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 3fnu_1_D DATA FIRST_RESID 0 DATA SEQUENCE EFDNVELKDL ANVLSFGEAK LGDNGQKFNF LFHTASSNVW VPSIKcTSES DATA SEQUENCE cESKNHYDSS KSKTYEKDDT PVKLTSKAGT ISGIFSKDLV TIGKLSVXPY DATA SEQUENCE KFIEMTEIVE PFYSESDVDG VFGLGWKDLS IGSIDPYIVE LKTQNKIEQA DATA SEQUENCE VYSIYLPPEN KNKGYLTIGG IEERFFDGPL NYEKLNHDLM WQVDLDXVHF DATA SEQUENCE XGXNXVSSKK ANVILDSATS VITVPTEFFN QFVESASVFK VPFSLYVTTc DATA SEQUENCE GNXTKLPTLE YRSPNKVYTL EPKQYLEPES ALcMLNIVPI DLEXXXKNTF DATA SEQUENCE VLGDPFMRKY FTVYDYDNHT VGFALAKN 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.236 176.600 -0.607 0.000 1.382 0 E CA 0.000 56.063 56.400 -0.562 0.000 0.976 0 E CB 0.000 29.507 29.700 -0.322 0.000 0.812 1 F N 0.730 120.689 119.950 0.015 0.000 2.509 1 F HA 0.486 5.013 4.527 -0.000 0.000 0.334 1 F C -0.053 175.771 175.800 0.040 0.000 1.060 1 F CA -0.831 57.193 58.000 0.040 0.000 0.997 1 F CB 0.810 39.854 39.000 0.073 0.000 1.271 1 F HN 0.251 nan 8.300 nan 0.000 0.488 2 D N 0.969 121.519 120.400 0.250 0.000 2.312 2 D HA 0.210 4.850 4.640 -0.000 0.000 0.252 2 D C -0.679 175.708 176.300 0.145 0.000 1.150 2 D CA -0.002 54.088 54.000 0.149 0.000 0.870 2 D CB 0.294 41.164 40.800 0.116 0.000 1.153 2 D HN 0.277 nan 8.370 nan 0.000 0.457 3 N N 1.271 120.045 118.700 0.124 0.000 2.372 3 N HA 0.363 5.103 4.740 -0.000 0.000 0.291 3 N C -1.184 174.416 175.510 0.149 0.000 1.024 3 N CA -0.586 52.556 53.050 0.154 0.000 0.873 3 N CB 2.354 40.920 38.487 0.132 0.000 1.206 3 N HN 0.159 nan 8.380 nan 0.000 0.486 4 V N 1.682 121.654 119.914 0.095 0.000 2.417 4 V HA 0.266 4.385 4.120 -0.000 0.000 0.291 4 V C 0.027 176.158 176.094 0.062 0.000 1.024 4 V CA -0.666 61.654 62.300 0.032 0.000 0.861 4 V CB 0.955 32.685 31.823 -0.155 0.000 0.985 4 V HN 0.538 nan 8.190 nan 0.000 0.436 5 E N 6.254 126.495 120.200 0.068 0.000 2.360 5 E HA 0.289 4.639 4.350 -0.000 0.000 0.269 5 E C -0.892 175.652 176.600 -0.094 0.000 1.022 5 E CA -0.139 56.195 56.400 -0.111 0.000 0.887 5 E CB 1.200 30.859 29.700 -0.069 0.000 0.990 5 E HN 0.604 nan 8.360 nan 0.000 0.426 6 L N 3.376 124.503 121.223 -0.160 0.000 2.272 6 L HA 0.336 4.675 4.340 -0.000 0.000 0.289 6 L C 0.122 176.999 176.870 0.012 0.000 1.032 6 L CA -0.747 54.076 54.840 -0.028 0.000 0.810 6 L CB 0.965 43.002 42.059 -0.035 0.000 1.205 6 L HN 0.288 nan 8.230 nan 0.000 0.422 7 K N 1.673 122.140 120.400 0.113 0.000 2.098 7 K HA 0.237 4.557 4.320 -0.000 0.000 0.257 7 K C -0.799 175.906 176.600 0.174 0.000 0.999 7 K CA -0.372 55.977 56.287 0.104 0.000 0.924 7 K CB 1.076 33.631 32.500 0.093 0.000 1.028 7 K HN 0.430 nan 8.250 nan 0.000 0.466 8 D N 2.326 122.783 120.400 0.095 0.000 2.177 8 D HA 0.222 4.861 4.640 -0.000 0.000 0.247 8 D C -0.130 176.165 176.300 -0.008 0.000 1.063 8 D CA -0.421 53.642 54.000 0.105 0.000 0.867 8 D CB 0.684 41.519 40.800 0.059 0.000 1.168 8 D HN 0.179 nan 8.370 nan 0.000 0.445 9 L N 2.293 123.484 121.223 -0.052 0.000 3.361 9 L HA 0.460 4.800 4.340 -0.000 0.000 0.187 9 L C 0.961 177.790 176.870 -0.068 0.000 1.335 9 L CA -0.023 54.681 54.840 -0.226 0.000 1.736 9 L CB -1.309 40.305 42.059 -0.742 0.000 1.878 9 L HN 0.563 nan 8.230 nan 0.000 0.899 10 A N 1.015 123.826 122.820 -0.015 0.000 3.135 10 A HA 0.148 4.467 4.320 -0.000 0.000 0.253 10 A C 0.730 178.346 177.584 0.054 0.000 1.638 10 A CA 0.031 52.085 52.037 0.028 0.000 1.295 10 A CB -1.331 17.692 19.000 0.039 0.000 1.106 10 A HN 0.673 nan 8.150 nan 0.000 0.648 11 N N -1.160 117.575 118.700 0.058 0.000 2.713 11 N HA -0.168 4.572 4.740 -0.000 0.000 0.251 11 N C -0.043 175.527 175.510 0.100 0.000 1.117 11 N CA 1.280 54.373 53.050 0.070 0.000 0.770 11 N CB -0.793 37.728 38.487 0.056 0.000 1.137 11 N HN 0.727 nan 8.380 nan 0.000 0.566 12 V N 1.009 121.019 119.914 0.160 0.000 2.384 12 V HA 0.512 4.632 4.120 -0.000 0.000 0.287 12 V C 0.150 176.418 176.094 0.290 0.000 1.020 12 V CA -0.605 61.810 62.300 0.192 0.000 0.850 12 V CB 1.685 33.608 31.823 0.168 0.000 0.987 12 V HN 0.160 nan 8.190 nan 0.000 0.436 13 L N 6.899 128.223 121.223 0.169 0.000 2.701 13 L HA 0.530 4.869 4.340 -0.000 0.000 0.237 13 L C 0.337 177.268 176.870 0.101 0.000 1.204 13 L CA 0.278 55.217 54.840 0.165 0.000 1.109 13 L CB 0.852 42.959 42.059 0.079 0.000 1.409 13 L HN 0.953 nan 8.230 nan 0.000 0.428 14 S N -0.300 115.440 115.700 0.066 0.000 2.701 14 S HA 0.364 4.834 4.470 -0.000 0.000 0.228 14 S C -0.670 173.868 174.600 -0.104 0.000 0.948 14 S CA -0.559 57.624 58.200 -0.029 0.000 1.129 14 S CB -0.485 62.687 63.200 -0.047 0.000 1.352 14 S HN 0.164 nan 8.310 nan 0.000 0.446 15 F N 1.493 121.559 119.950 0.193 0.000 2.427 15 F HA 0.853 5.379 4.527 -0.000 0.000 0.346 15 F C 0.971 176.918 175.800 0.245 0.000 1.120 15 F CA -0.246 57.892 58.000 0.230 0.000 1.033 15 F CB 1.870 40.954 39.000 0.140 0.000 1.126 15 F HN 0.485 nan 8.300 nan 0.000 0.462 16 G N 1.717 110.844 108.800 0.545 0.000 2.682 16 G HA2 0.431 4.391 3.960 -0.000 0.000 0.290 16 G HA3 0.431 4.391 3.960 -0.000 0.000 0.290 16 G C -1.976 173.207 174.900 0.472 0.000 1.425 16 G CA -0.757 44.616 45.100 0.455 0.000 0.807 16 G HN 0.494 nan 8.290 nan 0.000 0.482 17 E N -0.709 119.686 120.200 0.325 0.000 2.313 17 E HA 0.618 4.968 4.350 -0.000 0.000 0.272 17 E C -0.170 176.647 176.600 0.362 0.000 1.038 17 E CA -0.364 56.209 56.400 0.288 0.000 0.863 17 E CB 1.394 31.195 29.700 0.168 0.000 1.060 17 E HN 0.793 nan 8.360 nan 0.000 0.402 18 A N 3.442 126.517 122.820 0.426 0.000 2.612 18 A HA 0.524 4.843 4.320 -0.000 0.000 0.293 18 A C -1.426 176.409 177.584 0.418 0.000 1.075 18 A CA -0.822 51.432 52.037 0.361 0.000 0.680 18 A CB 1.540 20.688 19.000 0.246 0.000 1.279 18 A HN 0.548 nan 8.150 nan 0.000 0.411 19 K N 0.563 121.143 120.400 0.300 0.000 2.259 19 K HA 0.756 5.076 4.320 -0.000 0.000 0.249 19 K C -1.407 175.359 176.600 0.276 0.000 0.942 19 K CA -0.451 56.017 56.287 0.302 0.000 0.816 19 K CB 2.122 34.741 32.500 0.200 0.000 1.155 19 K HN 0.556 nan 8.250 nan 0.000 0.428 20 L N 1.536 122.958 121.223 0.330 0.000 2.365 20 L HA 0.592 4.932 4.340 -0.000 0.000 0.273 20 L C 0.305 177.359 176.870 0.307 0.000 1.000 20 L CA -0.373 54.590 54.840 0.204 0.000 0.819 20 L CB 1.834 43.873 42.059 -0.035 0.000 1.284 20 L HN 0.956 nan 8.230 nan 0.000 0.418 21 G N 2.166 111.141 108.800 0.292 0.000 2.712 21 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.683 21 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.683 21 G C 0.074 175.113 174.900 0.231 0.000 1.320 21 G CA -0.039 45.256 45.100 0.325 0.000 0.847 21 G HN 0.863 nan 8.290 nan 0.000 0.553 22 D N -1.045 119.476 120.400 0.203 0.000 2.355 22 D HA -0.039 4.601 4.640 -0.000 0.000 0.218 22 D C 1.366 177.743 176.300 0.128 0.000 1.004 22 D CA 1.087 55.178 54.000 0.151 0.000 0.880 22 D CB -0.518 40.361 40.800 0.132 0.000 0.911 22 D HN 0.791 nan 8.370 nan 0.000 0.528 23 N N -0.943 117.840 118.700 0.139 0.000 2.236 23 N HA 0.165 4.905 4.740 -0.000 0.000 0.196 23 N C 1.060 176.634 175.510 0.107 0.000 1.114 23 N CA 0.028 53.143 53.050 0.109 0.000 0.859 23 N CB 0.358 38.903 38.487 0.096 0.000 0.982 23 N HN 0.065 nan 8.380 nan 0.000 0.493 24 G N 1.246 110.127 108.800 0.135 0.000 2.359 24 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.298 24 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.298 24 G C -0.672 174.290 174.900 0.104 0.000 1.030 24 G CA -0.163 45.013 45.100 0.127 0.000 1.149 24 G HN 0.537 nan 8.290 nan 0.000 0.512 25 Q N 0.144 120.033 119.800 0.147 0.000 2.286 25 Q HA 0.268 4.608 4.340 -0.000 0.000 0.267 25 Q C 0.700 176.650 176.000 -0.083 0.000 1.028 25 Q CA 0.217 56.041 55.803 0.035 0.000 0.901 25 Q CB 0.919 29.754 28.738 0.163 0.000 1.183 25 Q HN 0.478 nan 8.270 nan 0.000 0.392 26 K N 2.627 122.874 120.400 -0.256 0.000 2.298 26 K HA 0.346 4.666 4.320 -0.000 0.000 0.280 26 K C -0.819 175.429 176.600 -0.587 0.000 1.032 26 K CA 0.197 56.351 56.287 -0.221 0.000 0.958 26 K CB 0.638 33.056 32.500 -0.136 0.000 0.978 26 K HN 0.370 nan 8.250 nan 0.000 0.472 27 F N 1.009 120.930 119.950 -0.049 0.000 2.581 27 F HA 0.234 4.761 4.527 -0.001 0.000 0.311 27 F C -0.003 175.624 175.800 -0.288 0.000 1.113 27 F CA -1.209 56.630 58.000 -0.268 0.000 0.935 27 F CB 1.667 40.352 39.000 -0.526 0.000 1.232 27 F HN 0.351 nan 8.300 nan 0.000 0.445 28 N N 3.040 121.653 118.700 -0.145 0.000 2.414 28 N HA 0.361 5.101 4.740 -0.000 0.000 0.256 28 N C -1.210 174.203 175.510 -0.161 0.000 1.029 28 N CA -0.044 52.970 53.050 -0.060 0.000 0.948 28 N CB 0.545 39.013 38.487 -0.031 0.000 1.102 28 N HN 0.360 nan 8.380 nan 0.000 0.496 29 F N 0.840 120.846 119.950 0.094 0.000 2.492 29 F HA 0.388 4.915 4.527 -0.000 0.000 0.327 29 F C 0.332 176.093 175.800 -0.064 0.000 1.079 29 F CA -1.275 56.680 58.000 -0.074 0.000 0.967 29 F CB 1.415 40.141 39.000 -0.457 0.000 1.169 29 F HN 0.173 nan 8.300 nan 0.000 0.472 30 L N 3.757 125.050 121.223 0.117 0.000 2.261 30 L HA 0.443 4.783 4.340 -0.000 0.000 0.289 30 L C -1.211 175.586 176.870 -0.122 0.000 1.059 30 L CA -0.182 54.551 54.840 -0.179 0.000 0.816 30 L CB -0.516 41.424 42.059 -0.198 0.000 1.191 30 L HN 0.308 nan 8.230 nan 0.000 0.431 31 F N 5.048 124.972 119.950 -0.044 0.000 2.471 31 F HA 0.257 4.784 4.527 -0.000 0.000 0.365 31 F C 0.622 176.454 175.800 0.053 0.000 1.095 31 F CA 0.162 58.161 58.000 -0.001 0.000 1.174 31 F CB 0.064 38.987 39.000 -0.130 0.000 1.105 31 F HN 0.509 nan 8.300 nan 0.000 0.535 32 H N 2.418 121.564 119.070 0.126 0.000 2.646 32 H HA 0.170 4.726 4.556 -0.000 0.000 0.328 32 H C 0.551 175.961 175.328 0.136 0.000 0.998 32 H CA -0.423 55.683 56.048 0.096 0.000 1.225 32 H CB 1.540 31.360 29.762 0.097 0.000 1.457 32 H HN 0.753 nan 8.280 nan 0.000 0.505 33 T N 0.944 115.496 114.554 -0.003 0.000 3.148 33 T HA 0.129 4.479 4.350 -0.000 0.000 0.253 33 T C 1.194 175.929 174.700 0.059 0.000 1.134 33 T CA 0.407 62.541 62.100 0.056 0.000 1.051 33 T CB 0.264 69.112 68.868 -0.033 0.000 0.959 33 T HN 0.444 nan 8.240 nan 0.000 0.525 34 A N 1.118 123.674 122.820 -0.441 0.000 2.631 34 A HA 0.681 5.001 4.320 -0.000 0.000 0.294 34 A C 0.635 178.009 177.584 -0.350 0.000 1.156 34 A CA -0.344 51.479 52.037 -0.357 0.000 0.963 34 A CB 0.108 18.924 19.000 -0.308 0.000 1.202 34 A HN 0.580 nan 8.150 nan 0.000 0.523 35 S N -1.801 113.792 115.700 -0.178 0.000 2.550 35 S HA 0.589 5.059 4.470 -0.000 0.000 0.270 35 S C -0.337 174.386 174.600 0.205 0.000 1.145 35 S CA -0.144 58.143 58.200 0.146 0.000 0.852 35 S CB 1.453 64.894 63.200 0.402 0.000 1.119 35 S HN 0.242 nan 8.310 nan 0.000 0.465 36 S N 1.121 116.954 115.700 0.222 0.000 2.751 36 S HA 0.421 4.891 4.470 -0.000 0.000 0.247 36 S C -0.627 174.061 174.600 0.146 0.000 1.103 36 S CA -0.609 57.703 58.200 0.188 0.000 1.090 36 S CB -0.746 62.557 63.200 0.173 0.000 0.928 36 S HN 0.719 nan 8.310 nan 0.000 0.502 37 N N 