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 1hv8_1_A DATA FIRST_RESID 3 DATA SEQUENCE VEYXNFNELN LSDNILNAIR NKGFEKPTDI QXKVIPLFLN DEYNIVAQAR DATA SEQUENCE TGSGKTASFA IPLIELVNEN NGIEAIILTP TRELAIQVAD EIESLKGNKN DATA SEQUENCE LKIAKIYGGK AIYPQIKALK NANIVVGTPG RILDHINRGT LNLKNVKYFI DATA SEQUENCE LDEADEXLNX GFIKDVEKIL NACNKDKRIL LFSATXPREI LNLAKKYXGD DATA SEQUENCE YSFIKAKINA NIEQSYVEVN ENERFEALCR LLKNKEFYGL VFCKTKRDTK DATA SEQUENCE ELASXLRDIG FKAGAIHGDL SQSQREKVIR LFKQKKIRIL IATDVXSRGI DATA SEQUENCE DVNDLNCVIN YHLPQNPESY XHRIGRTGRA GKKGKAISII NRREYKKLRY DATA SEQUENCE IERAXKLKIK KLK 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.015 176.094 -0.131 0.000 1.182 3 V CA 0.000 62.205 62.300 -0.159 0.000 1.235 3 V CB 0.000 31.736 31.823 -0.144 0.000 1.184 4 E N 3.387 123.513 120.200 -0.123 0.000 2.731 4 E HA 0.367 4.717 4.350 0.000 0.000 0.248 4 E C -0.960 175.670 176.600 0.050 0.000 1.084 4 E CA -0.346 56.033 56.400 -0.035 0.000 0.776 4 E CB 1.827 31.523 29.700 -0.006 0.000 1.404 4 E HN 0.661 nan 8.360 nan 0.000 0.395 8 F N 1.839 121.739 119.950 -0.084 0.000 2.154 8 F HA -0.231 4.296 4.527 0.000 0.000 0.301 8 F C 2.287 178.008 175.800 -0.132 0.000 1.087 8 F CA 1.897 59.844 58.000 -0.089 0.000 1.274 8 F CB -0.312 38.660 39.000 -0.048 0.000 1.009 8 F HN 0.609 nan 8.300 nan 0.000 0.485 9 N N 0.610 119.348 118.700 0.062 0.000 2.149 9 N HA -0.230 4.510 4.740 0.000 0.000 0.188 9 N C 1.133 176.564 175.510 -0.131 0.000 1.019 9 N CA 1.727 54.763 53.050 -0.024 0.000 0.857 9 N CB -1.156 37.318 38.487 -0.022 0.000 0.997 9 N HN 0.375 nan 8.380 nan 0.000 0.426 10 E N -0.262 119.766 120.200 -0.288 0.000 2.510 10 E HA 0.021 4.372 4.350 0.000 0.000 0.202 10 E C -0.007 176.232 176.600 -0.601 0.000 1.072 10 E CA 0.136 56.187 56.400 -0.582 0.000 0.883 10 E CB -0.057 28.981 29.700 -1.105 0.000 0.818 10 E HN 0.458 nan 8.360 nan 0.000 0.548 11 L N 0.216 121.270 121.223 -0.282 0.000 2.358 11 L HA 0.206 4.546 4.340 0.000 0.000 0.268 11 L C 0.784 177.646 176.870 -0.015 0.000 1.032 11 L CA -0.670 54.119 54.840 -0.086 0.000 0.805 11 L CB 0.833 42.863 42.059 -0.047 0.000 1.253 11 L HN -0.161 nan 8.230 nan 0.000 0.452 12 N N 1.155 119.872 118.700 0.028 0.000 2.581 12 N HA 0.125 4.865 4.740 0.000 0.000 0.230 12 N C -0.650 174.857 175.510 -0.005 0.000 1.310 12 N CA 0.093 53.153 53.050 0.018 0.000 0.886 12 N CB -0.453 38.051 38.487 0.029 0.000 1.205 12 N HN 0.319 nan 8.380 nan 0.000 0.488 13 L N 0.206 121.424 121.223 -0.008 0.000 2.350 13 L HA 0.273 4.613 4.340 0.000 0.000 0.275 13 L C 1.193 178.050 176.870 -0.022 0.000 1.099 13 L CA -0.791 54.039 54.840 -0.017 0.000 0.808 13 L CB 1.081 43.144 42.059 0.007 0.000 1.149 13 L HN 0.214 nan 8.230 nan 0.000 0.442 14 S N 0.659 116.339 115.700 -0.033 0.000 2.634 14 S HA 0.036 4.506 4.470 0.000 0.000 0.254 14 S C 0.510 175.091 174.600 -0.032 0.000 1.299 14 S CA -0.308 57.873 58.200 -0.032 0.000 0.974 14 S CB 0.720 63.897 63.200 -0.038 0.000 1.001 14 S HN 0.655 nan 8.310 nan 0.000 0.584 15 D N 0.383 120.765 120.400 -0.030 0.000 2.259 15 D HA -0.052 4.588 4.640 0.000 0.000 0.216 15 D C 1.827 178.103 176.300 -0.040 0.000 0.961 15 D CA 1.034 55.015 54.000 -0.031 0.000 0.878 15 D CB -0.717 40.068 40.800 -0.025 0.000 1.009 15 D HN 0.674 nan 8.370 nan 0.000 0.490 16 N N 2.109 120.785 118.700 -0.040 0.000 2.094 16 N HA -0.183 4.557 4.740 0.000 0.000 0.191 16 N C 2.021 177.495 175.510 -0.060 0.000 1.023 16 N CA 1.625 54.648 53.050 -0.045 0.000 0.857 16 N CB -0.378 38.085 38.487 -0.041 0.000 1.013 16 N HN 0.393 nan 8.380 nan 0.000 0.426 17 I N -2.763 117.766 120.570 -0.068 0.000 2.494 17 I HA 0.064 4.235 4.170 0.000 0.000 0.250 17 I C 1.982 178.036 176.117 -0.106 0.000 1.112 17 I CA 0.605 61.849 61.300 -0.093 0.000 1.438 17 I CB -0.467 37.473 38.000 -0.099 0.000 1.111 17 I HN 0.039 nan 8.210 nan 0.000 0.431 18 L N 1.724 122.900 121.223 -0.079 0.000 2.642 18 L HA -0.120 4.220 4.340 0.000 0.000 0.236 18 L C 2.072 178.888 176.870 -0.091 0.000 1.169 18 L CA 0.760 55.553 54.840 -0.078 0.000 0.851 18 L CB -0.645 41.393 42.059 -0.035 0.000 0.968 18 L HN 0.497 nan 8.230 nan 0.000 0.453 19 N N -0.335 118.314 118.700 -0.086 0.000 2.420 19 N HA -0.027 4.713 4.740 0.000 0.000 0.185 19 N C 1.779 177.236 175.510 -0.089 0.000 1.033 19 N CA 1.086 54.091 53.050 -0.075 0.000 0.879 19 N CB 0.168 38.621 38.487 -0.057 0.000 1.071 19 N HN 0.263 nan 8.380 nan 0.000 0.437 20 A N 1.893 124.654 122.820 -0.097 0.000 2.070 20 A HA -0.065 4.255 4.320 0.000 0.000 0.220 20 A C 2.236 179.742 177.584 -0.130 0.000 1.159 20 A CA 1.149 53.126 52.037 -0.099 0.000 0.656 20 A CB -0.771 18.167 19.000 -0.103 0.000 0.800 20 A HN 0.599 nan 8.150 nan 0.000 0.453 21 I N -4.123 116.325 120.570 -0.203 0.000 2.406 21 I HA -0.081 4.089 4.170 0.000 0.000 0.249 21 I C 2.096 178.097 176.117 -0.194 0.000 1.122 21 I CA 0.844 61.962 61.300 -0.304 0.000 1.431 21 I CB -0.405 37.261 38.000 -0.558 0.000 1.087 21 I HN 0.001 nan 8.210 nan 0.000 0.424 22 R N 1.540 121.932 120.500 -0.181 0.000 2.148 22 R HA -0.077 4.263 4.340 0.000 0.000 0.223 22 R C 1.863 178.124 176.300 -0.064 0.000 1.088 22 R CA 1.457 57.485 56.100 -0.120 0.000 0.985 22 R CB -1.386 28.858 30.300 -0.094 0.000 0.880 22 R HN 0.565 nan 8.270 nan 0.000 0.451 23 N N 1.509 120.175 118.700 -0.057 0.000 2.047 23 N HA -0.183 4.557 4.740 0.000 0.000 0.193 23 N C 1.563 177.072 175.510 -0.001 0.000 1.055 23 N CA 1.493 54.523 53.050 -0.033 0.000 0.847 23 N CB -0.152 38.311 38.487 -0.039 0.000 1.038 23 N HN -0.132 nan 8.380 nan 0.000 0.427 24 K N -1.011 119.411 120.400 0.036 0.000 2.366 24 K HA -0.049 4.271 4.320 0.000 0.000 0.202 24 K C 0.940 177.592 176.600 0.087 0.000 1.045 24 K CA 1.552 57.901 56.287 0.102 0.000 0.934 24 K CB -0.537 32.085 32.500 0.203 0.000 0.746 24 K HN 0.533 nan 8.250 nan 0.000 0.470 25 G N -1.822 107.009 108.800 0.053 0.000 2.480 25 G HA2 -0.181 3.779 3.960 0.000 0.000 0.193 25 G HA3 -0.181 3.779 3.960 0.000 0.000 0.193 25 G C -0.116 174.712 174.900 -0.119 0.000 1.004 25 G CA -0.175 44.884 45.100 -0.069 0.000 0.696 25 G HN 0.130 nan 8.290 nan 0.000 0.478 26 F N 3.331 123.179 119.950 -0.170 0.000 2.574 26 F HA 0.304 4.832 4.527 0.000 0.000 0.332 26 F C 1.690 177.307 175.800 -0.306 0.000 1.289 26 F CA 0.330 58.185 58.000 -0.242 0.000 1.029 26 F CB 0.315 39.056 39.000 -0.433 0.000 1.346 26 F HN 0.084 nan 8.300 nan 0.000 0.647 27 E N 1.014 121.211 120.200 -0.005 0.000 2.024 27 E HA -0.019 4.331 4.350 0.000 0.000 0.190 27 E C 0.687 177.414 176.600 0.213 0.000 0.974 27 E CA 0.797 57.218 56.400 0.034 0.000 0.810 27 E CB 0.044 29.751 29.700 0.012 0.000 0.775 27 E HN 0.222 nan 8.360 nan 0.000 0.453 28 K N 0.931 121.480 120.400 0.248 0.000 2.156 28 K HA 0.345 4.666 4.320 0.000 0.000 0.254 28 K C -2.541 174.310 176.600 0.417 0.000 0.950 28 K CA -2.470 53.992 56.287 0.292 0.000 0.849 28 K CB 1.540 34.118 32.500 0.130 0.000 1.100 28 K HN -0.183 nan 8.250 nan 0.000 0.434 29 P HA 0.220 nan 4.420 nan 0.000 0.279 29 P C -0.991 176.353 177.300 0.073 0.000 1.282 29 P CA -0.555 62.555 63.100 0.016 0.000 0.788 29 P CB 0.689 32.122 31.700 -0.446 0.000 1.139 30 T N -4.205 110.392 114.554 0.071 0.000 2.942 30 T HA 0.293 4.643 4.350 0.000 0.000 0.289 30 T C 0.844 175.571 174.700 0.046 0.000 1.044 30 T CA -0.446 61.699 62.100 0.074 0.000 1.023 30 T CB 1.009 69.941 68.868 0.106 0.000 1.123 30 T HN 0.221 nan 8.240 nan 0.000 0.512 31 D N 0.423 120.851 120.400 0.048 0.000 2.154 31 D HA -0.162 4.479 4.640 0.000 0.000 0.190 31 D C 1.752 178.079 176.300 0.045 0.000 1.003 31 D CA 1.763 55.786 54.000 0.039 0.000 0.849 31 D CB -0.392 40.432 40.800 0.041 0.000 0.942 31 D HN 0.655 nan 8.370 nan 0.000 0.446 32 I N 0.245 120.857 120.570 0.069 0.000 2.127 32 I HA -0.250 3.921 4.170 0.000 0.000 0.241 32 I C 1.587 177.764 176.117 0.100 0.000 1.075 32 I CA 0.886 62.243 61.300 0.096 0.000 1.334 32 I CB -0.506 37.581 38.000 0.145 0.000 1.040 32 I HN 0.142 nan 8.210 nan 0.000 0.405 36 V N 1.606 121.569 119.914 0.081 0.000 2.599 36 V HA 0.021 4.141 4.120 0.000 0.000 0.237 36 V C 2.007 178.210 176.094 0.182 0.000 1.081 36 V CA 0.842 63.219 62.300 0.128 0.000 1.107 36 V CB -0.109 31.836 31.823 0.203 0.000 0.808 36 V HN 0.169 nan 8.190 nan 0.000 0.486 37 I N 0.856 121.531 120.570 0.174 0.000 2.181 37 I HA -0.257 3.913 4.170 0.000 0.000 0.247 37 I C -0.368 175.828 176.117 0.133 0.000 1.081 37 I CA 2.067 63.463 61.300 0.160 0.000 1.340 37 I CB -1.634 36.410 38.000 0.073 0.000 1.036 37 I HN 0.369 nan 8.210 nan 0.000 0.417 38 P HA -0.143 nan 4.420 nan 0.000 0.214 38 P C 2.060 179.417 177.300 0.095 0.000 1.162 38 P CA 1.386 64.544 63.100 0.096 0.000 0.879 38 P CB 0.040 31.787 31.700 0.079 0.000 0.786 39 L N -2.170 119.110 121.223 0.094 0.000 2.083 39 L HA -0.159 4.181 4.340 0.000 0.000 0.209 39 L C 2.413 179.398 176.870 0.192 0.000 1.083 39 L CA 1.393 56.286 54.840 0.088 0.000 0.752 39 L CB -0.603 41.483 42.059 0.045 0.000 0.899 39 L HN -0.013 nan 8.230 nan 0.000 0.433 40 F N -0.623 119.350 119.950 0.040 0.000 2.146 40 F HA -0.269 4.258 4.527 0.000 0.000 0.298 40 F C 2.286 178.103 175.800 0.028 0.000 1.096 40 F CA 0.524 58.552 58.000 0.047 0.000 1.275 40 F CB 0.302 39.338 39.000 0.060 0.000 1.008 40 F HN 0.010 nan 8.300 nan 0.000 0.480 41 L N 1.146 122.461 121.223 0.154 0.000 2.027 41 L HA -0.224 4.116 4.340 0.000 0.000 0.206 41 L C 1.870 178.783 176.870 0.071 0.000 1.074 41 L CA 1.628 56.471 54.840 0.005 0.000 0.745 41 L CB -1.568 40.489 42.059 -0.003 0.000 0.898 41 L HN 0.062 nan 8.230 nan 0.000 0.433 42 N N 0.094 118.849 118.700 0.091 0.000 2.258 42 N HA -0.231 4.509 4.740 0.000 0.000 0.187 42 N C 0.361 175.934 175.510 0.105 0.000 1.012 42 N CA 1.041 54.134 53.050 0.072 0.000 0.870 42 N CB -0.194 38.316 38.487 0.038 0.000 0.977 42 N HN 0.282 nan 8.380 nan 0.000 0.434 43 D N -0.557 119.948 120.400 0.175 0.000 2.692 43 D HA -0.228 4.412 4.640 0.000 0.000 0.233 43 D C 0.519 176.935 176.300 0.193 0.000 1.172 43 D CA 0.593 54.735 54.000 0.238 0.000 0.636 43 D CB -0.765 40.182 40.800 0.246 0.000 1.028 43 D HN 0.580 nan 8.370 nan 0.000 0.419 44 E N -1.137 119.153 120.200 0.150 0.000 2.035 44 E HA 0.028 4.378 4.350 0.000 0.000 0.191 44 E C 0.671 177.517 176.600 0.410 0.000 0.966 44 E CA 0.445 56.939 56.400 0.157 0.000 0.823 44 E CB 0.458 30.103 29.700 -0.091 0.000 0.791 44 E HN 0.468 nan 8.360 nan 0.000 0.459 45 Y N -0.301 120.047 120.300 0.081 0.000 2.772 45 Y HA 0.324 4.874 4.550 0.000 0.000 0.324 45 Y C 0.476 176.424 175.900 0.079 0.000 1.169 45 Y CA -1.895 56.250 58.100 0.076 0.000 1.198 45 Y CB 0.735 39.234 38.460 0.066 0.000 1.402 45 Y HN -0.032 nan 8.280 nan 0.000 0.577 46 N N 0.617 119.480 118.700 0.271 0.000 2.463 46 N HA 0.433 5.173 4.740 0.000 0.000 0.270 46 N C -1.139 174.451 175.510 0.134 0.000 1.205 46 N CA -0.062 53.082 53.050 0.156 0.000 0.974 46 N CB 1.029 39.605 38.487 0.148 0.000 1.197 46 N HN 0.390 nan 8.380 nan 0.000 0.504 47 I N 0.622 121.177 120.570 -0.025 0.000 2.466 47 I HA 0.260 4.430 4.170 0.000 0.000 0.289 47 I C -0.692 175.258 176.117 -0.278 0.000 1.026 47 I CA -0.867 60.361 61.300 -0.120 0.000 1.078 47 I CB 2.107 39.980 38.000 -0.211 0.000 1.249 47 I HN -0.061 nan 8.210 nan 0.000 0.429 48 V N 5.538 125.274 119.914 -0.298 0.000 2.304 48 V HA 0.579 4.700 4.120 0.000 0.000 0.278 48 V C 0.246 175.967 176.094 -0.622 0.000 1.018 48 V CA -0.396 61.642 62.300 -0.437 0.000 0.814 48 V CB 1.298 32.885 31.823 -0.393 0.000 1.021 48 V HN 0.819 nan 8.190 nan 0.000 0.440 49 A N 4.442 126.846 122.820 -0.692 0.000 2.288 49 A HA 0.703 5.023 4.320 0.000 0.000 0.320 49 A C -0.273 177.059 177.584 -0.420 0.000 1.217 49 A CA -0.557 51.097 52.037 -0.638 0.000 0.840 49 A CB 1.040 19.623 19.000 -0.694 0.000 1.179 49 A HN 0.783 nan 8.150 nan 0.000 0.504 50 Q N 