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 1t3a_1_A DATA FIRST_RESID 1 DATA SEQUENCE PKINSFNYND PVNDRTILYI KPGGCQEFYK SFNIMKNIWI IPERNVIGTT DATA SEQUENCE PQDFHPPTSL KNGDSSYYDP NYLQSDEEKD RFLKIVTKIF NRINNNLSGG DATA SEQUENCE ILLEELSKAN PYLGNDNTPD NQFHIGDASA VEIKFSNGSQ DILLPNVIIM DATA SEQUENCE GAEPDLFETN SSNISLRNNY MPSNHGFGSI AIVTFSPEYS FRFNDNSMNE DATA SEQUENCE FIQDPALTLM HELIHSLHGL YGAKGITTKY TITXXXXXXX XXXXGTNIEE DATA SEQUENCE FLTFGGTDLN IITSAQSNDI YTNLLADYKK IASKLSKVQV SNPLLNPYKD DATA SEQUENCE VFEAKYGLDK DASGIYSVNI NKFNDIFKKL YSFTEFDLAT KFQVKCRQTY DATA SEQUENCE IGQYKYFKLS NLLNDSIYNI SEGYNINNLK VNFRGQNANL NPRIITPITG DATA SEQUENCE RGLVKKIIRF C 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.299 177.300 -0.001 0.000 1.155 1 P CA 0.000 63.104 63.100 0.006 0.000 0.800 1 P CB 0.000 31.710 31.700 0.017 0.000 0.726 2 K N 0.750 121.139 120.400 -0.018 0.000 2.156 2 K HA 0.532 4.852 4.320 -0.000 0.000 0.271 2 K C -0.006 176.564 176.600 -0.050 0.000 0.995 2 K CA -0.588 55.678 56.287 -0.036 0.000 0.890 2 K CB 1.050 33.521 32.500 -0.049 0.000 1.073 2 K HN 0.374 nan 8.250 nan 0.000 0.454 3 I N 2.911 123.447 120.570 -0.058 0.000 2.359 3 I HA 0.188 4.358 4.170 -0.000 0.000 0.294 3 I C 0.091 176.104 176.117 -0.174 0.000 0.987 3 I CA -0.768 60.479 61.300 -0.088 0.000 1.225 3 I CB 0.982 38.964 38.000 -0.031 0.000 1.366 3 I HN 0.311 nan 8.210 nan 0.000 0.466 4 N N 4.310 122.852 118.700 -0.265 0.000 2.438 4 N HA 0.288 5.028 4.740 -0.000 0.000 0.282 4 N C -0.624 174.518 175.510 -0.614 0.000 1.037 4 N CA -0.251 52.507 53.050 -0.486 0.000 0.942 4 N CB 1.617 39.730 38.487 -0.623 0.000 1.136 4 N HN 0.394 nan 8.380 nan 0.000 0.481 5 S N 2.218 117.560 115.700 -0.598 0.000 2.438 5 S HA 0.539 5.008 4.470 -0.000 0.000 0.316 5 S C -0.588 173.715 174.600 -0.496 0.000 1.084 5 S CA -0.560 57.387 58.200 -0.421 0.000 1.107 5 S CB 0.133 63.201 63.200 -0.220 0.000 0.981 5 S HN 0.293 nan 8.310 nan 0.000 0.466 6 F N 1.756 121.654 119.950 -0.088 0.000 2.523 6 F HA 0.492 5.019 4.527 -0.000 0.000 0.329 6 F C 0.742 176.473 175.800 -0.115 0.000 1.061 6 F CA -1.116 56.845 58.000 -0.065 0.000 0.967 6 F CB 1.152 40.147 39.000 -0.007 0.000 1.218 6 F HN 0.343 nan 8.300 nan 0.000 0.480 7 N N 0.493 119.302 118.700 0.182 0.000 2.443 7 N HA 0.068 4.808 4.740 -0.000 0.000 0.295 7 N C 0.465 176.038 175.510 0.105 0.000 1.076 7 N CA -0.463 52.647 53.050 0.101 0.000 0.919 7 N CB 1.266 39.820 38.487 0.111 0.000 1.176 7 N HN 0.701 nan 8.380 nan 0.000 0.487 8 Y N 2.748 123.024 120.300 -0.040 0.000 2.256 8 Y HA -0.224 4.326 4.550 -0.000 0.000 0.288 8 Y C 1.691 177.742 175.900 0.252 0.000 1.155 8 Y CA 1.866 59.993 58.100 0.044 0.000 1.203 8 Y CB 0.011 38.500 38.460 0.048 0.000 0.980 8 Y HN 0.607 nan 8.280 nan 0.000 0.530 9 N N -0.651 118.148 118.700 0.164 0.000 2.449 9 N HA -0.049 4.691 4.740 -0.000 0.000 0.191 9 N C -0.792 174.755 175.510 0.063 0.000 1.161 9 N CA 0.359 53.464 53.050 0.090 0.000 0.863 9 N CB -0.724 37.842 38.487 0.132 0.000 0.980 9 N HN 0.113 nan 8.380 nan 0.000 0.458 10 D N 2.678 123.142 120.400 0.107 0.000 2.455 10 D HA 0.107 4.746 4.640 -0.000 0.000 0.241 10 D C -2.020 174.282 176.300 0.003 0.000 1.138 10 D CA -0.997 53.062 54.000 0.099 0.000 0.877 10 D CB 0.824 41.745 40.800 0.201 0.000 1.187 10 D HN 0.284 nan 8.370 nan 0.000 0.451 11 P HA -0.012 nan 4.420 nan 0.000 0.272 11 P C -0.167 177.061 177.300 -0.121 0.000 1.223 11 P CA -0.408 62.660 63.100 -0.054 0.000 0.784 11 P CB 0.687 32.377 31.700 -0.016 0.000 0.923 12 V N 3.091 122.906 119.914 -0.164 0.000 2.599 12 V HA -0.069 4.051 4.120 -0.000 0.000 0.300 12 V C 1.534 177.557 176.094 -0.117 0.000 1.034 12 V CA 0.762 62.924 62.300 -0.231 0.000 1.115 12 V CB -0.371 31.298 31.823 -0.255 0.000 0.934 12 V HN 0.750 nan 8.190 nan 0.000 0.485 13 N N 1.130 119.766 118.700 -0.107 0.000 2.159 13 N HA 0.085 4.825 4.740 -0.000 0.000 0.217 13 N C 0.139 175.640 175.510 -0.015 0.000 1.223 13 N CA -0.029 52.993 53.050 -0.046 0.000 0.896 13 N CB 0.252 38.721 38.487 -0.029 0.000 1.064 13 N HN 0.595 nan 8.380 nan 0.000 0.518 14 D N -0.264 120.148 120.400 0.020 0.000 3.059 14 D HA -0.205 4.434 4.640 -0.000 0.000 0.220 14 D C 0.666 177.059 176.300 0.154 0.000 1.169 14 D CA 0.850 54.941 54.000 0.151 0.000 0.902 14 D CB -0.668 40.153 40.800 0.035 0.000 1.116 14 D HN 0.613 nan 8.370 nan 0.000 0.417 15 R N -1.179 119.389 120.500 0.113 0.000 3.007 15 R HA 0.115 4.455 4.340 -0.000 0.000 0.162 15 R C 2.142 178.560 176.300 0.197 0.000 1.083 15 R CA 0.883 57.067 56.100 0.139 0.000 1.093 15 R CB -0.360 29.979 30.300 0.066 0.000 1.305 15 R HN 0.173 nan 8.270 nan 0.000 0.511 16 T N -1.137 113.454 114.554 0.063 0.000 3.022 16 T HA 0.419 4.769 4.350 -0.000 0.000 0.250 16 T C 0.733 175.289 174.700 -0.239 0.000 1.060 16 T CA 0.098 62.140 62.100 -0.097 0.000 1.013 16 T CB 0.299 69.165 68.868 -0.004 0.000 0.982 16 T HN -0.031 nan 8.240 nan 0.000 0.508 17 I N 2.525 122.982 120.570 -0.189 0.000 2.468 17 I HA 0.551 4.721 4.170 -0.000 0.000 0.285 17 I C -1.258 174.667 176.117 -0.319 0.000 1.039 17 I CA -1.214 59.830 61.300 -0.427 0.000 1.074 17 I CB 1.808 39.443 38.000 -0.609 0.000 1.228 17 I HN 0.139 nan 8.210 nan 0.000 0.436 18 L N 3.724 124.727 121.223 -0.366 0.000 2.947 18 L HA 0.605 4.945 4.340 -0.000 0.000 0.272 18 L C -1.667 174.842 176.870 -0.603 0.000 1.071 18 L CA -1.087 53.472 54.840 -0.469 0.000 0.987 18 L CB 0.465 42.410 42.059 -0.189 0.000 1.577 18 L HN 0.188 nan 8.230 nan 0.000 0.373 19 Y N 0.665 120.848 120.300 -0.195 0.000 2.342 19 Y HA 0.813 5.363 4.550 -0.000 0.000 0.334 19 Y C -0.099 175.781 175.900 -0.035 0.000 1.067 19 Y CA -0.525 57.513 58.100 -0.103 0.000 1.128 19 Y CB 1.389 39.770 38.460 -0.132 0.000 1.200 19 Y HN 0.336 nan 8.280 nan 0.000 0.464 20 I N 3.177 123.879 120.570 0.220 0.000 2.545 20 I HA 0.373 4.542 4.170 -0.000 0.000 0.292 20 I C -0.633 175.558 176.117 0.124 0.000 1.040 20 I CA -1.118 60.263 61.300 0.136 0.000 1.068 20 I CB 2.239 40.218 38.000 -0.034 0.000 1.251 20 I HN 0.458 nan 8.210 nan 0.000 0.424 21 K N 7.589 127.933 120.400 -0.093 0.000 2.464 21 K HA 0.501 4.821 4.320 -0.000 0.000 0.252 21 K C -2.717 173.775 176.600 -0.180 0.000 1.000 21 K CA -1.554 54.487 56.287 -0.409 0.000 0.951 21 K CB 1.465 33.287 32.500 -1.130 0.000 1.183 21 K HN 0.155 nan 8.250 nan 0.000 0.445 22 P HA 0.075 nan 4.420 nan 0.000 0.272 22 P C -0.219 177.066 177.300 -0.025 0.000 1.240 22 P CA -0.337 62.766 63.100 0.005 0.000 0.791 22 P CB 0.697 32.447 31.700 0.084 0.000 0.978 23 G N -0.000 108.794 108.800 -0.009 0.000 2.432 23 G HA2 0.346 4.306 3.960 -0.000 0.000 0.239 23 G HA3 0.346 4.306 3.960 -0.000 0.000 0.239 23 G C 0.900 175.804 174.900 0.008 0.000 1.291 23 G CA 0.235 45.329 45.100 -0.010 0.000 0.863 23 G HN 0.865 nan 8.290 nan 0.000 0.560 24 G N -0.408 108.391 108.800 -0.002 0.000 2.159 24 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.256 24 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.256 24 G C 0.376 175.287 174.900 0.018 0.000 0.977 24 G CA 0.431 45.540 45.100 0.015 0.000 0.652 24 G HN 0.996 nan 8.290 nan 0.000 0.531 25 C N -0.713 118.580 119.300 -0.011 0.000 2.529 25 C HA 0.715 5.175 4.460 -0.000 0.000 0.329 25 C C 1.063 175.982 174.990 -0.118 0.000 1.194 25 C CA -0.479 58.530 59.018 -0.014 0.000 1.779 25 C CB 1.924 29.697 27.740 0.054 0.000 2.322 25 C HN 0.476 nan 8.230 nan 0.000 0.500 26 Q N 0.274 119.997 119.800 -0.128 0.000 2.247 26 Q HA 0.173 4.513 4.340 -0.000 0.000 0.211 26 Q C 0.260 176.094 176.000 -0.276 0.000 0.861 26 Q CA 0.404 56.104 55.803 -0.172 0.000 0.949 26 Q CB 0.273 28.954 28.738 -0.095 0.000 1.115 26 Q HN 0.895 nan 8.270 nan 0.000 0.507 27 E N -1.247 118.705 120.200 -0.414 0.000 2.416 27 E HA 0.447 4.797 4.350 -0.000 0.000 0.273 27 E C -1.189 174.889 176.600 -0.869 0.000 0.935 27 E CA -0.956 55.125 56.400 -0.532 0.000 0.784 27 E CB 0.950 30.417 29.700 -0.388 0.000 1.301 27 E HN -0.144 nan 8.360 nan 0.000 0.454 28 F N 0.861 120.505 119.950 -0.510 0.000 2.384 28 F HA 0.361 4.887 4.527 -0.000 0.000 0.338 28 F C -0.497 175.051 175.800 -0.421 0.000 1.103 28 F CA -0.073 57.686 58.000 -0.402 0.000 1.157 28 F CB 0.677 39.537 39.000 -0.233 0.000 1.167 28 F HN 0.347 nan 8.300 nan 0.000 0.529 29 Y N 0.942 121.410 120.300 0.280 0.000 2.425 29 Y HA 0.315 4.865 4.550 -0.000 0.000 0.344 29 Y C -0.051 176.027 175.900 0.297 0.000 0.969 29 Y CA -1.661 56.599 58.100 0.266 0.000 1.052 29 Y CB 1.376 39.939 38.460 0.171 0.000 1.215 29 Y HN 0.412 nan 8.280 nan 0.000 0.451 30 K N 1.987 122.664 120.400 0.462 0.000 2.472 30 K HA 0.305 4.625 4.320 -0.000 0.000 0.280 30 K C -0.672 175.919 176.600 -0.016 0.000 1.028 30 K CA 0.439 56.729 56.287 0.005 0.000 1.045 30 K CB 0.266 32.722 32.500 -0.073 0.000 0.902 30 K HN 0.755 nan 8.250 nan 0.000 0.478 31 S N 3.072 118.588 115.700 -0.306 0.000 2.599 31 S HA 0.615 5.085 4.470 -0.000 0.000 0.294 31 S C -1.277 173.074 174.600 -0.416 0.000 1.094 31 S CA -0.724 57.439 58.200 -0.061 0.000 0.931 31 S CB 0.848 64.140 63.200 0.154 0.000 1.093 31 S HN 0.457 nan 8.310 nan 0.000 0.488 32 F N 1.491 121.550 119.950 0.182 0.000 2.539 32 F HA 0.409 4.936 4.527 -0.000 0.000 0.318 32 F C 0.233 175.868 175.800 -0.274 0.000 1.135 32 F CA -0.977 56.911 58.000 -0.186 0.000 0.915 32 F CB 1.164 40.016 39.000 -0.246 0.000 1.176 32 F HN 0.407 nan 8.300 nan 0.000 0.440 33 N N 3.827 122.120 118.700 -0.678 0.000 2.807 33 N HA 0.102 4.842 4.740 -0.000 0.000 0.259 33 N C 0.998 176.330 175.510 -0.298 0.000 1.149 33 N CA 0.130 52.491 53.050 -1.149 0.000 1.042 33 N CB 0.146 37.608 38.487 -1.708 0.000 1.367 33 N HN 0.836 nan 8.380 nan 0.000 0.516 34 I N 2.089 122.540 120.570 -0.198 0.000 2.335 34 I HA -0.174 3.996 4.170 -0.000 0.000 0.251 34 I C 0.495 176.470 176.117 -0.237 0.000 1.129 34 I CA 1.168 62.355 61.300 -0.188 0.000 1.402 34 I CB 0.114 37.842 38.000 -0.454 0.000 1.069 34 I HN 0.615 nan 8.210 nan 0.000 0.424 35 M N -1.941 117.508 119.600 -0.252 0.000 2.790 35 M HA 0.334 4.813 4.480 -0.000 0.000 0.272 35 M C -0.441 175.774 176.300 -0.142 0.000 1.168 35 M CA -1.157 54.050 55.300 -0.155 0.000 0.829 35 M CB 0.880 33.437 32.600 -0.072 0.000 1.675 35 M HN -0.382 nan 8.290 nan 0.000 0.505 36 K N 2.419 122.772 120.400 -0.079 0.000 2.397 36 K HA -0.056 4.263 4.320 -0.000 0.000 0.263 36 K C -0.117 176.484 176.600 0.001 0.000 1.143 36 K CA 1.598 57.861 56.287 -0.040 0.000 1.207 36 K CB -0.630 31.859 32.500 -0.017 0.000 0.804 36 K HN 0.823 nan 8.250 nan 0.000 0.494 37 N N 1.794 120.520 118.700 0.043 0.000 2.828 37 N HA -0.242 4.498 4.740 -0.000 0.000 0.248 37 N C -0.789 174.845 175.510 0.208 0.000 1.044 37 N CA 1.508 54.657 53.050 0.166 0.000 0.851 37 N CB -1.239 37.323 38.487 0.124 0.000 1.136 37 N HN 0.565 nan 8.380 nan 0.000 0.572 38 I N -0.102 120.506 120.570 0.064 0.000 2.436 38 I HA 0.368 4.537 4.170 -0.000 0.000 0.289 38 I C -0.491 175.599 176.117 -0.045 0.000 1.010 38 I CA -0.640 60.724 61.300 0.107 0.000 1.098 38 I CB 1.038 39.085 38.000 0.078 0.000 1.266 38 I HN -0.106 nan 8.210 nan 0.000 0.434 39 W N 6.370 127.706 121.300 0.060 0.000 2.761 39 W HA 0.634 5.294 4.660 -0.000 0.000 0.340 39 W C -0.585 175.998 176.519 0.107 0.000 1.072 39 W CA -0.387 57.002 57.345 0.073 0.000 1.215 39 W CB 1.446 30.949 29.460 0.073 0.000 1.420 39 W HN 0.126 nan 8.180 nan 0.000 0.519 40 I N 4.111 124.898 120.570 0.361 0.000 2.378 40 I HA 0.380 4.550 4.170 -0.000 0.000 0.291 40 I C -0.450 175.942 176.117 0.460 0.000 0.992 40 I CA -0.857 60.648 61.300 0.341 0.000 1.154 40 I CB 1.010 39.136 38.000 0.210 0.000 1.315 40 I HN 0.187 nan 8.210 nan 0.000 0.448 41 I N 8.409 129.222 120.570 0.406 0.000 2.405 41 I HA 0.258 4.428 4.170 -0.000 0.000 0.280 41 I C -2.094 174.220 176.117 0.328 0.000 1.027 41 I CA -1.730 59.784 61.300 0.357 0.000 1.161 41 I CB 1.533 39.664 38.000 0.219 0.000 1.300 41 I HN 0.301 nan 8.210 nan 0.000 0.463 42 P HA 0.162 nan 4.420 nan 0.000 0.230 42 P C -0.621 176.638 177.300 -0.068 0.000 1.791 42 P CA 0.248 63.529 63.100 0.302 0.000 1.020 42 P CB 0.238 32.172 31.700 0.391 0.000 1.977 43 E N 1.363 121.421 120.200 -0.236 0.000 2.408 43 E HA 0.349 4.699 4.350 -0.000 0.000 0.275 43 E C 0.093 176.449 176.600 -0.407 0.000 0.935 43 E CA -1.011 55.155 56.400 -0.391 0.000 0.775 43 E CB 1.828 31.145 29.700 -0.638 0.000 1.277 43 E HN 0.158 nan 8.360 nan 0.000 0.455 44 R N 1.427 121.696 120.500 -0.386 0.000 2.643 44 R HA 0.122 4.462 4.340 -0.000 0.000 0.270 44 R C 0.373 176.590 176.300 -0.137 0.000 1.061 44 R CA -0.244 55.712 56.100 -0.239 0.000 1.107 44 R CB -0.028 30.122 30.300 -0.251 0.000 0.999 44 R HN 0.365 nan 8.270 nan 0.000 0.460 45 N N 2.479 121.195 118.700 0.027 0.000 2.415 45 N HA -0.005 4.735 4.740 -0.000 0.000 0.250 45 N C 0.760 176.396 175.510 0.211 0.000 1.127 45 N CA -0.085 53.007 53.050 0.070 0.000 0.945 45 N CB 0.730 39.271 38.487 0.089 0.000 1.196 45 N HN 0.420 nan 8.380 nan 0.000 0.499 46 V N 2.315 122.326 119.914 0.160 0.000 3.649 46 V HA 0.291 4.411 4.120 -0.000 0.000 0.275 46 V C 1.056 177.259 176.094 0.181 0.000 1.281 46 V CA -0.097 62.359 62.300 0.259 0.000 1.143 46 V CB -0.751 31.142 31.823 0.116 0.000 0.892 46 V HN 0.415 nan 8.190 nan 0.000 0.441 47 I N 3.191 123.838 120.570 0.128 0.000 2.828 47 I HA 0.290 4.459 4.170 -0.000 0.000 0.292 47 I C 1.546 177.713 176.117 0.082 0.000 1.206 47 I CA 1.583 62.939 61.300 0.094 0.000 1.420 47 I CB -0.349 37.699 38.000 0.080 0.000 1.368 47 I HN 0.534 nan 8.210 nan 0.000 0.556 48 G N 3.818 112.660 108.800 0.069 0.000 2.198 48 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.257 48 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.257 48 G C 0.127 175.060 174.900 0.056 0.000 1.042 48 G CA 0.373 45.505 45.100 0.054 0.000 0.791 48 G HN 0.953 nan 8.290 nan 0.000 0.502 49 T N -3.650 110.958 114.554 0.090 0.000 2.865 49 T HA 0.787 5.137 4.350 -0.000 0.000 0.294 49 T C -0.443 174.339 174.700 0.136 0.000 1.119 49 T CA 0.061 62.225 62.100 0.107 0.000 1.007 49 T CB 2.642 71.606 68.868 0.160 0.000 1.225 49 T HN 0.445 nan 8.240 nan 0.000 0.515 50 T N 2.459 117.098 114.554 0.141 0.000 2.856 50 T HA 0.490 4.840 4.350 -0.000 0.000 0.283 50 T C -1.954 172.873 