.988 4.320 -0.000 0.000 0.298 181 A C -0.330 177.227 177.584 -0.046 0.000 1.059 181 A CA -0.753 51.089 52.037 -0.325 0.000 0.698 181 A CB 1.837 20.758 19.000 -0.131 0.000 1.289 181 A HN 0.775 nan 8.150 nan 0.000 0.404 182 T N 1.571 116.116 114.554 -0.015 0.000 2.770 182 T HA 0.511 4.861 4.350 -0.000 0.000 0.283 182 T C -0.626 174.162 174.700 0.147 0.000 0.988 182 T CA -0.175 62.044 62.100 0.199 0.000 0.957 182 T CB 0.941 70.028 68.868 0.364 0.000 0.930 182 T HN 0.500 nan 8.240 nan 0.000 0.443 183 V N 6.490 126.487 119.914 0.138 0.000 2.350 183 V HA 0.525 4.645 4.120 -0.000 0.000 0.276 183 V C 0.297 176.472 176.094 0.135 0.000 1.028 183 V CA -0.702 61.680 62.300 0.136 0.000 0.860 183 V CB 0.384 32.285 31.823 0.130 0.000 0.990 183 V HN 0.789 nan 8.190 nan 0.000 0.453 184 I N 0.659 121.313 120.570 0.140 0.000 3.133 184 I HA 0.682 4.852 4.170 -0.000 0.000 0.311 184 I C -0.221 175.962 176.117 0.110 0.000 1.072 184 I CA -0.835 60.535 61.300 0.115 0.000 1.015 184 I CB 1.832 39.890 38.000 0.096 0.000 1.233 184 I HN 0.446 nan 8.210 nan 0.000 0.473 185 D N 2.328 122.780 120.400 0.086 0.000 2.302 185 D HA 0.249 4.888 4.640 -0.000 0.000 0.248 185 D C -1.863 174.485 176.300 0.079 0.000 1.094 185 D CA -1.673 52.372 54.000 0.076 0.000 0.897 185 D CB 2.083 42.916 40.800 0.056 0.000 1.200 185 D HN 0.309 nan 8.370 nan 0.000 0.429 186 P HA -0.173 nan 4.420 nan 0.000 0.217 186 P C 0.665 178.009 177.300 0.073 0.000 1.151 186 P CA 1.674 64.828 63.100 0.090 0.000 0.849 186 P CB 0.223 31.966 31.700 0.072 0.000 0.787 187 A N -1.197 121.655 122.820 0.052 0.000 1.943 187 A HA -0.043 4.277 4.320 -0.000 0.000 0.213 187 A C 1.308 178.911 177.584 0.031 0.000 1.181 187 A CA 0.340 52.403 52.037 0.043 0.000 0.653 187 A CB -1.075 17.950 19.000 0.042 0.000 0.833 187 A HN 0.049 nan 8.150 nan 0.000 0.451 188 D N 1.057 121.474 120.400 0.029 0.000 2.449 188 D HA 0.077 4.717 4.640 -0.000 0.000 0.278 188 D C 1.033 177.329 176.300 -0.006 0.000 1.417 188 D CA 0.241 54.251 54.000 0.016 0.000 1.192 188 D CB 0.349 41.164 40.800 0.024 0.000 1.129 188 D HN 0.078 nan 8.370 nan 0.000 0.539 189 V N 3.477 123.384 119.914 -0.013 0.000 2.719 189 V HA -0.046 4.074 4.120 -0.000 0.000 0.252 189 V C 2.471 178.539 176.094 -0.044 0.000 1.065 189 V CA 1.525 63.799 62.300 -0.042 0.000 1.086 189 V CB -0.230 31.576 31.823 -0.029 0.000 0.700 189 V HN 0.603 nan 8.190 nan 0.000 0.467 190 G N 0.219 109.005 108.800 -0.022 0.000 2.418 190 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 190 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 190 G C 1.784 176.672 174.900 -0.020 0.000 1.158 190 G CA 1.026 46.114 45.100 -0.018 0.000 0.771 190 G HN 0.572 nan 8.290 nan 0.000 0.545 191 A N 0.511 123.323 122.820 -0.013 0.000 1.908 191 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 191 A C 2.380 179.951 177.584 -0.022 0.000 1.181 191 A CA 1.778 53.813 52.037 -0.004 0.000 0.627 191 A CB -0.489 18.520 19.000 0.015 0.000 0.818 191 A HN 0.481 nan 8.150 nan 0.000 0.445 192 L N -0.132 121.051 121.223 -0.066 0.000 2.017 192 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 192 L C 2.321 179.131 176.870 -0.099 0.000 1.073 192 L CA 2.716 57.475 54.840 -0.135 0.000 0.745 192 L CB -0.535 41.356 42.059 -0.280 0.000 0.894 192 L HN 0.589 nan 8.230 nan 0.000 0.432 193 E N -0.894 119.259 120.200 -0.079 0.000 2.110 193 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 193 E C 2.159 178.741 176.600 -0.030 0.000 0.988 193 E CA 1.356 57.724 56.400 -0.053 0.000 0.804 193 E CB -0.166 29.509 29.700 -0.042 0.000 0.745 193 E HN 0.469 nan 8.360 nan 0.000 0.458 194 L N 0.799 122.009 121.223 -0.022 0.000 1.988 194 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 194 L C 2.301 179.166 176.870 -0.007 0.000 1.071 194 L CA 2.276 57.110 54.840 -0.011 0.000 0.744 194 L CB -0.871 41.186 42.059 -0.004 0.000 0.893 194 L HN 0.127 nan 8.230 nan 0.000 0.433 195 A N -0.605 122.216 122.820 0.002 0.000 1.940 195 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 195 A C 2.164 179.756 177.584 0.014 0.000 1.176 195 A CA 1.793 53.841 52.037 0.019 0.000 0.631 195 A CB -0.973 18.067 19.000 0.067 0.000 0.814 195 A HN 0.456 nan 8.150 nan 0.000 0.446 196 L N 0.121 121.346 121.223 0.003 0.000 2.187 196 L HA -0.126 4.214 4.340 -0.000 0.000 0.213 196 L C 1.772 178.645 176.870 0.005 0.000 1.100 196 L CA 1.598 56.442 54.840 0.007 0.000 0.765 196 L CB -1.208 40.840 42.059 -0.018 0.000 0.904 196 L HN 0.455 nan 8.230 nan 0.000 0.437 197 N N -1.547 117.151 118.700 -0.005 0.000 2.439 197 N HA -0.028 4.711 4.740 -0.000 0.000 0.176 197 N C 1.579 177.080 175.510 -0.014 0.000 1.029 197 N CA 0.278 53.324 53.050 -0.006 0.000 0.886 197 N CB 0.311 38.793 38.487 -0.007 0.000 1.057 197 N HN 0.463 nan 8.380 nan 0.000 0.437 198 Q N 1.174 120.960 119.800 -0.023 0.000 1.889 198 Q HA -0.055 4.284 4.340 -0.000 0.000 0.211 198 Q C 0.234 176.199 176.000 -0.060 0.000 0.988 198 Q CA 1.186 56.966 55.803 -0.038 0.000 0.861 198 Q CB -0.191 28.520 28.738 -0.045 0.000 0.922 198 Q HN 0.113 nan 8.270 nan 0.000 0.425 199 K N 0.991 121.328 120.400 -0.104 0.000 2.109 199 K HA 0.212 4.531 4.320 -0.000 0.000 0.243 199 K C -0.273 176.289 176.600 -0.063 0.000 1.006 199 K CA -0.417 55.779 56.287 -0.152 0.000 0.917 199 K CB 0.715 32.960 32.500 -0.425 0.000 1.081 199 K HN -0.113 nan 8.250 nan 0.000 0.468 200 K N 1.984 122.368 120.400 -0.027 0.000 2.206 200 K HA 0.143 4.463 4.320 -0.000 0.000 0.268 200 K C -0.915 175.746 176.600 0.102 0.000 1.111 200 K CA -0.296 56.012 56.287 0.036 0.000 0.955 200 K CB 0.179 32.701 32.500 0.036 0.000 1.406 200 K HN 0.338 nan 8.250 nan 0.000 0.427 201 V N 4.274 124.267 119.914 0.132 0.000 2.585 201 V HA -0.061 4.059 4.120 -0.000 0.000 0.296 201 V C 1.121 177.309 176.094 0.156 0.000 1.035 201 V CA 0.275 62.698 62.300 0.206 0.000 1.084 201 V CB 0.903 32.843 31.823 0.196 0.000 0.953 201 V HN 0.780 nan 8.190 nan 0.000 0.483 202 N N 2.676 121.469 118.700 0.156 0.000 2.368 202 N HA 0.326 5.066 4.740 -0.000 0.000 0.178 202 N C -0.071 175.517 175.510 0.131 0.000 1.021 202 N CA 0.225 53.348 53.050 0.121 0.000 0.875 202 N CB 0.442 38.988 38.487 0.099 0.000 1.020 202 N HN 0.654 nan 8.380 nan 0.000 0.433 203 L N -0.977 120.335 121.223 0.149 0.000 2.549 203 L HA 0.454 4.794 4.340 -0.000 0.000 0.259 203 L C -1.979 175.037 176.870 0.243 0.000 0.934 203 L CA -0.920 54.025 54.840 0.176 0.000 0.865 203 L CB 1.407 43.544 42.059 0.130 0.000 1.352 203 L HN -0.134 nan 8.230 nan 0.000 0.410 204 F N 5.352 125.367 119.950 0.109 0.000 2.404 204 F HA 0.639 5.165 4.527 -0.000 0.000 0.354 204 F C -1.519 174.376 175.800 0.159 0.000 1.122 204 F CA -1.049 57.014 58.000 0.106 0.000 1.080 204 F CB 1.232 40.265 39.000 0.054 0.000 1.131 204 F HN 0.432 nan 8.300 nan 0.000 0.471 205 F N 5.865 125.487 119.950 -0.547 0.000 2.520 205 F HA 0.691 5.218 4.527 -0.000 0.000 0.322 205 F C -0.713 174.696 175.800 -0.652 0.000 1.103 205 F CA -0.107 57.591 58.000 -0.504 0.000 0.926 205 F CB 1.730 40.611 39.000 -0.197 0.000 1.154 205 F HN 0.639 nan 8.300 nan 0.000 0.453 206 T N 4.369 118.069 114.554 -1.424 0.000 2.775 206 T HA 0.338 4.688 4.350 -0.000 0.000 0.320 206 T C -1.920 172.284 174.700 -0.826 0.000 1.597 206 T CA -0.765 60.720 62.100 -1.025 0.000 1.022 206 T CB 1.364 69.844 68.868 -0.647 0.000 1.485 206 T HN 0.791 nan 8.240 nan 0.000 0.494 207 E N 0.787 120.709 120.200 -0.463 0.000 2.235 207 E HA 0.709 5.059 4.350 -0.000 0.000 0.265 207 E C -1.111 175.422 176.600 -0.113 0.000 0.940 207 E CA -1.026 55.225 56.400 -0.247 0.000 0.819 207 E CB 2.012 31.660 29.700 -0.088 0.000 1.206 207 E HN 0.466 nan 8.360 nan 0.000 0.409 208 S N 1.936 117.604 115.700 -0.053 0.000 2.599 208 S HA 0.334 4.803 4.470 -0.000 0.000 0.269 208 S C -2.855 171.753 174.600 0.013 0.000 1.135 208 S CA -1.036 57.153 58.200 -0.020 0.000 1.027 208 S CB 1.105 64.286 63.200 -0.032 0.000 1.129 208 S HN 0.318 nan 8.310 nan 0.000 0.458 209 P HA 0.209 nan 4.420 nan 0.000 0.270 209 P C -0.099 177.167 177.300 -0.057 0.000 1.227 209 P CA -0.020 63.044 63.100 -0.059 0.000 0.788 209 P CB 0.437 32.036 31.700 -0.169 0.000 0.926 210 T N 0.625 115.112 114.554 -0.112 0.000 2.902 210 T HA 0.319 4.669 4.350 -0.000 0.000 0.280 210 T C -0.141 174.420 174.700 -0.231 0.000 0.992 210 T CA -0.318 61.744 62.100 -0.064 0.000 1.015 210 T CB 0.048 68.922 68.868 0.011 0.000 1.044 210 T HN 0.356 nan 8.240 nan 0.000 0.520 211 N N 1.251 119.939 118.700 -0.021 0.000 2.372 211 N HA 0.470 5.210 4.740 -0.000 0.000 0.291 211 N C -2.121 173.316 175.510 -0.122 0.000 1.024 211 N CA -1.894 51.138 53.050 -0.030 0.000 0.873 211 N CB 1.853 40.589 38.487 0.415 0.000 1.206 211 N HN 0.197 nan 8.380 nan 0.000 0.486 212 P HA 0.212 nan 4.420 nan 0.000 0.275 212 P C -0.270 176.654 177.300 -0.626 0.000 1.310 212 P CA 0.083 62.880 63.100 -0.505 0.000 0.904 212 P CB 0.088 31.468 31.700 -0.534 0.000 1.381 213 F N 0.396 120.178 119.950 -0.280 0.000 2.731 213 F HA 0.256 4.783 4.527 -0.000 0.000 0.304 213 F C 1.227 176.992 175.800 -0.059 0.000 1.133 213 F CA -0.458 57.357 58.000 -0.307 0.000 1.380 213 F CB -1.001 37.793 39.000 -0.343 0.000 1.079 213 F HN -0.292 nan 8.300 nan 0.000 0.550 214 L N 0.375 121.546 121.223 -0.086 0.000 3.941 214 L HA -0.317 4.023 4.340 -0.000 0.000 0.455 214 L C 0.459 177.392 176.870 0.104 0.000 1.179 214 L CA 0.171 54.927 54.840 -0.139 0.000 0.782 214 L CB -1.407 40.542 42.059 -0.184 