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 1jpu_1_A DATA FIRST_RESID 3 DATA SEQUENCE AERVFISPAK YVQGKNVITK IANYLEGIGN KTVVIADEIV WKIAGHTIVN DATA SEQUENCE ELKKGNIAAE EVVFSGEASR NEVERIANIA RKAEAAIVIG VGGGKTLDTA DATA SEQUENCE KAVADELDAY IVIVPTAAST DAPTSALSVX XXXXGVFESY RFYKKNPDLV DATA SEQUENCE LVDTKIIANA PPRLLASGIA DALATWVEAR SVIKSGGKTM AGGIPTIAAE DATA SEQUENCE AIAEKCEQTL FKYGKLAYES VKAKVVTPAL EAVVEANTLL SGLGFESGGL DATA SEQUENCE AAAHAIHNGF TALEGEIHHL THGEKVAFGT LVQLALEEHS QQEIERYIEL DATA SEQUENCE YLCLDLPVTL EDIKLKDASR EDILKVAKAA TAEGETIHNA FNVTADDVAD DATA SEQUENCE AIFAADQYAK AYKEKH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.585 177.584 0.001 0.000 1.274 3 A CA 0.000 52.037 52.037 0.000 0.000 0.836 3 A CB 0.000 19.000 19.000 0.001 0.000 0.831 4 E N 1.890 122.091 120.200 0.001 0.000 2.301 4 E HA 0.549 4.894 4.350 -0.008 0.000 0.275 4 E C -0.131 176.473 176.600 0.007 0.000 1.030 4 E CA -0.731 55.671 56.400 0.002 0.000 0.852 4 E CB 1.112 30.811 29.700 -0.002 0.000 1.060 4 E HN 0.712 nan 8.360 nan 0.000 0.401 5 R N 0.645 121.153 120.500 0.012 0.000 2.474 5 R HA 0.604 4.939 4.340 -0.008 0.000 0.295 5 R C -0.987 175.334 176.300 0.035 0.000 0.980 5 R CA -0.881 55.234 56.100 0.024 0.000 0.934 5 R CB 1.418 31.733 30.300 0.025 0.000 1.101 5 R HN 0.326 nan 8.270 nan 0.000 0.469 6 V N 3.376 123.319 119.914 0.048 0.000 2.709 6 V HA 0.510 4.625 4.120 -0.008 0.000 0.308 6 V C -1.343 174.823 176.094 0.120 0.000 1.062 6 V CA -0.812 61.521 62.300 0.055 0.000 0.901 6 V CB 1.750 33.572 31.823 -0.001 0.000 1.003 6 V HN 0.757 nan 8.190 nan 0.000 0.425 7 F N 6.283 126.209 119.950 -0.041 0.000 2.547 7 F HA 0.839 5.362 4.527 -0.008 0.000 0.316 7 F C -0.566 175.205 175.800 -0.048 0.000 1.121 7 F CA -0.677 57.296 58.000 -0.044 0.000 0.911 7 F CB 1.408 40.386 39.000 -0.036 0.000 1.179 7 F HN 0.552 nan 8.300 nan 0.000 0.443 8 I N 2.110 122.271 120.570 -0.682 0.000 2.892 8 I HA 0.901 5.066 4.170 -0.008 0.000 0.306 8 I C -1.045 174.642 176.117 -0.718 0.000 1.078 8 I CA -0.768 60.242 61.300 -0.485 0.000 1.032 8 I CB 2.088 39.929 38.000 -0.265 0.000 1.229 8 I HN 0.592 nan 8.210 nan 0.000 0.435 9 S N 3.022 118.503 115.700 -0.366 0.000 2.567 9 S HA 0.607 5.072 4.470 -0.008 0.000 0.270 9 S C -3.017 171.515 174.600 -0.113 0.000 1.152 9 S CA -0.836 57.200 58.200 -0.274 0.000 0.835 9 S CB 2.049 65.156 63.200 -0.155 0.000 1.115 9 S HN 0.719 nan 8.310 nan 0.000 0.459 10 P HA 0.294 nan 4.420 nan 0.000 0.272 10 P C 0.485 177.776 177.300 -0.014 0.000 1.230 10 P CA -0.166 62.911 63.100 -0.039 0.000 0.788 10 P CB 0.706 32.400 31.700 -0.010 0.000 0.949 11 A N 2.254 125.060 122.820 -0.024 0.000 1.930 11 A HA -0.088 4.227 4.320 -0.008 0.000 0.217 11 A C 1.077 178.677 177.584 0.027 0.000 1.175 11 A CA 1.483 53.522 52.037 0.004 0.000 0.627 11 A CB -0.458 18.541 19.000 -0.001 0.000 0.815 11 A HN 0.639 nan 8.150 nan 0.000 0.443 12 K N -2.092 118.321 120.400 0.021 0.000 2.543 12 K HA 0.466 4.781 4.320 -0.008 0.000 0.255 12 K C -2.221 174.414 176.600 0.059 0.000 0.934 12 K CA -0.674 55.633 56.287 0.034 0.000 0.810 12 K CB 1.435 33.937 32.500 0.004 0.000 1.315 12 K HN 0.146 nan 8.250 nan 0.000 0.433 13 Y N 3.432 123.695 120.300 -0.063 0.000 2.361 13 Y HA 0.562 5.107 4.550 -0.007 0.000 0.337 13 Y C -1.742 174.105 175.900 -0.088 0.000 0.965 13 Y CA -0.597 57.464 58.100 -0.065 0.000 1.091 13 Y CB 1.638 40.078 38.460 -0.033 0.000 1.182 13 Y HN 0.240 nan 8.280 nan 0.000 0.450 14 V N 6.684 126.263 119.914 -0.558 0.000 2.577 14 V HA 0.437 4.552 4.120 -0.008 0.000 0.303 14 V C -1.035 174.726 176.094 -0.555 0.000 1.042 14 V CA -0.717 61.320 62.300 -0.437 0.000 0.872 14 V CB 1.669 33.216 31.823 -0.460 0.000 0.998 14 V HN 0.785 nan 8.190 nan 0.000 0.423 15 Q N 2.747 122.345 119.800 -0.336 0.000 2.305 15 Q HA 0.772 5.108 4.340 -0.008 0.000 0.271 15 Q C -0.573 175.381 176.000 -0.077 0.000 1.046 15 Q CA -0.279 55.382 55.803 -0.237 0.000 0.798 15 Q CB 2.540 31.199 28.738 -0.132 0.000 1.286 15 Q HN 1.046 nan 8.270 nan 0.000 0.435 16 G N 2.300 111.070 108.800 -0.051 0.000 2.338 16 G HA2 0.120 4.076 3.960 -0.008 0.000 0.295 16 G HA3 0.120 4.076 3.960 -0.008 0.000 0.295 16 G C -1.951 172.945 174.900 -0.006 0.000 1.461 16 G CA -0.955 44.137 45.100 -0.013 0.000 0.817 16 G HN 0.528 nan 8.290 nan 0.000 0.556 17 K N 0.234 120.635 120.400 0.001 0.000 2.368 17 K HA 0.243 4.558 4.320 -0.008 0.000 0.282 17 K C 0.840 177.444 176.600 0.007 0.000 1.035 17 K CA 0.501 56.789 56.287 0.002 0.000 0.973 17 K CB -0.181 32.320 32.500 0.002 0.000 0.957 17 K HN 0.647 nan 8.250 nan 0.000 0.474 18 N N 1.355 120.059 118.700 0.006 0.000 2.741 18 N HA -0.226 4.509 4.740 -0.008 0.000 0.251 18 N C 0.721 176.241 175.510 0.017 0.000 1.112 18 N CA 0.513 53.568 53.050 0.008 0.000 0.750 18 N CB -1.212 37.279 38.487 0.006 0.000 1.119 18 N HN 0.490 nan 8.380 nan 0.000 0.561 19 V N -2.633 117.298 119.914 0.028 0.000 3.078 19 V HA -0.116 3.999 4.120 -0.008 0.000 0.265 19 V C 2.051 178.192 176.094 0.080 0.000 1.122 19 V CA 1.146 63.489 62.300 0.073 0.000 1.141 19 V CB -0.347 31.530 31.823 0.091 0.000 0.735 19 V HN 0.321 nan 8.190 nan 0.000 0.498 20 I N 2.882 123.474 120.570 0.036 0.000 2.423 20 I HA -0.188 3.977 4.170 -0.008 0.000 0.254 20 I C 2.722 178.847 176.117 0.013 0.000 1.151 20 I CA 2.282 63.597 61.300 0.026 0.000 1.421 20 I CB -1.637 36.365 38.000 0.003 0.000 1.079 20 I HN 0.666 nan 8.210 nan 0.000 0.431 21 T N -2.129 112.425 114.554 0.000 0.000 3.113 21 T HA -0.066 4.280 4.350 -0.008 0.000 0.263 21 T C 1.426 176.084 174.700 -0.069 0.000 1.143 21 T CA 0.606 62.693 62.100 -0.023 0.000 1.090 21 T CB -0.231 68.626 68.868 -0.018 0.000 0.922 21 T HN 0.315 nan 8.240 nan 0.000 0.521 22 K N 0.001 120.336 120.400 -0.108 0.000 2.399 22 K HA 0.437 4.752 4.320 -0.008 0.000 0.204 22 K C 1.485 177.838 176.600 -0.413 0.000 1.023 22 K CA -0.232 55.870 56.287 -0.308 0.000 1.127 22 K CB 0.085 32.304 32.500 -0.468 0.000 0.856 22 K HN 0.297 nan 8.250 nan 0.000 0.514 23 I N 1.281 121.778 120.570 -0.121 0.000 2.194 23 I HA -0.349 3.816 4.170 -0.008 0.000 0.246 23 I C 2.141 178.229 176.117 -0.048 0.000 1.093 23 I CA 1.480 62.783 61.300 0.005 0.000 1.355 23 I CB 0.047 38.075 38.000 0.047 0.000 1.046 23 I HN 0.219 nan 8.210 nan 0.000 0.413 24 A N 0.431 123.203 122.820 -0.081 0.000 1.972 24 A HA -0.228 4.088 4.320 -0.008 0.000 0.219 24 A C 2.049 179.567 177.584 -0.110 0.000 1.169 24 A CA 1.853 53.849 52.037 -0.067 0.000 0.635 24 A CB -0.791 18.176 19.000 -0.056 0.000 0.810 24 A HN 0.557 nan 8.150 nan 0.000 0.446 25 N N -1.046 117.519 118.700 -0.225 0.000 2.142 25 N HA -0.145 4.591 4.740 -0.008 0.000 0.186 25 N C 1.322 176.709 175.510 -0.205 0.000 1.023 25 N CA 1.548 54.433 53.050 -0.275 0.000 0.852 25 N CB -0.376 37.839 38.487 -0.454 0.000 0.998 25 N HN 0.614 nan 8.380 nan 0.000 0.424 26 Y N 0.677 120.969 120.300 -0.014 0.000 2.516 26 Y HA 0.149 4.694 4.550 -0.008 0.000 0.291 26 Y C 1.978 177.856 175.900 -0.038 0.000 1.131 26 Y CA 0.291 58.385 58.100 -0.011 0.000 1.281 26 Y CB -0.253 38.214 38.460 0.011 0.000 1.013 26 Y HN -0.002 nan 8.280 nan 0.000 0.554 27 L N -0.757 120.502 121.223 0.060 0.000 2.607 27 L HA 0.072 4.407 4.340 -0.008 0.000 0.228 27 L C 2.055 178.886 176.870 -0.066 0.000 1.123 27 L CA 0.189 55.009 54.840 -0.033 0.000 0.890 27 L CB -0.172 41.878 42.059 -0.015 0.000 1.103 27 L HN 0.183 nan 8.230 nan 0.000 0.468 28 E N 1.750 121.924 120.200 -0.043 0.000 2.054 28 E HA -0.253 4.093 4.350 -0.008 0.000 0.225 28 E C 1.585 178.153 176.600 -0.054 0.000 1.048 28 E CA 1.699 58.072 56.400 -0.045 0.000 0.899 28 E CB -0.216 29.462 29.700 -0.036 0.000 0.801 28 E HN 0.420 nan 8.360 nan 0.000 0.495 29 G N -0.346 108.424 108.800 -0.052 0.000 3.375 29 G HA2 0.152 4.107 3.960 -0.008 0.000 0.247 29 G HA3 0.152 4.107 3.960 -0.008 0.000 0.247 29 G C 0.844 175.687 174.900 -0.094 0.000 1.343 29 G CA -0.073 44.993 45.100 -0.056 0.000 1.368 29 G HN 0.270 nan 8.290 nan 0.000 0.549 30 I N -1.334 119.157 120.570 -0.132 0.000 3.873 30 I HA 0.380 4.545 4.170 -0.008 0.000 0.284 30 I C 1.165 177.197 176.117 -0.141 0.000 1.186 30 I CA 0.331 61.506 61.300 -0.208 0.000 1.362 30 I CB 1.035 38.779 38.000 -0.428 0.000 1.432 30 I HN 0.229 nan 8.210 nan 0.000 0.454 31 G N 1.133 109.869 108.800 -0.106 0.000 2.451 31 G HA2 0.210 4.166 3.960 -0.008 0.000 0.292 31 G HA3 0.210 4.166 3.960 -0.008 0.000 0.292 31 G C -1.267 173.609 174.900 -0.039 0.000 1.427 31 G CA -0.262 44.802 45.100 -0.060 0.000 0.792 31 G HN 0.179 nan 8.290 nan 0.000 0.498 32 N N -1.337 117.351 118.700 -0.020 0.000 2.170 32 N HA 0.210 4.945 4.740 -0.008 0.000 0.222 32 N C -0.113 175.399 175.510 0.003 0.000 1.218 32 N CA -0.170 52.874 53.050 -0.009 0.000 0.889 32 N CB 0.899 39.381 38.487 -0.008 0.000 1.083 32 N HN 0.406 nan 8.380 nan 0.000 0.520 33 K N 0.153 120.557 120.400 0.007 0.000 2.471 33 K HA 0.515 4.830 4.320 -0.008 0.000 0.252 33 K C -0.973 175.644 176.600 0.029 0.000 0.938 33 K CA -0.653 55.645 56.287 0.019 0.000 0.796 33 K CB 2.134 34.645 32.500 0.019 0.000 1.161 33 K HN 0.241 nan 8.250 nan 0.000 0.425 34 T N -1.963 112.615 114.554 0.040 0.000 2.838 34 T HA 0.614 4.959 4.350 -0.008 0.000 0.292 34 T C -1.212 173.525 174.700 0.062 0.000 1.113 34 T CA -0.855 61.276 62.100 0.051 0.000 1.008 34 T CB 1.725 70.626 68.868 0.055 0.000 1.259 34 T HN 0.287 nan 8.240 nan 0.000 0.520 35 V N 0.989 120.942 119.914 0.066 0.000 2.588 35 V HA 0.765 4.880 4.120 -0.008 0.000 0.304 35 V C -1.377 174.768 176.094 0.084 0.000 1.042 35 V CA -0.615 61.734 62.300 0.082 0.000 0.877 35 V CB 1.611 33.475 31.823 0.068 0.000 0.996 35 V HN 0.964 nan 8.190 nan 0.000 0.425 36 V N 8.003 128.000 119.914 0.138 0.000 2.417 36 V HA 0.556 4.671 4.120 -0.008 0.000 0.291 36 V C -0.133 176.043 176.094 0.137 0.000 1.024 36 V CA -0.417 61.940 62.300 0.095 0.000 0.861 36 V CB 1.583 33.472 31.823 0.109 0.000 0.985 36 V HN 0.762 nan 8.190 nan 0.000 0.436 37 I N 4.315 124.877 120.570 -0.013 0.000 2.362 37 I HA 0.864 5.029 4.170 -0.008 0.000 0.289 37 I C 0.154 176.173 176.117 -0.162 0.000 0.994 37 I CA -0.310 60.992 61.300 0.005 0.000 1.158 37 I CB 1.677 39.650 38.000 -0.044 0.000 1.315 37 I HN 0.738 nan 8.210 nan 0.000 0.451 38 A N 4.369 127.138 122.820 -0.085 0.000 2.610 38 A HA 0.636 4.951 4.320 -0.008 0.000 0.291 38 A C -1.551 176.115 177.584 0.137 0.000 1.086 38 A CA -0.798 51.094 52.037 -0.242 0.000 0.677 38 A CB 1.553 20.010 19.000 -0.905 0.000 1.278 38 A HN 0.722 nan 8.150 nan 0.000 0.414 39 D N -0.152 120.349 120.400 0.168 0.000 2.466 39 D HA 0.354 4.990 4.640 -0.008 0.000 0.262 39 D C 0.736 177.213 176.300 0.295 0.000 1.177 39 D CA -0.088 54.082 54.000 0.284 0.000 1.035 39 D CB 0.323 41.273 40.800 0.250 0.000 1.105 39 D HN 0.548 nan 8.370 nan 0.000 0.551 40 E N -0.585 119.764 120.200 0.249 0.000 2.070 40 E HA -0.189 4.156 4.350 -0.008 0.000 0.197 40 E C 2.006 178.726 176.600 0.199 0.000 1.004 40 E CA 1.309 57.847 56.400 0.229 0.000 0.805 40 E CB -0.256 29.524 29.700 0.133 0.000 0.744 40 E HN 0.505 nan 8.360 nan 0.000 0.451 41 I N 0.595 121.245 120.570 0.134 0.000 2.179 41 I HA -0.238 3.927 4.170 -0.008 0.000 0.242 41 I C 2.408 178.576 176.117 0.084 0.000 1.088 41 I CA 0.793 62.153 61.300 0.101 0.000 1.357 41 I CB -0.295 37.748 38.000 0.072 0.000 1.051 41 I HN -0.035 nan 8.210 nan 0.000 0.409 42 V N -0.399 119.541 119.914 0.043 0.000 2.594 42 V HA -0.263 3.852 4.120 -0.008 0.000 0.253 42 V C 2.096 178.119 176.094 -0.118 0.000 1.069 42 V CA 1.648 63.916 62.300 -0.052 0.000 1.082 42 V CB -0.758 30.994 31.823 -0.118 0.000 0.680 42 V HN 0.498 nan 8.190 nan 0.000 0.469 43 W N 0.767 122.028 121.300 -0.065 0.000 2.374 43 W HA -0.154 4.502 4.660 -0.007 0.000 0.288 43 W C 2.508 178.923 176.519 -0.173 0.000 1.218 43 W CA 1.538 58.752 57.345 -0.217 0.000 1.245 43 W CB -0.037 29.269 29.460 -0.258 0.000 1.126 43 W HN 0.172 nan 8.180 nan 0.000 0.545 44 K N -0.393 120.137 120.400 0.217 0.000 2.076 44 K HA -0.079 4.237 4.320 -0.008 0.000 0.204 44 K C 1.738 178.423 176.600 0.143 0.000 1.051 44 K CA 1.373 57.807 56.287 0.244 0.000 0.949 44 K CB -0.487 32.125 32.500 0.187 0.000 0.726 44 K HN 0.149 nan 8.250 nan 0.000 0.443 45 I N 0.583 121.195 120.570 0.070 0.000 2.179 45 I HA -0.270 3.895 4.170 -0.008 0.000 0.242 45 I C 2.070 178.194 176.117 0.011 0.000 1.088 45 I CA 1.688 63.007 61.300 0.033 0.000 1.357 45 I CB -0.046 37.958 38.000 0.006 0.000 1.051 45 I HN 0.203 nan 8.210 nan 0.000 0.409 46 A N -0.828 121.968 122.820 -0.040 0.000 2.334 46 A HA 0.340 4.655 4.320 -0.008 0.000 0.184 46 A C 1.968 179.475 177.584 -0.128 0.000 1.594 46 A CA 0.507 52.505 52.037 -0.064 0.000 1.162 46 A CB -0.755 18.193 19.000 -0.087 0.000 1.426 46 A HN 0.316 nan 8.150 nan 0.000 0.494 47 G N -0.084 108.548 108.800 -0.281 0.000 2.491 47 G HA2 -0.282 3.673 3.960 -0.008 0.000 0.218 47 G HA3 -0.282 3.673 3.960 -0.008 0.000 0.218 47 G C 1.403 176.235 174.900 -0.113 0.000 1.180 47 G CA 1.508 46.260 45.100 -0.580 0.000 0.774 47 G HN 0.567 nan 8.290 nan 0.000 0.562 48 H N 0.392 119.638 119.070 0.292 0.000 2.389 48 H HA -0.034 4.518 4.556 -0.008 0.000 0.299 48 H C 2.950 178.367 175.328 0.148 0.000 1.081 48 H CA 1.626 57.851 56.048 0.295 0.000 1.345 48 H CB -0.737 29.164 29.762 0.230 0.000 1.393 48 H HN 0.266 nan 8.280 nan 0.000 0.520 49 T N 1.508 116.175 114.554 0.188 0.000 2.720 49 T HA -0.108 4.237 4.350 -0.008 0.000 0.268 49 T C 2.369 177.114 174.700 0.074 0.000 1.037 49 T CA 1.135 63.298 62.100 0.105 0.000 1.144 49 T CB -0.251 68.653 68.868 0.060 0.000 0.864 49 T HN 0.236 nan 8.240 nan 0.000 0.444 50 I N 0.579 121.174 120.570 0.043 0.000 2.202 50 I HA -0.148 4.017 4.170 -0.008 0.000 0.242 50 I C 2.505 178.663 176.117 0.068 0.000 1.091 50 I CA 0.919 62.232 61.300 0.021 0.000 1.368 50 I CB -0.467 37.505 38.000 -0.046 0.000 1.058 50 I HN 0.086 nan 8.210 nan 0.000 0.410 51 V N 1.335 121.330 119.914 0.136 0.000 2.287 51 V HA -0.298 3.817 4.120 -0.008 0.000 0.248 51 V C 2.158 178.327 176.094 0.126 0.000 1.053 51 V CA 1.995 64.400 62.300 0.176 0.000 1.027 51 V CB -0.863 31.146 31.823 0.310 0.000 0.646 51 V HN 0.463 nan 8.190 nan 0.000 0.447 52 N N -0.076 118.702 118.700 0.129 0.000 2.205 52 N HA -0.153 4.582 4.740 -0.008 0.000 0.186 52 N C 1.785 177.326 175.510 0.052 0.000 1.015 52 N CA 1.126 54.227 53.050 0.085 0.000 0.862 52 N CB -0.238 38.298 38.487 0.082 0.000 0.986 52 N HN 0.518 nan 8.380 nan 0.000 0.429 53 E N 0.611 120.838 120.200 0.045 0.000 2.152 53 E HA 0.015 4.360 4.350 -0.008 0.000 0.192 53 E C 2.186 178.793 176.600 0.013 0.000 0.983 53 E CA 0.234 56.645 56.400 0.018 0.000 0.818 53 E CB -0.077 29.628 29.700 0.007 0.000 0.758 53 E HN 0.403 nan 8.360 nan 0.000 0.467 54 L N 0.529 121.769 121.223 0.029 0.000 2.131 54 L HA -0.090 4.245 4.340 -0.008 0.000 0.206 54 L C 2.398 179.282 176.870 0.024 0.000 1.087 54 L CA 0.936 55.791 54.840 0.025 0.000 0.767 54 L CB -0.225 41.859 42.059 0.042 0.000 0.917 54 L HN -0.001 nan 8.230 nan 0.000 0.441 55 K N 0.476 120.897 120.400 0.034 0.000 2.057 55 K HA -0.173 4.142 4.320 -0.008 0.000 0.207 55 K C 2.087 178.696 176.600 0.014 0.000 1.049 55 K CA 1.302 57.606 56.287 0.028 0.000 0.931 55 K CB -0.081 32.440 32.500 0.035 0.000 0.714 55 K HN 0.228 nan 8.250 nan 0.000 0.440 56 K N -0.168 120.238 120.400 0.011 0.000 2.160 56 K HA -0.129 4.186 4.320 -0.008 0.000 0.206 56 K C 1.830 178.427 176.600 -0.006 0.000 1.047 56 K CA 1.327 57.615 56.287 0.001 0.000 0.930 56 K CB -0.139 32.360 32.500 -0.003 0.000 0.720 56 K HN 0.238 nan 8.250 nan 0.000 0.450 57 G N 0.494 109.290 108.800 -0.007 0.000 3.371 57 G HA2 -0.047 3.909 3.960 -0.008 0.000 0.248 57 G HA3 -0.047 3.909 3.960 -0.008 0.000 0.248 57 G C -0.278 174.617 174.900 -0.009 0.000 1.161 57 G CA -0.398 44.694 45.100 -0.014 0.000 0.796 57 G HN 0.244 nan 8.290 nan 0.000 0.539 58 N N -0.455 118.244 118.700 -0.002 0.000 2.747 58 N HA -0.151 4.584 4.740 -0.008 0.000 0.249 58 N C -0.146 175.366 175.510 0.003 0.000 1.107 58 N CA 0.760 53.810 53.050 0.001 0.000 0.707 58 N CB -1.318 37.167 38.487 -0.003 0.000 1.054 58 N HN 0.418 nan 8.380 nan 0.000 0.555 59 I N 0.786 121.361 120.570 0.008 0.000 2.312 59 I HA 0.384 4.549 4.170 -0.008 0.000 0.290 59 I C 1.049 177.180 176.117 0.024 0.000 1.008 59 I CA -0.551 60.756 61.300 0.012 0.000 1.226 59 I CB 1.388 39.394 38.000 0.010 0.000 1.371 59 I HN 0.105 nan 8.210 nan 0.000 0.468 60 A N 5.523 128.357 122.820 0.024 0.000 2.425 60 A HA 0.721 5.036 4.320 -0.008 0.000 0.242 60 A C 0.077 177.690 177.584 0.047 0.000 1.077 60 A CA -0.141 51.916 52.037 0.033 0.000 0.781 60 A CB 0.416 19.432 19.000 0.026 0.000 1.020 60 A HN 0.873 nan 8.150 nan 0.000 0.494 61 A N 1.804 124.661 122.820 0.061 0.000 2.497 61 A HA 0.563 4.879 4.320 -0.008 0.000 0.280 61 A C -0.808 176.833 177.584 0.095 0.000 1.065 61 A CA -0.620 51.470 52.037 0.087 0.000 0.781 61 A CB 0.783 19.852 19.000 0.116 0.000 1.289 61 A HN 0.699 nan 8.150 nan 0.000 0.415 62 E N 2.148 122.403 120.200 0.092 0.000 2.180 62 E HA 0.186 4.531 4.350 -0.008 0.000 0.283 62 E C -0.401 176.281 176.600 0.136 0.000 1.061 62 E CA 0.067 56.517 56.400 0.083 0.000 0.861 62 E CB 0.946 30.687 29.700 0.068 0.000 1.056 62 E HN 0.672 nan 8.360 nan 0.000 0.407 63 E N 1.685 121.940 120.200 0.092 0.000 2.180 63 E HA 0.245 4.591 4.350 -0.008 0.000 0.283 63 E C -0.521 176.136 176.600 0.094 0.000 1.061 63 E CA -0.303 56.158 56.400 0.101 0.000 0.861 63 E CB 1.213 30.701 29.700 -0.352 0.000 1.056 63 E HN 0.104 nan 8.360 nan 0.000 0.407 64 V N 4.008 124.121 119.914 0.333 0.000 2.459 64 V HA 0.222 4.337 4.120 -0.008 0.000 0.295 64 V C -0.128 176.218 176.094 0.420 0.000 1.029 64 V CA -0.903 61.551 62.300 0.258 0.000 0.874 64 V CB 1.923 33.877 31.823 0.218 0.000 0.985 64 V HN 0.403 nan 8.190 nan 0.000 0.438 65 V N 5.320 125.392 119.914 0.264 0.000 2.350 65 V HA 0.327 4.442 4.120 -0.008 0.000 0.276 65 V C -0.179 176.095 176.094 0.298 0.000 1.028 65 V CA -0.499 61.999 62.300 0.329 0.000 0.860 65 V CB 1.120 33.022 31.823 0.131 0.000 0.990 65 V HN 0.691 nan 8.190 nan 0.000 0.453 66 F N 4.908 124.960 119.950 0.171 0.000 2.495 66 F HA 0.195 4.717 4.527 -0.008 0.000 0.365 66 F C 1.745 177.592 175.800 0.079 0.000 1.090 66 F CA 0.092 58.150 58.000 0.097 0.000 1.235 66 F CB 1.524 40.565 39.000 0.068 0.000 1.119 66 F HN 0.616 nan 8.300 nan 0.000 0.562 67 S N 3.361 118.785 115.700 -0.460 0.000 2.423 67 S HA 0.124 4.589 4.470 -0.008 0.000 0.231 67 S C 1.611 175.834 174.600 -0.629 0.000 1.014 67 S CA 0.677 58.619 58.200 -0.430 0.000 0.965 67 S CB -0.608 62.418 63.200 -0.290 0.000 0.785 67 S HN 1.831 nan 8.310 nan 0.000 0.495 68 G N 0.987 108.930 108.800 -1.428 0.000 2.201 68 G HA2 -0.185 3.770 3.960 -0.008 0.000 0.212 68 G HA3 -0.185 3.770 3.960 -0.008 0.000 0.212 68 G C -0.258 174.318 174.900 -0.540 0.000 0.994 68 G CA -0.024 44.580 45.100 -0.826 0.000 0.644 68 G HN 0.899 nan 8.290 nan 0.000 0.508 69 E N -0.324 119.516 120.200 -0.601 0.000 2.191 69 E HA 0.733 5.078 4.350 -0.008 0.000 0.263 69 E C 0.012 176.690 176.600 0.131 0.000 0.881 69 E CA -0.577 55.754 56.400 -0.115 0.000 0.757 69 E CB 1.932 31.578 29.700 -0.089 0.000 1.147 69 E HN 0.819 nan 8.360 nan 0.000 0.414 70 A N 3.262 126.263 122.820 0.302 0.000 3.056 70 A HA 0.306 4.622 4.320 -0.008 0.000 0.274 70 A C 0.138 177.822 177.584 0.167 0.000 1.661 70 A CA -0.354 51.872 52.037 0.315 0.000 1.363 70 A CB -0.830 18.316 19.000 0.242 0.000 1.139 70 A HN 0.644 nan 8.150 nan 0.000 0.598 71 S N 0.000 115.784 115.700 0.139 0.000 2.681 71 S HA 0.554 5.019 4.470 -0.008 0.000 0.299 71 S C 0.960 175.610 174.600 0.083 0.000 1.113 71 S CA -0.666 57.583 58.200 0.082 0.000 1.013 71 S CB 1.439 64.668 63.200 0.048 0.000 1.076 71 S HN 0.485 nan 8.310 nan 0.000 0.534 72 R N 1.429 121.964 120.500 0.058 0.000 2.091 72 R HA -0.065 4.270 4.340 -0.008 0.000 0.238 72 R C 1.702 178.035 176.300 0.055 0.000 1.136 72 R CA 2.077 58.210 56.100 0.055 0.000 0.959 72 R CB -1.115 29.207 30.300 0.038 0.000 0.856 72 R HN 0.772 nan 8.270 nan 0.000 0.437 73 N N 0.487 119.214 118.700 0.046 0.000 2.069 73 N HA -0.199 4.536 4.740 -0.008 0.000 0.191 73 N C 1.585 177.128 175.510 0.055 0.000 1.031 73 N CA 1.643 54.717 53.050 0.041 0.000 0.852 73 N CB -0.360 38.143 38.487 0.027 0.000 1.018 73 N HN 0.311 nan 8.380 nan 0.000 0.423 74 E N 1.259 121.503 120.200 0.073 0.000 2.110 74 E HA -0.074 4.272 4.350 -0.008 0.000 0.193 74 E C 1.914 178.588 176.600 0.124 0.000 0.988 74 E CA 0.687 57.151 56.400 0.106 0.000 0.804 74 E CB -0.206 29.585 29.700 0.153 0.000 0.745 74 E HN 0.048 nan 8.360 nan 0.000 0.458 75 V N 0.990 120.971 119.914 0.113 0.000 2.358 75 V HA -0.229 3.886 4.120 -0.008 0.000 0.246 75 V C 2.142 178.277 176.094 0.069 0.000 1.047 75 V CA 2.223 64.577 62.300 0.090 0.000 1.035 75 V CB -0.514 31.358 31.823 0.081 0.000 0.658 75 V HN 0.328 nan 8.190 nan 0.000 0.452 76 E N -0.095 120.141 120.200 0.061 0.000 2.077 76 E HA -0.269 4.076 4.350 -0.008 0.000 0.193 76 E C 2.408 179.036 176.600 0.048 0.000 0.989 76 E CA 1.347 57.776 56.400 0.048 0.000 0.800 76 E CB -0.242 29.482 29.700 0.040 0.000 0.746 76 E HN 0.464 nan 8.360 nan 0.000 0.452 77 R N 1.062 121.594 120.500 0.054 0.000 2.073 77 R HA -0.149 4.187 4.340 -0.008 0.000 0.234 77 R C 2.272 178.608 176.300 0.060 0.000 1.134 77 R CA 1.334 57.465 56.100 0.052 0.000 0.952 77 R CB -0.194 30.139 30.300 0.054 0.000 0.850 77 R HN 0.145 nan 8.270 nan 0.000 0.433 78 I N 0.697 121.312 120.570 0.076 0.000 2.353 78 I HA -0.163 4.002 4.170 -0.008 0.000 0.248 78 I C 2.583 178.734 176.117 0.057 0.000 1.119 78 I CA 1.047 62.394 61.300 0.078 0.000 1.417 78 I CB -0.358 37.700 38.000 0.097 0.000 1.078 78 I HN 0.281 nan 8.210 nan 0.000 0.421 79 A N 1.027 123.877 122.820 0.050 0.000 1.933 79 A HA -0.207 4.109 4.320 -0.008 0.000 0.218 79 A C 2.098 179.704 177.584 0.037 0.000 1.175 79 A CA 1.733 53.793 52.037 0.039 0.000 0.628 79 A CB -0.623 18.399 19.000 0.037 0.000 0.814 79 A HN 0.406 nan 8.150 nan 0.000 0.444 80 N N 0.309 119.032 118.700 0.037 0.000 2.058 80 N HA -0.123 4.612 4.740 -0.008 0.000 0.191 80 N C 1.735 177.265 175.510 0.032 0.000 1.037 80 N CA 1.708 54.778 53.050 0.032 0.000 0.848 80 N CB -0.470 38.035 38.487 0.030 0.000 1.021 80 N HN 0.569 nan 8.380 nan 0.000 0.422 81 I N 1.354 121.947 120.570 0.038 0.000 2.151 81 I HA -0.297 3.868 4.170 -0.008 0.000 0.243 81 I C 2.362 178.502 176.117 0.038 0.000 1.080 81 I CA 1.326 62.649 61.300 0.038 0.000 1.339 81 I CB -0.417 37.612 38.000 0.048 0.000 1.039 81 I HN 0.078 nan 8.210 nan 0.000 0.409 82 A N 0.553 123.397 122.820 0.041 0.000 1.933 82 A HA -0.173 4.142 4.320 -0.008 0.000 0.218 82 A C 2.396 180.000 177.584 0.033 0.000 1.175 82 A CA 1.220 53.280 52.037 0.039 0.000 0.628 82 A CB -0.400 18.623 19.000 0.038 0.000 0.814 82 A HN 0.240 nan 8.150 nan 0.000 0.444 83 R N 0.279 120.797 120.500 0.030 0.000 2.088 83 R HA -0.127 4.208 4.340 -0.008 0.000 0.232 83 R C 2.089 178.403 176.300 0.024 0.000 1.136 83 R CA 1.849 57.965 56.100 0.026 0.000 0.926 83 R CB -0.866 29.448 30.300 0.025 0.000 0.837 83 R HN 0.613 nan 8.270 nan 0.000 0.429 84 K N 0.311 120.725 120.400 0.023 0.000 2.020 84 K HA -0.131 4.184 4.320 -0.008 0.000 0.212 84 K C 2.025 178.638 176.600 0.021 0.000 1.050 84 K CA 1.766 58.066 56.287 0.020 0.000 0.929 84 K CB -0.281 32.231 32.500 0.020 0.000 0.714 84 K HN 0.195 nan 8.250 nan 0.000 0.443 85 A N 1.644 124.479 122.820 0.025 0.000 2.172 85 A HA -0.158 4.157 4.320 -0.008 0.000 0.216 85 A C 0.612 178.210 177.584 0.024 0.000 1.154 85 A CA 1.306 53.359 52.037 0.025 0.000 0.701 85 A CB -0.655 18.364 19.000 0.032 0.000 0.789 85 A HN 0.569 nan 8.150 nan 0.000 0.465 86 E N -2.290 117.924 120.200 0.024 0.000 2.360 86 E HA -0.201 4.144 4.350 -0.008 0.000 0.238 86 E C 0.048 176.663 176.600 0.025 0.000 1.186 86 E CA 0.093 56.507 56.400 0.023 0.000 0.719 86 E CB -2.506 27.204 29.700 0.018 0.000 1.236 86 E HN 1.067 nan 8.360 nan 0.000 0.386 87 A N 0.304 123.142 122.820 0.030 0.000 2.401 87 A HA 0.635 4.951 4.320 -0.008 0.000 0.259 87 A C 1.239 178.845 177.584 0.036 0.000 1.103 87 A CA 0.309 52.367 52.037 0.034 0.000 0.789 87 A CB 1.019 20.043 19.000 0.041 0.000 1.035 87 A HN 0.881 nan 8.150 nan 0.000 0.491 88 A N 2.369 125.211 122.820 0.036 0.000 2.303 88 A HA 0.497 4.813 4.320 -0.008 0.000 0.217 88 A C 0.436 178.064 177.584 0.073 0.000 1.205 88 A CA 0.305 52.369 52.037 0.044 0.000 0.875 88 A CB -0.039 18.978 19.000 0.029 0.000 0.910 88 A HN 0.692 nan 8.150 nan 0.000 0.501 89 I N 0.513 121.128 120.570 0.074 0.000 2.498 89 I HA 0.369 4.535 4.170 -0.008 0.000 0.290 89 I C -1.181 174.986 176.117 0.083 0.000 1.032 89 I CA -0.910 60.460 61.300 0.117 0.000 1.073 89 I CB 2.402 40.465 38.000 0.105 0.000 1.251 89 I HN -0.192 nan 8.210 nan 0.000 0.426 90 V N 7.038 126.995 119.914 0.071 0.000 2.435 90 V HA 0.483 4.598 4.120 -0.008 0.000 0.290 90 V C -0.072 176.027 176.094 0.009 0.000 1.030 90 V CA -0.453 61.861 62.300 0.024 0.000 0.881 90 V CB 1.866 33.681 31.823 -0.014 0.000 0.983 90 V HN 0.461 nan 8.190 nan 0.000 0.445 91 I N 4.007 124.574 120.570 -0.006 0.000 2.382 91 I HA 0.585 4.750 4.170 -0.008 0.000 0.286 91 I C 0.606 176.671 176.117 -0.087 0.000 1.002 91 I CA -0.280 61.000 61.300 -0.034 0.000 1.135 91 I CB 1.830 39.819 38.000 -0.019 0.000 1.288 91 I HN 0.724 nan 8.210 nan 0.000 0.448 92 G N 5.712 114.443 108.800 -0.115 0.000 2.372 92 G HA2 0.649 4.604 3.960 -0.008 0.000 0.323 92 G HA3 0.649 4.604 3.960 -0.008 0.000 0.323 92 G C -0.957 173.841 174.900 -0.170 