2.026 121.613 119.800 -0.355 0.000 2.398 50 Q HA 0.606 4.946 4.340 0.000 0.000 0.251 50 Q C -0.775 175.215 176.000 -0.017 0.000 0.999 50 Q CA -0.322 55.406 55.803 -0.125 0.000 0.874 50 Q CB 0.873 29.575 28.738 -0.060 0.000 1.215 50 Q HN 0.941 nan 8.270 nan 0.000 0.470 51 A N 4.736 127.598 122.820 0.070 0.000 2.408 51 A HA 0.519 4.839 4.320 0.000 0.000 0.295 51 A C -0.919 176.726 177.584 0.101 0.000 1.040 51 A CA -0.843 51.257 52.037 0.106 0.000 0.707 51 A CB 1.125 20.234 19.000 0.183 0.000 1.235 51 A HN 0.867 nan 8.150 nan 0.000 0.418 52 R N 1.271 121.810 120.500 0.064 0.000 2.623 52 R HA 0.284 4.624 4.340 0.000 0.000 0.271 52 R C 0.467 176.809 176.300 0.070 0.000 1.043 52 R CA 0.607 56.732 56.100 0.042 0.000 1.083 52 R CB 0.270 30.573 30.300 0.004 0.000 0.974 52 R HN 0.800 nan 8.270 nan 0.000 0.436 53 T N -0.545 114.048 114.554 0.065 0.000 2.793 53 T HA 0.312 4.662 4.350 0.000 0.000 0.289 53 T C 0.956 175.747 174.700 0.153 0.000 0.956 53 T CA 0.160 62.329 62.100 0.116 0.000 1.177 53 T CB 0.787 69.724 68.868 0.115 0.000 0.897 53 T HN 0.847 nan 8.240 nan 0.000 0.533 54 G N 2.246 111.150 108.800 0.174 0.000 2.338 54 G HA2 0.017 3.977 3.960 0.000 0.000 0.115 54 G HA3 0.017 3.977 3.960 0.000 0.000 0.115 54 G C 0.261 175.231 174.900 0.117 0.000 1.053 54 G CA -0.014 45.193 45.100 0.179 0.000 0.733 54 G HN 1.653 nan 8.290 nan 0.000 0.482 55 S N -1.558 114.207 115.700 0.108 0.000 2.911 55 S HA 0.517 4.987 4.470 0.000 0.000 0.261 55 S C 1.572 176.240 174.600 0.114 0.000 1.021 55 S CA 1.034 59.294 58.200 0.100 0.000 1.222 55 S CB 0.903 64.160 63.200 0.096 0.000 1.171 55 S HN 2.222 nan 8.310 nan 0.000 0.669 56 G N 2.230 111.101 108.800 0.117 0.000 2.144 56 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 56 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 56 G C 0.756 175.722 174.900 0.110 0.000 0.988 56 G CA 0.301 45.494 45.100 0.155 0.000 0.659 56 G HN 0.435 nan 8.290 nan 0.000 0.522 57 K N -0.144 120.303 120.400 0.078 0.000 2.015 57 K HA -0.195 4.125 4.320 0.000 0.000 0.220 57 K C 2.509 179.023 176.600 -0.143 0.000 1.055 57 K CA 2.260 58.550 56.287 0.006 0.000 0.951 57 K CB -0.663 31.819 32.500 -0.029 0.000 0.725 57 K HN 0.374 nan 8.250 nan 0.000 0.449 58 T N 0.983 115.427 114.554 -0.183 0.000 2.802 58 T HA -0.202 4.148 4.350 0.000 0.000 0.269 58 T C 1.891 176.165 174.700 -0.710 0.000 1.062 58 T CA 1.453 63.224 62.100 -0.548 0.000 1.133 58 T CB -0.270 68.440 68.868 -0.263 0.000 0.852 58 T HN 0.415 nan 8.240 nan 0.000 0.485 59 A N 1.232 123.874 122.820 -0.296 0.000 1.874 59 A HA 0.040 4.360 4.320 0.000 0.000 0.214 59 A C 2.580 180.053 177.584 -0.185 0.000 1.189 59 A CA 1.399 53.277 52.037 -0.264 0.000 0.615 59 A CB -0.816 18.155 19.000 -0.048 0.000 0.830 59 A HN 0.412 nan 8.150 nan 0.000 0.443 60 S N 0.195 115.878 115.700 -0.028 0.000 2.390 60 S HA -0.293 4.178 4.470 0.000 0.000 0.234 60 S C 1.648 176.414 174.600 0.277 0.000 1.063 60 S CA 2.283 60.581 58.200 0.162 0.000 1.108 60 S CB -0.754 62.633 63.200 0.313 0.000 0.975 60 S HN 0.885 nan 8.310 nan 0.000 0.442 61 F N 0.782 120.827 119.950 0.159 0.000 2.446 61 F HA 0.569 5.097 4.527 0.000 0.000 0.292 61 F C 2.222 178.129 175.800 0.178 0.000 1.096 61 F CA 0.191 58.385 58.000 0.324 0.000 1.438 61 F CB -0.824 38.312 39.000 0.226 0.000 1.107 61 F HN 0.134 nan 8.300 nan 0.000 0.546 62 A N 1.631 124.139 122.820 -0.521 0.000 1.930 62 A HA -0.011 4.309 4.320 0.000 0.000 0.217 62 A C 2.269 179.722 177.584 -0.218 0.000 1.175 62 A CA 1.692 53.512 52.037 -0.362 0.000 0.627 62 A CB -1.111 17.562 19.000 -0.545 0.000 0.815 62 A HN 0.524 nan 8.150 nan 0.000 0.443 63 I N -0.184 120.259 120.570 -0.211 0.000 2.094 63 I HA -0.143 4.027 4.170 0.000 0.000 0.234 63 I C -0.570 175.433 176.117 -0.190 0.000 1.063 63 I CA 1.365 62.559 61.300 -0.177 0.000 1.328 63 I CB -1.147 36.791 38.000 -0.104 0.000 1.058 63 I HN 0.164 nan 8.210 nan 0.000 0.400 64 P HA -0.179 nan 4.420 nan 0.000 0.218 64 P C 1.698 178.612 177.300 -0.644 0.000 1.146 64 P CA 1.149 63.960 63.100 -0.481 0.000 0.813 64 P CB 0.068 31.346 31.700 -0.703 0.000 0.778 65 L N -0.683 120.267 121.223 -0.455 0.000 1.994 65 L HA -0.125 4.215 4.340 0.000 0.000 0.208 65 L C 2.197 178.944 176.870 -0.205 0.000 1.071 65 L CA 1.759 56.414 54.840 -0.308 0.000 0.745 65 L CB -1.176 40.891 42.059 0.013 0.000 0.892 65 L HN -0.114 nan 8.230 nan 0.000 0.431 66 I N -0.765 119.713 120.570 -0.153 0.000 2.423 66 I HA -0.266 3.904 4.170 0.000 0.000 0.254 66 I C 2.366 178.413 176.117 -0.116 0.000 1.151 66 I CA 1.102 62.336 61.300 -0.111 0.000 1.421 66 I CB -0.248 37.684 38.000 -0.114 0.000 1.079 66 I HN 0.344 nan 8.210 nan 0.000 0.431 67 E N 1.382 121.483 120.200 -0.166 0.000 2.072 67 E HA -0.121 4.229 4.350 0.000 0.000 0.190 67 E C 2.006 178.528 176.600 -0.129 0.000 0.982 67 E CA 1.338 57.650 56.400 -0.146 0.000 0.803 67 E CB -0.045 29.549 29.700 -0.177 0.000 0.755 67 E HN 0.458 nan 8.360 nan 0.000 0.453 68 L N -0.304 120.803 121.223 -0.193 0.000 2.513 68 L HA 0.223 4.563 4.340 0.000 0.000 0.222 68 L C 0.151 177.047 176.870 0.045 0.000 1.096 68 L CA -0.259 54.519 54.840 -0.105 0.000 0.857 68 L CB 0.541 42.455 42.059 -0.242 0.000 1.026 68 L HN -0.124 nan 8.230 nan 0.000 0.469 69 V N 1.900 121.828 119.914 0.023 0.000 2.455 69 V HA 0.075 4.195 4.120 0.000 0.000 0.273 69 V C 0.285 176.421 176.094 0.070 0.000 1.045 69 V CA -0.487 61.885 62.300 0.120 0.000 0.976 69 V CB 0.587 32.474 31.823 0.107 0.000 0.993 69 V HN 0.271 nan 8.190 nan 0.000 0.475 70 N N 4.419 123.168 118.700 0.082 0.000 2.497 70 N HA 0.045 4.785 4.740 0.000 0.000 0.268 70 N C 1.127 176.659 175.510 0.037 0.000 1.171 70 N CA -0.095 52.984 53.050 0.049 0.000 0.948 70 N CB 1.225 39.741 38.487 0.047 0.000 1.069 70 N HN 0.826 nan 8.380 nan 0.000 0.460 71 E N 1.038 121.251 120.200 0.022 0.000 2.502 71 E HA -0.014 4.336 4.350 0.000 0.000 0.194 71 E C 0.067 176.675 176.600 0.014 0.000 1.062 71 E CA 0.449 56.858 56.400 0.015 0.000 0.867 71 E CB 0.114 29.817 29.700 0.004 0.000 0.888 71 E HN 0.403 nan 8.360 nan 0.000 0.510 72 N N 0.599 119.309 118.700 0.017 0.000 2.415 72 N HA -0.018 4.723 4.740 0.000 0.000 0.174 72 N C 0.834 176.354 175.510 0.017 0.000 1.048 72 N CA 0.070 53.129 53.050 0.014 0.000 0.895 72 N CB -0.035 38.460 38.487 0.013 0.000 1.036 72 N HN 0.149 nan 8.380 nan 0.000 0.449 73 N N 0.662 119.376 118.700 0.023 0.000 2.254 73 N HA 0.062 4.802 4.740 0.000 0.000 0.272 73 N C 0.947 176.471 175.510 0.023 0.000 1.295 73 N CA 0.541 53.605 53.050 0.023 0.000 0.934 73 N CB 0.096 38.600 38.487 0.029 0.000 1.033 73 N HN 0.078 nan 8.380 nan 0.000 0.467 74 G N -0.156 108.660 108.800 0.026 0.000 3.374 74 G HA2 0.376 4.336 3.960 0.000 0.000 0.200 74 G HA3 0.376 4.336 3.960 0.000 0.000 0.200 74 G C -0.118 174.803 174.900 0.036 0.000 1.801 74 G CA -0.355 44.761 45.100 0.026 0.000 0.842 74 G HN 0.477 nan 8.290 nan 0.000 0.688 75 I N 1.768 122.361 120.570 0.039 0.000 2.291 75 I HA 0.222 4.392 4.170 0.000 0.000 0.292 75 I C 0.537 176.691 176.117 0.061 0.000 1.064 75 I CA 0.042 61.373 61.300 0.052 0.000 1.269 75 I CB 1.448 39.479 38.000 0.052 0.000 1.418 75 I HN 0.490 nan 8.210 nan 0.000 0.485 76 E N 4.977 125.228 120.200 0.084 0.000 2.472 76 E HA 0.280 4.630 4.350 0.000 0.000 0.196 76 E C 0.312 177.015 176.600 0.171 0.000 1.033 76 E CA -0.008 56.455 56.400 0.106 0.000 0.886 76 E CB 0.844 30.630 29.700 0.144 0.000 0.944 76 E HN 0.714 nan 8.360 nan 0.000 0.492 77 A N 1.087 124.005 122.820 0.164 0.000 2.589 77 A HA 0.640 4.960 4.320 0.000 0.000 0.296 77 A C -1.217 176.419 177.584 0.087 0.000 1.062 77 A CA -0.635 51.517 52.037 0.191 0.000 0.686 77 A CB 1.235 20.400 19.000 0.274 0.000 1.282 77 A HN 0.051 nan 8.150 nan 0.000 0.404 78 I N 1.467 122.037 120.570 0.000 0.000 2.509 78 I HA 0.512 4.683 4.170 0.000 0.000 0.293 78 I C -1.009 174.925 176.117 -0.304 0.000 1.020 78 I CA -0.538 60.672 61.300 -0.150 0.000 1.088 78 I CB 2.081 39.940 38.000 -0.235 0.000 1.267 78 I HN 0.508 nan 8.210 nan 0.000 0.430 79 I N 6.722 127.157 120.570 -0.226 0.000 2.493 79 I HA 0.329 4.499 4.170 0.000 0.000 0.279 79 I C -0.528 175.462 176.117 -0.212 0.000 1.045 79 I CA -0.383 60.776 61.300 -0.235 0.000 1.106 79 I CB 1.332 39.292 38.000 -0.067 0.000 1.216 79 I HN 0.279 nan 8.210 nan 0.000 0.459 80 L N 5.925 126.973 121.223 -0.291 0.000 2.371 80 L HA 0.603 4.943 4.340 0.000 0.000 0.272 80 L C 0.364 177.161 176.870 -0.123 0.000 1.124 80 L CA -0.176 54.547 54.840 -0.196 0.000 0.816 80 L CB 1.296 43.233 42.059 -0.202 0.000 1.129 80 L HN 0.605 nan 8.230 nan 0.000 0.448 81 T N -1.477 113.029 114.554 -0.080 0.000 2.883 81 T HA 0.402 4.752 4.350 0.000 0.000 0.301 81 T C -2.436 172.265 174.700 0.002 0.000 1.158 81 T CA -1.566 60.521 62.100 -0.021 0.000 1.007 81 T CB 2.153 71.025 68.868 0.007 0.000 1.186 81 T HN 0.195 nan 8.240 nan 0.000 0.499 82 P HA 0.068 nan 4.420 nan 0.000 0.216 82 P C 0.834 178.257 177.300 0.205 0.000 1.153 82 P CA 1.070 64.302 63.100 0.221 0.000 0.844 82 P CB -0.061 31.749 31.700 0.183 0.000 0.787 83 T N -3.841 110.766 114.554 0.090 0.000 2.927 83 T HA 0.422 4.772 4.350 0.000 0.000 0.286 83 T C 1.141 175.809 174.700 -0.053 0.000 1.040 83 T CA -0.912 61.208 62.100 0.033 0.000 1.010 83 T CB 2.003 70.885 68.868 0.023 0.000 1.177 83 T HN 0.038 nan 8.240 nan 0.000 0.546 84 R N 0.418 120.814 120.500 -0.174 0.000 2.100 84 R HA 0.098 4.438 4.340 0.000 0.000 0.220 84 R C 2.029 178.186 176.300 -0.238 0.000 1.091 84 R CA 1.044 56.892 56.100 -0.419 0.000 0.986 84 R CB -0.619 29.146 30.300 -0.892 0.000 0.888 84 R HN 0.827 nan 8.270 nan 0.000 0.444 85 E N 1.110 121.223 120.200 -0.145 0.000 2.070 85 E HA -0.235 4.115 4.350 0.000 0.000 0.197 85 E C 1.901 178.490 176.600 -0.018 0.000 1.004 85 E CA 1.445 57.806 56.400 -0.064 0.000 0.805 85 E CB -0.044 29.640 29.700 -0.026 0.000 0.744 85 E HN 0.342 nan 8.360 nan 0.000 0.451 86 L N 0.527 121.750 121.223 -0.000 0.000 2.156 86 L HA 0.061 4.401 4.340 0.000 0.000 0.208 86 L C 2.194 179.088 176.870 0.040 0.000 1.095 86 L CA 1.892 56.751 54.840 0.032 0.000 0.770 86 L CB -0.692 41.396 42.059 0.048 0.000 0.914 86 L HN 0.218 nan 8.230 nan 0.000 0.439 87 A N 0.048 122.888 122.820 0.033 0.000 1.877 87 A HA -0.198 4.122 4.320 0.000 0.000 0.216 87 A C 2.250 179.892 177.584 0.098 0.000 1.186 87 A CA 2.225 54.311 52.037 0.082 0.000 0.620 87 A CB -0.836 18.250 19.000 0.144 0.000 0.822 87 A HN 0.487 nan 8.150 nan 0.000 0.443 88 I N -0.686 119.937 120.570 0.088 0.000 2.179 88 I HA -0.309 3.861 4.170 0.000 0.000 0.242 88 I C 2.815 178.961 176.117 0.047 0.000 1.088 88 I CA 1.483 62.835 61.300 0.086 0.000 1.357 88 I CB -0.604 37.439 38.000 0.072 0.000 1.051 88 I HN 0.437 nan 8.210 nan 0.000 0.409 89 Q N 0.368 120.187 119.800 0.031 0.000 2.045 89 Q HA -0.209 4.131 4.340 0.000 0.000 0.206 89 Q C 2.484 178.492 176.000 0.013 0.000 0.991 89 Q CA 1.934 57.746 55.803 0.014 0.000 0.851 89 Q CB -0.324 28.418 28.738 0.007 0.000 0.911 89 Q HN 0.384 nan 8.270 nan 0.000 0.418 90 V N 0.945 120.881 119.914 0.035 0.000 2.287 90 V HA -0.321 3.799 4.120 0.000 0.000 0.248 90 V C 2.305 178.412 176.094 0.021 0.000 1.053 90 V CA 1.892 64.217 62.300 0.042 0.000 1.027 90 V CB -1.116 30.783 31.823 0.127 0.000 0.646 90 V HN 0.439 nan 8.190 nan 0.000 0.447 91 A N 0.165 123.009 122.820 0.040 0.000 1.859 91 A HA -0.296 4.024 4.320 0.000 0.000 0.217 91 A C 2.012 179.597 177.584 0.002 0.000 1.198 91 A CA 2.261 54.314 52.037 0.027 0.000 0.629 91 A CB -0.837 18.188 19.000 0.042 0.000 0.830 91 A HN 0.565 nan 8.150 nan 0.000 0.446 92 D N -0.765 119.638 120.400 0.005 0.000 2.104 92 D HA -0.188 4.452 4.640 0.000 0.000 0.194 92 D C 1.837 178.122 176.300 -0.024 0.000 0.994 92 D CA 1.639 55.636 54.000 -0.006 0.000 0.830 92 D CB -0.558 40.243 40.800 0.003 0.000 0.959 92 D