0.562 119.365 118.700 0.172 0.000 2.225 37 N HA 0.496 5.236 4.740 -0.000 0.000 0.298 37 N C -1.372 174.072 175.510 -0.109 0.000 1.076 37 N CA -0.599 52.426 53.050 -0.041 0.000 0.792 37 N CB 2.385 40.715 38.487 -0.261 0.000 1.498 37 N HN 0.099 nan 8.380 nan 0.000 0.474 38 V N 2.054 121.769 119.914 -0.333 0.000 2.407 38 V HA 0.603 4.723 4.120 -0.000 0.000 0.278 38 V C -1.438 174.476 176.094 -0.300 0.000 1.037 38 V CA -0.223 61.842 62.300 -0.391 0.000 0.900 38 V CB -0.009 31.295 31.823 -0.865 0.000 0.983 38 V HN 0.625 nan 8.190 nan 0.000 0.459 39 W N 3.876 125.152 121.300 -0.041 0.000 2.689 39 W HA 0.804 5.464 4.660 -0.001 0.000 0.340 39 W C -0.547 175.976 176.519 0.007 0.000 1.060 39 W CA -0.762 56.584 57.345 0.001 0.000 1.218 39 W CB 1.945 31.406 29.460 0.001 0.000 1.410 39 W HN 0.474 nan 8.180 nan 0.000 0.528 40 V N 2.939 122.944 119.914 0.152 0.000 2.969 40 V HA 0.419 4.539 4.120 -0.000 0.000 0.304 40 V C -2.436 173.706 176.094 0.080 0.000 1.192 40 V CA -2.443 59.811 62.300 -0.076 0.000 0.962 40 V CB 2.963 34.473 31.823 -0.523 0.000 1.045 40 V HN 0.247 nan 8.190 nan 0.000 0.428 41 P HA 0.183 nan 4.420 nan 0.000 0.271 41 P C -0.343 177.158 177.300 0.335 0.000 1.233 41 P CA 0.395 63.640 63.100 0.242 0.000 0.764 41 P CB 0.788 32.639 31.700 0.253 0.000 0.825 42 S N 2.935 118.803 115.700 0.281 0.000 2.593 42 S HA 0.104 4.574 4.470 -0.000 0.000 0.269 42 S C 1.314 176.030 174.600 0.192 0.000 1.334 42 S CA -0.407 57.949 58.200 0.259 0.000 1.015 42 S CB 0.003 63.306 63.200 0.171 0.000 0.912 42 S HN 0.364 nan 8.310 nan 0.000 0.541 43 I N 2.482 123.101 120.570 0.082 0.000 2.830 43 I HA 0.107 4.277 4.170 -0.000 0.000 0.263 43 I C 1.572 177.612 176.117 -0.128 0.000 1.230 43 I CA 1.406 62.647 61.300 -0.099 0.000 1.480 43 I CB -0.164 37.783 38.000 -0.088 0.000 1.095 43 I HN 0.592 nan 8.210 nan 0.000 0.455 44 K N -0.284 120.089 120.400 -0.044 0.000 2.487 44 K HA 0.083 4.403 4.320 -0.000 0.000 0.192 44 K C 0.640 177.228 176.600 -0.020 0.000 1.027 44 K CA 0.075 56.341 56.287 -0.034 0.000 1.054 44 K CB -0.640 31.855 32.500 -0.008 0.000 0.824 44 K HN 0.326 nan 8.250 nan 0.000 0.510 45 c N 2.423 121.018 118.600 -0.008 0.000 2.624 45 c HA 0.085 4.654 4.570 -0.000 0.000 0.397 45 c C 1.523 175.611 174.090 -0.003 0.000 1.331 45 c CA -0.066 56.278 56.329 0.026 0.000 1.716 45 c CB -0.910 41.662 42.510 0.104 0.000 2.452 45 c HN 0.650 nan 8.230 nan 0.000 0.586 46 T N 2.044 116.601 114.554 0.005 0.000 3.134 46 T HA 0.183 4.533 4.350 -0.000 0.000 0.260 46 T C 0.565 175.273 174.700 0.014 0.000 1.027 46 T CA -0.158 61.941 62.100 -0.001 0.000 0.913 46 T CB -0.093 68.771 68.868 -0.007 0.000 1.046 46 T HN 0.567 nan 8.240 nan 0.000 0.553 47 S N 1.623 117.340 115.700 0.027 0.000 2.584 47 S HA 0.230 4.700 4.470 -0.000 0.000 0.273 47 S C 1.183 175.810 174.600 0.044 0.000 1.311 47 S CA -0.629 57.588 58.200 0.028 0.000 1.034 47 S CB 1.620 64.833 63.200 0.021 0.000 0.939 47 S HN 0.524 nan 8.310 nan 0.000 0.513 48 E N 1.644 121.864 120.200 0.033 0.000 2.204 48 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 48 E C 1.410 178.043 176.600 0.055 0.000 0.989 48 E CA 0.787 57.209 56.400 0.037 0.000 0.824 48 E CB 0.056 29.770 29.700 0.023 0.000 0.756 48 E HN 0.564 nan 8.360 nan 0.000 0.477 49 S N -0.444 115.298 115.700 0.070 0.000 2.428 49 S HA -0.107 4.363 4.470 -0.000 0.000 0.230 49 S C 1.803 176.513 174.600 0.182 0.000 1.014 49 S CA 0.593 58.868 58.200 0.124 0.000 0.957 49 S CB -0.019 63.255 63.200 0.123 0.000 0.784 49 S HN 0.443 nan 8.310 nan 0.000 0.499 50 c N 1.459 120.160 118.600 0.169 0.000 2.481 50 c HA 0.089 4.659 4.570 -0.000 0.000 0.275 50 c C 2.410 176.613 174.090 0.187 0.000 1.419 50 c CA -0.195 56.264 56.329 0.215 0.000 1.773 50 c CB -1.172 41.499 42.510 0.269 0.000 1.862 50 c HN 0.622 nan 8.230 nan 0.000 0.530 51 E N 1.581 121.858 120.200 0.129 0.000 2.068 51 E HA -0.223 4.127 4.350 -0.000 0.000 0.207 51 E C 1.606 178.252 176.600 0.076 0.000 1.032 51 E CA 2.004 58.470 56.400 0.109 0.000 0.839 51 E CB 0.030 29.763 29.700 0.055 0.000 0.758 51 E HN 0.725 nan 8.360 nan 0.000 0.457 52 S N -0.117 115.578 115.700 -0.008 0.000 2.526 52 S HA 0.233 4.703 4.470 -0.000 0.000 0.247 52 S C -0.165 174.346 174.600 -0.149 0.000 1.076 52 S CA -0.595 57.566 58.200 -0.064 0.000 1.105 52 S CB 0.325 63.485 63.200 -0.068 0.000 0.793 52 S HN -0.032 nan 8.310 nan 0.000 0.458 53 K N 1.533 121.803 120.400 -0.216 0.000 2.258 53 K HA 0.424 4.744 4.320 -0.000 0.000 0.236 53 K C -0.508 175.794 176.600 -0.496 0.000 1.008 53 K CA -0.804 55.300 56.287 -0.305 0.000 0.869 53 K CB 0.539 32.906 32.500 -0.223 0.000 1.171 53 K HN 0.163 nan 8.250 nan 0.000 0.447 54 N N 1.692 120.181 118.700 -0.350 0.000 2.497 54 N HA 0.102 4.842 4.740 -0.000 0.000 0.271 54 N C -0.522 174.894 175.510 -0.157 0.000 1.142 54 N CA 0.102 52.939 53.050 -0.355 0.000 0.965 54 N CB 0.392 38.586 38.487 -0.488 0.000 1.077 54 N HN 0.361 nan 8.380 nan 0.000 0.462 55 H N 0.328 119.471 119.070 0.122 0.000 2.533 55 H HA 0.219 4.775 4.556 -0.000 0.000 0.343 55 H C -0.844 174.746 175.328 0.436 0.000 1.160 55 H CA -0.671 55.536 56.048 0.265 0.000 1.218 55 H CB 1.315 31.148 29.762 0.119 0.000 1.566 55 H HN 0.474 nan 8.280 nan 0.000 0.522 56 Y N 1.842 122.428 120.300 0.477 0.000 2.342 56 Y HA 0.194 4.744 4.550 -0.000 0.000 0.338 56 Y C -0.891 175.130 175.900 0.201 0.000 0.965 56 Y CA -1.138 57.193 58.100 0.385 0.000 1.159 56 Y CB 0.744 39.364 38.460 0.265 0.000 1.157 56 Y HN 0.604 nan 8.280 nan 0.000 0.486 57 D N 3.554 123.693 120.400 -0.436 0.000 2.443 57 D HA 0.131 4.771 4.640 -0.000 0.000 0.221 57 D C 0.745 176.554 176.300 -0.819 0.000 1.097 57 D CA 0.004 53.715 54.000 -0.481 0.000 0.865 57 D CB 1.110 41.784 40.800 -0.210 0.000 1.034 57 D HN 0.642 nan 8.370 nan 0.000 0.511 58 S N 1.368 116.505 115.700 -0.937 0.000 2.500 58 S HA -0.190 4.280 4.470 -0.000 0.000 0.239 58 S C 1.706 175.918 174.600 -0.648 0.000 0.989 58 S CA 1.007 58.612 58.200 -0.992 0.000 0.951 58 S CB -0.276 62.198 63.200 -1.211 0.000 0.759 58 S HN 0.404 nan 8.310 nan 0.000 0.523 59 S N 1.445 116.913 115.700 -0.386 0.000 2.478 59 S HA 0.186 4.656 4.470 -0.000 0.000 0.222 59 S C 1.259 175.801 174.600 -0.097 0.000 1.008 59 S CA -0.258 57.829 58.200 -0.189 0.000 0.928 59 S CB -0.306 62.812 63.200 -0.137 0.000 0.781 59 S HN 0.497 nan 8.310 nan 0.000 0.518 60 K N 1.623 121.958 120.400 -0.108 0.000 2.500 60 K HA 0.296 4.616 4.320 -0.000 0.000 0.206 60 K C -0.105 176.510 176.600 0.026 0.000 1.034 60 K CA -0.038 56.230 56.287 -0.032 0.000 1.179 60 K CB 0.428 32.908 32.500 -0.032 0.000 0.884 60 K HN 0.274 nan 8.250 nan 0.000 0.493 61 S N 0.507 116.239 115.700 0.053 0.000 2.647 61 S HA 0.274 4.744 4.470 -0.000 0.000 0.300 61 S C 0.333 175.038 174.600 0.174 0.000 1.129 61 S CA -0.667 57.621 58.200 0.147 0.000 1.029 61 S CB 1.293 64.645 63.200 0.253 0.000 1.007 61 S HN -0.001 nan 8.310 nan 0.000 0.484 62 K N 1.793 122.281 120.400 0.146 0.000 2.211 62 K HA 0.010 4.330 4.320 -0.000 0.000 0.203 62 K C 1.630 178.322 176.600 0.153 0.000 1.050 62 K CA 1.645 58.012 56.287 0.133 0.000 0.945 62 K CB -0.068 32.490 32.500 0.097 0.000 0.732 62 K HN 0.742 nan 8.250 nan 0.000 0.451 63 T N -2.076 112.588 114.554 0.183 0.000 3.206 63 T HA 0.086 4.436 4.350 -0.000 0.000 0.253 63 T C 0.062 174.894 174.700 0.220 0.000 1.042 63 T CA -0.609 61.593 62.100 0.170 0.000 0.931 63 T CB -0.542 68.419 68.868 0.155 0.000 1.029 63 T HN 0.075 nan 8.240 nan 0.000 0.564 64 Y N 2.506 122.895 120.300 0.148 0.000 2.425 64 Y HA 0.411 4.961 4.550 -0.000 0.000 0.331 64 Y C -0.102 175.856 175.900 0.097 0.000 1.157 64 Y CA -0.901 57.299 58.100 0.167 0.000 1.372 64 Y CB 0.535 39.105 38.460 0.184 0.000 1.253 64 Y HN 0.205 nan 8.280 nan 0.000 0.536 65 E N 5.850 125.631 120.200 -0.698 0.000 2.224 65 E HA 0.183 4.532 4.350 -0.000 0.000 0.265 65 E C -1.226 174.815 176.600 -0.931 0.000 0.878 65 E CA -1.195 54.805 56.400 -0.667 0.000 0.759 65 E CB 1.817 31.341 29.700 -0.292 0.000 1.164 65 E HN 0.576 nan 8.360 nan 0.000 0.414 66 K N 2.599 122.583 120.400 -0.692 0.000 2.382 66 K HA -0.032 4.288 4.320 -0.000 0.000 0.275 66 K C -0.219 176.256 176.600 -0.208 0.000 1.009 66 K CA 0.476 56.549 56.287 -0.356 0.000 0.970 66 K CB 0.686 33.115 32.500 -0.117 0.000 0.934 66 K HN 0.511 nan 8.250 nan 0.000 0.479 67 D N 1.690 122.024 120.400 -0.110 0.000 2.971 67 D HA -0.001 4.639 4.640 -0.000 0.000 0.221 67 D C -0.387 175.905 176.300 -0.014 0.000 1.406 67 D CA 0.406 54.355 54.000 -0.084 0.000 1.328 67 D CB 0.337 41.071 40.800 -0.109 0.000 1.369 67 D HN 0.732 nan 8.370 nan 0.000 0.364 68 D N 0.181 120.606 120.400 0.041 0.000 3.077 68 D HA -0.121 4.519 4.640 -0.000 0.000 0.212 68 D C -0.593 175.749 176.300 0.071 0.000 1.125 68 D CA 0.973 55.008 54.000 0.059 0.000 0.970 68 D CB -1.898 38.929 40.800 0.045 0.000 1.110 68 D HN 0.188 nan 8.370 nan 0.000 0.419 69 T N 2.447 117.070 114.554 0.115 0.000 2.793 69 T HA 0.300 4.649 4.350 -0.000 0.000 0.289 69 T C -2.132 172.676 174.700 0.180 0.000 0.956 69 T CA -0.603 61.588 62.100 0.150 0.000 1.177 69 T CB 1.084 70.043 68.868 0.152 0.000 0.897 69 T HN 0.053 nan 8.240 nan 0.000 0.533 70 P HA 0.302 nan 4.420 nan 0.000 0.281 70 P C -0.647 176.671 177.300 0.031 0.000 1.252 70 P CA -0.441 62.681 63.100 0.036 0.000 0.778 70 P CB 0.795 32.512 31.700 0.029 0.000 0.895 71 V N 0.528 120.418 119.914 -0.040 0.000 2.680 71 V HA 0.699 4.819 4.120 -0.000 0.000 0.309 71 V C -0.333 175.769 176.094 0.014 0.000 1.052 71 V CA -0.884 61.397 62.300 -0.032 0.000 0.908 71 V CB 2.416 34.132 31.823 -0.179 0.000 1.001 71 V HN 0.515 nan 8.190 nan 0.000 0.431 72 K N 4.092 124.522 120.400 0.051 0.000 2.716 72 K HA 0.440 4.759 4.320 -0.000 0.000 0.249 72 K C -1.921 174.722 176.600 0.073 0.000 1.004 72 K CA -0.550 55.772 56.287 0.058 0.000 0.968 72 K CB 2.029 34.550 32.500 0.034 0.000 1.214 72 K HN 0.941 nan 8.250 nan 0.000 0.476 73 L N 5.037 126.317 121.223 0.096 0.000 2.257 73 L HA 0.428 4.768 4.340 -0.000 0.000 0.290 73 L C -0.492 176.387 176.870 0.015 0.000 1.044 73 L CA -0.046 54.840 54.840 0.076 0.000 0.810 73 L CB 1.173 43.294 42.059 0.105 0.000 1.193 73 L HN 0.743 nan 8.230 nan 0.000 0.425 74 T N 1.253 115.814 114.554 0.012 0.000 2.823 74 T HA 0.673 5.023 4.350 -0.000 0.000 0.279 74 T C -0.139 174.556 174.700 -0.008 0.000 0.998 74 T CA -0.468 61.628 62.100 -0.005 0.000 0.994 74 T CB 1.884 70.752 68.868 -0.000 0.000 0.960 74 T HN 0.679 nan 8.240 nan 0.000 0.448 75 S N 1.864 117.552 115.700 -0.019 0.000 2.851 75 S HA 0.509 4.979 4.470 -0.000 0.000 0.313 75 S C 0.710 175.300 174.600 -0.016 0.000 1.163 75 S CA -1.056 57.135 58.200 -0.016 0.000 0.850 75 S CB 1.541 64.729 63.200 -0.021 0.000 1.245 75 S HN 0.683 nan 8.310 nan 0.000 0.558 76 K N 0.204 120.596 120.400 -0.012 0.000 2.062 76 K HA 0.090 4.409 