174.700 0.211 0.000 1.008 50 T CA -1.496 60.684 62.100 0.133 0.000 0.997 50 T CB 1.593 70.512 68.868 0.085 0.000 0.992 50 T HN 0.365 nan 8.240 nan 0.000 0.454 51 P HA -0.182 nan 4.420 nan 0.000 0.218 51 P C 1.507 178.958 177.300 0.252 0.000 1.150 51 P CA 1.127 64.329 63.100 0.169 0.000 0.841 51 P CB 0.238 31.991 31.700 0.089 0.000 0.784 52 Q N -1.108 118.827 119.800 0.225 0.000 2.311 52 Q HA -0.083 4.257 4.340 -0.000 0.000 0.203 52 Q C 1.498 177.610 176.000 0.187 0.000 0.954 52 Q CA 0.988 56.944 55.803 0.255 0.000 0.885 52 Q CB -0.804 28.015 28.738 0.134 0.000 0.963 52 Q HN 0.375 nan 8.270 nan 0.000 0.471 53 D N -0.188 120.299 120.400 0.145 0.000 2.263 53 D HA -0.110 4.530 4.640 -0.000 0.000 0.208 53 D C 1.177 177.440 176.300 -0.063 0.000 0.971 53 D CA 0.733 54.736 54.000 0.005 0.000 0.867 53 D CB -0.088 40.668 40.800 -0.073 0.000 0.929 53 D HN 0.246 nan 8.370 nan 0.000 0.492 54 F N 0.156 120.113 119.950 0.011 0.000 2.615 54 F HA 0.007 4.534 4.527 -0.000 0.000 0.297 54 F C 1.344 177.105 175.800 -0.065 0.000 1.124 54 F CA 0.278 58.269 58.000 -0.015 0.000 1.451 54 F CB -0.108 38.810 39.000 -0.137 0.000 1.103 54 F HN -0.086 nan 8.300 nan 0.000 0.569 55 H N 1.254 120.400 119.070 0.126 0.000 2.764 55 H HA 0.143 4.699 4.556 -0.000 0.000 0.341 55 H C -2.038 173.183 175.328 -0.178 0.000 1.072 55 H CA -1.900 54.150 56.048 0.003 0.000 1.444 55 H CB 0.305 30.056 29.762 -0.017 0.000 1.458 55 H HN -0.195 nan 8.280 nan 0.000 0.572 56 P HA -0.007 nan 4.420 nan 0.000 0.263 56 P C -1.812 175.285 177.300 -0.339 0.000 1.195 56 P CA -0.770 62.151 63.100 -0.298 0.000 0.762 56 P CB 0.318 31.956 31.700 -0.105 0.000 0.799 57 P HA -0.036 nan 4.420 nan 0.000 0.221 57 P C 0.266 177.452 177.300 -0.190 0.000 1.150 57 P CA 1.308 64.205 63.100 -0.338 0.000 0.800 57 P CB 0.440 31.904 31.700 -0.395 0.000 0.787 58 T N -3.160 111.295 114.554 -0.165 0.000 2.900 58 T HA 0.457 4.807 4.350 -0.000 0.000 0.303 58 T C 0.630 175.299 174.700 -0.052 0.000 1.142 58 T CA -0.393 61.657 62.100 -0.083 0.000 1.007 58 T CB 1.438 70.275 68.868 -0.052 0.000 1.156 58 T HN -0.369 nan 8.240 nan 0.000 0.490 59 S N 1.601 117.286 115.700 -0.025 0.000 2.541 59 S HA 0.156 4.626 4.470 -0.000 0.000 0.219 59 S C 1.847 176.459 174.600 0.019 0.000 1.025 59 S CA 0.135 58.334 58.200 -0.003 0.000 0.917 59 S CB -0.298 62.901 63.200 -0.002 0.000 0.859 59 S HN 0.563 nan 8.310 nan 0.000 0.584 60 L N 1.836 123.068 121.223 0.016 0.000 2.191 60 L HA 0.001 4.341 4.340 -0.000 0.000 0.212 60 L C 1.541 178.430 176.870 0.033 0.000 1.103 60 L CA 1.705 56.560 54.840 0.026 0.000 0.769 60 L CB -0.531 41.540 42.059 0.020 0.000 0.908 60 L HN 0.170 nan 8.230 nan 0.000 0.438 61 K N -1.368 119.048 120.400 0.026 0.000 2.374 61 K HA 0.077 4.397 4.320 -0.000 0.000 0.196 61 K C 0.430 177.060 176.600 0.049 0.000 1.023 61 K CA -0.256 56.050 56.287 0.032 0.000 1.103 61 K CB -0.119 32.392 32.500 0.019 0.000 0.848 61 K HN 0.063 nan 8.250 nan 0.000 0.528 62 N N 1.266 120.003 118.700 0.063 0.000 2.411 62 N HA 0.032 4.772 4.740 -0.000 0.000 0.265 62 N C 0.845 176.460 175.510 0.175 0.000 1.266 62 N CA 1.485 54.601 53.050 0.109 0.000 0.889 62 N CB 0.480 39.030 38.487 0.104 0.000 1.069 62 N HN 0.375 nan 8.380 nan 0.000 0.476 63 G N 2.884 111.768 108.800 0.141 0.000 2.201 63 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.212 63 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.212 63 G C 0.662 175.655 174.900 0.155 0.000 0.994 63 G CA 0.270 45.415 45.100 0.076 0.000 0.644 63 G HN 0.590 nan 8.290 nan 0.000 0.508 64 D N 0.912 121.378 120.400 0.110 0.000 2.106 64 D HA 0.016 4.656 4.640 -0.000 0.000 0.203 64 D C 2.717 179.110 176.300 0.154 0.000 0.977 64 D CA 2.148 56.211 54.000 0.105 0.000 0.844 64 D CB -0.236 40.600 40.800 0.061 0.000 1.002 64 D HN 0.643 nan 8.370 nan 0.000 0.461 65 S N -0.807 114.969 115.700 0.128 0.000 2.545 65 S HA 0.123 4.593 4.470 -0.000 0.000 0.232 65 S C 0.894 175.580 174.600 0.144 0.000 1.070 65 S CA -0.070 58.208 58.200 0.130 0.000 0.923 65 S CB 0.411 63.650 63.200 0.066 0.000 0.806 65 S HN 0.192 nan 8.310 nan 0.000 0.506 66 S N -0.182 115.519 115.700 0.001 0.000 2.588 66 S HA 0.700 5.170 4.470 -0.000 0.000 0.275 66 S C -1.723 172.558 174.600 -0.532 0.000 1.130 66 S CA -0.740 57.286 58.200 -0.290 0.000 0.855 66 S CB 1.530 64.645 63.200 -0.142 0.000 1.116 66 S HN 0.352 nan 8.310 nan 0.000 0.472 67 Y N 1.267 120.823 120.300 -1.241 0.000 2.326 67 Y HA 0.629 5.179 4.550 -0.000 0.000 0.329 67 Y C -1.943 173.504 175.900 -0.755 0.000 0.973 67 Y CA -1.263 56.243 58.100 -0.991 0.000 1.162 67 Y CB 0.906 38.468 38.460 -1.497 0.000 1.147 67 Y HN 0.787 nan 8.280 nan 0.000 0.456 68 Y N 3.824 123.679 120.300 -0.742 0.000 2.420 68 Y HA 0.521 5.071 4.550 -0.000 0.000 0.334 68 Y C -0.307 175.186 175.900 -0.679 0.000 1.094 68 Y CA -0.610 57.142 58.100 -0.580 0.000 1.126 68 Y CB 1.714 39.976 38.460 -0.331 0.000 1.217 68 Y HN 0.540 nan 8.280 nan 0.000 0.462 69 D N 3.152 123.386 120.400 -0.278 0.000 2.266 69 D HA 0.099 4.739 4.640 -0.000 0.000 0.218 69 D C -2.385 173.900 176.300 -0.026 0.000 1.311 69 D CA -1.472 52.412 54.000 -0.194 0.000 0.918 69 D CB 1.547 42.178 40.800 -0.281 0.000 1.530 69 D HN 0.199 nan 8.370 nan 0.000 0.514 70 P HA -0.047 nan 4.420 nan 0.000 0.226 70 P C 0.516 177.767 177.300 -0.081 0.000 1.153 70 P CA 0.683 63.740 63.100 -0.072 0.000 0.777 70 P CB 0.386 31.903 31.700 -0.305 0.000 0.794 71 N N -1.722 116.963 118.700 -0.025 0.000 2.422 71 N HA -0.063 4.677 4.740 -0.000 0.000 0.181 71 N C 0.404 175.931 175.510 0.029 0.000 1.080 71 N CA -0.342 52.702 53.050 -0.010 0.000 0.893 71 N CB -0.269 38.228 38.487 0.017 0.000 0.973 71 N HN 0.111 nan 8.380 nan 0.000 0.456 72 Y N 1.954 122.214 120.300 -0.068 0.000 2.620 72 Y HA 0.001 4.550 4.550 -0.000 0.000 0.330 72 Y C 0.810 176.653 175.900 -0.095 0.000 1.186 72 Y CA -0.183 57.887 58.100 -0.050 0.000 1.467 72 Y CB 0.057 38.499 38.460 -0.031 0.000 1.262 72 Y HN 0.045 nan 8.280 nan 0.000 0.550 73 L N 4.940 125.788 121.223 -0.625 0.000 3.730 73 L HA -0.355 3.985 4.340 -0.000 0.000 0.410 73 L C 0.481 177.127 176.870 -0.374 0.000 1.234 73 L CA 0.370 54.809 54.840 -0.667 0.000 0.911 73 L CB -0.559 40.887 42.059 -1.021 0.000 1.942 73 L HN 0.737 nan 8.230 nan 0.000 0.860 74 Q N -0.890 118.773 119.800 -0.228 0.000 2.304 74 Q HA 0.180 4.520 4.340 -0.000 0.000 0.204 74 Q C 1.327 177.254 176.000 -0.123 0.000 0.936 74 Q CA 1.239 56.946 55.803 -0.160 0.000 0.878 74 Q CB 0.201 28.875 28.738 -0.107 0.000 0.983 74 Q HN 0.731 nan 8.270 nan 0.000 0.516 75 S N 0.914 116.552 115.700 -0.102 0.000 2.614 75 S HA 0.133 4.603 4.470 -0.000 0.000 0.265 75 S C 0.480 175.001 174.600 -0.131 0.000 1.303 75 S CA -0.449 57.706 58.200 -0.075 0.000 1.000 75 S CB 0.994 64.172 63.200 -0.037 0.000 0.935 75 S HN -0.060 nan 8.310 nan 0.000 0.551 76 D N 0.595 120.939 120.400 -0.093 0.000 2.178 76 D HA -0.037 4.603 4.640 -0.000 0.000 0.202 76 D C 1.736 177.943 176.300 -0.155 0.000 0.974 76 D CA 1.209 55.109 54.000 -0.165 0.000 0.841 76 D CB -0.238 40.609 40.800 0.077 0.000 0.953 76 D HN 0.798 nan 8.370 nan 0.000 0.478 77 E N 1.036 121.203 120.200 -0.056 0.000 2.106 77 E HA -0.138 4.211 4.350 -0.000 0.000 0.192 77 E C 1.599 178.173 176.600 -0.043 0.000 0.984 77 E CA 1.101 57.489 56.400 -0.020 0.000 0.806 77 E CB 0.001 29.706 29.700 0.009 0.000 0.750 77 E HN 0.314 nan 8.360 nan 0.000 0.458 78 E N -0.079 120.076 120.200 -0.075 0.000 2.152 78 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 78 E C 1.932 178.469 176.600 -0.106 0.000 0.983 78 E CA 0.756 57.117 56.400 -0.064 0.000 0.818 78 E CB 0.029 29.672 29.700 -0.094 0.000 0.758 78 E HN 0.205 nan 8.360 nan 0.000 0.467 79 K N 0.694 120.949 120.400 -0.242 0.000 2.103 79 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 79 K C 1.781 178.283 176.600 -0.164 0.000 1.052 79 K CA 1.329 57.427 56.287 -0.316 0.000 0.945 79 K CB -0.009 32.001 32.500 -0.817 0.000 0.722 79 K HN 0.008 nan 8.250 nan 0.000 0.443 80 D N 0.894 121.213 120.400 -0.136 0.000 2.144 80 D HA -0.147 4.493 4.640 -0.000 0.000 0.200 80 D C 1.996 178.306 176.300 0.017 0.000 0.978 80 D CA 0.965 54.977 54.000 0.020 0.000 0.833 80 D CB 0.185 41.032 40.800 0.078 0.000 0.961 80 D HN 0.027 nan 8.370 nan 0.000 0.470 81 R N -0.902 119.614 120.500 0.027 0.000 2.073 81 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 81 R C 2.200 178.544 176.300 0.074 0.000 1.134 81 R CA 1.286 57.416 56.100 0.049 0.000 0.952 81 R CB -0.619 29.722 30.300 0.068 0.000 0.850 81 R HN 0.275 nan 8.270 nan 0.000 0.433 82 F N 1.359 121.285 119.950 -0.040 0.000 2.102 82 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 82 F C 1.931 177.725 175.800 -0.010 0.000 1.105 82 F CA 1.444 59.430 58.000 -0.024 0.000 1.239 82 F CB -0.527 38.436 39.000 -0.062 0.000 0.991 82 F HN 0.119 nan 8.300 nan 0.000 0.474 83 L N 0.956 122.133 121.223 -0.076 0.000 2.042 83 L HA -0.193 4.146 4.340 -0.000 0.000 0.210 83 L C 2.240 179.002 176.870 -0.181 0.000 1.076 83 L CA 1.944 56.670 54.840 -0.190 0.000 0.749 83 L CB -0.925 41.027 42.059 -0.178 0.000 0.893 83 L HN 0.090 nan 8.230 nan 0.000 0.432 84 K N -0.579 119.757 120.400 -0.106 0.000 2.097 84 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 84 K C 2.103 178.663 176.600 -0.067 0.000 1.050 84 K CA 1.714 57.960 56.287 -0.068 0.000 0.938 84 K CB -0.222 32.261 32.500 -0.029 0.000 0.718 84 K HN 0.373 nan 8.250 nan 0.000 0.442 85 I N 0.566 121.077 120.570 -0.100 0.000 2.202 85 I HA -0.263 3.906 4.170 -0.000 0.000 0.242 85 I C 2.155 178.229 176.117 -0.072 0.000 1.091 85 I CA 1.030 62.275 61.300 -0.090 0.000 1.368 85 I CB -0.213 37.715 38.000 -0.121 0.000 1.058 85 I HN -0.067 nan 8.210 nan 0.000 0.410 86 V N 0.482 120.283 119.914 -0.189 0.000 2.343 86 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 86 V C 2.494 178.688 176.094 0.167 0.000 1.051 86 V CA 2.411 64.722 62.300 0.019 0.000 1.036 86 V CB -1.008 30.712 31.823 -0.171 0.000 0.654 86 V HN 0.469 nan 8.190 nan 0.000 0.451 87 T N -0.347 114.214 114.554 0.013 0.000 2.746 87 T HA -0.267 4.083 4.350 -0.000 0.000 0.267 87 T C 1.947 176.703 174.700 0.094 0.000 1.039 87 T CA 1.944 64.056 62.100 0.020 0.000 1.142 87 T CB -0.219 68.612 68.868 -0.062 0.000 0.866 87 T HN 0.481 nan 8.240 nan 0.000 0.444 88 K N 0.762 121.204 120.400 0.070 0.000 2.032 88 K HA -0.044 4.275 4.320 -0.000 0.000 0.209 88 K C 2.229 178.913 176.600 0.140 0.000 1.048 88 K CA 1.306 57.645 56.287 0.086 0.000 0.927 88 K CB -0.331 32.218 32.500 0.081 0.000 0.712 88 K HN 0.303 nan 8.250 nan 0.000 0.441 89 I N 0.220 120.902 120.570 0.186 0.000 2.286 89 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 89 I C 1.900 178.086 176.117 0.116 0.000 1.115 89 I CA 1.105 62.514 61.300 0.182 0.000 1.392 89 I CB -0.216 37.929 38.000 0.241 0.000 1.065 89 I HN 0.129 nan 8.210 nan 0.000 0.418 90 F N 1.179 121.147 119.950 0.030 0.000 2.186 90 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 90 F C 2.392 178.197 175.800 0.007 0.000 1.090 90 F CA 1.348 59.350 58.000 0.003 0.000 1.307 90 F CB -0.516 38.477 39.000 -0.012 0.000 1.019 90 F HN 0.118 nan 8.300 nan 0.000 0.489 91 N N -0.021 118.788 118.700 0.182 0.000 2.244 91 N HA -0.160 4.580 4.740 -0.000 0.000 0.183 91 N C 2.005 177.557 175.510 0.070 0.000 1.016 91 N CA 0.840 53.945 53.050 0.093 0.000 0.866 91 N CB -0.338 38.177 38.487 0.048 0.000 0.980 91 N HN 0.281 nan 8.380 nan 0.000 0.430 92 R N 1.017 121.563 120.500 0.076 0.000 2.066 92 R HA 0.076 4.415 4.340 -0.000 0.000 0.232 92 R C 2.192 178.614 176.300 0.204 0.000 1.131 92 R CA 0.844 56.996 56.100 0.087 0.000 0.955 92 R CB -0.232 30.100 30.300 0.054 0.000 0.851 92 R HN 0.096 nan 8.270 nan 0.000 0.432 93 I N 1.130 121.776 120.570 0.128 0.000 2.226 93 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 93 I C 1.740 177.974 176.117 0.196 0.000 1.100 93 I CA 1.268 62.673 61.300 0.175 0.000 1.374 93 I CB -0.353 37.573 38.000 -0.123 0.000 1.057 93 I HN 0.279 nan 8.210 nan 0.000 0.413 94 N N 0.911 119.670 118.700 0.098 0.000 2.521 94 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 94 N C 1.315 176.839 175.510 0.022 0.000 1.146 94 N CA 0.495 53.582 53.050 0.062 0.000 0.893 94 N CB -0.361 38.164 38.487 0.064 0.000 0.975 94 N HN 0.282 nan 8.380 nan 0.000 0.451 95 N N -0.411 118.301 118.700 0.019 0.000 2.412 95 N HA -0.077 4.663 4.740 -0.000 0.000 0.184 95 N C -0.589 174.836 175.510 -0.141 0.000 1.101 95 N CA 0.196 53.219 53.050 -0.046 0.000 0.881 95 N CB 0.081 38.548 38.487 -0.034 0.000 0.969 95 N HN 0.166 nan 8.380 nan 0.000 0.459 96 N N 0.927 119.501 118.700 -0.211 0.000 2.314 96 N HA 0.135 4.874 4.740 -0.000 0.000 0.294 96 N C 1.188 176.579 175.510 -0.199 0.000 1.029 96 N CA -0.353 52.461 53.050 -0.393 0.000 0.845 96 N CB 1.712 39.525 38.487 -1.122 0.000 1.321 96 N HN -0.029 nan 8.380 nan 0.000 0.481 97 L N 1.842 122.974 121.223 -0.152 0.000 2.043 97 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 97 L C 2.190 179.053 176.870 -0.012 0.000 1.075 97 L CA 1.267 56.067 54.840 -0.067 0.000 0.752 97 L CB -0.413 41.609 42.059 -0.062 0.000 0.891 97 L HN 0.527 nan 8.230 nan 0.000 0.432 98 S N -0.026 115.663 115.700 -0.018 0.000 2.368 98 S HA -0.123 4.347 4.470 -0.000 0.000 0.225 98 S C 2.049 176.767 174.600 0.196 0.000 1.030 98 S CA 1.201 59.465 58.200 0.107 0.000 0.999 98 S CB -0.643 62.624 63.200 0.113 0.000 0.844 98 S HN 0.624 nan 8.310 nan 0.000 0.459 99 G N 1.310 110.229 108.800 0.198 0.000 2.402 99 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.216 99 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.216 99 G C 1.447 176.395 174.900 0.079 0.000 1.162 99 G CA 0.846 46.083 45.100 0.229 0.000 0.777 99 G HN 0.561 nan 8.290 nan 0.000 0.539 100 G N 0.921 109.758 108.800 0.061 0.000 2.432 100 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.219 100 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.219 100 G C 1.626 176.553 174.900 0.045 0.000 1.135 100 G CA 0.772 45.895 45.100 0.037 0.000 0.767 100 G HN 0.315 nan 8.290 nan 0.000 0.550 101 I N 0.446 121.067 120.570 0.086 0.000 2.252 101 I HA -0.049 4.121 4.170 -0.000 0.000 0.245 101 I C 2.595 178.786 176.117 0.123 