HN 0.737 nan 8.370 nan 0.000 0.452 93 E N 0.084 120.264 120.200 -0.034 0.000 2.267 93 E HA -0.137 4.214 4.350 0.000 0.000 0.197 93 E C 2.093 178.627 176.600 -0.111 0.000 0.998 93 E CA 0.510 56.873 56.400 -0.061 0.000 0.830 93 E CB -0.025 29.630 29.700 -0.075 0.000 0.751 93 E HN 0.310 nan 8.360 nan 0.000 0.491 94 I N 0.616 121.128 120.570 -0.096 0.000 2.480 94 I HA -0.160 4.011 4.170 0.000 0.000 0.251 94 I C 2.222 178.291 176.117 -0.080 0.000 1.124 94 I CA 0.439 61.676 61.300 -0.105 0.000 1.444 94 I CB -0.233 37.728 38.000 -0.064 0.000 1.098 94 I HN 0.056 nan 8.210 nan 0.000 0.428 95 E N 1.219 121.387 120.200 -0.053 0.000 2.023 95 E HA -0.217 4.133 4.350 0.000 0.000 0.196 95 E C 2.165 178.735 176.600 -0.051 0.000 1.003 95 E CA 1.929 58.303 56.400 -0.042 0.000 0.809 95 E CB -0.523 29.161 29.700 -0.026 0.000 0.755 95 E HN 0.476 nan 8.360 nan 0.000 0.449 96 S N 0.261 115.932 115.700 -0.049 0.000 2.711 96 S HA -0.046 4.424 4.470 0.000 0.000 0.237 96 S C 1.383 175.934 174.600 -0.081 0.000 0.971 96 S CA 0.471 58.642 58.200 -0.047 0.000 0.964 96 S CB 0.018 63.206 63.200 -0.020 0.000 0.775 96 S HN 0.091 nan 8.310 nan 0.000 0.540 97 L N 0.153 121.311 121.223 -0.109 0.000 3.076 97 L HA 0.261 4.601 4.340 0.000 0.000 0.271 97 L C 2.142 178.940 176.870 -0.120 0.000 1.152 97 L CA 0.799 55.549 54.840 -0.149 0.000 0.996 97 L CB -0.454 41.467 42.059 -0.230 0.000 1.453 97 L HN 0.470 nan 8.230 nan 0.000 0.571 98 K N 0.446 120.791 120.400 -0.093 0.000 2.097 98 K HA 0.032 4.353 4.320 0.000 0.000 0.206 98 K C 1.418 177.980 176.600 -0.064 0.000 1.049 98 K CA 1.082 57.325 56.287 -0.075 0.000 0.933 98 K CB -0.074 32.392 32.500 -0.056 0.000 0.717 98 K HN 0.133 nan 8.250 nan 0.000 0.442 99 G N 1.915 110.680 108.800 -0.059 0.000 2.591 99 G HA2 -0.387 3.573 3.960 0.000 0.000 0.298 99 G HA3 -0.387 3.573 3.960 0.000 0.000 0.298 99 G C -0.089 174.788 174.900 -0.039 0.000 1.195 99 G CA 0.564 45.634 45.100 -0.049 0.000 0.989 99 G HN 0.458 nan 8.290 nan 0.000 0.551 100 N N 1.538 120.217 118.700 -0.036 0.000 2.441 100 N HA 0.311 5.051 4.740 0.000 0.000 0.225 100 N C 0.198 175.692 175.510 -0.027 0.000 1.208 100 N CA 0.783 53.816 53.050 -0.028 0.000 0.847 100 N CB 0.462 38.934 38.487 -0.026 0.000 1.121 100 N HN 0.551 nan 8.380 nan 0.000 0.479 101 K N 0.557 120.939 120.400 -0.030 0.000 2.394 101 K HA 0.261 4.581 4.320 0.000 0.000 0.260 101 K C -0.911 175.675 176.600 -0.023 0.000 0.967 101 K CA -0.682 55.589 56.287 -0.027 0.000 0.855 101 K CB 0.519 32.998 32.500 -0.034 0.000 1.101 101 K HN -0.125 nan 8.250 nan 0.000 0.433 102 N N 5.338 124.028 118.700 -0.017 0.000 2.807 102 N HA 0.151 4.891 4.740 0.000 0.000 0.259 102 N C -1.292 174.212 175.510 -0.010 0.000 1.149 102 N CA -0.130 52.912 53.050 -0.014 0.000 1.042 102 N CB -0.003 38.478 38.487 -0.011 0.000 1.367 102 N HN 0.510 nan 8.380 nan 0.000 0.516 103 L N 1.868 123.084 121.223 -0.012 0.000 2.295 103 L HA 0.390 4.730 4.340 0.000 0.000 0.285 103 L C 0.498 177.364 176.870 -0.006 0.000 1.035 103 L CA -0.799 54.038 54.840 -0.005 0.000 0.806 103 L CB 1.396 43.452 42.059 -0.007 0.000 1.214 103 L HN 0.270 nan 8.230 nan 0.000 0.426 104 K N 4.553 124.952 120.400 -0.002 0.000 2.211 104 K HA 0.541 4.861 4.320 0.000 0.000 0.275 104 K C -0.974 175.625 176.600 -0.002 0.000 1.024 104 K CA -0.443 55.840 56.287 -0.006 0.000 0.887 104 K CB 0.883 33.378 32.500 -0.008 0.000 1.084 104 K HN 0.522 nan 8.250 nan 0.000 0.463 105 I N 4.103 124.669 120.570 -0.007 0.000 2.390 105 I HA 0.256 4.426 4.170 0.000 0.000 0.283 105 I C -0.196 175.910 176.117 -0.017 0.000 1.016 105 I CA -0.790 60.508 61.300 -0.003 0.000 1.151 105 I CB 1.691 39.692 38.000 0.002 0.000 1.293 105 I HN 0.624 nan 8.210 nan 0.000 0.458 106 A N 7.104 129.911 122.820 -0.022 0.000 2.320 106 A HA 0.464 4.784 4.320 0.000 0.000 0.287 106 A C -0.114 177.430 177.584 -0.066 0.000 1.181 106 A CA -0.490 51.515 52.037 -0.054 0.000 0.831 106 A CB 0.197 19.164 19.000 -0.054 0.000 1.102 106 A HN 0.675 nan 8.150 nan 0.000 0.513 107 K N 3.207 123.540 120.400 -0.113 0.000 2.253 107 K HA 0.471 4.791 4.320 0.000 0.000 0.277 107 K C -0.906 175.492 176.600 -0.336 0.000 1.053 107 K CA -0.354 55.850 56.287 -0.138 0.000 0.892 107 K CB 1.184 33.630 32.500 -0.090 0.000 1.102 107 K HN 0.488 nan 8.250 nan 0.000 0.469 108 I N 4.646 125.075 120.570 -0.236 0.000 2.404 108 I HA 0.425 4.596 4.170 0.000 0.000 0.293 108 I C -0.519 175.508 176.117 -0.150 0.000 0.992 108 I CA -0.795 60.336 61.300 -0.283 0.000 1.149 108 I CB 0.563 38.481 38.000 -0.138 0.000 1.315 108 I HN 0.637 nan 8.210 nan 0.000 0.446 109 Y N 2.672 122.943 120.300 -0.048 0.000 2.810 109 Y HA 0.613 5.163 4.550 0.000 0.000 0.355 109 Y C -0.072 175.817 175.900 -0.019 0.000 1.211 109 Y CA -1.710 56.370 58.100 -0.033 0.000 1.112 109 Y CB -0.140 38.305 38.460 -0.024 0.000 1.383 109 Y HN 0.632 nan 8.280 nan 0.000 0.458 110 G N 0.078 109.038 108.800 0.267 0.000 2.664 110 G HA2 0.455 4.415 3.960 0.000 0.000 0.242 110 G HA3 0.455 4.415 3.960 0.000 0.000 0.242 110 G C 0.944 175.963 174.900 0.198 0.000 1.225 110 G CA 0.299 45.503 45.100 0.172 0.000 0.849 110 G HN 2.151 nan 8.290 nan 0.000 0.581 111 G N -0.551 108.321 108.800 0.119 0.000 2.358 111 G HA2 -0.248 3.712 3.960 0.000 0.000 0.224 111 G HA3 -0.248 3.712 3.960 0.000 0.000 0.224 111 G C 0.646 175.597 174.900 0.084 0.000 1.073 111 G CA 0.660 45.823 45.100 0.104 0.000 0.635 111 G HN 0.813 nan 8.290 nan 0.000 0.509 112 K N 1.242 121.689 120.400 0.079 0.000 2.126 112 K HA 0.672 4.992 4.320 0.000 0.000 0.257 112 K C 0.511 177.116 176.600 0.007 0.000 1.007 112 K CA 0.027 56.327 56.287 0.021 0.000 0.928 112 K CB 1.334 33.801 32.500 -0.054 0.000 1.013 112 K HN 0.582 nan 8.250 nan 0.000 0.473 113 A N 2.013 124.836 122.820 0.006 0.000 2.363 113 A HA 0.174 4.495 4.320 0.000 0.000 0.270 113 A C 1.251 178.840 177.584 0.009 0.000 1.121 113 A CA -0.387 51.665 52.037 0.024 0.000 0.800 113 A CB -0.149 18.881 19.000 0.049 0.000 1.052 113 A HN 0.806 nan 8.150 nan 0.000 0.493 114 I N 1.183 121.769 120.570 0.027 0.000 2.208 114 I HA -0.264 3.906 4.170 0.000 0.000 0.245 114 I C 2.161 178.307 176.117 0.049 0.000 1.097 114 I CA 1.740 63.048 61.300 0.014 0.000 1.363 114 I CB -0.518 37.506 38.000 0.040 0.000 1.051 114 I HN 0.925 nan 8.210 nan 0.000 0.413 115 Y N 2.624 122.901 120.300 -0.038 0.000 2.040 115 Y HA -0.214 4.336 4.550 0.000 0.000 0.275 115 Y C -0.420 175.453 175.900 -0.045 0.000 1.171 115 Y CA 1.795 59.876 58.100 -0.032 0.000 1.123 115 Y CB -2.002 36.446 38.460 -0.019 0.000 0.963 115 Y HN 0.097 nan 8.280 nan 0.000 0.493 116 P HA -0.201 nan 4.420 nan 0.000 0.216 116 P C 1.425 178.571 177.300 -0.258 0.000 1.150 116 P CA 2.533 65.447 63.100 -0.311 0.000 0.843 116 P CB -0.179 31.426 31.700 -0.159 0.000 0.787 117 Q N -0.910 118.769 119.800 -0.201 0.000 2.124 117 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 117 Q C 2.177 178.048 176.000 -0.214 0.000 0.977 117 Q CA 1.150 56.816 55.803 -0.229 0.000 0.850 117 Q CB -0.575 28.000 28.738 -0.271 0.000 0.901 117 Q HN 0.328 nan 8.270 nan 0.000 0.429 118 I N 0.930 121.403 120.570 -0.162 0.000 2.226 118 I HA -0.276 3.894 4.170 0.000 0.000 0.245 118 I C 2.532 178.592 176.117 -0.094 0.000 1.100 118 I CA 1.234 62.489 61.300 -0.076 0.000 1.374 118 I CB -0.401 37.613 38.000 0.024 0.000 1.057 118 I HN 0.215 nan 8.210 nan 0.000 0.413 119 K N 1.592 121.876 120.400 -0.193 0.000 2.097 119 K HA -0.140 4.180 4.320 0.000 0.000 0.205 119 K C 2.200 178.722 176.600 -0.129 0.000 1.050 119 K CA 1.345 57.523 56.287 -0.182 0.000 0.938 119 K CB -0.033 32.283 32.500 -0.306 0.000 0.718 119 K HN 0.248 nan 8.250 nan 0.000 0.442 120 A N 1.103 123.836 122.820 -0.145 0.000 1.933 120 A HA -0.087 4.233 4.320 0.000 0.000 0.218 120 A C 2.016 179.555 177.584 -0.075 0.000 1.175 120 A CA 1.201 53.169 52.037 -0.114 0.000 0.628 120 A CB -0.439 18.476 19.000 -0.142 0.000 0.814 120 A HN 0.320 nan 8.150 nan 0.000 0.444 121 L N -1.071 120.114 121.223 -0.062 0.000 2.240 121 L HA -0.075 4.265 4.340 0.000 0.000 0.211 121 L C 2.263 179.137 176.870 0.007 0.000 1.106 121 L CA 1.098 55.935 54.840 -0.005 0.000 0.793 121 L CB -0.341 41.752 42.059 0.057 0.000 0.927 121 L HN 0.295 nan 8.230 nan 0.000 0.446 122 K N 1.172 121.566 120.400 -0.009 0.000 2.031 122 K HA -0.271 4.050 4.320 0.000 0.000 0.228 122 K C 1.362 177.963 176.600 0.002 0.000 1.050 122 K CA 2.200 58.486 56.287 -0.003 0.000 0.980 122 K CB -0.281 32.207 32.500 -0.020 0.000 0.738 122 K HN 0.241 nan 8.250 nan 0.000 0.451 123 N N -0.163 118.533 118.700 -0.006 0.000 2.238 123 N HA 0.185 4.925 4.740 0.000 0.000 0.222 123 N C -0.839 174.672 175.510 0.001 0.000 1.133 123 N CA 0.482 53.531 53.050 -0.001 0.000 0.854 123 N CB 0.615 39.098 38.487 -0.006 0.000 1.041 123 N HN 0.339 nan 8.380 nan 0.000 0.510 124 A N 0.802 123.623 122.820 0.002 0.000 2.507 124 A HA 0.089 4.409 4.320 0.000 0.000 0.235 124 A C 1.074 178.670 177.584 0.020 0.000 1.070 124 A CA 0.277 52.319 52.037 0.007 0.000 0.768 124 A CB 0.447 19.453 19.000 0.010 0.000 1.011 124 A HN 0.249 nan 8.150 nan 0.000 0.502 125 N N -0.345 118.369 118.700 0.024 0.000 2.445 125 N HA 0.235 4.975 4.740 0.000 0.000 0.204 125 N C -0.493 175.049 175.510 0.054 0.000 1.098 125 N CA 0.603 53.675 53.050 0.037 0.000 0.859 125 N CB 0.563 39.069 38.487 0.031 0.000 1.249 125 N HN 0.630 nan 8.380 nan 0.000 0.462 126 I N 1.576 122.173 120.570 0.046 0.000 2.512 126 I HA 0.268 4.438 4.170 0.000 0.000 0.287 126 I C -0.924 175.216 176.117 0.038 0.000 1.069 126 I CA -0.667 60.667 61.300 0.057 0.000 1.056 126 I CB 2.963 40.999 38.000 0.061 0.000 1.229 126 I HN -0.360 nan 8.210 nan 0.000 0.429 127 V N 6.939 126.875 119.914 0.036 0.000 2.472 127 V HA 0.481 4.601 4.120 0.000 0.000 0.290 127 V C -0.212 175.887 176.094 0.007 0.000 1.037 127 V CA -0.573 61.740 62.300 0.022 0.000 0.908 127 V CB 2.061 33.908 31.823 0.041 0.000 0.985 127 V HN 0.423 nan 8.190 nan 0.000 0.454 128 V N 3.968 123.887 119.914 0.008 0.000 2.498 128 V HA 0.853 4.973 4.120 0.000 0.000 0.283 128 V C 0.315 176.432 176.094 0.038 0.000 1.015 128 V CA 0.164 62.475 62.300 0.017 0.000 0.867 128 V CB 1.127 32.980 31.823 0.049 0.000 1.025 128 V HN 1.081 nan 8.190 nan 0.000 0.441 129 G N 2.491 111.304 108.800 0.022 0.000 2.749 129 G HA2 0.702 4.662 3.960 0.000 0.000 0.300 129 G HA3 0.702 4.662 3.960 0.000 0.000 0.300 129 G C -0.341 174.564 174.900 0.008 0.000 1.352 129 G CA 0.050 45.195 45.100 0.075 0.000 0.789 129 G HN 0.629 nan 8.290 nan 0.000 0.509 130 T N -1.082 113.476 114.554 0.006 0.000 2.882 130 T HA 0.482 4.832 4.350 0.000 0.000 0.287 130 T C -1.696 172.851 174.700 -0.255 0.000 1.014 130 T CA -1.104 60.901 62.100 -0.158 0.000 1.049 130 T CB 2.014 70.792 68.868 -0.150 0.000 1.001 130 T HN 0.114 nan 8.240 nan 0.000 0.525 131 P HA 0.053 nan 4.420 nan 0.000 0.217 131 P C 1.871 179.003 177.300 -0.279 0.000 1.150 131 P CA 1.083 63.952 63.100 -0.384 0.000 0.832 131 P CB -0.388 31.018 31.700 -0.490 0.000 0.787 132 G N 0.200 108.768 108.800 -0.387 0.000 2.446 132 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 132 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 132 G C 1.714 176.604 174.900 -0.017 0.000 1.168 132 G CA 0.691 45.733 45.100 -0.097 0.000 0.771 132 G HN 0.140 nan 8.290 nan 0.000 0.551 133 R N 0.194 120.684 120.500 -0.017 0.000 2.080 133 R HA 0.197 4.537 4.340 0.000 0.000 0.222 133 R C 2.624 178.971 176.300 0.078 0.000 1.107 133 R CA 0.378 56.501 56.100 0.038 0.000 0.980 133 R CB -0.922 29.403 30.300 0.042 0.000 0.879 133 R HN 0.447 nan 8.270 nan 0.000 0.439 134 I N 1.289 121.891 120.570 0.053 0.000 2.530 134 I HA -0.271 3.900 4.170 0.000 0.000 0.257 134 I C 2.138 178.292 176.117 0.062 0.000 1.179 134 I CA 0.686 62.048 61.300 0.103 0.000 1.440 134 I CB -0.272 