4.320 -0.000 0.000 0.205 76 K C 2.429 179.022 176.600 -0.012 0.000 1.051 76 K CA 1.163 57.443 56.287 -0.010 0.000 0.941 76 K CB -0.748 31.747 32.500 -0.008 0.000 0.719 76 K HN 0.630 nan 8.250 nan 0.000 0.440 77 A N 1.503 124.315 122.820 -0.013 0.000 1.884 77 A HA -0.103 4.216 4.320 -0.000 0.000 0.219 77 A C 1.208 178.781 177.584 -0.018 0.000 1.197 77 A CA 2.075 54.106 52.037 -0.010 0.000 0.637 77 A CB -0.599 18.396 19.000 -0.009 0.000 0.827 77 A HN 0.468 nan 8.150 nan 0.000 0.450 78 G N -4.059 104.720 108.800 -0.035 0.000 2.495 78 G HA2 0.472 4.431 3.960 -0.000 0.000 0.294 78 G HA3 0.472 4.431 3.960 -0.000 0.000 0.294 78 G C -0.892 173.972 174.900 -0.060 0.000 1.397 78 G CA 0.390 45.461 45.100 -0.049 0.000 0.790 78 G HN 0.504 nan 8.290 nan 0.000 0.486 79 T N -0.708 113.809 114.554 -0.063 0.000 2.885 79 T HA 0.729 5.079 4.350 -0.000 0.000 0.285 79 T C -0.987 173.666 174.700 -0.080 0.000 1.019 79 T CA -0.587 61.479 62.100 -0.057 0.000 1.010 79 T CB 1.076 69.925 68.868 -0.031 0.000 1.022 79 T HN 1.072 nan 8.240 nan 0.000 0.466 80 I N 3.414 123.946 120.570 -0.064 0.000 2.586 80 I HA 0.585 4.754 4.170 -0.000 0.000 0.288 80 I C -1.101 175.032 176.117 0.027 0.000 1.147 80 I CA -0.328 60.938 61.300 -0.058 0.000 1.047 80 I CB 1.672 39.577 38.000 -0.158 0.000 1.244 80 I HN 0.753 nan 8.210 nan 0.000 0.429 81 S N 4.914 120.635 115.700 0.034 0.000 2.526 81 S HA 1.025 5.495 4.470 -0.000 0.000 0.293 81 S C -0.426 174.202 174.600 0.046 0.000 1.092 81 S CA -0.343 57.885 58.200 0.046 0.000 0.980 81 S CB 2.000 65.214 63.200 0.023 0.000 1.048 81 S HN 1.068 nan 8.310 nan 0.000 0.483 82 G N 0.803 109.615 108.800 0.020 0.000 2.619 82 G HA2 0.664 4.623 3.960 -0.000 0.000 0.305 82 G HA3 0.664 4.623 3.960 -0.000 0.000 0.305 82 G C -1.444 173.407 174.900 -0.081 0.000 1.330 82 G CA -0.668 44.425 45.100 -0.012 0.000 0.789 82 G HN 1.326 nan 8.290 nan 0.000 0.487 83 I N -2.715 117.799 120.570 -0.095 0.000 2.689 83 I HA 0.742 4.912 4.170 -0.000 0.000 0.299 83 I C -0.988 175.018 176.117 -0.186 0.000 1.059 83 I CA -1.150 60.091 61.300 -0.098 0.000 1.055 83 I CB 2.156 40.158 38.000 0.003 0.000 1.243 83 I HN 0.258 nan 8.210 nan 0.000 0.425 84 F N 2.421 122.292 119.950 -0.131 0.000 2.506 84 F HA 0.444 4.971 4.527 -0.000 0.000 0.351 84 F C 0.693 176.337 175.800 -0.260 0.000 1.136 84 F CA 0.801 58.659 58.000 -0.237 0.000 1.298 84 F CB 1.138 39.993 39.000 -0.240 0.000 1.145 84 F HN 0.514 nan 8.300 nan 0.000 0.593 85 S N 2.056 117.588 115.700 -0.280 0.000 2.543 85 S HA 0.332 4.802 4.470 -0.000 0.000 0.271 85 S C -1.102 173.044 174.600 -0.757 0.000 1.148 85 S CA -1.117 56.852 58.200 -0.386 0.000 0.914 85 S CB 1.926 65.024 63.200 -0.169 0.000 1.096 85 S HN 0.486 nan 8.310 nan 0.000 0.471 86 K N 1.936 122.103 120.400 -0.388 0.000 2.265 86 K HA 0.578 4.898 4.320 -0.000 0.000 0.267 86 K C -1.413 175.192 176.600 0.008 0.000 0.994 86 K CA -0.328 55.816 56.287 -0.238 0.000 0.860 86 K CB 0.796 33.181 32.500 -0.191 0.000 1.099 86 K HN 0.633 nan 8.250 nan 0.000 0.448 87 D N 2.706 123.255 120.400 0.248 0.000 2.677 87 D HA 0.232 4.871 4.640 -0.000 0.000 0.298 87 D C -1.554 174.955 176.300 0.347 0.000 1.250 87 D CA -0.616 53.612 54.000 0.380 0.000 0.888 87 D CB 1.130 42.282 40.800 0.586 0.000 1.397 87 D HN 0.285 nan 8.370 nan 0.000 0.461 88 L N 1.294 122.692 121.223 0.292 0.000 2.361 88 L HA 0.329 4.669 4.340 -0.000 0.000 0.278 88 L C -0.557 176.454 176.870 0.236 0.000 1.113 88 L CA 0.018 55.004 54.840 0.243 0.000 0.849 88 L CB 0.818 42.998 42.059 0.201 0.000 1.155 88 L HN 0.145 nan 8.230 nan 0.000 0.452 89 V N 3.842 123.912 119.914 0.260 0.000 2.384 89 V HA 0.514 4.634 4.120 -0.000 0.000 0.287 89 V C -0.010 176.239 176.094 0.259 0.000 1.020 89 V CA -0.583 61.846 62.300 0.216 0.000 0.850 89 V CB 1.650 33.588 31.823 0.191 0.000 0.987 89 V HN 0.794 nan 8.190 nan 0.000 0.436 90 T N 6.457 121.122 114.554 0.186 0.000 2.792 90 T HA 0.719 5.068 4.350 -0.000 0.000 0.280 90 T C -0.410 174.370 174.700 0.135 0.000 0.990 90 T CA -0.174 62.034 62.100 0.180 0.000 0.960 90 T CB 1.112 70.074 68.868 0.157 0.000 0.939 90 T HN 0.433 nan 8.240 nan 0.000 0.439 91 I N 2.854 123.506 120.570 0.137 0.000 2.476 91 I HA 0.513 4.683 4.170 -0.000 0.000 0.281 91 I C 1.045 177.214 176.117 0.087 0.000 1.040 91 I CA -0.491 60.856 61.300 0.079 0.000 1.094 91 I CB 1.156 39.161 38.000 0.009 0.000 1.219 91 I HN 0.908 nan 8.210 nan 0.000 0.450 92 G N 5.761 114.610 108.800 0.082 0.000 2.591 92 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.298 92 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.298 92 G C 0.720 175.667 174.900 0.078 0.000 1.195 92 G CA 0.556 45.703 45.100 0.078 0.000 0.989 92 G HN 0.593 nan 8.290 nan 0.000 0.551 93 K N 0.286 120.728 120.400 0.071 0.000 2.439 93 K HA 0.279 4.598 4.320 -0.000 0.000 0.197 93 K C 0.917 177.559 176.600 0.071 0.000 1.041 93 K CA 0.374 56.700 56.287 0.065 0.000 0.970 93 K CB -0.149 32.383 32.500 0.054 0.000 0.773 93 K HN 0.379 nan 8.250 nan 0.000 0.479 94 L N 0.476 121.750 121.223 0.085 0.000 2.264 94 L HA 0.294 4.634 4.340 -0.000 0.000 0.289 94 L C -0.277 176.666 176.870 0.123 0.000 1.044 94 L CA -0.411 54.479 54.840 0.084 0.000 0.807 94 L CB 1.735 43.842 42.059 0.080 0.000 1.192 94 L HN -0.190 nan 8.230 nan 0.000 0.425 95 S N 2.080 117.836 115.700 0.093 0.000 2.575 95 S HA 0.787 5.257 4.470 -0.000 0.000 0.278 95 S C -0.971 173.677 174.600 0.080 0.000 1.139 95 S CA -0.467 57.807 58.200 0.123 0.000 0.954 95 S CB 2.442 65.712 63.200 0.117 0.000 1.054 95 S HN 0.382 nan 8.310 nan 0.000 0.483 99 Y N 0.331 120.706 120.300 0.126 0.000 2.581 99 Y HA 0.513 5.063 4.550 -0.000 0.000 0.337 99 Y C -0.710 175.244 175.900 0.090 0.000 1.108 99 Y CA -1.031 57.143 58.100 0.123 0.000 1.033 99 Y CB 2.448 41.043 38.460 0.226 0.000 1.318 99 Y HN 0.227 nan 8.280 nan 0.000 0.459 100 K N 4.540 124.649 120.400 -0.483 0.000 2.227 100 K HA 0.528 4.848 4.320 -0.000 0.000 0.280 100 K C -1.341 175.090 176.600 -0.281 0.000 1.041 100 K CA -0.246 55.794 56.287 -0.411 0.000 0.905 100 K CB 0.508 32.723 32.500 -0.475 0.000 1.068 100 K HN 0.482 nan 8.250 nan 0.000 0.470 101 F N 1.546 121.428 119.950 -0.113 0.000 2.824 101 F HA 0.602 5.128 4.527 -0.001 0.000 0.330 101 F C -1.012 174.624 175.800 -0.273 0.000 1.175 101 F CA -1.399 56.475 58.000 -0.209 0.000 0.974 101 F CB 0.681 39.536 39.000 -0.243 0.000 1.430 101 F HN 0.131 nan 8.300 nan 0.000 0.507 102 I N 1.322 121.810 120.570 -0.137 0.000 2.382 102 I HA 0.260 4.429 4.170 -0.000 0.000 0.285 102 I C -0.661 175.475 176.117 0.032 0.000 1.007 102 I CA -0.462 60.611 61.300 -0.378 0.000 1.142 102 I CB 1.535 39.019 38.000 -0.859 0.000 1.289 102 I HN 0.567 nan 8.210 nan 0.000 0.453 103 E N 6.806 127.048 120.200 0.070 0.000 2.344 103 E HA 0.258 4.608 4.350 -0.000 0.000 0.270 103 E C -0.618 176.048 176.600 0.110 0.000 1.021 103 E CA -0.126 56.386 56.400 0.188 0.000 0.887 103 E CB 0.968 30.806 29.700 0.230 0.000 0.997 103 E HN 0.455 nan 8.360 nan 0.000 0.429 104 M N 2.859 122.550 119.600 0.152 0.000 2.077 104 M HA 0.104 4.583 4.480 -0.000 0.000 0.348 104 M C 0.868 177.228 176.300 0.101 0.000 1.252 104 M CA -0.177 55.202 55.300 0.131 0.000 1.096 104 M CB 1.174 33.862 32.600 0.147 0.000 1.568 104 M HN 0.506 nan 8.290 nan 0.000 0.456 105 T N 0.690 115.284 114.554 0.066 0.000 2.809 105 T HA -0.013 4.336 4.350 -0.000 0.000 0.260 105 T C 0.466 175.189 174.700 0.037 0.000 1.039 105 T CA 1.002 63.130 62.100 0.047 0.000 1.141 105 T CB 0.158 69.044 68.868 0.029 0.000 0.869 105 T HN 0.644 nan 8.240 nan 0.000 0.437 106 E N -0.089 120.128 120.200 0.027 0.000 2.290 106 E HA 0.541 4.891 4.350 -0.000 0.000 0.274 106 E C -1.948 174.643 176.600 -0.016 0.000 0.889 106 E CA -0.528 55.878 56.400 0.009 0.000 0.760 106 E CB 2.007 31.710 29.700 0.005 0.000 1.206 106 E HN 0.229 nan 8.360 nan 0.000 0.419 107 I N 4.711 125.259 120.570 -0.037 0.000 2.503 107 I HA 0.313 4.483 4.170 -0.000 0.000 0.282 107 I C -1.869 174.190 176.117 -0.096 0.000 1.059 107 I CA -0.641 60.596 61.300 -0.105 0.000 1.081 107 I CB 1.352 39.233 38.000 -0.198 0.000 1.210 107 I HN 0.279 nan 8.210 nan 0.000 0.450 108 V N 6.799 126.660 119.914 -0.089 0.000 2.305 108 V HA 0.694 4.814 4.120 -0.000 0.000 0.275 108 V C -0.597 175.454 176.094 -0.072 0.000 1.020 108 V CA -0.180 62.084 62.300 -0.061 0.000 0.811 108 V CB 1.010 32.812 31.823 -0.035 0.000 1.031 108 V HN 0.824 nan 8.190 nan 0.000 0.439 109 E N 4.056 124.311 120.200 0.091 0.000 2.375 109 E HA 0.243 4.593 4.350 -0.000 0.000 0.280 109 E C -2.488 174.180 176.600 0.113 0.000 1.219 109 E CA -0.555 55.904 56.400 0.098 0.000 0.973 109 E CB 0.449 30.182 29.700 0.055 0.000 1.166 109 E HN 0.403 nan 8.360 nan 0.000 0.416 110 P HA 0.258 nan 4.420 nan 0.000 0.257 110 P C 0.848 178.233 177.300 0.143 0.000 1.325 110 P CA -0.195 62.962 63.100 0.096 0.000 0.850 110 P CB -0.091 31.648 31.700 0.064 0.000 1.324 111 F N 0.096 120.072 119.950 0.043 0.000 2.015 111 F HA -0.366 4.161 4.527 -0.000 0.000 0.297 111 F C 2.224 178.062 175.800 0.063 0.000 1.141 111 F CA 1.308 59.338 58.000 0.050 0.000 1.192 111 F CB -0.476 38.566 39.000 0.070 0.000 0.957 111 F HN -0.113 nan 8.300 nan 0.000 0.491 112 Y N 0.953 120.925 120.300 -0.547 0.000 2.089 112 Y HA -0.256 4.293 4.550 -0.001 0.000 0.282 112 Y C 3.064 178.750 175.900 -0.356 0.000 1.139 112 Y CA 2.091 59.767 58.100 -0.707 0.000 1.123 112 Y CB -1.171 37.001 38.460 -0.480 0.000 0.980 112 Y HN 0.323 nan 8.280 nan 0.000 0.493 113 S N -0.130 115.509 115.700 -0.101 0.000 2.359 113 S HA -0.255 4.215 4.470 -0.000 0.000 0.223 113 S C 1.795 176.291 174.600 -0.173 0.000 1.039 113 S CA 2.031 60.161 58.200 -0.116 0.000 1.042 113 S CB -0.473 62.717 63.200 -0.017 0.000 0.915 113 S HN 0.668 nan 8.310 nan 0.000 0.439 114 E N 0.605 120.733 120.200 -0.121 0.000 2.435 114 E HA 0.111 4.461 4.350 -0.000 0.000 0.195 114 E C 0.931 177.453 176.600 -0.130 0.000 1.029 114 E CA -0.076 56.266 56.400 -0.096 0.000 0.865 114 E CB 0.153 29.830 29.700 -0.038 0.000 0.833 114 E HN 0.392 nan 8.360 nan 0.000 0.510 115 S N 1.167 116.747 115.700 -0.199 0.000 2.661 115 S HA 0.045 4.515 4.470 -0.000 0.000 0.265 115 S C 0.273 174.694 174.600 -0.299 0.000 1.225 115 S CA -0.255 57.800 58.200 -0.241 0.000 0.986 115 S CB 0.763 63.803 63.200 -0.268 0.000 1.008 115 S HN 0.169 nan 8.310 nan 0.000 0.565 116 D N -0.007 120.219 120.400 -0.290 0.000 2.501 116 D HA 0.180 4.820 4.640 -0.000 0.000 0.224 116 D C 0.192 176.336 176.300 -0.259 0.000 1.202 116 D CA -0.377 53.465 54.000 -0.264 0.000 0.829 116 D CB -0.197 40.490 40.800 -0.190 0.000 1.023 116 D HN 0.255 nan 8.370 nan 0.000 0.499 117 V N 0.502 120.246 119.914 -0.283 0.000 2.811 117 V HA 0.099 4.218 4.120 -0.000 0.000 0.302 117 V C 0.277 176.196 176.094 -0.290 0.000 1.063 117 V CA 0.411 62.622 62.300 -0.149 