0.000 1.679 214 L HN 0.125 nan 8.230 nan 0.000 0.871 215 R N -0.310 120.279 120.500 0.149 0.000 2.543 215 R HA 0.394 4.734 4.340 -0.000 0.000 0.277 215 R C 0.060 176.426 176.300 0.111 0.000 1.074 215 R CA -0.182 56.040 56.100 0.204 0.000 1.076 215 R CB 0.854 31.229 30.300 0.124 0.000 0.993 215 R HN 0.246 nan 8.270 nan 0.000 0.459 216 C N 1.496 120.875 119.300 0.133 0.000 2.454 216 C HA 0.631 5.091 4.460 -0.000 0.000 0.336 216 C C 0.111 175.122 174.990 0.035 0.000 1.189 216 C CA -0.709 58.336 59.018 0.045 0.000 1.877 216 C CB 1.933 29.679 27.740 0.010 0.000 2.348 216 C HN 0.457 nan 8.230 nan 0.000 0.508 217 V N 1.657 121.584 119.914 0.022 0.000 2.540 217 V HA 0.264 4.384 4.120 -0.000 0.000 0.302 217 V C -0.240 175.865 176.094 0.018 0.000 1.035 217 V CA -0.198 62.126 62.300 0.040 0.000 0.873 217 V CB 1.776 33.653 31.823 0.090 0.000 0.992 217 V HN 0.892 nan 8.190 nan 0.000 0.428 218 D N 4.093 124.498 120.400 0.008 0.000 2.429 218 D HA 0.101 4.741 4.640 -0.000 0.000 0.253 218 D C 1.193 177.500 176.300 0.013 0.000 1.294 218 D CA 0.362 54.360 54.000 -0.003 0.000 1.063 218 D CB 0.353 41.151 40.800 -0.003 0.000 1.096 218 D HN 0.493 nan 8.370 nan 0.000 0.516 219 I N 2.064 122.643 120.570 0.015 0.000 2.118 219 I HA -0.292 3.878 4.170 -0.000 0.000 0.241 219 I C 2.389 178.510 176.117 0.008 0.000 1.070 219 I CA 1.102 62.415 61.300 0.022 0.000 1.327 219 I CB -0.129 37.878 38.000 0.011 0.000 1.034 219 I HN 0.451 nan 8.210 nan 0.000 0.405 220 E N 0.691 120.893 120.200 0.004 0.000 2.049 220 E HA -0.297 4.053 4.350 -0.000 0.000 0.198 220 E C 2.185 178.781 176.600 -0.008 0.000 1.007 220 E CA 1.850 58.251 56.400 0.002 0.000 0.809 220 E CB -0.106 29.598 29.700 0.007 0.000 0.749 220 E HN 0.318 nan 8.360 nan 0.000 0.450 221 L N 0.402 121.620 121.223 -0.008 0.000 1.961 221 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 221 L C 2.439 179.282 176.870 -0.045 0.000 1.072 221 L CA 1.455 56.284 54.840 -0.018 0.000 0.749 221 L CB -0.873 41.179 42.059 -0.011 0.000 0.889 221 L HN -0.002 nan 8.230 nan 0.000 0.432 222 V N -0.275 119.611 119.914 -0.047 0.000 2.278 222 V HA -0.387 3.733 4.120 -0.000 0.000 0.251 222 V C 2.667 178.695 176.094 -0.110 0.000 1.062 222 V CA 2.178 64.424 62.300 -0.090 0.000 1.038 222 V CB -0.727 31.089 31.823 -0.010 0.000 0.646 222 V HN 0.628 nan 8.190 nan 0.000 0.447 223 S N -1.149 114.490 115.700 -0.102 0.000 2.359 223 S HA -0.284 4.186 4.470 -0.000 0.000 0.224 223 S C 1.984 176.392 174.600 -0.320 0.000 1.035 223 S CA 1.970 60.011 58.200 -0.266 0.000 1.018 223 S CB -0.326 62.761 63.200 -0.188 0.000 0.876 223 S HN 0.562 nan 8.310 nan 0.000 0.448 224 K N 0.899 121.226 120.400 -0.122 0.000 2.032 224 K HA -0.038 4.282 4.320 -0.000 0.000 0.209 224 K C 1.990 178.572 176.600 -0.031 0.000 1.048 224 K CA 1.164 57.429 56.287 -0.036 0.000 0.927 224 K CB -0.298 32.198 32.500 -0.006 0.000 0.712 224 K HN 0.276 nan 8.250 nan 0.000 0.441 225 L N 0.092 121.278 121.223 -0.062 0.000 2.017 225 L HA -0.274 4.066 4.340 -0.000 0.000 0.208 225 L C 2.638 179.481 176.870 -0.044 0.000 1.073 225 L CA 1.142 55.950 54.840 -0.054 0.000 0.745 225 L CB -0.725 41.281 42.059 -0.087 0.000 0.894 225 L HN 0.372 nan 8.230 nan 0.000 0.432 226 C N -0.788 118.462 119.300 -0.083 0.000 2.436 226 C HA -0.176 4.283 4.460 -0.000 0.000 0.277 226 C C 2.621 177.658 174.990 0.078 0.000 1.241 226 C CA 0.622 59.623 59.018 -0.029 0.000 1.721 226 C CB -1.286 26.428 27.740 -0.043 0.000 2.043 226 C HN 0.508 nan 8.230 nan 0.000 0.472 227 H N -0.153 118.940 119.070 0.038 0.000 2.489 227 H HA -0.151 4.405 4.556 -0.000 0.000 0.295 227 H C 2.236 177.579 175.328 0.026 0.000 1.082 227 H CA 1.025 57.095 56.048 0.036 0.000 1.295 227 H CB -0.020 29.762 29.762 0.034 0.000 1.380 227 H HN 0.612 nan 8.280 nan 0.000 0.548 228 E N 0.648 120.927 120.200 0.132 0.000 2.150 228 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 228 E C 1.110 177.746 176.600 0.061 0.000 0.985 228 E CA 0.681 57.127 56.400 0.076 0.000 0.814 228 E CB 0.362 30.088 29.700 0.043 0.000 0.752 228 E HN 0.265 nan 8.360 nan 0.000 0.466 229 K N -0.919 119.519 120.400 0.064 0.000 2.399 229 K HA 0.150 4.470 4.320 -0.000 0.000 0.204 229 K C 0.677 177.319 176.600 0.070 0.000 1.023 229 K CA 0.599 56.919 56.287 0.054 0.000 1.127 229 K CB 1.401 33.925 32.500 0.040 0.000 0.856 229 K HN 0.237 nan 8.250 nan 0.000 0.514 230 G N 1.469 110.325 108.800 0.092 0.000 2.162 230 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 230 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 230 G C 0.334 175.307 174.900 0.123 0.000 0.976 230 G CA 0.371 45.528 45.100 0.095 0.000 0.655 230 G HN 0.509 nan 8.290 nan 0.000 0.533 231 A N -0.162 122.745 122.820 0.145 0.000 2.340 231 A HA 0.766 5.085 4.320 -0.000 0.000 0.268 231 A C 0.615 178.331 177.584 0.220 0.000 1.100 231 A CA -0.221 51.913 52.037 0.161 0.000 0.803 231 A CB 0.602 19.689 19.000 0.146 0.000 1.043 231 A HN 0.715 nan 8.150 nan 0.000 0.488 232 L N 1.416 122.760 121.223 0.201 0.000 2.399 232 L HA 0.525 4.865 4.340 -0.000 0.000 0.265 232 L C -0.722 176.278 176.870 0.217 0.000 1.089 232 L CA -0.649 54.322 54.840 0.218 0.000 0.802 232 L CB 1.669 43.823 42.059 0.158 0.000 1.180 232 L HN 0.438 nan 8.230 nan 0.000 0.454 233 V N 1.263 121.298 119.914 0.202 0.000 2.531 233 V HA 0.300 4.420 4.120 -0.000 0.000 0.301 233 V C -0.717 175.439 176.094 0.105 0.000 1.034 233 V CA -0.616 61.780 62.300 0.161 0.000 0.865 233 V CB 1.806 33.694 31.823 0.107 0.000 0.995 233 V HN 0.836 nan 8.190 nan 0.000 0.424 234 C N 7.277 126.607 119.300 0.051 0.000 2.364 234 C HA 0.710 5.170 4.460 -0.000 0.000 0.324 234 C C -0.702 174.221 174.990 -0.111 0.000 1.234 234 C CA -0.423 58.626 59.018 0.053 0.000 1.417 234 C CB 0.070 27.931 27.740 0.202 0.000 2.101 234 C HN 0.738 nan 8.230 nan 0.000 0.466 235 I N 4.790 125.293 120.570 -0.111 0.000 2.412 235 I HA 0.335 4.504 4.170 -0.000 0.000 0.296 235 I C -0.042 175.948 176.117 -0.211 0.000 0.987 235 I CA 0.080 61.253 61.300 -0.210 0.000 1.180 235 I CB 1.609 39.534 38.000 -0.126 0.000 1.340 235 I HN 0.650 nan 8.210 nan 0.000 0.455 236 D N 4.771 124.993 120.400 -0.295 0.000 2.485 236 D HA 0.294 4.934 4.640 -0.000 0.000 0.221 236 D C 0.942 177.102 176.300 -0.233 0.000 1.112 236 D CA -0.248 53.610 54.000 -0.237 0.000 0.911 236 D CB 0.844 41.523 40.800 -0.201 0.000 1.019 236 D HN 0.737 nan 8.370 nan 0.000 0.516 237 G N 2.447 111.007 108.800 -0.399 0.000 3.374 237 G HA2 -0.052 3.907 3.960 -0.000 0.000 0.252 237 G HA3 -0.052 3.907 3.960 -0.000 0.000 0.252 237 G C 1.293 176.029 174.900 -0.274 0.000 1.326 237 G CA -0.062 44.840 45.100 -0.329 0.000 1.133 237 G HN 0.410 nan 8.290 nan 0.000 0.528 238 T N 1.013 115.471 114.554 -0.160 0.000 2.580 238 T HA -0.209 4.141 4.350 -0.000 0.000 0.265 238 T C 1.900 176.763 174.700 0.273 0.000 1.063 238 T CA 1.204 63.345 62.100 0.069 0.000 1.170 238 T CB -0.341 68.504 68.868 -0.039 0.000 0.863 238 T HN 0.284 nan 8.240 nan 0.000 0.418 239 F N 1.531 121.650 119.950 0.283 0.000 2.161 239 F HA -0.038 4.489 4.527 -0.000 0.000 0.300 239 F C 2.589 178.441 175.800 0.087 0.000 1.089 239 F CA 0.882 59.066 58.000 0.308 0.000 1.282 239 F CB -0.766 38.313 39.000 0.132 0.000 1.010 239 F HN 0.159 nan 8.300 nan 0.000 0.485 240 A N -1.436 121.510 122.820 0.211 0.000 1.854 240 A HA 0.080 4.400 4.320 -0.000 0.000 0.214 240 A C 0.917 178.493 177.584 -0.014 0.000 1.192 240 A CA 1.521 53.592 52.037 0.057 0.000 0.611 240 A CB -0.679 18.348 19.000 0.044 0.000 0.832 240 A HN 0.263 nan 8.150 nan 0.000 0.442 241 T N -1.453 113.177 114.554 0.126 0.000 0.541 241 T HA -0.065 4.285 4.350 -0.000 0.000 0.774 241 T C -2.431 172.322 174.700 0.088 0.000 0.992 241 T CA 0.164 62.320 62.100 0.094 0.000 4.077 241 T CB -0.355 68.428 68.868 -0.142 0.000 2.303 241 T HN 0.236 nan 8.240 nan 0.000 0.398 242 P HA -0.010 nan 4.420 nan 0.000 0.229 242 P C 1.427 178.709 177.300 -0.031 0.000 1.150 242 P CA 0.931 64.021 63.100 -0.017 0.000 0.765 242 P CB 0.073 31.693 31.700 -0.133 0.000 0.783 243 L N -0.927 120.269 121.223 -0.045 0.000 2.168 243 L HA 0.067 4.407 4.340 -0.000 0.000 0.203 243 L C 2.025 178.856 176.870 -0.065 0.000 1.078 243 L CA 0.854 55.664 54.840 -0.050 0.000 0.780 243 L CB -0.687 41.346 42.059 -0.044 0.000 0.939 243 L HN -0.086 nan 8.230 nan 0.000 0.451 244 N N 0.372 119.023 118.700 -0.081 0.000 2.494 244 N HA -0.043 4.697 4.740 -0.000 0.000 0.182 244 N C 0.100 175.550 175.510 -0.099 0.000 1.076 244 N CA 0.340 53.319 53.050 -0.118 0.000 0.908 244 N CB 0.284 38.683 38.487 -0.147 0.000 0.967 244 N HN 0.506 nan 8.380 nan 0.000 0.449 245 Q N -1.252 118.518 119.800 -0.050 0.000 2.574 245 Q HA 0.216 4.556 4.340 -0.000 0.000 0.265 245 Q C -1.786 174.213 176.000 -0.001 0.000 0.975 245 Q CA -0.870 54.913 55.803 -0.034 0.000 0.923 245 Q CB 1.014 29.733 28.738 -0.033 0.000 1.518 245 Q HN -0.270 nan 8.270 nan 0.000 0.401 246 K N 1.947 122.346 120.400 -0.003 0.000 2.432 246 K HA 0.396 4.716 4.320 -0.000 0.000 0.226 246 K C 0.463 177.073 176.600 0.017 0.000 1.057 246 K CA 0.286 56.580 56.287 0.013 0.000 1.034 246 K CB 1.275 33.777 32.500 0.004 0.000 1.561 246 K HN 0.738 nan 8.250 nan 0.000 0.492 247 A N 2.465 125.299 122.820 0.024 0.000 1.986 247 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 247 A C 1.939 179.541 177.584 0.030 0.000 1.171 247 A CA 1.297 53.345 52.037 0.018 0.000 0.640 247 A CB -0.346 18.657 19.000 0.005 0.000 0.811 247 