37.752 38.000 0.040 0.000 1.087 134 I HN 0.044 nan 8.210 nan 0.000 0.440 135 L N 0.988 122.232 121.223 0.036 0.000 2.004 135 L HA -0.130 4.211 4.340 0.000 0.000 0.205 135 L C 1.849 178.738 176.870 0.031 0.000 1.089 135 L CA 2.022 56.875 54.840 0.022 0.000 0.756 135 L CB -0.735 41.336 42.059 0.020 0.000 0.900 135 L HN 0.044 nan 8.230 nan 0.000 0.440 136 D N -1.095 119.337 120.400 0.053 0.000 2.192 136 D HA -0.326 4.314 4.640 0.000 0.000 0.189 136 D C 2.143 178.495 176.300 0.087 0.000 1.007 136 D CA 1.984 56.022 54.000 0.063 0.000 0.859 136 D CB -0.333 40.510 40.800 0.072 0.000 0.936 136 D HN 0.600 nan 8.370 nan 0.000 0.447 137 H N 0.193 119.269 119.070 0.010 0.000 2.390 137 H HA -0.088 4.468 4.556 0.000 0.000 0.298 137 H C 1.799 177.133 175.328 0.011 0.000 1.106 137 H CA 1.417 57.469 56.048 0.007 0.000 1.297 137 H CB -0.457 29.303 29.762 -0.004 0.000 1.375 137 H HN 0.261 nan 8.280 nan 0.000 0.509 138 I N -0.117 120.298 120.570 -0.259 0.000 2.876 138 I HA -0.152 4.018 4.170 0.000 0.000 0.264 138 I C 1.937 177.984 176.117 -0.117 0.000 1.204 138 I CA 0.361 61.492 61.300 -0.281 0.000 1.485 138 I CB -0.227 37.668 38.000 -0.175 0.000 1.103 138 I HN 0.276 nan 8.210 nan 0.000 0.446 139 N N 1.477 120.147 118.700 -0.050 0.000 2.080 139 N HA -0.108 4.632 4.740 0.000 0.000 0.189 139 N C 1.483 176.990 175.510 -0.005 0.000 1.036 139 N CA 0.999 54.041 53.050 -0.014 0.000 0.846 139 N CB -0.253 38.239 38.487 0.010 0.000 1.015 139 N HN 0.226 nan 8.380 nan 0.000 0.423 140 R N 1.077 121.587 120.500 0.017 0.000 2.395 140 R HA -0.010 4.331 4.340 0.000 0.000 0.202 140 R C 1.077 177.394 176.300 0.029 0.000 1.088 140 R CA 0.428 56.552 56.100 0.040 0.000 1.090 140 R CB -1.335 29.018 30.300 0.088 0.000 0.876 140 R HN 0.391 nan 8.270 nan 0.000 0.477 141 G N 0.248 109.042 108.800 -0.009 0.000 2.230 141 G HA2 -0.401 3.559 3.960 0.000 0.000 0.270 141 G HA3 -0.401 3.559 3.960 0.000 0.000 0.270 141 G C 1.072 175.972 174.900 0.001 0.000 0.987 141 G CA 1.423 46.515 45.100 -0.014 0.000 0.664 141 G HN 0.367 nan 8.290 nan 0.000 0.539 142 T N -0.406 114.170 114.554 0.037 0.000 2.833 142 T HA 0.093 4.443 4.350 0.000 0.000 0.269 142 T C 1.096 175.877 174.700 0.134 0.000 1.054 142 T CA 1.261 63.448 62.100 0.145 0.000 1.135 142 T CB 0.142 69.221 68.868 0.352 0.000 0.869 142 T HN 0.295 nan 8.240 nan 0.000 0.466 143 L N 1.784 122.889 121.223 -0.196 0.000 2.344 143 L HA 0.496 4.836 4.340 0.000 0.000 0.272 143 L C -0.556 176.241 176.870 -0.123 0.000 1.035 143 L CA -0.432 54.251 54.840 -0.261 0.000 0.807 143 L CB 1.423 43.005 42.059 -0.795 0.000 1.237 143 L HN -0.009 nan 8.230 nan 0.000 0.442 144 N N 4.072 122.742 118.700 -0.049 0.000 2.626 144 N HA 0.220 4.960 4.740 0.000 0.000 0.249 144 N C 0.623 176.126 175.510 -0.011 0.000 1.021 144 N CA -0.242 52.794 53.050 -0.024 0.000 0.886 144 N CB 0.964 39.451 38.487 0.000 0.000 1.149 144 N HN 0.625 nan 8.380 nan 0.000 0.517 145 L N 1.975 123.188 121.223 -0.017 0.000 2.622 145 L HA -0.028 4.312 4.340 0.000 0.000 0.233 145 L C 2.298 179.171 176.870 0.005 0.000 1.156 145 L CA 0.477 55.321 54.840 0.007 0.000 0.866 145 L CB -0.048 42.013 42.059 0.003 0.000 0.980 145 L HN 0.432 nan 8.230 nan 0.000 0.448 146 K N 0.843 121.241 120.400 -0.002 0.000 2.074 146 K HA -0.191 4.129 4.320 0.000 0.000 0.209 146 K C 1.436 178.034 176.600 -0.003 0.000 1.048 146 K CA 1.593 57.878 56.287 -0.004 0.000 0.926 146 K CB 0.139 32.637 32.500 -0.003 0.000 0.713 146 K HN 0.350 nan 8.250 nan 0.000 0.444 147 N N 0.248 118.951 118.700 0.004 0.000 2.280 147 N HA 0.019 4.760 4.740 0.000 0.000 0.192 147 N C -0.626 174.884 175.510 -0.001 0.000 1.109 147 N CA 0.097 53.148 53.050 0.001 0.000 0.855 147 N CB 0.653 39.147 38.487 0.010 0.000 0.974 147 N HN -0.083 nan 8.380 nan 0.000 0.482 148 V N 2.436 122.361 119.914 0.017 0.000 2.441 148 V HA -0.061 4.059 4.120 0.000 0.000 0.279 148 V C 1.325 177.407 176.094 -0.021 0.000 0.990 148 V CA 0.712 63.036 62.300 0.040 0.000 1.116 148 V CB 0.081 31.965 31.823 0.103 0.000 0.977 148 V HN 0.124 nan 8.190 nan 0.000 0.470 149 K N 3.796 124.120 120.400 -0.126 0.000 2.348 149 K HA 0.199 4.520 4.320 0.000 0.000 0.194 149 K C -0.470 175.809 176.600 -0.535 0.000 1.052 149 K CA 0.493 56.543 56.287 -0.395 0.000 1.004 149 K CB 0.513 32.610 32.500 -0.673 0.000 0.873 149 K HN 0.633 nan 8.250 nan 0.000 0.523 150 Y N -0.333 120.080 120.300 0.188 0.000 2.361 150 Y HA 0.359 4.909 4.550 0.000 0.000 0.337 150 Y C -0.698 175.341 175.900 0.232 0.000 0.965 150 Y CA -1.313 56.923 58.100 0.227 0.000 1.091 150 Y CB 1.294 39.926 38.460 0.286 0.000 1.182 150 Y HN -0.206 nan 8.280 nan 0.000 0.450 151 F N 4.195 124.249 119.950 0.173 0.000 2.480 151 F HA 0.755 5.282 4.527 0.000 0.000 0.329 151 F C -0.812 174.996 175.800 0.012 0.000 1.091 151 F CA -1.356 56.684 58.000 0.065 0.000 0.972 151 F CB 1.078 40.087 39.000 0.015 0.000 1.150 151 F HN 0.298 nan 8.300 nan 0.000 0.467 152 I N 6.465 126.837 120.570 -0.330 0.000 2.563 152 I HA 0.206 4.376 4.170 0.000 0.000 0.285 152 I C -1.576 174.353 176.117 -0.314 0.000 1.123 152 I CA -0.671 60.472 61.300 -0.262 0.000 1.059 152 I CB 1.752 39.533 38.000 -0.365 0.000 1.229 152 I HN 0.252 nan 8.210 nan 0.000 0.442 153 L N 5.481 126.627 121.223 -0.129 0.000 2.270 153 L HA 0.356 4.696 4.340 0.000 0.000 0.286 153 L C -0.095 176.754 176.870 -0.036 0.000 1.059 153 L CA -0.065 54.727 54.840 -0.081 0.000 0.839 153 L CB 0.253 42.322 42.059 0.018 0.000 1.221 153 L HN 0.407 nan 8.230 nan 0.000 0.431 154 D N 4.425 124.761 120.400 -0.107 0.000 2.347 154 D HA 0.229 4.869 4.640 0.000 0.000 0.235 154 D C -0.149 176.164 176.300 0.022 0.000 1.149 154 D CA 0.037 53.995 54.000 -0.071 0.000 0.850 154 D CB 0.456 41.141 40.800 -0.191 0.000 1.061 154 D HN 0.520 nan 8.370 nan 0.000 0.487 155 E N 2.165 122.416 120.200 0.084 0.000 2.267 155 E HA -0.193 4.157 4.350 0.000 0.000 0.237 155 E C 0.269 176.917 176.600 0.079 0.000 1.170 155 E CA 0.529 56.980 56.400 0.086 0.000 0.704 155 E CB -1.556 28.189 29.700 0.076 0.000 1.234 155 E HN 0.540 nan 8.360 nan 0.000 0.397 156 A N 1.243 124.108 122.820 0.074 0.000 2.015 156 A HA -0.214 4.106 4.320 0.000 0.000 0.219 156 A C 1.909 179.534 177.584 0.067 0.000 1.163 156 A CA 1.793 53.870 52.037 0.067 0.000 0.646 156 A CB -0.128 18.899 19.000 0.046 0.000 0.806 156 A HN 0.543 nan 8.150 nan 0.000 0.448 157 D N -0.270 120.166 120.400 0.060 0.000 2.234 157 D HA -0.062 4.578 4.640 0.000 0.000 0.205 157 D C 0.656 176.984 176.300 0.047 0.000 0.962 157 D CA 0.403 54.432 54.000 0.049 0.000 0.855 157 D CB -0.347 40.479 40.800 0.042 0.000 0.951 157 D HN 0.322 nan 8.370 nan 0.000 0.500 164 F N 1.697 121.658 119.950 0.018 0.000 2.411 164 F HA -0.100 4.427 4.527 0.000 0.000 0.299 164 F C 2.536 178.345 175.800 0.014 0.000 1.077 164 F CA 0.555 58.566 58.000 0.018 0.000 1.439 164 F CB -0.320 38.691 39.000 0.018 0.000 1.085 164 F HN 0.149 nan 8.300 nan 0.000 0.564 165 I N 0.584 121.256 120.570 0.170 0.000 2.113 165 I HA -0.375 3.795 4.170 0.000 0.000 0.242 165 I C 2.135 178.302 176.117 0.084 0.000 1.064 165 I CA 1.668 63.031 61.300 0.105 0.000 1.320 165 I CB -1.034 37.009 38.000 0.072 0.000 1.028 165 I HN 0.008 nan 8.210 nan 0.000 0.406 166 K N 0.501 120.954 120.400 0.087 0.000 2.032 166 K HA -0.201 4.119 4.320 0.000 0.000 0.209 166 K C 1.885 178.522 176.600 0.061 0.000 1.048 166 K CA 1.890 58.219 56.287 0.071 0.000 0.927 166 K CB -0.468 32.074 32.500 0.069 0.000 0.712 166 K HN 0.417 nan 8.250 nan 0.000 0.441 167 D N 0.611 121.065 120.400 0.090 0.000 2.104 167 D HA -0.138 4.502 4.640 0.000 0.000 0.194 167 D C 2.062 178.375 176.300 0.023 0.000 0.994 167 D CA 1.075 55.114 54.000 0.064 0.000 0.830 167 D CB -0.360 40.492 40.800 0.087 0.000 0.959 167 D HN -0.040 nan 8.370 nan 0.000 0.452 168 V N 1.366 121.297 119.914 0.028 0.000 2.332 168 V HA -0.245 3.875 4.120 0.000 0.000 0.248 168 V C 2.338 178.360 176.094 -0.121 0.000 1.055 168 V CA 1.713 64.011 62.300 -0.003 0.000 1.038 168 V CB -0.553 31.281 31.823 0.018 0.000 0.651 168 V HN 0.182 nan 8.190 nan 0.000 0.450 169 E N -0.068 120.037 120.200 -0.158 0.000 2.077 169 E HA -0.206 4.144 4.350 0.000 0.000 0.193 169 E C 2.363 178.850 176.600 -0.187 0.000 0.989 169 E CA 1.128 57.337 56.400 -0.317 0.000 0.800 169 E CB -0.128 29.534 29.700 -0.062 0.000 0.746 169 E HN 0.521 nan 8.360 nan 0.000 0.452 170 K N 0.600 120.963 120.400 -0.061 0.000 2.026 170 K HA -0.139 4.182 4.320 0.000 0.000 0.208 170 K C 2.196 178.767 176.600 -0.049 0.000 1.048 170 K CA 1.065 57.338 56.287 -0.024 0.000 0.929 170 K CB -0.397 32.106 32.500 0.005 0.000 0.713 170 K HN 0.251 nan 8.250 nan 0.000 0.439 171 I N 1.193 121.739 120.570 -0.040 0.000 2.361 171 I HA -0.257 3.913 4.170 0.000 0.000 0.251 171 I C 2.366 178.402 176.117 -0.136 0.000 1.133 171 I CA 0.949 62.247 61.300 -0.004 0.000 1.413 171 I CB -0.305 37.772 38.000 0.128 0.000 1.073 171 I HN 0.059 nan 8.210 nan 0.000 0.424 172 L N 0.243 121.287 121.223 -0.299 0.000 2.072 172 L HA -0.157 4.183 4.340 0.000 0.000 0.205 172 L C 2.412 179.122 176.870 -0.266 0.000 1.079 172 L CA 1.065 55.587 54.840 -0.530 0.000 0.752 172 L CB -0.588 41.050 42.059 -0.701 0.000 0.906 172 L HN 0.287 nan 8.230 nan 0.000 0.436 173 N N 0.852 119.483 118.700 -0.115 0.000 2.006 173 N HA -0.166 4.574 4.740 0.000 0.000 0.196 173 N C 1.355 176.840 175.510 -0.042 0.000 1.057 173 N CA 1.591 54.640 53.050 -0.001 0.000 0.853 173 N CB -0.427 38.087 38.487 0.045 0.000 1.051 173 N HN 0.235 nan 8.380 nan 0.000 0.423 174 A N 0.619 123.412 122.820 -0.044 0.000 2.510 174 A HA 0.144 4.465 4.320 0.000 0.000 0.232 174 A C 0.120 177.673 177.584 -0.052 0.000 1.715 174 A CA 0.206 52.220 52.037 -0.038 0.000 1.612 174 A CB -1.085 17.898 19.000 -0.028 0.000 0.795 174 A HN 0.349 nan 8.150 nan 0.000 0.637 175 C N -0.159 119.097 119.300 -0.073 0.000 3.090 175 C HA 0.412 4.873 4.460 0.000 0.000 0.305 175 C C 0.078 175.029 174.990 -0.065 0.000 1.292 175 C CA -1.252 57.717 59.018 -0.082 0.000 1.482 175 C CB 1.613 29.244 27.740 -0.182 0.000 1.897 175 C HN 0.713 nan 8.230 nan 0.000 0.469 176 N N 1.172 119.843 118.700 -0.049 0.000 2.340 176 N HA 0.093 4.833 4.740 0.000 0.000 0.236 176 N C 0.193 175.675 175.510 -0.047 0.000 1.296 176 N CA 0.363 53.390 53.050 -0.039 0.000 0.896 176 N CB 0.430 38.898 38.487 -0.032 0.000 1.127 176 N HN 0.566 nan 8.380 nan 0.000 0.442 177 K N 0.267 120.647 120.400 -0.033 0.000 2.493 177 K HA 0.066 4.386 4.320 0.000 0.000 0.207 177 K C -0.273 176.314 176.600 -0.021 0.000 1.033 177 K CA 0.042 56.312 56.287 -0.028 0.000 1.161 177 K CB 0.391 32.879 32.500 -0.021 0.000 0.873 177 K HN 0.374 nan 8.250 nan 0.000 0.491 178 D N 1.886 122.271 120.400 -0.025 0.000 2.593 178 D HA 0.022 4.662 4.640 0.000 0.000 0.241 178 D C -0.469 175.813 176.300 -0.030 0.000 1.257 178 D CA 0.028 54.016 54.000 -0.020 0.000 0.828 178 D CB 0.456 41.243 40.800 -0.022 0.000 1.049 178 D HN 0.212 nan 8.370 nan 0.000 0.490 179 K N -0.311 120.074 120.400 -0.025 0.000 2.132 179 K HA 0.604 4.924 4.320 0.000 0.000 0.241 179 K C -0.090 176.534 176.600 0.039 0.000 1.000 179 K CA -0.992 55.285 56.287 -0.017 0.000 0.911 179 K CB 1.564 34.056 32.500 -0.013 0.000 1.093 179 K HN -0.269 nan 8.250 nan 0.000 0.460 180 R N 1.753 122.316 120.500 0.105 0.000 2.360 180 R HA 0.400 4.740 4.340 0.000 0.000 0.318 180 R C -1.205 175.218 176.300 0.204 0.000 0.950 180 R CA -0.654 55.562 56.100 0.194 0.000 0.837 180 R CB 0.259 30.785 30.300 0.377 0.000 1.165 180 R HN 0.766 nan 8.270 nan 0.000 0.458 181 I N 5.244 125.890 120.570 0.127 0.000 2.437 181 I HA 0.412 4.583 4.170 0.000 0.000 0.298 181 I C -0.313 175.799 176.117 -0.009 0.000 0.984 181 I CA -0.923 60.446 61.300 0.115 0.000 1.214 181 I CB 1.394 39.451 38.000 0.095 0.000 1.365 181 I HN 0.281 nan 8.210 nan 0.000 0.469 