0.000 1.088 117 V CB 1.392 33.287 31.823 0.120 0.000 0.982 117 V HN 0.073 nan 8.190 nan 0.000 0.485 118 D N 3.683 123.975 120.400 -0.180 0.000 2.431 118 D HA 0.291 4.931 4.640 -0.000 0.000 0.235 118 D C 0.513 176.827 176.300 0.023 0.000 0.980 118 D CA 1.304 55.220 54.000 -0.139 0.000 0.912 118 D CB 0.888 41.633 40.800 -0.091 0.000 1.056 118 D HN 0.770 nan 8.370 nan 0.000 0.494 119 G N 0.012 108.789 108.800 -0.038 0.000 2.663 119 G HA2 0.482 4.441 3.960 -0.000 0.000 0.299 119 G HA3 0.482 4.441 3.960 -0.000 0.000 0.299 119 G C -1.491 173.585 174.900 0.293 0.000 1.372 119 G CA -0.332 44.857 45.100 0.148 0.000 0.781 119 G HN 0.076 nan 8.290 nan 0.000 0.491 120 V N -1.931 118.192 119.914 0.348 0.000 2.581 120 V HA 0.856 4.976 4.120 -0.000 0.000 0.303 120 V C -1.281 175.023 176.094 0.351 0.000 1.041 120 V CA -1.109 61.377 62.300 0.310 0.000 0.907 120 V CB 1.620 33.514 31.823 0.118 0.000 0.994 120 V HN 0.725 nan 8.190 nan 0.000 0.442 121 F N 4.180 124.077 119.950 -0.088 0.000 2.325 121 F HA 0.779 5.305 4.527 -0.000 0.000 0.369 121 F C 0.958 176.688 175.800 -0.116 0.000 1.095 121 F CA -0.272 57.493 58.000 -0.392 0.000 1.082 121 F CB 0.757 39.073 39.000 -1.140 0.000 1.289 121 F HN 0.940 nan 8.300 nan 0.000 0.462 122 G N 5.394 114.265 108.800 0.118 0.000 2.483 122 G HA2 0.364 4.324 3.960 -0.000 0.000 0.248 122 G HA3 0.364 4.324 3.960 -0.000 0.000 0.248 122 G C -0.136 174.912 174.900 0.246 0.000 1.248 122 G CA -0.397 44.837 45.100 0.223 0.000 0.838 122 G HN 0.790 nan 8.290 nan 0.000 0.566 123 L N 2.170 123.534 121.223 0.235 0.000 3.439 123 L HA 0.284 4.624 4.340 -0.000 0.000 0.313 123 L C 1.360 178.488 176.870 0.430 0.000 1.292 123 L CA -0.349 54.623 54.840 0.220 0.000 1.020 123 L CB 0.413 42.435 42.059 -0.062 0.000 1.424 123 L HN 0.695 nan 8.230 nan 0.000 0.612 124 G N -0.776 108.232 108.800 0.347 0.000 2.574 124 G HA2 0.280 4.240 3.960 -0.000 0.000 0.248 124 G HA3 0.280 4.240 3.960 -0.000 0.000 0.248 124 G C -1.338 173.680 174.900 0.197 0.000 1.422 124 G CA -0.297 44.994 45.100 0.319 0.000 1.051 124 G HN 0.002 nan 8.290 nan 0.000 0.560 125 W N -0.736 120.584 121.300 0.034 0.000 2.415 125 W HA 0.498 5.158 4.660 -0.001 0.000 0.355 125 W C 1.706 178.259 176.519 0.057 0.000 1.161 125 W CA -0.633 56.738 57.345 0.043 0.000 1.315 125 W CB 1.560 30.943 29.460 -0.129 0.000 1.261 125 W HN 0.528 nan 8.180 nan 0.000 0.636 126 K N 0.327 120.919 120.400 0.320 0.000 2.074 126 K HA -0.245 4.075 4.320 -0.000 0.000 0.209 126 K C 0.823 177.509 176.600 0.143 0.000 1.048 126 K CA 2.120 58.515 56.287 0.180 0.000 0.926 126 K CB -0.098 32.498 32.500 0.160 0.000 0.713 126 K HN 0.440 nan 8.250 nan 0.000 0.444 127 D N 0.393 120.889 120.400 0.160 0.000 2.347 127 D HA -0.076 4.564 4.640 -0.000 0.000 0.215 127 D C 1.452 177.797 176.300 0.075 0.000 0.976 127 D CA 0.425 54.477 54.000 0.088 0.000 0.884 127 D CB 0.256 41.088 40.800 0.054 0.000 0.915 127 D HN 0.197 nan 8.370 nan 0.000 0.526 128 L N 0.303 121.591 121.223 0.108 0.000 2.585 128 L HA 0.108 4.448 4.340 -0.000 0.000 0.226 128 L C 0.686 177.625 176.870 0.115 0.000 1.113 128 L CA 0.125 55.025 54.840 0.099 0.000 0.876 128 L CB 0.034 42.158 42.059 0.108 0.000 1.072 128 L HN -0.188 nan 8.230 nan 0.000 0.468 129 S N -0.478 115.289 115.700 0.110 0.000 2.603 129 S HA 0.397 4.867 4.470 -0.000 0.000 0.268 129 S C 0.203 174.856 174.600 0.088 0.000 1.317 129 S CA -0.671 57.591 58.200 0.103 0.000 1.012 129 S CB 0.582 63.825 63.200 0.072 0.000 0.926 129 S HN 0.163 nan 8.310 nan 0.000 0.539 130 I N 1.801 122.434 120.570 0.106 0.000 2.441 130 I HA 0.449 4.618 4.170 -0.000 0.000 0.287 130 I C 1.391 177.565 176.117 0.095 0.000 1.049 130 I CA 0.386 61.760 61.300 0.122 0.000 1.381 130 I CB 0.391 38.485 38.000 0.157 0.000 1.409 130 I HN 1.098 nan 8.210 nan 0.000 0.523 131 G N 3.958 112.766 108.800 0.014 0.000 2.147 131 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.244 131 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.244 131 G C 0.572 175.383 174.900 -0.149 0.000 1.005 131 G CA 0.308 45.325 45.100 -0.138 0.000 0.713 131 G HN 0.872 nan 8.290 nan 0.000 0.515 132 S N -1.562 114.100 115.700 -0.065 0.000 3.491 132 S HA -0.231 4.238 4.470 -0.000 0.000 0.371 132 S C 0.679 175.235 174.600 -0.072 0.000 0.980 132 S CA 1.203 59.375 58.200 -0.045 0.000 1.204 132 S CB -1.376 61.801 63.200 -0.040 0.000 0.915 132 S HN 1.077 nan 8.310 nan 0.000 0.482 133 I N 1.797 122.315 120.570 -0.088 0.000 2.396 133 I HA 0.272 4.442 4.170 -0.000 0.000 0.292 133 I C 0.559 176.655 176.117 -0.036 0.000 0.999 133 I CA -0.900 60.326 61.300 -0.123 0.000 1.310 133 I CB 0.818 38.678 38.000 -0.233 0.000 1.404 133 I HN 0.165 nan 8.210 nan 0.000 0.496 134 D N 7.826 128.212 120.400 -0.024 0.000 2.458 134 D HA 0.106 4.746 4.640 -0.000 0.000 0.243 134 D C -2.188 174.168 176.300 0.093 0.000 1.146 134 D CA -0.871 53.136 54.000 0.011 0.000 0.877 134 D CB 0.563 41.357 40.800 -0.010 0.000 1.176 134 D HN 0.170 nan 8.370 nan 0.000 0.461 135 P HA -0.096 nan 4.420 nan 0.000 0.266 135 P C 0.554 177.857 177.300 0.005 0.000 1.193 135 P CA 0.002 63.115 63.100 0.022 0.000 0.770 135 P CB 0.369 31.917 31.700 -0.252 0.000 0.836 136 Y N 3.173 123.379 120.300 -0.157 0.000 2.102 136 Y HA -0.270 4.279 4.550 -0.000 0.000 0.280 136 Y C 1.859 177.594 175.900 -0.275 0.000 1.178 136 Y CA 1.800 59.606 58.100 -0.490 0.000 1.146 136 Y CB -0.760 37.423 38.460 -0.462 0.000 0.968 136 Y HN 0.224 nan 8.280 nan 0.000 0.504 137 I N -1.120 119.341 120.570 -0.182 0.000 2.252 137 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 137 I C 2.264 178.182 176.117 -0.331 0.000 1.102 137 I CA 1.097 62.263 61.300 -0.223 0.000 1.385 137 I CB -0.522 37.495 38.000 0.028 0.000 1.064 137 I HN 0.060 nan 8.210 nan 0.000 0.414 138 V N 0.189 119.806 119.914 -0.495 0.000 2.407 138 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 138 V C 2.480 178.437 176.094 -0.228 0.000 1.055 138 V CA 1.910 63.969 62.300 -0.402 0.000 1.049 138 V CB -0.634 30.913 31.823 -0.460 0.000 0.662 138 V HN 0.400 nan 8.190 nan 0.000 0.455 139 E N 0.603 120.676 120.200 -0.212 0.000 2.031 139 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 139 E C 2.076 178.554 176.600 -0.202 0.000 0.994 139 E CA 1.405 57.713 56.400 -0.153 0.000 0.800 139 E CB -0.444 29.201 29.700 -0.093 0.000 0.752 139 E HN 0.522 nan 8.360 nan 0.000 0.447 140 L N 0.470 121.498 121.223 -0.325 0.000 2.081 140 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 140 L C 2.663 179.445 176.870 -0.147 0.000 1.080 140 L CA 1.384 56.058 54.840 -0.276 0.000 0.754 140 L CB -0.487 41.367 42.059 -0.341 0.000 0.893 140 L HN 0.129 nan 8.230 nan 0.000 0.433 141 K N -0.297 120.025 120.400 -0.129 0.000 2.062 141 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 141 K C 2.009 178.576 176.600 -0.056 0.000 1.051 141 K CA 1.672 57.915 56.287 -0.073 0.000 0.941 141 K CB -0.113 32.348 32.500 -0.065 0.000 0.719 141 K HN 0.270 nan 8.250 nan 0.000 0.440 142 T N 1.822 116.334 114.554 -0.069 0.000 2.746 142 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 142 T C 1.365 176.043 174.700 -0.036 0.000 1.039 142 T CA 1.078 63.150 62.100 -0.046 0.000 1.142 142 T CB -0.029 68.811 68.868 -0.047 0.000 0.866 142 T HN 0.203 nan 8.240 nan 0.000 0.444 143 Q N 1.268 121.039 119.800 -0.048 0.000 2.282 143 Q HA 0.178 4.517 4.340 -0.000 0.000 0.205 143 Q C 0.121 176.105 176.000 -0.027 0.000 0.915 143 Q CA -0.100 55.683 55.803 -0.034 0.000 0.949 143 Q CB -0.427 28.289 28.738 -0.036 0.000 1.035 143 Q HN 0.446 nan 8.270 nan 0.000 0.484 144 N N 0.547 119.231 118.700 -0.026 0.000 2.735 144 N HA -0.199 4.540 4.740 -0.000 0.000 0.248 144 N C 0.419 175.925 175.510 -0.008 0.000 1.083 144 N CA 0.731 53.774 53.050 -0.012 0.000 0.703 144 N CB -0.706 37.780 38.487 -0.002 0.000 1.005 144 N HN 0.374 nan 8.380 nan 0.000 0.550 145 K N -0.514 119.872 120.400 -0.023 0.000 2.352 145 K HA 0.139 4.459 4.320 -0.000 0.000 0.194 145 K C 0.706 177.311 176.600 0.007 0.000 1.038 145 K CA 0.702 56.981 56.287 -0.012 0.000 1.023 145 K CB 0.389 32.868 32.500 -0.034 0.000 0.840 145 K HN 0.420 nan 8.250 nan 0.000 0.519 146 I N -2.919 117.653 120.570 0.003 0.000 2.894 146 I HA 0.223 4.393 4.170 -0.000 0.000 0.302 146 I C 0.755 176.892 176.117 0.034 0.000 1.188 146 I CA -0.816 60.506 61.300 0.036 0.000 1.014 146 I CB 1.665 39.689 38.000 0.041 0.000 1.242 146 I HN -0.308 nan 8.210 nan 0.000 0.430 147 E N 1.534 121.771 120.200 0.062 0.000 2.031 147 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 147 E C -0.054 176.568 176.600 0.037 0.000 0.994 147 E CA 1.659 58.092 56.400 0.056 0.000 0.800 147 E CB -0.008 29.743 29.700 0.086 0.000 0.752 147 E HN 0.689 nan 8.360 nan 0.000 0.447 148 Q N -1.101 118.716 119.800 0.029 0.000 2.342 148 Q HA 0.516 4.856 4.340 -0.000 0.000 0.267 148 Q C -0.983 175.036 176.000 0.031 0.000 1.038 148 Q CA -0.311 55.507 55.803 0.025 0.000 0.832 148 Q CB 2.161 30.910 28.738 0.017 0.000 1.323 148 Q HN 0.112 nan 8.270 nan 0.000 0.448 149 A N 2.012 124.863 122.820 0.052 0.000 2.981 149 A HA 0.437 4.756 4.320 -0.000 0.000 0.280 149 A C -0.660 177.064 177.584 0.234 0.000 1.743 149 A CA -0.061 52.034 52.037 0.096 0.000 1.430 149 A CB -0.297 18.719 19.000 0.027 0.000 1.085 149 A HN 0.416 nan 8.150 nan 0.000 0.597 150 V N 3.478 123.495 119.914 0.172 0.000 2.971 150 V HA 0.811 4.930 4.120 -0.000 0.000 0.309 150 V C -1.340 174.841 176.094 0.147 0.000 1.130 150 V CA -0.711 61.654 62.300 0.108 0.000 0.964 150 V CB 2.336 34.154 31.823 -0.008 0.000 1.029 150 V HN 0.924 nan 8.190 nan 0.000 0.427 151 Y N 2.555 122.835 120.300 -0.034 0.000 2.625 151 Y HA 0.899 5.449 4.550 -0.000 0.000 0.338 151 Y C -0.588 175.266 175.900 -0.076 0.000 1.123 151 Y CA -0.442 57.622 58.100 -0.061 0.000 1.046 151 Y CB 1.670 40.095 38.460 -0.057 0.000 1.299 151 Y HN 0.745 nan 8.280 nan 0.000 0.464 152 S N 1.614 117.340 115.700 0.042 0.000 2.595 152 S HA 0.844 5.314 4.470 -0.000 0.000 0.281 152 S C -1.535 173.043 174.600 -0.036 0.000 1.117 152 S CA -0.790 57.316 58.200 -0.157 0.000 0.873 152 S CB 1.828 64.903 63.200 -0.208 0.000 1.108 152 S HN 0.764 nan 8.310 nan 0.000 0.477 153 I N 2.296 122.770 120.570 -0.160 0.000 2.447 153 I HA 0.369 4.539 4.170 -0.000 0.000 0.287 153 I C -1.563 174.521 176.117 -0.055 0.000 1.023 153 I CA -0.669 60.600 61.300 -0.051 0.000 1.083 153 I CB 1.764 39.776 38.000 0.020 0.000 1.245 153 I HN 0.809 nan 8.210 nan 0.000 0.434 154 Y N 7.657 127.903 120.300 -0.089 0.000 2.331 154 Y HA 0.706 5.256 4.550 -0.000 0.000 0.338 154 Y C -1.462 174.443 175.900 0.009 0.000 0.992 154 Y CA -0.668 57.430 58.100 -0.003 0.000 1.121 154 Y CB 1.053 39.321 38.460 -0.320 0.000 1.184 154 Y HN 0.365 nan 8.280 nan 0.000 0.469 155 L N 8.965 129.789 121.223 -0.665 0.000 2.362 155 L HA 0.500 4.840 4.340 -0.000 0.000 