A HN 0.593 nan 8.150 nan 0.000 0.451 248 L N -1.260 119.985 121.223 0.038 0.000 2.093 248 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 248 L C 3.021 179.916 176.870 0.041 0.000 1.085 248 L CA 1.065 55.932 54.840 0.044 0.000 0.755 248 L CB -0.460 41.624 42.059 0.042 0.000 0.904 248 L HN 0.473 nan 8.230 nan 0.000 0.435 249 A N -0.383 122.455 122.820 0.029 0.000 2.016 249 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 249 A C 2.098 179.698 177.584 0.027 0.000 1.162 249 A CA 0.776 52.828 52.037 0.024 0.000 0.662 249 A CB -0.358 18.650 19.000 0.013 0.000 0.812 249 A HN 0.373 nan 8.150 nan 0.000 0.450 250 L N -1.778 119.460 121.223 0.025 0.000 2.478 250 L HA 0.118 4.458 4.340 -0.000 0.000 0.223 250 L C 1.806 178.697 176.870 0.035 0.000 1.140 250 L CA 0.865 55.719 54.840 0.022 0.000 0.842 250 L CB -0.133 41.933 42.059 0.013 0.000 0.953 250 L HN 0.599 nan 8.230 nan 0.000 0.452 251 G N -0.981 107.852 108.800 0.054 0.000 2.421 251 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.188 251 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.188 251 G C 0.434 175.406 174.900 0.120 0.000 1.001 251 G CA -0.180 44.974 45.100 0.090 0.000 0.693 251 G HN 0.378 nan 8.290 nan 0.000 0.479 252 A N 0.629 123.494 122.820 0.075 0.000 2.507 252 A HA 0.490 4.810 4.320 -0.000 0.000 0.235 252 A C 1.167 178.829 177.584 0.129 0.000 1.070 252 A CA 1.133 53.219 52.037 0.082 0.000 0.768 252 A CB 0.235 19.262 19.000 0.045 0.000 1.011 252 A HN 0.238 nan 8.150 nan 0.000 0.502 253 D N 0.111 120.603 120.400 0.154 0.000 2.197 253 D HA 0.127 4.767 4.640 -0.000 0.000 0.212 253 D C 0.047 176.401 176.300 0.090 0.000 0.963 253 D CA 1.208 55.294 54.000 0.143 0.000 0.864 253 D CB 0.053 40.958 40.800 0.175 0.000 1.009 253 D HN 0.452 nan 8.370 nan 0.000 0.479 254 L N 0.544 121.816 121.223 0.082 0.000 2.401 254 L HA 0.470 4.809 4.340 -0.000 0.000 0.266 254 L C -0.779 176.122 176.870 0.051 0.000 0.991 254 L CA -0.833 54.045 54.840 0.063 0.000 0.818 254 L CB 3.313 45.410 42.059 0.063 0.000 1.321 254 L HN -0.287 nan 8.230 nan 0.000 0.413 255 V N 4.421 124.365 119.914 0.049 0.000 2.531 255 V HA 0.701 4.821 4.120 -0.000 0.000 0.301 255 V C -1.110 175.016 176.094 0.054 0.000 1.034 255 V CA -0.470 61.847 62.300 0.029 0.000 0.865 255 V CB 1.897 33.755 31.823 0.057 0.000 0.995 255 V HN 0.624 nan 8.190 nan 0.000 0.424 256 L N 5.275 126.491 121.223 -0.012 0.000 2.354 256 L HA 0.813 5.152 4.340 -0.000 0.000 0.269 256 L C -0.465 176.334 176.870 -0.118 0.000 1.005 256 L CA 0.001 54.854 54.840 0.022 0.000 0.819 256 L CB 2.151 44.233 42.059 0.039 0.000 1.311 256 L HN 0.689 nan 8.230 nan 0.000 0.423 257 H N 0.533 119.592 119.070 -0.017 0.000 2.927 257 H HA 0.527 5.082 4.556 -0.000 0.000 0.316 257 H C -1.004 174.283 175.328 -0.068 0.000 1.403 257 H CA -0.849 55.181 56.048 -0.028 0.000 1.288 257 H CB 2.199 31.952 29.762 -0.016 0.000 1.944 257 H HN 0.674 nan 8.280 nan 0.000 0.629 258 S N 0.203 115.937 115.700 0.057 0.000 2.259 258 S HA 0.357 4.826 4.470 -0.000 0.000 0.181 258 S C 0.906 175.459 174.600 -0.078 0.000 1.589 258 S CA -0.036 58.118 58.200 -0.075 0.000 1.234 258 S CB -0.069 63.014 63.200 -0.196 0.000 1.119 258 S HN 0.722 nan 8.310 nan 0.000 0.458 259 A N 2.857 125.648 122.820 -0.050 0.000 2.104 259 A HA -0.115 4.204 4.320 -0.000 0.000 0.223 259 A C 2.066 179.587 177.584 -0.105 0.000 1.164 259 A CA 2.513 54.513 52.037 -0.061 0.000 0.659 259 A CB -1.242 17.721 19.000 -0.062 0.000 0.808 259 A HN 0.727 nan 8.150 nan 0.000 0.465 260 T N -0.128 114.335 114.554 -0.150 0.000 2.778 260 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 260 T C 1.753 176.285 174.700 -0.279 0.000 1.050 260 T CA 1.603 63.585 62.100 -0.197 0.000 1.137 260 T CB -0.086 68.646 68.868 -0.226 0.000 0.860 260 T HN 0.524 nan 8.240 nan 0.000 0.468 261 K N 0.552 120.742 120.400 -0.351 0.000 2.143 261 K HA 0.213 4.532 4.320 -0.000 0.000 0.209 261 K C 1.850 178.212 176.600 -0.397 0.000 1.042 261 K CA 0.694 56.651 56.287 -0.550 0.000 1.000 261 K CB -1.021 31.023 32.500 -0.760 0.000 1.134 261 K HN 0.239 nan 8.250 nan 0.000 0.456 262 F N 1.741 121.631 119.950 -0.099 0.000 2.187 262 F HA 0.051 4.578 4.527 -0.000 0.000 0.295 262 F C 2.480 178.264 175.800 -0.028 0.000 1.091 262 F CA 0.650 58.639 58.000 -0.018 0.000 1.308 262 F CB -0.732 38.296 39.000 0.047 0.000 1.030 262 F HN -0.009 nan 8.300 nan 0.000 0.487 263 L N -0.312 120.991 121.223 0.134 0.000 2.013 263 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 263 L C 2.720 179.605 176.870 0.025 0.000 1.073 263 L CA 1.703 56.566 54.840 0.039 0.000 0.753 263 L CB -1.464 40.577 42.059 -0.029 0.000 0.890 263 L HN 0.298 nan 8.230 nan 0.000 0.432 264 G N -1.471 107.328 108.800 -0.002 0.000 2.404 264 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.215 264 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.215 264 G C 1.338 176.306 174.900 0.113 0.000 1.174 264 G CA 0.815 45.922 45.100 0.012 0.000 0.780 264 G HN 0.586 nan 8.290 nan 0.000 0.537 265 G N -0.872 107.949 108.800 0.036 0.000 2.186 265 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.266 265 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.266 265 G C 0.683 175.490 174.900 -0.153 0.000 0.982 265 G CA 1.325 46.415 45.100 -0.017 0.000 0.670 265 G HN 0.720 nan 8.290 nan 0.000 0.533 266 H N -0.707 118.325 119.070 -0.063 0.000 3.078 266 H HA 0.280 4.836 4.556 -0.000 0.000 0.263 266 H C 1.056 176.341 175.328 -0.072 0.000 1.177 266 H CA -0.187 55.831 56.048 -0.050 0.000 1.128 266 H CB 0.388 30.126 29.762 -0.040 0.000 1.623 266 H HN 0.283 nan 8.280 nan 0.000 0.592 267 N N 2.313 120.999 118.700 -0.025 0.000 2.714 267 N HA -0.160 4.580 4.740 -0.000 0.000 0.253 267 N C -0.679 174.794 175.510 -0.060 0.000 1.024 267 N CA 1.451 54.453 53.050 -0.081 0.000 0.726 267 N CB -0.974 37.452 38.487 -0.102 0.000 0.908 267 N HN 0.762 nan 8.380 nan 0.000 0.542 268 D N -2.544 117.830 120.400 -0.043 0.000 2.615 268 D HA 0.292 4.932 4.640 -0.000 0.000 0.274 268 D C -0.063 176.206 176.300 -0.052 0.000 1.512 268 D CA -0.177 53.796 54.000 -0.045 0.000 0.803 268 D CB -0.066 40.720 40.800 -0.023 0.000 1.182 268 D HN 0.110 nan 8.370 nan 0.000 0.473 269 V N 0.198 120.073 119.914 -0.064 0.000 3.108 269 V HA 0.398 4.518 4.120 -0.000 0.000 0.287 269 V C -1.994 174.050 176.094 -0.082 0.000 1.436 269 V CA -0.802 61.459 62.300 -0.065 0.000 1.001 269 V CB 2.069 33.860 31.823 -0.054 0.000 1.141 269 V HN 0.139 nan 8.190 nan 0.000 0.443 270 L N 5.121 126.298 121.223 -0.077 0.000 2.331 270 L HA 1.031 5.371 4.340 -0.000 0.000 0.275 270 L C 0.043 176.868 176.870 -0.074 0.000 1.022 270 L CA -0.359 54.428 54.840 -0.088 0.000 0.812 270 L CB 1.638 43.647 42.059 -0.083 0.000 1.257 270 L HN 1.002 nan 8.230 nan 0.000 0.435 271 A N 1.220 123.991 122.820 -0.082 0.000 2.599 271 A HA 0.740 5.060 4.320 -0.000 0.000 0.294 271 A C -0.710 176.830 177.584 -0.073 0.000 1.055 271 A CA -0.176 51.820 52.037 -0.068 0.000 0.683 271 A CB 1.491 20.454 19.000 -0.062 0.000 1.278 271 A HN 0.765 nan 8.150 nan 0.000 0.412 272 G N -0.914 107.846 108.800 -0.066 0.000 2.441 272 G HA2 0.574 4.534 3.960 -0.000 0.000 0.334 272 G HA3 0.574 4.534 3.960 -0.000 0.000 0.334 272 G C -0.926 173.941 174.900 -0.055 0.000 1.161 272 G CA -0.458 44.601 45.100 -0.068 0.000 0.935 272 G HN 1.335 nan 8.290 nan 0.000 0.488 273 C N 0.870 120.153 119.300 -0.030 0.000 2.608 273 C HA 0.712 5.172 4.460 -0.000 0.000 0.325 273 C C -0.834 174.166 174.990 0.016 0.000 1.147 273 C CA -0.585 58.431 59.018 -0.002 0.000 1.359 273 C CB -0.030 27.740 27.740 0.050 0.000 1.912 273 C HN 0.580 nan 8.230 nan 0.000 0.466 274 I N 4.770 125.339 120.570 -0.002 0.000 2.571 274 I HA 0.364 4.534 4.170 -0.000 0.000 0.286 274 I C -0.510 175.615 176.117 0.013 0.000 1.134 274 I CA 0.071 61.376 61.300 0.008 0.000 1.052 274 I CB 2.041 40.024 38.000 -0.030 0.000 1.237 274 I HN 0.600 nan 8.210 nan 0.000 0.435 275 S N 3.673 119.397 115.700 0.040 0.000 2.521 275 S HA 0.986 5.456 4.470 -0.000 0.000 0.295 275 S C -0.044 174.578 174.600 0.037 0.000 1.098 275 S CA -0.762 57.458 58.200 0.034 0.000 0.999 275 S CB 2.556 65.781 63.200 0.042 0.000 1.034 275 S HN 1.015 nan 8.310 nan 0.000 0.483 276 G N 1.486 110.303 108.800 0.029 0.000 2.348 276 G HA2 0.552 4.512 3.960 -0.000 0.000 0.296 276 G HA3 0.552 4.512 3.960 -0.000 0.000 0.296 276 G C -3.551 171.365 174.900 0.025 0.000 1.258 276 G CA -0.756 44.364 45.100 0.032 0.000 0.868 276 G HN 0.509 nan 8.290 nan 0.000 0.488 277 P HA 0.233 nan 4.420 nan 0.000 0.272 277 P C 0.979 178.288 177.300 0.015 0.000 1.230 277 P CA -0.394 62.717 63.100 0.018 0.000 0.788 277 P CB 1.566 33.276 31.700 0.016 0.000 0.949 278 L N 1.669 122.900 121.223 0.013 0.000 2.017 278 L HA -0.165 4.174 4.340 -0.000 0.000 0.208 278 L C 2.695 179.570 176.870 0.008 0.000 1.073 278 L CA 1.826 56.674 54.840 0.012 0.000 0.745 278 L CB -0.527 41.540 42.059 0.013 0.000 0.894 278 L HN 0.419 nan 8.230 nan 0.000 0.432 279 K N -0.382 120.022 120.400 0.007 0.000 2.127 279 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 279 K C 1.995 178.598 176.600 0.006 0.000 1.047 279 K CA 1.676 57.965 56.287 0.004 0.000 0.927 279 K CB -0.115 32.387 32.500 0.003 0.000 0.716 279 K HN 0.352 nan 8.250 nan 0.000 0.450 280 L N -0.405 120.823 121.223 0.009 0.000 2.062 280 L HA -0.107 4.233 4.340 -0.000 0.000 0.202 280 L C 2.408 179.281 176.870 0.005 0.000 1.079 280 L CA 0.536 