0.000 1.102 101 I CA 0.607 61.992 61.300 0.140 0.000 1.385 101 I CB -1.036 37.096 38.000 0.219 0.000 1.064 101 I HN 0.161 nan 8.210 nan 0.000 0.414 102 L N 0.973 122.185 121.223 -0.018 0.000 2.012 102 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 102 L C 2.381 179.101 176.870 -0.250 0.000 1.073 102 L CA 1.845 56.400 54.840 -0.475 0.000 0.748 102 L CB -0.738 40.929 42.059 -0.652 0.000 0.891 102 L HN 0.111 nan 8.230 nan 0.000 0.431 103 L N -0.723 120.427 121.223 -0.122 0.000 2.046 103 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 103 L C 2.585 179.455 176.870 -0.001 0.000 1.077 103 L CA 1.397 56.211 54.840 -0.043 0.000 0.747 103 L CB -0.690 41.379 42.059 0.016 0.000 0.896 103 L HN 0.335 nan 8.230 nan 0.000 0.432 104 E N 0.498 120.705 120.200 0.013 0.000 2.058 104 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 104 E C 2.078 178.702 176.600 0.040 0.000 0.997 104 E CA 1.364 57.782 56.400 0.031 0.000 0.801 104 E CB 0.009 29.733 29.700 0.041 0.000 0.746 104 E HN 0.269 nan 8.360 nan 0.000 0.450 105 E N 0.266 120.495 120.200 0.047 0.000 2.085 105 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 105 E C 2.338 178.988 176.600 0.084 0.000 0.994 105 E CA 0.932 57.382 56.400 0.084 0.000 0.801 105 E CB -0.406 29.356 29.700 0.103 0.000 0.743 105 E HN 0.372 nan 8.360 nan 0.000 0.453 106 L N 1.351 122.586 121.223 0.019 0.000 2.079 106 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 106 L C 2.546 179.450 176.870 0.056 0.000 1.081 106 L CA 1.519 56.380 54.840 0.035 0.000 0.752 106 L CB -0.502 41.556 42.059 -0.003 0.000 0.896 106 L HN 0.143 nan 8.230 nan 0.000 0.433 107 S N -0.890 114.839 115.700 0.047 0.000 2.481 107 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 107 S C 1.615 176.229 174.600 0.022 0.000 0.996 107 S CA 0.599 58.823 58.200 0.040 0.000 0.942 107 S CB -0.129 63.087 63.200 0.028 0.000 0.768 107 S HN 0.422 nan 8.310 nan 0.000 0.520 108 K N 0.798 121.214 120.400 0.027 0.000 2.373 108 K HA 0.412 4.731 4.320 -0.000 0.000 0.202 108 K C 0.570 177.151 176.600 -0.033 0.000 1.025 108 K CA 0.339 56.625 56.287 -0.002 0.000 1.115 108 K CB 0.547 33.057 32.500 0.017 0.000 0.858 108 K HN 0.370 nan 8.250 nan 0.000 0.525 109 A N 1.717 124.528 122.820 -0.015 0.000 2.929 109 A HA 0.112 4.432 4.320 -0.000 0.000 0.279 109 A C -0.602 176.912 177.584 -0.116 0.000 1.418 109 A CA -0.534 51.410 52.037 -0.155 0.000 1.035 109 A CB -0.698 18.314 19.000 0.020 0.000 1.047 109 A HN 0.191 nan 8.150 nan 0.000 0.609 110 N N 2.103 120.778 118.700 -0.042 0.000 2.365 110 N HA 0.186 4.926 4.740 -0.000 0.000 0.265 110 N C -2.844 172.803 175.510 0.228 0.000 1.288 110 N CA -0.438 52.670 53.050 0.097 0.000 0.869 110 N CB -0.026 38.517 38.487 0.093 0.000 1.071 110 N HN 0.238 nan 8.380 nan 0.000 0.480 111 P HA -0.054 nan 4.420 nan 0.000 0.266 111 P C -0.455 177.026 177.300 0.302 0.000 1.195 111 P CA -0.048 63.190 63.100 0.230 0.000 0.768 111 P CB 0.223 32.021 31.700 0.163 0.000 0.838 112 Y N 3.280 123.645 120.300 0.107 0.000 2.597 112 Y HA 0.032 4.582 4.550 -0.000 0.000 0.336 112 Y C 0.479 176.256 175.900 -0.205 0.000 1.216 112 Y CA 0.246 58.144 58.100 -0.336 0.000 1.463 112 Y CB 0.124 38.504 38.460 -0.133 0.000 1.303 112 Y HN 0.204 nan 8.280 nan 0.000 0.576 113 L N 6.944 127.487 121.223 -1.134 0.000 2.423 113 L HA 0.398 4.737 4.340 -0.000 0.000 0.249 113 L C 0.571 177.208 176.870 -0.387 0.000 1.276 113 L CA 0.296 54.759 54.840 -0.630 0.000 1.199 113 L CB -1.212 40.400 42.059 -0.746 0.000 1.407 113 L HN 0.902 nan 8.230 nan 0.000 0.410 114 G N 1.229 109.967 108.800 -0.104 0.000 2.356 114 G HA2 0.230 4.189 3.960 -0.000 0.000 0.300 114 G HA3 0.230 4.189 3.960 -0.000 0.000 0.300 114 G C -1.798 172.943 174.900 -0.266 0.000 1.331 114 G CA -0.503 44.608 45.100 0.017 0.000 0.905 114 G HN 0.506 nan 8.290 nan 0.000 0.587 115 N N -2.166 116.179 118.700 -0.593 0.000 3.449 115 N HA 0.349 5.089 4.740 -0.000 0.000 0.312 115 N C 0.056 175.113 175.510 -0.756 0.000 1.557 115 N CA -0.137 52.106 53.050 -1.344 0.000 0.864 115 N CB 0.240 38.440 38.487 -0.478 0.000 1.799 115 N HN 0.262 nan 8.380 nan 0.000 0.554 116 D N -0.706 119.435 120.400 -0.431 0.000 2.263 116 D HA -0.085 4.554 4.640 -0.000 0.000 0.208 116 D C -0.072 176.051 176.300 -0.295 0.000 0.971 116 D CA 1.270 55.156 54.000 -0.190 0.000 0.867 116 D CB -0.402 40.345 40.800 -0.088 0.000 0.929 116 D HN 0.550 nan 8.370 nan 0.000 0.492 117 N N -0.228 118.215 118.700 -0.427 0.000 2.251 117 N HA 0.014 4.754 4.740 -0.000 0.000 0.217 117 N C -0.146 175.179 175.510 -0.307 0.000 1.124 117 N CA -0.058 52.769 53.050 -0.371 0.000 0.843 117 N CB 0.803 39.010 38.487 -0.468 0.000 1.024 117 N HN 0.059 nan 8.380 nan 0.000 0.501 118 T N -2.428 111.958 114.554 -0.279 0.000 2.907 118 T HA 0.457 4.807 4.350 -0.000 0.000 0.292 118 T C -3.036 171.576 174.700 -0.147 0.000 1.043 118 T CA -2.339 59.604 62.100 -0.261 0.000 1.003 118 T CB 2.091 70.781 68.868 -0.296 0.000 1.084 118 T HN -0.293 nan 8.240 nan 0.000 0.483 119 P HA 0.212 nan 4.420 nan 0.000 0.264 119 P C 0.087 177.375 177.300 -0.021 0.000 1.193 119 P CA -0.044 63.020 63.100 -0.059 0.000 0.763 119 P CB 0.375 32.044 31.700 -0.051 0.000 0.810 120 D N 1.430 121.824 120.400 -0.009 0.000 2.178 120 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 120 D C 1.145 177.447 176.300 0.003 0.000 0.980 120 D CA 1.357 55.369 54.000 0.019 0.000 0.842 120 D CB -0.581 40.228 40.800 0.015 0.000 0.948 120 D HN 0.604 nan 8.370 nan 0.000 0.472 121 N N 0.027 118.715 118.700 -0.021 0.000 2.362 121 N HA -0.059 4.680 4.740 -0.000 0.000 0.204 121 N C -0.195 175.267 175.510 -0.081 0.000 1.166 121 N CA -0.232 52.790 53.050 -0.047 0.000 0.831 121 N CB 0.080 38.547 38.487 -0.032 0.000 1.008 121 N HN 0.213 nan 8.380 nan 0.000 0.472 122 Q N -0.810 118.946 119.800 -0.074 0.000 2.418 122 Q HA 0.308 4.648 4.340 -0.000 0.000 0.282 122 Q C -1.606 174.387 176.000 -0.013 0.000 1.044 122 Q CA -0.943 54.819 55.803 -0.068 0.000 0.813 122 Q CB 0.903 29.644 28.738 0.004 0.000 1.428 122 Q HN -0.071 nan 8.270 nan 0.000 0.402 123 F N 2.451 122.378 119.950 -0.038 0.000 2.451 123 F HA 0.232 4.759 4.527 -0.000 0.000 0.356 123 F C -0.008 175.733 175.800 -0.098 0.000 1.178 123 F CA -0.670 57.253 58.000 -0.128 0.000 1.210 123 F CB -0.237 38.666 39.000 -0.160 0.000 1.504 123 F HN 0.675 nan 8.300 nan 0.000 0.598 124 H N 3.592 122.685 119.070 0.037 0.000 2.848 124 H HA 0.390 4.946 4.556 -0.000 0.000 0.317 124 H C -0.447 174.843 175.328 -0.063 0.000 1.046 124 H CA 0.092 56.126 56.048 -0.023 0.000 1.470 124 H CB 0.483 30.220 29.762 -0.042 0.000 1.483 124 H HN 0.465 nan 8.280 nan 0.000 0.548 125 I N 6.002 126.208 120.570 -0.606 0.000 2.328 125 I HA 0.402 4.572 4.170 -0.000 0.000 0.287 125 I C 0.796 176.525 176.117 -0.648 0.000 1.012 125 I CA -0.128 60.885 61.300 -0.478 0.000 1.195 125 I CB 1.320 39.161 38.000 -0.265 0.000 1.350 125 I HN 0.754 nan 8.210 nan 0.000 0.464 126 G N 3.474 112.013 108.800 -0.434 0.000 3.176 126 G HA2 0.211 4.171 3.960 -0.000 0.000 0.272 126 G HA3 0.211 4.171 3.960 -0.000 0.000 0.272 126 G C 0.071 174.933 174.900 -0.064 0.000 1.349 126 G CA -0.267 44.709 45.100 -0.207 0.000 0.953 126 G HN 0.455 nan 8.290 nan 0.000 0.559 127 D N 0.029 120.431 120.400 0.003 0.000 2.309 127 D HA -0.066 4.574 4.640 -0.000 0.000 0.212 127 D C 2.359 178.677 176.300 0.032 0.000 0.968 127 D CA 1.168 55.176 54.000 0.014 0.000 0.882 127 D CB 0.071 40.889 40.800 0.030 0.000 0.918 127 D HN 0.351 nan 8.370 nan 0.000 0.503 128 A N 0.457 123.307 122.820 0.051 0.000 2.067 128 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 128 A C 2.092 179.710 177.584 0.057 0.000 1.156 128 A CA 1.315 53.396 52.037 0.073 0.000 0.683 128 A CB 0.117 19.184 19.000 0.111 0.000 0.808 128 A HN 0.251 nan 8.150 nan 0.000 0.455 129 S N -2.749 112.962 115.700 0.017 0.000 2.687 129 S HA 0.671 5.141 4.470 -0.000 0.000 0.247 129 S C 0.357 174.949 174.600 -0.013 0.000 1.050 129 S CA 0.413 58.619 58.200 0.009 0.000 1.063 129 S CB 0.119 63.307 63.200 -0.022 0.000 1.039 129 S HN 1.086 nan 8.310 nan 0.000 0.580 130 A N 1.312 124.112 122.820 -0.033 0.000 2.498 130 A HA 0.842 5.162 4.320 -0.000 0.000 0.298 130 A C -0.711 176.845 177.584 -0.047 0.000 1.075 130 A CA -0.628 51.381 52.037 -0.046 0.000 0.714 130 A CB 1.763 20.721 19.000 -0.069 0.000 1.299 130 A HN 1.054 nan 8.150 nan 0.000 0.407 131 V N -1.028 118.847 119.914 -0.065 0.000 2.914 131 V HA 0.691 4.811 4.120 -0.000 0.000 0.314 131 V C -0.433 175.617 176.094 -0.073 0.000 1.084 131 V CA -0.927 61.331 62.300 -0.070 0.000 0.963 131 V CB 1.441 33.214 31.823 -0.082 0.000 1.025 131 V HN 0.925 nan 8.190 nan 0.000 0.432 132 E N 3.029 123.200 120.200 -0.047 0.000 2.383 132 E HA 0.598 4.948 4.350 -0.000 0.000 0.264 132 E C -0.392 176.284 176.600 0.127 0.000 1.050 132 E CA -0.170 56.252 56.400 0.036 0.000 0.896 132 E CB 1.502 31.251 29.700 0.082 0.000 0.982 132 E HN 0.794 nan 8.360 nan 0.000 0.424 133 I N -1.617 118.981 120.570 0.047 0.000 2.934 133 I HA 0.594 4.764 4.170 -0.000 0.000 0.306 133 I C -0.980 174.848 176.117 -0.481 0.000 1.110 133 I CA -1.144 60.074 61.300 -0.137 0.000 1.019 133 I CB 2.155 39.919 38.000 -0.393 0.000 1.227 133 I HN 0.268 nan 8.210 nan 0.000 0.434 134 K N 2.774 122.784 120.400 -0.650 0.000 2.427 134 K HA 0.561 4.881 4.320 -0.000 0.000 0.252 134 K C -1.775 174.555 176.600 -0.449 0.000 0.931 134 K CA -0.519 55.311 56.287 -0.762 0.000 0.793 134 K CB 1.827 33.656 32.500 -1.118 0.000 1.211 134 K HN 0.525 nan 8.250 nan 0.000 0.426 135 F N 0.561 120.455 119.950 -0.094 0.000 2.375 135 F HA 0.145 4.672 4.527 -0.000 0.000 0.317 135 F C 1.980 177.800 175.800 0.033 0.000 1.124 135 F CA -0.334 57.645 58.000 -0.035 0.000 1.050 135 F CB 1.124 40.091 39.000 -0.056 0.000 1.314 135 F HN 0.701 nan 8.300 nan 0.000 0.511 136 S N -0.079 115.774 115.700 0.255 0.000 2.474 136 S HA -0.185 4.284 4.470 -0.000 0.000 0.235 136 S C 1.067 175.726 174.600 0.098 0.000 0.997 136 S CA 1.145 59.450 58.200 0.175 0.000 0.949 136 S CB -0.814 62.445 63.200 0.098 0.000 0.766 136 S HN 0.729 nan 8.310 nan 0.000 0.517 137 N N 0.920 119.674 118.700 0.090 0.000 2.270 137 N HA 0.258 4.998 4.740 -0.000 0.000 0.198 137 N C 1.235 176.754 175.510 0.015 0.000 1.117 137 N CA 0.602 53.675 53.050 0.038 0.000 0.845 137 N CB -0.243 38.258 38.487 0.023 0.000 0.980 137 N HN 0.545 nan 8.380 nan 0.000 0.486 138 G N 0.021 108.820 108.800 -0.001 0.000 2.268 138 G HA2 -0.334 3.625 3.960 -0.000 0.000 0.240 138 G HA3 -0.334 3.625 3.960 -0.000 0.000 0.240 138 G C 0.193 175.046 174.900 -0.079 0.000 1.010 138 G CA 0.431 45.483 45.100 -0.079 0.000 0.618 138 G HN 0.905 nan 8.290 nan 0.000 0.516 139 S N 0.396 116.109 115.700 0.022 0.000 2.568 139 S HA 0.556 5.026 4.470 -0.000 0.000 0.282 139 S C 0.058 174.651 174.600 -0.012 0.000 1.338 139 S CA 0.467 58.699 58.200 0.054 0.000 1.045 139 S CB 1.524 64.814 63.200 0.151 0.000 0.873 139 S HN 0.688 nan 8.310 nan 0.000 0.516 140 Q N 0.698 120.462 119.800 -0.060 0.000 2.359 140 Q HA 0.649 4.989 4.340 -0.000 0.000 0.275 140 Q C -0.791 175.156 176.000 -0.088 0.000 1.082 140 Q CA -0.815 54.879 55.803 -0.183 0.000 0.849 140 Q CB 1.749 30.398 28.738 -0.149 0.000 1.377 140 Q HN 0.832 nan 8.270 nan 0.000 0.452 141 D N -0.378 119.920 120.400 -0.171 0.000 3.145 141 D HA 0.447 5.086 4.640 -0.000 0.000 0.345 141 D C -1.576 174.670 176.300 -0.090 0.000 1.391 141 D CA -0.417 53.545 54.000 -0.064 0.000 0.930 141 D CB 1.248 42.074 40.800 0.043 0.000 1.451 141 D HN 0.530 nan 8.370 nan 0.000 0.555 142 I N -0.905 119.633 120.570 -0.053 0.000 2.934 142 I HA 0.729 4.899 4.170 -0.000 0.000 0.306 142 I C -1.557 174.521 176.117 -0.065 0.000 1.110 142 I CA -0.985 60.278 61.300 -0.062 0.000 1.019 142 I CB 2.415 40.390 38.000 -0.042 0.000 1.227 142 I HN 0.250 nan 8.210 nan 0.000 0.434 143 L N 4.804 125.969 121.223 -0.098 0.000 2.362 143 L HA 0.603 4.942 4.340 -0.000 0.000 0.271 143 L C -1.427 175.408 176.870 -0.057 0.000 1.002 143 L CA -0.448 54.329 54.840 -0.105 0.000 0.818 143 L CB 1.999 43.895 42.059 -0.273 0.000 1.298 143 L HN 0.652 nan 8.230 nan 0.000 0.420 144 L N 6.711 127.940 121.223 0.011 0.000 2.435 144 L HA 0.481 4.821 4.340 -0.000 0.000 0.253 144 L C -2.213 174.714 176.870 0.095 0.000 1.087 144 L CA -1.301 53.568 54.840 0.049 0.000 0.950 144 L CB 0.741 42.857 42.059 0.095 0.000 1.304 144 L HN 0.508 nan 8.230 nan 0.000 0.453 145 P HA 0.385 nan 4.420 nan 0.000 0.284 145 P C -0.569 176.819 177.300 0.147 0.000 1.287 145 P CA -0.493 62.704 63.100 0.163 0.000 0.824 145 P CB 1.924 33.711 31.700 0.145 0.000 1.180 146 N N -1.325 117.479 118.700 0.172 0.000 2.510 146 N HA 0.133 4.873 4.740 -0.000 0.000 0.186 146 N C -0.160 175.436 175.510 0.143 0.000 1.051 146 N CA 0.618 53.749 53.050 0.136 0.000 0.877 146 N CB 0.288 38.843 38.487 0.113 0.000 1.183 146 N HN 0.140 nan 8.380 nan 0.000 0.443 147 V N 1.550 121.572 119.914 0.181 0.000 2.760 147 V HA 0.500 4.620 4.120 -0.000 0.000 0.309 147 V C -0.844 175.391 176.094 0.235 0.000 1.077 147 V CA -0.706 61.703 62.300 0.183 0.000 0.910 147 V CB 2.861 34.788 31.823 0.173 0.000 1.008 147 V HN -0.065 nan 8.190 nan 0.000 0.424 148 I N 5.082 125.779 120.570 0.213 0.000 2.447 148 I HA 0.465 4.635 4.170 -0.000 0.000 0.287 148 I C -0.964 175.297 176.117 0.239 0.000 1.023 148 I CA -0.529 60.916 61.300 0.241 0.000 1.083 148 I CB 1.942 40.054 38.000 0.187 0.000 1.245 148 I HN 0.353 nan 8.210 nan 0.000 0.434 149 I N 6.665 127.405 120.570 0.284 0.000 2.315 149 I HA 0.453 4.623 4.170 -0.000 0.000 0.291 149 I C 0.046 176.380 176.117 0.361 0.000 1.006 149 I CA -0.170 61.325 61.300 0.325 0.000 1.265 149 I CB 1.153 39.377 38.000 0.374 0.000 1.387 149 I HN 0.545 nan 8.210 nan 0.000 0.475 150 M N 3.357 123.161 119.600 0.340 0.000 2.761 150 M HA 0.553 5.033 4.480 -0.000 0.000 0.305 150 M C 0.663 177.124 176.300 0.268 0.000 1.235 150 M CA -0.618 54.838 55.300 0.260 0.000 0.850 150 M CB 2.404 35.080 32.600 0.126 0.000 1.744 150 M HN 0.655 nan 8.290 nan 0.000 0.480 151 G N 0.174 108.924 108.800 -0.083 0.000 2.588 151 G HA2 0.557 4.517 3.960 -0.000 0.000 0.278 151 G HA3 0.557 4.517 3.960 -0.000 0.000 0.278 151 G C -0.365 