0.000 1.152 92 G CA -0.347 44.657 45.100 -0.161 0.000 0.906 92 G HN 0.329 nan 8.290 nan 0.000 0.460 93 V N 1.591 121.377 119.914 -0.214 0.000 2.638 93 V HA 0.967 5.082 4.120 -0.008 0.000 0.306 93 V C 0.713 176.693 176.094 -0.190 0.000 1.052 93 V CA 0.592 62.767 62.300 -0.208 0.000 0.885 93 V CB 0.873 32.522 31.823 -0.291 0.000 0.999 93 V HN 1.680 nan 8.190 nan 0.000 0.424 94 G N 3.394 112.115 108.800 -0.131 0.000 2.255 94 G HA2 0.368 4.323 3.960 -0.008 0.000 0.216 94 G HA3 0.368 4.323 3.960 -0.008 0.000 0.216 94 G C 0.042 174.909 174.900 -0.054 0.000 1.307 94 G CA 0.050 45.097 45.100 -0.089 0.000 1.162 94 G HN 1.228 nan 8.290 nan 0.000 0.494 95 G N -0.773 108.012 108.800 -0.025 0.000 2.532 95 G HA2 0.596 4.552 3.960 -0.008 0.000 0.291 95 G HA3 0.596 4.552 3.960 -0.008 0.000 0.291 95 G C 1.485 176.374 174.900 -0.018 0.000 1.349 95 G CA 0.835 45.934 45.100 -0.001 0.000 1.038 95 G HN 1.817 nan 8.290 nan 0.000 0.518 96 G N -0.141 108.662 108.800 0.004 0.000 2.631 96 G HA2 -0.274 3.681 3.960 -0.008 0.000 0.219 96 G HA3 -0.274 3.681 3.960 -0.008 0.000 0.219 96 G C 1.692 176.585 174.900 -0.012 0.000 1.214 96 G CA 1.389 46.486 45.100 -0.005 0.000 0.785 96 G HN 0.580 nan 8.290 nan 0.000 0.596 97 K N -0.340 120.084 120.400 0.040 0.000 2.103 97 K HA -0.077 4.239 4.320 -0.008 0.000 0.207 97 K C 2.811 179.289 176.600 -0.202 0.000 1.048 97 K CA 1.620 57.948 56.287 0.069 0.000 0.930 97 K CB -0.276 32.398 32.500 0.290 0.000 0.716 97 K HN 0.298 nan 8.250 nan 0.000 0.444 98 T N 1.673 116.027 114.554 -0.334 0.000 2.777 98 T HA -0.046 4.299 4.350 -0.008 0.000 0.266 98 T C 1.812 176.240 174.700 -0.455 0.000 1.040 98 T CA 0.898 62.548 62.100 -0.750 0.000 1.141 98 T CB -0.101 68.501 68.868 -0.443 0.000 0.868 98 T HN 0.107 nan 8.240 nan 0.000 0.444 99 L N 0.870 121.945 121.223 -0.247 0.000 2.093 99 L HA -0.082 4.253 4.340 -0.008 0.000 0.208 99 L C 2.536 179.300 176.870 -0.176 0.000 1.085 99 L CA 1.344 56.074 54.840 -0.185 0.000 0.755 99 L CB -0.585 41.407 42.059 -0.110 0.000 0.904 99 L HN 0.242 nan 8.230 nan 0.000 0.435 100 D N -0.199 120.128 120.400 -0.121 0.000 2.097 100 D HA -0.170 4.466 4.640 -0.008 0.000 0.195 100 D C 2.032 178.269 176.300 -0.106 0.000 0.989 100 D CA 1.652 55.627 54.000 -0.041 0.000 0.827 100 D CB 0.145 40.981 40.800 0.060 0.000 0.966 100 D HN 0.075 nan 8.370 nan 0.000 0.456 101 T N -0.316 114.140 114.554 -0.162 0.000 2.720 101 T HA -0.161 4.185 4.350 -0.008 0.000 0.268 101 T C 1.933 176.528 174.700 -0.175 0.000 1.037 101 T CA 1.653 63.662 62.100 -0.150 0.000 1.144 101 T CB -0.587 68.097 68.868 -0.307 0.000 0.864 101 T HN 0.288 nan 8.240 nan 0.000 0.444 102 A N 1.463 124.140 122.820 -0.239 0.000 1.933 102 A HA -0.118 4.197 4.320 -0.008 0.000 0.218 102 A C 2.251 179.699 177.584 -0.227 0.000 1.175 102 A CA 1.564 53.482 52.037 -0.199 0.000 0.628 102 A CB -0.395 18.486 19.000 -0.197 0.000 0.814 102 A HN 0.473 nan 8.150 nan 0.000 0.444 103 K N -0.353 119.842 120.400 -0.341 0.000 2.057 103 K HA 0.018 4.333 4.320 -0.008 0.000 0.206 103 K C 2.312 178.582 176.600 -0.551 0.000 1.050 103 K CA 1.000 56.950 56.287 -0.562 0.000 0.935 103 K CB -0.289 31.619 32.500 -0.987 0.000 0.715 103 K HN 0.427 nan 8.250 nan 0.000 0.439 104 A N 1.022 123.616 122.820 -0.377 0.000 1.902 104 A HA -0.124 4.191 4.320 -0.008 0.000 0.217 104 A C 2.360 179.921 177.584 -0.038 0.000 1.181 104 A CA 1.358 53.359 52.037 -0.060 0.000 0.623 104 A CB -0.689 18.376 19.000 0.108 0.000 0.818 104 A HN 0.062 nan 8.150 nan 0.000 0.443 105 V N -0.109 119.768 119.914 -0.062 0.000 2.287 105 V HA -0.277 3.838 4.120 -0.008 0.000 0.248 105 V C 3.056 179.131 176.094 -0.032 0.000 1.053 105 V CA 2.037 64.320 62.300 -0.027 0.000 1.027 105 V CB -1.174 30.633 31.823 -0.027 0.000 0.646 105 V HN 0.619 nan 8.190 nan 0.000 0.447 106 A N -0.566 122.210 122.820 -0.074 0.000 2.019 106 A HA -0.252 4.063 4.320 -0.008 0.000 0.219 106 A C 1.949 179.513 177.584 -0.032 0.000 1.164 106 A CA 2.012 54.014 52.037 -0.058 0.000 0.644 106 A CB -0.553 18.387 19.000 -0.100 0.000 0.805 106 A HN 0.547 nan 8.150 nan 0.000 0.449 107 D N -0.417 119.964 120.400 -0.030 0.000 2.149 107 D HA -0.080 4.555 4.640 -0.008 0.000 0.201 107 D C 1.967 178.289 176.300 0.036 0.000 0.972 107 D CA 0.887 54.902 54.000 0.024 0.000 0.835 107 D CB -0.121 40.732 40.800 0.088 0.000 0.966 107 D HN 0.359 nan 8.370 nan 0.000 0.476 108 E N 0.179 120.398 120.200 0.033 0.000 2.077 108 E HA -0.081 4.264 4.350 -0.008 0.000 0.193 108 E C 2.190 178.807 176.600 0.029 0.000 0.989 108 E CA 0.577 56.998 56.400 0.035 0.000 0.800 108 E CB -0.130 29.590 29.700 0.034 0.000 0.746 108 E HN 0.385 nan 8.360 nan 0.000 0.452 109 L N 0.162 121.399 121.223 0.024 0.000 2.529 109 L HA 0.064 4.400 4.340 -0.008 0.000 0.223 109 L C 0.451 177.337 176.870 0.028 0.000 1.113 109 L CA 0.089 54.944 54.840 0.025 0.000 0.861 109 L CB -0.201 41.873 42.059 0.025 0.000 1.012 109 L HN 0.043 nan 8.230 nan 0.000 0.461 110 D N 0.797 121.213 120.400 0.026 0.000 2.772 110 D HA -0.172 4.463 4.640 -0.008 0.000 0.233 110 D C 0.200 176.524 176.300 0.039 0.000 1.143 110 D CA 0.725 54.743 54.000 0.029 0.000 0.700 110 D CB -0.452 40.367 40.800 0.031 0.000 1.076 110 D HN 0.405 nan 8.370 nan 0.000 0.430 111 A N 0.227 123.068 122.820 0.036 0.000 2.279 111 A HA 0.531 4.846 4.320 -0.008 0.000 0.303 111 A C -0.333 177.300 177.584 0.082 0.000 1.108 111 A CA -0.544 51.531 52.037 0.063 0.000 0.830 111 A CB 0.483 19.513 19.000 0.050 0.000 1.106 111 A HN 0.364 nan 8.150 nan 0.000 0.493 112 Y N 0.861 121.156 120.300 -0.007 0.000 2.442 112 Y HA 0.456 5.002 4.550 -0.008 0.000 0.330 112 Y C -0.119 175.769 175.900 -0.020 0.000 1.129 112 Y CA 0.171 58.266 58.100 -0.009 0.000 1.365 112 Y CB 0.466 38.925 38.460 -0.001 0.000 1.233 112 Y HN 0.588 nan 8.280 nan 0.000 0.529 113 I N 6.696 127.061 120.570 -0.341 0.000 2.433 113 I HA 0.543 4.708 4.170 -0.008 0.000 0.292 113 I C -1.612 174.350 176.117 -0.259 0.000 1.001 113 I CA -0.803 60.371 61.300 -0.210 0.000 1.119 113 I CB 1.244 39.127 38.000 -0.195 0.000 1.289 113 I HN 0.408 nan 8.210 nan 0.000 0.438 114 V N 8.181 128.040 119.914 -0.092 0.000 2.448 114 V HA 0.472 4.587 4.120 -0.008 0.000 0.295 114 V C -0.206 175.840 176.094 -0.079 0.000 1.025 114 V CA -0.631 61.636 62.300 -0.055 0.000 0.859 114 V CB 1.613 33.467 31.823 0.052 0.000 0.988 114 V HN 0.448 nan 8.190 nan 0.000 0.431 115 I N 5.345 125.862 120.570 -0.087 0.000 2.362 115 I HA 0.435 4.600 4.170 -0.008 0.000 0.289 115 I C -0.354 175.717 176.117 -0.076 0.000 0.994 115 I CA -0.472 60.775 61.300 -0.087 0.000 1.158 115 I CB 1.906 39.859 38.000 -0.078 0.000 1.315 115 I HN 0.284 nan 8.210 nan 0.000 0.451 116 V N 8.644 128.508 119.914 -0.083 0.000 2.327 116 V HA 0.289 4.404 4.120 -0.008 0.000 0.272 116 V C -2.364 173.685 176.094 -0.075 0.000 1.019 116 V CA -1.579 60.674 62.300 -0.079 0.000 0.814 116 V CB 1.407 33.179 31.823 -0.085 0.000 1.040 116 V HN 0.547 nan 8.190 nan 0.000 0.440 117 P HA 0.257 nan 4.420 nan 0.000 0.275 117 P C 0.853 178.134 177.300 -0.032 0.000 1.227 117 P CA -0.058 63.021 63.100 -0.034 0.000 0.781 117 P CB 0.787 32.486 31.700 -0.002 0.000 0.906 118 T N -1.247 113.290 114.554 -0.028 0.000 3.105 118 T HA 0.591 4.936 4.350 -0.008 0.000 0.253 118 T C 0.389 175.091 174.700 0.002 0.000 1.047 118 T CA -0.225 61.863 62.100 -0.021 0.000 0.944 118 T CB -0.084 68.765 68.868 -0.031 0.000 1.016 118 T HN 0.502 nan 8.240 nan 0.000 0.544 119 A N 0.323 123.151 122.820 0.014 0.000 2.606 119 A HA 0.846 5.161 4.320 -0.008 0.000 0.293 119 A C -0.626 176.984 177.584 0.042 0.000 1.082 119 A CA -0.653 51.403 52.037 0.032 0.000 0.685 119 A CB 0.883 19.906 19.000 0.039 0.000 1.284 119 A HN 0.575 nan 8.150 nan 0.000 0.408 120 A N 0.990 123.843 122.820 0.055 0.000 3.249 120 A HA 0.524 4.839 4.320 -0.008 0.000 0.297 120 A C 0.910 178.538 177.584 0.074 0.000 1.302 120 A CA 0.442 52.519 52.037 0.068 0.000 1.074 120 A CB -0.983 18.061 19.000 0.074 0.000 1.132 120 A HN 1.699 nan 8.150 nan 0.000 0.575 121 S N -0.661 115.082 115.700 0.071 0.000 2.511 121 S HA 0.221 4.687 4.470 -0.008 0.000 0.214 121 S C 0.801 175.460 174.600 0.098 0.000 0.997 121 S CA 0.675 58.923 58.200 0.080 0.000 0.908 121 S CB -0.222 63.024 63.200 0.076 0.000 0.803 121 S HN 1.122 nan 8.310 nan 0.000 0.504 122 T N -0.392 114.213 114.554 0.086 0.000 2.762 122 T HA 0.492 4.837 4.350 -0.008 0.000 0.301 122 T C -1.542 173.201 174.700 0.071 0.000 1.299 122 T CA -0.276 61.880 62.100 0.093 0.000 1.005 122 T CB 1.487 70.366 68.868 0.019 0.000 1.377 122 T HN 0.029 nan 8.240 nan 0.000 0.504 123 D N -0.141 120.289 120.400 0.052 0.000 2.427 123 D HA 0.401 5.037 4.640 -0.008 0.000 0.224 123 D C 1.625 178.003 176.300 0.131 0.000 1.157 123 D CA 0.010 54.072 54.000 0.103 0.000 0.828 123 D CB -0.116 40.788 40.800 0.172 0.000 0.974 123 D HN 0.686 nan 8.370 nan 0.000 0.498 124 A N 1.219 124.059 122.820 0.033 0.000 1.969 124 A HA 0.023 4.339 4.320 -0.008 0.000 0.218 124 A C -0.141 177.497 177.584 0.091 0.000 1.169 124 A CA 0.702 52.772 52.037 0.055 0.000 0.635 124 A CB -1.177 17.810 19.000 -0.022 0.000 0.810 124 A HN 0.233 nan 8.150 nan 0.000 0.445 125 P HA -0.213 nan 4.420 nan 0.000 0.217 125 P C 1.605 178.943 177.300 0.063 0.000 1.158 125 P CA 2.464 65.600 63.100 0.059 0.000 0.887 125 P CB -0.294 31.449 31.700 0.071 0.000 0.792 126 T N -5.379 109.226 114.554 0.085 0.000 3.100 126 T HA 0.116 4.461 4.350 -0.008 0.000 0.253 126 T C 0.969 175.683 174.700 0.023 0.000 1.118 126 T CA -0.120 62.011 62.100 0.051 0.000 1.058 126 T CB -0.534 68.349 68.868 0.024 0.000 0.953 126 T HN -0.018 nan 8.240 nan 0.000 0.515 127 S N 0.375 116.118 115.700 0.073 0.000 2.632 127 S HA 0.617 5.082 4.470 -0.008 0.000 0.267 127 S C 1.028 175.699 174.600 0.118 0.000 1.276 127 S CA -0.262 57.978 58.200 0.067 0.000 0.998 127 S CB 0.707 64.036 63.200 0.216 0.000 0.953 127 S HN 0.509 nan 8.310 nan 0.000 0.547 128 A N 2.332 125.235 122.820 0.139 0.000 2.507 128 A HA 0.481 4.796 4.320 -0.008 0.000 0.270 128 A C -0.247 177.465 177.584 0.214 0.000 1.318 128 A CA -0.411 51.799 52.037 0.289 0.000 0.924 128 A CB -0.831 18.377 19.000 0.346 0.000 1.061 128 A HN 0.747 nan 8.150 nan 0.000 0.516 129 L N -3.499 117.752 121.223 0.047 0.000 2.376 129 L HA 0.973 5.308 4.340 -0.008 0.000 0.258 129 L C -0.262 176.577 176.870 -0.051 0.000 1.013 129 L CA -0.542 54.159 54.840 -0.231 0.000 0.822 129 L CB 1.563 43.275 42.059 -0.578 0.000 1.388 129 L HN 0.086 nan 8.230 nan 0.000 0.413 130 S N -0.478 115.123 115.700 -0.165 0.000 2.806 130 S HA 0.970 5.435 4.470 -0.008 0.000 0.306 130 S C -0.291 174.334 174.600 0.041 0.000 1.167 130 S CA -0.109 58.089 58.200 -0.003 0.000 0.847 130 S CB 1.351 64.555 63.200 0.006 0.000 1.216 130 S HN 1.461 nan 8.310 nan 0.000 0.532 138 V N 2.774 122.656 119.914 -0.053 0.000 2.432 138 V HA 0.450 4.565 4.120 -0.008 0.000 0.271 138 V C 0.478 176.577 176.094 0.009 0.000 1.046 138 V CA -0.820 61.474 62.300 -0.011 0.000 0.945 138 V CB 0.687 32.509 31.823 -0.003 0.000 0.992 138 V HN 0.315 nan 8.190 nan 0.000 0.471 139 F N 4.048 123.949 119.950 -0.083 0.000 2.629 139 F HA 0.009 4.532 4.527 -0.007 0.000 0.377 139 F C 1.188 176.931 175.800 -0.096 0.000 1.101 139 F CA 0.914 58.855 58.000 -0.098 0.000 1.301 139 F CB 0.472 39.410 39.000 -0.104 0.000 1.062 139 F HN 0.770 nan 8.300 nan 0.000 0.583 140 E N 2.295 121.895 120.200 -1.000 0.000 2.367 140 E HA 0.163 4.509 4.350 -0.008 0.000 0.204 140 E C -0.420 175.639 176.600 -0.901 0.000 0.840 140 E CA 0.619 56.608 56.400 -0.686 0.000 1.051 140 E CB 0.491 29.960 29.700 -0.384 0.000 1.051 140 E HN 0.695 nan 8.360 nan 0.000 0.509 141 S N -1.585 113.281 115.700 -1.389 0.000 2.645 141 S HA 0.285 4.750 4.470 -0.008 0.000 0.268 141 S C -1.541 172.717 174.600 -0.570 0.000 1.110 141 S CA -0.965 56.784 58.200 -0.751 0.000 0.823 141 S CB 0.126 63.170 63.200 -0.261 0.000 1.091 141 S HN 0.097 nan 8.310 nan 0.000 0.466 142 Y N 1.563 121.868 120.300 0.009 0.000 2.352 142 Y HA 0.712 5.258 4.550 -0.008 0.000 0.326 142 Y C 0.906 176.739 175.900 -0.113 0.000 1.166 142 Y CA -0.391 57.700 58.100 -0.015 0.000 1.182 142 Y CB 1.372 39.830 38.460 -0.002 0.000 1.216 142 Y HN 0.856 nan 8.280 nan 0.000 0.474 143 R N 1.510 121.987 120.500 -0.039 0.000 2.628 143 R HA 0.639 4.974 4.340 -0.008 0.000 0.288 143 R C -1.978 174.173 176.300 -0.250 0.000 0.980 143 R CA -0.767 55.272 56.100 -0.102 0.000 0.891 143 R CB 1.357 31.569 30.300 -0.146 0.000 1.188 143 R HN 0.407 nan 8.270 nan 0.000 0.450 144 F N 1.702 121.560 119.950 -0.153 0.000 2.399 144 F HA 0.377 4.899 4.527 -0.008 0.000 0.334 144 F C 0.072 175.731 175.800 -0.236 0.000 1.097 144 F CA -0.322 57.573 58.000 -0.175 0.000 1.076 144 F CB 0.894 39.854 39.000 -0.066 0.000 