182 L N 6.976 128.162 121.223 -0.063 0.000 2.404 182 L HA 0.525 4.866 4.340 0.000 0.000 0.272 182 L C -0.897 175.860 176.870 -0.187 0.000 0.980 182 L CA -0.480 54.227 54.840 -0.222 0.000 0.836 182 L CB 2.304 44.179 42.059 -0.307 0.000 1.238 182 L HN 0.510 nan 8.230 nan 0.000 0.408 183 L N 3.161 124.208 121.223 -0.294 0.000 2.313 183 L HA 0.616 4.956 4.340 0.000 0.000 0.283 183 L C -1.452 175.199 176.870 -0.365 0.000 1.013 183 L CA -0.257 54.461 54.840 -0.204 0.000 0.816 183 L CB 1.486 43.457 42.059 -0.147 0.000 1.236 183 L HN 0.314 nan 8.230 nan 0.000 0.419 184 F N 3.462 123.336 119.950 -0.126 0.000 2.458 184 F HA 0.616 5.144 4.527 0.000 0.000 0.336 184 F C 0.241 176.010 175.800 -0.051 0.000 1.114 184 F CA -0.335 57.610 58.000 -0.090 0.000 0.987 184 F CB 2.145 41.102 39.000 -0.071 0.000 1.130 184 F HN 0.397 nan 8.300 nan 0.000 0.458 185 S N 1.303 117.063 115.700 0.099 0.000 2.562 185 S HA 0.599 5.069 4.470 0.000 0.000 0.274 185 S C 0.312 174.952 174.600 0.067 0.000 1.160 185 S CA -0.079 58.167 58.200 0.077 0.000 0.933 185 S CB 1.318 64.544 63.200 0.043 0.000 1.100 185 S HN 0.787 nan 8.310 nan 0.000 0.468 186 A N 3.005 125.865 122.820 0.067 0.000 1.969 186 A HA 0.210 4.530 4.320 0.000 0.000 0.218 186 A C 1.341 178.949 177.584 0.040 0.000 1.169 186 A CA 1.930 53.996 52.037 0.048 0.000 0.635 186 A CB -0.715 18.303 19.000 0.031 0.000 0.810 186 A HN 1.144 nan 8.150 nan 0.000 0.445 190 R N 0.396 120.907 120.500 0.017 0.000 2.112 190 R HA -0.164 4.177 4.340 0.000 0.000 0.242 190 R C 1.549 177.865 176.300 0.026 0.000 1.137 190 R CA 2.077 58.187 56.100 0.017 0.000 0.944 190 R CB -0.754 29.554 30.300 0.013 0.000 0.857 190 R HN 0.582 nan 8.270 nan 0.000 0.435 191 E N 0.044 120.263 120.200 0.030 0.000 2.110 191 E HA -0.123 4.228 4.350 0.000 0.000 0.193 191 E C 1.815 178.444 176.600 0.049 0.000 0.988 191 E CA 0.973 57.398 56.400 0.041 0.000 0.804 191 E CB -0.170 29.554 29.700 0.041 0.000 0.745 191 E HN 0.164 nan 8.360 nan 0.000 0.458 192 I N 0.441 121.036 120.570 0.041 0.000 2.202 192 I HA -0.186 3.984 4.170 0.000 0.000 0.242 192 I C 2.265 178.401 176.117 0.032 0.000 1.091 192 I CA 1.117 62.440 61.300 0.038 0.000 1.368 192 I CB -0.995 37.026 38.000 0.036 0.000 1.058 192 I HN 0.160 nan 8.210 nan 0.000 0.410 193 L N 0.544 121.787 121.223 0.033 0.000 2.042 193 L HA -0.266 4.075 4.340 0.000 0.000 0.210 193 L C 2.300 179.199 176.870 0.048 0.000 1.076 193 L CA 1.699 56.559 54.840 0.033 0.000 0.749 193 L CB -0.548 41.525 42.059 0.023 0.000 0.893 193 L HN 0.309 nan 8.230 nan 0.000 0.432 194 N N -0.216 118.513 118.700 0.048 0.000 2.188 194 N HA -0.179 4.561 4.740 0.000 0.000 0.184 194 N C 1.868 177.427 175.510 0.081 0.000 1.018 194 N CA 0.798 53.881 53.050 0.054 0.000 0.858 194 N CB -0.043 38.471 38.487 0.046 0.000 0.989 194 N HN 0.218 nan 8.380 nan 0.000 0.426 195 L N -0.057 121.227 121.223 0.102 0.000 1.989 195 L HA -0.180 4.160 4.340 0.000 0.000 0.211 195 L C 2.170 179.141 176.870 0.168 0.000 1.071 195 L CA 1.601 56.548 54.840 0.178 0.000 0.749 195 L CB -0.666 41.462 42.059 0.114 0.000 0.890 195 L HN 0.283 nan 8.230 nan 0.000 0.431 196 A N 0.009 122.859 122.820 0.050 0.000 1.892 196 A HA -0.316 4.004 4.320 0.000 0.000 0.218 196 A C 2.346 180.015 177.584 0.141 0.000 1.188 196 A CA 2.292 54.310 52.037 -0.032 0.000 0.631 196 A CB -0.589 18.217 19.000 -0.324 0.000 0.822 196 A HN 0.482 nan 8.150 nan 0.000 0.447 197 K N -0.193 120.299 120.400 0.154 0.000 2.002 197 K HA -0.201 4.119 4.320 0.000 0.000 0.209 197 K C 2.079 178.694 176.600 0.024 0.000 1.048 197 K CA 1.807 58.171 56.287 0.128 0.000 0.930 197 K CB -0.260 32.286 32.500 0.077 0.000 0.714 197 K HN 0.439 nan 8.250 nan 0.000 0.438 198 K N -0.615 119.755 120.400 -0.050 0.000 1.991 198 K HA -0.135 4.186 4.320 0.000 0.000 0.212 198 K C 0.723 177.074 176.600 -0.415 0.000 1.049 198 K CA 1.509 57.616 56.287 -0.300 0.000 0.932 198 K CB -0.225 31.982 32.500 -0.489 0.000 0.717 198 K HN 0.116 nan 8.250 nan 0.000 0.441 202 D N -0.424 119.898 120.400 -0.129 0.000 2.927 202 D HA -0.150 4.490 4.640 0.000 0.000 0.236 202 D C -0.197 176.013 176.300 -0.150 0.000 1.163 202 D CA 1.829 55.663 54.000 -0.278 0.000 0.801 202 D CB -0.804 39.764 40.800 -0.386 0.000 0.975 202 D HN 0.719 nan 8.370 nan 0.000 0.413 203 Y N -2.025 118.271 120.300 -0.006 0.000 2.567 203 Y HA 0.716 5.266 4.550 0.000 0.000 0.333 203 Y C 0.003 176.008 175.900 0.175 0.000 1.106 203 Y CA -1.380 56.775 58.100 0.091 0.000 1.157 203 Y CB 1.090 39.589 38.460 0.064 0.000 1.277 203 Y HN -0.126 nan 8.280 nan 0.000 0.490 204 S N 2.631 118.603 115.700 0.454 0.000 2.433 204 S HA 0.360 4.830 4.470 0.000 0.000 0.310 204 S C -1.268 173.532 174.600 0.333 0.000 1.097 204 S CA -0.586 57.813 58.200 0.332 0.000 1.103 204 S CB 0.050 63.361 63.200 0.185 0.000 0.992 204 S HN 0.575 nan 8.310 nan 0.000 0.469 205 F N 4.524 124.627 119.950 0.255 0.000 2.410 205 F HA 0.585 5.112 4.527 0.000 0.000 0.348 205 F C -0.462 175.377 175.800 0.066 0.000 1.106 205 F CA -0.522 57.577 58.000 0.165 0.000 1.163 205 F CB 0.307 39.428 39.000 0.201 0.000 1.129 205 F HN 0.414 nan 8.300 nan 0.000 0.516 206 I N 6.393 126.582 120.570 -0.635 0.000 2.499 206 I HA 0.324 4.494 4.170 0.000 0.000 0.288 206 I C -0.910 174.911 176.117 -0.494 0.000 1.048 206 I CA -0.904 60.182 61.300 -0.356 0.000 1.062 206 I CB 2.052 39.919 38.000 -0.222 0.000 1.238 206 I HN 0.486 nan 8.210 nan 0.000 0.426 207 K N 4.862 125.170 120.400 -0.152 0.000 2.345 207 K HA 0.813 5.133 4.320 0.000 0.000 0.255 207 K C -1.142 175.458 176.600 0.000 0.000 0.934 207 K CA -0.500 55.758 56.287 -0.048 0.000 0.801 207 K CB 2.133 34.734 32.500 0.167 0.000 1.137 207 K HN 0.744 nan 8.250 nan 0.000 0.424 208 A N 3.884 126.705 122.820 0.002 0.000 2.305 208 A HA 0.349 4.669 4.320 0.000 0.000 0.322 208 A C -0.880 176.724 177.584 0.032 0.000 1.187 208 A CA -0.639 51.413 52.037 0.024 0.000 0.825 208 A CB 0.743 19.765 19.000 0.037 0.000 1.164 208 A HN 0.730 nan 8.150 nan 0.000 0.498 209 K N 3.480 123.900 120.400 0.032 0.000 2.299 209 K HA 0.409 4.729 4.320 0.000 0.000 0.268 209 K C 0.180 176.796 176.600 0.027 0.000 1.075 209 K CA -0.351 55.952 56.287 0.028 0.000 0.936 209 K CB 0.480 32.996 32.500 0.026 0.000 1.228 209 K HN 0.763 nan 8.250 nan 0.000 0.454 210 I N 3.570 124.154 120.570 0.023 0.000 2.617 210 I HA -0.178 3.993 4.170 0.000 0.000 0.256 210 I C 1.699 177.827 176.117 0.018 0.000 1.167 210 I CA 0.917 62.232 61.300 0.025 0.000 1.469 210 I CB 0.056 38.068 38.000 0.020 0.000 1.098 210 I HN 0.779 nan 8.210 nan 0.000 0.436 211 N N 0.472 119.174 118.700 0.003 0.000 2.396 211 N HA -0.087 4.653 4.740 0.000 0.000 0.180 211 N C 1.626 177.146 175.510 0.016 0.000 1.028 211 N CA 0.810 53.860 53.050 0.001 0.000 0.893 211 N CB 0.141 38.619 38.487 -0.015 0.000 0.967 211 N HN 0.340 nan 8.380 nan 0.000 0.440 212 A N -0.327 122.505 122.820 0.019 0.000 2.238 212 A HA 0.095 4.416 4.320 0.000 0.000 0.210 212 A C 0.602 178.203 177.584 0.029 0.000 1.179 212 A CA 0.128 52.179 52.037 0.023 0.000 0.827 212 A CB 0.015 19.029 19.000 0.022 0.000 0.856 212 A HN 0.298 nan 8.150 nan 0.000 0.488 213 N N 1.117 119.837 118.700 0.033 0.000 2.746 213 N HA 0.449 5.189 4.740 0.000 0.000 0.250 213 N C -1.659 173.880 175.510 0.048 0.000 1.146 213 N CA -0.258 52.816 53.050 0.040 0.000 0.828 213 N CB 0.528 39.040 38.487 0.042 0.000 1.158 213 N HN 0.026 nan 8.380 nan 0.000 0.519 214 I N 1.726 122.327 120.570 0.051 0.000 5.684 214 I HA -0.152 4.018 4.170 0.000 0.000 0.309 214 I C -0.276 175.880 176.117 0.066 0.000 1.816 214 I CA -0.082 61.257 61.300 0.065 0.000 2.037 214 I CB -0.495 37.555 38.000 0.084 0.000 3.377 214 I HN 0.638 nan 8.210 nan 0.000 0.169 215 E N 6.005 126.240 120.200 0.059 0.000 2.217 215 E HA 0.279 4.629 4.350 0.000 0.000 0.279 215 E C -0.197 176.447 176.600 0.074 0.000 1.068 215 E CA -0.205 56.228 56.400 0.056 0.000 0.882 215 E CB 0.765 30.490 29.700 0.042 0.000 1.039 215 E HN 0.403 nan 8.360 nan 0.000 0.418 216 Q N 2.351 122.203 119.800 0.088 0.000 2.241 216 Q HA 0.369 4.709 4.340 0.000 0.000 0.254 216 Q C -0.599 175.464 176.000 0.105 0.000 0.917 216 Q CA -0.587 55.292 55.803 0.126 0.000 0.919 216 Q CB 1.853 30.700 28.738 0.182 0.000 1.237 216 Q HN 0.560 nan 8.270 nan 0.000 0.434 217 S N 0.910 116.674 115.700 0.107 0.000 2.806 217 S HA 0.812 5.282 4.470 0.000 0.000 0.306 217 S C -1.390 173.291 174.600 0.136 0.000 1.167 217 S CA -0.858 57.374 58.200 0.053 0.000 0.847 217 S CB 1.181 64.375 63.200 -0.010 0.000 1.216 217 S HN 0.678 nan 8.310 nan 0.000 0.532 218 Y N -1.867 118.450 120.300 0.027 0.000 2.604 218 Y HA 0.689 5.239 4.550 0.000 0.000 0.331 218 Y C -2.011 173.900 175.900 0.018 0.000 1.158 218 Y CA -1.558 56.551 58.100 0.015 0.000 1.056 218 Y CB 0.553 39.019 38.460 0.010 0.000 1.330 218 Y HN 0.621 nan 8.280 nan 0.000 0.457 219 V N 1.367 121.427 119.914 0.244 0.000 2.409 219 V HA 0.486 4.606 4.120 0.000 0.000 0.291 219 V C -0.406 175.832 176.094 0.239 0.000 1.020 219 V CA -0.946 61.444 62.300 0.150 0.000 0.848 219 V CB 1.297 33.152 31.823 0.052 0.000 0.990 219 V HN 0.833 nan 8.190 nan 0.000 0.430 220 E N 2.932 123.287 120.200 0.258 0.000 2.229 220 E HA 0.656 5.006 4.350 0.000 0.000 0.283 220 E C -0.949 175.711 176.600 0.100 0.000 1.030 220 E CA -0.201 56.325 56.400 0.209 0.000 0.836 220 E CB 1.968 31.823 29.700 0.259 0.000 1.068 220 E HN 0.606 nan 8.360 nan 0.000 0.401 221 V N 2.670 122.621 119.914 0.061 0.000 3.182 221 V HA 0.263 4.383 4.120 0.000 0.000 0.308 221 V C -0.472 175.634 176.094 0.021 0.000 1.240 221 V CA -1.261 61.058 62.300 0.032 0.000 1.063 221 V CB 2.440 34.272 31.823 0.015 0.000 1.076 221 V HN 0.599 nan 8.190 nan 0.000 0.446 222 N N 1.049 119.760 118.700 0.018 0.000 2.499 222 N HA 0.192 4.932 4.740 0.000 0.000 0.281 222 N C 0.835 176.354 175.510 0.014 0.000 1.098 222 N CA -0.245 52.815 53.050 0.015 0.000 0.979 222 N CB 1.653 40.150 38.487 0.017 0.000 1.121 222 N HN 0.866 nan 8.380 nan 0.000 0.466 223 E N 1.903 122.109 120.200 0.011 0.000 2.236 223 E HA -0.256 4.094 4.350 0.000 0.000 0.205 223 E C 0.758 177.376 176.600 0.031 0.000 1.028 223 E CA 1.671 58.078 56.400 0.012 0.000 0.827 223 E CB 0.086 29.794 29.700 0.014 0.000 0.735 223 E HN 0.464 nan 8.360 nan 0.000 0.470 224 N N 0.166 118.887 118.700 0.036 0.000 2.270 224 N HA -0.095 4.645 4.740 0.000 0.000 0.181 224 N C 0.526 176.082 175.510 0.077 0.000 1.016 224 N CA 1.083 54.165 53.050 0.052 0.000 0.870 224 N CB 0.009 38.519 38.487 0.039 0.000 0.979 224 N HN 0.408 nan 8.380 nan 0.000 0.431 225 E N 0.422 120.659 120.200 0.062 0.000 2.394 225 E HA 0.100 4.450 4.350 0.000 0.000 0.191 225 E C 1.405 178.044 176.600 0.065 0.000 1.044 225 E CA -0.253 56.189 56.400 0.070 0.000 0.939 225 E CB 0.514 30.241 29.700 0.045 0.000 1.089 225 E HN 0.237 nan 8.360 nan 0.000 0.456 226 R N 0.587 121.130 120.500 0.071 0.000 2.062 226 R HA -0.137 4.203 4.340 0.000 0.000 0.231 226 R C 1.874 178.256 176.300 0.136 0.000 1.136 226 R CA 1.196 57.305 56.100 0.015 0.000 0.948 226 R CB -0.194 30.061 30.300 -0.076 0.000 0.845 226 R HN 0.238 nan 8.270 nan 0.000 0.430 227 F N 1.954 122.000 119.950 0.160 0.000 2.216 227 F HA -0.140 4.388 4.527 0.000 0.000 0.300 227 F C 2.070 177.927 175.800 0.094 0.000 1.085 227 F CA 1.797 59.925 58.000 0.213 0.000 1.326 227 F CB -0.110 38.973 39.000 0.138 0.000 1.027 227 F HN 0.128 nan 8.300 nan 0.000 0.497 228 E N 0.371 120.629 120.200 0.096 0.000 2.204 228 E HA -0.096 4.254 4.350 0.000 0.000 0.194 228 E C 2.092 178.643 176.600 -0.081 0.000 0.989 228 E CA 1.100 57.500 56.400 -0.001 0.000 0.824 228 E CB -0.337 29.404 29.700 0.070 0.000 0.756 228 E HN 0.423 nan 8.360 nan 0.000 0.477 229 A N 0.129 122.912 122.820 -0.062 0.000 1.897 229 A HA -0.067 4.253 4.320 0.000 0.000 0.215 229 A C 2.072 179.578 