174.496 174.900 -0.064 0.000 1.307 151 G CA -0.558 44.293 45.100 -0.415 0.000 1.016 151 G HN 0.874 nan 8.290 nan 0.000 0.503 152 A N -0.652 122.171 122.820 0.004 0.000 2.555 152 A HA 0.378 4.698 4.320 -0.000 0.000 0.233 152 A C 0.889 178.544 177.584 0.118 0.000 1.060 152 A CA 0.697 52.815 52.037 0.134 0.000 0.759 152 A CB -0.140 19.012 19.000 0.253 0.000 0.995 152 A HN 0.819 nan 8.150 nan 0.000 0.506 153 E N 2.244 122.478 120.200 0.057 0.000 3.188 153 E HA 0.313 4.663 4.350 -0.000 0.000 0.262 153 E C -2.002 174.472 176.600 -0.211 0.000 1.341 153 E CA -1.271 55.118 56.400 -0.018 0.000 1.140 153 E CB -0.359 29.295 29.700 -0.077 0.000 1.306 153 E HN 0.313 nan 8.360 nan 0.000 0.694 154 P HA -0.171 nan 4.420 nan 0.000 0.216 154 P C -0.165 176.669 177.300 -0.776 0.000 1.157 154 P CA 1.819 64.461 63.100 -0.762 0.000 0.880 154 P CB -0.094 31.217 31.700 -0.648 0.000 0.791 155 D N -0.838 119.086 120.400 -0.793 0.000 2.339 155 D HA 0.055 4.695 4.640 -0.000 0.000 0.241 155 D C 0.832 176.812 176.300 -0.532 0.000 1.183 155 D CA -0.180 53.262 54.000 -0.930 0.000 0.859 155 D CB 0.227 40.617 40.800 -0.683 0.000 1.067 155 D HN -0.233 nan 8.370 nan 0.000 0.484 156 L N 3.970 124.839 121.223 -0.589 0.000 2.353 156 L HA -0.052 4.288 4.340 -0.000 0.000 0.220 156 L C 1.646 178.397 176.870 -0.198 0.000 1.133 156 L CA 0.809 55.400 54.840 -0.415 0.000 0.798 156 L CB -0.530 41.118 42.059 -0.685 0.000 0.922 156 L HN 0.491 nan 8.230 nan 0.000 0.445 157 F N -0.738 118.982 119.950 -0.383 0.000 2.456 157 F HA 0.036 4.563 4.527 -0.000 0.000 0.298 157 F C 1.509 177.177 175.800 -0.220 0.000 1.104 157 F CA -0.221 57.572 58.000 -0.346 0.000 1.435 157 F CB -0.521 38.053 39.000 -0.711 0.000 1.078 157 F HN 0.004 nan 8.300 nan 0.000 0.546 158 E N 0.699 120.904 120.200 0.009 0.000 2.360 158 E HA 0.184 4.534 4.350 -0.000 0.000 0.269 158 E C -0.264 176.450 176.600 0.189 0.000 1.022 158 E CA 0.383 56.818 56.400 0.059 0.000 0.887 158 E CB 0.994 30.686 29.700 -0.012 0.000 0.990 158 E HN -0.086 nan 8.360 nan 0.000 0.426 159 T N 4.018 118.722 114.554 0.250 0.000 3.031 159 T HA 0.391 4.740 4.350 -0.000 0.000 0.305 159 T C -0.658 174.196 174.700 0.257 0.000 0.985 159 T CA -0.962 61.336 62.100 0.331 0.000 1.008 159 T CB 0.513 69.654 68.868 0.455 0.000 1.005 159 T HN 0.569 nan 8.240 nan 0.000 0.444 160 N N 1.053 119.888 118.700 0.224 0.000 3.243 160 N HA 0.790 5.530 4.740 -0.000 0.000 0.280 160 N C -1.280 174.334 175.510 0.174 0.000 1.545 160 N CA -0.875 52.292 53.050 0.195 0.000 0.854 160 N CB 1.209 39.784 38.487 0.147 0.000 1.612 160 N HN 0.539 nan 8.380 nan 0.000 0.577 161 S N -1.927 113.862 115.700 0.149 0.000 2.615 161 S HA 0.901 5.371 4.470 -0.000 0.000 0.269 161 S C -1.410 173.241 174.600 0.084 0.000 1.161 161 S CA -0.302 57.973 58.200 0.125 0.000 0.817 161 S CB 1.006 64.289 63.200 0.138 0.000 1.131 161 S HN 1.678 nan 8.310 nan 0.000 0.467 162 S N 0.334 116.081 115.700 0.079 0.000 2.595 162 S HA 0.571 5.040 4.470 -0.000 0.000 0.270 162 S C -1.834 172.807 174.600 0.069 0.000 1.145 162 S CA -1.055 57.179 58.200 0.058 0.000 0.825 162 S CB 0.890 64.121 63.200 0.051 0.000 1.107 162 S HN 0.774 nan 8.310 nan 0.000 0.461 163 N N 0.337 119.074 118.700 0.062 0.000 2.459 163 N HA 0.452 5.192 4.740 -0.000 0.000 0.288 163 N C -0.424 175.124 175.510 0.063 0.000 1.186 163 N CA -0.697 52.396 53.050 0.071 0.000 0.917 163 N CB 0.808 39.341 38.487 0.077 0.000 1.219 163 N HN 0.577 nan 8.380 nan 0.000 0.525 164 I N 0.920 121.531 120.570 0.070 0.000 2.710 164 I HA -0.045 4.125 4.170 -0.000 0.000 0.286 164 I C 1.124 177.278 176.117 0.062 0.000 1.181 164 I CA 0.656 61.995 61.300 0.066 0.000 1.430 164 I CB 0.046 38.087 38.000 0.069 0.000 1.367 164 I HN 0.302 nan 8.210 nan 0.000 0.577 165 S N 6.066 121.802 115.700 0.060 0.000 2.501 165 S HA 0.741 5.211 4.470 -0.000 0.000 0.301 165 S C -0.091 174.562 174.600 0.088 0.000 1.096 165 S CA -0.649 57.587 58.200 0.062 0.000 1.063 165 S CB 1.030 64.261 63.200 0.052 0.000 1.042 165 S HN 0.431 nan 8.310 nan 0.000 0.494 166 L N 2.713 124.015 121.223 0.131 0.000 2.693 166 L HA 0.629 4.968 4.340 -0.000 0.000 0.253 166 L C 0.721 177.669 176.870 0.131 0.000 1.155 166 L CA -1.411 53.519 54.840 0.151 0.000 1.026 166 L CB 0.314 42.512 42.059 0.232 0.000 1.817 166 L HN 0.519 nan 8.230 nan 0.000 0.556 167 R N 0.997 121.563 120.500 0.110 0.000 2.641 167 R HA 0.071 4.410 4.340 -0.000 0.000 0.269 167 R C -0.050 176.304 176.300 0.091 0.000 1.074 167 R CA -0.300 55.846 56.100 0.076 0.000 1.133 167 R CB -0.081 30.244 30.300 0.042 0.000 1.029 167 R HN 0.564 nan 8.270 nan 0.000 0.488 168 N N 1.200 119.941 118.700 0.069 0.000 2.708 168 N HA -0.219 4.520 4.740 -0.000 0.000 0.249 168 N C -1.026 174.551 175.510 0.112 0.000 1.097 168 N CA 1.025 54.118 53.050 0.072 0.000 0.710 168 N CB -1.201 37.318 38.487 0.054 0.000 1.032 168 N HN 0.759 nan 8.380 nan 0.000 0.551 169 N N -0.201 118.564 118.700 0.108 0.000 2.823 169 N HA -0.266 4.473 4.740 -0.000 0.000 0.287 169 N C -0.285 175.319 175.510 0.157 0.000 1.007 169 N CA 0.861 53.981 53.050 0.117 0.000 0.840 169 N CB -0.769 37.764 38.487 0.078 0.000 0.944 169 N HN 0.459 nan 8.380 nan 0.000 0.590 170 Y N 1.046 121.388 120.300 0.070 0.000 2.299 170 Y HA 0.443 4.993 4.550 -0.000 0.000 0.326 170 Y C 0.105 176.083 175.900 0.131 0.000 1.164 170 Y CA -0.864 57.298 58.100 0.104 0.000 1.234 170 Y CB 0.751 39.251 38.460 0.068 0.000 1.219 170 Y HN 0.165 nan 8.280 nan 0.000 0.497 171 M N 9.280 128.599 119.600 -0.469 0.000 2.018 171 M HA 0.246 4.725 4.480 -0.000 0.000 0.311 171 M C -1.900 174.176 176.300 -0.373 0.000 0.928 171 M CA -1.835 53.282 55.300 -0.304 0.000 0.911 171 M CB 1.919 34.436 32.600 -0.138 0.000 1.447 171 M HN 0.513 nan 8.290 nan 0.000 0.407 172 P HA -0.138 nan 4.420 nan 0.000 0.222 172 P C 0.969 178.384 177.300 0.192 0.000 1.147 172 P CA 1.340 64.507 63.100 0.112 0.000 0.790 172 P CB 0.003 31.846 31.700 0.237 0.000 0.780 173 S N -1.668 114.078 115.700 0.077 0.000 2.603 173 S HA 0.020 4.490 4.470 -0.000 0.000 0.229 173 S C 1.455 176.058 174.600 0.004 0.000 0.972 173 S CA 0.258 58.511 58.200 0.089 0.000 0.935 173 S CB -1.259 61.989 63.200 0.080 0.000 0.769 173 S HN 0.238 nan 8.310 nan 0.000 0.536 174 N N 0.341 118.948 118.700 -0.154 0.000 2.236 174 N HA 0.119 4.859 4.740 -0.000 0.000 0.196 174 N C -0.188 174.962 175.510 -0.599 0.000 1.114 174 N CA 0.067 52.887 53.050 -0.383 0.000 0.859 174 N CB 0.276 38.428 38.487 -0.558 0.000 0.982 174 N HN 0.476 nan 8.380 nan 0.000 0.493 175 H N -1.256 117.862 119.070 0.079 0.000 2.665 175 H HA 0.227 4.782 4.556 -0.000 0.000 0.248 175 H C 1.182 176.446 175.328 -0.108 0.000 1.175 175 H CA 0.481 56.571 56.048 0.069 0.000 0.952 175 H CB 0.961 30.870 29.762 0.245 0.000 1.883 175 H HN 0.259 nan 8.280 nan 0.000 0.623 176 G N 0.904 109.757 108.800 0.087 0.000 2.320 176 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.242 176 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.242 176 G C 0.958 175.871 174.900 0.022 0.000 1.033 176 G CA 0.580 45.766 45.100 0.143 0.000 0.620 176 G HN 0.369 nan 8.290 nan 0.000 0.517 177 F N 1.559 121.625 119.950 0.193 0.000 2.206 177 F HA 0.367 4.894 4.527 -0.000 0.000 0.298 177 F C 2.171 178.108 175.800 0.228 0.000 1.090 177 F CA 1.781 59.890 58.000 0.182 0.000 1.323 177 F CB -0.470 38.645 39.000 0.192 0.000 1.028 177 F HN 1.060 nan 8.300 nan 0.000 0.492 178 G N 0.257 109.275 108.800 0.363 0.000 2.860 178 G HA2 0.086 4.046 3.960 -0.000 0.000 0.553 178 G HA3 0.086 4.046 3.960 -0.000 0.000 0.553 178 G C -0.501 174.533 174.900 0.223 0.000 1.439 178 G CA -0.487 44.763 45.100 0.249 0.000 0.879 178 G HN 0.905 nan 8.290 nan 0.000 0.545 179 S N -1.341 114.456 115.700 0.162 0.000 2.587 179 S HA 0.668 5.137 4.470 -0.000 0.000 0.269 179 S C -0.062 174.605 174.600 0.112 0.000 1.154 179 S CA -0.416 57.864 58.200 0.134 0.000 0.824 179 S CB 1.081 64.353 63.200 0.119 0.000 1.118 179 S HN 1.506 nan 8.310 nan 0.000 0.462 180 I N 1.551 122.180 120.570 0.098 0.000 2.996 180 I HA 0.145 4.315 4.170 -0.000 0.000 0.311 180 I C 0.908 177.084 176.117 0.098 0.000 1.219 180 I CA 0.700 62.057 61.300 0.095 0.000 1.452 180 I CB 0.052 38.099 38.000 0.079 0.000 1.319 180 I HN 0.863 nan 8.210 nan 0.000 0.564 181 A N 7.884 130.767 122.820 0.106 0.000 2.276 181 A HA 0.711 5.031 4.320 -0.000 0.000 0.316 181 A C -0.654 176.999 177.584 0.115 0.000 1.229 181 A CA -0.449 51.651 52.037 0.105 0.000 0.851 181 A CB 0.377 19.438 19.000 0.101 0.000 1.165 181 A HN 0.507 nan 8.150 nan 0.000 0.513 182 I N 2.740 123.376 120.570 0.110 0.000 2.362 182 I HA 0.364 4.534 4.170 -0.000 0.000 0.289 182 I C -0.292 175.904 176.117 0.132 0.000 0.994 182 I CA -0.268 61.106 61.300 0.124 0.000 1.158 182 I CB 1.867 39.933 38.000 0.110 0.000 1.315 182 I HN 0.310 nan 8.210 nan 0.000 0.451 183 V N 5.103 125.112 119.914 0.157 0.000 2.417 183 V HA 0.445 4.565 4.120 -0.000 0.000 0.291 183 V C 0.121 176.349 176.094 0.223 0.000 1.024 183 V CA -0.561 61.839 62.300 0.166 0.000 0.861 183 V CB 1.757 33.659 31.823 0.131 0.000 0.985 183 V HN 0.709 nan 8.190 nan 0.000 0.436 184 T N 6.355 121.044 114.554 0.226 0.000 2.738 184 T HA 0.446 4.796 4.350 -0.000 0.000 0.298 184 T C -0.786 174.151 174.700 0.395 0.000 0.962 184 T CA 0.018 62.273 62.100 0.259 0.000 0.972 184 T CB -0.008 68.968 68.868 0.180 0.000 0.928 184 T HN 0.388 nan 8.240 nan 0.000 0.474 185 F N 3.064 123.179 119.950 0.275 0.000 2.449 185 F HA 0.566 5.093 4.527 -0.000 0.000 0.342 185 F C 0.101 176.152 175.800 0.418 0.000 1.127 185 F CA -1.616 56.584 58.000 0.333 0.000 0.975 185 F CB 1.750 40.967 39.000 0.361 0.000 1.146 185 F HN 0.375 nan 8.300 nan 0.000 0.444 186 S N 8.397 124.290 115.700 0.322 0.000 2.150 186 S HA 0.319 4.789 4.470 -0.000 0.000 0.171 186 S C -1.593 173.008 174.600 0.003 0.000 1.620 186 S CA -1.408 56.923 58.200 0.219 0.000 1.190 186 S CB 0.377 63.757 63.200 0.300 0.000 1.102 186 S HN 0.535 nan 8.310 nan 0.000 0.464 187 P HA -0.119 nan 4.420 nan 0.000 0.219 187 P C 0.539 177.714 177.300 -0.208 0.000 1.146 187 P CA 1.053 63.804 63.100 -0.581 0.000 0.808 187 P CB 0.183 31.340 31.700 -0.905 0.000 0.779 188 E N -1.518 118.597 120.200 -0.142 0.000 2.494 188 E HA -0.004 4.346 4.350 -0.000 0.000 0.193 188 E C -0.372 175.857 176.600 -0.620 0.000 1.074 188 E CA 0.232 56.436 56.400 -0.327 0.000 0.867 188 E CB -0.200 29.288 29.700 -0.354 0.000 0.924 188 E HN 0.440 nan 8.360 nan 0.000 0.502 189 Y N -0.491 119.845 120.300 0.060 0.000 2.346 189 Y HA 0.318 4.868 4.550 -0.000 0.000 0.332 189 Y C 0.130 176.129 175.900 0.166 0.000 0.985 189 Y CA -0.613 57.571 58.100 0.140 0.000 1.112 189 Y CB 2.110 40.743 38.460 0.289 0.000 1.170 189 Y HN -0.228 nan 8.280 nan 0.000 0.447 190 S N 2.861 118.660 115.700 0.164 0.000 2.811 190 S HA 0.828 5.298 4.470 -0.000 0.000 0.311 190 S C -1.391 173.100 174.600 -0.183 0.000 1.152 190 S CA -0.602 57.604 58.200 0.011 0.000 0.864 190 S CB 0.775 63.892 63.200 -0.140 0.000 1.226 190 S HN 0.442 nan 8.310 nan 0.000 0.541 191 F N 0.375 120.089 119.950 -0.392 0.000 2.598 191 F HA 0.777 5.304 4.527 -0.000 0.000 0.327 191 F C -0.238 175.477 175.800 -0.141 0.000 1.057 191 F CA -1.178 56.504 58.000 -0.529 0.000 0.957 191 F CB 0.956 39.375 39.000 -0.967 0.000 1.278 191 F HN 0.570 nan 8.300 nan 0.000 0.484 192 R N 1.835 122.458 120.500 0.205 0.000 2.540 192 R HA 0.692 5.032 4.340 -0.000 0.000 0.287 192 R C -1.812 174.705 176.300 0.362 0.000 0.980 192 R CA -0.603 55.567 56.100 0.115 0.000 0.966 192 R CB 1.317 31.708 30.300 0.151 0.000 1.106 192 R HN 0.835 nan 8.270 nan 0.000 0.480 193 F N -0.005 120.064 119.950 0.197 0.000 2.626 193 F HA 0.497 5.024 4.527 -0.000 0.000 0.311 193 F C -1.398 174.551 175.800 0.249 0.000 1.088 193 F CA -1.261 56.915 58.000 0.293 0.000 0.949 193 F CB 1.117 40.243 39.000 0.210 0.000 1.322 193 F HN 0.442 nan 8.300 nan 0.000 0.461 194 N N 0.884 119.865 118.700 0.469 0.000 2.489 194 N HA 0.403 5.143 4.740 -0.000 0.000 0.284 194 N C -1.223 174.564 175.510 0.462 0.000 1.158 194 N CA -0.776 52.473 53.050 0.331 0.000 0.965 194 N CB 1.099 39.714 38.487 0.213 0.000 1.195 194 N HN 0.784 nan 8.380 nan 0.000 0.506 195 D N -0.586 120.058 120.400 0.407 0.000 2.567 195 D HA 0.110 4.750 4.640 -0.000 0.000 0.275 195 D C 0.635 177.085 176.300 0.249 0.000 1.195 195 D CA -0.573 53.654 54.000 0.379 0.000 1.087 195 D CB -0.149 40.922 40.800 0.451 0.000 1.165 195 D HN 0.588 nan 8.370 nan 0.000 0.609 196 N N -0.398 118.426 118.700 0.207 0.000 2.091 196 N HA -0.242 4.498 4.740 -0.000 0.000 0.193 196 N C 0.953 176.539 175.510 0.126 0.000 1.021 196 N CA 2.193 55.334 53.050 0.151 0.000 0.862 196 N CB -0.734 37.832 38.487 0.132 0.000 1.018 196 N HN 0.340 nan 8.380 nan 0.000 0.429 197 S N -1.717 114.061 115.700 0.131 0.000 2.552 197 S HA 0.379 4.849 4.470 -0.000 0.000 0.246 197 S C 0.324 174.972 174.600 0.080 0.000 1.019 197 S CA -0.529 57.728 58.200 0.095 0.000 1.045 197 S CB -0.138 63.113 63.200 0.085 0.000 0.784 197 S HN 0.173 nan 8.310 nan 0.000 0.453 198 M N -0.224 119.433 119.600 0.095 0.000 2.818 198 M HA -0.197 4.283 4.480 -0.000 0.000 0.194 198 M C -0.526 175.783 176.300 0.015 0.000 0.586 198 M CA 0.501 55.839 55.300 0.064 0.000 0.664 198 M CB -3.081 29.542 32.600 0.039 0.000 2.418 198 M HN 0.583 nan 8.290 nan 0.000 0.517 199 N N 1.129 119.846 118.700 0.028 0.000 2.525 199 N HA 0.298 5.038 4.740 -0.000 0.000 0.271 199 N C 0.019 175.364 175.510 -0.274 0.000 1.194 199 N CA -0.076 52.889 53.050 -0.142 0.000 0.964 199 N CB 0.741 39.176 38.487 -0.086 0.000 1.126 199 N HN 0.248 nan 8.380 nan 0.000 0.452 200 E N 1.388 121.277 120.200 -0.518 0.000 2.179 200 E HA 0.396 4.746 4.350 -0.000 0.000 0.275 200 E C -1.085 174.952 176.600 -0.938 0.000 0.945 200 E CA -0.384 55.713 56.400 -0.504 0.000 0.792 200 E CB 1.308 30.816 29.700 -0.320 0.000 1.125 200 E HN 0.326 nan 8.360 nan 0.000 0.397 201 F N 1.403 121.000 119.950 -0.588 0.000 2.603 201 F HA 0.434 4.961 4.527 -0.000 0.000 0.317 201 F C -0.179 175.083 175.800 -0.897 0.000 1.066 201 F CA -1.114 56.423 58.000 -0.772 0.000 0.941 201 F CB 1.219 39.645 39.000 -0.958 0.000 1.291 201 F HN 0.218 nan 8.300 nan 0.000 0.472 202 I N 1.813 