1.162 144 F HN 0.407 nan 8.300 nan 0.000 0.495 145 Y N 1.736 122.177 120.300 0.235 0.000 2.289 145 Y HA 0.203 4.748 4.550 -0.008 0.000 0.332 145 Y C 1.501 177.474 175.900 0.121 0.000 1.324 145 Y CA -0.695 57.482 58.100 0.128 0.000 1.478 145 Y CB 0.557 39.062 38.460 0.076 0.000 1.378 145 Y HN 0.482 nan 8.280 nan 0.000 0.558 146 K N 0.289 120.840 120.400 0.251 0.000 2.365 146 K HA -0.041 4.274 4.320 -0.008 0.000 0.199 146 K C -0.239 176.413 176.600 0.087 0.000 1.045 146 K CA 1.045 57.406 56.287 0.123 0.000 0.962 146 K CB 0.047 32.598 32.500 0.084 0.000 0.759 146 K HN 0.531 nan 8.250 nan 0.000 0.469 147 K N -0.672 119.798 120.400 0.118 0.000 2.578 147 K HA 0.263 4.578 4.320 -0.008 0.000 0.287 147 K C -1.208 175.436 176.600 0.074 0.000 1.010 147 K CA -0.949 55.373 56.287 0.058 0.000 0.889 147 K CB 0.990 33.493 32.500 0.006 0.000 1.514 147 K HN -0.258 nan 8.250 nan 0.000 0.424 148 N N 1.059 119.773 118.700 0.023 0.000 2.483 148 N HA 0.276 5.011 4.740 -0.008 0.000 0.269 148 N C -2.431 173.049 175.510 -0.049 0.000 1.209 148 N CA -1.322 51.731 53.050 0.006 0.000 0.969 148 N CB 0.894 39.361 38.487 -0.034 0.000 1.173 148 N HN 0.375 nan 8.380 nan 0.000 0.475 149 P HA 0.010 nan 4.420 nan 0.000 0.267 149 P C 0.161 177.353 177.300 -0.180 0.000 1.200 149 P CA 0.075 63.093 63.100 -0.137 0.000 0.772 149 P CB 0.698 32.331 31.700 -0.112 0.000 0.855 150 D N 0.844 121.044 120.400 -0.332 0.000 2.144 150 D HA -0.054 4.581 4.640 -0.008 0.000 0.200 150 D C 0.486 176.612 176.300 -0.290 0.000 0.978 150 D CA 1.560 55.294 54.000 -0.442 0.000 0.833 150 D CB 0.187 40.287 40.800 -1.167 0.000 0.961 150 D HN 0.144 nan 8.370 nan 0.000 0.470 151 L N 0.650 121.714 121.223 -0.265 0.000 2.470 151 L HA 0.303 4.638 4.340 -0.008 0.000 0.268 151 L C -1.452 175.358 176.870 -0.100 0.000 0.964 151 L CA -0.650 54.122 54.840 -0.113 0.000 0.839 151 L CB 2.384 44.443 42.059 -0.001 0.000 1.276 151 L HN -0.358 nan 8.230 nan 0.000 0.403 152 V N 5.864 125.728 119.914 -0.083 0.000 2.384 152 V HA 0.529 4.644 4.120 -0.008 0.000 0.287 152 V C -0.686 175.273 176.094 -0.224 0.000 1.020 152 V CA -0.482 61.768 62.300 -0.083 0.000 0.850 152 V CB 1.530 33.391 31.823 0.063 0.000 0.987 152 V HN 0.644 nan 8.190 nan 0.000 0.436 153 L N 6.949 128.059 121.223 -0.190 0.000 2.316 153 L HA 0.667 5.002 4.340 -0.008 0.000 0.280 153 L C -0.623 176.135 176.870 -0.187 0.000 1.006 153 L CA -0.006 54.704 54.840 -0.217 0.000 0.836 153 L CB 1.731 43.728 42.059 -0.102 0.000 1.221 153 L HN 0.439 nan 8.230 nan 0.000 0.418 154 V N 4.388 124.145 119.914 -0.261 0.000 2.350 154 V HA 0.373 4.488 4.120 -0.008 0.000 0.285 154 V C -0.538 175.493 176.094 -0.105 0.000 1.014 154 V CA -0.667 61.533 62.300 -0.166 0.000 0.831 154 V CB 1.347 33.053 31.823 -0.195 0.000 1.000 154 V HN 0.645 nan 8.190 nan 0.000 0.433 155 D N 3.696 124.063 120.400 -0.056 0.000 2.396 155 D HA 0.147 4.783 4.640 -0.008 0.000 0.225 155 D C 1.397 177.687 176.300 -0.015 0.000 1.121 155 D CA -0.054 53.929 54.000 -0.029 0.000 0.853 155 D CB 2.043 42.832 40.800 -0.018 0.000 1.043 155 D HN 0.665 nan 8.370 nan 0.000 0.500 156 T N 1.524 116.072 114.554 -0.010 0.000 3.007 156 T HA -0.172 4.174 4.350 -0.008 0.000 0.270 156 T C 1.656 176.358 174.700 0.003 0.000 1.107 156 T CA 0.783 62.884 62.100 0.001 0.000 1.118 156 T CB 0.199 69.068 68.868 0.002 0.000 0.889 156 T HN 0.218 nan 8.240 nan 0.000 0.506 157 K N 1.521 121.921 120.400 0.001 0.000 2.103 157 K HA 0.164 4.479 4.320 -0.008 0.000 0.204 157 K C 2.044 178.646 176.600 0.003 0.000 1.052 157 K CA 1.009 57.298 56.287 0.002 0.000 0.945 157 K CB -0.620 31.881 32.500 0.003 0.000 0.722 157 K HN 0.478 nan 8.250 nan 0.000 0.443 158 I N 0.638 121.209 120.570 0.001 0.000 2.252 158 I HA -0.233 3.932 4.170 -0.008 0.000 0.245 158 I C 1.674 177.795 176.117 0.006 0.000 1.102 158 I CA 0.711 62.012 61.300 0.001 0.000 1.385 158 I CB -0.335 37.660 38.000 -0.008 0.000 1.064 158 I HN 0.117 nan 8.210 nan 0.000 0.414 159 I N 1.294 121.869 120.570 0.009 0.000 2.394 159 I HA -0.177 3.989 4.170 -0.008 0.000 0.251 159 I C 2.811 178.940 176.117 0.021 0.000 1.136 159 I CA 1.285 62.596 61.300 0.019 0.000 1.425 159 I CB -1.680 36.334 38.000 0.024 0.000 1.079 159 I HN 0.141 nan 8.210 nan 0.000 0.425 160 A N 0.737 123.565 122.820 0.014 0.000 2.070 160 A HA -0.147 4.168 4.320 -0.008 0.000 0.220 160 A C 1.923 179.511 177.584 0.007 0.000 1.159 160 A CA 1.313 53.356 52.037 0.011 0.000 0.656 160 A CB -0.575 18.429 19.000 0.006 0.000 0.800 160 A HN 0.457 nan 8.150 nan 0.000 0.453 161 N N -0.305 118.400 118.700 0.008 0.000 2.280 161 N HA 0.205 4.941 4.740 -0.008 0.000 0.192 161 N C 0.529 176.046 175.510 0.012 0.000 1.109 161 N CA 0.652 53.707 53.050 0.008 0.000 0.855 161 N CB 0.171 38.663 38.487 0.008 0.000 0.974 161 N HN 0.459 nan 8.380 nan 0.000 0.482 162 A N 1.956 124.787 122.820 0.017 0.000 2.304 162 A HA 0.464 4.779 4.320 -0.008 0.000 0.271 162 A C -2.255 175.345 177.584 0.027 0.000 1.091 162 A CA -1.077 50.975 52.037 0.024 0.000 0.812 162 A CB -0.127 18.891 19.000 0.030 0.000 1.056 162 A HN -0.086 nan 8.150 nan 0.000 0.489 163 P HA 0.091 nan 4.420 nan 0.000 0.264 163 P C -2.003 175.331 177.300 0.057 0.000 1.183 163 P CA -0.679 62.443 63.100 0.036 0.000 0.763 163 P CB 0.093 31.819 31.700 0.042 0.000 0.807 164 P HA -0.155 nan 4.420 nan 0.000 0.218 164 P C 1.526 178.973 177.300 0.245 0.000 1.148 164 P CA 1.308 64.465 63.100 0.094 0.000 0.822 164 P CB -0.042 31.611 31.700 -0.079 0.000 0.784 165 R N 0.020 120.625 120.500 0.174 0.000 2.127 165 R HA -0.114 4.221 4.340 -0.008 0.000 0.238 165 R C 1.986 178.357 176.300 0.118 0.000 1.134 165 R CA 1.215 57.408 56.100 0.155 0.000 0.975 165 R CB -0.750 29.609 30.300 0.098 0.000 0.865 165 R HN 0.201 nan 8.270 nan 0.000 0.447 166 L N 0.393 121.679 121.223 0.104 0.000 2.217 166 L HA -0.130 4.205 4.340 -0.008 0.000 0.211 166 L C 2.344 179.271 176.870 0.095 0.000 1.107 166 L CA 0.416 55.308 54.840 0.087 0.000 0.783 166 L CB -0.282 41.820 42.059 0.072 0.000 0.919 166 L HN 0.274 nan 8.230 nan 0.000 0.442 167 L N 0.157 121.454 121.223 0.124 0.000 2.072 167 L HA -0.041 4.295 4.340 -0.008 0.000 0.205 167 L C 2.665 179.595 176.870 0.102 0.000 1.079 167 L CA 1.672 56.588 54.840 0.126 0.000 0.752 167 L CB -0.455 41.708 42.059 0.173 0.000 0.906 167 L HN 0.106 nan 8.230 nan 0.000 0.436 168 A N -1.307 121.574 122.820 0.101 0.000 1.940 168 A HA -0.203 4.112 4.320 -0.008 0.000 0.219 168 A C 2.388 179.969 177.584 -0.004 0.000 1.176 168 A CA 2.057 54.068 52.037 -0.044 0.000 0.631 168 A CB -0.932 17.987 19.000 -0.136 0.000 0.814 168 A HN 0.515 nan 8.150 nan 0.000 0.446 169 S N -0.476 115.244 115.700 0.034 0.000 2.368 169 S HA -0.065 4.400 4.470 -0.008 0.000 0.225 169 S C 2.065 176.694 174.600 0.049 0.000 1.030 169 S CA 1.139 59.360 58.200 0.035 0.000 0.999 169 S CB -0.638 62.596 63.200 0.056 0.000 0.844 169 S HN 0.778 nan 8.310 nan 0.000 0.459 170 G N 1.448 110.287 108.800 0.066 0.000 2.408 170 G HA2 -0.111 3.844 3.960 -0.008 0.000 0.217 170 G HA3 -0.111 3.844 3.960 -0.008 0.000 0.217 170 G C 1.328 176.269 174.900 0.068 0.000 1.150 170 G CA 0.492 45.638 45.100 0.077 0.000 0.776 170 G HN 0.481 nan 8.290 nan 0.000 0.542 171 I N 1.284 121.882 120.570 0.047 0.000 2.286 171 I HA -0.170 3.996 4.170 -0.008 0.000 0.248 171 I C 3.276 179.428 176.117 0.058 0.000 1.115 171 I CA 0.860 62.180 61.300 0.032 0.000 1.392 171 I CB -0.180 37.809 38.000 -0.018 0.000 1.065 171 I HN 0.249 nan 8.210 nan 0.000 0.418 172 A N 0.438 123.295 122.820 0.062 0.000 1.877 172 A HA -0.301 4.015 4.320 -0.008 0.000 0.216 172 A C 2.050 179.672 177.584 0.062 0.000 1.186 172 A CA 2.328 54.418 52.037 0.090 0.000 0.620 172 A CB -0.707 18.287 19.000 -0.010 0.000 0.822 172 A HN 0.389 nan 8.150 nan 0.000 0.443 173 D N -0.275 120.148 120.400 0.038 0.000 2.117 173 D HA -0.036 4.599 4.640 -0.008 0.000 0.197 173 D C 2.050 178.422 176.300 0.119 0.000 0.987 173 D CA 1.570 55.601 54.000 0.052 0.000 0.829 173 D CB -0.243 40.630 40.800 0.120 0.000 0.961 173 D HN 0.335 nan 8.370 nan 0.000 0.460 174 A N -0.021 122.870 122.820 0.118 0.000 2.015 174 A HA -0.022 4.293 4.320 -0.008 0.000 0.219 174 A C 2.362 180.044 177.584 0.163 0.000 1.163 174 A CA 0.536 52.656 52.037 0.138 0.000 0.646 174 A CB -0.623 18.444 19.000 0.111 0.000 0.806 174 A HN 0.347 nan 8.150 nan 0.000 0.448 175 L N -0.950 120.367 121.223 0.157 0.000 2.456 175 L HA -0.117 4.218 4.340 -0.008 0.000 0.224 175 L C 2.727 179.742 176.870 0.241 0.000 1.148 175 L CA 0.645 55.611 54.840 0.211 0.000 0.825 175 L CB -0.235 41.954 42.059 0.216 0.000 0.937 175 L HN 0.462 nan 8.230 nan 0.000 0.450 176 A N -0.885 122.048 122.820 0.189 0.000 2.123 176 A HA -0.071 4.245 4.320 -0.008 0.000 0.214 176 A C 2.230 179.931 177.584 0.196 0.000 1.152 176 A CA 1.265 53.398 52.037 0.160 0.000 0.728 176 A CB -0.424 18.660 19.000 0.140 0.000 0.814 176 A HN 0.319 nan 8.150 nan 0.000 0.464 177 T N -0.987 113.709 114.554 0.237 0.000 2.622 177 T HA -0.232 4.113 4.350 -0.008 0.000 0.266 177 T C 1.652 176.540 174.700 0.313 0.000 1.047 177 T CA 1.397 63.654 62.100 0.263 0.000 1.159 177 T CB -0.416 68.612 68.868 0.266 0.000 0.863 177 T HN 0.752 nan 8.240 nan 0.000 0.422 178 W N 1.534 122.912 121.300 0.131 0.000 2.381 178 W HA -0.137 4.518 4.660 -0.009 0.000 0.301 178 W C 1.964 178.548 176.519 0.109 0.000 1.205 178 W CA 0.395 57.812 57.345 0.119 0.000 1.285 178 W CB -0.231 29.311 29.460 0.137 0.000 1.133 178 W HN 0.029 nan 8.180 nan 0.000 0.521 179 V N 1.485 121.409 119.914 0.017 0.000 2.255 179 V HA -0.332 3.783 4.120 -0.008 0.000 0.247 179 V C 2.177 178.185 176.094 -0.143 0.000 1.051 179 V CA 2.415 64.625 62.300 -0.151 0.000 1.018 179 V CB -0.975 30.793 31.823 -0.092 0.000 0.641 179 V HN 0.178 nan 8.190 nan 0.000 0.445 180 E N 0.015 120.202 120.200 -0.022 0.000 2.047 180 E HA -0.154 4.192 4.350 -0.008 0.000 0.191 180 E C 2.343 178.915 176.600 -0.047 0.000 0.987 180 E CA 1.237 57.642 56.400 0.008 0.000 0.799 180 E CB -0.340 29.411 29.700 0.085 0.000 0.752 180 E HN 0.581 nan 8.360 nan 0.000 0.449 181 A N 1.738 124.544 122.820 -0.025 0.000 1.902 181 A HA -0.215 4.100 4.320 -0.008 0.000 0.217 181 A C 2.118 179.585 177.584 -0.196 0.000 1.181 181 A CA 1.580 53.603 52.037 -0.023 0.000 0.623 181 A CB -0.504 18.582 19.000 0.143 0.000 0.818 181 A HN 0.099 nan 8.150 nan 0.000 0.443 182 R N 0.458 120.629 120.500 -0.548 0.000 2.081 182 R HA -0.152 4.183 4.340 -0.008 0.000 0.235 182 R C 2.378 178.450 176.300 -0.380 0.000 1.131 182 R CA 2.141 57.781 56.100 -0.767 0.000 0.960 182 R CB -0.352 29.107 30.300 -1.402 0.000 0.856 182 R HN 0.631 nan 8.270 nan 0.000 0.436 183 S N -0.519 115.002 115.700 -0.298 0.000 2.402 183 S HA -0.065 4.400 4.470 -0.008 0.000 0.229 183 S C 1.965 176.431 174.600 -0.223 0.000 1.021 183 S CA 1.201 59.249 58.200 -0.253 0.000 0.974 183 S CB -0.180 62.890 63.200 -0.217 0.000 0.800 183 S HN 0.175 nan 8.310 nan 0.000 0.484 184 V N 1.750 121.573 119.914 -0.152 0.000 2.407 184 V HA 0.006 4.122 4.120 -0.008 0.000 0.245 184 V C 2.416 178.459 176.094 -0.084 0.000 1.041 184 V CA 1.442 63.682 62.300 -0.100 0.000 1.040 184 V CB -0.634 31.161 31.823 -0.046 0.000 0.671 184 V HN 0.472 nan 8.190 nan 0.000 0.455 185 I N 0.150 120.670 120.570 -0.082 0.000 2.179 185 I HA -0.280 3.885 4.170 -0.008 0.000 0.242 185 I C 2.555 178.634 176.117 -0.063 0.000 1.088 185 I CA 1.887 63.159 61.300 -0.046 0.000 1.357 185 I CB -0.377 37.613 38.000 -0.016 0.000 1.051 185 I HN 0.256 nan 8.210 nan 0.000 0.409 186 K N 0.836 121.173 120.400 -0.105 0.000 2.148 186 K HA -0.172 4.144 4.320 -0.008 0.000 0.204 186 K C 2.121 178.658 176.600 -0.105 0.000 1.050 186 K CA 1.761 57.987 56.287 -0.102 0.000 0.942 186 K CB -0.026 32.394 32.500 -0.134 0.000 0.724 186 K HN 0.367 nan 8.250 nan 0.000 0.446 187 S N -1.160 114.463 115.700 -0.129 0.000 2.558 187 S HA 0.126 4.592 4.470 -0.008 0.000 0.217 187 S C 1.220 175.775 174.600 -0.074 0.000 0.975 187 S CA 0.456 58.583 58.200 -0.121 0.000 0.912 187 S CB 0.279 63.375 63.200 -0.174 0.000 0.776 187 S HN 0.526 nan 8.310 nan 0.000 0.526 188 G N 0.535 109.301 108.800 -0.057 0.000 2.143 188 G HA2 -0.130 3.825 3.960 -0.008 0.000 0.248 188 G HA3 -0.130 3.825 3.960 -0.008 0.000 0.248 188 G C 0.504 175.389 174.900 -0.025 0.000 0.991 188 G CA 0.017 45.097 45.100 -0.033 0.000 0.689 188 G HN 1.063 nan 8.290 nan 0.000 0.522 189 G N -0.694 108.086 108.800 -0.033 0.000 2.653 189 G HA2 0.522 4.478 3.960 -0.008 0.000 0.265 189 G HA3 0.522 4.478 3.960 -0.008 0.000 0.265 189 G C 0.148 175.047 174.900 -0.002 0.000 1.237 189 G CA -0.207 44.884 45.100 -0.015 0.000 0.946 189 G HN 0.472 nan 8.290 nan 0.000 0.522 190 K N -0.656 119.750 120.400 0.011 0.000 2.156 190 K HA 0.492 4.807 4.320 -0.008 0.000 