177.584 -0.129 0.000 1.181 229 A CA 1.134 53.129 52.037 -0.070 0.000 0.620 229 A CB -0.646 18.328 19.000 -0.043 0.000 0.821 229 A HN 0.365 nan 8.150 nan 0.000 0.443 230 L N -0.417 120.705 121.223 -0.168 0.000 2.191 230 L HA -0.148 4.192 4.340 0.000 0.000 0.212 230 L C 2.254 178.868 176.870 -0.426 0.000 1.103 230 L CA 1.816 56.507 54.840 -0.248 0.000 0.769 230 L CB -0.681 41.264 42.059 -0.191 0.000 0.908 230 L HN 0.455 nan 8.230 nan 0.000 0.438 231 C N -0.650 118.379 119.300 -0.452 0.000 2.486 231 C HA -0.023 4.438 4.460 0.000 0.000 0.279 231 C C 2.722 177.600 174.990 -0.187 0.000 1.302 231 C CA 0.410 59.201 59.018 -0.378 0.000 1.720 231 C CB -0.747 26.816 27.740 -0.295 0.000 2.030 231 C HN 0.510 nan 8.230 nan 0.000 0.490 232 R N 0.653 121.074 120.500 -0.133 0.000 2.120 232 R HA -0.063 4.277 4.340 0.000 0.000 0.234 232 R C 1.941 178.197 176.300 -0.073 0.000 1.123 232 R CA 1.115 57.176 56.100 -0.065 0.000 0.975 232 R CB -0.396 29.878 30.300 -0.043 0.000 0.866 232 R HN 0.523 nan 8.270 nan 0.000 0.446 233 L N -0.005 121.142 121.223 -0.128 0.000 2.240 233 L HA -0.106 4.234 4.340 0.000 0.000 0.211 233 L C 1.903 178.645 176.870 -0.213 0.000 1.106 233 L CA 0.382 55.148 54.840 -0.123 0.000 0.793 233 L CB -0.088 41.894 42.059 -0.129 0.000 0.927 233 L HN 0.126 nan 8.230 nan 0.000 0.446 234 L N -0.440 120.560 121.223 -0.372 0.000 2.341 234 L HA -0.066 4.275 4.340 0.000 0.000 0.214 234 L C 1.947 178.760 176.870 -0.094 0.000 1.115 234 L CA 1.024 55.521 54.840 -0.572 0.000 0.820 234 L CB -0.614 40.929 42.059 -0.860 0.000 0.944 234 L HN 0.094 nan 8.230 nan 0.000 0.452 235 K N 0.817 121.220 120.400 0.004 0.000 2.389 235 K HA -0.341 3.979 4.320 0.000 0.000 0.213 235 K C 0.277 176.988 176.600 0.185 0.000 0.693 235 K CA 2.365 58.717 56.287 0.108 0.000 1.077 235 K CB -1.461 31.081 32.500 0.070 0.000 0.677 235 K HN 0.567 nan 8.250 nan 0.000 0.793 236 N N 1.163 119.965 118.700 0.170 0.000 2.454 236 N HA -0.008 4.733 4.740 0.000 0.000 0.254 236 N C 0.063 175.714 175.510 0.236 0.000 1.228 236 N CA -0.201 52.947 53.050 0.164 0.000 0.900 236 N CB 0.450 39.024 38.487 0.145 0.000 1.089 236 N HN 0.213 nan 8.380 nan 0.000 0.449 237 K N 1.702 122.192 120.400 0.150 0.000 2.611 237 K HA -0.034 4.286 4.320 0.000 0.000 0.193 237 K C 0.310 177.029 176.600 0.198 0.000 1.026 237 K CA 0.664 57.044 56.287 0.155 0.000 1.063 237 K CB 0.138 32.641 32.500 0.004 0.000 0.839 237 K HN 0.560 nan 8.250 nan 0.000 0.505 238 E N -0.175 120.146 120.200 0.201 0.000 2.447 238 E HA 0.015 4.365 4.350 0.000 0.000 0.195 238 E C 0.301 177.042 176.600 0.236 0.000 1.028 238 E CA -0.311 56.191 56.400 0.171 0.000 0.876 238 E CB -0.117 29.651 29.700 0.113 0.000 0.885 238 E HN 0.214 nan 8.360 nan 0.000 0.500 239 F N 1.721 121.763 119.950 0.153 0.000 2.629 239 F HA -0.040 4.487 4.527 0.000 0.000 0.377 239 F C -0.315 175.621 175.800 0.225 0.000 1.101 239 F CA 0.143 58.235 58.000 0.154 0.000 1.301 239 F CB 0.290 39.358 39.000 0.113 0.000 1.062 239 F HN -0.113 nan 8.300 nan 0.000 0.583 240 Y N 6.270 126.221 120.300 -0.581 0.000 2.344 240 Y HA 0.598 5.149 4.550 0.000 0.000 0.328 240 Y C -0.533 175.006 175.900 -0.602 0.000 1.067 240 Y CA -0.299 57.602 58.100 -0.331 0.000 1.247 240 Y CB 0.908 39.253 38.460 -0.191 0.000 1.113 240 Y HN 0.808 nan 8.280 nan 0.000 0.465 241 G N 3.293 111.671 108.800 -0.703 0.000 2.634 241 G HA2 0.474 4.435 3.960 0.000 0.000 0.309 241 G HA3 0.474 4.435 3.960 0.000 0.000 0.309 241 G C -2.664 172.216 174.900 -0.034 0.000 1.299 241 G CA -0.986 43.866 45.100 -0.413 0.000 0.798 241 G HN 0.407 nan 8.290 nan 0.000 0.490 242 L N 0.535 121.734 121.223 -0.040 0.000 2.333 242 L HA 0.750 5.090 4.340 0.000 0.000 0.280 242 L C -0.539 176.194 176.870 -0.229 0.000 1.004 242 L CA -0.789 53.902 54.840 -0.248 0.000 0.820 242 L CB 1.817 43.707 42.059 -0.281 0.000 1.247 242 L HN 0.310 nan 8.230 nan 0.000 0.416 243 V N 5.396 125.097 119.914 -0.354 0.000 2.409 243 V HA 0.439 4.559 4.120 0.000 0.000 0.291 243 V C -0.442 175.450 176.094 -0.336 0.000 1.020 243 V CA -0.548 61.616 62.300 -0.228 0.000 0.848 243 V CB 1.285 33.001 31.823 -0.180 0.000 0.990 243 V HN 0.453 nan 8.190 nan 0.000 0.430 244 F N 2.775 122.739 119.950 0.023 0.000 2.404 244 F HA 0.543 5.070 4.527 0.000 0.000 0.339 244 F C 0.845 176.714 175.800 0.115 0.000 1.105 244 F CA -0.003 58.022 58.000 0.041 0.000 1.087 244 F CB 1.224 40.240 39.000 0.027 0.000 1.143 244 F HN 0.482 nan 8.300 nan 0.000 0.491 245 C N 1.876 121.355 119.300 0.299 0.000 2.123 245 C HA 0.431 4.891 4.460 0.000 0.000 0.304 245 C C 1.510 176.658 174.990 0.264 0.000 2.981 245 C CA -0.325 58.849 59.018 0.260 0.000 1.895 245 C CB 1.422 29.227 27.740 0.109 0.000 2.561 245 C HN 0.959 nan 8.230 nan 0.000 0.336 246 K N -0.191 120.286 120.400 0.129 0.000 2.567 246 K HA 0.185 4.505 4.320 0.000 0.000 0.199 246 K C 0.465 177.064 176.600 -0.002 0.000 1.412 246 K CA 0.930 57.221 56.287 0.008 0.000 1.020 246 K CB -0.144 32.176 32.500 -0.301 0.000 1.487 246 K HN 0.866 nan 8.250 nan 0.000 0.531 247 T N -1.667 112.879 114.554 -0.013 0.000 2.907 247 T HA 0.322 4.673 4.350 0.000 0.000 0.290 247 T C 0.704 175.369 174.700 -0.058 0.000 1.066 247 T CA -0.390 61.690 62.100 -0.034 0.000 1.012 247 T CB 1.707 70.541 68.868 -0.056 0.000 1.184 247 T HN 0.224 nan 8.240 nan 0.000 0.522 248 K N 0.445 120.776 120.400 -0.116 0.000 2.217 248 K HA 0.015 4.336 4.320 0.000 0.000 0.202 248 K C 2.240 178.665 176.600 -0.292 0.000 1.051 248 K CA 0.456 56.568 56.287 -0.293 0.000 0.952 248 K CB -0.059 32.142 32.500 -0.497 0.000 0.736 248 K HN 0.551 nan 8.250 nan 0.000 0.453 249 R N 0.992 121.383 120.500 -0.181 0.000 2.075 249 R HA -0.121 4.219 4.340 0.000 0.000 0.232 249 R C 1.328 177.558 176.300 -0.116 0.000 1.126 249 R CA 1.885 57.900 56.100 -0.141 0.000 0.963 249 R CB -0.184 30.057 30.300 -0.098 0.000 0.858 249 R HN 0.287 nan 8.270 nan 0.000 0.435 250 D N -0.115 120.230 120.400 -0.092 0.000 2.178 250 D HA -0.136 4.504 4.640 0.000 0.000 0.201 250 D C 1.839 178.067 176.300 -0.120 0.000 0.980 250 D CA 1.992 55.941 54.000 -0.085 0.000 0.842 250 D CB -0.107 40.675 40.800 -0.032 0.000 0.948 250 D HN 0.480 nan 8.370 nan 0.000 0.472 251 T N -1.156 113.335 114.554 -0.106 0.000 2.857 251 T HA -0.064 4.286 4.350 0.000 0.000 0.266 251 T C 1.885 176.531 174.700 -0.090 0.000 1.048 251 T CA 0.748 62.790 62.100 -0.096 0.000 1.139 251 T CB -0.009 68.835 68.868 -0.040 0.000 0.874 251 T HN 0.063 nan 8.240 nan 0.000 0.455 252 K N 0.865 121.206 120.400 -0.098 0.000 2.031 252 K HA 0.015 4.335 4.320 0.000 0.000 0.205 252 K C 2.579 179.131 176.600 -0.080 0.000 1.049 252 K CA 1.306 57.548 56.287 -0.074 0.000 0.939 252 K CB -0.160 32.288 32.500 -0.085 0.000 0.717 252 K HN 0.466 nan 8.250 nan 0.000 0.438 253 E N 0.792 120.932 120.200 -0.100 0.000 2.038 253 E HA -0.213 4.137 4.350 0.000 0.000 0.195 253 E C 1.995 178.516 176.600 -0.131 0.000 1.000 253 E CA 1.031 57.364 56.400 -0.112 0.000 0.803 253 E CB 0.045 29.674 29.700 -0.119 0.000 0.750 253 E HN 0.036 nan 8.360 nan 0.000 0.448 254 L N 0.355 121.492 121.223 -0.144 0.000 2.083 254 L HA -0.156 4.184 4.340 0.000 0.000 0.209 254 L C 2.179 179.013 176.870 -0.061 0.000 1.083 254 L CA 1.867 56.632 54.840 -0.126 0.000 0.752 254 L CB -0.611 41.304 42.059 -0.240 0.000 0.899 254 L HN 0.156 nan 8.230 nan 0.000 0.433 255 A N -1.345 121.429 122.820 -0.077 0.000 1.873 255 A HA -0.058 4.263 4.320 0.000 0.000 0.215 255 A C 1.583 179.162 177.584 -0.008 0.000 1.186 255 A CA 1.109 53.117 52.037 -0.048 0.000 0.616 255 A CB -0.861 18.107 19.000 -0.054 0.000 0.823 255 A HN 0.480 nan 8.150 nan 0.000 0.442 259 R N 1.381 121.985 120.500 0.173 0.000 2.075 259 R HA -0.080 4.260 4.340 0.000 0.000 0.232 259 R C 1.293 177.656 176.300 0.106 0.000 1.126 259 R CA 1.939 58.121 56.100 0.137 0.000 0.963 259 R CB -0.013 30.334 30.300 0.078 0.000 0.858 259 R HN 0.229 nan 8.270 nan 0.000 0.435 260 D N -0.221 120.233 120.400 0.091 0.000 2.371 260 D HA -0.079 4.561 4.640 0.000 0.000 0.221 260 D C 1.111 177.453 176.300 0.070 0.000 0.986 260 D CA 0.693 54.729 54.000 0.060 0.000 0.899 260 D CB 0.164 40.987 40.800 0.037 0.000 0.902 260 D HN 0.346 nan 8.370 nan 0.000 0.530 261 I N -1.363 119.284 120.570 0.128 0.000 3.941 261 I HA 0.192 4.362 4.170 0.000 0.000 0.335 261 I C 0.819 176.895 176.117 -0.068 0.000 1.402 261 I CA 0.375 61.737 61.300 0.105 0.000 1.112 261 I CB -0.006 38.154 38.000 0.267 0.000 1.043 261 I HN 0.087 nan 8.210 nan 0.000 0.395 262 G N 1.018 109.777 108.800 -0.070 0.000 2.179 262 G HA2 -0.263 3.697 3.960 0.000 0.000 0.220 262 G HA3 -0.263 3.697 3.960 0.000 0.000 0.220 262 G C 0.014 174.742 174.900 -0.287 0.000 0.990 262 G CA -0.251 44.717 45.100 -0.220 0.000 0.646 262 G HN 0.332 nan 8.290 nan 0.000 0.517 263 F N 0.688 120.657 119.950 0.032 0.000 2.380 263 F HA 0.592 5.119 4.527 0.000 0.000 0.321 263 F C 1.242 177.070 175.800 0.048 0.000 1.103 263 F CA -0.524 57.499 58.000 0.039 0.000 1.067 263 F CB 0.947 39.959 39.000 0.020 0.000 1.265 263 F HN -0.221 nan 8.300 nan 0.000 0.517 264 K N 1.827 122.395 120.400 0.280 0.000 2.535 264 K HA 0.517 4.838 4.320 0.000 0.000 0.242 264 K C -0.308 176.394 176.600 0.170 0.000 1.210 264 K CA -0.337 56.062 56.287 0.188 0.000 1.178 264 K CB 0.296 32.901 32.500 0.175 0.000 1.778 264 K HN 0.633 nan 8.250 nan 0.000 0.372 265 A N 0.770 123.670 122.820 0.134 0.000 2.242 265 A HA 0.863 5.183 4.320 0.000 0.000 0.304 265 A C 0.281 177.872 177.584 0.011 0.000 1.100 265 A CA -0.374 51.691 52.037 0.045 0.000 0.860 265 A CB 0.996 19.999 19.000 0.006 0.000 1.168 265 A HN 0.537 nan 8.150 nan 0.000 0.503 266 G N -1.984 106.785 108.800 -0.052 0.000 2.616 266 G HA2 0.693 4.653 3.960 0.000 0.000 0.294 266 G HA3 0.693 4.653 3.960 0.000 0.000 0.294 266 G C -0.817 174.022 174.900 -0.101 0.000 1.489 266 G CA 0.185 45.254 45.100 -0.052 0.000 0.836 266 G HN 1.542 nan 8.290 nan 0.000 0.527 267 A N 0.537 123.321 122.820 -0.060 0.000 2.299 267 A HA 0.946 5.266 4.320 0.000 0.000 0.332 267 A C -0.620 176.945 177.584 -0.031 0.000 1.131 267 A CA -0.878 51.132 52.037 -0.046 0.000 0.844 267 A CB 1.415 20.424 19.000 0.016 0.000 1.251 267 A HN 1.091 nan 8.150 nan 0.000 0.486 268 I N 1.035 121.602 120.570 -0.005 0.000 2.722 268 I HA 0.406 4.576 4.170 0.000 0.000 0.292 268 I C -1.181 174.971 176.117 0.059 0.000 1.267 268 I CA -0.324 60.950 61.300 -0.044 0.000 1.036 268 I CB 2.077 40.019 38.000 -0.096 0.000 1.281 268 I HN 1.116 nan 8.210 nan 0.000 0.423 269 H N 3.104 122.162 119.070 -0.021 0.000 2.917 269 H HA 0.366 4.922 4.556 0.000 0.000 0.269 269 H C 0.164 175.496 175.328 0.006 0.000 1.488 269 H CA -0.136 55.911 56.048 -0.002 0.000 1.173 269 H CB 0.943 30.701 29.762 -0.007 0.000 1.868 269 H HN 0.539 nan 8.280 nan 0.000 0.600 270 G N 0.272 109.185 108.800 0.188 0.000 2.575 270 G HA2 -0.239 3.722 3.960 0.000 0.000 0.215 270 G HA3 -0.239 3.722 3.960 0.000 0.000 0.215 270 G C 0.672 175.601 174.900 0.048 0.000 1.262 270 G CA 1.035 46.193 45.100 0.097 0.000 0.807 270 G HN 0.697 nan 8.290 nan 0.000 0.567 271 D N 0.250 120.749 120.400 0.165 0.000 2.397 271 D HA -0.064 4.576 4.640 0.000 0.000 0.219 271 D C 0.824 177.116 176.300 -0.014 0.000 0.975 271 D CA 0.302 54.361 54.000 0.099 0.000 0.940 271 D CB -0.082 40.817 40.800 0.166 0.000 0.884 271 D HN 0.052 nan 8.370 nan 0.000 0.505 272 L N 0.771 121.866 121.223 -0.214 0.000 2.380 272 L HA 0.031 4.371 4.340 0.000 0.000 0.273 272 L C 0.682 177.477 176.870 -0.124 0.000 1.138 272 L CA 0.059 54.746 54.840 -0.256 0.000 0.832 272 L CB 1.262 43.020 42.059 -0.501 0.000 1.124 272 L HN -0.247 nan 8.230 nan 0.000 0.454 273 S N 2.485 118.138 115.700 -0.078 0.000 2.563 273 S HA -0.046 4.424 4.470 0.000 0.000 0.284 273 S C 1.107 175.679 174.600 -0.046 0.000 1.331 273 S CA 0.030 58.203 