0.275 155 L C -2.466 173.903 176.870 -0.836 0.000 0.998 155 L CA -2.346 52.159 54.840 -0.558 0.000 0.820 155 L CB 2.225 44.148 42.059 -0.227 0.000 1.270 155 L HN 0.551 nan 8.230 nan 0.000 0.415 156 P HA 0.137 nan 4.420 nan 0.000 0.271 156 P C -2.284 174.936 177.300 -0.133 0.000 1.233 156 P CA -1.311 61.633 63.100 -0.260 0.000 0.764 156 P CB 0.707 32.417 31.700 0.017 0.000 0.825 157 P HA -0.184 nan 4.420 nan 0.000 0.218 157 P C 0.753 178.045 177.300 -0.013 0.000 1.152 157 P CA 1.611 64.686 63.100 -0.042 0.000 0.857 157 P CB 0.024 31.718 31.700 -0.010 0.000 0.787 158 E N -1.054 119.155 120.200 0.015 0.000 2.351 158 E HA 0.013 4.363 4.350 -0.000 0.000 0.236 158 E C 1.025 177.637 176.600 0.021 0.000 1.341 158 E CA 0.165 56.580 56.400 0.024 0.000 1.579 158 E CB -1.588 28.137 29.700 0.042 0.000 1.393 158 E HN 0.241 nan 8.360 nan 0.000 0.438 159 N N -0.449 118.255 118.700 0.006 0.000 2.373 159 N HA -0.491 4.249 4.740 -0.000 0.000 0.208 159 N C 1.029 176.548 175.510 0.016 0.000 0.466 159 N CA 2.501 55.555 53.050 0.008 0.000 2.922 159 N CB -0.738 37.757 38.487 0.013 0.000 0.830 159 N HN 0.134 nan 8.380 nan 0.000 0.672 160 K N 0.649 121.063 120.400 0.022 0.000 2.209 160 K HA 0.053 4.373 4.320 -0.000 0.000 0.204 160 K C 0.480 177.097 176.600 0.027 0.000 1.048 160 K CA 1.277 57.578 56.287 0.024 0.000 0.940 160 K CB -0.194 32.321 32.500 0.024 0.000 0.729 160 K HN 0.498 nan 8.250 nan 0.000 0.451 161 N N 0.301 119.024 118.700 0.039 0.000 2.386 161 N HA 0.125 4.865 4.740 -0.000 0.000 0.291 161 N C -0.543 174.977 175.510 0.017 0.000 1.309 161 N CA -0.028 53.050 53.050 0.047 0.000 0.948 161 N CB 0.382 38.926 38.487 0.096 0.000 1.083 161 N HN -0.162 nan 8.380 nan 0.000 0.527 162 K N -0.959 119.437 120.400 -0.006 0.000 2.259 162 K HA 0.604 4.924 4.320 -0.000 0.000 0.249 162 K C 0.014 176.524 176.600 -0.150 0.000 0.942 162 K CA -0.956 55.275 56.287 -0.094 0.000 0.816 162 K CB 1.893 34.297 32.500 -0.160 0.000 1.155 162 K HN 0.508 nan 8.250 nan 0.000 0.428 163 G N 0.536 109.236 108.800 -0.166 0.000 2.525 163 G HA2 0.423 4.382 3.960 -0.000 0.000 0.287 163 G HA3 0.423 4.382 3.960 -0.000 0.000 0.287 163 G C -1.310 173.394 174.900 -0.326 0.000 1.350 163 G CA -0.168 44.865 45.100 -0.112 0.000 1.039 163 G HN 0.437 nan 8.290 nan 0.000 0.513 164 Y N -1.716 118.639 120.300 0.090 0.000 2.479 164 Y HA 0.422 4.971 4.550 -0.000 0.000 0.338 164 Y C -0.524 175.335 175.900 -0.067 0.000 1.055 164 Y CA -0.763 57.346 58.100 0.015 0.000 1.023 164 Y CB 2.409 40.891 38.460 0.036 0.000 1.287 164 Y HN 0.485 nan 8.280 nan 0.000 0.447 165 L N 3.229 124.480 121.223 0.047 0.000 2.280 165 L HA 0.732 5.072 4.340 -0.000 0.000 0.287 165 L C -0.616 176.267 176.870 0.021 0.000 1.023 165 L CA 0.170 54.971 54.840 -0.066 0.000 0.819 165 L CB 1.046 42.889 42.059 -0.360 0.000 1.212 165 L HN 0.637 nan 8.230 nan 0.000 0.420 166 T N 6.318 120.931 114.554 0.097 0.000 2.823 166 T HA 0.646 4.996 4.350 -0.000 0.000 0.279 166 T C -0.277 174.502 174.700 0.131 0.000 0.998 166 T CA -0.172 62.025 62.100 0.162 0.000 0.994 166 T CB 1.123 70.165 68.868 0.291 0.000 0.960 166 T HN 0.452 nan 8.240 nan 0.000 0.448 167 I N 1.753 122.392 120.570 0.115 0.000 2.466 167 I HA 0.546 4.716 4.170 -0.000 0.000 0.289 167 I C 0.961 177.108 176.117 0.050 0.000 1.026 167 I CA -0.327 61.027 61.300 0.091 0.000 1.078 167 I CB 1.820 39.863 38.000 0.071 0.000 1.249 167 I HN 0.930 nan 8.210 nan 0.000 0.429 168 G N 3.803 112.575 108.800 -0.046 0.000 2.179 168 G HA2 0.011 3.970 3.960 -0.000 0.000 0.220 168 G HA3 0.011 3.970 3.960 -0.000 0.000 0.220 168 G C 0.177 174.732 174.900 -0.576 0.000 0.990 168 G CA -0.255 44.776 45.100 -0.115 0.000 0.646 168 G HN 1.260 nan 8.290 nan 0.000 0.517 169 G N -1.135 107.087 108.800 -0.963 0.000 2.356 169 G HA2 0.552 4.511 3.960 -0.000 0.000 0.294 169 G HA3 0.552 4.511 3.960 -0.000 0.000 0.294 169 G C -1.321 173.134 174.900 -0.742 0.000 1.423 169 G CA -0.459 43.753 45.100 -1.480 0.000 0.806 169 G HN 0.799 nan 8.290 nan 0.000 0.527 170 I N 1.611 122.022 120.570 -0.264 0.000 2.347 170 I HA 0.240 4.409 4.170 -0.000 0.000 0.283 170 I C 0.269 176.593 176.117 0.345 0.000 1.058 170 I CA -0.457 60.956 61.300 0.189 0.000 1.202 170 I CB 1.353 39.508 38.000 0.258 0.000 1.386 170 I HN 0.280 nan 8.210 nan 0.000 0.475 171 E N 5.747 126.193 120.200 0.410 0.000 2.351 171 E HA -0.011 4.339 4.350 -0.000 0.000 0.266 171 E C 0.702 177.273 176.600 -0.049 0.000 1.031 171 E CA 0.011 56.531 56.400 0.200 0.000 0.911 171 E CB 1.030 30.775 29.700 0.075 0.000 0.986 171 E HN 0.460 nan 8.360 nan 0.000 0.446 172 E N 3.164 123.252 120.200 -0.186 0.000 2.204 172 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 172 E C 1.495 177.689 176.600 -0.677 0.000 0.990 172 E CA 0.759 56.885 56.400 -0.457 0.000 0.821 172 E CB 0.069 29.571 29.700 -0.330 0.000 0.750 172 E HN 0.448 nan 8.360 nan 0.000 0.477 173 R N -0.336 119.762 120.500 -0.668 0.000 2.341 173 R HA -0.086 4.254 4.340 -0.000 0.000 0.213 173 R C 1.411 177.277 176.300 -0.723 0.000 1.082 173 R CA 0.724 56.396 56.100 -0.715 0.000 1.017 173 R CB -0.266 29.550 30.300 -0.807 0.000 0.860 173 R HN 0.133 nan 8.270 nan 0.000 0.473 174 F N 0.094 119.733 119.950 -0.518 0.000 2.717 174 F HA 0.219 4.745 4.527 -0.000 0.000 0.295 174 F C 0.704 176.335 175.800 -0.281 0.000 1.117 174 F CA -0.750 56.923 58.000 -0.544 0.000 1.361 174 F CB 0.188 38.744 39.000 -0.740 0.000 1.112 174 F HN -0.123 nan 8.300 nan 0.000 0.594 175 F N -2.303 117.505 119.950 -0.236 0.000 2.650 175 F HA 0.691 5.217 4.527 -0.000 0.000 0.320 175 F C -1.056 174.712 175.800 -0.053 0.000 1.091 175 F CA -1.512 56.425 58.000 -0.104 0.000 0.962 175 F CB 1.006 39.940 39.000 -0.110 0.000 1.363 175 F HN -0.396 nan 8.300 nan 0.000 0.482 176 D N 0.604 121.144 120.400 0.233 0.000 2.362 176 D HA 0.535 5.175 4.640 -0.000 0.000 0.247 176 D C 0.328 176.778 176.300 0.250 0.000 1.050 176 D CA 0.804 54.884 54.000 0.133 0.000 0.839 176 D CB 1.798 42.645 40.800 0.078 0.000 1.283 176 D HN 1.153 nan 8.370 nan 0.000 0.477 177 G N 2.825 111.732 108.800 0.178 0.000 2.642 177 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.231 177 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.231 177 G C -2.458 172.598 174.900 0.259 0.000 1.338 177 G CA -0.931 44.277 45.100 0.179 0.000 0.883 177 G HN 0.455 nan 8.290 nan 0.000 0.570 178 P HA 0.461 nan 4.420 nan 0.000 0.275 178 P C -0.529 176.831 177.300 0.101 0.000 1.228 178 P CA -0.418 62.776 63.100 0.157 0.000 0.786 178 P CB 1.373 33.139 31.700 0.110 0.000 0.927 179 L N 3.694 124.923 121.223 0.011 0.000 2.315 179 L HA 0.274 4.613 4.340 -0.000 0.000 0.278 179 L C 0.061 176.779 176.870 -0.253 0.000 1.088 179 L CA -0.282 54.416 54.840 -0.236 0.000 0.899 179 L CB -0.850 40.954 42.059 -0.425 0.000 1.277 179 L HN 0.241 nan 8.230 nan 0.000 0.431 180 N N 4.169 122.808 118.700 -0.102 0.000 2.513 180 N HA 0.105 4.845 4.740 -0.000 0.000 0.268 180 N C -1.199 174.242 175.510 -0.115 0.000 1.180 180 N CA 0.148 53.209 53.050 0.018 0.000 0.948 180 N CB 0.725 39.339 38.487 0.211 0.000 1.083 180 N HN 0.468 nan 8.380 nan 0.000 0.455 181 Y N 0.702 121.069 120.300 0.112 0.000 2.377 181 Y HA 0.245 4.795 4.550 -0.000 0.000 0.339 181 Y C 0.283 176.254 175.900 0.117 0.000 1.011 181 Y CA -0.676 57.457 58.100 0.054 0.000 1.093 181 Y CB 1.542 40.009 38.460 0.012 0.000 1.201 181 Y HN 0.278 nan 8.280 nan 0.000 0.455 182 E N 2.924 123.302 120.200 0.296 0.000 2.248 182 E HA 0.274 4.624 4.350 -0.000 0.000 0.267 182 E C -1.053 175.657 176.600 0.184 0.000 0.877 182 E CA -1.085 55.465 56.400 0.250 0.000 0.759 182 E CB 2.178 32.074 29.700 0.327 0.000 1.182 182 E HN 0.444 nan 8.360 nan 0.000 0.418 183 K N 2.198 122.677 120.400 0.131 0.000 2.379 183 K HA 0.249 4.568 4.320 -0.000 0.000 0.284 183 K C 0.350 176.988 176.600 0.064 0.000 1.044 183 K CA -0.294 56.044 56.287 0.085 0.000 0.974 183 K CB 0.625 33.149 32.500 0.041 0.000 0.962 183 K HN 0.395 nan 8.250 nan 0.000 0.474 184 L N 3.449 124.706 121.223 0.057 0.000 2.456 184 L HA -0.043 4.297 4.340 -0.000 0.000 0.272 184 L C 1.941 178.754 176.870 -0.095 0.000 1.189 184 L CA 0.142 54.980 54.840 -0.003 0.000 0.846 184 L CB 0.269 42.289 42.059 -0.065 0.000 1.111 184 L HN 0.746 nan 8.230 nan 0.000 0.475 185 N N 1.073 119.698 118.700 -0.126 0.000 2.424 185 N HA -0.031 4.709 4.740 -0.000 0.000 0.178 185 N C 0.034 175.206 175.510 -0.565 0.000 1.060 185 N CA 0.187 53.074 53.050 -0.272 0.000 0.901 185 N CB 0.443 38.807 38.487 -0.204 0.000 0.979 185 N HN 0.565 nan 8.380 nan 0.000 0.451 186 H N 0.041 119.007 119.070 -0.174 0.000 3.046 186 H HA 0.186 4.742 4.556 -0.000 0.000 0.361 186 H C -1.353 173.693 175.328 -0.471 0.000 1.235 186 H CA -0.637 55.264 56.048 -0.245 0.000 1.146 186 H CB 1.871 31.526 29.762 -0.179 0.000 1.859 186 H HN 0.094 nan 8.280 nan 0.000 0.548 187 D N 2.597 122.735 120.400 -0.436 0.000 2.639 187 D HA 0.146 4.786 4.640 -0.000 0.000 0.233 187 D C 0.549 176.430 176.300 -0.698 0.000 1.161 187 D CA 0.091 53.449 54.000 -1.071 0.000 1.003 187 D CB 0.923 41.167 40.800 -0.926 0.000 1.034 187 D HN 0.201 nan 8.370 nan 0.000 0.514 188 L N -0.198 120.686 121.223 -0.565 0.000 3.485 188 L HA 0.397 4.737 4.340 -0.000 0.000 0.175 188 L C 0.142 176.981 176.870 -0.052 0.000 1.195 188 L CA 0.375 55.118 54.840 -0.161 0.000 0.874 188 L CB -0.218 41.763 42.059 -0.131 0.000 1.680 188 L HN 0.059 nan 8.230 nan 0.000 0.599 189 M N -1.560 118.000 119.600 -0.066 0.000 2.531 189 M HA 0.184 4.663 4.480 -0.000 0.000 0.262 189 M C -1.305 174.962 176.300 -0.056 0.000 1.168 189 M CA -0.195 55.113 55.300 0.013 0.000 0.926 189 M CB 1.030 33.669 32.600 0.064 0.000 1.445 189 M HN 0.132 nan 8.290 nan 0.000 0.531 190 W N 2.529 123.947 121.300 0.197 0.000 2.072 190 W HA 0.250 4.910 4.660 -0.001 0.000 0.413 190 W C -0.317 176.268 176.519 0.109 0.000 0.865 190 W CA -0.355 57.110 57.345 0.200 0.000 1.579 190 W CB -0.168 29.463 29.460 0.286 0.000 1.720 190 W HN 0.319 nan 8.180 nan 0.000 0.301 191 Q N 0.659 120.571 119.800 0.186 0.000 2.377 191 Q HA 0.826 5.166 4.340 -0.000 0.000 0.271 191 Q C -1.490 174.561 176.000 0.086 0.000 1.077 191 Q CA -1.269 54.607 55.803 0.122 0.000 0.820 191 Q CB 2.943 31.734 28.738 0.088 0.000 1.347 191 Q HN 0.124 nan 8.270 nan 0.000 0.444 192 V N 1.051 121.008 119.914 0.072 0.000 2.969 192 V HA 0.233 4.352 4.120 -0.000 0.000 0.304 192 V C -1.738 174.375 176.094 0.031 0.000 1.192 192 V CA -0.706 61.628 62.300 0.056 0.000 0.962 192 V CB 2.363 34.249 31.823 0.106 0.000 1.045 192 V HN 0.885 nan 8.190 nan 0.000 0.428 193 D N 5.379 125.788 120.400 0.016 0.000 2.401 193 D HA 0.529 5.169 4.640 -0.000 0.000 0.254 193 D C -0.500 175.807 176.300 0.013 0.000 1.192 193 D CA 0.847 54.850 54.000 0.005 0.000 0.885 193 D CB 0.786 41.582 40.800 -0.007 0.000 1.147 193 D HN 0.495 nan 8.370 