0.250 190 K C 0.507 177.117 176.600 0.018 0.000 0.955 190 K CA -0.519 55.778 56.287 0.017 0.000 0.855 190 K CB 1.664 34.178 32.500 0.023 0.000 1.101 190 K HN 0.656 nan 8.250 nan 0.000 0.434 191 T N -1.768 112.795 114.554 0.015 0.000 2.849 191 T HA 0.168 4.514 4.350 -0.008 0.000 0.276 191 T C 1.381 176.091 174.700 0.018 0.000 0.971 191 T CA -0.771 61.332 62.100 0.005 0.000 0.949 191 T CB 0.542 69.407 68.868 -0.006 0.000 1.093 191 T HN 0.292 nan 8.240 nan 0.000 0.545 192 M N 0.458 120.056 119.600 -0.003 0.000 2.213 192 M HA 0.073 4.549 4.480 -0.008 0.000 0.263 192 M C 2.542 178.976 176.300 0.223 0.000 1.062 192 M CA 1.473 56.805 55.300 0.054 0.000 1.105 192 M CB -2.046 30.504 32.600 -0.084 0.000 1.385 192 M HN 0.911 nan 8.290 nan 0.000 0.417 193 A N -0.690 122.180 122.820 0.083 0.000 2.209 193 A HA 0.313 4.628 4.320 -0.008 0.000 0.212 193 A C 1.891 179.443 177.584 -0.052 0.000 1.158 193 A CA 1.391 53.431 52.037 0.004 0.000 0.742 193 A CB -0.720 18.238 19.000 -0.069 0.000 0.790 193 A HN 0.641 nan 8.150 nan 0.000 0.472 194 G N -3.118 105.681 108.800 -0.002 0.000 2.238 194 G HA2 0.060 4.015 3.960 -0.008 0.000 0.217 194 G HA3 0.060 4.015 3.960 -0.008 0.000 0.217 194 G C 0.708 175.603 174.900 -0.007 0.000 0.996 194 G CA 0.223 45.314 45.100 -0.015 0.000 0.632 194 G HN 1.526 nan 8.290 nan 0.000 0.503 195 G N -0.697 108.102 108.800 -0.002 0.000 3.222 195 G HA2 0.701 4.656 3.960 -0.008 0.000 0.263 195 G HA3 0.701 4.656 3.960 -0.008 0.000 0.263 195 G C -0.294 174.613 174.900 0.011 0.000 1.312 195 G CA -0.444 44.659 45.100 0.004 0.000 0.934 195 G HN 0.382 nan 8.290 nan 0.000 0.577 196 I N 1.011 121.589 120.570 0.013 0.000 2.945 196 I HA 0.312 4.478 4.170 -0.008 0.000 0.292 196 I C -2.090 174.044 176.117 0.028 0.000 1.093 196 I CA -2.902 58.407 61.300 0.015 0.000 1.336 196 I CB 0.340 38.347 38.000 0.012 0.000 1.435 196 I HN 0.097 nan 8.210 nan 0.000 0.593 197 P HA 0.158 nan 4.420 nan 0.000 0.275 197 P C -0.349 176.987 177.300 0.059 0.000 1.228 197 P CA -0.206 62.928 63.100 0.057 0.000 0.786 197 P CB 0.265 32.003 31.700 0.063 0.000 0.927 198 T N -0.557 114.045 114.554 0.079 0.000 2.816 198 T HA 0.293 4.639 4.350 -0.008 0.000 0.282 198 T C 1.464 176.183 174.700 0.031 0.000 0.993 198 T CA -0.550 61.576 62.100 0.043 0.000 0.994 198 T CB 0.201 69.084 68.868 0.025 0.000 1.025 198 T HN 0.181 nan 8.240 nan 0.000 0.529 199 I N 0.745 121.313 120.570 -0.003 0.000 2.394 199 I HA -0.110 4.056 4.170 -0.008 0.000 0.251 199 I C 2.947 179.044 176.117 -0.032 0.000 1.136 199 I CA 1.276 62.573 61.300 -0.006 0.000 1.425 199 I CB -0.787 37.199 38.000 -0.024 0.000 1.079 199 I HN 0.870 nan 8.210 nan 0.000 0.425 200 A N 0.983 123.743 122.820 -0.099 0.000 1.883 200 A HA -0.217 4.099 4.320 -0.008 0.000 0.217 200 A C 2.559 180.117 177.584 -0.042 0.000 1.186 200 A CA 2.058 53.993 52.037 -0.170 0.000 0.624 200 A CB -0.837 17.872 19.000 -0.484 0.000 0.822 200 A HN 0.429 nan 8.150 nan 0.000 0.444 201 A N -0.572 122.286 122.820 0.063 0.000 1.930 201 A HA -0.151 4.164 4.320 -0.008 0.000 0.217 201 A C 2.031 179.700 177.584 0.142 0.000 1.175 201 A CA 1.758 53.892 52.037 0.162 0.000 0.627 201 A CB -0.516 18.606 19.000 0.204 0.000 0.815 201 A HN 0.701 nan 8.150 nan 0.000 0.443 202 E N 0.024 120.304 120.200 0.133 0.000 2.077 202 E HA -0.135 4.210 4.350 -0.008 0.000 0.193 202 E C 2.109 178.744 176.600 0.059 0.000 0.989 202 E CA 1.086 57.605 56.400 0.198 0.000 0.800 202 E CB -0.265 29.539 29.700 0.175 0.000 0.746 202 E HN 0.524 nan 8.360 nan 0.000 0.452 203 A N 1.324 124.142 122.820 -0.005 0.000 1.902 203 A HA -0.157 4.159 4.320 -0.008 0.000 0.217 203 A C 2.146 179.682 177.584 -0.080 0.000 1.181 203 A CA 1.258 53.250 52.037 -0.074 0.000 0.623 203 A CB -0.479 18.483 19.000 -0.064 0.000 0.818 203 A HN 0.326 nan 8.150 nan 0.000 0.443 204 I N -0.046 120.513 120.570 -0.018 0.000 2.179 204 I HA -0.240 3.926 4.170 -0.008 0.000 0.242 204 I C 2.950 179.076 176.117 0.015 0.000 1.088 204 I CA 1.555 62.858 61.300 0.006 0.000 1.357 204 I CB -1.600 36.433 38.000 0.056 0.000 1.051 204 I HN 0.371 nan 8.210 nan 0.000 0.409 205 A N 0.375 123.241 122.820 0.077 0.000 1.898 205 A HA -0.242 4.073 4.320 -0.008 0.000 0.216 205 A C 2.368 179.945 177.584 -0.012 0.000 1.181 205 A CA 1.822 53.968 52.037 0.182 0.000 0.620 205 A CB -0.679 18.587 19.000 0.444 0.000 0.819 205 A HN 0.513 nan 8.150 nan 0.000 0.442 206 E N -0.453 119.466 120.200 -0.469 0.000 2.106 206 E HA -0.230 4.115 4.350 -0.008 0.000 0.192 206 E C 1.932 178.232 176.600 -0.499 0.000 0.984 206 E CA 1.464 57.194 56.400 -1.116 0.000 0.806 206 E CB -0.049 28.828 29.700 -1.372 0.000 0.750 206 E HN 0.410 nan 8.360 nan 0.000 0.458 207 K N 0.431 120.672 120.400 -0.264 0.000 2.211 207 K HA -0.089 4.227 4.320 -0.008 0.000 0.203 207 K C 1.976 178.543 176.600 -0.054 0.000 1.050 207 K CA 1.107 57.313 56.287 -0.135 0.000 0.945 207 K CB -0.862 31.589 32.500 -0.082 0.000 0.732 207 K HN 0.251 nan 8.250 nan 0.000 0.451 208 C N 0.892 120.177 119.300 -0.025 0.000 2.413 208 C HA -0.102 4.353 4.460 -0.008 0.000 0.277 208 C C 2.525 177.564 174.990 0.082 0.000 1.228 208 C CA 1.603 60.652 59.018 0.052 0.000 1.731 208 C CB -0.813 26.987 27.740 0.100 0.000 2.042 208 C HN 0.722 nan 8.230 nan 0.000 0.468 209 E N -0.401 119.853 120.200 0.091 0.000 2.077 209 E HA -0.261 4.084 4.350 -0.008 0.000 0.193 209 E C 2.253 178.962 176.600 0.182 0.000 0.989 209 E CA 1.464 57.981 56.400 0.194 0.000 0.800 209 E CB -0.269 29.590 29.700 0.266 0.000 0.746 209 E HN 0.744 nan 8.360 nan 0.000 0.452 210 Q N -0.380 119.445 119.800 0.040 0.000 2.096 210 Q HA -0.144 4.191 4.340 -0.008 0.000 0.204 210 Q C 2.235 178.269 176.000 0.056 0.000 0.982 210 Q CA 2.009 57.829 55.803 0.028 0.000 0.850 210 Q CB -0.076 28.627 28.738 -0.058 0.000 0.901 210 Q HN 0.287 nan 8.270 nan 0.000 0.422 211 T N 1.357 115.957 114.554 0.077 0.000 2.777 211 T HA -0.083 4.262 4.350 -0.008 0.000 0.266 211 T C 1.861 176.649 174.700 0.147 0.000 1.040 211 T CA 0.857 63.051 62.100 0.157 0.000 1.141 211 T CB -0.140 68.832 68.868 0.173 0.000 0.868 211 T HN 0.172 nan 8.240 nan 0.000 0.444 212 L N -0.532 120.738 121.223 0.079 0.000 2.056 212 L HA 0.016 4.351 4.340 -0.008 0.000 0.207 212 L C 2.230 179.010 176.870 -0.151 0.000 1.078 212 L CA 1.252 56.077 54.840 -0.026 0.000 0.749 212 L CB -0.547 41.460 42.059 -0.087 0.000 0.901 212 L HN 0.194 nan 8.230 nan 0.000 0.433 213 F N 0.312 120.212 119.950 -0.084 0.000 2.234 213 F HA -0.161 4.365 4.527 -0.003 0.000 0.299 213 F C 2.614 178.316 175.800 -0.163 0.000 1.087 213 F CA 1.345 59.261 58.000 -0.140 0.000 1.340 213 F CB -0.167 38.728 39.000 -0.175 0.000 1.031 213 F HN -0.043 nan 8.300 nan 0.000 0.500 214 K N -1.022 119.338 120.400 -0.067 0.000 2.076 214 K HA -0.127 4.189 4.320 -0.008 0.000 0.204 214 K C 0.967 177.324 176.600 -0.404 0.000 1.051 214 K CA 1.483 57.573 56.287 -0.330 0.000 0.949 214 K CB -0.054 32.071 32.500 -0.626 0.000 0.726 214 K HN 0.237 nan 8.250 nan 0.000 0.443 215 Y N -1.320 118.984 120.300 0.008 0.000 2.453 215 Y HA 0.304 4.850 4.550 -0.005 0.000 0.247 215 Y C 1.804 177.705 175.900 0.001 0.000 1.124 215 Y CA -0.106 57.999 58.100 0.008 0.000 1.243 215 Y CB 0.219 38.688 38.460 0.014 0.000 1.213 215 Y HN 0.109 nan 8.280 nan 0.000 0.523 216 G N 1.071 109.924 108.800 0.088 0.000 2.491 216 G HA2 -0.281 3.675 3.960 -0.008 0.000 0.218 216 G HA3 -0.281 3.675 3.960 -0.008 0.000 0.218 216 G C 1.662 176.595 174.900 0.055 0.000 1.180 216 G CA 1.186 46.301 45.100 0.026 0.000 0.774 216 G HN 0.299 nan 8.290 nan 0.000 0.562 217 K N -0.057 120.365 120.400 0.035 0.000 2.057 217 K HA 0.105 4.420 4.320 -0.008 0.000 0.206 217 K C 2.548 179.237 176.600 0.149 0.000 1.050 217 K CA 0.751 57.096 56.287 0.096 0.000 0.935 217 K CB -0.315 32.213 32.500 0.047 0.000 0.715 217 K HN 0.258 nan 8.250 nan 0.000 0.439 218 L N 0.586 121.883 121.223 0.124 0.000 2.083 218 L HA -0.192 4.144 4.340 -0.008 0.000 0.209 218 L C 2.573 179.516 176.870 0.121 0.000 1.083 218 L CA 1.096 56.009 54.840 0.121 0.000 0.752 218 L CB -0.604 41.540 42.059 0.141 0.000 0.899 218 L HN 0.226 nan 8.230 nan 0.000 0.433 219 A N -0.911 121.993 122.820 0.140 0.000 1.930 219 A HA -0.254 4.062 4.320 -0.008 0.000 0.217 219 A C 2.176 179.853 177.584 0.154 0.000 1.175 219 A CA 1.169 53.278 52.037 0.119 0.000 0.627 219 A CB -0.726 18.341 19.000 0.112 0.000 0.815 219 A HN 0.439 nan 8.150 nan 0.000 0.443 220 Y N 0.971 121.288 120.300 0.028 0.000 2.200 220 Y HA -0.144 4.401 4.550 -0.008 0.000 0.290 220 Y C 2.224 178.137 175.900 0.021 0.000 1.137 220 Y CA 1.906 60.020 58.100 0.023 0.000 1.163 220 Y CB -0.057 38.414 38.460 0.019 0.000 0.988 220 Y HN 0.331 nan 8.280 nan 0.000 0.518 221 E N -0.453 119.768 120.200 0.034 0.000 2.106 221 E HA -0.137 4.209 4.350 -0.008 0.000 0.192 221 E C 2.375 178.941 176.600 -0.056 0.000 0.984 221 E CA 1.195 57.556 56.400 -0.066 0.000 0.806 221 E CB -0.397 29.308 29.700 0.008 0.000 0.750 221 E HN 0.414 nan 8.360 nan 0.000 0.458 222 S N 0.884 116.581 115.700 -0.005 0.000 2.359 222 S HA -0.136 4.329 4.470 -0.008 0.000 0.224 222 S C 2.135 176.721 174.600 -0.025 0.000 1.035 222 S CA 1.153 59.350 58.200 -0.005 0.000 1.018 222 S CB -0.341 62.869 63.200 0.017 0.000 0.876 222 S HN 0.159 nan 8.310 nan 0.000 0.448 223 V N 1.751 121.648 119.914 -0.029 0.000 2.515 223 V HA -0.132 3.983 4.120 -0.008 0.000 0.250 223 V C 1.973 178.018 176.094 -0.082 0.000 1.058 223 V CA 1.675 63.953 62.300 -0.036 0.000 1.064 223 V CB -0.424 31.398 31.823 -0.001 0.000 0.675 223 V HN 0.398 nan 8.190 nan 0.000 0.461 224 K N 0.317 120.623 120.400 -0.157 0.000 2.097 224 K HA -0.036 4.279 4.320 -0.008 0.000 0.206 224 K C 1.903 178.448 176.600 -0.091 0.000 1.049 224 K CA 1.449 57.635 56.287 -0.168 0.000 0.933 224 K CB -0.311 32.045 32.500 -0.241 0.000 0.717 224 K HN 0.554 nan 8.250 nan 0.000 0.442 225 A N 0.905 123.685 122.820 -0.068 0.000 2.275 225 A HA 0.037 4.353 4.320 -0.008 0.000 0.212 225 A C -0.098 177.470 177.584 -0.027 0.000 1.201 225 A CA 0.015 52.028 52.037 -0.040 0.000 0.843 225 A CB -0.120 18.862 19.000 -0.029 0.000 0.873 225 A HN 0.240 nan 8.150 nan 0.000 0.492 226 K N -0.834 119.549 120.400 -0.028 0.000 3.148 226 K HA -0.146 4.169 4.320 -0.008 0.000 0.267 226 K C -0.258 176.337 176.600 -0.009 0.000 0.996 226 K CA 0.773 57.050 56.287 -0.015 0.000 0.737 226 K CB -2.430 30.063 32.500 -0.011 0.000 1.308 226 K HN 0.795 nan 8.250 nan 0.000 0.470 227 V N -3.688 116.221 119.914 -0.008 0.000 2.914 227 V HA 0.698 4.813 4.120 -0.008 0.000 0.314 227 V C 0.283 176.376 176.094 -0.001 0.000 1.084 227 V CA -1.176 61.122 62.300 -0.004 0.000 0.963 227 V CB 2.419 34.240 31.823 -0.004 0.000 1.025 227 V HN -0.076 nan 8.190 nan 0.000 0.432 228 V N 3.216 123.129 119.914 -0.001 0.000 2.407 228 V HA 0.724 4.839 4.120 -0.008 0.000 0.278 228 V C 0.579 176.670 176.094 -0.005 0.000 1.037 228 V CA 0.542 62.841 62.300 -0.002 0.000 0.900 228 V CB 1.175 32.996 31.823 -0.002 0.000 0.983 228 V HN 1.290 nan 8.190 nan 0.000 0.459 229 T N 2.608 117.157 114.554 -0.009 0.000 2.887 229 T HA 0.514 4.860 4.350 -0.008 0.000 0.292 229 T C -2.357 172.319 174.700 -0.040 0.000 1.087 229 T CA -1.984 60.107 62.100 -0.015 0.000 1.009 229 T CB 2.187 71.053 68.868 -0.004 0.000 1.203 229 T HN 0.260 nan 8.240 nan 0.000 0.518 230 P HA 0.012 nan 4.420 nan 0.000 0.216 230 P C 1.633 178.805 177.300 -0.214 0.000 1.150 230 P CA 1.508 64.539 63.100 -0.114 0.000 0.837 230 P CB -0.294 31.349 31.700 -0.095 0.000 0.786 231 A N -0.594 122.129 122.820 -0.162 0.000 1.902 231 A HA -0.172 4.143 4.320 -0.008 0.000 0.217 231 A C 2.131 179.652 177.584 -0.106 0.000 1.181 231 A CA 1.451 53.379 52.037 -0.182 0.000 0.623 231 A CB -1.623 17.413 19.000 0.060 0.000 0.818 231 A HN 0.169 nan 8.150 nan 0.000 0.443 232 L N -0.167 121.032 121.223 -0.041 0.000 2.093 232 L HA -0.117 4.218 4.340 -0.008 0.000 0.208 232 L C 2.185 179.040 176.870 -0.025 0.000 1.085 232 L CA 2.100 56.936 54.840 -0.007 0.000 0.755 232 L CB -0.529 41.535 42.059 0.008 0.000 0.904 232 L HN 0.371 nan 8.230 nan 0.000 0.435 233 E N 0.036 120.204 120.200 -0.054 0.000 2.077 233 E HA -0.210 4.135 4.350 -0.008 0.000 0.193 233 E C 2.176 178.743 176.600 -0.054 0.000 0.989 233 E CA 1.321 57.696 56.400 -0.041 0.000 0.800 233 E CB -0.399 29.271 29.700 -0.050 0.000 0.746 233 E HN 0.648 nan 8.360 nan 0.000 0.452 234 A N 1.000 123.730 122.820 -0.150 0.000 1.902 234 A HA -0.125 4.190 4.320 -0.008 0.000 0.217 234 A C 2.576 180.140 177.584 -0.033 0.000 1.181 234 A CA 1.390 53.330 52.037 -0.162 0.000 0.623 234 A CB -0.585 18.113 19.000 -0.503 0.000 0.818 234 A HN 0.134 nan 8.150 nan 0.000 0.443 235 V N -0.526 119.384 119.914 -0.006 0.000 2.548 235 V HA -0.153 3.962 4.120 -0.008 0.000 0.249 