55.383 54.840 0.012 0.000 0.755 280 L CB -0.483 41.590 42.059 0.022 0.000 0.913 280 L HN 0.018 nan 8.230 nan 0.000 0.445 281 V N -0.013 119.904 119.914 0.004 0.000 2.568 281 V HA -0.289 3.831 4.120 -0.000 0.000 0.253 281 V C 2.790 178.873 176.094 -0.018 0.000 1.072 281 V CA 2.225 64.521 62.300 -0.007 0.000 1.084 281 V CB -0.112 31.709 31.823 -0.003 0.000 0.676 281 V HN 0.683 nan 8.190 nan 0.000 0.469 282 S N -1.146 114.547 115.700 -0.011 0.000 2.383 282 S HA -0.196 4.274 4.470 -0.000 0.000 0.227 282 S C 1.908 176.489 174.600 -0.033 0.000 1.026 282 S CA 1.352 59.541 58.200 -0.019 0.000 0.981 282 S CB -0.503 62.694 63.200 -0.005 0.000 0.818 282 S HN 0.685 nan 8.310 nan 0.000 0.472 283 E N 1.252 121.441 120.200 -0.018 0.000 2.110 283 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 283 E C 2.023 178.611 176.600 -0.021 0.000 0.988 283 E CA 1.244 57.635 56.400 -0.015 0.000 0.804 283 E CB -0.361 29.338 29.700 -0.001 0.000 0.745 283 E HN 0.680 nan 8.360 nan 0.000 0.458 284 I N 0.332 120.888 120.570 -0.025 0.000 2.233 284 I HA -0.235 3.935 4.170 -0.000 0.000 0.243 284 I C 2.686 178.781 176.117 -0.038 0.000 1.093 284 I CA 0.883 62.168 61.300 -0.025 0.000 1.380 284 I CB -0.254 37.724 38.000 -0.036 0.000 1.067 284 I HN -0.008 nan 8.210 nan 0.000 0.413 285 R N 1.557 122.009 120.500 -0.081 0.000 2.133 285 R HA -0.237 4.102 4.340 -0.000 0.000 0.247 285 R C 1.979 178.086 176.300 -0.321 0.000 1.151 285 R CA 2.046 58.050 56.100 -0.160 0.000 0.971 285 R CB -0.330 29.871 30.300 -0.164 0.000 0.866 285 R HN 0.315 nan 8.270 nan 0.000 0.447 286 N N 0.159 118.738 118.700 -0.203 0.000 2.084 286 N HA -0.161 4.579 4.740 -0.000 0.000 0.190 286 N C 1.467 176.961 175.510 -0.027 0.000 1.030 286 N CA 1.350 54.315 53.050 -0.143 0.000 0.849 286 N CB -0.362 38.095 38.487 -0.050 0.000 1.012 286 N HN 0.222 nan 8.380 nan 0.000 0.423 287 L N 0.288 121.518 121.223 0.011 0.000 2.141 287 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 287 L C 2.145 179.080 176.870 0.107 0.000 1.094 287 L CA 1.625 56.500 54.840 0.058 0.000 0.763 287 L CB -0.769 41.321 42.059 0.051 0.000 0.908 287 L HN 0.257 nan 8.230 nan 0.000 0.437 288 H N -0.970 118.095 119.070 -0.008 0.000 2.319 288 H HA -0.199 4.356 4.556 -0.000 0.000 0.299 288 H C 2.045 177.482 175.328 0.182 0.000 1.092 288 H CA 2.396 58.470 56.048 0.043 0.000 1.302 288 H CB -0.366 29.393 29.762 -0.005 0.000 1.373 288 H HN 0.594 nan 8.280 nan 0.000 0.497 289 H N -1.117 117.986 119.070 0.055 0.000 2.518 289 H HA -0.055 4.501 4.556 -0.000 0.000 0.292 289 H C 1.845 177.254 175.328 0.134 0.000 1.068 289 H CA 0.858 56.974 56.048 0.113 0.000 1.275 289 H CB 0.301 30.170 29.762 0.178 0.000 1.375 289 H HN 0.394 nan 8.280 nan 0.000 0.563 290 I N -0.193 120.493 120.570 0.193 0.000 2.729 290 I HA -0.139 4.031 4.170 -0.000 0.000 0.256 290 I C 1.758 177.926 176.117 0.085 0.000 1.115 290 I CA 0.359 61.742 61.300 0.139 0.000 1.446 290 I CB 0.161 38.226 38.000 0.108 0.000 1.176 290 I HN 0.154 nan 8.210 nan 0.000 0.446 291 L N 1.085 122.347 121.223 0.065 0.000 2.275 291 L HA 0.032 4.372 4.340 -0.000 0.000 0.215 291 L C 1.141 178.022 176.870 0.018 0.000 1.119 291 L CA 0.656 55.525 54.840 0.049 0.000 0.790 291 L CB -1.056 41.042 42.059 0.066 0.000 0.919 291 L HN 0.502 nan 8.230 nan 0.000 0.443 292 G N 0.878 109.655 108.800 -0.039 0.000 2.370 292 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.293 292 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.293 292 G C 0.521 175.384 174.900 -0.063 0.000 0.992 292 G CA 0.192 45.238 45.100 -0.090 0.000 1.247 292 G HN 0.535 nan 8.290 nan 0.000 0.505 293 G N -0.312 108.462 108.800 -0.045 0.000 3.959 293 G HA2 0.705 4.665 3.960 -0.000 0.000 0.298 293 G HA3 0.705 4.665 3.960 -0.000 0.000 0.298 293 G C 0.824 175.834 174.900 0.184 0.000 1.211 293 G CA 0.858 46.015 45.100 0.094 0.000 1.001 293 G HN 1.665 nan 8.290 nan 0.000 0.561 294 A N 0.122 122.977 122.820 0.058 0.000 2.547 294 A HA 0.409 4.728 4.320 -0.000 0.000 0.233 294 A C -0.007 177.612 177.584 0.058 0.000 1.067 294 A CA 0.069 52.159 52.037 0.087 0.000 0.763 294 A CB 0.495 19.472 19.000 -0.039 0.000 1.007 294 A HN 0.835 nan 8.150 nan 0.000 0.506 295 L N 2.332 123.585 121.223 0.050 0.000 2.295 295 L HA 0.314 4.654 4.340 -0.000 0.000 0.285 295 L C 0.390 177.245 176.870 -0.026 0.000 1.035 295 L CA -0.456 54.386 54.840 0.004 0.000 0.806 295 L CB 1.003 43.061 42.059 -0.001 0.000 1.214 295 L HN 0.818 nan 8.230 nan 0.000 0.426 296 N N 5.409 124.089 118.700 -0.034 0.000 2.492 296 N HA 0.096 4.835 4.740 -0.000 0.000 0.262 296 N C -1.902 173.586 175.510 -0.037 0.000 1.202 296 N CA -1.073 51.950 53.050 -0.045 0.000 0.926 296 N CB 1.606 40.067 38.487 -0.043 0.000 1.078 296 N HN 0.488 nan 8.380 nan 0.000 0.454 297 P HA -0.129 nan 4.420 nan 0.000 0.216 297 P C 0.830 178.131 177.300 0.002 0.000 1.150 297 P CA 1.179 64.262 63.100 -0.029 0.000 0.843 297 P CB 0.260 31.930 31.700 -0.049 0.000 0.787 298 N N -0.749 117.944 118.700 -0.012 0.000 2.166 298 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 298 N C 1.669 177.204 175.510 0.042 0.000 1.019 298 N CA 1.539 54.594 53.050 0.010 0.000 0.856 298 N CB -0.596 37.881 38.487 -0.017 0.000 0.993 298 N HN 0.081 nan 8.380 nan 0.000 0.426 299 A N 1.096 123.921 122.820 0.009 0.000 1.873 299 A HA 0.079 4.399 4.320 -0.000 0.000 0.215 299 A C 2.396 179.981 177.584 0.002 0.000 1.186 299 A CA 1.710 53.745 52.037 -0.003 0.000 0.616 299 A CB -0.848 18.138 19.000 -0.023 0.000 0.823 299 A HN 0.287 nan 8.150 nan 0.000 0.442 300 A N -1.469 121.355 122.820 0.007 0.000 1.948 300 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 300 A C 2.151 179.748 177.584 0.021 0.000 1.177 300 A CA 1.901 53.939 52.037 0.002 0.000 0.636 300 A CB -0.821 18.180 19.000 0.002 0.000 0.815 300 A HN 0.778 nan 8.150 nan 0.000 0.449 301 Y N 0.133 120.399 120.300 -0.056 0.000 2.263 301 Y HA -0.018 4.532 4.550 -0.000 0.000 0.292 301 Y C 1.907 177.768 175.900 -0.066 0.000 1.130 301 Y CA 1.382 59.448 58.100 -0.056 0.000 1.179 301 Y CB -0.178 38.251 38.460 -0.052 0.000 0.998 301 Y HN 0.202 nan 8.280 nan 0.000 0.532 302 L N -0.390 120.812 121.223 -0.035 0.000 2.191 302 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 302 L C 2.094 178.852 176.870 -0.187 0.000 1.103 302 L CA 1.316 56.082 54.840 -0.124 0.000 0.769 302 L CB -0.392 41.641 42.059 -0.044 0.000 0.908 302 L HN 0.326 nan 8.230 nan 0.000 0.438 303 I N -0.740 119.742 120.570 -0.145 0.000 2.585 303 I HA -0.204 3.966 4.170 -0.000 0.000 0.254 303 I C 2.304 178.323 176.117 -0.163 0.000 1.129 303 I CA 0.755 61.981 61.300 -0.123 0.000 1.455 303 I CB 0.069 38.018 38.000 -0.085 0.000 1.111 303 I HN 0.087 nan 8.210 nan 0.000 0.433 304 I N 0.369 120.811 120.570 -0.213 0.000 2.264 304 I HA -0.312 3.858 4.170 -0.000 0.000 0.248 304 I C 2.758 178.695 176.117 -0.299 0.000 1.111 304 I CA 1.332 62.493 61.300 -0.231 0.000 1.382 304 I CB -0.365 37.499 38.000 -0.227 0.000 1.060 304 I HN 0.195 nan 8.210 nan 0.000 0.418 305 R N 0.803 121.025 120.500 -0.462 0.000 2.062 305 R HA -0.109 4.231 4.340 -0.000 0.000 0.229 305 R C 2.325 178.482 176.300 -0.238 0.000 1.128 305 R CA 1.542 57.387 56.100 -0.425 0.000 0.960 305 R CB -0.543 29.409 30.300 -0.580 0.000 0.855 305 R HN 0.412 nan 8.270 nan 0.000 0.432 306 G N 0.327 109.003 108.800 -0.207 0.000 2.448 306 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 306 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 306 G C 1.346 176.265 174.900 0.030 0.000 1.127 306 G CA 0.393 45.464 45.100 -0.049 0.000 0.766 306 G HN 0.253 nan 8.290 nan 0.000 0.552 307 M N 0.055 119.632 119.600 -0.038 0.000 2.506 307 M HA 0.113 4.593 4.480 -0.000 0.000 0.260 307 M C 2.030 178.330 176.300 0.000 0.000 1.104 307 M CA 0.489 55.779 55.300 -0.016 0.000 1.112 307 M CB 0.146 32.708 32.600 -0.064 0.000 1.401 307 M HN 0.029 nan 8.290 nan 0.000 0.473 308 K N -0.030 120.354 120.400 -0.027 0.000 2.360 308 K HA -0.069 4.251 4.320 -0.000 0.000 0.201 308 K C 1.191 177.860 176.600 0.115 0.000 1.046 308 K CA 1.446 57.727 56.287 -0.009 0.000 0.945 308 K CB -0.382 32.083 32.500 -0.057 0.000 0.750 308 K HN 0.406 nan 8.250 nan 0.000 0.464 309 T N -2.178 112.450 114.554 0.123 0.000 3.339 309 T HA 0.156 4.505 4.350 -0.000 0.000 0.292 309 T C 1.155 175.920 174.700 0.109 0.000 1.012 309 T CA -0.450 61.718 62.100 0.113 0.000 0.937 309 T CB 0.057 68.962 68.868 0.062 0.000 1.164 309 T HN -0.104 nan 8.240 nan 0.000 0.509 310 L N 2.973 124.319 121.223 0.205 0.000 1.961 310 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 310 L C 2.774 179.739 176.870 0.158 0.000 1.072 310 L CA 2.304 57.239 54.840 0.158 0.000 0.749 310 L CB -0.827 41.299 42.059 0.111 0.000 0.889 310 L HN 0.612 nan 8.230 nan 0.000 0.432 311 H N -0.461 118.607 119.070 -0.003 0.000 2.319 311 H HA -0.218 4.338 4.556 -0.000 0.000 0.297 311 H C 2.246 177.577 175.328 0.005 0.000 1.097 311 H CA 2.235 58.279 56.048 -0.007 0.000 1.285 311 H CB -1.385 28.372 29.762 -0.008 0.000 1.368 311 H HN 0.422 nan 8.280 nan 0.000 0.495 312 L N 0.314 121.150 121.223 -0.646 0.000 2.012 312 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 312 L C 3.197 179.984 176.870 -0.139 0.000 1.073 312 L CA 1.674 56.272 54.840 -0.403 0.000 0.748 312 L CB -0.400 41.414 42.059 -0.409 0.000 0.891 312 L HN 0.229 nan 8.230 nan 0.000 0.431 313 R N -0.579 119.879 120.500 -0.070 0.000 2.062 313 R HA -0.121 4.219 4.340 -0.000 0.000 0.231 313 R C 2.236 178.567 176.300 0.052 0.000 1.136 313 R CA 1.321 57.429 56.100 0.014 0.000 0.948 313 R CB -0.598 29.732 30.300 0.050 0.000 0.845 313 R HN 0.159 nan 8.270 nan 0.000 0.430 314 V N 1.421 121.361 119.914 0.044 0.000 2.282 314 V HA -0.314 3.806 4.120 -0.000 0.000 0.249 314 V C 2.421 178.518 176.094 0.004 0.000 1.057 314 V CA 1.840 64.148 62.300 0.014 0.000 1.032 314 V CB -0.627 31.176 31.823 -0.034 0.000 0.645 314 V HN 0.387 nan 8.190 nan 0.000 0.447 315 Q N -0.579 119.215 119.800 -0.010 0.000 2.045 315 Q HA -0.355 3.985 4.340 -0.000 0.000 0.206 315 Q C 2.415 178.409 176.000 -0.010 0.000 0.991 315 Q CA 2.583 58.375 55.803 -0.018 0.000 0.851 315 Q CB -0.175 28.545 28.738 -0.031 0.000 0.911 315 Q HN 0.716 nan 8.270 nan 0.000 0.418 316 Q N 0.260 120.059 119.800 -0.001 0.000 2.050 316 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 316 Q C 1.893 177.912 176.000 0.031 0.000 0.980 316 Q CA 1.949 57.757 55.803 0.008 0.000 0.840 316 Q CB 0.003 28.755 28.738 0.024 0.000 0.898 316 Q HN 0.388 nan 8.270 nan 0.000 0.424 317 Q N -0.297 119.558 119.800 0.091 0.000 2.124 317 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 317 Q C 1.901 177.973 176.000 0.120 0.000 0.977 317 Q CA 1.224 57.126 55.803 0.166 0.000 0.850 317 Q CB -0.260 28.654 28.738 0.293 0.000 0.901 317 Q HN 0.407 nan 8.270 nan 0.000 0.429 318 N N 0.450 119.199 118.700 0.081 0.000 2.149 318 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 318 N C 1.744 177.279 175.510 0.043 0.000 1.019 318 N CA 1.474 54.578 53.050 0.089 0.000 0.857 318 N CB -0.137 38.366 38.487 0.027 0.000 0.997 318 N HN 0.126 nan 8.380 nan 0.000 0.426 319 S N -0.300 115.371 115.700 -0.048 0.000 2.325 319 S HA -0.053 4.417 4.470 -0.000 0.000 0.213 319 S C 2.033 176.438 174.600 -0.324 0.000 1.031 319 S CA 1.435 59.542 58.200 -0.155 0.000 0.984 319 S CB -0.846 62.252 63.200 -0.169 0.000 0.939 319 S HN 0.341 nan 8.310 nan 0.000 0.438 320 T N 3.060 117.399 114.554 -0.358 0.000 2.620 320 T HA -0.248 4.102 4.350 -0.000 0.000 0.267 320 T C 2.073 176.336 174.700 -0.728 0.000 1.044 320 T CA 1.656 63.422 62.100 -0.556 0.000 1.161 320 T CB -0.821 67.882 68.868 -0.277 0.000 0.862 320 T HN 0.480 nan 8.240 nan 0.000 0.438 321 A N 1.212 123.728 122.820 -0.506 0.000 1.865 321 A HA -0.062 4.257 4.320 -0.000 0.000 0.217 321 A C 2.279 179.456 177.584 -0.678 0.000 1.191 321 A CA 1.762 53.494 52.037 -0.508 0.000 0.623 321 A CB -0.989 18.035 19.000 0.041 0.000 0.826 321 A HN 0.397 nan 8.150 nan 0.000 0.444 322 L N -0.008 120.936 121.223 -0.464 0.000 1.970 322 L HA -0.201 4.138 4.340 -0.000 0.000 0.212 322 L C 2.548 179.195 176.870 -0.372 0.000 1.071 322 L CA 2.272 56.883 54.840 -0.383 0.000 0.751 322 L CB -0.785 41.274 42.059 0.001 0.000 0.889 322 L HN 0.386 nan 8.230 nan 0.000 0.432 323 R N -1.327 118.943 120.500 -0.384 0.000 2.094 323 R HA -0.202 4.137 4.340 -0.000 0.000 0.239 323 R C 2.140 178.274 176.300 -0.277 0.000 1.137 323 R CA 1.835 57.717 56.100 -0.363 0.000 0.943 323 R CB -0.612 29.292 30.300 -0.660 0.000 0.850 323 R HN 0.373 nan 8.270 nan 0.000 0.433 324 M N 0.128 119.504 119.600 -0.373 0.000 2.279 324 M HA -0.078 4.402 4.480 -0.000 0.000 0.264 324 M C 2.304 178.462 176.300 -0.237 0.000 1.062 324 M CA 1.235 56.380 55.300 -0.258 0.000 1.099 324 M CB -1.009 31.255 32.600 -0.560 0.000 1.394 324 M HN 0.208 nan 8.290 nan 0.000 0.426 325 A N 0.147 122.777 122.820 -0.316 0.000 1.858 325 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 325 A C 2.084 179.571 177.584 -0.161 0.000 1.190 325 A CA 1.685 53.575 52.037 -0.245 0.000 0.617 325 A CB -0.623 18.118 19.000 -0.431 0.000 0.827 325 A HN 0.540 nan 8.150 nan 0.000 0.443 326 E N -0.213 119.894 120.200 -0.155 0.000 2.038 326 E HA -0.192 4.157 4.350 -0.000 0.000 0.195 326 E C 1.941 178.488 176.600 -0.089 0.000 1.000 326 E CA 1.392 57.727 56.400 -0.108 0.000 0.803 326 E CB -0.401 29.243 29.700 -0.094 0.000 0.750 326 E HN 0.658 nan 8.360 nan 0.000 0.448 327 I N 1.178 121.702 120.570 -0.077 0.000 2.145 327 I HA -0.344 3.826 4.170 -0.000 0.000 0.244 327 I C 2.482 178.563 176.117 -0.060 0.000 1.075 327 I CA 1.225 62.497 61.300 -0.047 0.000 1.332 327 I CB -0.292 37.698 38.000 -0.016 0.000 1.033 327 I HN 0.145 nan 8.210 nan 0.000 0.410 328 L N 0.162 121.306 121.223 -0.132 0.000 2.046 328 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 328 L C 2.620 179.410 176.870 -0.134 0.000 1.077 328 L CA 1.641 56.350 54.840 -0.218 0.000 0.747 328 L CB -0.564 41.254 42.059 -0.402 0.000 0.896 328 L HN 0.312 nan 8.230 nan 0.000 0.432 329 E N 0.389 120.523 120.200 -0.109 0.000 2.058 329 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 329 E C 2.098 178.654 176.600 -0.073 0.000 0.997 329 E CA 1.439 57.783 56.400 -0.094 0.000 0.801 329 E CB -0.058 29.580 29.700 -0.103 0.000 0.746 329 E HN 0.437 nan 8.360 nan 0.000 0.450 330 A N 0.616 123.400 122.820 -0.061 0.000 2.121 330 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 330 A C 1.045 178.601 177.584 -0.048 0.000 1.154 330 A CA 0.421 52.423 52.037 -0.058 0.000 0.679 330 A CB -0.568 18.395 19.000 -0.062 0.000 0.795 330 A HN 0.411 nan 8.150 nan 0.000 0.458 331 H N 0.769 119.772 119.070 -0.112 0.000 2.928 331 H HA 0.083 4.639 4.556 -0.000 0.000 0.338 331 H C -1.444 173.829 175.328 -0.093 0.000 1.047 331 H CA -0.942 55.040 56.048 -0.109 0.000 1.435 331 H CB 1.234 30.907 29.762 -0.148 0.000 1.428 331 H HN 0.133 nan 8.280 nan 0.000 0.590 332 P HA -0.066 nan 4.420 nan 0.000 0.221 332 P C 0.790 178.153 177.300 0.106 0.000 1.150 332 P CA 1.094 64.186 63.100 -0.013 0.000 0.800 332 P CB 0.441 32.081 31.700 -0.100 0.000 0.787 333 K N -0.607 119.986 120.400 0.322 0.000 2.426 333 K HA 0.125 4.445 4.320 -0.000 0.000 0.193 333 K C 0.178 176.790 176.600 0.019 0.000 1.028 333 K CA 0.140 56.508 56.287 0.135 0.000 1.047 333 K CB 0.143 32.690 32.500 0.078 0.000 0.821 333 K HN -0.031 nan 8.250 nan 0.000 0.513 334 V N 1.313 121.247 119.914 0.034 0.000 2.333 334 V HA 0.215 4.335 4.120 -0.000 0.000 0.274 334 V C 1.012 177.133 176.094 0.044 0.000 1.028 334 V CA -0.456 61.845 62.300 0.001 0.000 0.851 334 V CB 1.301 33.070 31.823 -0.091 0.000 1.000 334 V HN 0.159 nan 8.190 nan 0.000 0.456 335 R N 2.347 122.899 120.500 0.087 0.000 2.066 335 R HA -0.010 4.329 4.340 -0.000 0.000 0.232 335 R C 0.665 177.018 176.300 0.089 0.000 1.131 335 R CA 1.156 57.308 56.100 0.087 0.000 0.955 335 R CB 0.192 30.564 30.300 0.119 0.000 0.851 335 R HN 0.756 nan 8.270 nan 0.000 0.432 336 H N -1.340 117.756 119.070 0.044 0.000 3.012 336 H HA 0.404 4.960 4.556 -0.000 0.000 0.367 336 H C -1.757 173.563 175.328 -0.013 0.000 1.211 336 H CA -0.692 55.323 56.048 -0.055 0.000 1.139 336 H CB 2.056 31.738 29.762 -0.134 0.000 1.838 336 H HN -0.108 nan 8.280 nan 0.000 0.550 337 V N 4.522 124.519 119.914 0.138 0.000 2.623 337 V HA 0.249 4.369 4.120 -0.000 0.000 0.304 337 V C -1.218 174.976 176.094 0.166 0.000 1.054 337 V CA -0.642 61.792 62.300 0.225 0.000 0.882 337 V CB 1.598 33.489 31.823 0.113 0.000 1.002 337 V HN 0.573 nan 8.190 nan 0.000 0.424 338 Y N 4.811 125.386 120.300 0.458 0.000 2.335 338 Y HA 0.718 5.268 4.550 -0.000 0.000 0.339 338 Y C -0.546 175.616 175.900 0.438 0.000 0.987 338 Y CA -0.647 57.715 58.100 0.437 0.000 1.140 338 Y CB 1.329 40.019 38.460 0.383 0.000 1.173 338 Y HN 0.636 nan 8.280 nan 0.000 0.486 339 Y N 5.205 125.696 120.300 0.319 0.000 2.294 339 Y HA 0.251 4.801 4.550 -0.000 0.000 0.316 339 Y C -2.505 173.268 175.900 -0.213 0.000 1.265 339 Y CA -2.430 55.707 58.100 0.061 0.000 1.149 339 Y CB 1.951 40.452 38.460 0.067 0.000 1.293 339 Y HN 0.272 nan 8.280 nan 0.000 0.416 340 P HA -0.096 nan 4.420 nan 0.000 0.218 340 P C 1.384 178.133 177.300 -0.918 0.000 1.146 340 P CA 2.261 64.807 63.100 -0.924 0.000 0.813 340 P CB 0.269 31.590 31.700 -0.631 0.000 0.778 341 G N -0.932 107.150 108.800 -1.195 0.000 2.448 341 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.218 341 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.218 341 G C 0.590 175.234 174.900 -0.426 0.000 1.135 341 G CA 0.095 44.510 45.100 -1.143 0.000 0.784 341 G HN 0.215 nan 8.290 nan 0.000 0.543 342 L N 0.287 121.393 121.223 -0.195 0.000 2.453 342 L HA 0.146 4.486 4.340 -0.000 0.000 0.261 342 L C 1.638 178.150 176.870 -0.598 0.000 1.179 342 L CA -0.417 54.277 54.840 -0.243 0.000 0.813 342 L CB 0.861 42.891 42.059 -0.047 0.000 1.110 342 L HN 0.140 nan 8.230 nan 0.000 0.466 343 Q N 0.415 119.890 119.800 -0.541 0.000 2.311 343 Q HA -0.060 4.279 4.340 -0.000 0.000 0.203 343 Q C 1.756 177.637 176.000 -0.197 0.000 0.954 343 Q CA 1.119 56.590 55.803 -0.554 0.000 0.885 343 Q CB 0.222 28.801 28.738 -0.265 0.000 0.963 343 Q HN 0.816 nan 8.270 nan 0.000 0.471 344 S N -0.255 115.365 115.700 -0.133 0.000 2.607 344 S HA -0.030 4.440 4.470 -0.000 0.000 0.224 344 S C 0.618 175.233 174.600 0.025 0.000 0.969 344 S CA -0.074 58.089 58.200 -0.061 0.000 0.927 344 S CB -0.219 62.908 63.200 -0.121 0.000 0.772 344 S HN 0.312 nan 8.310 nan 0.000 0.533 345 H N 2.866 121.924 119.070 -0.019 0.000 2.646 345 H HA 0.190 4.746 4.556 -0.000 0.000 0.325 345 H C -1.902 173.495 175.328 0.113 0.000 1.075 345 H CA -1.649 54.438 56.048 0.065 0.000 1.421 345 H CB 1.346 31.135 29.762 0.045 0.000 1.461 345 H HN -0.050 nan 8.280 nan 0.000 0.525 346 P HA -0.203 nan 4.420 nan 0.000 0.217 346 P C 0.374 177.765 177.300 0.152 0.000 1.158 346 P CA 1.552 