122.118 120.570 -0.442 0.000 2.354 202 I HA 0.219 4.389 4.170 -0.000 0.000 0.292 202 I C -0.134 175.822 176.117 -0.268 0.000 0.989 202 I CA -0.747 60.310 61.300 -0.404 0.000 1.188 202 I CB 1.334 39.070 38.000 -0.440 0.000 1.342 202 I HN 0.607 nan 8.210 nan 0.000 0.457 203 Q N 5.025 124.634 119.800 -0.319 0.000 2.300 203 Q HA -0.022 4.318 4.340 -0.000 0.000 0.280 203 Q C -0.246 175.680 176.000 -0.123 0.000 1.033 203 Q CA 0.357 55.999 55.803 -0.270 0.000 0.903 203 Q CB 0.436 28.521 28.738 -1.089 0.000 1.195 203 Q HN 0.454 nan 8.270 nan 0.000 0.386 204 D N 5.672 126.085 120.400 0.022 0.000 2.371 204 D HA 0.041 4.681 4.640 -0.000 0.000 0.256 204 D C -1.627 174.693 176.300 0.033 0.000 1.193 204 D CA -1.759 52.322 54.000 0.134 0.000 0.881 204 D CB 1.260 42.139 40.800 0.132 0.000 1.143 204 D HN 0.491 nan 8.370 nan 0.000 0.473 205 P HA -0.144 nan 4.420 nan 0.000 0.219 205 P C 0.952 178.331 177.300 0.131 0.000 1.146 205 P CA 0.808 63.961 63.100 0.089 0.000 0.808 205 P CB 0.225 31.937 31.700 0.019 0.000 0.779 206 A N -0.147 122.715 122.820 0.069 0.000 1.930 206 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 206 A C 2.191 179.656 177.584 -0.199 0.000 1.175 206 A CA 1.175 53.184 52.037 -0.048 0.000 0.627 206 A CB -1.493 17.472 19.000 -0.059 0.000 0.815 206 A HN 0.173 nan 8.150 nan 0.000 0.443 207 L N -0.380 120.739 121.223 -0.173 0.000 2.109 207 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 207 L C 2.436 179.254 176.870 -0.086 0.000 1.086 207 L CA 2.574 57.294 54.840 -0.200 0.000 0.760 207 L CB -0.876 41.089 42.059 -0.157 0.000 0.910 207 L HN 0.347 nan 8.230 nan 0.000 0.437 208 T N -0.231 114.316 114.554 -0.012 0.000 2.746 208 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 208 T C 1.775 176.469 174.700 -0.009 0.000 1.039 208 T CA 1.672 63.815 62.100 0.071 0.000 1.142 208 T CB -0.378 68.600 68.868 0.184 0.000 0.866 208 T HN 0.266 nan 8.240 nan 0.000 0.444 209 L N 0.931 122.055 121.223 -0.165 0.000 2.046 209 L HA 0.062 4.402 4.340 -0.000 0.000 0.208 209 L C 2.291 178.968 176.870 -0.322 0.000 1.077 209 L CA 1.708 56.284 54.840 -0.440 0.000 0.747 209 L CB -0.685 40.938 42.059 -0.728 0.000 0.896 209 L HN 0.257 nan 8.230 nan 0.000 0.432 210 M N -1.584 117.840 119.600 -0.294 0.000 2.149 210 M HA -0.257 4.223 4.480 -0.000 0.000 0.261 210 M C 2.318 178.482 176.300 -0.227 0.000 1.064 210 M CA 1.957 57.077 55.300 -0.300 0.000 1.102 210 M CB -0.748 31.653 32.600 -0.332 0.000 1.369 210 M HN 0.463 nan 8.290 nan 0.000 0.408 211 H N 0.674 119.612 119.070 -0.221 0.000 2.319 211 H HA -0.158 4.397 4.556 -0.000 0.000 0.299 211 H C 1.930 177.097 175.328 -0.268 0.000 1.092 211 H CA 1.924 57.848 56.048 -0.206 0.000 1.302 211 H CB 0.235 29.966 29.762 -0.053 0.000 1.373 211 H HN 0.213 nan 8.280 nan 0.000 0.497 212 E N 0.429 120.657 120.200 0.047 0.000 2.150 212 E HA -0.108 4.241 4.350 -0.000 0.000 0.193 212 E C 2.505 179.063 176.600 -0.070 0.000 0.985 212 E CA 0.661 57.103 56.400 0.070 0.000 0.814 212 E CB -0.152 29.598 29.700 0.083 0.000 0.752 212 E HN 0.573 nan 8.360 nan 0.000 0.466 213 L N 0.287 121.399 121.223 -0.185 0.000 2.217 213 L HA -0.069 4.271 4.340 -0.000 0.000 0.211 213 L C 2.388 179.085 176.870 -0.289 0.000 1.107 213 L CA 0.574 55.284 54.840 -0.216 0.000 0.783 213 L CB -0.269 41.617 42.059 -0.289 0.000 0.919 213 L HN 0.086 nan 8.230 nan 0.000 0.442 214 I N -1.160 119.166 120.570 -0.407 0.000 2.252 214 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 214 I C 2.598 178.330 176.117 -0.641 0.000 1.102 214 I CA 0.863 61.819 61.300 -0.574 0.000 1.385 214 I CB -0.430 37.203 38.000 -0.612 0.000 1.064 214 I HN 0.303 nan 8.210 nan 0.000 0.414 215 H N 0.368 119.205 119.070 -0.388 0.000 2.353 215 H HA -0.086 4.470 4.556 -0.000 0.000 0.300 215 H C 2.613 177.874 175.328 -0.112 0.000 1.090 215 H CA 1.445 57.362 56.048 -0.218 0.000 1.327 215 H CB -0.333 29.386 29.762 -0.073 0.000 1.383 215 H HN 0.213 nan 8.280 nan 0.000 0.508 216 S N 0.759 116.477 115.700 0.031 0.000 2.359 216 S HA -0.139 4.331 4.470 -0.000 0.000 0.224 216 S C 2.300 176.927 174.600 0.045 0.000 1.035 216 S CA 1.112 59.338 58.200 0.044 0.000 1.018 216 S CB -0.447 62.766 63.200 0.021 0.000 0.876 216 S HN 0.198 nan 8.310 nan 0.000 0.448 217 L N 1.633 122.830 121.223 -0.043 0.000 2.012 217 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 217 L C 1.995 178.982 176.870 0.195 0.000 1.073 217 L CA 1.940 56.802 54.840 0.036 0.000 0.748 217 L CB -0.834 41.152 42.059 -0.121 0.000 0.891 217 L HN 0.427 nan 8.230 nan 0.000 0.431 218 H N -1.429 117.662 119.070 0.035 0.000 2.353 218 H HA -0.104 4.452 4.556 -0.000 0.000 0.300 218 H C 2.061 177.465 175.328 0.127 0.000 1.090 218 H CA 0.619 56.691 56.048 0.039 0.000 1.327 218 H CB -0.284 29.499 29.762 0.034 0.000 1.383 218 H HN 0.547 nan 8.280 nan 0.000 0.508 219 G N 0.835 109.782 108.800 0.245 0.000 2.421 219 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 219 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 219 G C 1.667 176.679 174.900 0.187 0.000 1.171 219 G CA 0.598 45.806 45.100 0.180 0.000 0.775 219 G HN 0.211 nan 8.290 nan 0.000 0.543 220 L N -1.127 120.206 121.223 0.184 0.000 2.079 220 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 220 L C 2.237 179.174 176.870 0.111 0.000 1.081 220 L CA 0.825 55.750 54.840 0.141 0.000 0.752 220 L CB -0.268 41.860 42.059 0.114 0.000 0.896 220 L HN 0.205 nan 8.230 nan 0.000 0.433 221 Y N 0.085 120.464 120.300 0.133 0.000 2.462 221 Y HA 0.175 4.725 4.550 -0.000 0.000 0.293 221 Y C 1.646 177.716 175.900 0.284 0.000 1.195 221 Y CA 0.230 58.432 58.100 0.170 0.000 1.276 221 Y CB -0.260 38.286 38.460 0.143 0.000 1.082 221 Y HN 0.222 nan 8.280 nan 0.000 0.514 222 G N 0.814 109.804 108.800 0.317 0.000 2.379 222 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.297 222 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.297 222 G C 0.704 175.738 174.900 0.224 0.000 1.004 222 G CA 0.470 45.724 45.100 0.257 0.000 0.921 222 G HN 0.581 nan 8.290 nan 0.000 0.511 223 A N -1.012 121.932 122.820 0.206 0.000 2.610 223 A HA 0.531 4.851 4.320 -0.000 0.000 0.286 223 A C 1.560 179.187 177.584 0.071 0.000 1.306 223 A CA 0.594 52.709 52.037 0.130 0.000 0.942 223 A CB 0.070 19.132 19.000 0.104 0.000 1.112 223 A HN 0.433 nan 8.150 nan 0.000 0.527 224 K N -0.519 119.908 120.400 0.045 0.000 2.374 224 K HA 0.087 4.407 4.320 -0.000 0.000 0.196 224 K C 1.941 178.500 176.600 -0.068 0.000 1.023 224 K CA 0.471 56.764 56.287 0.009 0.000 1.103 224 K CB 0.269 32.781 32.500 0.021 0.000 0.848 224 K HN 0.462 nan 8.250 nan 0.000 0.528 225 G N 2.190 110.924 108.800 -0.110 0.000 2.529 225 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 225 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 225 G C 1.332 176.123 174.900 -0.182 0.000 1.177 225 G CA 0.821 45.815 45.100 -0.177 0.000 0.773 225 G HN 0.086 nan 8.290 nan 0.000 0.573 226 I N 1.473 121.920 120.570 -0.204 0.000 2.628 226 I HA -0.027 4.143 4.170 -0.000 0.000 0.255 226 I C 3.127 179.014 176.117 -0.383 0.000 1.119 226 I CA 1.745 62.806 61.300 -0.400 0.000 1.448 226 I CB -1.425 36.343 38.000 -0.386 0.000 1.133 226 I HN 0.370 nan 8.210 nan 0.000 0.438 227 T N -1.232 113.218 114.554 -0.174 0.000 2.881 227 T HA -0.126 4.224 4.350 -0.000 0.000 0.270 227 T C 1.557 176.241 174.700 -0.026 0.000 1.068 227 T CA 1.754 63.810 62.100 -0.073 0.000 1.131 227 T CB -0.941 67.931 68.868 0.007 0.000 0.871 227 T HN 0.403 nan 8.240 nan 0.000 0.479 228 T N -2.223 112.304 114.554 -0.045 0.000 3.122 228 T HA 0.384 4.734 4.350 -0.000 0.000 0.250 228 T C 1.406 176.098 174.700 -0.012 0.000 1.067 228 T CA -0.200 61.892 62.100 -0.013 0.000 0.966 228 T CB 0.161 69.017 68.868 -0.020 0.000 1.002 228 T HN 0.457 nan 8.240 nan 0.000 0.542 229 K N -0.404 119.963 120.400 -0.056 0.000 2.225 229 K HA 0.194 4.514 4.320 -0.000 0.000 0.204 229 K C -0.395 176.299 176.600 0.157 0.000 1.047 229 K CA -0.114 56.170 56.287 -0.005 0.000 0.970 229 K CB 0.404 32.841 32.500 -0.105 0.000 0.939 229 K HN 0.226 nan 8.250 nan 0.000 0.472 230 Y N 1.836 122.143 120.300 0.012 0.000 2.359 230 Y HA 0.166 4.716 4.550 -0.000 0.000 0.330 230 Y C 0.748 176.652 175.900 0.006 0.000 1.143 230 Y CA -0.661 57.440 58.100 0.001 0.000 1.318 230 Y CB 0.868 39.319 38.460 -0.015 0.000 1.234 230 Y HN 0.169 nan 8.280 nan 0.000 0.522 231 T N 0.627 115.274 114.554 0.156 0.000 2.838 231 T HA 0.762 5.112 4.350 -0.000 0.000 0.292 231 T C -1.099 173.616 174.700 0.024 0.000 1.113 231 T CA -0.929 61.231 62.100 0.099 0.000 1.008 231 T CB 1.744 70.677 68.868 0.108 0.000 1.259 231 T HN 0.224 nan 8.240 nan 0.000 0.520 232 I N 2.512 123.100 120.570 0.030 0.000 2.433 232 I HA 0.496 4.665 4.170 -0.000 0.000 0.292 232 I C 0.902 177.054 176.117 0.060 0.000 1.001 232 I CA -0.410 60.879 61.300 -0.019 0.000 1.119 232 I CB 1.551 39.471 38.000 -0.132 0.000 1.289 232 I HN 1.117 nan 8.210 nan 0.000 0.438 246 T N 2.000 116.668 114.554 0.189 0.000 2.807 246 T HA 0.482 4.832 4.350 -0.000 0.000 0.279 246 T C -0.057 174.816 174.700 0.288 0.000 0.993 246 T CA -0.649 61.605 62.100 0.257 0.000 0.970 246 T CB 0.993 70.081 68.868 0.368 0.000 0.950 246 T HN 0.462 nan 8.240 nan 0.000 0.441 247 N N 2.244 121.073 118.700 0.215 0.000 2.395 247 N HA 0.046 4.786 4.740 -0.000 0.000 0.246 247 N C 1.680 177.366 175.510 0.294 0.000 1.246 247 N CA -0.145 53.018 53.050 0.188 0.000 0.879 247 N CB 0.666 39.219 38.487 0.109 0.000 1.098 247 N HN 0.698 nan 8.380 nan 0.000 0.444 248 I N -1.538 119.157 120.570 0.208 0.000 3.001 248 I HA -0.073 4.097 4.170 -0.000 0.000 0.268 248 I C 1.775 178.046 176.117 0.256 0.000 1.267 248 I CA 0.838 62.270 61.300 0.220 0.000 1.472 248 I CB -0.132 37.910 38.000 0.071 0.000 1.089 248 I HN 0.382 nan 8.210 nan 0.000 0.468 249 E N 2.272 122.587 120.200 0.191 0.000 2.085 249 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 249 E C 1.985 178.738 176.600 0.255 0.000 0.994 249 E CA 1.694 58.215 56.400 0.202 0.000 0.801 249 E CB -0.123 29.658 29.700 0.135 0.000 0.743 249 E HN 0.502 nan 8.360 nan 0.000 0.453 250 E N -0.296 119.999 120.200 0.159 0.000 2.051 250 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 250 E C 2.055 178.572 176.600 -0.138 0.000 0.991 250 E CA 1.102 57.423 56.400 -0.133 0.000 0.799 250 E CB -0.524 28.836 29.700 -0.567 0.000 0.748 250 E HN 0.395 nan 8.360 nan 0.000 0.449 251 F N 0.877 120.820 119.950 -0.013 0.000 2.171 251 F HA -0.097 4.430 4.527 -0.000 0.000 0.300 251 F C 2.452 178.321 175.800 0.116 0.000 1.090 251 F CA 0.673 58.725 58.000 0.087 0.000 1.293 251 F CB -0.595 38.452 39.000 0.079 0.000 1.013 251 F HN -0.047 nan 8.300 nan 0.000 0.486 252 L N -0.924 120.466 121.223 0.280 0.000 2.141 252 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 252 L C 2.236 179.231 176.870 0.208 0.000 1.094 252 L CA 1.384 56.345 54.840 0.201 0.000 0.763 252 L CB -0.842 41.308 42.059 0.153 0.000 0.908 252 L HN 0.127 nan 8.230 nan 0.000 0.437 253 T N -1.017 113.626 114.554 0.148 0.000 2.978 253 T HA -0.100 4.250 4.350 -0.000 0.000 0.262 253 T C 1.498 176.153 174.700 -0.075 0.000 1.063 253 T CA 0.692 62.746 62.100 -0.076 0.000 1.140 253 T CB -0.125 68.443 68.868 -0.500 0.000 0.886 253 T HN 0.169 nan 8.240 nan 0.000 0.470 254 F N 1.785 121.709 119.950 -0.043 0.000 2.187 254 F HA 0.301 4.828 4.527 -0.000 0.000 0.295 254 F C 1.612 177.483 175.800 0.118 0.000 1.091 254 F CA 0.975 59.033 58.000 0.097 0.000 1.308 254 F CB -0.625 38.449 39.000 0.122 0.000 1.030 254 F HN 0.343 nan 8.300 nan 0.000 0.487 255 G N -0.046 108.810 108.800 0.093 0.000 2.553 255 G HA2 0.183 4.143 3.960 -0.000 0.000 0.242 255 G HA3 0.183 4.143 3.960 -0.000 0.000 0.242 255 G C 0.764 175.593 174.900 -0.117 0.000 1.277 255 G CA 0.098 45.195 45.100 -0.005 0.000 0.910 255 G HN 1.579 nan 8.290 nan 0.000 0.576 256 G N -2.357 106.191 108.800 -0.420 0.000 2.564 256 G HA2 0.085 4.045 3.960 -0.000 0.000 0.273 256 G HA3 0.085 4.045 3.960 -0.000 0.000 0.273 256 G C 1.730 176.392 174.900 -0.396 0.000 1.242 256 G CA 2.608 47.115 45.100 -0.988 0.000 0.951 256 G HN 2.678 nan 8.290 nan 0.000 0.564 257 T N -2.142 112.256 114.554 -0.261 0.000 2.929 257 T HA -0.026 4.324 4.350 -0.000 0.000 0.271 257 T C 1.608 176.347 174.700 0.064 0.000 1.085 257 T CA 2.092 64.153 62.100 -0.065 0.000 1.125 257 T CB -0.219 68.647 68.868 -0.002 0.000 0.874 257 T HN 0.460 nan 8.240 nan 0.000 0.494 258 D N 1.252 121.756 120.400 0.173 0.000 2.309 258 D HA 0.039 4.679 4.640 -0.000 0.000 0.212 258 D C 1.795 178.255 176.300 0.267 0.000 0.968 258 D CA 0.448 54.652 54.000 0.340 0.000 0.882 258 D CB -0.290 40.803 40.800 0.489 0.000 0.918 258 D HN 0.437 nan 8.370 nan 0.000 0.503 259 L N 0.342 121.642 121.223 0.127 0.000 2.291 259 L HA -0.049 4.291 4.340 -0.000 0.000 0.214 259 L C 1.783 178.673 176.870 0.032 0.000 1.120 259 L CA 0.426 55.310 54.840 0.073 0.000 0.799 259 L CB -0.252 41.822 42.059 0.025 0.000 0.925 259 L HN -0.013 nan 8.230 nan 0.000 0.446 260 N N 0.592 119.309 118.700 0.028 0.000 2.309 260 N HA -0.129 4.611 4.740 -0.000 0.000 0.182 260 N C 1.754 177.257 175.510 -0.011 0.000 1.018 260 N CA 1.181 54.235 53.050 0.006 0.000 0.876 260 N CB -0.092 38.400 38.487 0.009 0.000 0.972 260 N HN 0.250 nan 8.380 nan 0.000 0.434 261 I N 0.974 121.536 120.570 -0.013 0.000 2.361 261 I HA -0.149 4.021 4.170 -0.000 0.000 0.251 261 I C 0.422 176.458 176.117 -0.135 0.000 1.133 261 I CA 0.501 61.740 61.300 -0.101 0.000 1.413 261 I CB -0.320 37.543 38.000 -0.228 0.000 1.073 261 I HN -0.036 nan 8.210 nan 0.000 0.424 262 I N 1.225 121.737 120.570 -0.096 0.000 2.452 262 I HA 0.033 4.203 4.170 -0.000 0.000 0.287 262 I C 1.094 177.181 176.117 -0.049 0.000 1.079 262 I CA -0.045 61.210 61.300 -0.076 0.000 1.387 262 I CB -0.009 37.966 38.000 -0.042 0.000 1.404 262 I HN 0.157 nan 8.210 nan 0.000 0.522 263 T N 1.523 116.047 114.554 -0.050 0.000 2.813 263 T HA 0.130 4.480 4.350 -0.000 0.000 0.297 263 T C 1.325 176.012 174.700 -0.022 0.000 1.036 263 T CA -0.114 61.962 62.100 -0.040 0.000 1.044 263 T CB 0.804 69.642 68.868 -0.051 0.000 0.993 263 T HN 0.662 nan 8.240 nan 0.000 0.535 264 S N 0.654 116.340 115.700 -0.023 0.000 2.453 264 S HA 