235 V C 2.509 178.638 176.094 0.059 0.000 1.055 235 V CA 1.573 63.906 62.300 0.054 0.000 1.065 235 V CB -0.310 31.557 31.823 0.074 0.000 0.681 235 V HN 0.359 nan 8.190 nan 0.000 0.462 236 V N -0.052 119.894 119.914 0.053 0.000 2.427 236 V HA -0.255 3.860 4.120 -0.008 0.000 0.248 236 V C 2.450 178.609 176.094 0.109 0.000 1.051 236 V CA 2.215 64.562 62.300 0.079 0.000 1.048 236 V CB -0.437 31.428 31.823 0.071 0.000 0.666 236 V HN 0.639 nan 8.190 nan 0.000 0.456 237 E N 0.199 120.458 120.200 0.097 0.000 2.077 237 E HA -0.219 4.126 4.350 -0.008 0.000 0.193 237 E C 2.283 178.901 176.600 0.030 0.000 0.989 237 E CA 1.332 57.786 56.400 0.090 0.000 0.800 237 E CB -0.157 29.580 29.700 0.062 0.000 0.746 237 E HN 0.558 nan 8.360 nan 0.000 0.452 238 A N 1.370 124.217 122.820 0.044 0.000 1.908 238 A HA -0.210 4.105 4.320 -0.008 0.000 0.218 238 A C 1.868 179.490 177.584 0.064 0.000 1.181 238 A CA 1.734 53.801 52.037 0.051 0.000 0.627 238 A CB -0.593 18.449 19.000 0.071 0.000 0.818 238 A HN 0.249 nan 8.150 nan 0.000 0.445 239 N N -0.825 117.920 118.700 0.075 0.000 2.396 239 N HA -0.039 4.696 4.740 -0.008 0.000 0.180 239 N C 1.364 176.931 175.510 0.096 0.000 1.028 239 N CA 1.741 54.843 53.050 0.088 0.000 0.893 239 N CB -0.174 38.365 38.487 0.086 0.000 0.967 239 N HN 0.587 nan 8.380 nan 0.000 0.440 240 T N -0.461 114.146 114.554 0.089 0.000 3.205 240 T HA 0.137 4.483 4.350 -0.008 0.000 0.238 240 T C 1.654 176.355 174.700 0.003 0.000 0.974 240 T CA -0.142 62.020 62.100 0.104 0.000 1.246 240 T CB -0.215 68.785 68.868 0.220 0.000 1.007 240 T HN -0.023 nan 8.240 nan 0.000 0.414 241 L N 1.234 122.344 121.223 -0.189 0.000 2.102 241 L HA 0.338 4.673 4.340 -0.008 0.000 0.202 241 L C 2.076 178.849 176.870 -0.162 0.000 1.076 241 L CA 1.476 56.079 54.840 -0.394 0.000 0.761 241 L CB -0.711 40.798 42.059 -0.916 0.000 0.921 241 L HN 0.201 nan 8.230 nan 0.000 0.444 242 L N -1.407 119.765 121.223 -0.085 0.000 2.056 242 L HA -0.122 4.213 4.340 -0.008 0.000 0.207 242 L C 2.647 179.551 176.870 0.055 0.000 1.078 242 L CA 1.382 56.217 54.840 -0.008 0.000 0.749 242 L CB -0.954 41.114 42.059 0.015 0.000 0.901 242 L HN 0.293 nan 8.230 nan 0.000 0.433 243 S N 0.106 115.858 115.700 0.088 0.000 2.383 243 S HA -0.090 4.375 4.470 -0.008 0.000 0.227 243 S C 1.989 176.738 174.600 0.248 0.000 1.026 243 S CA 1.220 59.520 58.200 0.166 0.000 0.981 243 S CB -0.350 62.946 63.200 0.160 0.000 0.818 243 S HN 0.509 nan 8.310 nan 0.000 0.472 244 G N 1.455 110.359 108.800 0.173 0.000 2.421 244 G HA2 -0.082 3.874 3.960 -0.008 0.000 0.216 244 G HA3 -0.082 3.874 3.960 -0.008 0.000 0.216 244 G C 1.392 176.228 174.900 -0.106 0.000 1.171 244 G CA 0.771 45.977 45.100 0.177 0.000 0.775 244 G HN 0.504 nan 8.290 nan 0.000 0.543 245 L N 0.695 121.859 121.223 -0.099 0.000 2.109 245 L HA 0.080 4.415 4.340 -0.008 0.000 0.207 245 L C 3.158 179.958 176.870 -0.116 0.000 1.086 245 L CA 0.810 55.551 54.840 -0.164 0.000 0.760 245 L CB -0.573 41.466 42.059 -0.034 0.000 0.910 245 L HN 0.334 nan 8.230 nan 0.000 0.437 246 G N 0.689 109.495 108.800 0.009 0.000 2.418 246 G HA2 -0.322 3.634 3.960 -0.008 0.000 0.217 246 G HA3 -0.322 3.634 3.960 -0.008 0.000 0.217 246 G C 1.420 176.358 174.900 0.065 0.000 1.158 246 G CA 0.945 46.097 45.100 0.086 0.000 0.771 246 G HN 0.471 nan 8.290 nan 0.000 0.545 247 F N 0.828 120.775 119.950 -0.005 0.000 2.335 247 F HA 0.298 4.820 4.527 -0.009 0.000 0.296 247 F C 2.094 177.835 175.800 -0.099 0.000 1.091 247 F CA 1.234 59.196 58.000 -0.063 0.000 1.399 247 F CB -0.255 38.668 39.000 -0.129 0.000 1.067 247 F HN 0.267 nan 8.300 nan 0.000 0.520 248 E N 0.423 119.807 120.200 -1.360 0.000 2.051 248 E HA -0.091 4.254 4.350 -0.008 0.000 0.189 248 E C 1.584 177.926 176.600 -0.429 0.000 0.979 248 E CA 1.273 57.019 56.400 -1.091 0.000 0.803 248 E CB -0.117 28.925 29.700 -1.096 0.000 0.761 248 E HN 0.400 nan 8.360 nan 0.000 0.451 249 S N -0.984 114.520 115.700 -0.328 0.000 2.556 249 S HA 0.172 4.637 4.470 -0.008 0.000 0.216 249 S C 1.076 175.667 174.600 -0.014 0.000 0.970 249 S CA 0.251 58.363 58.200 -0.147 0.000 0.912 249 S CB 1.235 64.325 63.200 -0.182 0.000 0.790 249 S HN 0.397 nan 8.310 nan 0.000 0.504 250 G N 0.776 109.566 108.800 -0.017 0.000 2.724 250 G HA2 0.528 4.483 3.960 -0.008 0.000 0.205 250 G HA3 0.528 4.483 3.960 -0.008 0.000 0.205 250 G C 0.527 175.451 174.900 0.040 0.000 1.112 250 G CA 0.204 45.341 45.100 0.061 0.000 0.793 250 G HN 0.760 nan 8.290 nan 0.000 0.526 251 G N -0.768 108.041 108.800 0.016 0.000 2.592 251 G HA2 0.082 4.037 3.960 -0.008 0.000 0.685 251 G HA3 0.082 4.037 3.960 -0.008 0.000 0.685 251 G C -0.965 173.961 174.900 0.045 0.000 1.278 251 G CA -0.813 44.297 45.100 0.018 0.000 0.822 251 G HN 0.404 nan 8.290 nan 0.000 0.652 252 L N 0.817 122.057 121.223 0.028 0.000 2.334 252 L HA 0.883 5.218 4.340 -0.008 0.000 0.270 252 L C 1.020 177.920 176.870 0.050 0.000 1.018 252 L CA -0.103 54.755 54.840 0.029 0.000 0.811 252 L CB 1.595 43.633 42.059 -0.036 0.000 1.271 252 L HN 1.259 nan 8.230 nan 0.000 0.443 253 A N 0.956 123.826 122.820 0.083 0.000 3.069 253 A HA 0.706 5.022 4.320 -0.008 0.000 0.173 253 A C 0.929 178.573 177.584 0.099 0.000 0.939 253 A CA 0.623 52.732 52.037 0.119 0.000 1.472 253 A CB -0.445 18.659 19.000 0.173 0.000 2.157 253 A HN 0.633 nan 8.150 nan 0.000 0.821 254 A N -0.752 122.133 122.820 0.108 0.000 1.930 254 A HA 0.393 4.708 4.320 -0.008 0.000 0.215 254 A C 2.338 179.860 177.584 -0.103 0.000 1.176 254 A CA 2.144 54.133 52.037 -0.081 0.000 0.632 254 A CB -1.204 17.609 19.000 -0.312 0.000 0.819 254 A HN 1.663 nan 8.150 nan 0.000 0.445 255 A N -0.403 122.385 122.820 -0.054 0.000 1.883 255 A HA -0.232 4.083 4.320 -0.008 0.000 0.217 255 A C 1.980 179.479 177.584 -0.141 0.000 1.186 255 A CA 2.130 54.103 52.037 -0.107 0.000 0.624 255 A CB -0.920 18.037 19.000 -0.071 0.000 0.822 255 A HN 0.641 nan 8.150 nan 0.000 0.444 256 H N -0.851 118.168 119.070 -0.084 0.000 2.462 256 H HA 0.251 4.802 4.556 -0.008 0.000 0.292 256 H C 2.328 177.607 175.328 -0.082 0.000 1.049 256 H CA 0.994 56.998 56.048 -0.074 0.000 1.334 256 H CB -0.099 29.625 29.762 -0.063 0.000 1.404 256 H HN 0.521 nan 8.280 nan 0.000 0.544 257 A N 0.429 123.234 122.820 -0.025 0.000 1.902 257 A HA -0.135 4.180 4.320 -0.008 0.000 0.217 257 A C 2.093 179.540 177.584 -0.229 0.000 1.181 257 A CA 1.450 53.407 52.037 -0.133 0.000 0.623 257 A CB -0.509 18.409 19.000 -0.137 0.000 0.818 257 A HN 0.261 nan 8.150 nan 0.000 0.443 258 I N -0.535 119.873 120.570 -0.269 0.000 2.252 258 I HA -0.224 3.941 4.170 -0.008 0.000 0.245 258 I C 2.422 178.168 176.117 -0.619 0.000 1.102 258 I CA 1.675 62.700 61.300 -0.460 0.000 1.385 258 I CB -0.614 37.136 38.000 -0.416 0.000 1.064 258 I HN 0.602 nan 8.210 nan 0.000 0.414 259 H N 1.095 119.918 119.070 -0.411 0.000 2.319 259 H HA -0.181 4.370 4.556 -0.008 0.000 0.299 259 H C 1.758 176.995 175.328 -0.152 0.000 1.092 259 H CA 2.051 57.976 56.048 -0.206 0.000 1.302 259 H CB -0.089 29.543 29.762 -0.217 0.000 1.373 259 H HN 0.286 nan 8.280 nan 0.000 0.497 260 N N 0.430 119.037 118.700 -0.156 0.000 2.166 260 N HA -0.092 4.644 4.740 -0.008 0.000 0.186 260 N C 2.258 177.636 175.510 -0.220 0.000 1.019 260 N CA 1.143 54.025 53.050 -0.280 0.000 0.856 260 N CB -1.015 37.067 38.487 -0.676 0.000 0.993 260 N HN 0.524 nan 8.380 nan 0.000 0.426 261 G N -0.097 108.530 108.800 -0.288 0.000 2.462 261 G HA2 -0.205 3.750 3.960 -0.008 0.000 0.220 261 G HA3 -0.205 3.750 3.960 -0.008 0.000 0.220 261 G C 1.022 175.834 174.900 -0.147 0.000 1.121 261 G CA 0.227 45.185 45.100 -0.235 0.000 0.758 261 G HN 0.190 nan 8.290 nan 0.000 0.559 262 F N 1.917 121.807 119.950 -0.100 0.000 2.333 262 F HA -0.047 4.475 4.527 -0.008 0.000 0.300 262 F C 3.012 178.867 175.800 0.092 0.000 1.083 262 F CA 1.239 59.198 58.000 -0.069 0.000 1.395 262 F CB -0.958 37.950 39.000 -0.154 0.000 1.056 262 F HN 0.209 nan 8.300 nan 0.000 0.529 263 T N -2.677 111.999 114.554 0.205 0.000 3.098 263 T HA 0.013 4.358 4.350 -0.008 0.000 0.266 263 T C 1.952 176.701 174.700 0.080 0.000 1.145 263 T CA 0.746 62.903 62.100 0.094 0.000 1.092 263 T CB -0.499 68.371 68.868 0.004 0.000 0.908 263 T HN 0.193 nan 8.240 nan 0.000 0.526 264 A N 0.638 123.517 122.820 0.099 0.000 2.167 264 A HA 0.468 4.783 4.320 -0.008 0.000 0.214 264 A C 0.978 178.611 177.584 0.082 0.000 1.151 264 A CA 0.143 52.219 52.037 0.065 0.000 0.735 264 A CB -0.278 18.747 19.000 0.042 0.000 0.802 264 A HN 0.591 nan 8.150 nan 0.000 0.467 265 L N -0.444 120.869 121.223 0.151 0.000 2.334 265 L HA 0.476 4.811 4.340 -0.008 0.000 0.272 265 L C -0.151 176.834 176.870 0.191 0.000 1.020 265 L CA -0.603 54.312 54.840 0.126 0.000 0.812 265 L CB 1.697 43.799 42.059 0.073 0.000 1.264 265 L HN 0.198 nan 8.230 nan 0.000 0.439 266 E N -0.000 120.256 120.200 0.094 0.000 2.221 266 E HA 0.739 5.085 4.350 -0.008 0.000 0.268 266 E C -0.320 176.302 176.600 0.037 0.000 0.933 266 E CA -0.375 56.083 56.400 0.097 0.000 0.809 266 E CB 2.318 32.040 29.700 0.036 0.000 1.190 266 E HN 0.776 nan 8.360 nan 0.000 0.406 267 G N 1.216 110.032 108.800 0.027 0.000 2.357 267 G HA2 -0.127 3.828 3.960 -0.008 0.000 0.289 267 G HA3 -0.127 3.828 3.960 -0.008 0.000 0.289 267 G C -0.098 174.715 174.900 -0.145 0.000 1.302 267 G CA -0.734 44.327 45.100 -0.063 0.000 0.936 267 G HN 0.424 nan 8.290 nan 0.000 0.513 268 E N -0.460 119.663 120.200 -0.127 0.000 2.409 268 E HA -0.037 4.309 4.350 -0.008 0.000 0.198 268 E C 2.285 178.758 176.600 -0.213 0.000 1.024 268 E CA 0.719 57.065 56.400 -0.091 0.000 0.861 268 E CB 0.096 29.805 29.700 0.015 0.000 0.788 268 E HN 0.513 nan 8.360 nan 0.000 0.521 269 I N 0.920 121.277 120.570 -0.355 0.000 2.454 269 I HA -0.244 3.921 4.170 -0.008 0.000 0.254 269 I C 1.477 177.269 176.117 -0.541 0.000 1.156 269 I CA 1.211 62.206 61.300 -0.508 0.000 1.433 269 I CB 0.020 37.588 38.000 -0.721 0.000 1.082 269 I HN 0.064 nan 8.210 nan 0.000 0.432 270 H N -0.192 118.705 119.070 -0.290 0.000 2.553 270 H HA 0.036 4.587 4.556 -0.008 0.000 0.269 270 H C 1.127 176.286 175.328 -0.281 0.000 1.011 270 H CA 0.528 56.414 56.048 -0.269 0.000 1.150 270 H CB -0.167 29.452 29.762 -0.238 0.000 1.339 270 H HN 0.530 nan 8.280 nan 0.000 0.604 271 H N -0.244 118.827 119.070 0.002 0.000 2.553 271 H HA 0.151 4.702 4.556 -0.008 0.000 0.265 271 H C 1.044 176.365 175.328 -0.012 0.000 0.964 271 H CA -0.032 56.019 56.048 0.005 0.000 1.156 271 H CB 0.805 30.558 29.762 -0.015 0.000 1.411 271 H HN 0.201 nan 8.280 nan 0.000 0.558 272 L N 1.493 122.728 121.223 0.021 0.000 2.472 272 L HA 0.089 4.425 4.340 -0.008 0.000 0.260 272 L C 1.217 178.115 176.870 0.047 0.000 1.209 272 L CA -0.251 54.586 54.840 -0.004 0.000 0.817 272 L CB 0.616 42.612 42.059 -0.104 0.000 1.106 272 L HN 0.145 nan 8.230 nan 0.000 0.479 273 T N -3.710 110.876 114.554 0.054 0.000 2.816 273 T HA 0.064 4.409 4.350 -0.008 0.000 0.282 273 T C 0.941 175.727 174.700 0.143 0.000 0.993 273 T CA -0.285 61.879 62.100 0.106 0.000 0.994 273 T CB 0.913 69.836 68.868 0.092 0.000 1.025 273 T HN 0.673 nan 8.240 nan 0.000 0.529 274 H N 1.013 120.148 119.070 0.109 0.000 2.319 274 H HA -0.006 4.546 4.556 -0.008 0.000 0.299 274 H C 2.296 177.657 175.328 0.055 0.000 1.092 274 H CA 2.581 58.716 56.048 0.144 0.000 1.302 274 H CB -0.913 28.886 29.762 0.062 0.000 1.373 274 H HN 0.777 nan 8.280 nan 0.000 0.497 275 G N -0.126 108.669 108.800 -0.009 0.000 2.418 275 G HA2 -0.266 3.689 3.960 -0.008 0.000 0.217 275 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.217 275 G C 1.627 176.458 174.900 -0.115 0.000 1.158 275 G CA 0.861 45.902 45.100 -0.098 0.000 0.771 275 G HN 0.551 nan 8.290 nan 0.000 0.545 276 E N 0.261 120.424 120.200 -0.062 0.000 2.077 276 E HA -0.096 4.249 4.350 -0.008 0.000 0.193 276 E C 2.544 179.087 176.600 -0.096 0.000 0.989 276 E CA 1.030 57.379 56.400 -0.085 0.000 0.800 276 E CB -0.050 29.613 29.700 -0.062 0.000 0.746 276 E HN 0.372 nan 8.360 nan 0.000 0.452 277 K N 0.210 120.577 120.400 -0.055 0.000 2.097 277 K HA -0.092 4.223 4.320 -0.008 0.000 0.205 277 K C 2.066 178.697 176.600 0.052 0.000 1.050 277 K CA 0.892 57.200 56.287 0.036 0.000 0.938 277 K CB 0.019 32.624 32.500 0.176 0.000 0.718 277 K HN -0.028 nan 8.250 nan 0.000 0.442 278 V N 1.251 121.066 119.914 -0.165 0.000 2.515 278 V HA -0.225 3.890 4.120 -0.008 0.000 0.250 278 V C 2.239 178.206 176.094 -0.211 0.000 1.058 278 V CA 1.831 63.948 62.300 -0.305 0.000 1.064 278 V CB -0.528 30.953 31.823 -0.570 0.000 0.675 278 V HN 0.348 nan 8.190 nan 0.000 0.461 279 A N -0.298 122.384 122.820 -0.229 0.000 1.883 279 A HA -0.259 4.056 4.320 -0.008 0.000 0.217 279 A C 2.104 179.457 177.584 -0.385 0.000 1.186 279 A CA 2.113 53.881 52.037 -0.449 0.000 0.624 