nan 0.000 0.478 194 L N 2.338 123.555 121.223 -0.010 0.000 2.482 194 L HA 0.286 4.625 4.340 -0.000 0.000 0.263 194 L C -0.111 176.716 176.870 -0.072 0.000 0.957 194 L CA -1.074 53.761 54.840 -0.008 0.000 0.836 194 L CB 2.320 44.396 42.059 0.028 0.000 1.324 194 L HN 0.106 nan 8.230 nan 0.000 0.406 198 H N 6.796 125.894 119.070 0.047 0.000 2.529 198 H HA 0.833 5.389 4.556 -0.000 0.000 0.348 198 H C -0.807 174.812 175.328 0.484 0.000 1.079 198 H CA -0.426 55.771 56.048 0.248 0.000 1.198 198 H CB 1.596 31.427 29.762 0.114 0.000 1.521 198 H HN 0.591 nan 8.280 nan 0.000 0.514 206 S N 4.150 119.830 115.700 -0.034 0.000 2.588 206 S HA 0.903 5.373 4.470 -0.000 0.000 0.275 206 S C -0.864 173.789 174.600 0.089 0.000 1.130 206 S CA -0.249 57.941 58.200 -0.016 0.000 0.855 206 S CB 2.178 65.130 63.200 -0.413 0.000 1.116 206 S HN 1.703 nan 8.310 nan 0.000 0.472 207 S N 0.756 116.434 115.700 -0.038 0.000 2.672 207 S HA 0.475 4.945 4.470 -0.000 0.000 0.291 207 S C -1.209 173.292 174.600 -0.165 0.000 1.145 207 S CA -0.773 57.402 58.200 -0.041 0.000 1.013 207 S CB 0.526 63.731 63.200 0.008 0.000 1.017 207 S HN 0.696 nan 8.310 nan 0.000 0.487 208 K N 2.672 123.018 120.400 -0.089 0.000 2.118 208 K HA 0.334 4.653 4.320 -0.000 0.000 0.267 208 K C -0.115 176.458 176.600 -0.045 0.000 0.991 208 K CA -0.795 55.451 56.287 -0.069 0.000 0.916 208 K CB 0.696 33.180 32.500 -0.027 0.000 1.041 208 K HN 0.755 nan 8.250 nan 0.000 0.455 209 K N 0.355 120.732 120.400 -0.039 0.000 3.278 209 K HA -0.241 4.078 4.320 -0.000 0.000 0.270 209 K C -0.917 175.672 176.600 -0.019 0.000 0.955 209 K CA 0.259 56.532 56.287 -0.024 0.000 0.723 209 K CB -1.060 31.435 32.500 -0.010 0.000 1.382 209 K HN 0.783 nan 8.250 nan 0.000 0.461 210 A N 1.600 124.389 122.820 -0.050 0.000 2.327 210 A HA 0.229 4.549 4.320 -0.000 0.000 0.283 210 A C 0.157 177.760 177.584 0.031 0.000 1.127 210 A CA -0.450 51.583 52.037 -0.006 0.000 0.810 210 A CB 0.478 19.402 19.000 -0.126 0.000 1.066 210 A HN 0.578 nan 8.150 nan 0.000 0.492 211 N N 1.888 120.644 118.700 0.094 0.000 2.415 211 N HA 0.278 5.017 4.740 -0.000 0.000 0.250 211 N C -0.569 175.019 175.510 0.131 0.000 1.127 211 N CA -0.189 52.916 53.050 0.093 0.000 0.945 211 N CB 0.527 39.067 38.487 0.089 0.000 1.196 211 N HN 0.547 nan 8.380 nan 0.000 0.499 212 V N 4.494 124.462 119.914 0.090 0.000 2.398 212 V HA 0.535 4.654 4.120 -0.000 0.000 0.286 212 V C -0.269 175.857 176.094 0.053 0.000 1.026 212 V CA -0.653 61.701 62.300 0.090 0.000 0.868 212 V CB 1.006 32.848 31.823 0.032 0.000 0.982 212 V HN 0.403 nan 8.190 nan 0.000 0.443 213 I N 5.888 126.496 120.570 0.063 0.000 2.460 213 I HA 0.426 4.595 4.170 -0.000 0.000 0.298 213 I C -0.557 175.601 176.117 0.069 0.000 0.989 213 I CA -0.754 60.597 61.300 0.085 0.000 1.173 213 I CB 1.907 39.959 38.000 0.086 0.000 1.338 213 I HN 0.504 nan 8.210 nan 0.000 0.456 214 L N 5.469 126.778 121.223 0.143 0.000 2.265 214 L HA 0.352 4.692 4.340 -0.000 0.000 0.288 214 L C -0.302 176.667 176.870 0.164 0.000 1.058 214 L CA 0.246 55.175 54.840 0.150 0.000 0.809 214 L CB 0.486 42.693 42.059 0.246 0.000 1.179 214 L HN 0.476 nan 8.230 nan 0.000 0.429 215 D N 0.720 121.195 120.400 0.126 0.000 2.542 215 D HA 0.170 4.810 4.640 -0.000 0.000 0.252 215 D C 0.662 177.044 176.300 0.136 0.000 1.222 215 D CA -0.216 53.859 54.000 0.124 0.000 0.895 215 D CB 1.754 42.629 40.800 0.124 0.000 1.207 215 D HN 0.497 nan 8.370 nan 0.000 0.558 216 S N 1.867 117.652 115.700 0.141 0.000 2.481 216 S HA -0.004 4.466 4.470 -0.000 0.000 0.231 216 S C 1.581 176.238 174.600 0.095 0.000 0.996 216 S CA 0.497 58.764 58.200 0.112 0.000 0.942 216 S CB 0.214 63.460 63.200 0.077 0.000 0.768 216 S HN 0.404 nan 8.310 nan 0.000 0.520 217 A N 1.075 123.987 122.820 0.153 0.000 2.307 217 A HA 0.370 4.690 4.320 -0.000 0.000 0.218 217 A C 0.694 178.278 177.584 0.000 0.000 1.228 217 A CA -0.063 51.982 52.037 0.014 0.000 0.857 217 A CB -0.226 18.701 19.000 -0.122 0.000 0.897 217 A HN 0.401 nan 8.150 nan 0.000 0.495 218 T N 0.344 114.931 114.554 0.055 0.000 2.824 218 T HA 0.344 4.694 4.350 -0.000 0.000 0.280 218 T C 1.092 175.828 174.700 0.060 0.000 0.995 218 T CA 0.203 62.330 62.100 0.045 0.000 1.009 218 T CB 1.618 70.524 68.868 0.064 0.000 0.955 218 T HN 0.340 nan 8.240 nan 0.000 0.452 219 S N 1.328 117.060 115.700 0.052 0.000 2.605 219 S HA 0.319 4.789 4.470 -0.000 0.000 0.217 219 S C 0.394 175.050 174.600 0.093 0.000 0.958 219 S CA -0.365 57.878 58.200 0.072 0.000 0.919 219 S CB 0.021 63.257 63.200 0.061 0.000 0.780 219 S HN 0.449 nan 8.310 nan 0.000 0.507 220 V N 1.225 121.195 119.914 0.094 0.000 3.130 220 V HA 0.521 4.641 4.120 -0.000 0.000 0.310 220 V C -1.297 174.872 176.094 0.125 0.000 1.158 220 V CA -1.290 61.078 62.300 0.113 0.000 1.029 220 V CB 2.067 33.944 31.823 0.089 0.000 1.057 220 V HN 0.298 nan 8.190 nan 0.000 0.436 221 I N 2.012 122.673 120.570 0.152 0.000 2.428 221 I HA 0.486 4.655 4.170 -0.000 0.000 0.296 221 I C 0.340 176.538 176.117 0.135 0.000 0.985 221 I CA 0.054 61.454 61.300 0.168 0.000 1.260 221 I CB 1.412 39.547 38.000 0.225 0.000 1.389 221 I HN 0.564 nan 8.210 nan 0.000 0.484 222 T N 5.045 119.669 114.554 0.118 0.000 2.856 222 T HA 0.726 5.075 4.350 -0.000 0.000 0.283 222 T C -0.539 174.128 174.700 -0.056 0.000 1.008 222 T CA -0.462 61.646 62.100 0.014 0.000 0.997 222 T CB 2.241 71.092 68.868 -0.028 0.000 0.992 222 T HN 0.301 nan 8.240 nan 0.000 0.454 223 V N 4.440 124.223 119.914 -0.219 0.000 2.932 223 V HA 0.419 4.539 4.120 -0.000 0.000 0.307 223 V C -2.504 173.331 176.094 -0.432 0.000 1.147 223 V CA -2.205 59.807 62.300 -0.480 0.000 0.951 223 V CB 2.653 34.398 31.823 -0.129 0.000 1.031 223 V HN 0.657 nan 8.190 nan 0.000 0.426 224 P HA 0.144 nan 4.420 nan 0.000 0.267 224 P C 0.923 178.180 177.300 -0.072 0.000 1.200 224 P CA 0.225 63.143 63.100 -0.303 0.000 0.772 224 P CB 0.499 32.011 31.700 -0.315 0.000 0.855 225 T N 0.355 114.883 114.554 -0.043 0.000 2.759 225 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 225 T C 1.544 176.310 174.700 0.110 0.000 1.042 225 T CA 1.660 63.783 62.100 0.040 0.000 1.140 225 T CB -0.415 68.459 68.868 0.009 0.000 0.864 225 T HN 0.494 nan 8.240 nan 0.000 0.455 226 E N 0.818 121.059 120.200 0.069 0.000 2.051 226 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 226 E C 1.727 178.384 176.600 0.096 0.000 0.991 226 E CA 1.075 57.517 56.400 0.070 0.000 0.799 226 E CB -0.643 29.086 29.700 0.049 0.000 0.748 226 E HN 0.512 nan 8.360 nan 0.000 0.449 227 F N -0.539 119.381 119.950 -0.050 0.000 2.202 227 F HA -0.133 4.394 4.527 -0.000 0.000 0.301 227 F C 1.920 177.694 175.800 -0.042 0.000 1.082 227 F CA 1.353 59.304 58.000 -0.081 0.000 1.313 227 F CB -0.208 38.694 39.000 -0.163 0.000 1.024 227 F HN 0.148 nan 8.300 nan 0.000 0.495 228 F N 0.917 120.889 119.950 0.036 0.000 2.149 228 F HA -0.150 4.377 4.527 -0.000 0.000 0.294 228 F C 2.207 178.027 175.800 0.033 0.000 1.095 228 F CA 1.529 59.538 58.000 0.015 0.000 1.276 228 F CB -0.626 38.369 39.000 -0.009 0.000 1.023 228 F HN -0.157 nan 8.300 nan 0.000 0.480 229 N N 0.394 119.165 118.700 0.119 0.000 2.223 229 N HA -0.178 4.562 4.740 -0.000 0.000 0.185 229 N C 1.725 177.181 175.510 -0.090 0.000 1.016 229 N CA 1.302 54.360 53.050 0.013 0.000 0.863 229 N CB -0.503 38.022 38.487 0.063 0.000 0.983 229 N HN 0.512 nan 8.380 nan 0.000 0.429 230 Q N -0.678 119.061 119.800 -0.102 0.000 2.172 230 Q HA -0.032 4.308 4.340 -0.000 0.000 0.200 230 Q C 1.653 177.544 176.000 -0.180 0.000 0.964 230 Q CA 0.729 56.441 55.803 -0.151 0.000 0.855 230 Q CB -0.100 28.524 28.738 -0.189 0.000 0.918 230 Q HN 0.343 nan 8.270 nan 0.000 0.444 231 F N 0.290 120.019 119.950 -0.367 0.000 2.039 231 F HA -0.191 4.335 4.527 -0.000 0.000 0.294 231 F C 1.986 177.580 175.800 -0.342 0.000 1.130 231 F CA 1.111 58.906 58.000 -0.342 0.000 1.189 231 F CB -0.399 38.389 39.000 -0.354 0.000 0.983 231 F HN -0.229 nan 8.300 nan 0.000 0.471 232 V N 0.342 120.005 119.914 -0.417 0.000 2.392 232 V HA -0.219 3.900 4.120 -0.000 0.000 0.249 232 V C 0.972 176.834 176.094 -0.386 0.000 1.059 232 V CA 1.350 63.346 62.300 -0.507 0.000 1.051 232 V CB -0.733 30.738 31.823 -0.587 0.000 0.658 232 V HN 0.214 nan 8.190 nan 0.000 0.455 233 E N 0.277 120.304 120.200 -0.288 0.000 2.415 233 E HA 0.034 4.384 4.350 -0.000 0.000 0.263 233 E C 0.863 177.316 176.600 -0.246 0.000 0.995 233 E CA 0.461 56.727 56.400 -0.222 0.000 0.915 233 E CB 0.677 30.283 29.700 -0.156 0.000 0.951 233 E HN 0.340 nan 8.360 nan 0.000 0.449 234 S N 1.954 117.524 115.700 -0.216 0.000 3.614 234 S HA -0.269 4.201 4.470 -0.000 0.000 0.360 234 S C 0.306 174.763 174.600 -0.239 0.000 1.023 234 S CA 0.809 58.894 58.200 -0.192 0.000 1.114 234 S CB -0.904 62.210 63.200 -0.144 0.000 0.907 234 S HN 0.673 nan 8.310 nan 0.000 0.470 235 A N 0.019 122.654 122.820 -0.308 0.000 2.551 235 A HA 0.696 5.016 4.320 -0.000 0.000 0.252 235 A C 1.036 178.486 177.584 -0.224 0.000 1.199 235 A CA 1.221 53.059 52.037 -0.333 0.000 0.972 235 A CB 0.214 18.838 19.000 -0.628 0.000 1.153 235 A HN 1.536 nan 8.150 nan 0.000 0.559 236 S N -0.361 115.203 115.700 -0.227 0.000 3.521 236 S HA -0.146 4.324 4.470 -0.000 0.000 0.362 236 S C 0.323 174.854 174.600 -0.115 0.000 1.044 236 S CA 0.579 58.649 58.200 -0.217 0.000 1.091 236 S CB -1.850 61.327 63.200 -0.038 0.000 0.908 236 S HN 0.723 nan 8.310 nan 0.000 0.473 237 V N 1.334 121.150 119.914 -0.162 0.000 2.811 237 V HA 0.367 4.486 4.120 -0.000 0.000 0.302 237 V C 0.219 176.258 176.094 -0.092 0.000 1.063 237 V CA 0.363 62.664 62.300 0.001 0.000 1.088 237 V CB 0.817 32.615 31.823 -0.043 0.000 0.982 237 V HN 0.409 nan 8.190 nan 0.000 0.485 238 F N 3.991 124.013 119.950 0.120 0.000 2.382 238 F HA 0.450 4.976 4.527 -0.001 0.000 0.361 238 F C 0.245 176.196 175.800 0.252 0.000 1.109 238 F CA -0.853 57.234 58.000 0.145 0.000 1.031 238 F CB 1.397 40.461 39.000 0.107 0.000 1.234 238 F HN 0.299 nan 8.300 nan 0.000 0.445 239 K N 2.142 122.770 120.400 0.381 0.000 2.368 239 K HA 0.421 4.740 4.320 -0.000 0.000 0.282 239 K C -0.029 176.732 176.600 0.269 0.000 1.035 239 K CA 0.111 56.645 56.287 0.410 0.000 0.973 239 K CB 1.243 33.977 32.500 0.389 0.000 0.957 239 K HN 0.501 nan 8.250 nan 0.000 0.474 240 V N 4.104 124.132 119.914 0.190 0.000 3.157 240 V HA 0.193 4.313 4.120 -0.000 0.000 0.253 240 V C -2.059 174.100 176.094 0.108 0.000 1.637 240 V CA -0.251 62.142 62.300 0.156 0.000 1.058 240 V CB -0.099 31.828 31.823 0.172 0.000 0.917 240 V HN 1.010 nan 8.190 nan 0.000 0.417 241 P HA 0.051 nan 4.420 nan 0.000 0.269 241 P C 0.255 177.630 177.300 0.126 0.000 1.217 241 P CA 0.201 63.354 63.100 0.089 0.000 0.783 241 P CB 0.435 32.133 31.700 -0.003 0.000 0.898 242 F N 0.185 120.129 119.950 -0.009 0.000 2.771 242 F HA -0.126 4.400 4.527 -0.001 0.000 