64.618 63.100 -0.057 0.000 0.887 346 P CB 0.300 31.896 31.700 -0.172 0.000 0.792 347 E N -2.122 118.200 120.200 0.202 0.000 2.499 347 E HA 0.019 4.369 4.350 -0.000 0.000 0.207 347 E C 1.040 177.674 176.600 0.057 0.000 1.034 347 E CA -0.232 56.201 56.400 0.055 0.000 1.098 347 E CB -0.940 28.772 29.700 0.020 0.000 1.148 347 E HN 0.397 nan 8.360 nan 0.000 0.447 348 H N 2.929 122.110 119.070 0.185 0.000 2.390 348 H HA -0.193 4.363 4.556 -0.000 0.000 0.298 348 H C 2.040 177.398 175.328 0.050 0.000 1.106 348 H CA 2.592 58.682 56.048 0.069 0.000 1.297 348 H CB -0.038 29.775 29.762 0.085 0.000 1.375 348 H HN 0.395 nan 8.280 nan 0.000 0.509 349 H N -0.863 118.159 119.070 -0.080 0.000 2.423 349 H HA -0.066 4.490 4.556 -0.000 0.000 0.297 349 H C 2.310 177.589 175.328 -0.081 0.000 1.075 349 H CA 1.450 57.421 56.048 -0.129 0.000 1.342 349 H CB -0.692 29.054 29.762 -0.027 0.000 1.395 349 H HN 0.464 nan 8.280 nan 0.000 0.530 350 I N 1.349 121.606 120.570 -0.521 0.000 2.233 350 I HA -0.130 4.040 4.170 -0.000 0.000 0.243 350 I C 3.065 179.105 176.117 -0.128 0.000 1.093 350 I CA 0.922 62.048 61.300 -0.291 0.000 1.380 350 I CB -0.416 37.393 38.000 -0.318 0.000 1.067 350 I HN 0.288 nan 8.210 nan 0.000 0.413 351 A N 0.722 123.481 122.820 -0.101 0.000 1.892 351 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 351 A C 2.352 180.009 177.584 0.122 0.000 1.188 351 A CA 1.823 53.884 52.037 0.039 0.000 0.631 351 A CB -0.596 18.444 19.000 0.067 0.000 0.822 351 A HN 0.287 nan 8.150 nan 0.000 0.447 352 K N -0.488 119.926 120.400 0.024 0.000 2.280 352 K HA -0.153 4.166 4.320 -0.000 0.000 0.202 352 K C 2.034 178.635 176.600 0.002 0.000 1.047 352 K CA 1.558 57.866 56.287 0.035 0.000 0.942 352 K CB -0.061 32.318 32.500 -0.203 0.000 0.739 352 K HN 0.642 nan 8.250 nan 0.000 0.457 353 K N 0.522 120.909 120.400 -0.022 0.000 2.308 353 K HA -0.068 4.251 4.320 -0.000 0.000 0.197 353 K C 1.475 178.063 176.600 -0.020 0.000 1.049 353 K CA 0.608 56.885 56.287 -0.016 0.000 0.991 353 K CB 0.328 32.823 32.500 -0.009 0.000 0.836 353 K HN 0.136 nan 8.250 nan 0.000 0.500 354 Q N 0.059 119.843 119.800 -0.026 0.000 2.189 354 Q HA 0.288 4.627 4.340 -0.000 0.000 0.223 354 Q C 0.013 175.983 176.000 -0.051 0.000 0.828 354 Q CA -0.328 55.456 55.803 -0.031 0.000 0.967 354 Q CB 0.507 29.230 28.738 -0.025 0.000 1.139 354 Q HN 0.120 nan 8.270 nan 0.000 0.497 355 M N 0.708 120.263 119.600 -0.075 0.000 2.644 355 M HA 0.326 4.806 4.480 -0.000 0.000 0.304 355 M C 0.140 176.292 176.300 -0.248 0.000 1.215 355 M CA -0.424 54.780 55.300 -0.159 0.000 0.871 355 M CB 2.408 34.895 32.600 -0.190 0.000 1.740 355 M HN 0.142 nan 8.290 nan 0.000 0.464 356 T N -2.570 111.808 114.554 -0.292 0.000 2.985 356 T HA 0.423 4.773 4.350 -0.000 0.000 0.254 356 T C 0.447 174.882 174.700 -0.442 0.000 1.021 356 T CA 0.232 62.161 62.100 -0.285 0.000 0.957 356 T CB 0.327 69.096 68.868 -0.164 0.000 1.047 356 T HN 0.814 nan 8.240 nan 0.000 0.511 357 G N -0.134 108.315 108.800 -0.585 0.000 2.766 357 G HA2 0.570 4.530 3.960 -0.000 0.000 0.288 357 G HA3 0.570 4.530 3.960 -0.000 0.000 0.288 357 G C -1.145 173.236 174.900 -0.865 0.000 1.408 357 G CA -0.917 43.808 45.100 -0.625 0.000 0.852 357 G HN 0.102 nan 8.290 nan 0.000 0.487 358 F N 0.592 120.513 119.950 -0.048 0.000 2.791 358 F HA 0.533 5.060 4.527 -0.000 0.000 0.316 358 F C 1.196 176.908 175.800 -0.145 0.000 1.134 358 F CA -0.207 57.669 58.000 -0.208 0.000 1.222 358 F CB 0.742 39.470 39.000 -0.453 0.000 1.034 358 F HN 1.093 nan 8.300 nan 0.000 0.516 359 G N 0.514 109.365 108.800 0.085 0.000 2.828 359 G HA2 0.030 3.989 3.960 -0.000 0.000 0.463 359 G HA3 0.030 3.989 3.960 -0.000 0.000 0.463 359 G C 0.776 175.890 174.900 0.357 0.000 1.394 359 G CA -0.398 44.779 45.100 0.129 0.000 0.862 359 G HN 0.666 nan 8.290 nan 0.000 0.540 360 G N -0.574 108.493 108.800 0.445 0.000 3.192 360 G HA2 0.686 4.646 3.960 -0.000 0.000 0.239 360 G HA3 0.686 4.646 3.960 -0.000 0.000 0.239 360 G C 0.602 175.916 174.900 0.691 0.000 1.084 360 G CA 1.282 46.728 45.100 0.576 0.000 0.784 360 G HN 1.911 nan 8.290 nan 0.000 0.540 361 A N 0.315 123.523 122.820 0.647 0.000 2.290 361 A HA 0.734 5.053 4.320 -0.000 0.000 0.310 361 A C -0.891 177.009 177.584 0.527 0.000 1.202 361 A CA -0.334 52.005 52.037 0.504 0.000 0.837 361 A CB 1.569 20.797 19.000 0.381 0.000 1.139 361 A HN 0.282 nan 8.150 nan 0.000 0.509 362 V N 2.041 122.249 119.914 0.490 0.000 2.686 362 V HA 0.505 4.625 4.120 -0.000 0.000 0.306 362 V C -0.027 176.334 176.094 0.445 0.000 1.065 362 V CA -0.429 62.189 62.300 0.530 0.000 0.894 362 V CB 2.119 34.298 31.823 0.593 0.000 1.004 362 V HN 0.901 nan 8.190 nan 0.000 0.424 363 S N 4.724 120.681 115.700 0.428 0.000 2.482 363 S HA 0.930 5.400 4.470 -0.000 0.000 0.303 363 S C -0.904 174.056 174.600 0.600 0.000 1.091 363 S CA -0.467 57.916 58.200 0.305 0.000 1.057 363 S CB 1.240 64.499 63.200 0.099 0.000 1.031 363 S HN 0.675 nan 8.310 nan 0.000 0.485 364 F N -0.355 119.828 119.950 0.389 0.000 2.654 364 F HA 0.631 5.157 4.527 -0.000 0.000 0.308 364 F C -1.014 174.973 175.800 0.311 0.000 1.108 364 F CA -1.132 57.093 58.000 0.376 0.000 0.957 364 F CB 1.016 40.154 39.000 0.229 0.000 1.309 364 F HN 0.362 nan 8.300 nan 0.000 0.446 365 E N 2.143 122.634 120.200 0.484 0.000 2.156 365 E HA 0.533 4.883 4.350 -0.000 0.000 0.279 365 E C -0.973 175.805 176.600 0.296 0.000 0.965 365 E CA -1.148 55.443 56.400 0.319 0.000 0.789 365 E CB 2.704 32.588 29.700 0.307 0.000 1.098 365 E HN 0.473 nan 8.360 nan 0.000 0.397 366 V N 2.184 122.231 119.914 0.220 0.000 2.834 366 V HA -0.037 4.083 4.120 -0.000 0.000 0.301 366 V C 0.521 176.673 176.094 0.096 0.000 1.066 366 V CA -0.228 62.151 62.300 0.132 0.000 1.052 366 V CB 1.238 33.112 31.823 0.085 0.000 1.021 366 V HN 0.705 nan 8.190 nan 0.000 0.480 367 D N 2.596 123.030 120.400 0.056 0.000 2.671 367 D HA 0.411 5.050 4.640 -0.000 0.000 0.228 367 D C 0.336 176.668 176.300 0.053 0.000 1.102 367 D CA 0.868 54.901 54.000 0.056 0.000 1.044 367 D CB -0.305 40.520 40.800 0.043 0.000 1.113 367 D HN 0.728 nan 8.370 nan 0.000 0.480 368 G N 1.179 110.019 108.800 0.066 0.000 2.726 368 G HA2 0.342 4.302 3.960 -0.000 0.000 0.198 368 G HA3 0.342 4.302 3.960 -0.000 0.000 0.198 368 G C -1.177 173.766 174.900 0.072 0.000 1.195 368 G CA -0.359 44.780 45.100 0.066 0.000 0.951 368 G HN 0.341 nan 8.290 nan 0.000 0.532 369 D N -1.087 119.358 120.400 0.076 0.000 2.714 369 D HA 0.331 4.971 4.640 -0.000 0.000 0.278 369 D C 1.443 177.796 176.300 0.088 0.000 1.102 369 D CA -0.788 53.260 54.000 0.079 0.000 1.108 369 D CB 0.760 41.603 40.800 0.071 0.000 1.444 369 D HN 0.369 nan 8.370 nan 0.000 0.568 370 L N -0.233 121.049 121.223 0.097 0.000 1.997 370 L HA -0.176 4.164 4.340 -0.000 0.000 0.216 370 L C 1.931 178.848 176.870 0.078 0.000 1.074 370 L CA 1.642 56.544 54.840 0.103 0.000 0.763 370 L CB -0.702 41.449 42.059 0.152 0.000 0.890 370 L HN 0.440 nan 8.230 nan 0.000 0.434 371 L N -0.596 120.673 121.223 0.078 0.000 2.093 371 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 371 L C 2.541 179.451 176.870 0.066 0.000 1.085 371 L CA 1.823 56.700 54.840 0.062 0.000 0.755 371 L CB -1.260 40.836 42.059 0.061 0.000 0.904 371 L HN 0.331 nan 8.230 nan 0.000 0.435 372 T N -0.829 113.771 114.554 0.076 0.000 2.668 372 T HA -0.147 4.202 4.350 -0.000 0.000 0.262 372 T C 1.811 176.585 174.700 0.124 0.000 1.045 372 T CA 1.922 64.075 62.100 0.089 0.000 1.152 372 T CB -0.111 68.805 68.868 0.080 0.000 0.864 372 T HN 0.310 nan 8.240 nan 0.000 0.419 373 T N 2.128 116.760 114.554 0.130 0.000 2.721 373 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 373 T C 2.236 177.048 174.700 0.188 0.000 1.038 373 T CA 1.328 63.540 62.100 0.187 0.000 1.145 373 T CB -0.556 68.399 68.868 0.144 0.000 0.858 373 T HN 0.428 nan 8.240 nan 0.000 0.459 374 A N 1.359 124.236 122.820 0.095 0.000 1.902 374 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 374 A C 2.242 179.852 177.584 0.045 0.000 1.181 374 A CA 1.634 53.692 52.037 0.034 0.000 0.623 374 A CB -0.513 18.484 19.000 -0.006 0.000 0.818 374 A HN 0.400 nan 8.150 nan 0.000 0.443 375 K N -1.368 119.081 120.400 0.081 0.000 2.152 375 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 375 K C 1.747 178.425 176.600 0.131 0.000 1.048 375 K CA 1.692 58.029 56.287 0.084 0.000 0.933 375 K CB -0.311 32.243 32.500 0.091 0.000 0.721 375 K HN 0.508 nan 8.250 nan 0.000 0.447 376 F N 1.243 121.217 119.950 0.039 0.000 2.084 376 F HA -0.177 4.350 4.527 -0.000 0.000 0.296 376 F C 1.951 177.787 175.800 0.060 0.000 1.111 376 F CA 1.604 59.638 58.000 0.058 0.000 1.224 376 F CB -0.912 38.141 39.000 0.088 0.000 0.991 376 F HN -0.124 nan 8.300 nan 0.000 0.471 377 V N -0.561 119.110 119.914 -0.405 0.000 2.490 377 V HA -0.192 3.928 4.120 -0.000 0.000 0.250 377 V C 1.766 177.688 176.094 -0.286 0.000 1.061 377 V CA 2.461 64.451 62.300 -0.516 0.000 1.064 377 V CB -1.006 30.644 31.823 -0.288 0.000 0.670 377 V HN 0.252 nan 8.190 nan 0.000 0.461 378 D N 1.035 121.343 120.400 -0.153 0.000 2.312 378 D HA 0.106 4.746 4.640 -0.000 0.000 0.211 378 D C 2.099 178.351 176.300 -0.080 0.000 0.964 378 D CA 1.494 55.437 54.000 -0.095 0.000 0.877 378 D CB -0.067 40.704 40.800 -0.048 0.000 0.924 378 D HN 0.644 nan 8.370 nan 0.000 0.515 379 A N -0.038 122.733 122.820 -0.080 0.000 2.072 379 A HA 0.109 4.428 4.320 -0.000 0.000 0.216 379 A C 1.105 178.655 177.584 -0.056 