58.200 -0.046 0.000 1.047 273 S CB 0.761 63.943 63.200 -0.031 0.000 0.859 273 S HN 0.781 nan 8.310 nan 0.000 0.514 274 Q N 2.601 122.384 119.800 -0.029 0.000 2.045 274 Q HA -0.141 4.199 4.340 0.000 0.000 0.206 274 Q C 2.405 178.392 176.000 -0.022 0.000 0.991 274 Q CA 2.754 58.543 55.803 -0.023 0.000 0.851 274 Q CB -0.508 28.223 28.738 -0.013 0.000 0.911 274 Q HN 0.955 nan 8.270 nan 0.000 0.418 275 S N 0.058 115.746 115.700 -0.018 0.000 2.359 275 S HA -0.327 4.143 4.470 0.000 0.000 0.222 275 S C 1.912 176.501 174.600 -0.019 0.000 1.038 275 S CA 1.580 59.771 58.200 -0.015 0.000 1.051 275 S CB -0.729 62.464 63.200 -0.012 0.000 0.944 275 S HN 0.413 nan 8.310 nan 0.000 0.433 276 Q N 0.907 120.690 119.800 -0.029 0.000 2.030 276 Q HA -0.086 4.254 4.340 0.000 0.000 0.204 276 Q C 2.647 178.622 176.000 -0.043 0.000 0.986 276 Q CA 1.401 57.182 55.803 -0.036 0.000 0.843 276 Q CB -0.230 28.476 28.738 -0.053 0.000 0.904 276 Q HN 0.495 nan 8.270 nan 0.000 0.420 277 R N 0.342 120.808 120.500 -0.058 0.000 2.133 277 R HA -0.191 4.149 4.340 0.000 0.000 0.247 277 R C 2.024 178.311 176.300 -0.022 0.000 1.151 277 R CA 1.335 57.403 56.100 -0.054 0.000 0.971 277 R CB -0.194 30.077 30.300 -0.049 0.000 0.866 277 R HN 0.372 nan 8.270 nan 0.000 0.447 278 E N 0.621 120.813 120.200 -0.013 0.000 2.046 278 E HA -0.139 4.211 4.350 0.000 0.000 0.190 278 E C 1.869 178.477 176.600 0.012 0.000 0.982 278 E CA 1.099 57.501 56.400 0.003 0.000 0.800 278 E CB -0.101 29.599 29.700 0.000 0.000 0.756 278 E HN 0.362 nan 8.360 nan 0.000 0.449 279 K N 0.653 121.057 120.400 0.007 0.000 2.211 279 K HA -0.035 4.285 4.320 0.000 0.000 0.203 279 K C 2.186 178.804 176.600 0.029 0.000 1.050 279 K CA 0.573 56.870 56.287 0.016 0.000 0.945 279 K CB 0.080 32.585 32.500 0.008 0.000 0.732 279 K HN -0.070 nan 8.250 nan 0.000 0.451 280 V N 1.641 121.567 119.914 0.020 0.000 2.407 280 V HA -0.191 3.930 4.120 0.000 0.000 0.245 280 V C 2.096 178.237 176.094 0.079 0.000 1.041 280 V CA 1.220 63.536 62.300 0.026 0.000 1.040 280 V CB -0.252 31.559 31.823 -0.019 0.000 0.671 280 V HN 0.263 nan 8.190 nan 0.000 0.455 281 I N -0.046 120.569 120.570 0.075 0.000 2.361 281 I HA -0.186 3.984 4.170 0.000 0.000 0.251 281 I C 2.588 178.797 176.117 0.152 0.000 1.133 281 I CA 1.534 62.920 61.300 0.143 0.000 1.413 281 I CB -1.111 36.943 38.000 0.091 0.000 1.073 281 I HN 0.335 nan 8.210 nan 0.000 0.424 282 R N 0.607 121.162 120.500 0.091 0.000 2.061 282 R HA -0.074 4.266 4.340 0.000 0.000 0.230 282 R C 2.397 178.751 176.300 0.089 0.000 1.140 282 R CA 1.061 57.201 56.100 0.067 0.000 0.940 282 R CB -0.390 29.934 30.300 0.039 0.000 0.839 282 R HN 0.274 nan 8.270 nan 0.000 0.429 283 L N 0.008 121.291 121.223 0.100 0.000 2.129 283 L HA -0.226 4.114 4.340 0.000 0.000 0.212 283 L C 2.347 179.339 176.870 0.203 0.000 1.087 283 L CA 1.060 55.971 54.840 0.117 0.000 0.757 283 L CB -0.415 41.704 42.059 0.101 0.000 0.896 283 L HN 0.176 nan 8.230 nan 0.000 0.434 284 F N 1.531 121.509 119.950 0.047 0.000 2.074 284 F HA -0.182 4.345 4.527 0.000 0.000 0.293 284 F C 2.576 178.473 175.800 0.160 0.000 1.116 284 F CA 1.682 59.728 58.000 0.076 0.000 1.212 284 F CB -0.445 38.554 39.000 -0.001 0.000 0.998 284 F HN 0.009 nan 8.300 nan 0.000 0.471 285 K N 0.134 120.534 120.400 0.000 0.000 2.044 285 K HA -0.270 4.050 4.320 0.000 0.000 0.210 285 K C 1.727 178.271 176.600 -0.094 0.000 1.049 285 K CA 2.188 58.410 56.287 -0.109 0.000 0.927 285 K CB -1.101 31.379 32.500 -0.034 0.000 0.713 285 K HN 0.436 nan 8.250 nan 0.000 0.443 286 Q N 0.728 120.512 119.800 -0.027 0.000 2.437 286 Q HA -0.011 4.329 4.340 0.000 0.000 0.210 286 Q C -0.035 175.938 176.000 -0.045 0.000 0.972 286 Q CA 0.770 56.551 55.803 -0.036 0.000 0.903 286 Q CB -0.058 28.681 28.738 0.001 0.000 0.967 286 Q HN 0.344 nan 8.270 nan 0.000 0.486 287 K N -0.960 119.446 120.400 0.011 0.000 3.379 287 K HA -0.172 4.148 4.320 0.000 0.000 0.300 287 K C 0.559 177.231 176.600 0.120 0.000 1.302 287 K CA 0.500 56.828 56.287 0.068 0.000 0.877 287 K CB -0.791 31.598 32.500 -0.185 0.000 1.343 287 K HN 0.105 nan 8.250 nan 0.000 0.488 288 K N 0.418 120.892 120.400 0.122 0.000 2.155 288 K HA 0.068 4.388 4.320 0.000 0.000 0.203 288 K C 1.021 177.714 176.600 0.154 0.000 1.052 288 K CA 0.879 57.230 56.287 0.107 0.000 0.948 288 K CB 0.190 32.741 32.500 0.085 0.000 0.728 288 K HN 0.327 nan 8.250 nan 0.000 0.448 289 I N 2.071 122.780 120.570 0.232 0.000 2.359 289 I HA 0.159 4.330 4.170 0.000 0.000 0.284 289 I C 1.077 177.465 176.117 0.452 0.000 1.018 289 I CA -0.311 61.151 61.300 0.270 0.000 1.173 289 I CB 1.316 39.450 38.000 0.224 0.000 1.326 289 I HN -0.037 nan 8.210 nan 0.000 0.462 290 R N 5.184 125.918 120.500 0.390 0.000 2.240 290 R HA 0.244 4.584 4.340 0.000 0.000 0.203 290 R C 0.067 176.610 176.300 0.404 0.000 1.011 290 R CA 0.838 57.251 56.100 0.522 0.000 1.007 290 R CB 0.157 30.734 30.300 0.461 0.000 0.911 290 R HN 0.478 nan 8.270 nan 0.000 0.468 291 I N 1.787 122.496 120.570 0.231 0.000 2.448 291 I HA 0.157 4.327 4.170 0.000 0.000 0.281 291 I C -1.191 174.771 176.117 -0.258 0.000 1.027 291 I CA -0.913 60.409 61.300 0.037 0.000 1.111 291 I CB 2.053 40.087 38.000 0.057 0.000 1.236 291 I HN -0.128 nan 8.210 nan 0.000 0.452 292 L N 8.282 129.120 121.223 -0.642 0.000 2.255 292 L HA 0.514 4.854 4.340 0.000 0.000 0.289 292 L C -0.547 176.025 176.870 -0.497 0.000 1.046 292 L CA -0.167 54.247 54.840 -0.711 0.000 0.816 292 L CB 0.686 41.980 42.059 -1.275 0.000 1.197 292 L HN 0.330 nan 8.230 nan 0.000 0.427 293 I N 5.223 125.592 120.570 -0.335 0.000 2.365 293 I HA 0.696 4.866 4.170 0.000 0.000 0.291 293 I C 0.336 176.310 176.117 -0.239 0.000 1.004 293 I CA 0.235 61.368 61.300 -0.278 0.000 1.311 293 I CB 1.173 39.051 38.000 -0.203 0.000 1.401 293 I HN 0.738 nan 8.210 nan 0.000 0.491 294 A N 3.550 126.223 122.820 -0.244 0.000 2.609 294 A HA 0.847 5.168 4.320 0.000 0.000 0.291 294 A C -0.367 177.284 177.584 0.111 0.000 1.096 294 A CA -0.590 51.386 52.037 -0.100 0.000 0.684 294 A CB 1.157 20.053 19.000 -0.173 0.000 1.282 294 A HN 0.631 nan 8.150 nan 0.000 0.412 295 T N -1.409 113.252 114.554 0.179 0.000 2.912 295 T HA 0.414 4.764 4.350 0.000 0.000 0.280 295 T C 0.274 175.143 174.700 0.282 0.000 0.989 295 T CA -0.173 62.066 62.100 0.231 0.000 0.995 295 T CB 0.922 69.880 68.868 0.149 0.000 1.077 295 T HN 0.454 nan 8.240 nan 0.000 0.531 296 D N 0.207 120.725 120.400 0.197 0.000 2.172 296 D HA -0.097 4.544 4.640 0.000 0.000 0.196 296 D C 1.346 177.719 176.300 0.121 0.000 0.999 296 D CA 0.682 54.748 54.000 0.109 0.000 0.856 296 D CB -0.509 40.325 40.800 0.056 0.000 0.934 296 D HN 0.363 nan 8.370 nan 0.000 0.453 300 R N -0.015 120.496 120.500 0.019 0.000 2.412 300 R HA 0.357 4.697 4.340 0.000 0.000 0.212 300 R C 1.432 177.700 176.300 -0.054 0.000 0.878 300 R CA 0.625 56.688 56.100 -0.062 0.000 1.022 300 R CB 0.432 30.720 30.300 -0.019 0.000 1.265 300 R HN 0.186 nan 8.270 nan 0.000 0.620 301 G N 0.514 109.309 108.800 -0.009 0.000 4.144 301 G HA2 0.421 4.381 3.960 0.000 0.000 0.297 301 G HA3 0.421 4.381 3.960 0.000 0.000 0.297 301 G C 0.207 175.110 174.900 0.006 0.000 1.090 301 G CA -0.103 44.994 45.100 -0.005 0.000 0.870 301 G HN -0.007 nan 8.290 nan 0.000 0.532 302 I N -1.882 118.694 120.570 0.010 0.000 2.164 302 I HA 0.399 4.569 4.170 0.000 0.000 0.197 302 I C -0.753 175.372 176.117 0.013 0.000 0.374 302 I CA -0.765 60.545 61.300 0.017 0.000 3.258 302 I CB 0.544 38.559 38.000 0.024 0.000 1.510 302 I HN 0.044 nan 8.210 nan 0.000 0.537 303 D N 1.051 121.466 120.400 0.025 0.000 10.484 303 D HA -0.107 4.534 4.640 0.000 0.000 0.318 303 D C -0.859 175.433 176.300 -0.013 0.000 3.002 303 D CA 0.466 54.474 54.000 0.014 0.000 2.679 303 D CB 0.277 41.063 40.800 -0.023 0.000 1.149 303 D HN 0.240 nan 8.370 nan 0.000 0.891 304 V N 4.561 124.469 119.914 -0.009 0.000 3.157 304 V HA 0.379 4.499 4.120 0.000 0.000 0.361 304 V C 0.400 176.462 176.094 -0.053 0.000 1.421 304 V CA 0.070 62.355 62.300 -0.025 0.000 1.213 304 V CB -0.149 31.676 31.823 0.003 0.000 1.164 304 V HN 0.650 nan 8.190 nan 0.000 0.559 305 N N -0.392 118.262 118.700 -0.078 0.000 3.951 305 N HA 0.079 4.819 4.740 0.000 0.000 0.222 305 N C -2.244 173.221 175.510 -0.075 0.000 1.352 305 N CA -0.539 52.460 53.050 -0.086 0.000 0.852 305 N CB 1.447 39.885 38.487 -0.081 0.000 1.444 305 N HN 0.191 nan 8.380 nan 0.000 0.473 306 D N 1.429 121.794 120.400 -0.059 0.000 2.229 306 D HA 0.507 5.148 4.640 0.000 0.000 0.249 306 D C -0.909 175.399 176.300 0.014 0.000 1.027 306 D CA -0.046 53.936 54.000 -0.030 0.000 0.923 306 D CB 1.188 41.972 40.800 -0.027 0.000 1.174 306 D HN 0.373 nan 8.370 nan 0.000 0.443 307 L N 2.561 123.797 121.223 0.021 0.000 2.354 307 L HA 0.366 4.707 4.340 0.000 0.000 0.269 307 L C 1.592 178.467 176.870 0.008 0.000 1.005 307 L CA -1.077 53.776 54.840 0.022 0.000 0.819 307 L CB 1.533 43.590 42.059 -0.005 0.000 1.311 307 L HN 0.304 nan 8.230 nan 0.000 0.423 308 N N 0.832 119.524 118.700 -0.013 0.000 2.058 308 N HA -0.080 4.660 4.740 0.000 0.000 0.191 308 N C 0.323 175.816 175.510 -0.027 0.000 1.037 308 N CA 1.476 54.507 53.050 -0.033 0.000 0.848 308 N CB 0.052 38.494 38.487 -0.075 0.000 1.021 308 N HN 0.792 nan 8.380 nan 0.000 0.422 309 C N -2.038 117.220 119.300 -0.069 0.000 3.171 309 C HA 0.779 5.239 4.460 0.000 0.000 0.308 309 C C -0.589 174.437 174.990 0.061 0.000 1.334 309 C CA -0.896 58.134 59.018 0.020 0.000 1.473 309 C CB 1.441 29.227 27.740 0.077 0.000 1.866 309 C HN -0.032 nan 8.230 nan 0.000 0.465 310 V N 2.210 122.197 119.914 0.122 0.000 2.531 310 V HA 0.552 4.673 4.120 0.000 0.000 0.301 310 V C -0.421 175.772 176.094 0.165 0.000 1.034 310 V CA -0.248 62.148 62.300 0.161 0.000 0.865 310 V CB 1.605 33.550 31.823 0.204 0.000 0.995 310 V HN 0.815 nan 8.190 nan 0.000 0.424 311 I N 4.431 125.102 120.570 0.168 0.000 2.389 311 I HA 0.411 4.581 4.170 0.000 0.000 0.288 311 I C -0.265 175.944 176.117 0.153 0.000 0.999 311 I CA -0.576 60.800 61.300 0.126 0.000 1.129 311 I CB 1.718 39.767 38.000 0.082 0.000 1.288 311 I HN 0.515 nan 8.210 nan 0.000 0.444 312 N N 5.780 124.538 118.700 0.098 0.000 2.415 312 N HA 0.010 4.750 4.740 0.000 0.000 0.250 312 N C 0.571 176.141 175.510 0.099 0.000 1.127 312 N CA -0.043 53.062 53.050 0.092 0.000 0.945 312 N CB 0.782 39.208 38.487 -0.101 0.000 1.196 312 N HN 0.579 nan 8.380 nan 0.000 0.499 313 Y N 2.117 122.456 120.300 0.065 0.000 2.274 313 Y HA -0.160 4.391 4.550 0.000 0.000 0.290 313 Y C 0.580 176.543 175.900 0.105 0.000 1.145 313 Y CA 1.404 59.538 58.100 0.056 0.000 1.203 313 Y CB 0.009 38.503 38.460 0.057 0.000 0.984 313 Y HN 0.577 nan 8.280 nan 0.000 0.533 314 H N -0.025 119.090 119.070 0.077 0.000 2.609 314 H HA 0.420 4.976 4.556 0.000 0.000 0.344 314 H C -1.689 173.634 175.328 -0.010 0.000 1.040 314 H CA -1.335 54.715 56.048 0.003 0.000 1.216 314 H CB 1.188 30.996 29.762 0.076 0.000 1.529 314 H HN 0.077 nan 8.280 nan 0.000 0.519 315 L N 7.176 128.003 121.223 -0.659 0.000 2.265 315 L HA 0.534 4.875 4.340 0.000 0.000 0.288 315 L C -2.706 173.762 176.870 -0.670 0.000 1.058 315 L CA -1.704 52.831 54.840 -0.508 0.000 0.809 315 L CB 0.683 42.568 42.059 -0.290 0.000 1.179 315 L HN 0.549 nan 8.230 nan 0.000 0.429 316 P HA 0.056 nan 4.420 nan 0.000 0.271 316 P C -0.147 177.115 177.300 -0.062 0.000 1.218 316 P CA -0.198 62.801 63.100 -0.167 0.000 0.780 316 P CB 0.641 32.303 31.700 -0.062 0.000 0.901 317 Q N 2.768 122.574 119.800 0.009 0.000 2.170 317 Q HA -0.167 4.173 4.340 0.000 0.000 0.203 317 Q C 0.433 176.474 176.000 0.068 0.000 0.976 317 Q CA 1.013 56.836 55.803 0.033 0.000 0.858 317 Q CB -0.039 28.722 28.738 0.037 0.000 0.907 317 Q HN 0.416 nan 8.270 nan 0.000 0.433 318 N N 0.689 119.424 118.700 0.058 0.000 2.430 318 N HA 0.051 