0.299 242 F C 2.225 178.011 175.800 -0.022 0.000 1.177 242 F CA 0.695 58.690 58.000 -0.009 0.000 1.450 242 F CB -0.478 38.519 39.000 -0.004 0.000 1.114 242 F HN 0.258 nan 8.300 nan 0.000 0.587 243 S N 0.796 116.421 115.700 -0.126 0.000 2.100 243 S HA -0.300 4.170 4.470 -0.000 0.000 0.516 243 S C 1.365 175.660 174.600 -0.508 0.000 0.932 243 S CA 1.671 59.681 58.200 -0.317 0.000 3.200 243 S CB -0.792 62.293 63.200 -0.192 0.000 2.242 243 S HN 0.402 nan 8.310 nan 0.000 0.513 244 L N -2.975 118.088 121.223 -0.267 0.000 6.747 244 L HA -0.233 4.107 4.340 -0.000 0.000 0.053 244 L C 0.200 177.190 176.870 0.199 0.000 2.678 244 L CA 1.026 55.823 54.840 -0.072 0.000 1.245 244 L CB -1.073 40.979 42.059 -0.011 0.000 3.112 244 L HN 0.527 nan 8.230 nan 0.000 1.181 245 Y N -0.451 119.986 120.300 0.228 0.000 2.645 245 Y HA 0.682 5.232 4.550 -0.000 0.000 0.341 245 Y C 0.240 176.266 175.900 0.209 0.000 1.234 245 Y CA -0.901 57.335 58.100 0.226 0.000 1.352 245 Y CB 0.763 39.386 38.460 0.272 0.000 1.556 245 Y HN 0.038 nan 8.280 nan 0.000 0.607 246 V N -0.675 119.478 119.914 0.398 0.000 2.823 246 V HA 0.750 4.869 4.120 -0.000 0.000 0.312 246 V C -0.406 175.858 176.094 0.284 0.000 1.072 246 V CA -0.613 61.853 62.300 0.276 0.000 0.937 246 V CB 1.307 33.245 31.823 0.193 0.000 1.013 246 V HN 0.833 nan 8.190 nan 0.000 0.430 247 T N 0.793 115.472 114.554 0.209 0.000 2.711 247 T HA 0.437 4.787 4.350 -0.000 0.000 0.302 247 T C -0.475 174.291 174.700 0.110 0.000 1.373 247 T CA -0.192 62.021 62.100 0.188 0.000 1.000 247 T CB 1.996 70.990 68.868 0.209 0.000 1.483 247 T HN 0.844 nan 8.240 nan 0.000 0.499 248 T N 1.577 116.185 114.554 0.090 0.000 2.918 248 T HA 0.217 4.567 4.350 -0.000 0.000 0.302 248 T C 1.390 176.118 174.700 0.047 0.000 1.045 248 T CA -0.493 61.637 62.100 0.051 0.000 1.114 248 T CB 0.463 69.356 68.868 0.041 0.000 0.965 248 T HN 0.755 nan 8.240 nan 0.000 0.540 249 c N 2.026 120.643 118.600 0.028 0.000 2.500 249 c HA 0.178 4.748 4.570 -0.000 0.000 0.279 249 c C 2.306 176.396 174.090 0.001 0.000 1.288 249 c CA 0.189 56.527 56.329 0.015 0.000 1.710 249 c CB -1.060 41.456 42.510 0.011 0.000 2.052 249 c HN 1.038 nan 8.230 nan 0.000 0.488 250 G N 1.530 110.333 108.800 0.004 0.000 3.581 250 G HA2 0.152 4.112 3.960 -0.000 0.000 0.255 250 G HA3 0.152 4.112 3.960 -0.000 0.000 0.255 250 G C -0.034 174.871 174.900 0.008 0.000 1.121 250 G CA -0.128 44.972 45.100 0.001 0.000 1.739 250 G HN 0.649 nan 8.290 nan 0.000 0.646 254 K N 0.274 120.683 120.400 0.015 0.000 2.570 254 K HA 0.302 4.622 4.320 -0.000 0.000 0.201 254 K C 0.015 176.615 176.600 0.000 0.000 1.730 254 K CA -0.275 56.012 56.287 -0.000 0.000 1.034 254 K CB 0.779 33.273 32.500 -0.011 0.000 1.471 254 K HN 0.402 nan 8.250 nan 0.000 0.608 255 L N 4.559 125.805 121.223 0.038 0.000 2.349 255 L HA 0.265 4.605 4.340 -0.000 0.000 0.275 255 L C -2.035 174.920 176.870 0.141 0.000 1.115 255 L CA -1.634 53.267 54.840 0.101 0.000 0.820 255 L CB 0.405 42.567 42.059 0.171 0.000 1.135 255 L HN -0.048 nan 8.230 nan 0.000 0.445 256 P HA 0.207 nan 4.420 nan 0.000 0.278 256 P C -0.798 176.632 177.300 0.217 0.000 1.258 256 P CA -0.560 62.646 63.100 0.176 0.000 0.811 256 P CB 0.833 32.648 31.700 0.192 0.000 1.063 257 T N 1.719 116.355 114.554 0.136 0.000 2.884 257 T HA 0.220 4.569 4.350 -0.000 0.000 0.298 257 T C 0.309 175.029 174.700 0.034 0.000 0.998 257 T CA -0.162 62.014 62.100 0.126 0.000 1.124 257 T CB -0.081 68.839 68.868 0.087 0.000 0.931 257 T HN 0.128 nan 8.240 nan 0.000 0.531 258 L N 3.804 125.013 121.223 -0.024 0.000 2.319 258 L HA 0.293 4.633 4.340 -0.000 0.000 0.280 258 L C 0.619 177.505 176.870 0.027 0.000 1.099 258 L CA 0.316 54.995 54.840 -0.267 0.000 0.828 258 L CB 0.140 41.988 42.059 -0.352 0.000 1.150 258 L HN 0.655 nan 8.230 nan 0.000 0.442 259 E N 3.871 124.068 120.200 -0.005 0.000 2.155 259 E HA 0.306 4.656 4.350 -0.000 0.000 0.264 259 E C -1.459 175.131 176.600 -0.016 0.000 0.886 259 E CA -0.403 56.048 56.400 0.086 0.000 0.752 259 E CB 1.145 30.876 29.700 0.053 0.000 1.133 259 E HN 0.358 nan 8.360 nan 0.000 0.414 260 Y N 3.121 123.469 120.300 0.081 0.000 2.491 260 Y HA 0.247 4.796 4.550 -0.000 0.000 0.334 260 Y C 0.267 176.185 175.900 0.030 0.000 0.969 260 Y CA -1.113 57.000 58.100 0.022 0.000 1.241 260 Y CB 0.713 39.141 38.460 -0.053 0.000 1.105 260 Y HN 0.255 nan 8.280 nan 0.000 0.503 261 R N 1.315 121.879 120.500 0.107 0.000 2.294 261 R HA 0.582 4.922 4.340 -0.000 0.000 0.319 261 R C -0.301 176.021 176.300 0.037 0.000 0.984 261 R CA -0.561 55.557 56.100 0.030 0.000 0.861 261 R CB 1.363 31.662 30.300 -0.003 0.000 1.104 261 R HN 0.605 nan 8.270 nan 0.000 0.451 262 S N 2.060 117.768 115.700 0.013 0.000 2.730 262 S HA 0.374 4.843 4.470 -0.000 0.000 0.284 262 S C -1.356 173.248 174.600 0.007 0.000 1.153 262 S CA -1.275 56.948 58.200 0.039 0.000 0.995 262 S CB 1.327 64.586 63.200 0.098 0.000 1.058 262 S HN 0.508 nan 8.310 nan 0.000 0.552 263 P HA -0.057 nan 4.420 nan 0.000 0.221 263 P C 0.411 177.712 177.300 0.001 0.000 1.145 263 P CA 1.162 64.269 63.100 0.012 0.000 0.795 263 P CB -0.086 31.627 31.700 0.022 0.000 0.775 264 N N -0.895 117.805 118.700 0.000 0.000 2.571 264 N HA 0.036 4.775 4.740 -0.000 0.000 0.195 264 N C 0.696 176.167 175.510 -0.066 0.000 1.040 264 N CA 0.441 53.485 53.050 -0.010 0.000 0.890 264 N CB 0.294 38.798 38.487 0.029 0.000 1.233 264 N HN 0.076 nan 8.380 nan 0.000 0.435 265 K N 0.812 121.124 120.400 -0.147 0.000 2.328 265 K HA 0.451 4.771 4.320 -0.000 0.000 0.246 265 K C -1.448 174.856 176.600 -0.492 0.000 0.955 265 K CA -0.708 55.376 56.287 -0.337 0.000 0.817 265 K CB 2.477 34.686 32.500 -0.485 0.000 1.208 265 K HN -0.194 nan 8.250 nan 0.000 0.432 266 V N 4.939 124.577 119.914 -0.459 0.000 2.417 266 V HA 0.516 4.636 4.120 -0.000 0.000 0.291 266 V C -1.585 174.239 176.094 -0.450 0.000 1.024 266 V CA -0.505 61.572 62.300 -0.373 0.000 0.861 266 V CB 0.702 32.441 31.823 -0.141 0.000 0.985 266 V HN 0.680 nan 8.190 nan 0.000 0.436 267 Y N 4.453 124.749 120.300 -0.007 0.000 2.341 267 Y HA 0.603 5.153 4.550 -0.000 0.000 0.340 267 Y C 0.884 176.914 175.900 0.217 0.000 0.997 267 Y CA -0.531 57.556 58.100 -0.021 0.000 1.149 267 Y CB 1.598 39.854 38.460 -0.340 0.000 1.171 267 Y HN 0.738 nan 8.280 nan 0.000 0.494 268 T N 1.240 116.045 114.554 0.418 0.000 2.885 268 T HA 0.699 5.049 4.350 -0.000 0.000 0.285 268 T C -1.185 173.727 174.700 0.355 0.000 1.019 268 T CA -0.852 61.448 62.100 0.332 0.000 1.010 268 T CB 1.369 70.351 68.868 0.191 0.000 1.022 268 T HN 0.301 nan 8.240 nan 0.000 0.466 269 L N 3.125 124.536 121.223 0.314 0.000 2.345 269 L HA 0.453 4.793 4.340 -0.000 0.000 0.274 269 L C 0.026 177.054 176.870 0.263 0.000 0.999 269 L CA -0.496 54.525 54.840 0.301 0.000 0.849 269 L CB 1.331 43.629 42.059 0.399 0.000 1.220 269 L HN 0.744 nan 8.230 nan 0.000 0.422 270 E N 4.844 125.124 120.200 0.134 0.000 2.383 270 E HA 0.159 4.509 4.350 -0.000 0.000 0.264 270 E C -1.676 174.824 176.600 -0.167 0.000 1.050 270 E CA -1.668 54.752 56.400 0.033 0.000 0.896 270 E CB 0.477 30.173 29.700 -0.008 0.000 0.982 270 E HN 0.301 nan 8.360 nan 0.000 0.424 271 P HA -0.218 nan 4.420 nan 0.000 0.218 271 P C 1.185 178.145 177.300 -0.567 0.000 1.152 271 P CA 1.605 64.235 63.100 -0.783 0.000 0.857 271 P CB 0.224 31.739 31.700 -0.308 0.000 0.787 272 K N -0.729 119.516 120.400 -0.258 0.000 2.442 272 K HA -0.164 4.156 4.320 -0.000 0.000 0.198 272 K C 1.693 178.225 176.600 -0.113 0.000 1.044 272 K CA 1.238 57.438 56.287 -0.146 0.000 0.948 272 K CB -0.006 32.446 32.500 -0.080 0.000 0.762 272 K HN 0.226 nan 8.250 nan 0.000 0.472 273 Q N -1.471 118.254 119.800 -0.125 0.000 2.378 273 Q HA -0.012 4.328 4.340 -0.000 0.000 0.229 273 Q C 0.484 176.540 176.000 0.093 0.000 0.882 273 Q CA 0.171 55.970 55.803 -0.006 0.000 0.936 273 Q CB 0.541 29.298 28.738 0.032 0.000 1.092 273 Q HN 0.448 nan 8.270 nan 0.000 0.535 274 Y N -1.978 118.377 120.300 0.092 0.000 2.607 274 Y HA 0.522 5.072 4.550 -0.000 0.000 0.266 274 Y C -0.491 175.487 175.900 0.130 0.000 1.178 274 Y CA -0.870 57.301 58.100 0.119 0.000 1.226 274 Y CB 0.442 38.981 38.460 0.132 0.000 1.144 274 Y HN -0.148 nan 8.280 nan 0.000 0.528 275 L N 1.704 122.959 121.223 0.054 0.000 2.342 275 L HA 0.530 4.870 4.340 -0.000 0.000 0.271 275 L C -0.742 176.175 176.870 0.078 0.000 1.008 275 L CA -1.315 53.574 54.840 0.080 0.000 0.818 275 L CB 1.971 44.020 42.059 -0.017 0.000 1.296 275 L HN 0.110 nan 8.230 nan 0.000 0.427 276 E N 3.027 123.285 120.200 0.097 0.000 2.241 276 E HA 0.403 4.753 4.350 -0.000 0.000 0.263 276 E C -2.430 174.209 176.600 0.065 0.000 0.882 276 E CA -1.693 54.753 56.400 0.077 0.000 0.769 276 E CB 2.167 31.920 29.700 0.089 0.000 1.185 276 E HN 0.283 nan 8.360 nan 0.000 0.415 277 P HA -0.092 nan 4.420 nan 0.000 0.285 277 P C 1.124 178.447 177.300 0.038 0.000 1.282 277 P CA -0.100 63.023 63.100 0.037 0.000 0.778 277 P CB 0.517 32.232 31.700 0.025 0.000 1.222 278 E N 0.260 120.469 120.200 0.015 0.000 2.675 278 E HA -0.385 3.965 4.350 -0.000 0.000 0.244 278 E C 0.478 177.082 176.600 0.007 0.000 0.956 278 E CA 2.771 59.176 56.400 0.008 0.000 1.237 278 E CB -1.633 28.070 29.700 0.005 0.000 1.217 278 E HN 0.724 nan 8.360 nan 0.000 0.503 279 S N -0.866 114.836 115.700 0.003 0.000 4.186 279 S HA 0.186 4.656 4.470 -0.000 0.000 0.641 279 S C -0.019 174.583 174.600 0.004 0.000 1.048 279 S CA 0.908 59.110 58.200 0.003 0.000 1.232 279 S CB -1.078 62.125 63.200 0.004 0.000 0.329 279 S HN 1.580 nan 8.310 nan 0.000 1.773 280 A N 0.116 122.938 122.820 0.004 0.000 2.589 280 A HA 0.663 4.982 4.320 -0.000 0.000 0.283 280 A C 0.073 177.667 177.584 0.015 0.000 1.187 280 A CA -0.212 51.830 52.037 0.008 0.000 0.957 280 A CB -0.148 18.856 19.000 0.005 0.000 1.175 280 A HN 0.837 nan 8.150 nan 0.000 0.532 281 L N 0.403 121.636 121.223 0.016 0.000 2.276 281 L HA 0.463 4.803 4.340 -0.000 0.000 0.286 281 L C -0.623 176.273 176.870 0.043 0.000 1.061 281 L CA -0.281 54.575 54.840 0.027 0.000 0.807 281 L CB 1.342 43.411 42.059 0.016 0.000 1.177 281 L HN 0.338 nan 8.230 nan 0.000 0.429 282 c N 4.104 122.744 118.600 0.067 0.000 3.090 282 c HA 0.526 5.096 4.570 -0.000 0.000 0.305 282 c C -0.201 173.963 174.090 0.124 0.000 1.292 282 c CA -0.976 55.402 56.329 0.082 0.000 1.482 282 c CB 2.231 44.785 42.510 0.074 0.000 1.897 282 c HN 0.770 nan 8.230 nan 0.000 0.469 283 M N 2.831 122.511 119.600 0.133 0.000 2.268 283 M HA 0.525 5.004 4.480 -0.000 0.000 0.344 283 M C -1.279 175.158 176.300 0.228 0.000 1.106 283 M CA -0.593 54.811 55.300 0.173 0.000 1.010 283 M CB 1.117 33.799 32.600 0.137 0.000 1.649 283 M HN 0.697 nan 8.290 nan 0.000 0.443 284 L N 6.170 127.578 121.223 0.308 0.000 2.342 284 L HA 0.230 4.570 4.340 -0.000 0.000 0.285 284 L C 0.391 177.481 176.870 0.367 0.000 