0.000 1.156 379 A CA -0.014 52.004 52.037 -0.031 0.000 0.701 379 A CB -0.259 18.769 19.000 0.047 0.000 0.816 379 A HN 0.144 nan 8.150 nan 0.000 0.458 380 L N -0.047 121.095 121.223 -0.135 0.000 2.483 380 L HA 0.056 4.395 4.340 -0.000 0.000 0.275 380 L C 1.314 178.133 176.870 -0.085 0.000 1.220 380 L CA 0.108 54.886 54.840 -0.104 0.000 0.833 380 L CB 0.433 42.393 42.059 -0.165 0.000 1.102 380 L HN 0.251 nan 8.230 nan 0.000 0.490 381 K N 1.913 122.277 120.400 -0.060 0.000 2.474 381 K HA 0.248 4.568 4.320 -0.000 0.000 0.202 381 K C 1.560 178.089 176.600 -0.119 0.000 1.248 381 K CA 0.242 56.481 56.287 -0.079 0.000 0.946 381 K CB 0.671 33.143 32.500 -0.046 0.000 1.102 381 K HN 0.500 nan 8.250 nan 0.000 0.541 382 I N 2.640 123.161 120.570 -0.082 0.000 2.296 382 I HA -0.020 4.150 4.170 -0.000 0.000 0.242 382 I C -1.412 174.579 176.117 -0.209 0.000 1.087 382 I CA -0.009 61.230 61.300 -0.103 0.000 1.393 382 I CB -0.834 37.174 38.000 0.013 0.000 1.093 382 I HN 0.006 nan 8.210 nan 0.000 0.421 383 P HA 0.028 nan 4.420 nan 0.000 0.274 383 P C -1.367 175.748 177.300 -0.310 0.000 1.231 383 P CA 0.271 63.222 63.100 -0.247 0.000 0.790 383 P CB 0.407 31.895 31.700 -0.353 0.000 0.951 384 Y N 0.326 120.534 120.300 -0.153 0.000 2.310 384 Y HA 0.292 4.842 4.550 -0.000 0.000 0.326 384 Y C 1.113 176.912 175.900 -0.168 0.000 1.151 384 Y CA -0.342 57.679 58.100 -0.132 0.000 1.195 384 Y CB 0.668 39.067 38.460 -0.103 0.000 1.210 384 Y HN 0.147 nan 8.280 nan 0.000 0.483 385 I N 4.190 124.774 120.570 0.023 0.000 2.311 385 I HA 0.429 4.599 4.170 -0.000 0.000 0.297 385 I C 0.139 176.232 176.117 -0.038 0.000 1.131 385 I CA 0.225 61.489 61.300 -0.059 0.000 1.289 385 I CB -0.638 37.317 38.000 -0.075 0.000 1.446 385 I HN 0.676 nan 8.210 nan 0.000 0.524 386 A N 8.377 131.166 122.820 -0.053 0.000 2.564 386 A HA 0.838 5.158 4.320 -0.000 0.000 0.291 386 A C -2.838 174.718 177.584 -0.048 0.000 1.102 386 A CA -0.982 51.023 52.037 -0.054 0.000 0.660 386 A CB 1.345 20.306 19.000 -0.065 0.000 1.283 386 A HN 0.312 nan 8.150 nan 0.000 0.430 387 P HA 0.567 nan 4.420 nan 0.000 0.312 387 P C 0.356 177.645 177.300 -0.018 0.000 1.308 387 P CA 0.682 63.779 63.100 -0.005 0.000 0.743 387 P CB 0.746 32.444 31.700 -0.003 0.000 1.364 388 S N -2.330 113.369 115.700 -0.002 0.000 3.849 388 S HA -0.010 4.460 4.470 -0.000 0.000 0.654 388 S C -0.906 173.673 174.600 -0.036 0.000 1.808 388 S CA 0.583 58.681 58.200 -0.169 0.000 1.951 388 S CB -1.571 61.483 63.200 -0.242 0.000 0.330 388 S HN 0.704 nan 8.310 nan 0.000 1.627 389 F N -2.573 117.241 119.950 -0.227 0.000 2.829 389 F HA 0.642 5.169 4.527 -0.000 0.000 0.319 389 F C 0.824 176.307 175.800 -0.529 0.000 1.153 389 F CA -0.001 57.838 58.000 -0.270 0.000 0.912 389 F CB 0.723 39.623 39.000 -0.168 0.000 1.292 389 F HN 1.790 nan 8.300 nan 0.000 0.447 390 G N -0.446 108.096 108.800 -0.429 0.000 2.218 390 G HA2 0.206 4.166 3.960 -0.000 0.000 0.216 390 G HA3 0.206 4.166 3.960 -0.000 0.000 0.216 390 G C 0.363 175.002 174.900 -0.434 0.000 0.994 390 G CA -0.041 44.390 45.100 -1.115 0.000 0.637 390 G HN 1.715 nan 8.290 nan 0.000 0.505 391 G N -1.071 107.582 108.800 -0.245 0.000 2.580 391 G HA2 0.424 4.384 3.960 -0.000 0.000 0.278 391 G HA3 0.424 4.384 3.960 -0.000 0.000 0.278 391 G C 1.325 176.180 174.900 -0.075 0.000 1.212 391 G CA 0.457 45.466 45.100 -0.152 0.000 0.939 391 G HN 0.649 nan 8.290 nan 0.000 0.513 392 C N -0.560 118.661 119.300 -0.130 0.000 2.422 392 C HA 0.027 4.486 4.460 -0.000 0.000 0.279 392 C C 1.270 176.274 174.990 0.024 0.000 1.305 392 C CA 0.493 59.467 59.018 -0.072 0.000 1.757 392 C CB -1.012 26.634 27.740 -0.157 0.000 1.962 392 C HN 0.655 nan 8.230 nan 0.000 0.499 393 E N 1.018 121.241 120.200 0.038 0.000 2.331 393 E HA 0.278 4.628 4.350 -0.000 0.000 0.272 393 E C 0.078 176.737 176.600 0.099 0.000 1.036 393 E CA 0.144 56.608 56.400 0.107 0.000 0.864 393 E CB 0.563 30.387 29.700 0.205 0.000 1.035 393 E HN 0.203 nan 8.360 nan 0.000 0.408 394 S N 1.797 117.552 115.700 0.091 0.000 2.592 394 S HA 0.455 4.925 4.470 -0.000 0.000 0.271 394 S C 0.040 174.595 174.600 -0.075 0.000 1.326 394 S CA -0.367 57.860 58.200 0.044 0.000 1.024 394 S CB 0.254 63.526 63.200 0.121 0.000 0.921 394 S HN 0.311 nan 8.310 nan 0.000 0.527 395 I N 1.803 122.234 120.570 -0.232 0.000 2.722 395 I HA 0.504 4.674 4.170 -0.000 0.000 0.295 395 I C -1.007 174.787 176.117 -0.538 0.000 1.161 395 I CA -0.887 60.257 61.300 -0.260 0.000 1.032 395 I CB 2.158 40.101 38.000 -0.094 0.000 1.244 395 I HN 0.318 nan 8.210 nan 0.000 0.421 396 V N 1.396 121.031 119.914 -0.465 0.000 3.040 396 V HA 0.836 4.955 4.120 -0.000 0.000 0.312 396 V C -1.270 174.674 176.094 -0.250 0.000 1.115 396 V CA -0.538 61.471 62.300 -0.484 0.000 0.998 396 V CB 2.300 33.789 31.823 -0.556 0.000 1.042 396 V HN 0.909 nan 8.190 nan 0.000 0.433 397 D N 0.986 121.269 120.400 -0.195 0.000 2.742 397 D HA 0.179 4.819 4.640 -0.000 0.000 0.262 397 D C -1.552 174.684 176.300 -0.106 0.000 1.240 397 D CA -0.588 53.335 54.000 -0.127 0.000 0.752 397 D CB 2.188 42.939 40.800 -0.081 0.000 1.290 397 D HN 0.563 nan 8.370 nan 0.000 0.420 398 Q N 0.846 120.597 119.800 -0.082 0.000 2.462 398 Q HA 0.328 4.668 4.340 -0.000 0.000 0.247 398 Q C -1.836 174.157 176.000 -0.012 0.000 1.044 398 Q CA -1.908 53.860 55.803 -0.057 0.000 0.803 398 Q CB 1.896 30.600 28.738 -0.057 0.000 1.190 398 Q HN 0.187 nan 8.270 nan 0.000 0.507 399 P HA -0.335 nan 4.420 nan 0.000 0.219 399 P C 0.874 178.306 177.300 0.219 0.000 1.153 399 P CA 1.858 65.018 63.100 0.100 0.000 0.865 399 P CB 0.293 31.996 31.700 0.005 0.000 0.788 400 A N -1.021 121.876 122.820 0.127 0.000 1.873 400 A HA -0.225 4.094 4.320 -0.000 0.000 0.218 400 A C 2.210 179.998 177.584 0.340 0.000 1.193 400 A CA 2.101 54.269 52.037 0.218 0.000 0.629 400 A CB -1.554 17.551 19.000 0.176 0.000 0.826 400 A HN 0.178 nan 8.150 nan 0.000 0.447 401 I N -1.811 118.830 120.570 0.118 0.000 2.339 401 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 401 I C 2.656 178.758 176.117 -0.025 0.000 1.096 401 I CA 0.688 61.919 61.300 -0.114 0.000 1.408 401 I CB -0.321 37.403 38.000 -0.461 0.000 1.092 401 I HN 0.211 nan 8.210 nan 0.000 0.423 402 M N 0.694 120.291 119.600 -0.005 0.000 2.108 402 M HA -0.146 4.334 4.480 -0.000 0.000 0.261 402 M C 1.708 178.026 176.300 0.029 0.000 1.066 402 M CA 1.946 57.245 55.300 -0.000 0.000 1.107 402 M CB -0.714 31.887 32.600 0.001 0.000 1.356 402 M HN 0.244 nan 8.290 nan 0.000 0.406 403 S N -2.881 112.867 115.700 0.080 0.000 2.900 403 S HA 0.200 4.670 4.470 -0.000 0.000 0.253 403 S C 0.115 174.516 174.600 -0.332 0.000 1.029 403 S CA -0.510 57.620 58.200 -0.117 0.000 1.096 403 S CB 0.127 63.192 63.200 -0.224 0.000 1.067 403 S HN 0.408 nan 8.310 nan 0.000 0.610 404 Y N -0.800 119.571 120.300 0.118 0.000 2.830 404 Y HA 0.362 4.912 4.550 -0.000 0.000 0.255 404 Y C 0.855 176.882 175.900 0.211 0.000 1.130 404 Y CA -1.304 56.873 58.100 0.129 0.000 1.217 404 Y CB -0.059 38.464 38.460 0.104 0.000 1.296 404 Y HN 0.407 nan 8.280 nan 0.000 0.571 405 W N 2.561 123.918 121.300 0.095 0.000 2.465 405 W HA -0.152 4.508 4.660 -0.000 0.000 0.268 405 W C 1.255 177.801 176.519 0.045 0.000 1.242 405 W CA 1.747 59.131 57.345 0.064 0.000 1.248 405 W CB 0.320 29.801 29.460 0.035 0.000 1.118 405 W HN 0.356 nan 8.180 nan 0.000 0.587 406 D N 0.503 120.964 120.400 0.102 0.000 2.312 406 D HA -0.103 4.536 4.640 -0.000 0.000 0.211 406 D C 0.822 177.094 176.300 -0.045 0.000 0.964 406 D CA 0.689 54.688 54.000 -0.002 0.000 0.877 406 D CB -0.521 40.290 40.800 0.019 0.000 0.924 406 D HN 0.143 nan 8.370 nan 0.000 0.515 407 L N 1.232 122.450 121.223 -0.009 0.000 2.375 407 L HA 0.227 4.566 4.340 -0.000 0.000 0.268 407 L C 0.831 177.649 176.870 -0.087 0.000 1.058 407 L CA -0.963 53.873 54.840 -0.006 0.000 0.803 407 L CB 1.595 43.712 42.059 0.097 0.000 1.212 407 L HN -0.044 nan 8.230 nan 0.000 0.451 408 S N -0.246 115.411 115.700 -0.073 0.000 2.580 408 S HA 0.051 4.521 4.470 -0.000 0.000 0.274 408 S C 0.653 175.209 174.600 -0.074 0.000 1.329 408 S CA -0.553 57.585 58.200 -0.102 0.000 1.036 408 S CB 1.496 64.652 63.200 -0.073 0.000 0.919 408 S HN 0.723 nan 8.310 nan 0.000 0.515 409 Q N 2.443 122.189 119.800 -0.090 0.000 2.156 409 Q HA -0.243 4.097 4.340 -0.000 0.000 0.211 409 Q C 1.849 177.836 176.000 -0.022 0.000 0.995 409 Q CA 2.654 58.431 55.803 -0.043 0.000 0.877 409 Q CB -0.676 28.041 28.738 -0.035 0.000 0.920 409 Q HN 0.914 nan 8.270 nan 0.000 0.416 410 S N 0.294 115.975 115.700 -0.031 0.000 2.368 410 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 410 S C 1.418 176.000 174.600 -0.030 0.000 1.029 410 S CA 1.164 59.347 58.200 -0.028 0.000 0.988 410 S CB -0.347 62.834 63.200 -0.032 0.000 0.838 410 S HN 0.426 nan 8.310 nan 0.000 0.462 411 D N 1.135 121.521 120.400 -0.024 0.000 2.219 411 D HA 0.051 4.691 4.640 -0.000 0.000 0.205 411 D C 2.183 178.494 176.300 0.020 0.000 0.970 411 D CA 0.607 54.601 54.000 -0.011 0.000 0.851 411 D CB -0.130 40.674 40.800 0.006 0.000 0.943 411 D HN 0.335 nan 8.370 nan 0.000 0.488 412 R N 0.376 120.891 120.500 0.025 0.000 2.057 412 R HA 0.041 4.381 4.340 -0.000 0.000 0.229 412 R C 2.177 178.476 176.300 -0.001 0.000 1.136 412 R CA 1.137 57.255 56.100 0.030 0.000 0.952 412 R CB -0.323 29.997 30.300 0.033 0.000 0.848 412 R HN 0.055 nan 8.270 nan 0.000 0.430 413 A N 1.354 124.171 122.820 -0.004 0.000 2.125 413 