0.022 4.492 4.470 -0.000 0.000 0.231 264 S C 2.250 176.845 174.600 -0.009 0.000 1.005 264 S CA 0.326 58.515 58.200 -0.019 0.000 0.949 264 S CB -0.880 62.304 63.200 -0.027 0.000 0.774 264 S HN 0.986 nan 8.310 nan 0.000 0.510 265 A N 1.794 124.608 122.820 -0.010 0.000 1.897 265 A HA -0.039 4.281 4.320 -0.000 0.000 0.215 265 A C 2.337 179.949 177.584 0.047 0.000 1.181 265 A CA 1.244 53.282 52.037 0.002 0.000 0.620 265 A CB -0.683 18.303 19.000 -0.025 0.000 0.821 265 A HN 0.599 nan 8.150 nan 0.000 0.443 266 Q N -0.281 119.551 119.800 0.055 0.000 2.079 266 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 266 Q C 2.419 178.502 176.000 0.137 0.000 0.974 266 Q CA 1.661 57.567 55.803 0.172 0.000 0.840 266 Q CB -0.194 28.638 28.738 0.156 0.000 0.898 266 Q HN 0.616 nan 8.270 nan 0.000 0.430 267 S N 0.945 116.684 115.700 0.065 0.000 2.382 267 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 267 S C 1.633 176.280 174.600 0.079 0.000 1.027 267 S CA 0.911 59.143 58.200 0.053 0.000 0.991 267 S CB -0.262 62.949 63.200 0.019 0.000 0.823 267 S HN 0.358 nan 8.310 nan 0.000 0.469 268 N N 1.070 119.800 118.700 0.051 0.000 2.120 268 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 268 N C 1.050 176.623 175.510 0.105 0.000 1.024 268 N CA 1.228 54.307 53.050 0.048 0.000 0.852 268 N CB -0.277 38.220 38.487 0.018 0.000 1.003 268 N HN 0.295 nan 8.380 nan 0.000 0.424 269 D N 1.150 121.620 120.400 0.117 0.000 2.123 269 D HA -0.114 4.526 4.640 -0.000 0.000 0.196 269 D C 2.082 178.434 176.300 0.086 0.000 0.992 269 D CA 0.502 54.575 54.000 0.121 0.000 0.833 269 D CB -0.230 40.703 40.800 0.222 0.000 0.954 269 D HN 0.253 nan 8.370 nan 0.000 0.455 270 I N 0.198 120.829 120.570 0.102 0.000 2.127 270 I HA -0.289 3.881 4.170 -0.000 0.000 0.241 270 I C 2.331 178.586 176.117 0.230 0.000 1.075 270 I CA 1.145 62.525 61.300 0.133 0.000 1.334 270 I CB -1.350 36.743 38.000 0.155 0.000 1.040 270 I HN 0.072 nan 8.210 nan 0.000 0.405 271 Y N 2.254 122.578 120.300 0.039 0.000 2.049 271 Y HA -0.311 4.239 4.550 -0.000 0.000 0.277 271 Y C 2.916 178.779 175.900 -0.063 0.000 1.143 271 Y CA 2.757 60.735 58.100 -0.203 0.000 1.115 271 Y CB -0.727 37.468 38.460 -0.443 0.000 0.975 271 Y HN 0.120 nan 8.280 nan 0.000 0.487 272 T N 0.995 115.584 114.554 0.057 0.000 2.665 272 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 272 T C 1.729 176.358 174.700 -0.118 0.000 1.035 272 T CA 1.705 63.779 62.100 -0.043 0.000 1.151 272 T CB -0.423 68.468 68.868 0.039 0.000 0.862 272 T HN 0.440 nan 8.240 nan 0.000 0.438 273 N N 0.798 119.467 118.700 -0.052 0.000 2.188 273 N HA -0.023 4.717 4.740 -0.000 0.000 0.184 273 N C 1.819 177.273 175.510 -0.093 0.000 1.018 273 N CA 0.746 53.763 53.050 -0.055 0.000 0.858 273 N CB -0.274 38.197 38.487 -0.025 0.000 0.989 273 N HN 0.210 nan 8.380 nan 0.000 0.426 274 L N 1.135 122.304 121.223 -0.090 0.000 2.072 274 L HA -0.022 4.318 4.340 -0.000 0.000 0.205 274 L C 2.113 178.756 176.870 -0.379 0.000 1.079 274 L CA 1.005 55.750 54.840 -0.159 0.000 0.752 274 L CB -0.696 41.371 42.059 0.014 0.000 0.906 274 L HN 0.042 nan 8.230 nan 0.000 0.436 275 L N -0.082 120.827 121.223 -0.523 0.000 2.046 275 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 275 L C 2.457 179.035 176.870 -0.487 0.000 1.077 275 L CA 2.112 56.353 54.840 -1.000 0.000 0.747 275 L CB -1.077 40.223 42.059 -1.265 0.000 0.896 275 L HN 0.267 nan 8.230 nan 0.000 0.432 276 A N -1.062 121.576 122.820 -0.303 0.000 1.930 276 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 276 A C 2.000 179.514 177.584 -0.116 0.000 1.175 276 A CA 1.671 53.606 52.037 -0.170 0.000 0.627 276 A CB -0.720 18.214 19.000 -0.109 0.000 0.815 276 A HN 0.531 nan 8.150 nan 0.000 0.443 277 D N -1.117 119.223 120.400 -0.101 0.000 2.117 277 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 277 D C 1.561 177.864 176.300 0.005 0.000 0.987 277 D CA 1.248 55.218 54.000 -0.051 0.000 0.829 277 D CB -0.298 40.504 40.800 0.002 0.000 0.961 277 D HN 0.525 nan 8.370 nan 0.000 0.460 278 Y N 1.377 121.566 120.300 -0.186 0.000 2.373 278 Y HA 0.007 4.556 4.550 -0.000 0.000 0.293 278 Y C 2.242 178.010 175.900 -0.220 0.000 1.129 278 Y CA 0.270 58.251 58.100 -0.199 0.000 1.226 278 Y CB -0.305 38.194 38.460 0.064 0.000 1.000 278 Y HN -0.037 nan 8.280 nan 0.000 0.549 279 K N -0.001 120.380 120.400 -0.032 0.000 2.097 279 K HA -0.180 4.139 4.320 -0.000 0.000 0.205 279 K C 2.107 178.659 176.600 -0.081 0.000 1.050 279 K CA 1.305 57.556 56.287 -0.060 0.000 0.938 279 K CB -0.039 32.413 32.500 -0.080 0.000 0.718 279 K HN 0.016 nan 8.250 nan 0.000 0.442 280 K N 2.022 122.359 120.400 -0.105 0.000 2.057 280 K HA -0.062 4.257 4.320 -0.000 0.000 0.207 280 K C 1.771 178.268 176.600 -0.172 0.000 1.049 280 K CA 1.230 57.455 56.287 -0.103 0.000 0.931 280 K CB -0.363 32.085 32.500 -0.087 0.000 0.714 280 K HN 0.074 nan 8.250 nan 0.000 0.440 281 I N 0.503 120.867 120.570 -0.342 0.000 2.286 281 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 281 I C 2.237 178.117 176.117 -0.396 0.000 1.115 281 I CA 1.161 62.120 61.300 -0.569 0.000 1.392 281 I CB -0.399 36.961 38.000 -1.066 0.000 1.065 281 I HN 0.286 nan 8.210 nan 0.000 0.418 282 A N 0.780 123.456 122.820 -0.239 0.000 1.902 282 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 282 A C 2.499 180.099 177.584 0.026 0.000 1.181 282 A CA 2.247 54.241 52.037 -0.071 0.000 0.623 282 A CB -0.838 18.179 19.000 0.030 0.000 0.818 282 A HN 0.528 nan 8.150 nan 0.000 0.443 283 S N -0.264 115.436 115.700 0.001 0.000 2.402 283 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 283 S C 1.914 176.536 174.600 0.035 0.000 1.021 283 S CA 1.476 59.696 58.200 0.034 0.000 0.974 283 S CB -0.300 62.907 63.200 0.012 0.000 0.800 283 S HN 0.606 nan 8.310 nan 0.000 0.484 284 K N 0.640 121.036 120.400 -0.006 0.000 2.057 284 K HA 0.014 4.334 4.320 -0.000 0.000 0.206 284 K C 2.155 178.797 176.600 0.071 0.000 1.050 284 K CA 1.219 57.520 56.287 0.023 0.000 0.935 284 K CB -0.341 32.162 32.500 0.005 0.000 0.715 284 K HN 0.354 nan 8.250 nan 0.000 0.439 285 L N 0.980 122.233 121.223 0.051 0.000 2.131 285 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 285 L C 1.803 178.800 176.870 0.212 0.000 1.092 285 L CA 1.681 56.601 54.840 0.132 0.000 0.759 285 L CB -0.388 41.657 42.059 -0.024 0.000 0.903 285 L HN 0.054 nan 8.230 nan 0.000 0.435 286 S N -0.550 115.315 115.700 0.275 0.000 2.442 286 S HA -0.134 4.336 4.470 -0.000 0.000 0.236 286 S C 1.677 176.360 174.600 0.140 0.000 1.007 286 S CA 1.184 59.559 58.200 0.293 0.000 0.965 286 S CB -0.241 63.079 63.200 0.200 0.000 0.773 286 S HN 0.516 nan 8.310 nan 0.000 0.504 287 K N 0.898 121.351 120.400 0.088 0.000 2.404 287 K HA 0.190 4.510 4.320 -0.000 0.000 0.194 287 K C -0.058 176.540 176.600 -0.005 0.000 1.023 287 K CA -0.070 56.239 56.287 0.036 0.000 1.094 287 K CB 0.318 32.833 32.500 0.025 0.000 0.841 287 K HN 0.099 nan 8.250 nan 0.000 0.523 288 V N 2.841 122.735 119.914 -0.033 0.000 2.617 288 V HA -0.099 4.021 4.120 -0.000 0.000 0.304 288 V C 0.637 176.665 176.094 -0.109 0.000 1.040 288 V CA 0.112 62.311 62.300 -0.168 0.000 1.149 288 V CB 0.525 32.106 31.823 -0.403 0.000 0.914 288 V HN 0.305 nan 8.190 nan 0.000 0.487 289 Q N 3.807 123.538 119.800 -0.114 0.000 2.369 289 Q HA 0.011 4.351 4.340 -0.000 0.000 0.295 289 Q C 0.531 176.507 176.000 -0.039 0.000 1.075 289 Q CA 0.827 56.595 55.803 -0.059 0.000 0.941 289 Q CB 0.985 29.694 28.738 -0.049 0.000 1.260 289 Q HN 0.714 nan 8.270 nan 0.000 0.417 290 V N 0.442 120.350 119.914 -0.009 0.000 3.376 290 V HA 0.193 4.313 4.120 -0.000 0.000 0.313 290 V C 1.380 177.483 176.094 0.015 0.000 1.393 290 V CA 0.657 62.963 62.300 0.011 0.000 1.125 290 V CB 0.146 31.978 31.823 0.017 0.000 1.037 290 V HN 0.703 nan 8.190 nan 0.000 0.440 291 S N 1.286 116.991 115.700 0.009 0.000 2.383 291 S HA -0.070 4.400 4.470 -0.000 0.000 0.227 291 S C 1.108 175.723 174.600 0.024 0.000 1.026 291 S CA 1.155 59.363 58.200 0.014 0.000 0.981 291 S CB -0.455 62.751 63.200 0.009 0.000 0.818 291 S HN 0.721 nan 8.310 nan 0.000 0.472 292 N N 0.947 119.665 118.700 0.031 0.000 2.476 292 N HA 0.339 5.079 4.740 -0.000 0.000 0.257 292 N C -2.005 173.542 175.510 0.062 0.000 0.970 292 N CA -1.940 51.138 53.050 0.047 0.000 0.938 292 N CB 2.093 40.613 38.487 0.056 0.000 1.144 292 N HN 0.179 nan 8.380 nan 0.000 0.500 293 P HA -0.025 nan 4.420 nan 0.000 0.222 293 P C 1.358 178.708 177.300 0.084 0.000 1.153 293 P CA 0.537 63.677 63.100 0.068 0.000 0.798 293 P CB 0.655 32.386 31.700 0.052 0.000 0.796 294 L N -0.599 120.673 121.223 0.081 0.000 2.549 294 L HA -0.034 4.306 4.340 -0.000 0.000 0.230 294 L C 2.396 179.344 176.870 0.130 0.000 1.162 294 L CA 0.501 55.394 54.840 0.089 0.000 0.834 294 L CB -0.605 41.500 42.059 0.076 0.000 0.947 294 L HN -0.002 nan 8.230 nan 0.000 0.452 295 L N -1.247 120.073 121.223 0.161 0.000 2.558 295 L HA 0.003 4.343 4.340 -0.000 0.000 0.225 295 L C 1.757 178.802 176.870 0.292 0.000 1.128 295 L CA 0.496 55.489 54.840 0.255 0.000 0.868 295 L CB -0.196 42.012 42.059 0.248 0.000 1.006 295 L HN 0.285 nan 8.230 nan 0.000 0.454 296 N N 0.452 119.272 118.700 0.200 0.000 2.166 296 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 296 N C -1.090 174.527 175.510 0.177 0.000 1.019 296 N CA 1.162 54.328 53.050 0.193 0.000 0.856 296 N CB -0.585 37.984 38.487 0.135 0.000 0.993 296 N HN 0.323 nan 8.380 nan 0.000 0.426 297 P HA -0.132 nan 4.420 nan 0.000 0.217 297 P C 0.734 178.020 177.300 -0.023 0.000 1.150 297 P CA 0.979 64.095 63.100 0.026 0.000 0.832 297 P CB 0.014 31.697 31.700 -0.028 0.000 0.787 298 Y N 0.445 120.739 120.300 -0.011 0.000 2.293 298 Y HA -0.104 4.446 4.550 -0.000 0.000 0.291 298 Y C 2.103 177.941 175.900 -0.104 0.000 1.137 298 Y CA 1.305 59.297 58.100 -0.180 0.000 1.202 298 Y CB -0.458 37.888 38.460 -0.190 0.000 0.990 298 Y HN -0.131 nan 8.280 nan 0.000 0.537 299 K N -0.211 120.431 120.400 0.403 0.000 2.057 299 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 299 K C 1.590 178.340 176.600 0.251 0.000 1.049 299 K CA 1.591 58.157 56.287 0.464 0.000 0.931 299 K CB -0.182 32.571 32.500 0.422 0.000 0.714 299 K HN 0.256 nan 8.250 nan 0.000 0.440 300 D N 0.543 121.040 120.400 0.162 0.000 2.149 300 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 300 D C 1.959 178.273 176.300 0.022 0.000 0.990 300 D CA 0.848 54.913 54.000 0.108 0.000 0.839 300 D CB -0.281 40.561 40.800 0.070 0.000 0.948 300 D HN -0.059 nan 8.370 nan 0.000 0.460 301 V N 0.791 120.631 119.914 -0.122 0.000 2.287 301 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 301 V C 2.157 178.154 176.094 -0.161 0.000 1.053 301 V CA 1.439 63.582 62.300 -0.262 0.000 1.027 301 V CB -0.559 30.923 31.823 -0.568 0.000 0.646 301 V HN 0.068 nan 8.190 nan 0.000 0.447 302 F N 0.193 120.230 119.950 0.144 0.000 2.325 302 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 302 F C 2.391 178.302 175.800 0.186 0.000 1.090 302 F CA 1.202 59.340 58.000 0.229 0.000 1.392 302 F CB -0.662 38.580 39.000 0.403 0.000 1.053 302 F HN 0.232 nan 8.300 nan 0.000 0.521 303 E N 0.500 120.841 120.200 0.235 0.000 2.051 303 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 303 E C 2.363 179.073 176.600 0.184 0.000 0.991 303 E CA 1.168 57.667 56.400 0.166 0.000 0.799 303 E CB -0.115 29.703 29.700 0.196 0.000 0.748 303 E HN 0.295 nan 8.360 nan 0.000 0.449 304 A N 1.431 124.330 122.820 0.130 0.000 1.897 304 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 304 A C 2.109 179.741 177.584 0.081 0.000 1.181 304 A CA 1.514 53.611 52.037 0.099 0.000 0.620 304 A CB -0.433 18.600 19.000 0.055 0.000 0.821 304 A HN 0.189 nan 8.150 nan 0.000 0.443 305 K N -1.322 119.086 120.400 0.013 0.000 2.032 305 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 305 K C 1.090 177.571 176.600 -0.199 0.000 1.048 305 K CA 1.794 57.990 56.287 -0.152 0.000 0.927 305 K CB -0.288 31.967 32.500 -0.408 0.000 0.712 305 K HN 0.584 nan 8.250 nan 0.000 0.441 306 Y N -0.055 120.280 120.300 0.058 0.000 2.461 306 Y HA 0.224 4.773 4.550 -0.000 0.000 0.277 306 Y C 0.893 176.898 175.900 0.175 0.000 1.182 306 Y CA 0.159 58.251 58.100 -0.013 0.000 1.276 306 Y CB 0.728 39.040 38.460 -0.246 0.000 1.087 306 Y HN 0.310 nan 8.280 nan 0.000 0.519 307 G N 1.540 110.507 108.800 0.279 0.000 2.333 307 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.296 307 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.296 307 G C -0.349 174.711 174.900 0.266 0.000 1.059 307 G CA -0.021 45.240 45.100 0.268 0.000 1.050 307 G HN 0.322 nan 8.290 nan 0.000 0.508 308 L N -0.388 120.986 121.223 0.252 0.000 2.344 308 L HA 0.659 4.999 4.340 -0.000 0.000 0.272 308 L C -0.159 176.867 176.870 0.261 0.000 1.035 308 L CA -1.151 53.844 54.840 0.259 0.000 0.807 308 L CB 1.273 43.496 42.059 0.274 0.000 1.237 308 L HN -0.004 nan 8.230 nan 0.000 0.442 309 D N 1.064 121.607 120.400 0.239 0.000 2.252 309 D HA 0.350 4.990 4.640 -0.000 0.000 0.245 309 D C -0.749 175.653 176.300 0.170 0.000 1.009 309 D CA -0.435 53.674 54.000 0.182 0.000 0.870 309 D CB 2.593 43.466 40.800 0.123 0.000 1.251 309 D HN 0.286 nan 8.370 nan 0.000 0.460 310 K N 1.707 122.153 120.400 0.076 0.000 2.274 310 K HA 0.257 4.577 4.320 -0.000 0.000 0.262 310 K C -0.728 175.825 176.600 -0.079 0.000 0.961 310 K CA -0.707 55.508 56.287 -0.120 0.000 0.833 310 K CB 1.072 33.424 32.500 -0.246 0.000 1.102 310 K HN 0.403 nan 8.250 nan 0.000 0.436 311 D N 2.851 123.196 120.400 -0.091 0.000 2.451 311 D HA 0.144 4.784 4.640 -0.000 0.000 0.259 311 D C 0.979 177.244 176.300 -0.059 0.000 1.201 311 D CA -0.383 53.587 54.000 -0.049 0.000 1.028 311 D CB 0.649 41.431 40.800 -0.030 0.000 1.095 311 D HN 0.392 nan 8.370 nan 0.000 0.539 312 A N -0.318 122.482 122.820 -0.033 0.000 2.076 312 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 312 A C 1.887 179.450 177.584 -0.035 0.000 1.160 312 A CA 1.480 53.501 52.037 -0.027 0.000 0.653 312 A CB -0.767 18.224 19.000 -0.014 0.000 0.801 312 A HN 0.437 nan 8.150 nan 0.000 0.455 313 S N -1.834 113.840 115.700 -0.043 0.000 2.556 313 S HA 0.383 4.853 4.470 -0.000 0.000 0.216 313 S C 1.338 175.899 174.600 -0.066 0.000 0.970 313 S CA 0.655 58.830 58.200 -0.041 0.000 0.912 313 S CB 0.190 63.373 63.200 -0.029 0.000 0.790 313 S HN 1.582 nan 8.310 nan 0.000 0.504 314 G N 1.691 110.424 108.800 -0.111 0.000 2.143 314 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.249 314 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.249 314 G C -0.047 174.683 174.900 -0.283 0.000 0.981 314 G CA -0.312 44.675 45.100 -0.189 0.000 0.665 314 G HN 0.422 nan 8.290 nan 0.000 0.528 315 I N 0.849 121.301 120.570 -0.196 0.000 2.365 315 I HA 0.433 4.603 4.170 -0.000 0.000 0.291 315 I C 0.548 176.569 176.117 -0.161 0.000 1.004 315 I CA -1.516 59.708 61.300 -0.127 0.000 1.311 315 I CB 0.232 38.212 38.000 -0.032 0.000 1.401 315 I HN 0.033 nan 8.210 nan 0.000 0.491 316 Y N 3.798 124.128 120.300 0.051 0.000 2.320 316 Y HA 0.447 4.996 4.550 -0.000 0.000 0.324 316 Y C 0.889 176.816 175.900 0.045 0.000 1.190 316 Y CA -0.176 57.962 58.100 0.063 0.000 1.215 316 Y CB 1.397 39.908 38.460 0.084 0.000 1.221 316 Y HN 0.631 nan 8.280 nan 0.000 0.486 317 S N -0.200 115.631 115.700 0.218 0.000 2.588 317 S HA 0.663 5.133 4.470 -0.000 0.000 0.275 317 S C -1.456 173.230 174.600 0.142 0.000 1.130 317 S CA -1.079 57.200 58.200 0.132 0.000 0.855 317 S CB 1.087 64.337 63.200 0.083 0.000 1.116 317 S HN 0.337 nan 8.310 nan 0.000 0.472 318 V N 3.162 123.137 119.914 0.103 0.000 2.508 318 V HA 0.299 4.419 4.120 -0.000 0.000 0.281 318 V C 0.483 176.651 176.094 0.125 0.000 1.041 318 V CA -0.525 61.853 62.300 0.129 0.000 1.016 318 V CB 0.665 32.528 31.823 0.067 0.000 0.984 318 V HN 0.928 nan 8.190 nan 0.000 0.478 319 N N 5.394 124.199 118.700 0.174 0.000 2.420 319 N HA 0.142 4.882 4.740 -0.000 0.000 0.249 319 N C 0.906 176.534 175.510 0.197 0.000 1.033 319 N CA -0.538 52.607 53.050 0.157 0.000 0.944 319 N CB 1.211 39.793 38.487 0.159 0.000 1.113 319 N HN 0.472 nan 8.380 nan 0.000 0.502 320 I N 3.061 123.726 120.570 0.157 0.000 2.264 320 I HA -0.281 3.888 4.170 -0.000 0.000 0.248 320 I C 1.788 178.056 176.117 0.252 0.000 1.111 320 I CA 0.866 62.287 61.300 0.201 0.000 1.382 320 I CB -0.958 37.123 38.000 0.134 0.000 1.060 320 I HN 0.581 nan 8.210 nan 0.000 0.418 321 N N 1.459 120.268 118.700 0.181 0.000 2.058 321 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 321 N C 1.794 177.409 175.510 0.175 0.000 1.037 321 N CA 1.300 54.444 53.050 0.157 0.000 0.848 321 N CB -0.258 38.297 38.487 0.113 0.000 1.021 321 N HN 0.460 nan 8.380 nan 0.000 0.422 322 K N 0.241 120.753 120.400 0.186 0.000 2.057 322 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 322 K C 1.980 178.717 176.600 0.228 0.000 1.049 322 K CA 0.837 57.236 56.287 0.186 0.000 0.931 322 K CB -0.334 32.282 32.500 0.194 0.000 0.714 322 K HN 0.085 nan 8.250 nan 0.000 0.440 323 F N 2.954 123.005 119.950 0.168 0.000 2.095 323 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 323 F C 1.778 177.701 175.800 0.205 0.000 1.104 323 F CA 1.493 59.607 58.000 0.190 0.000 1.232 323 F CB -0.238 38.831 39.000 0.116 0.000 0.987 323 F HN 0.035 nan 8.300 nan 0.000 0.475 324 N N 0.755 119.582 118.700 0.212 0.000 2.104 324 N HA -0.187 4.552 4.740 -0.000 0.000 0.190 324 N C 1.487 177.049 175.510 0.087 0.000 1.024 324 N CA 1.662 54.814 53.050 0.171 0.000 0.853 324 N CB -0.676 37.938 38.487 0.211 0.000 1.008 324 N HN 0.403 nan 8.380 nan 0.000 0.424 325 D N 0.862 121.303 120.400 0.069 0.000 2.117 325 D HA -0.051 4.589 4.640 -0.000 0.000 0.197 325 D C 2.141 178.428 176.300 -0.022 0.000 0.987 325 D CA 0.495 54.514 54.000 0.032 0.000 0.829 325 D CB -0.146 40.681 40.800 0.044 0.000 0.961 325 D HN 0.303 nan 8.370 nan 0.000 0.460 326 I N 0.206 120.749 120.570 -0.044 0.000 2.179 326 I HA -0.253 3.916 4.170 -0.000 0.000 0.242 326 I C 2.301 178.291 176.117 -0.211 0.000 1.088 326 I CA 0.685 61.913 61.300 -0.119 0.000 1.357 326 I CB -0.213 37.773 38.000 -0.024 0.000 1.051 326 I HN -0.121 nan 8.210 nan 0.000 0.409 327 F N 1.921 121.634 119.950 -0.394 0.000 2.095 327 F HA -0.286 4.241 4.527 -0.000 0.000 0.298 327 F C 2.607 178.353 175.800 -0.091 0.000 1.104 327 F CA 1.952 59.783 58.000 -0.281 0.000 1.232 327 F CB -0.244 38.599 39.000 -0.261 0.000 0.987 327 F HN -0.119 nan 8.300 nan 0.000 0.475 328 K N 0.583 121.027 120.400 0.074 0.000 2.063 328 K HA -0.277 4.042 4.320 -0.000 0.000 0.208 328 K C 2.341 178.852 176.600 -0.148 0.000 1.048 328 K CA 1.852 58.145 56.287 0.011 0.000 0.928 328 K CB -0.332 32.181 32.500 0.021 0.000 0.713 328 K HN 0.260 nan 8.250 nan 0.000 0.442 329 K N 0.745 121.028 120.400 -0.195 0.000 2.057 329 K HA -0.125 4.194 4.320 -0.000 0.000 0.207 329 K C 2.181 178.595 176.600 -0.309 0.000 1.049 329 K CA 1.294 57.419 56.287 -0.270 0.000 0.931 329 K CB -0.080 32.303 32.500 -0.194 0.000 0.714 329 K HN 0.177 nan 8.250 nan 0.000 0.440 330 L N -0.268 120.708 121.223 -0.412 0.000 2.046 330 L HA -0.178 4.161 4.340 -0.000 0.000 0.208 330 L C 1.553 178.105 176.870 -0.530 0.000 1.077 330 L CA 1.268 55.779 54.840 -0.548 0.000 0.747 330 L CB -0.267 41.185 42.059 -1.011 0.000 0.896 330 L HN 0.243 nan 8.230 nan 0.000 0.432 331 Y N -1.964 118.210 120.300 -0.211 0.000 2.485 331 Y HA 0.132 4.682 4.550 -0.000 0.000 0.260 331 Y C 2.307 178.144 175.900 -0.106 0.000 1.173 331 Y CA -0.134 57.884 58.100 -0.136 0.000 1.252 331 Y CB 0.041 38.324 38.460 -0.295 0.000 1.123 331 Y HN -0.011 nan 8.280 nan 0.000 0.524 332 S N -0.442 115.182 115.700 -0.128 0.000 2.496 332 S HA 0.072 4.542 4.470 -0.000 0.000 0.224 332 S C -0.007 174.466 174.600 -0.211 0.000 0.996 332 S CA 0.131 58.213 58.200 -0.197 0.000 0.927 332 S CB -0.238 62.762 63.200 -0.334 0.000 0.774 332 S HN 0.129 nan 8.310 nan 0.000 0.524 333 F N 3.019 122.938 119.950 -0.051 0.000 2.421 333 F HA 0.402 4.929 4.527 -0.000 0.000 0.358 333 F C 1.000 176.750 175.800 -0.082 0.000 1.115 333 F CA -0.572 57.379 58.000 -0.082 0.000 1.160 333 F CB 0.546 39.459 39.000 -0.145 0.000 1.123 333 F HN -0.077 nan 8.300 nan 0.000 0.508 334 T N -1.184 113.432 114.554 0.104 0.000 2.864 334 T HA 0.297 4.647 4.350 -0.000 0.000 0.299 334 T C 0.637 175.308 174.700 -0.049 0.000 1.166 334 T CA -0.814 61.291 62.100 0.008 0.000 1.007 334 T CB 1.815 70.700 68.868 0.028 0.000 1.219 334 T HN 0.595 nan 8.240 nan 0.000 0.506 335 E N 0.084 120.214 120.200 -0.118 0.000 2.077 335 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 335 E C 1.450 177.917 176.600 -0.221 0.000 0.989 335 E CA 0.993 57.312 56.400 -0.135 0.000 0.800 335 E CB -0.183 29.510 29.700 -0.012 0.000 0.746 335 E HN 0.639 nan 8.360 nan 0.000 0.452 336 F N 2.141 121.795 119.950 -0.493 0.000 2.069 336 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 336 F C 1.838 177.524 175.800 -0.191 0.000 1.113 336 F CA 2.105 59.860 58.000 -0.408 0.000 1.214 336 F CB -0.150 38.597 39.000 -0.422 0.000 0.978 336 F HN 0.035 nan 8.300 nan 0.000 0.474 337 D N 0.415 120.819 120.400 0.006 0.000 2.178 337 D HA -0.139 4.501 4.640 -0.000 0.000 0.202 337 D C 2.436 178.701 176.300 -0.058 0.000 0.974 337 D CA 1.308 55.289 54.000 -0.033 0.000 0.841 337 D CB -0.372 40.471 40.800 0.073 0.000 0.953 337 D HN 0.366 nan 8.370 nan 0.000 0.478 338 L N 0.835 122.045 121.223 -0.021 0.000 2.156 338 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 338 L C 2.618 179.521 176.870 0.055 0.000 1.095 338 L CA 0.675 55.560 54.840 0.075 0.000 0.770 338 L CB -0.350 41.727 42.059 0.031 0.000 0.914 338 L HN -0.045 nan 8.230 nan 0.000 0.439 339 A N -0.196 122.546 122.820 -0.130 0.000 1.933 339 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 339 A C 2.361 179.858 177.584 -0.144 0.000 1.175 339 A CA 2.350 54.281 52.037 -0.177 0.000 0.628 339 A CB -0.847 17.963 19.000 -0.316 0.000 0.814 339 A HN 0.365 nan 8.150 nan 0.000 0.444 340 T N 0.055 114.475 114.554 -0.223 0.000 2.708 340 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 340 T C 1.885 176.564 174.700 -0.036 0.000 1.037 340 T CA 1.791 63.792 62.100 -0.166 0.000 1.146 340 T CB -0.201 68.526 68.868 -0.235 0.000 0.865 340 T HN 0.581 nan 8.240 nan 0.000 0.435 341 K N 0.051 120.451 120.400 -0.000 0.000 2.217 341 K HA 0.067 4.387 4.320 -0.000 0.000 0.202 341 K C 1.549 178.118 176.600 -0.052 0.000 1.051 341 K CA 0.956 57.233 56.287 -0.015 0.000 0.952 341 K CB -0.140 32.358 32.500 -0.004 0.000 0.736 341 K HN 0.319 nan 8.250 nan 0.000 0.453 342 F N 1.329 121.240 119.950 -0.065 0.000 2.765 342 F HA 0.064 4.591 4.527 -0.000 0.000 0.302 342 F C -0.093 175.694 175.800 -0.022 0.000 1.111 342 F CA 0.079 58.047 58.000 -0.053 0.000 1.359 342 F CB 0.107 39.065 39.000 -0.071 0.000 1.097 342 F HN -0.038 nan 8.300 nan 0.000 0.577 343 Q N 0.423 120.313 119.800 0.150 0.000 2.459 343 Q HA -0.161 4.179 4.340 -0.000 0.000 0.322 343 Q C -1.157 174.993 176.000 0.249 0.000 1.427 343 Q CA -0.034 55.915 55.803 0.244 0.000 0.861 343 Q CB -1.767 27.090 28.738 0.199 0.000 1.137 343 Q HN 0.122 nan 8.270 nan 0.000 0.394 344 V N 0.631 120.495 119.914 -0.083 0.000 2.735 344 V HA 0.387 4.506 4.120 -0.000 0.000 0.310 344 V C 0.071 175.632 176.094 -0.888 0.000 1.061 344 V CA -0.994 61.107 62.300 -0.331 0.000 0.913 344 V CB 2.129 33.872 31.823 -0.134 0.000 1.005 344 V HN 0.203 nan 8.190 nan 0.000 0.428 345 K N 2.574 122.288 120.400 -1.144 0.000 2.412 345 K HA 0.314 4.634 4.320 -0.000 0.000 0.281 345 K C -0.635 175.757 176.600 -0.347 0.000 1.027 345 K CA 0.319 55.978 56.287 -1.047 0.000 0.989 345 K CB 0.439 32.415 32.500 -0.874 0.000 0.935 345 K HN 0.803 nan 8.250 nan 0.000 0.475 346 C N 5.768 124.887 119.300 -0.301 0.000 2.561 346 C HA 0.639 5.099 4.460 -0.000 0.000 0.319 346 C C -0.337 174.484 174.990 -0.283 0.000 1.198 346 C CA -0.964 57.904 59.018 -0.250 0.000 1.665 346 C CB 0.617 28.204 27.740 -0.255 0.000 2.258 346 C HN 1.085 nan 8.230 nan 0.000 0.493 347 R N 3.460 123.594 120.500 -0.609 0.000 2.649 347 R HA 0.319 4.658 4.340 -0.000 0.000 0.270 347 R C 0.927 177.299 176.300 0.120 0.000 1.105 347 R CA -0.120 55.669 56.100 -0.519 0.000 1.193 347 R CB 0.408 30.163 30.300 -0.908 0.000 1.120 347 R HN 0.777 nan 8.270 nan 0.000 0.561 348 Q N 0.527 120.413 119.800 0.144 0.000 2.050 348 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 348 Q C 0.157 176.323 176.000 0.277 0.000 0.980 348 Q CA 2.117 58.052 55.803 0.220 0.000 0.840 348 Q CB 0.104 28.942 28.738 0.166 0.000 0.898 348 Q HN 0.737 nan 8.270 nan 0.000 0.424 349 T N -2.189 112.405 114.554 0.067 0.000 2.883 349 T HA 0.237 4.587 4.350 -0.000 0.000 0.301 349 T C -0.217 174.011 174.700 -0.787 0.000 1.158 349 T CA -0.526 61.462 62.100 -0.186 0.000 1.007 349 T CB 0.433 69.279 68.868 -0.037 0.000 1.186 349 T HN 0.235 nan 8.240 nan 0.000 0.499 350 Y N 3.758 123.237 120.300 -1.369 0.000 2.242 350 Y HA 0.248 4.798 4.550 -0.000 0.000 0.291 350 Y C 0.930 176.523 175.900 -0.512 0.000 1.137 350 Y CA 1.006 58.393 58.100 -1.188 0.000 1.181 350 Y CB 0.052 37.944 38.460 -0.947 0.000 0.989 350 Y HN 0.494 nan 8.280 nan 0.000 0.527 351 I N 1.496 121.828 120.570 -0.398 0.000 2.692 351 I HA 0.331 4.500 4.170 -0.000 0.000 0.284 351 I C 0.842 176.805 176.117 -0.255 0.000 1.159 351 I CA 1.042 62.177 61.300 -0.275 0.000 1.423 351 I CB -0.241 37.709 38.000 -0.082 0.000 1.380 351 I HN 0.449 nan 8.210 nan 0.000 0.580 352 G N 5.519 114.119 108.800 -0.334 0.000 2.339 352 G HA2 0.013 3.973 3.960 -0.000 0.000 0.381 352 G HA3 0.013 3.973 3.960 -0.000 0.000 0.381 352 G C -1.427 173.025 174.900 -0.747 0.000 1.400 352 G CA -0.844 43.938 45.100 -0.531 0.000 1.002 352 G HN 0.658 nan 8.290 nan 0.000 0.633 353 Q N -0.357 119.001 119.800 -0.737 0.000 2.316 353 Q HA 0.713 5.053 4.340 -0.000 0.000 0.264 353 Q C -1.444 174.132 176.000 -0.706 0.000 0.987 353 Q CA -0.811 54.674 55.803 -0.530 0.000 0.852 353 Q CB 1.273 29.869 28.738 -0.237 0.000 1.287 353 Q HN 0.526 nan 8.270 nan 0.000 0.448 354 Y N 1.460 121.703 120.300 -0.095 0.000 2.409 354 Y HA 0.329 4.879 4.550 -0.000 0.000 0.343 354 Y C -0.200 175.689 175.900 -0.019 0.000 0.973 354 Y CA -0.968 57.092 58.100 -0.067 0.000 1.064 354 Y CB 1.556 39.898 38.460 -0.197 0.000 1.207 354 Y HN 0.460 nan 8.280 nan 0.000 0.452 355 K N 2.468 122.951 120.400 0.138 0.000 2.368 355 K HA 0.215 4.535 4.320 -0.000 0.000 0.282 355 K C -1.390 175.125 176.600 -0.142 0.000 1.035 355 K CA -0.123 56.165 56.287 0.002 0.000 0.973 355 K CB 0.368 32.857 32.500 -0.019 0.000 0.957 355 K HN 0.638 nan 8.250 nan 0.000 0.474 356 Y N 3.088 123.108 120.300 -0.467 0.000 2.335 356 Y HA 0.363 4.913 4.550 -0.000 0.000 0.323 356 Y C -0.298 175.094 175.900 -0.848 0.000 1.224 356 Y CA -0.118 57.590 58.100 -0.653 0.000 1.241 356 Y CB 0.878 38.444 38.460 -1.490 0.000 1.235 356 Y HN 0.409 nan 8.280 nan 0.000 0.492 357 F N 0.578 120.426 119.950 -0.171 0.000 2.599 357 F HA 0.383 4.910 4.527 -0.000 0.000 0.311 357 F C -0.344 175.446 175.800 -0.017 0.000 1.076 357 F CA -1.448 56.504 58.000 -0.081 0.000 0.937 357 F CB 1.850 40.775 39.000 -0.124 0.000 1.282 357 F HN 0.184 nan 8.300 nan 0.000 0.460 358 K N 2.862 123.369 120.400 0.177 0.000 2.249 358 K HA 0.523 4.843 4.320 -0.000 0.000 0.280 358 K C -1.109 175.412 176.600 -0.133 0.000 1.033 358 K CA -0.314 55.897 56.287 -0.126 0.000 0.946 358 K CB 0.581 33.022 32.500 -0.098 0.000 1.005 358 K HN 0.623 nan 8.250 nan 0.000 0.469 359 L N 3.076 124.151 121.223 -0.246 0.000 2.326 359 L HA 0.198 4.538 4.340 -0.000 0.000 0.278 359 L C 0.336 177.132 176.870 -0.125 0.000 1.092 359 L CA -0.647 54.103 54.840 -0.150 0.000 0.810 359 L CB 1.627 43.607 42.059 -0.131 0.000 1.153 359 L HN 0.692 nan 8.230 nan 0.000 0.439 360 S N 1.635 117.295 115.700 -0.067 0.000 2.573 360 S HA -0.043 4.427 4.470 -0.000 0.000 0.277 360 S C 0.441 175.025 174.600 -0.026 0.000 1.346 360 S CA -0.475 57.702 58.200 -0.038 0.000 1.034 360 S CB 0.202 63.394 63.200 -0.015 0.000 0.879 360 S HN 0.651 nan 8.310 nan 0.000 0.528 361 N N 1.646 120.333 118.700 -0.021 0.000 1.960 361 N HA -0.137 4.603 4.740 -0.000 0.000 0.295 361 N C 0.632 176.136 175.510 -0.011 0.000 1.364 361 N CA 0.335 53.375 53.050 -0.015 0.000 0.887 361 N CB -0.432 38.058 38.487 0.004 0.000 1.226 361 N HN 0.588 nan 8.380 nan 0.000 0.492 362 L N 3.103 124.290 121.223 -0.060 0.000 2.362 362 L HA -0.132 4.208 4.340 -0.000 0.000 