279 A CB -0.716 17.887 19.000 -0.662 0.000 0.822 279 A HN 0.520 nan 8.150 nan 0.000 0.444 280 F N 1.043 120.819 119.950 -0.290 0.000 2.186 280 F HA 0.046 4.569 4.527 -0.007 0.000 0.299 280 F C 2.311 178.043 175.800 -0.114 0.000 1.090 280 F CA 1.288 59.184 58.000 -0.174 0.000 1.307 280 F CB -0.588 38.364 39.000 -0.079 0.000 1.019 280 F HN 0.207 nan 8.300 nan 0.000 0.489 281 G N -0.981 107.790 108.800 -0.048 0.000 2.432 281 G HA2 -0.236 3.719 3.960 -0.008 0.000 0.219 281 G HA3 -0.236 3.719 3.960 -0.008 0.000 0.219 281 G C 1.636 176.390 174.900 -0.245 0.000 1.135 281 G CA 1.383 46.385 45.100 -0.162 0.000 0.767 281 G HN 0.379 nan 8.290 nan 0.000 0.550 282 T N 1.314 115.741 114.554 -0.211 0.000 2.777 282 T HA 0.007 4.352 4.350 -0.008 0.000 0.266 282 T C 2.406 176.977 174.700 -0.214 0.000 1.040 282 T CA 0.696 62.697 62.100 -0.164 0.000 1.141 282 T CB -0.166 68.675 68.868 -0.045 0.000 0.868 282 T HN 0.160 nan 8.240 nan 0.000 0.444 283 L N 0.820 121.884 121.223 -0.264 0.000 2.131 283 L HA -0.078 4.258 4.340 -0.008 0.000 0.210 283 L C 2.605 179.275 176.870 -0.334 0.000 1.092 283 L CA 0.800 55.479 54.840 -0.268 0.000 0.759 283 L CB -0.673 41.185 42.059 -0.335 0.000 0.903 283 L HN 0.163 nan 8.230 nan 0.000 0.435 284 V N -0.378 119.255 119.914 -0.469 0.000 2.358 284 V HA -0.315 3.801 4.120 -0.008 0.000 0.246 284 V C 2.444 178.368 176.094 -0.284 0.000 1.047 284 V CA 1.902 63.963 62.300 -0.398 0.000 1.035 284 V CB -0.500 31.077 31.823 -0.410 0.000 0.658 284 V HN 0.512 nan 8.190 nan 0.000 0.452 285 Q N -0.151 119.493 119.800 -0.260 0.000 2.084 285 Q HA -0.190 4.146 4.340 -0.008 0.000 0.202 285 Q C 2.175 178.120 176.000 -0.092 0.000 0.978 285 Q CA 1.791 57.465 55.803 -0.215 0.000 0.844 285 Q CB -0.201 28.462 28.738 -0.124 0.000 0.898 285 Q HN 0.624 nan 8.270 nan 0.000 0.426 286 L N -0.003 121.163 121.223 -0.096 0.000 2.141 286 L HA -0.111 4.224 4.340 -0.008 0.000 0.209 286 L C 2.439 179.390 176.870 0.135 0.000 1.094 286 L CA 0.851 55.697 54.840 0.010 0.000 0.763 286 L CB -0.492 41.465 42.059 -0.170 0.000 0.908 286 L HN 0.290 nan 8.230 nan 0.000 0.437 287 A N -0.410 122.436 122.820 0.044 0.000 2.066 287 A HA -0.024 4.291 4.320 -0.008 0.000 0.218 287 A C 2.134 179.749 177.584 0.052 0.000 1.157 287 A CA 0.910 53.017 52.037 0.116 0.000 0.670 287 A CB -0.376 18.601 19.000 -0.038 0.000 0.804 287 A HN 0.391 nan 8.150 nan 0.000 0.453 288 L N -0.713 120.484 121.223 -0.042 0.000 2.558 288 L HA 0.096 4.432 4.340 -0.008 0.000 0.225 288 L C 0.762 177.680 176.870 0.079 0.000 1.128 288 L CA 0.160 54.949 54.840 -0.085 0.000 0.868 288 L CB -0.031 41.781 42.059 -0.411 0.000 1.006 288 L HN 0.414 nan 8.230 nan 0.000 0.454 289 E N -0.258 120.020 120.200 0.130 0.000 2.284 289 E HA 0.225 4.570 4.350 -0.008 0.000 0.255 289 E C -0.442 176.122 176.600 -0.061 0.000 1.052 289 E CA -0.663 55.790 56.400 0.088 0.000 0.904 289 E CB 0.875 30.637 29.700 0.104 0.000 1.217 289 E HN 0.068 nan 8.360 nan 0.000 0.438 290 E N 1.554 121.598 120.200 -0.260 0.000 1.986 290 E HA 0.184 4.529 4.350 -0.008 0.000 0.264 290 E C -0.841 175.512 176.600 -0.413 0.000 1.023 290 E CA -0.118 56.145 56.400 -0.228 0.000 0.834 290 E CB 0.306 29.918 29.700 -0.148 0.000 1.111 290 E HN 0.266 nan 8.360 nan 0.000 0.417 291 H N 0.097 119.180 119.070 0.022 0.000 2.797 291 H HA 0.243 4.793 4.556 -0.010 0.000 0.372 291 H C 0.260 175.584 175.328 -0.006 0.000 1.168 291 H CA -0.746 55.311 56.048 0.015 0.000 1.163 291 H CB 1.976 31.752 29.762 0.024 0.000 1.778 291 H HN 0.432 nan 8.280 nan 0.000 0.551 292 S N 0.127 115.902 115.700 0.126 0.000 2.645 292 S HA 0.013 4.478 4.470 -0.008 0.000 0.266 292 S C 1.326 175.940 174.600 0.022 0.000 1.258 292 S CA -0.533 57.695 58.200 0.046 0.000 0.990 292 S CB 1.726 64.949 63.200 0.038 0.000 0.967 292 S HN 0.791 nan 8.310 nan 0.000 0.556 293 Q N 0.075 119.859 119.800 -0.026 0.000 2.096 293 Q HA -0.234 4.101 4.340 -0.008 0.000 0.204 293 Q C 1.910 177.918 176.000 0.012 0.000 0.982 293 Q CA 1.876 57.649 55.803 -0.049 0.000 0.850 293 Q CB -0.292 28.417 28.738 -0.048 0.000 0.901 293 Q HN 0.813 nan 8.270 nan 0.000 0.422 294 Q N 0.559 120.375 119.800 0.027 0.000 2.124 294 Q HA -0.168 4.168 4.340 -0.008 0.000 0.202 294 Q C 1.695 177.711 176.000 0.026 0.000 0.977 294 Q CA 1.842 57.666 55.803 0.036 0.000 0.850 294 Q CB -0.020 28.732 28.738 0.024 0.000 0.901 294 Q HN 0.491 nan 8.270 nan 0.000 0.429 295 E N -0.036 120.188 120.200 0.040 0.000 2.072 295 E HA -0.130 4.215 4.350 -0.008 0.000 0.191 295 E C 1.943 178.598 176.600 0.093 0.000 0.985 295 E CA 0.931 57.360 56.400 0.049 0.000 0.801 295 E CB -0.150 29.611 29.700 0.101 0.000 0.750 295 E HN 0.358 nan 8.360 nan 0.000 0.452 296 I N 1.385 121.997 120.570 0.070 0.000 2.226 296 I HA -0.251 3.914 4.170 -0.008 0.000 0.245 296 I C 2.156 178.329 176.117 0.093 0.000 1.100 296 I CA 1.237 62.589 61.300 0.086 0.000 1.374 296 I CB -0.285 37.741 38.000 0.043 0.000 1.057 296 I HN 0.092 nan 8.210 nan 0.000 0.413 297 E N 0.445 120.663 120.200 0.031 0.000 2.265 297 E HA -0.244 4.101 4.350 -0.008 0.000 0.196 297 E C 2.192 178.724 176.600 -0.114 0.000 0.996 297 E CA 0.553 56.912 56.400 -0.068 0.000 0.832 297 E CB -0.149 29.602 29.700 0.085 0.000 0.756 297 E HN 0.386 nan 8.360 nan 0.000 0.491 298 R N 0.213 120.678 120.500 -0.058 0.000 2.096 298 R HA -0.179 4.156 4.340 -0.008 0.000 0.235 298 R C 1.577 177.784 176.300 -0.155 0.000 1.127 298 R CA 1.354 57.369 56.100 -0.142 0.000 0.968 298 R CB -0.096 30.039 30.300 -0.276 0.000 0.861 298 R HN 0.202 nan 8.270 nan 0.000 0.440 299 Y N 0.380 120.623 120.300 -0.094 0.000 2.206 299 Y HA -0.029 4.517 4.550 -0.007 0.000 0.292 299 Y C 2.184 177.816 175.900 -0.446 0.000 1.123 299 Y CA 1.157 59.105 58.100 -0.253 0.000 1.142 299 Y CB -0.114 38.220 38.460 -0.210 0.000 1.006 299 Y HN -0.030 nan 8.280 nan 0.000 0.518 300 I N 0.156 120.673 120.570 -0.088 0.000 2.208 300 I HA -0.335 3.830 4.170 -0.008 0.000 0.245 300 I C 2.503 178.464 176.117 -0.260 0.000 1.097 300 I CA 1.781 63.012 61.300 -0.116 0.000 1.363 300 I CB -0.360 37.447 38.000 -0.322 0.000 1.051 300 I HN 0.317 nan 8.210 nan 0.000 0.413 301 E N 1.019 120.990 120.200 -0.382 0.000 2.058 301 E HA -0.290 4.056 4.350 -0.008 0.000 0.194 301 E C 2.235 178.755 176.600 -0.133 0.000 0.997 301 E CA 1.506 57.770 56.400 -0.227 0.000 0.801 301 E CB -0.062 29.564 29.700 -0.123 0.000 0.746 301 E HN 0.321 nan 8.360 nan 0.000 0.450 302 L N 0.277 121.378 121.223 -0.202 0.000 2.046 302 L HA -0.172 4.163 4.340 -0.008 0.000 0.208 302 L C 2.014 178.771 176.870 -0.188 0.000 1.077 302 L CA 1.659 56.346 54.840 -0.255 0.000 0.747 302 L CB -0.729 41.045 42.059 -0.475 0.000 0.896 302 L HN 0.193 nan 8.230 nan 0.000 0.432 303 Y N -0.293 119.947 120.300 -0.098 0.000 2.181 303 Y HA -0.211 4.336 4.550 -0.006 0.000 0.288 303 Y C 2.495 178.349 175.900 -0.076 0.000 1.146 303 Y CA 1.447 59.495 58.100 -0.086 0.000 1.164 303 Y CB -0.879 37.558 38.460 -0.040 0.000 0.982 303 Y HN 0.139 nan 8.280 nan 0.000 0.515 304 L N -1.723 119.567 121.223 0.112 0.000 2.083 304 L HA -0.263 4.073 4.340 -0.008 0.000 0.209 304 L C 2.213 179.109 176.870 0.043 0.000 1.083 304 L CA 1.065 55.955 54.840 0.084 0.000 0.752 304 L CB -0.690 41.437 42.059 0.113 0.000 0.899 304 L HN 0.266 nan 8.230 nan 0.000 0.433 305 C N -0.293 119.010 119.300 0.005 0.000 2.472 305 C HA -0.018 4.437 4.460 -0.008 0.000 0.278 305 C C 2.160 177.110 174.990 -0.068 0.000 1.447 305 C CA 0.325 59.341 59.018 -0.002 0.000 1.773 305 C CB -0.872 26.855 27.740 -0.022 0.000 1.793 305 C HN 0.426 nan 8.230 nan 0.000 0.544 306 L N 0.009 121.131 121.223 -0.167 0.000 2.728 306 L HA 0.181 4.516 4.340 -0.008 0.000 0.238 306 L C 0.033 176.739 176.870 -0.274 0.000 1.143 306 L CA 0.200 54.757 54.840 -0.472 0.000 0.937 306 L CB -0.260 41.526 42.059 -0.454 0.000 1.225 306 L HN 0.224 nan 8.230 nan 0.000 0.507 307 D N 0.981 121.347 120.400 -0.056 0.000 2.800 307 D HA -0.167 4.469 4.640 -0.008 0.000 0.232 307 D C -0.017 176.284 176.300 0.001 0.000 1.137 307 D CA 0.831 54.844 54.000 0.021 0.000 0.718 307 D CB -1.105 39.749 40.800 0.091 0.000 1.084 307 D HN 0.287 nan 8.370 nan 0.000 0.432 308 L N 0.482 121.701 121.223 -0.007 0.000 2.375 308 L HA 0.447 4.782 4.340 -0.008 0.000 0.268 308 L C -1.601 175.248 176.870 -0.035 0.000 1.058 308 L CA -1.660 53.160 54.840 -0.033 0.000 0.803 308 L CB 0.891 42.926 42.059 -0.040 0.000 1.212 308 L HN -0.217 nan 8.230 nan 0.000 0.451 309 P HA 0.047 nan 4.420 nan 0.000 0.276 309 P C -0.014 177.268 177.300 -0.030 0.000 1.230 309 P CA -0.102 62.962 63.100 -0.059 0.000 0.776 309 P CB 1.528 33.168 31.700 -0.101 0.000 0.888 310 V N -0.258 119.691 119.914 0.060 0.000 3.451 310 V HA 0.226 4.341 4.120 -0.008 0.000 0.288 310 V C 0.544 176.805 176.094 0.279 0.000 1.502 310 V CA 0.510 62.904 62.300 0.157 0.000 1.026 310 V CB -0.168 31.744 31.823 0.149 0.000 0.840 310 V HN 0.641 nan 8.190 nan 0.000 0.437 311 T N -2.918 111.724 114.554 0.148 0.000 2.907 311 T HA 0.638 4.984 4.350 -0.008 0.000 0.290 311 T C 0.734 175.323 174.700 -0.186 0.000 1.066 311 T CA -0.447 61.716 62.100 0.105 0.000 1.012 311 T CB 2.281 71.189 68.868 0.067 0.000 1.184 311 T HN -0.016 nan 8.240 nan 0.000 0.522 312 L N 0.271 121.359 121.223 -0.225 0.000 2.083 312 L HA -0.032 4.303 4.340 -0.008 0.000 0.209 312 L C 2.973 179.672 176.870 -0.284 0.000 1.083 312 L CA 1.840 56.434 54.840 -0.411 0.000 0.752 312 L CB -0.471 41.440 42.059 -0.246 0.000 0.899 312 L HN 0.934 nan 8.230 nan 0.000 0.433 313 E N 0.265 120.376 120.200 -0.149 0.000 2.118 313 E HA -0.267 4.079 4.350 -0.008 0.000 0.195 313 E C 1.544 178.065 176.600 -0.132 0.000 0.992 313 E CA 1.606 57.940 56.400 -0.110 0.000 0.804 313 E CB 0.076 29.747 29.700 -0.047 0.000 0.741 313 E HN 0.422 nan 8.360 nan 0.000 0.458 314 D N 0.630 120.950 120.400 -0.133 0.000 2.178 314 D HA -0.137 4.498 4.640 -0.008 0.000 0.201 314 D C 1.791 177.972 176.300 -0.197 0.000 0.980 314 D CA 1.246 55.172 54.000 -0.124 0.000 0.842 314 D CB -0.183 40.567 40.800 -0.084 0.000 0.948 314 D HN 0.532 nan 8.370 nan 0.000 0.472 315 I N -2.442 117.936 120.570 -0.319 0.000 3.812 315 I HA 0.157 4.322 4.170 -0.008 0.000 0.319 315 I C -0.285 175.594 176.117 -0.397 0.000 1.353 315 I CA -0.287 60.763 61.300 -0.418 0.000 1.170 315 I CB 0.082 37.683 38.000 -0.666 0.000 1.057 315 I HN -0.337 nan 8.210 nan 0.000 0.411 316 K N 1.084 121.321 120.400 -0.272 0.000 3.230 316 K HA -0.134 4.182 4.320 -0.008 0.000 0.285 316 K C 0.016 176.481 176.600 -0.225 0.000 1.196 316 K CA 0.704 56.861 56.287 -0.216 0.000 0.838 316 K CB -2.305 30.072 32.500 -0.205 0.000 1.262 316 K HN 0.596 nan 8.250 nan 0.000 0.492 317 L N -0.097 120.977 121.223 -0.249 0.000 3.218 317 L HA 0.175 4.510 4.340 -0.008 0.000 0.279 317 L C 0.794 177.583 176.870 -0.136 0.000 1.287 317 L CA -0.669 54.045 54.840 -0.210 0.000 1.024 317 L CB 0.464 42.353 42.059 -0.283 0.000 1.409 317 L HN -0.046 nan 8.230 nan 0.000 0.580 318 K N 1.702 122.039 120.400 -0.106 0.000 2.550 318 K HA -0.113 4.202 4.320 -0.008 0.000 0.280 318 K C 0.207 176.795 176.600 -0.020 0.000 0.987 318 K CA 0.792 57.047 56.287 -0.055 0.000 1.048 318 K CB 0.358 32.831 32.500 -0.045 0.000 0.879 318 K HN 0.260 nan 8.250 nan 0.000 0.491 319 D N -0.015 120.395 120.400 0.015 0.000 2.792 319 D HA -0.232 4.403 4.640 -0.008 0.000 0.231 319 D C -0.083 176.249 176.300 0.054 0.000 1.160 319 D CA 1.285 55.309 54.000 0.040 0.000 0.697 319 D CB -1.267 39.544 40.800 0.018 0.000 1.070 319 D HN 0.644 nan 8.370 nan 0.000 0.426 320 A N 0.456 123.313 122.820 0.061 0.000 2.507 320 A HA 0.394 4.709 4.320 -0.008 0.000 0.235 320 A C 1.078 178.752 177.584 0.150 0.000 1.070 320 A CA 0.473 52.548 52.037 0.063 0.000 0.768 320 A CB 0.463 19.468 19.000 0.009 0.000 1.011 320 A HN 0.389 nan 8.150 nan 0.000 0.502 321 S N 0.721 116.490 115.700 0.115 0.000 2.632 321 S HA 0.382 4.847 4.470 -0.008 0.000 0.271 321 S C 0.976 175.703 174.600 0.212 0.000 1.260 321 S CA -0.134 58.140 58.200 0.124 0.000 1.010 321 S CB 1.167 64.404 63.200 0.062 0.000 0.965 321 S HN 0.811 nan 8.310 nan 0.000 0.534 322 R N 1.424 122.025 120.500 0.168 0.000 2.105 322 R HA -0.186 4.149 4.340 -0.008 0.000 0.239 322 R C 2.200 178.593 176.300 0.155 0.000 1.135 322 R CA 2.386 58.613 56.100 0.211 0.000 0.967 322 R CB -0.926 29.405 30.300 0.052 0.000 0.861 322 R HN 0.961 nan 8.270 nan 0.000 0.442 323 E N -0.559 119.694 120.200 0.090 0.000 2.110 323 E HA -0.205 4.140 4.350 -0.008 0.000 0.193 323 E C 1.055 177.691 176.600 0.059 0.000 0.988 323 E CA 1.508 57.944 56.400 0.061 0.000 0.804 323 E CB -0.302 29.421 29.700 0.039 0.000 0.745 323 E HN 0.314 nan 8.360 nan 0.000 0.458 324 D N 0.981 121.418 120.400 0.063 0.000 2.117 324 D HA -0.105 4.530 4.640 -0.008 0.000 0.198 