4.791 4.740 0.000 0.000 0.265 318 N C -2.153 173.396 175.510 0.066 0.000 1.100 318 N CA -1.395 51.695 53.050 0.066 0.000 0.961 318 N CB 1.568 40.072 38.487 0.029 0.000 1.075 318 N HN 0.038 nan 8.380 nan 0.000 0.478 319 P HA -0.064 nan 4.420 nan 0.000 0.218 319 P C 0.782 178.052 177.300 -0.051 0.000 1.149 319 P CA 0.944 64.038 63.100 -0.009 0.000 0.817 319 P CB 0.426 32.060 31.700 -0.110 0.000 0.785 320 E N -0.571 119.577 120.200 -0.088 0.000 2.106 320 E HA -0.088 4.263 4.350 0.000 0.000 0.192 320 E C 1.996 178.410 176.600 -0.311 0.000 0.984 320 E CA 1.126 57.396 56.400 -0.217 0.000 0.806 320 E CB -0.811 28.759 29.700 -0.217 0.000 0.750 320 E HN 0.242 nan 8.360 nan 0.000 0.458 321 S N 0.340 115.947 115.700 -0.154 0.000 2.402 321 S HA -0.091 4.379 4.470 0.000 0.000 0.229 321 S C 1.007 175.569 174.600 -0.063 0.000 1.021 321 S CA 0.333 58.466 58.200 -0.112 0.000 0.974 321 S CB -0.330 62.837 63.200 -0.055 0.000 0.800 321 S HN 0.362 nan 8.310 nan 0.000 0.484 325 R N 1.315 121.773 120.500 -0.070 0.000 2.051 325 R HA 0.020 4.360 4.340 0.000 0.000 0.225 325 R C 2.090 178.413 176.300 0.038 0.000 1.155 325 R CA 1.751 57.677 56.100 -0.290 0.000 0.945 325 R CB -0.234 29.695 30.300 -0.619 0.000 0.840 325 R HN 0.289 nan 8.270 nan 0.000 0.432 326 I N -1.098 119.519 120.570 0.079 0.000 3.241 326 I HA 0.067 4.237 4.170 0.000 0.000 0.280 326 I C 1.068 177.271 176.117 0.143 0.000 1.320 326 I CA 0.919 62.308 61.300 0.149 0.000 1.413 326 I CB -0.243 37.905 38.000 0.246 0.000 1.060 326 I HN -0.005 nan 8.210 nan 0.000 0.500 327 G N 1.901 110.780 108.800 0.131 0.000 3.581 327 G HA2 0.267 4.228 3.960 0.000 0.000 0.255 327 G HA3 0.267 4.228 3.960 0.000 0.000 0.255 327 G C 0.801 175.748 174.900 0.078 0.000 1.121 327 G CA -0.445 44.719 45.100 0.107 0.000 1.739 327 G HN 0.336 nan 8.290 nan 0.000 0.646 328 R N -0.742 119.809 120.500 0.085 0.000 2.551 328 R HA 0.066 4.406 4.340 0.000 0.000 0.316 328 R C 1.114 177.443 176.300 0.048 0.000 0.934 328 R CA 0.314 56.451 56.100 0.061 0.000 1.117 328 R CB 0.323 30.694 30.300 0.118 0.000 1.626 328 R HN 0.287 nan 8.270 nan 0.000 0.513 329 T N -0.259 114.333 114.554 0.064 0.000 3.042 329 T HA 0.081 4.432 4.350 0.000 0.000 0.245 329 T C 1.201 175.929 174.700 0.047 0.000 1.029 329 T CA 0.570 62.703 62.100 0.054 0.000 1.120 329 T CB 0.005 68.914 68.868 0.068 0.000 0.917 329 T HN 0.284 nan 8.240 nan 0.000 0.467 330 G N 2.943 111.777 108.800 0.056 0.000 2.147 330 G HA2 0.114 4.075 3.960 0.000 0.000 0.269 330 G HA3 0.114 4.075 3.960 0.000 0.000 0.269 330 G C -0.129 174.801 174.900 0.050 0.000 0.912 330 G CA 0.077 45.210 45.100 0.055 0.000 1.057 330 G HN 0.379 nan 8.290 nan 0.000 0.364 331 R N 2.089 122.617 120.500 0.047 0.000 2.832 331 R HA 0.650 4.990 4.340 0.000 0.000 0.271 331 R C -0.097 176.232 176.300 0.048 0.000 0.996 331 R CA -0.810 55.319 56.100 0.048 0.000 0.977 331 R CB 1.383 31.706 30.300 0.038 0.000 1.168 331 R HN 0.514 nan 8.270 nan 0.000 0.482 332 A N 1.308 124.159 122.820 0.051 0.000 2.310 332 A HA 0.470 4.790 4.320 0.000 0.000 0.300 332 A C 0.895 178.496 177.584 0.030 0.000 1.269 332 A CA 0.397 52.455 52.037 0.034 0.000 0.909 332 A CB 0.074 19.084 19.000 0.016 0.000 1.144 332 A HN 1.069 nan 8.150 nan 0.000 0.540 333 G N 1.878 110.694 108.800 0.027 0.000 2.199 333 G HA2 -0.193 3.767 3.960 0.000 0.000 0.254 333 G HA3 -0.193 3.767 3.960 0.000 0.000 0.254 333 G C 0.221 175.136 174.900 0.024 0.000 0.982 333 G CA 0.664 45.779 45.100 0.025 0.000 0.632 333 G HN 0.725 nan 8.290 nan 0.000 0.529 334 K N 0.100 120.516 120.400 0.026 0.000 2.444 334 K HA 0.546 4.866 4.320 0.000 0.000 0.252 334 K C -0.084 176.532 176.600 0.027 0.000 0.993 334 K CA -0.852 55.449 56.287 0.023 0.000 0.847 334 K CB 1.564 34.076 32.500 0.020 0.000 1.340 334 K HN 0.238 nan 8.250 nan 0.000 0.446 335 K N 0.435 120.851 120.400 0.026 0.000 2.218 335 K HA 0.397 4.717 4.320 0.000 0.000 0.276 335 K C 0.560 177.180 176.600 0.033 0.000 1.022 335 K CA -0.416 55.889 56.287 0.030 0.000 0.946 335 K CB 0.857 33.374 32.500 0.028 0.000 1.000 335 K HN 0.722 nan 8.250 nan 0.000 0.468 336 G N 1.356 110.180 108.800 0.041 0.000 2.491 336 G HA2 0.453 4.413 3.960 0.000 0.000 0.327 336 G HA3 0.453 4.413 3.960 0.000 0.000 0.327 336 G C -1.184 173.749 174.900 0.055 0.000 1.189 336 G CA -0.426 44.702 45.100 0.048 0.000 0.956 336 G HN 0.467 nan 8.290 nan 0.000 0.491 337 K N -0.573 119.865 120.400 0.063 0.000 2.581 337 K HA 0.583 4.903 4.320 0.000 0.000 0.249 337 K C -1.429 175.226 176.600 0.091 0.000 0.966 337 K CA -0.662 55.669 56.287 0.073 0.000 0.811 337 K CB 1.800 34.339 32.500 0.065 0.000 1.223 337 K HN 0.730 nan 8.250 nan 0.000 0.438 338 A N 5.147 128.028 122.820 0.101 0.000 2.411 338 A HA 0.572 4.892 4.320 0.000 0.000 0.285 338 A C -1.267 176.373 177.584 0.094 0.000 1.129 338 A CA -0.697 51.402 52.037 0.103 0.000 0.736 338 A CB 0.285 19.354 19.000 0.116 0.000 1.186 338 A HN 0.557 nan 8.150 nan 0.000 0.445 339 I N 1.451 122.072 120.570 0.084 0.000 2.377 339 I HA 0.480 4.650 4.170 0.000 0.000 0.293 339 I C 0.342 176.490 176.117 0.052 0.000 0.987 339 I CA 0.003 61.348 61.300 0.074 0.000 1.185 339 I CB 2.056 40.095 38.000 0.065 0.000 1.341 339 I HN 0.406 nan 8.210 nan 0.000 0.455 340 S N 6.211 121.950 115.700 0.064 0.000 2.454 340 S HA 0.651 5.121 4.470 0.000 0.000 0.306 340 S C -0.230 174.396 174.600 0.043 0.000 1.100 340 S CA -0.550 57.657 58.200 0.011 0.000 1.087 340 S CB 1.109 64.285 63.200 -0.041 0.000 1.019 340 S HN 0.365 nan 8.310 nan 0.000 0.480 341 I N 4.497 125.054 120.570 -0.022 0.000 2.315 341 I HA 0.455 4.626 4.170 0.000 0.000 0.291 341 I C -0.215 175.859 176.117 -0.072 0.000 1.006 341 I CA -0.423 60.851 61.300 -0.044 0.000 1.265 341 I CB 0.480 38.396 38.000 -0.139 0.000 1.387 341 I HN 0.590 nan 8.210 nan 0.000 0.475 342 I N 3.377 123.937 120.570 -0.016 0.000 2.969 342 I HA 0.614 4.784 4.170 0.000 0.000 0.307 342 I C -0.855 175.267 176.117 0.009 0.000 1.149 342 I CA -0.912 60.367 61.300 -0.035 0.000 1.008 342 I CB 2.120 40.072 38.000 -0.081 0.000 1.232 342 I HN 0.488 nan 8.210 nan 0.000 0.435 343 N N 2.187 120.891 118.700 0.007 0.000 2.530 343 N HA 0.390 5.130 4.740 0.000 0.000 0.283 343 N C 0.603 176.139 175.510 0.043 0.000 1.238 343 N CA -0.876 52.188 53.050 0.024 0.000 0.971 343 N CB 0.570 39.063 38.487 0.010 0.000 1.195 343 N HN 0.721 nan 8.380 nan 0.000 0.583 344 R N -0.456 120.060 120.500 0.026 0.000 2.159 344 R HA -0.010 4.331 4.340 0.000 0.000 0.237 344 R C 1.246 177.553 176.300 0.012 0.000 1.131 344 R CA 1.619 57.721 56.100 0.003 0.000 0.982 344 R CB -0.114 30.173 30.300 -0.023 0.000 0.868 344 R HN 0.686 nan 8.270 nan 0.000 0.453 345 R N -0.416 120.098 120.500 0.024 0.000 2.276 345 R HA 0.078 4.418 4.340 0.000 0.000 0.196 345 R C 0.555 176.885 176.300 0.050 0.000 0.961 345 R CA 0.633 56.751 56.100 0.030 0.000 1.024 345 R CB 0.196 30.507 30.300 0.018 0.000 0.940 345 R HN 0.289 nan 8.270 nan 0.000 0.480 346 E N 0.275 120.507 120.200 0.053 0.000 2.311 346 E HA -0.013 4.337 4.350 0.000 0.000 0.198 346 E C -0.059 176.561 176.600 0.034 0.000 1.115 346 E CA -0.133 56.283 56.400 0.027 0.000 1.140 346 E CB 0.232 29.924 29.700 -0.014 0.000 1.204 346 E HN 0.290 nan 8.360 nan 0.000 0.446 347 Y N 1.165 121.420 120.300 -0.076 0.000 2.301 347 Y HA -0.025 4.526 4.550 0.000 0.000 0.295 347 Y C 2.022 177.889 175.900 -0.055 0.000 1.126 347 Y CA 0.854 58.898 58.100 -0.093 0.000 1.154 347 Y CB 0.453 38.875 38.460 -0.063 0.000 1.075 347 Y HN -0.123 nan 8.280 nan 0.000 0.534 348 K N 0.744 121.222 120.400 0.131 0.000 2.113 348 K HA -0.260 4.060 4.320 0.000 0.000 0.208 348 K C 2.004 178.621 176.600 0.029 0.000 1.047 348 K CA 1.549 57.878 56.287 0.071 0.000 0.928 348 K CB -0.292 32.239 32.500 0.052 0.000 0.716 348 K HN 0.325 nan 8.250 nan 0.000 0.446 349 K N 1.033 121.438 120.400 0.009 0.000 1.973 349 K HA -0.151 4.170 4.320 0.000 0.000 0.210 349 K C 2.246 178.846 176.600 0.001 0.000 1.045 349 K CA 1.000 57.301 56.287 0.023 0.000 0.937 349 K CB -0.294 32.203 32.500 -0.005 0.000 0.721 349 K HN -0.003 nan 8.250 nan 0.000 0.438 350 L N 2.182 123.332 121.223 -0.120 0.000 2.010 350 L HA -0.258 4.082 4.340 0.000 0.000 0.219 350 L C 2.248 179.017 176.870 -0.169 0.000 1.077 350 L CA 1.825 56.547 54.840 -0.197 0.000 0.773 350 L CB -0.750 41.035 42.059 -0.458 0.000 0.892 350 L HN 0.193 nan 8.230 nan 0.000 0.436 351 R N -1.015 119.369 120.500 -0.194 0.000 2.096 351 R HA -0.254 4.086 4.340 0.000 0.000 0.240 351 R C 2.261 178.535 176.300 -0.043 0.000 1.139 351 R CA 2.103 58.130 56.100 -0.121 0.000 0.952 351 R CB -1.602 28.655 30.300 -0.070 0.000 0.854 351 R HN 0.601 nan 8.270 nan 0.000 0.436 352 Y N 1.352 121.597 120.300 -0.092 0.000 2.224 352 Y HA -0.134 4.416 4.550 0.000 0.000 0.289 352 Y C 2.147 177.998 175.900 -0.081 0.000 1.146 352 Y CA 1.024 59.083 58.100 -0.069 0.000 1.182 352 Y CB -0.131 38.297 38.460 -0.052 0.000 0.983 352 Y HN -0.106 nan 8.280 nan 0.000 0.524 353 I N 0.452 120.926 120.570 -0.160 0.000 2.179 353 I HA -0.278 3.893 4.170 0.000 0.000 0.242 353 I C 2.152 178.075 176.117 -0.322 0.000 1.088 353 I CA 1.692 62.844 61.300 -0.247 0.000 1.357 353 I CB -1.293 36.639 38.000 -0.114 0.000 1.051 353 I HN 0.361 nan 8.210 nan 0.000 0.409 354 E N 0.655 120.715 120.200 -0.233 0.000 2.023 354 E HA -0.273 4.078 4.350 0.000 0.000 0.196 354 E C 2.283 178.762 176.600 -0.202 0.000 1.003 354 E CA 1.520 57.802 56.400 -0.197 0.000 0.809 354 E CB -0.353 29.270 29.700 -0.129 0.000 0.755 354 E HN 0.415 nan 8.360 nan 0.000 0.449 355 R N 1.490 121.869 120.500 -0.202 0.000 2.091 355 R HA -0.079 4.261 4.340 0.000 0.000 0.238 355 R C 1.042 177.186 176.300 -0.261 0.000 1.136 355 R CA 1.177 57.166 56.100 -0.185 0.000 0.959 355 R CB -0.213 30.012 30.300 -0.126 0.000 0.856 355 R HN 0.106 nan 8.270 nan 0.000 0.437 359 L N 0.565 121.709 121.223 -0.131 0.000 2.286 359 L HA 0.569 4.909 4.340 0.000 0.000 0.265 359 L C -0.460 176.361 176.870 -0.082 0.000 1.012 359 L CA -0.978 53.789 54.840 -0.123 0.000 0.818 359 L CB 1.966 43.900 42.059 -0.210 0.000 1.337 359 L HN 0.084 nan 8.230 nan 0.000 0.438 360 K N 2.035 122.406 120.400 -0.048 0.000 2.613 360 K HA 0.531 4.851 4.320 0.000 0.000 0.248 360 K C -1.646 174.966 176.600 0.021 0.000 0.959 360 K CA -0.298 55.983 56.287 -0.011 0.000 0.855 360 K CB 1.057 33.555 32.500 -0.003 0.000 1.143 360 K HN 0.468 nan 8.250 nan 0.000 0.437 361 I N 4.861 125.465 120.570 0.057 0.000 2.359 361 I HA 0.266 4.437 4.170 0.000 0.000 0.284 361 I C 0.458 176.666 176.117 0.152 0.000 1.018 361 I CA -1.001 60.376 61.300 0.128 0.000 1.173 361 I CB 1.244 39.367 38.000 0.205 0.000 1.326 361 I HN 0.474 nan 8.210 nan 0.000 0.462 362 K N 5.255 125.692 120.400 0.062 0.000 3.015 362 K HA 0.409 4.729 4.320 0.000 0.000 0.340 362 K C -0.096 176.362 176.600 -0.237 0.000 1.002 362 K CA -0.128 56.149 56.287 -0.017 0.000 1.190 362 K CB 0.431 32.914 32.500 -0.028 0.000 1.241 362 K HN 0.455 nan 8.250 nan 0.000 0.507 363 K N -0.218 120.006 120.400 -0.294 0.000 2.444 363 K HA 0.542 4.862 4.320 0.000 0.000 0.252 363 K C -1.104 175.319 176.600 -0.295 0.000 0.993 363 K CA -0.606 55.361 56.287 -0.533 0.000 0.847 363 K CB 1.210 33.439 32.500 -0.452 0.000 1.340 363 K HN 0.306 nan 8.250 nan 0.000 0.446 364 L N 1.578 122.626 121.223 -0.293 0.000 2.415 364 L HA 0.632 4.972 4.340 0.000 0.000 0.256 364 L C -0.881 175.932 176.870 -0.096 0.000 1.010 364 L CA -0.999 53.759 54.840 -0.137 0.000 0.826 364 L CB 2.275 44.279 42.059 -0.092 0.000 1.405 364 L HN 0.620 nan 8.230 nan 0.000 0.410 365 K N 0.000 120.370 120.400 -0.050 0.000 2.780 365 K HA 0.000 4.320 4.320 0.000 0.000 0.191 365 K CA 0.000 56.272 56.287 -0.024 0.000 0.838 365 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 365 K HN 0.000 nan 8.250 nan 0.000 0.543