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 413 A C 1.931 179.501 177.584 -0.024 0.000 1.156 413 A CA 1.169 53.203 52.037 -0.004 0.000 0.671 413 A CB -0.352 18.645 19.000 -0.005 0.000 0.794 413 A HN 0.214 nan 8.150 nan 0.000 0.459 414 K N -2.192 118.173 120.400 -0.059 0.000 2.360 414 K HA -0.133 4.187 4.320 -0.000 0.000 0.201 414 K C -0.331 176.115 176.600 -0.257 0.000 1.046 414 K CA 0.964 57.148 56.287 -0.171 0.000 0.940 414 K CB -0.112 32.263 32.500 -0.208 0.000 0.748 414 K HN 0.517 nan 8.250 nan 0.000 0.465 415 Y N -0.747 119.548 120.300 -0.007 0.000 2.658 415 Y HA 0.222 4.771 4.550 -0.000 0.000 0.273 415 Y C 0.761 176.667 175.900 0.010 0.000 0.992 415 Y CA -0.344 57.758 58.100 0.004 0.000 1.105 415 Y CB 0.948 39.425 38.460 0.029 0.000 1.188 415 Y HN 0.188 nan 8.280 nan 0.000 0.616 416 G N 0.192 109.082 108.800 0.150 0.000 2.347 416 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.247 416 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.247 416 G C 0.262 175.282 174.900 0.200 0.000 1.037 416 G CA 0.233 45.412 45.100 0.132 0.000 0.622 416 G HN 0.173 nan 8.290 nan 0.000 0.521 417 I N 2.562 123.156 120.570 0.039 0.000 2.671 417 I HA 0.244 4.414 4.170 -0.000 0.000 0.285 417 I C 0.833 176.941 176.117 -0.014 0.000 1.148 417 I CA 0.646 61.885 61.300 -0.102 0.000 1.386 417 I CB -0.093 37.614 38.000 -0.489 0.000 1.406 417 I HN 0.157 nan 8.210 nan 0.000 0.540 418 M N 5.132 124.759 119.600 0.044 0.000 2.508 418 M HA 0.255 4.735 4.480 -0.000 0.000 0.327 418 M C 0.713 177.056 176.300 0.072 0.000 1.160 418 M CA -0.627 54.713 55.300 0.067 0.000 0.980 418 M CB 1.562 34.219 32.600 0.095 0.000 1.693 418 M HN 0.323 nan 8.290 nan 0.000 0.452 419 D N 0.746 121.202 120.400 0.093 0.000 2.384 419 D HA -0.087 4.552 4.640 -0.000 0.000 0.222 419 D C 1.211 177.566 176.300 0.092 0.000 0.976 419 D CA 1.038 55.105 54.000 0.112 0.000 0.915 419 D CB -0.161 40.720 40.800 0.136 0.000 0.896 419 D HN 0.612 nan 8.370 nan 0.000 0.523 420 N N -0.498 118.257 118.700 0.091 0.000 2.305 420 N HA -0.021 4.718 4.740 -0.000 0.000 0.179 420 N C 0.391 175.953 175.510 0.087 0.000 1.019 420 N CA -0.362 52.748 53.050 0.101 0.000 0.869 420 N CB 0.278 38.837 38.487 0.120 0.000 1.000 420 N HN 0.020 nan 8.380 nan 0.000 0.431 421 L N 2.211 123.476 121.223 0.071 0.000 2.615 421 L HA 0.003 4.343 4.340 -0.000 0.000 0.284 421 L C -0.851 175.969 176.870 -0.083 0.000 1.237 421 L CA 0.753 55.600 54.840 0.012 0.000 0.905 421 L CB 0.484 42.524 42.059 -0.032 0.000 1.149 421 L HN -0.204 nan 8.230 nan 0.000 0.499 422 V N 6.525 126.306 119.914 -0.221 0.000 2.525 422 V HA 0.476 4.596 4.120 -0.000 0.000 0.299 422 V C -0.078 175.777 176.094 -0.399 0.000 1.034 422 V CA -0.801 61.298 62.300 -0.334 0.000 0.863 422 V CB 1.736 33.279 31.823 -0.466 0.000 0.999 422 V HN 0.698 nan 8.190 nan 0.000 0.423 423 R N 3.708 124.076 120.500 -0.219 0.000 2.215 423 R HA 0.412 4.752 4.340 -0.000 0.000 0.336 423 R C -1.668 174.588 176.300 -0.074 0.000 0.996 423 R CA -0.422 55.603 56.100 -0.123 0.000 0.847 423 R CB 0.877 31.120 30.300 -0.094 0.000 1.127 423 R HN 0.562 nan 8.270 nan 0.000 0.465 424 F N 2.277 122.163 119.950 -0.108 0.000 2.404 424 F HA 0.205 4.732 4.527 -0.000 0.000 0.354 424 F C 0.114 175.792 175.800 -0.202 0.000 1.122 424 F CA -0.250 57.644 58.000 -0.176 0.000 1.080 424 F CB 1.665 40.560 39.000 -0.175 0.000 1.131 424 F HN 0.286 nan 8.300 nan 0.000 0.471 425 S N 6.983 122.608 115.700 -0.125 0.000 2.434 425 S HA 0.417 4.887 4.470 -0.000 0.000 0.318 425 S C -0.663 174.023 174.600 0.144 0.000 1.062 425 S CA -0.499 57.760 58.200 0.098 0.000 1.116 425 S CB -0.520 62.745 63.200 0.109 0.000 0.977 425 S HN 0.390 nan 8.310 nan 0.000 0.480 426 F N 4.082 124.335 119.950 0.504 0.000 2.502 426 F HA 0.354 4.881 4.527 -0.000 0.000 0.371 426 F C 1.616 177.598 175.800 0.303 0.000 1.083 426 F CA 0.339 58.612 58.000 0.455 0.000 1.174 426 F CB 0.293 39.493 39.000 0.333 0.000 1.096 426 F HN 0.713 nan 8.300 nan 0.000 0.545 427 G N 1.941 110.984 108.800 0.407 0.000 2.597 427 G HA2 0.125 4.085 3.960 -0.000 0.000 0.194 427 G HA3 0.125 4.085 3.960 -0.000 0.000 0.194 427 G C 0.515 175.560 174.900 0.242 0.000 1.625 427 G CA -0.134 45.118 45.100 0.254 0.000 1.050 427 G HN 0.476 nan 8.290 nan 0.000 0.531 428 V N 0.014 120.026 119.914 0.162 0.000 3.398 428 V HA 0.217 4.337 4.120 -0.000 0.000 0.298 428 V C 0.310 176.473 176.094 0.114 0.000 1.496 428 V CA 0.118 62.493 62.300 0.124 0.000 1.044 428 V CB 0.011 31.874 31.823 0.066 0.000 0.880 428 V HN 0.583 nan 8.190 nan 0.000 0.443 429 E N 0.809 121.091 120.200 0.136 0.000 2.425 429 E HA 0.073 4.423 4.350 -0.000 0.000 0.258 429 E C -0.105 176.573 176.600 0.130 0.000 1.151 429 E CA 0.115 56.585 56.400 0.118 0.000 0.958 429 E CB 0.280 30.053 29.700 0.122 0.000 0.968 429 E HN 0.270 nan 8.360 nan 0.000 0.451 430 D N 0.330 120.792 120.400 0.103 0.000 2.493 430 D HA -0.069 4.571 4.640 -0.000 0.000 0.240 430 D C 0.230 176.621 176.300 0.152 0.000 1.142 430 D CA 0.150 54.216 54.000 0.110 0.000 0.872 430 D CB 0.297 41.138 40.800 0.068 0.000 1.173 430 D HN 0.336 nan 8.370 nan 0.000 0.467 431 F N 3.367 123.319 119.950 0.005 0.000 2.063 431 F HA -0.280 4.246 4.527 -0.000 0.000 0.298 431 F C 1.726 177.516 175.800 -0.015 0.000 1.109 431 F CA 1.754 59.740 58.000 -0.024 0.000 1.212 431 F CB -0.315 38.652 39.000 -0.054 0.000 0.973 431 F HN 0.425 nan 8.300 nan 0.000 0.480 432 D N 0.408 120.661 120.400 -0.245 0.000 2.116 432 D HA -0.210 4.430 4.640 -0.000 0.000 0.193 432 D C 1.993 178.163 176.300 -0.217 0.000 0.998 432 D CA 1.800 55.593 54.000 -0.345 0.000 0.836 432 D CB -0.658 40.048 40.800 -0.156 0.000 0.951 432 D HN 0.347 nan 8.370 nan 0.000 0.449 433 D N 0.139 120.488 120.400 -0.086 0.000 2.123 433 D HA -0.108 4.532 4.640 -0.000 0.000 0.196 433 D C 2.399 178.689 176.300 -0.015 0.000 0.992 433 D CA 0.426 54.406 54.000 -0.034 0.000 0.833 433 D CB -0.293 40.514 40.800 0.011 0.000 0.954 433 D HN 0.228 nan 8.370 nan 0.000 0.455 434 L N 0.512 121.745 121.223 0.015 0.000 2.005 434 L HA -0.151 4.188 4.340 -0.000 0.000 0.207 434 L C 2.526 179.399 176.870 0.006 0.000 1.072 434 L CA 1.151 56.050 54.840 0.098 0.000 0.744 434 L CB -0.357 41.849 42.059 0.245 0.000 0.895 434 L HN -0.026 nan 8.230 nan 0.000 0.433 435 K N 0.389 120.676 120.400 -0.187 0.000 2.015 435 K HA -0.282 4.037 4.320 -0.000 0.000 0.216 435 K C 2.081 178.597 176.600 -0.141 0.000 1.052 435 K CA 1.897 58.024 56.287 -0.266 0.000 0.937 435 K CB -0.269 31.821 32.500 -0.684 0.000 0.719 435 K HN 0.277 nan 8.250 nan 0.000 0.446 436 A N 1.155 123.887 122.820 -0.146 0.000 1.917 436 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 436 A C 1.912 179.488 177.584 -0.013 0.000 1.182 436 A CA 2.312 54.305 52.037 -0.074 0.000 0.633 436 A CB -0.938 18.020 19.000 -0.071 0.000 0.819 436 A HN 0.649 nan 8.150 nan 0.000 0.448 437 D N -0.141 120.264 120.400 0.009 0.000 2.078 437 D HA -0.131 4.509 4.640 -0.000 0.000 0.193 437 D C 1.812 178.172 176.300 0.099 0.000 0.990 437 D CA 1.601 55.633 54.000 0.053 0.000 0.827 437 D CB -0.264 40.581 40.800 0.075 0.000 0.975 437 D HN 0.476 nan 8.370 nan 0.000 0.451 438 I N 0.171 120.810 120.570 0.115 0.000 2.127 438 I HA -0.284 3.886 4.170 -0.000 0.000 0.241 438 I C 2.599 178.802 176.117 0.144 0.000 1.075 438 I CA 0.793 62.203 61.300 0.184 0.000 1.334 438 I CB -0.383 37.665 38.000 0.081 0.000 1.040 438 I HN 0.125 nan 8.210 nan 0.000 0.405 439 L N 0.347 121.599 121.223 0.047 0.000 2.012 439 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 439 L C 2.835 179.749 176.870 0.073 0.000 1.073 439 L CA 1.594 56.458 54.840 0.041 0.000 0.748 439 L CB -0.749 41.326 42.059 0.027 0.000 0.891 439 L HN 0.455 nan 8.230 nan 0.000 0.431 440 Q N 0.634 120.476 119.800 0.070 0.000 2.061 440 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 440 Q C 2.084 178.149 176.000 0.108 0.000 0.984 440 Q CA 2.224 58.069 55.803 0.071 0.000 0.846 440 Q CB -0.160 28.608 28.738 0.050 0.000 0.902 440 Q HN 0.496 nan 8.270 nan 0.000 0.421 441 A N 0.688 123.607 122.820 0.165 0.000 2.121 441 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 441 A C 2.060 179.840 177.584 0.326 0.000 1.154 441 A CA 0.607 52.791 52.037 0.246 0.000 0.679 441 A CB -0.381 18.776 19.000 0.263 0.000 0.795 441 A HN 0.443 nan 8.150 nan 0.000 0.458 442 L N -0.773 120.561 121.223 0.186 0.000 2.599 442 L HA 0.027 4.367 4.340 -0.000 0.000 0.230 442 L C 0.458 177.352 176.870 0.039 0.000 1.141 442 L CA 0.287 55.110 54.840 -0.029 0.000 0.877 442 L CB 0.076 41.954 42.059 -0.302 0.000 1.009 442 L HN 0.171 nan 8.230 nan 0.000 0.447 443 D N -1.211 119.241 120.400 0.086 0.000 2.427 443 D HA 0.087 4.727 4.640 -0.000 0.000 0.224 443 D C 0.798 177.140 176.300 0.070 0.000 1.157 443 D CA 0.265 54.312 54.000 0.079 0.000 0.828 443 D CB 0.582 41.424 40.800 0.069 0.000 0.974 443 D HN 0.098 nan 8.370 nan 0.000 0.498 444 S N -0.589 115.162 115.700 0.084 0.000 2.855 444 S HA 0.330 4.799 4.470 -0.000 0.000 0.249 444 S C 0.618 175.267 174.600 0.082 0.000 1.033 444 S CA -0.387 57.862 58.200 0.080 0.000 1.038 444 S CB 1.035 64.291 63.200 0.092 0.000 0.960 444 S HN 0.073 nan 8.310 nan 0.000 0.548 445 I N 0.000 120.612 120.570 0.070 0.000 2.984 445 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 445 I CA 0.000 61.336 61.300 0.060 0.000 1.566 445 I CB 0.000 38.020 38.000 0.033 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494