1.095 284 L CA 0.380 55.451 54.840 0.385 0.000 0.843 284 L CB -0.038 42.295 42.059 0.456 0.000 1.201 284 L HN 0.669 nan 8.230 nan 0.000 0.445 285 N N 5.405 124.310 118.700 0.341 0.000 2.482 285 N HA 0.148 4.888 4.740 -0.000 0.000 0.220 285 N C -0.725 174.940 175.510 0.258 0.000 1.255 285 N CA 0.350 53.564 53.050 0.274 0.000 0.850 285 N CB -0.427 38.212 38.487 0.252 0.000 1.127 285 N HN 0.526 nan 8.380 nan 0.000 0.475 286 I N 0.087 120.835 120.570 0.295 0.000 2.406 286 I HA 0.251 4.420 4.170 -0.000 0.000 0.290 286 I C -0.433 175.842 176.117 0.264 0.000 0.999 286 I CA -0.746 60.710 61.300 0.261 0.000 1.124 286 I CB 2.362 40.495 38.000 0.221 0.000 1.289 286 I HN -0.323 nan 8.210 nan 0.000 0.441 287 V N 8.628 128.584 119.914 0.071 0.000 2.555 287 V HA 0.570 4.690 4.120 -0.000 0.000 0.302 287 V C -2.249 173.625 176.094 -0.365 0.000 1.038 287 V CA -2.115 60.108 62.300 -0.129 0.000 0.887 287 V CB 2.863 34.665 31.823 -0.034 0.000 0.991 287 V HN 0.502 nan 8.190 nan 0.000 0.434 288 P HA 0.453 nan 4.420 nan 0.000 0.282 288 P C -1.050 176.088 177.300 -0.269 0.000 1.274 288 P CA 0.039 62.805 63.100 -0.556 0.000 0.770 288 P CB 0.883 32.142 31.700 -0.736 0.000 0.867 289 I N 2.929 123.378 120.570 -0.201 0.000 2.680 289 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 289 I C -0.721 175.305 176.117 -0.152 0.000 1.244 289 I CA -0.552 60.662 61.300 -0.144 0.000 1.042 289 I CB 2.908 40.840 38.000 -0.113 0.000 1.277 289 I HN 0.151 nan 8.210 nan 0.000 0.423 290 D N 7.847 128.178 120.400 -0.115 0.000 2.460 290 D HA 0.290 4.929 4.640 -0.000 0.000 0.232 290 D C 0.449 176.701 176.300 -0.081 0.000 1.079 290 D CA -0.359 53.574 54.000 -0.111 0.000 0.864 290 D CB 2.302 43.052 40.800 -0.085 0.000 1.048 290 D HN 0.213 nan 8.370 nan 0.000 0.523 291 L N 1.416 122.590 121.223 -0.082 0.000 2.046 291 L HA 0.100 4.439 4.340 -0.000 0.000 0.203 291 L C 1.256 178.100 176.870 -0.044 0.000 1.111 291 L CA 1.179 55.988 54.840 -0.051 0.000 0.769 291 L CB -0.438 41.598 42.059 -0.039 0.000 0.914 291 L HN 0.428 nan 8.230 nan 0.000 0.448 297 N N 2.705 121.382 118.700 -0.039 0.000 2.771 297 N HA -0.112 4.628 4.740 -0.000 0.000 0.249 297 N C -1.549 173.975 175.510 0.023 0.000 1.069 297 N CA 1.394 54.437 53.050 -0.012 0.000 0.688 297 N CB -0.386 38.124 38.487 0.038 0.000 0.928 297 N HN 0.614 nan 8.380 nan 0.000 0.551 298 T N 1.337 115.833 114.554 -0.097 0.000 2.841 298 T HA 0.630 4.979 4.350 -0.000 0.000 0.283 298 T C -0.558 174.017 174.700 -0.209 0.000 1.000 298 T CA -0.260 61.822 62.100 -0.030 0.000 0.977 298 T CB 1.099 69.949 68.868 -0.030 0.000 0.979 298 T HN 0.149 nan 8.240 nan 0.000 0.446 299 F N 1.314 121.217 119.950 -0.078 0.000 2.522 299 F HA 0.672 5.199 4.527 -0.000 0.000 0.324 299 F C -0.197 175.584 175.800 -0.032 0.000 1.077 299 F CA -1.071 56.890 58.000 -0.065 0.000 0.944 299 F CB 1.758 40.735 39.000 -0.038 0.000 1.175 299 F HN 0.184 nan 8.300 nan 0.000 0.468 300 V N 4.155 124.145 119.914 0.128 0.000 2.448 300 V HA 0.397 4.517 4.120 -0.000 0.000 0.295 300 V C -0.389 175.729 176.094 0.041 0.000 1.025 300 V CA -0.810 61.530 62.300 0.067 0.000 0.859 300 V CB 1.789 33.639 31.823 0.044 0.000 0.988 300 V HN 0.520 nan 8.190 nan 0.000 0.431 301 L N 4.928 126.118 121.223 -0.056 0.000 2.264 301 L HA 0.636 4.976 4.340 -0.000 0.000 0.287 301 L C 0.960 177.848 176.870 0.029 0.000 1.039 301 L CA 0.047 54.805 54.840 -0.137 0.000 0.829 301 L CB 1.000 42.709 42.059 -0.584 0.000 1.211 301 L HN 0.830 nan 8.230 nan 0.000 0.427 302 G N 1.250 110.111 108.800 0.102 0.000 2.695 302 G HA2 0.129 4.088 3.960 -0.000 0.000 0.213 302 G HA3 0.129 4.088 3.960 -0.000 0.000 0.213 302 G C 0.286 175.289 174.900 0.171 0.000 1.406 302 G CA -0.183 44.994 45.100 0.128 0.000 1.049 302 G HN 0.507 nan 8.290 nan 0.000 0.573 303 D N 0.596 121.077 120.400 0.136 0.000 2.104 303 D HA -0.078 4.562 4.640 -0.000 0.000 0.194 303 D C -0.093 176.288 176.300 0.134 0.000 0.994 303 D CA 1.381 55.453 54.000 0.120 0.000 0.830 303 D CB -1.201 39.650 40.800 0.086 0.000 0.959 303 D HN 0.087 nan 8.370 nan 0.000 0.452 304 P HA -0.190 nan 4.420 nan 0.000 0.218 304 P C 1.530 178.943 177.300 0.188 0.000 1.152 304 P CA 1.019 64.219 63.100 0.167 0.000 0.857 304 P CB -0.187 31.642 31.700 0.216 0.000 0.787 305 F N -1.099 118.906 119.950 0.090 0.000 2.187 305 F HA 0.042 4.569 4.527 -0.000 0.000 0.295 305 F C 2.332 178.218 175.800 0.143 0.000 1.091 305 F CA 1.163 59.227 58.000 0.107 0.000 1.308 305 F CB -0.500 38.500 39.000 0.001 0.000 1.030 305 F HN -0.284 nan 8.300 nan 0.000 0.487 306 M N -0.394 119.335 119.600 0.216 0.000 2.476 306 M HA -0.085 4.395 4.480 -0.000 0.000 0.262 306 M C 2.103 178.387 176.300 -0.027 0.000 1.079 306 M CA 1.045 56.411 55.300 0.111 0.000 1.104 306 M CB -0.161 32.528 32.600 0.147 0.000 1.409 306 M HN 0.005 nan 8.290 nan 0.000 0.467 307 R N -0.153 120.323 120.500 -0.040 0.000 2.193 307 R HA -0.075 4.265 4.340 -0.000 0.000 0.213 307 R C 2.081 178.291 176.300 -0.149 0.000 1.055 307 R CA 0.980 57.023 56.100 -0.095 0.000 0.995 307 R CB 0.150 30.422 30.300 -0.045 0.000 0.893 307 R HN 0.238 nan 8.270 nan 0.000 0.459 308 K N -0.902 119.365 120.400 -0.222 0.000 2.202 308 K HA 0.005 4.325 4.320 -0.000 0.000 0.201 308 K C -0.488 175.773 176.600 -0.565 0.000 1.051 308 K CA 0.626 56.665 56.287 -0.414 0.000 0.977 308 K CB 0.394 32.564 32.500 -0.551 0.000 0.792 308 K HN -0.017 nan 8.250 nan 0.000 0.469 309 Y N 0.047 120.177 120.300 -0.282 0.000 2.335 309 Y HA 0.218 4.768 4.550 -0.000 0.000 0.338 309 Y C -0.297 175.596 175.900 -0.011 0.000 0.977 309 Y CA -1.419 56.578 58.100 -0.173 0.000 1.114 309 Y CB 0.833 39.058 38.460 -0.393 0.000 1.182 309 Y HN -0.087 nan 8.280 nan 0.000 0.463 310 F N 3.965 123.973 119.950 0.098 0.000 2.572 310 F HA 0.328 4.854 4.527 -0.000 0.000 0.370 310 F C 0.296 176.061 175.800 -0.059 0.000 1.103 310 F CA -0.185 57.859 58.000 0.074 0.000 1.286 310 F CB 0.507 39.611 39.000 0.174 0.000 1.105 310 F HN 0.511 nan 8.300 nan 0.000 0.583 311 T N 3.987 118.062 114.554 -0.800 0.000 2.848 311 T HA 0.692 5.042 4.350 -0.000 0.000 0.285 311 T C -0.989 172.954 174.700 -1.262 0.000 0.995 311 T CA -0.906 60.642 62.100 -0.920 0.000 0.970 311 T CB 1.272 69.765 68.868 -0.626 0.000 0.976 311 T HN 0.435 nan 8.240 nan 0.000 0.441 312 V N 3.202 122.342 119.914 -1.289 0.000 2.495 312 V HA 0.457 4.577 4.120 -0.000 0.000 0.298 312 V C -1.363 174.003 176.094 -1.213 0.000 1.031 312 V CA -0.967 60.734 62.300 -0.999 0.000 0.871 312 V CB 1.132 32.607 31.823 -0.580 0.000 0.988 312 V HN 0.918 nan 8.190 nan 0.000 0.432 313 Y N 2.034 121.707 120.300 -1.046 0.000 2.464 313 Y HA 0.464 5.014 4.550 -0.000 0.000 0.326 313 Y C 0.025 175.380 175.900 -0.908 0.000 0.969 313 Y CA -0.983 56.236 58.100 -1.468 0.000 1.270 313 Y CB 1.143 38.042 38.460 -2.601 0.000 1.103 313 Y HN 0.535 nan 8.280 nan 0.000 0.491 314 D N 2.417 122.654 120.400 -0.271 0.000 2.443 314 D HA 0.127 4.767 4.640 -0.000 0.000 0.221 314 D C 0.209 176.635 176.300 0.209 0.000 1.097 314 D CA -0.195 53.804 54.000 -0.003 0.000 0.865 314 D CB 0.475 41.277 40.800 0.002 0.000 1.034 314 D HN 0.527 nan 8.370 nan 0.000 0.511 315 Y N 1.599 122.012 120.300 0.189 0.000 2.200 315 Y HA -0.142 4.408 4.550 -0.000 0.000 0.290 315 Y C 2.020 177.902 175.900 -0.030 0.000 1.137 315 Y CA 0.837 58.942 58.100 0.008 0.000 1.163 315 Y CB 0.322 38.672 38.460 -0.183 0.000 0.988 315 Y HN 0.391 nan 8.280 nan 0.000 0.518 316 D N -0.160 120.349 120.400 0.182 0.000 2.117 316 D HA -0.141 4.498 4.640 -0.000 0.000 0.197 316 D C 0.982 177.410 176.300 0.213 0.000 0.987 316 D CA 1.434 55.524 54.000 0.150 0.000 0.829 316 D CB -0.387 40.476 40.800 0.105 0.000 0.961 316 D HN 0.431 nan 8.370 nan 0.000 0.460 317 N N -0.688 118.119 118.700 0.178 0.000 2.236 317 N HA 0.015 4.754 4.740 -0.000 0.000 0.196 317 N C -0.728 174.980 175.510 0.330 0.000 1.114 317 N CA -0.023 53.148 53.050 0.202 0.000 0.859 317 N CB 0.097 38.586 38.487 0.004 0.000 0.982 317 N HN 0.104 nan 8.380 nan 0.000 0.493 318 H N -0.882 118.320 119.070 0.220 0.000 2.748 318 H HA -0.149 4.407 4.556 -0.000 0.000 0.322 318 H C -0.463 174.964 175.328 0.166 0.000 1.208 318 H CA 0.892 57.075 56.048 0.226 0.000 1.151 318 H CB -2.298 27.499 29.762 0.058 0.000 1.505 318 H HN 0.327 nan 8.280 nan 0.000 0.429 319 T N -3.395 111.330 114.554 0.286 0.000 2.865 319 T HA 0.787 5.137 4.350 -0.000 0.000 0.294 319 T C -0.282 174.533 174.700 0.192 0.000 1.119 319 T CA -0.726 61.502 62.100 0.214 0.000 1.007 319 T CB 2.565 71.508 68.868 0.124 0.000 1.225 319 T HN 0.093 nan 8.240 nan 0.000 0.515 320 V N 0.600 120.541 119.914 0.045 0.000 2.487 320 V HA 0.784 4.904 4.120 -0.000 0.000 0.298 320 V C 0.689 176.391 176.094 -0.654 0.000 1.028 320 V CA -0.717 61.339 62.300 -0.407 0.000 0.860 320 V CB 1.530 33.068 31.823 -0.476 0.000 0.991 320 V HN 1.298 nan 8.190 nan 0.000 0.427 321 G N 2.926 111.156 108.800 -0.949 0.000 2.367 321 G HA2 0.731 4.691 3.960 -0.000 0.000 0.314 321 G HA3 0.731 4.691 3.960 -0.000 0.000 0.314 321 G C -1.347 172.772 174.900 -1.303 0.000 1.130 321 G CA -0.258 44.148 45.100 -1.157 0.000 0.864 321 G HN 0.398 nan 8.290 nan 0.000 0.486 322 F N 0.371 120.030 119.950 -0.485 0.000 2.565 322 F HA 0.776 5.303 4.527 -0.001 0.000 0.313 322 F C 0.329 176.055 175.800 -0.124 0.000 1.091 322 F CA -0.696 57.114 58.000 -0.316 0.000 0.915 322 F CB 2.755 41.476 39.000 -0.465 0.000 1.208 322 F HN 0.753 nan 8.300 nan 0.000 0.453 323 A N 1.845 124.803 122.820 0.230 0.000 2.604 323 A HA 0.748 5.068 4.320 -0.000 0.000 0.295 323 A C -1.784 176.015 177.584 0.359 0.000 1.067 323 A CA -0.812 51.369 52.037 0.239 0.000 0.683 323 A CB 1.039 19.988 19.000 -0.086 0.000 1.281 323 A HN 0.614 nan 8.150 nan 0.000 0.407 324 L N 1.421 122.800 121.223 0.260 0.000 2.490 324 L HA 0.430 4.769 4.340 -0.000 0.000 0.274 324 L C 1.115 178.089 176.870 0.173 0.000 1.201 324 L CA 0.999 55.881 54.840 0.070 0.000 0.869 324 L CB 0.449 42.526 42.059 0.030 0.000 1.123 324 L HN 0.881 nan 8.230 nan 0.000 0.484 325 A N 4.460 127.352 122.820 0.120 0.000 2.322 325 A HA 0.446 4.766 4.320 -0.000 0.000 0.269 325 A C 0.301 178.019 177.584 0.224 0.000 1.094 325 A CA -0.510 51.688 52.037 0.269 0.000 0.807 325 A CB 0.384 19.528 19.000 0.241 0.000 1.047 325 A HN 0.622 nan 8.150 nan 0.000 0.487 326 K N 1.046 121.619 120.400 0.288 0.000 2.148 326 K HA 0.282 4.601 4.320 -0.000 0.000 0.239 326 K C -0.016 176.720 176.600 0.226 0.000 1.018 326 K CA -0.437 55.948 56.287 0.163 0.000 0.923 326 K CB 0.453 32.976 32.500 0.038 0.000 1.117 326 K HN 0.925 nan 8.250 nan 0.000 0.477 327 N N 0.000 118.777 118.700 0.129 0.000 1.763 327 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 327 N CA 0.000 53.131 53.050 0.136 0.000 0.885 327 N CB 0.000 38.613 38.487 0.211 0.000 1.341 327 N HN 0.000 nan 8.380 nan 0.000 0.667