324 D C 2.043 178.365 176.300 0.035 0.000 0.982 324 D CA 0.845 54.870 54.000 0.042 0.000 0.828 324 D CB -0.053 40.766 40.800 0.032 0.000 0.967 324 D HN 0.241 nan 8.370 nan 0.000 0.464 325 I N 0.740 121.340 120.570 0.050 0.000 2.286 325 I HA -0.175 3.990 4.170 -0.008 0.000 0.248 325 I C 2.407 178.528 176.117 0.007 0.000 1.115 325 I CA 0.510 61.801 61.300 -0.015 0.000 1.392 325 I CB -0.913 37.015 38.000 -0.119 0.000 1.065 325 I HN 0.034 nan 8.210 nan 0.000 0.418 326 L N 1.032 122.287 121.223 0.054 0.000 2.131 326 L HA -0.188 4.147 4.340 -0.008 0.000 0.210 326 L C 2.483 179.361 176.870 0.014 0.000 1.092 326 L CA 1.786 56.649 54.840 0.037 0.000 0.759 326 L CB -0.566 41.524 42.059 0.051 0.000 0.903 326 L HN 0.159 nan 8.230 nan 0.000 0.435 327 K N -1.444 118.965 120.400 0.017 0.000 2.057 327 K HA -0.121 4.194 4.320 -0.008 0.000 0.207 327 K C 1.959 178.556 176.600 -0.005 0.000 1.049 327 K CA 1.513 57.807 56.287 0.012 0.000 0.931 327 K CB -0.416 32.097 32.500 0.021 0.000 0.714 327 K HN 0.211 nan 8.250 nan 0.000 0.440 328 V N 1.672 121.576 119.914 -0.017 0.000 2.287 328 V HA -0.274 3.842 4.120 -0.008 0.000 0.248 328 V C 2.446 178.474 176.094 -0.110 0.000 1.053 328 V CA 2.118 64.377 62.300 -0.069 0.000 1.027 328 V CB -0.746 31.029 31.823 -0.081 0.000 0.646 328 V HN 0.366 nan 8.190 nan 0.000 0.447 329 A N -0.250 122.519 122.820 -0.084 0.000 1.933 329 A HA -0.209 4.106 4.320 -0.008 0.000 0.218 329 A C 2.283 179.835 177.584 -0.052 0.000 1.175 329 A CA 1.773 53.760 52.037 -0.085 0.000 0.628 329 A CB -0.387 18.580 19.000 -0.055 0.000 0.814 329 A HN 0.559 nan 8.150 nan 0.000 0.444 330 K N -0.228 120.159 120.400 -0.022 0.000 2.057 330 K HA -0.042 4.273 4.320 -0.008 0.000 0.206 330 K C 2.295 178.898 176.600 0.006 0.000 1.050 330 K CA 1.140 57.429 56.287 0.002 0.000 0.935 330 K CB -0.349 32.159 32.500 0.012 0.000 0.715 330 K HN 0.429 nan 8.250 nan 0.000 0.439 331 A N 1.787 124.600 122.820 -0.010 0.000 1.898 331 A HA -0.039 4.276 4.320 -0.008 0.000 0.216 331 A C 2.416 179.987 177.584 -0.022 0.000 1.181 331 A CA 1.638 53.676 52.037 0.002 0.000 0.620 331 A CB -0.553 18.445 19.000 -0.003 0.000 0.819 331 A HN 0.314 nan 8.150 nan 0.000 0.442 332 A N -0.347 122.421 122.820 -0.087 0.000 2.019 332 A HA -0.030 4.285 4.320 -0.008 0.000 0.219 332 A C 2.082 179.604 177.584 -0.103 0.000 1.164 332 A CA 2.099 54.055 52.037 -0.136 0.000 0.644 332 A CB -0.930 17.947 19.000 -0.205 0.000 0.805 332 A HN 0.773 nan 8.150 nan 0.000 0.449 333 T N -2.845 111.687 114.554 -0.037 0.000 3.145 333 T HA 0.609 4.955 4.350 -0.008 0.000 0.255 333 T C 0.657 175.495 174.700 0.230 0.000 1.039 333 T CA 0.282 62.403 62.100 0.034 0.000 0.928 333 T CB -0.370 68.539 68.868 0.068 0.000 1.029 333 T HN 0.601 nan 8.240 nan 0.000 0.554 334 A N 1.473 124.386 122.820 0.156 0.000 2.547 334 A HA 0.222 4.537 4.320 -0.008 0.000 0.233 334 A C 0.504 178.237 177.584 0.248 0.000 1.067 334 A CA -0.330 51.806 52.037 0.166 0.000 0.763 334 A CB -0.101 18.979 19.000 0.132 0.000 1.007 334 A HN 0.657 nan 8.150 nan 0.000 0.506 335 E N 0.094 120.375 120.200 0.135 0.000 2.442 335 E HA 0.305 4.650 4.350 -0.008 0.000 0.262 335 E C 1.314 178.002 176.600 0.148 0.000 1.004 335 E CA 1.035 57.480 56.400 0.075 0.000 0.928 335 E CB 0.038 29.750 29.700 0.020 0.000 0.937 335 E HN 1.501 nan 8.360 nan 0.000 0.446 336 G N 3.216 112.120 108.800 0.173 0.000 2.199 336 G HA2 -0.244 3.712 3.960 -0.008 0.000 0.254 336 G HA3 -0.244 3.712 3.960 -0.008 0.000 0.254 336 G C 0.289 175.360 174.900 0.285 0.000 0.982 336 G CA 0.302 45.528 45.100 0.210 0.000 0.632 336 G HN 0.566 nan 8.290 nan 0.000 0.529 337 E N 0.389 120.779 120.200 0.317 0.000 2.392 337 E HA 0.361 4.707 4.350 -0.008 0.000 0.256 337 E C 1.975 178.673 176.600 0.163 0.000 1.145 337 E CA 0.600 57.123 56.400 0.206 0.000 0.929 337 E CB 0.665 30.399 29.700 0.057 0.000 0.998 337 E HN 0.400 nan 8.360 nan 0.000 0.442 338 T N -1.299 113.323 114.554 0.114 0.000 3.055 338 T HA -0.014 4.331 4.350 -0.008 0.000 0.265 338 T C 1.946 176.663 174.700 0.029 0.000 1.111 338 T CA 0.290 62.445 62.100 0.091 0.000 1.118 338 T CB -0.068 68.854 68.868 0.090 0.000 0.909 338 T HN 0.459 nan 8.240 nan 0.000 0.501 339 I N 1.174 121.689 120.570 -0.091 0.000 2.335 339 I HA -0.233 3.933 4.170 -0.008 0.000 0.251 339 I C 2.144 178.239 176.117 -0.037 0.000 1.129 339 I CA 1.370 62.617 61.300 -0.088 0.000 1.402 339 I CB -0.175 37.671 38.000 -0.256 0.000 1.069 339 I HN 0.325 nan 8.210 nan 0.000 0.424 340 H N 0.544 119.689 119.070 0.124 0.000 2.546 340 H HA 0.010 4.562 4.556 -0.008 0.000 0.277 340 H C 1.500 176.870 175.328 0.068 0.000 1.004 340 H CA 0.627 56.735 56.048 0.100 0.000 1.231 340 H CB -0.407 29.399 29.762 0.074 0.000 1.382 340 H HN 0.459 nan 8.280 nan 0.000 0.580 341 N N 0.496 119.275 118.700 0.133 0.000 2.457 341 N HA -0.001 4.734 4.740 -0.008 0.000 0.180 341 N C 1.392 176.896 175.510 -0.010 0.000 1.050 341 N CA 0.860 53.950 53.050 0.066 0.000 0.906 341 N CB 0.459 38.976 38.487 0.050 0.000 0.968 341 N HN 0.388 nan 8.380 nan 0.000 0.445 342 A N -1.344 121.452 122.820 -0.041 0.000 2.474 342 A HA 0.374 4.690 4.320 -0.008 0.000 0.221 342 A C -0.114 177.106 177.584 -0.606 0.000 1.298 342 A CA -0.201 51.649 52.037 -0.313 0.000 1.008 342 A CB 0.574 19.325 19.000 -0.414 0.000 1.217 342 A HN 0.051 nan 8.150 nan 0.000 0.553 343 F N -0.714 119.232 119.950 -0.007 0.000 2.603 343 F HA 0.527 5.049 4.527 -0.008 0.000 0.317 343 F C -0.091 175.733 175.800 0.041 0.000 1.066 343 F CA -1.065 56.933 58.000 -0.003 0.000 0.941 343 F CB 1.657 40.637 39.000 -0.032 0.000 1.291 343 F HN 0.024 nan 8.300 nan 0.000 0.472 344 N N 1.661 120.503 118.700 0.237 0.000 2.851 344 N HA 0.530 5.265 4.740 -0.008 0.000 0.248 344 N C -1.792 173.814 175.510 0.161 0.000 1.221 344 N CA -0.300 52.853 53.050 0.172 0.000 0.847 344 N CB 0.775 39.321 38.487 0.099 0.000 1.150 344 N HN 0.494 nan 8.380 nan 0.000 0.507 345 V N -0.407 119.605 119.914 0.164 0.000 3.040 345 V HA 0.786 4.901 4.120 -0.008 0.000 0.312 345 V C 0.433 176.576 176.094 0.082 0.000 1.115 345 V CA -0.852 61.503 62.300 0.091 0.000 0.998 345 V CB 1.132 32.966 31.823 0.018 0.000 1.042 345 V HN 0.446 nan 8.190 nan 0.000 0.433 346 T N -0.697 113.886 114.554 0.048 0.000 2.923 346 T HA 0.728 5.073 4.350 -0.008 0.000 0.281 346 T C 1.284 175.997 174.700 0.022 0.000 0.995 346 T CA 0.002 62.130 62.100 0.046 0.000 0.985 346 T CB 1.562 70.451 68.868 0.035 0.000 1.114 346 T HN 1.555 nan 8.240 nan 0.000 0.548 347 A N 0.244 123.078 122.820 0.025 0.000 1.940 347 A HA -0.078 4.237 4.320 -0.008 0.000 0.219 347 A C 1.960 179.545 177.584 0.002 0.000 1.176 347 A CA 2.166 54.206 52.037 0.005 0.000 0.631 347 A CB -1.386 17.623 19.000 0.015 0.000 0.814 347 A HN 1.026 nan 8.150 nan 0.000 0.446 348 D N -0.427 119.981 120.400 0.014 0.000 2.144 348 D HA -0.142 4.494 4.640 -0.008 0.000 0.199 348 D C 1.275 177.584 176.300 0.014 0.000 0.984 348 D CA 1.388 55.400 54.000 0.021 0.000 0.834 348 D CB -0.053 40.761 40.800 0.023 0.000 0.955 348 D HN 0.386 nan 8.370 nan 0.000 0.465 349 D N -0.445 119.955 120.400 0.002 0.000 2.117 349 D HA -0.112 4.524 4.640 -0.008 0.000 0.197 349 D C 2.243 178.516 176.300 -0.045 0.000 0.987 349 D CA 0.611 54.603 54.000 -0.013 0.000 0.829 349 D CB -0.208 40.583 40.800 -0.015 0.000 0.961 349 D HN 0.175 nan 8.370 nan 0.000 0.460 350 V N 1.506 121.381 119.914 -0.066 0.000 2.358 350 V HA -0.191 3.924 4.120 -0.008 0.000 0.246 350 V C 2.554 178.598 176.094 -0.084 0.000 1.047 350 V CA 1.618 63.850 62.300 -0.113 0.000 1.035 350 V CB -0.727 31.014 31.823 -0.138 0.000 0.658 350 V HN 0.158 nan 8.190 nan 0.000 0.452 351 A N 0.002 122.804 122.820 -0.030 0.000 1.902 351 A HA -0.273 4.043 4.320 -0.008 0.000 0.217 351 A C 1.978 179.620 177.584 0.096 0.000 1.181 351 A CA 2.172 54.219 52.037 0.018 0.000 0.623 351 A CB -0.685 18.366 19.000 0.086 0.000 0.818 351 A HN 0.516 nan 8.150 nan 0.000 0.443 352 D N -0.138 120.317 120.400 0.090 0.000 2.144 352 D HA -0.034 4.602 4.640 -0.008 0.000 0.199 352 D C 2.165 178.489 176.300 0.040 0.000 0.984 352 D CA 1.479 55.546 54.000 0.112 0.000 0.834 352 D CB -0.297 40.533 40.800 0.050 0.000 0.955 352 D HN 0.427 nan 8.370 nan 0.000 0.465 353 A N 0.092 122.885 122.820 -0.046 0.000 1.969 353 A HA -0.086 4.229 4.320 -0.008 0.000 0.218 353 A C 2.283 179.772 177.584 -0.158 0.000 1.169 353 A CA 0.669 52.632 52.037 -0.123 0.000 0.635 353 A CB -0.551 18.350 19.000 -0.164 0.000 0.810 353 A HN 0.199 nan 8.150 nan 0.000 0.445 354 I N -1.747 118.741 120.570 -0.136 0.000 2.179 354 I HA -0.237 3.928 4.170 -0.008 0.000 0.242 354 I C 2.159 178.199 176.117 -0.128 0.000 1.088 354 I CA 1.348 62.569 61.300 -0.132 0.000 1.357 354 I CB -0.372 37.521 38.000 -0.179 0.000 1.051 354 I HN 0.294 nan 8.210 nan 0.000 0.409 355 F N 0.860 120.808 119.950 -0.005 0.000 2.171 355 F HA -0.174 4.348 4.527 -0.008 0.000 0.300 355 F C 2.558 178.289 175.800 -0.115 0.000 1.090 355 F CA 1.229 59.217 58.000 -0.020 0.000 1.293 355 F CB -0.917 38.067 39.000 -0.028 0.000 1.013 355 F HN 0.002 nan 8.300 nan 0.000 0.486 356 A N 0.054 122.828 122.820 -0.075 0.000 1.902 356 A HA -0.084 4.231 4.320 -0.008 0.000 0.217 356 A C 2.456 179.606 177.584 -0.722 0.000 1.181 356 A CA 1.792 53.554 52.037 -0.458 0.000 0.623 356 A CB -1.317 17.357 19.000 -0.544 0.000 0.818 356 A HN 0.296 nan 8.150 nan 0.000 0.443 357 A N 0.040 122.590 122.820 -0.449 0.000 1.908 357 A HA -0.225 4.090 4.320 -0.008 0.000 0.218 357 A C 1.830 179.373 177.584 -0.069 0.000 1.181 357 A CA 2.278 54.123 52.037 -0.320 0.000 0.627 357 A CB -0.776 17.956 19.000 -0.446 0.000 0.818 357 A HN 0.597 nan 8.150 nan 0.000 0.445 358 D N -1.226 119.217 120.400 0.071 0.000 2.097 358 D HA -0.223 4.412 4.640 -0.008 0.000 0.195 358 D C 2.076 178.461 176.300 0.142 0.000 0.989 358 D CA 1.770 55.889 54.000 0.199 0.000 0.827 358 D CB -0.158 40.766 40.800 0.206 0.000 0.966 358 D HN 0.415 nan 8.370 nan 0.000 0.456 359 Q N -1.174 118.674 119.800 0.080 0.000 2.124 359 Q HA -0.158 4.177 4.340 -0.008 0.000 0.202 359 Q C 1.706 177.853 176.000 0.245 0.000 0.977 359 Q CA 1.397 57.275 55.803 0.124 0.000 0.850 359 Q CB -0.481 28.305 28.738 0.080 0.000 0.901 359 Q HN 0.436 nan 8.270 nan 0.000 0.429 360 Y N -0.364 120.001 120.300 0.109 0.000 2.181 360 Y HA -0.011 4.536 4.550 -0.006 0.000 0.288 360 Y C 2.293 178.283 175.900 0.150 0.000 1.146 360 Y CA 0.762 58.928 58.100 0.111 0.000 1.164 360 Y CB -1.301 37.207 38.460 0.079 0.000 0.982 360 Y HN 0.260 nan 8.280 nan 0.000 0.515 361 A N 0.252 123.255 122.820 0.305 0.000 1.898 361 A HA -0.171 4.145 4.320 -0.008 0.000 0.216 361 A C 2.311 180.062 177.584 0.278 0.000 1.181 361 A CA 1.538 53.737 52.037 0.269 0.000 0.620 361 A CB -0.489 18.643 19.000 0.220 0.000 0.819 361 A HN 0.355 nan 8.150 nan 0.000 0.442 362 K N -0.254 120.279 120.400 0.222 0.000 2.057 362 K HA -0.101 4.214 4.320 -0.008 0.000 0.207 362 K C 2.307 179.013 176.600 0.175 0.000 1.049 362 K CA 1.159 57.553 56.287 0.178 0.000 0.931 362 K CB -0.353 32.230 32.500 0.139 0.000 0.714 362 K HN 0.440 nan 8.250 nan 0.000 0.440 363 A N 0.832 123.769 122.820 0.196 0.000 1.933 363 A HA -0.216 4.099 4.320 -0.008 0.000 0.218 363 A C 2.067 179.743 177.584 0.154 0.000 1.175 363 A CA 1.352 53.482 52.037 0.156 0.000 0.628 363 A CB -0.736 18.366 19.000 0.170 0.000 0.814 363 A HN 0.441 nan 8.150 nan 0.000 0.444 364 Y N 0.555 120.929 120.300 0.124 0.000 2.163 364 Y HA -0.173 4.372 4.550 -0.009 0.000 0.288 364 Y C 2.259 178.260 175.900 0.169 0.000 1.136 364 Y CA 2.269 60.458 58.100 0.148 0.000 1.147 364 Y CB -0.227 38.339 38.460 0.177 0.000 0.987 364 Y HN 0.246 nan 8.280 nan 0.000 0.509 365 K N -0.046 120.504 120.400 0.250 0.000 2.097 365 K HA -0.181 4.135 4.320 -0.008 0.000 0.206 365 K C 1.076 177.689 176.600 0.022 0.000 1.049 365 K CA 1.667 58.048 56.287 0.156 0.000 0.933 365 K CB -0.124 32.492 32.500 0.193 0.000 0.717 365 K HN 0.210 nan 8.250 nan 0.000 0.442 366 E N 0.442 120.648 120.200 0.011 0.000 2.301 366 E HA 0.004 4.349 4.350 -0.008 0.000 0.195 366 E C 0.144 176.676 176.600 -0.115 0.000 1.171 366 E CA 0.420 56.804 56.400 -0.027 0.000 1.142 366 E CB 0.238 29.942 29.700 0.007 0.000 1.218 366 E HN 0.144 nan 8.360 nan 0.000 0.448 367 K N -1.015 119.238 120.400 -0.245 0.000 2.562 367 K HA 0.170 4.485 4.320 -0.008 0.000 0.218 367 K C 0.099 176.252 176.600 -0.745 0.000 1.374 367 K CA -0.043 55.955 56.287 -0.481 0.000 0.996 367 K CB 0.930 33.055 32.500 -0.624 0.000 1.127 367 K HN 0.100 nan 8.250 nan 0.000 0.603 368 H N 0.000 118.948 119.070 -0.203 0.000 2.539 368 H HA 0.000 4.551 4.556 -0.009 0.000 0.296 368 H CA 0.000 55.957 56.048 -0.151 0.000 1.023 368 H CB 0.000 29.628 29.762 -0.223 0.000 1.292 368 H HN 0.000 nan 8.280 nan 0.000 0.496