0.219 362 L C 1.665 178.544 176.870 0.015 0.000 1.134 362 L CA 0.673 55.453 54.840 -0.099 0.000 0.807 362 L CB -0.128 41.794 42.059 -0.228 0.000 0.927 362 L HN 0.600 nan 8.230 nan 0.000 0.447 363 L N -0.496 120.736 121.223 0.014 0.000 2.599 363 L HA 0.018 4.358 4.340 -0.000 0.000 0.230 363 L C 0.728 177.621 176.870 0.037 0.000 1.141 363 L CA -0.078 54.780 54.840 0.031 0.000 0.877 363 L CB -0.447 41.622 42.059 0.017 0.000 1.009 363 L HN 0.220 nan 8.230 nan 0.000 0.447 364 N N 0.803 119.530 118.700 0.046 0.000 2.462 364 N HA 0.011 4.750 4.740 -0.000 0.000 0.242 364 N C 0.426 175.970 175.510 0.056 0.000 1.010 364 N CA -0.076 53.000 53.050 0.044 0.000 0.939 364 N CB 0.866 39.378 38.487 0.042 0.000 1.127 364 N HN 0.036 nan 8.380 nan 0.000 0.509 365 D N 1.417 121.837 120.400 0.034 0.000 2.351 365 D HA -0.075 4.564 4.640 -0.000 0.000 0.216 365 D C 0.790 177.101 176.300 0.017 0.000 0.968 365 D CA 0.851 54.861 54.000 0.017 0.000 0.899 365 D CB 0.362 41.160 40.800 -0.003 0.000 0.907 365 D HN 0.454 nan 8.370 nan 0.000 0.514 366 S N -0.007 115.710 115.700 0.029 0.000 2.489 366 S HA 0.049 4.519 4.470 -0.000 0.000 0.228 366 S C 1.999 176.632 174.600 0.055 0.000 0.995 366 S CA 0.292 58.510 58.200 0.030 0.000 0.934 366 S CB 0.411 63.626 63.200 0.025 0.000 0.771 366 S HN 0.315 nan 8.310 nan 0.000 0.522 367 I N -1.877 118.745 120.570 0.085 0.000 3.565 367 I HA 0.238 4.408 4.170 -0.000 0.000 0.287 367 I C -0.165 176.088 176.117 0.227 0.000 1.193 367 I CA 0.334 61.728 61.300 0.158 0.000 1.402 367 I CB 0.493 38.592 38.000 0.164 0.000 1.284 367 I HN 0.175 nan 8.210 nan 0.000 0.454 368 Y N 2.914 123.186 120.300 -0.047 0.000 2.362 368 Y HA 0.372 4.922 4.550 -0.000 0.000 0.326 368 Y C -1.042 174.774 175.900 -0.140 0.000 1.083 368 Y CA -1.356 56.615 58.100 -0.214 0.000 1.073 368 Y CB 0.884 39.095 38.460 -0.414 0.000 1.211 368 Y HN 0.145 nan 8.280 nan 0.000 0.433 369 N N 4.321 122.744 118.700 -0.461 0.000 2.577 369 N HA 0.335 5.074 4.740 -0.000 0.000 0.285 369 N C 0.123 175.375 175.510 -0.431 0.000 1.309 369 N CA -0.756 52.108 53.050 -0.311 0.000 0.798 369 N CB 0.743 39.136 38.487 -0.158 0.000 1.463 369 N HN 0.427 nan 8.380 nan 0.000 0.518 370 I N 0.226 120.665 120.570 -0.219 0.000 2.127 370 I HA -0.245 3.925 4.170 -0.000 0.000 0.241 370 I C 2.108 178.140 176.117 -0.141 0.000 1.075 370 I CA 2.119 63.326 61.300 -0.154 0.000 1.334 370 I CB -1.572 36.385 38.000 -0.071 0.000 1.040 370 I HN 0.808 nan 8.210 nan 0.000 0.405 371 S N -0.342 115.283 115.700 -0.124 0.000 2.446 371 S HA -0.021 4.448 4.470 -0.000 0.000 0.225 371 S C 1.488 176.030 174.600 -0.097 0.000 1.016 371 S CA 0.530 58.672 58.200 -0.096 0.000 0.943 371 S CB -0.129 63.023 63.200 -0.080 0.000 0.786 371 S HN 0.570 nan 8.310 nan 0.000 0.508 372 E N 0.521 120.637 120.200 -0.140 0.000 2.572 372 E HA 0.397 4.747 4.350 -0.000 0.000 0.220 372 E C 1.259 177.758 176.600 -0.168 0.000 0.945 372 E CA 0.069 56.406 56.400 -0.104 0.000 1.070 372 E CB 0.785 30.444 29.700 -0.068 0.000 1.090 372 E HN 0.515 nan 8.360 nan 0.000 0.506 373 G N 1.536 110.074 108.800 -0.437 0.000 2.561 373 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.289 373 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.289 373 G C 0.434 175.049 174.900 -0.474 0.000 1.169 373 G CA 0.646 45.263 45.100 -0.805 0.000 0.980 373 G HN 0.253 nan 8.290 nan 0.000 0.550 374 Y N 1.734 122.061 120.300 0.045 0.000 2.519 374 Y HA 0.174 4.724 4.550 -0.000 0.000 0.287 374 Y C 2.193 178.129 175.900 0.061 0.000 1.128 374 Y CA 1.137 59.307 58.100 0.118 0.000 1.282 374 Y CB -0.112 38.440 38.460 0.153 0.000 1.027 374 Y HN 0.384 nan 8.280 nan 0.000 0.551 375 N N 0.999 119.814 118.700 0.191 0.000 3.259 375 N HA 0.171 4.911 4.740 -0.000 0.000 0.308 375 N C -0.816 174.732 175.510 0.064 0.000 1.334 375 N CA -0.110 53.027 53.050 0.144 0.000 1.202 375 N CB -0.228 38.373 38.487 0.190 0.000 1.485 375 N HN 0.161 nan 8.380 nan 0.000 0.549 376 I N 1.386 121.987 120.570 0.051 0.000 2.533 376 I HA -0.077 4.093 4.170 -0.000 0.000 0.284 376 I C 0.783 176.906 176.117 0.010 0.000 1.109 376 I CA -0.187 61.121 61.300 0.014 0.000 1.412 376 I CB 0.145 38.155 38.000 0.017 0.000 1.396 376 I HN 0.443 nan 8.210 nan 0.000 0.543 377 N N 4.460 123.157 118.700 -0.005 0.000 1.194 377 N HA -0.375 4.365 4.740 -0.000 0.000 0.131 377 N C 1.058 176.563 175.510 -0.009 0.000 0.688 377 N CA 1.947 54.991 53.050 -0.010 0.000 0.927 377 N CB -0.879 37.603 38.487 -0.009 0.000 1.224 377 N HN 0.744 nan 8.380 nan 0.000 0.529 378 N N 1.304 119.998 118.700 -0.009 0.000 2.348 378 N HA -0.022 4.718 4.740 -0.000 0.000 0.185 378 N C 1.575 177.081 175.510 -0.008 0.000 1.019 378 N CA 0.935 53.978 53.050 -0.013 0.000 0.880 378 N CB -0.343 38.138 38.487 -0.011 0.000 0.965 378 N HN 0.470 nan 8.380 nan 0.000 0.437 379 L N 0.412 121.641 121.223 0.010 0.000 2.549 379 L HA -0.117 4.223 4.340 -0.000 0.000 0.229 379 L C 2.140 179.029 176.870 0.032 0.000 1.158 379 L CA 0.652 55.510 54.840 0.030 0.000 0.842 379 L CB -0.399 41.695 42.059 0.058 0.000 0.952 379 L HN 0.381 nan 8.230 nan 0.000 0.452 380 K N -0.052 120.348 120.400 0.001 0.000 2.148 380 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 380 K C 0.734 177.243 176.600 -0.153 0.000 1.050 380 K CA 0.469 56.734 56.287 -0.037 0.000 0.942 380 K CB -0.501 31.970 32.500 -0.047 0.000 0.724 380 K HN 0.062 nan 8.250 nan 0.000 0.446 381 V N 4.053 123.898 119.914 -0.114 0.000 2.475 381 V HA -0.085 4.035 4.120 -0.000 0.000 0.292 381 V C -0.089 175.915 176.094 -0.150 0.000 1.003 381 V CA 0.368 62.582 62.300 -0.143 0.000 1.120 381 V CB -0.454 31.323 31.823 -0.078 0.000 0.937 381 V HN 0.606 nan 8.190 nan 0.000 0.476 382 N N 4.222 122.756 118.700 -0.277 0.000 2.708 382 N HA -0.268 4.472 4.740 -0.000 0.000 0.251 382 N C 0.105 175.598 175.510 -0.029 0.000 1.123 382 N CA 1.125 54.060 53.050 -0.191 0.000 0.739 382 N CB -1.327 37.163 38.487 0.005 0.000 1.113 382 N HN 0.763 nan 8.380 nan 0.000 0.561 383 F N -1.622 118.355 119.950 0.045 0.000 3.067 383 F HA -0.281 4.246 4.527 -0.000 0.000 0.279 383 F C 1.642 177.551 175.800 0.181 0.000 0.945 383 F CA 1.126 59.163 58.000 0.061 0.000 0.948 383 F CB -2.095 36.864 39.000 -0.068 0.000 0.898 383 F HN 0.293 nan 8.300 nan 0.000 0.746 384 R N 1.021 121.659 120.500 0.230 0.000 2.152 384 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 384 R C 2.409 178.785 176.300 0.127 0.000 1.117 384 R CA 1.474 57.673 56.100 0.165 0.000 0.981 384 R CB -0.600 29.742 30.300 0.069 0.000 0.870 384 R HN 0.542 nan 8.270 nan 0.000 0.451 385 G N 0.290 109.182 108.800 0.153 0.000 2.469 385 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.220 385 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.220 385 G C 1.127 176.083 174.900 0.094 0.000 1.136 385 G CA 0.618 45.803 45.100 0.142 0.000 0.759 385 G HN 0.443 nan 8.290 nan 0.000 0.562 386 Q N -0.226 119.669 119.800 0.158 0.000 2.392 386 Q HA 0.091 4.431 4.340 -0.000 0.000 0.203 386 Q C 0.583 176.576 176.000 -0.011 0.000 0.917 386 Q CA -0.501 55.324 55.803 0.037 0.000 0.939 386 Q CB 0.233 29.066 28.738 0.157 0.000 1.063 386 Q HN 0.296 nan 8.270 nan 0.000 0.516 387 N N 0.898 119.596 118.700 -0.004 0.000 2.427 387 N HA 0.016 4.755 4.740 -0.000 0.000 0.269 387 N C 0.445 175.731 175.510 -0.373 0.000 1.235 387 N CA 0.141 52.971 53.050 -0.367 0.000 0.934 387 N CB 1.194 39.514 38.487 -0.279 0.000 1.121 387 N HN 0.181 nan 8.380 nan 0.000 0.480 388 A N 4.475 127.010 122.820 -0.475 0.000 2.019 388 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 388 A C 1.713 179.090 177.584 -0.346 0.000 1.164 388 A CA 1.526 53.304 52.037 -0.430 0.000 0.644 388 A CB -0.223 18.483 19.000 -0.491 0.000 0.805 388 A HN 0.846 nan 8.150 nan 0.000 0.449 389 N N -0.817 117.690 118.700 -0.321 0.000 2.402 389 N HA 0.180 4.919 4.740 -0.000 0.000 0.174 389 N C 1.388 176.788 175.510 -0.183 0.000 1.027 389 N CA 0.526 53.435 53.050 -0.234 0.000 0.891 389 N CB 0.001 38.360 38.487 -0.213 0.000 1.016 389 N HN 0.382 nan 8.380 nan 0.000 0.439 390 L N -0.430 120.680 121.223 -0.187 0.000 2.307 390 L HA 0.122 4.462 4.340 -0.000 0.000 0.211 390 L C 0.460 177.265 176.870 -0.108 0.000 1.099 390 L CA 0.568 55.332 54.840 -0.126 0.000 0.816 390 L CB 0.075 42.073 42.059 -0.102 0.000 0.952 390 L HN 0.140 nan 8.230 nan 0.000 0.455 391 N N -0.192 118.426 118.700 -0.138 0.000 2.723 391 N HA 0.142 4.882 4.740 -0.000 0.000 0.290 391 N C -1.754 173.658 175.510 -0.164 0.000 1.882 391 N CA -1.615 51.365 53.050 -0.118 0.000 0.851 391 N CB 0.639 39.073 38.487 -0.087 0.000 1.234 391 N HN -0.124 nan 8.380 nan 0.000 0.491 392 P HA -0.202 nan 4.420 nan 0.000 0.223 392 P C 0.886 178.092 177.300 -0.158 0.000 1.144 392 P CA 0.848 63.837 63.100 -0.185 0.000 0.783 392 P CB 0.189 31.797 31.700 -0.154 0.000 0.771 393 R N 1.217 121.650 120.500 -0.112 0.000 2.193 393 R HA -0.074 4.266 4.340 -0.000 0.000 0.229 393 R C 2.407 178.659 176.300 -0.081 0.000 1.110 393 R CA 1.360 57.414 56.100 -0.076 0.000 0.988 393 R CB -1.491 28.787 30.300 -0.036 0.000 0.871 393 R HN 0.290 nan 8.270 nan 0.000 0.458 394 I N -1.133 119.352 120.570 -0.142 0.000 2.830 394 I HA 0.101 4.271 4.170 -0.000 0.000 0.263 394 I C 0.246 176.251 176.117 -0.187 0.000 1.230 394 I CA 0.409 61.604 61.300 -0.175 0.000 1.480 394 I CB -0.084 37.610 38.000 -0.509 0.000 1.095 394 I HN -0.036 nan 8.210 nan 0.000 0.455 395 I N 1.566 122.013 120.570 -0.206 0.000 2.562 395 I HA 0.407 4.577 4.170 -0.000 0.000 0.301 395 I C -0.227 175.828 176.117 -0.103 0.000 1.003 395 I CA -0.204 60.987 61.300 -0.182 0.000 1.127 395 I CB 1.778 39.587 38.000 -0.320 0.000 1.304 395 I HN 0.018 nan 8.210 nan 0.000 0.446 396 T N 5.751 120.274 114.554 -0.051 0.000 2.876 396 T HA 0.475 4.824 4.350 -0.000 0.000 0.289 396 T C -2.562 172.151 174.700 0.022 0.000 1.014 396 T CA -1.310 60.777 62.100 -0.023 0.000 0.986 396 T CB 2.078 70.929 68.868 -0.028 0.000 1.021 396 T HN 0.261 nan 8.240 nan 0.000 0.458 397 P HA 0.259 nan 4.420 nan 0.000 0.269 397 P C -0.657 176.664 177.300 0.036 0.000 1.209 397 P CA -0.336 62.792 63.100 0.047 0.000 0.776 397 P CB 0.405 32.122 31.700 0.028 0.000 0.876 398 I N 2.081 122.664 120.570 0.022 0.000 2.291 398 I HA 0.086 4.256 4.170 -0.000 0.000 0.290 398 I C 0.377 176.501 176.117 0.011 0.000 1.050 398 I CA -0.377 60.904 61.300 -0.031 0.000 1.245 398 I CB 0.434 38.333 38.000 -0.167 0.000 1.405 398 I HN 0.256 nan 8.210 nan 0.000 0.478 399 T N 5.092 119.674 114.554 0.047 0.000 2.905 399 T HA 0.119 4.469 4.350 -0.000 0.000 0.299 399 T C 1.284 176.023 174.700 0.065 0.000 1.024 399 T CA 1.023 63.156 62.100 0.056 0.000 1.151 399 T CB 0.731 69.639 68.868 0.067 0.000 0.987 399 T HN 1.070 nan 8.240 nan 0.000 0.535 400 G N 2.784 111.613 108.800 0.049 0.000 2.253 400 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.251 400 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.251 400 G C 0.346 175.273 174.900 0.044 0.000 0.998 400 G CA 0.140 45.270 45.100 0.050 0.000 0.621 400 G HN 0.839 nan 8.290 nan 0.000 0.524 401 R N 1.131 121.654 120.500 0.038 0.000 2.484 401 R HA 0.397 4.737 4.340 -0.000 0.000 0.293 401 R C 1.645 177.956 176.300 0.018 0.000 1.023 401 R CA 1.392 57.508 56.100 0.027 0.000 1.037 401 R CB -0.388 29.915 30.300 0.005 0.000 0.951 401 R HN 1.507 nan 8.270 nan 0.000 0.418 402 G N 3.689 112.502 108.800 0.022 0.000 2.162 402 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.260 402 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.260 402 G C 0.754 175.666 174.900 0.020 0.000 0.976 402 G CA 0.375 45.485 45.100 0.017 0.000 0.655 402 G HN 0.625 nan 8.290 nan 0.000 0.533 403 L N 0.298 121.536 121.223 0.026 0.000 2.012 403 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 403 L C 3.217 180.115 176.870 0.046 0.000 1.073 403 L CA 2.261 57.119 54.840 0.031 0.000 0.748 403 L CB -0.726 41.352 42.059 0.032 0.000 0.891 403 L HN 0.507 nan 8.230 nan 0.000 0.431 404 V N -2.034 117.907 119.914 0.045 0.000 2.287 404 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 404 V C 2.491 178.626 176.094 0.069 0.000 1.053 404 V CA 2.163 64.492 62.300 0.049 0.000 1.027 404 V CB -0.909 30.938 31.823 0.039 0.000 0.646 404 V HN 0.455 nan 8.190 nan 0.000 0.447 405 K N 0.466 120.910 120.400 0.074 0.000 2.032 405 K HA -0.254 4.066 4.320 -0.000 0.000 0.209 405 K C 2.244 178.959 176.600 0.191 0.000 1.048 405 K CA 2.031 58.383 56.287 0.109 0.000 0.927 405 K CB -0.160 32.395 32.500 0.091 0.000 0.712 405 K HN 0.397 nan 8.250 nan 0.000 0.441 406 K N 0.717 121.214 120.400 0.163 0.000 2.148 406 K HA 0.010 4.330 4.320 -0.000 0.000 0.204 406 K C 0.754 177.504 176.600 0.249 0.000 1.050 406 K CA 0.845 57.286 56.287 0.257 0.000 0.942 406 K CB 0.071 32.609 32.500 0.062 0.000 0.724 406 K HN 0.218 nan 8.250 nan 0.000 0.446 407 I N 1.610 122.262 120.570 0.137 0.000 2.280 407 I HA 0.087 4.257 4.170 -0.000 0.000 0.287 407 I C -0.121 176.042 176.117 0.076 0.000 1.121 407 I CA 0.455 61.813 61.300 0.095 0.000 1.798 407 I CB -0.207 37.831 38.000 0.063 0.000 1.489 407 I HN 0.080 nan 8.210 nan 0.000 0.805 408 I N 3.054 123.671 120.570 0.078 0.000 2.882 408 I HA 0.111 4.281 4.170 -0.000 0.000 0.316 408 I C -0.806 175.301 176.117 -0.018 0.000 1.500 408 I CA -0.401 60.916 61.300 0.029 0.000 0.808 408 I CB 0.058 38.079 38.000 0.036 0.000 1.803 408 I HN 0.367 nan 8.210 nan 0.000 0.658 409 R N 0.787 121.291 120.500 0.007 0.000 1.331 409 R HA -0.076 4.264 4.340 -0.000 0.000 0.415 409 R C -1.481 174.763 176.300 -0.092 0.000 1.317 409 R CA 0.659 56.738 56.100 -0.035 0.000 1.070 409 R CB -1.435 28.810 30.300 -0.092 0.000 3.226 409 R HN 0.391 nan 8.270 nan 0.000 0.497 410 F N -0.379 119.576 119.950 0.007 0.000 3.569 410 F HA 0.572 5.099 4.527 -0.000 0.000 0.328 410 F C -0.421 175.383 175.800 0.007 0.000 1.077 410 F CA -0.309 57.695 58.000 0.007 0.000 0.832 410 F CB 1.000 40.006 39.000 0.009 0.000 1.588 410 F HN 0.675 nan 8.300 nan 0.000 0.482 411 C N 0.000 119.480 119.300 0.300 0.000 2.653 411 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 411 C CA 0.000 59.100 59.018 0.137 0.000 1.963 411 C CB 0.000 27.804 27.740 0.107 0.000 2.134 411 C HN 0.000 nan 8.230 nan 0.000 0.568