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 1aye_1_A DATA FIRST_RESID 1 DATA SEQUENCE ERSGNTFNFG AYHTLEEISQ EMDNLVAEHP GLVSKVNIGS SFENRPMNVL DATA SEQUENCE KFSTGGPDKP AIWLDAGIHA REWVTQATAL WTANKIVSDY GKDPSITSIL DATA SEQUENCE DALDIFLLPV TNPDGYVFSQ TKNRMWRKTR SKVSGSLcVG VDPNRNWDAG DATA SEQUENCE FGGPGASSNP cSDSYHGPSA NSEVEVKSIV DFIKSHGKVK AFIILHSYSQ DATA SEQUENCE LLMFPYGYKc TKLDDFDELS EVAQKAAQSL RSLHGTKYKV GPIcSVIYQA DATA SEQUENCE SGGSIDWSYD YGIKYSFAFE LRDTGRYGFL LPARQILPTA EETWLGLKAI DATA SEQUENCE MEHVRDHPY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.605 176.600 0.008 0.000 1.382 1 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 1 E CB 0.000 29.688 29.700 -0.021 0.000 0.812 2 R N 0.730 121.234 120.500 0.006 0.000 2.148 2 R HA -0.046 4.317 4.340 0.038 0.000 0.227 2 R C 2.140 178.445 176.300 0.009 0.000 1.103 2 R CA 1.964 58.069 56.100 0.009 0.000 0.983 2 R CB 0.061 30.365 30.300 0.006 0.000 0.874 2 R HN 0.121 nan 8.270 nan 0.000 0.451 3 S N -1.632 114.072 115.700 0.007 0.000 2.670 3 S HA 0.163 4.656 4.470 0.038 0.000 0.241 3 S C 1.040 175.646 174.600 0.010 0.000 1.077 3 S CA -0.061 58.143 58.200 0.007 0.000 0.899 3 S CB 0.531 63.734 63.200 0.005 0.000 0.835 3 S HN 0.246 nan 8.310 nan 0.000 0.481 4 G N 1.581 110.386 108.800 0.009 0.000 2.535 4 G HA2 0.358 4.341 3.960 0.038 0.000 0.282 4 G HA3 0.358 4.341 3.960 0.038 0.000 0.282 4 G C -0.068 174.844 174.900 0.020 0.000 1.350 4 G CA -0.703 44.404 45.100 0.012 0.000 1.039 4 G HN 0.328 nan 8.290 nan 0.000 0.509 5 N N 0.695 119.412 118.700 0.027 0.000 2.410 5 N HA 0.056 4.819 4.740 0.038 0.000 0.231 5 N C 0.106 175.641 175.510 0.043 0.000 1.172 5 N CA 0.280 53.359 53.050 0.049 0.000 0.849 5 N CB 0.247 38.773 38.487 0.066 0.000 1.116 5 N HN 0.496 nan 8.380 nan 0.000 0.485 6 T N -1.964 112.580 114.554 -0.017 0.000 2.912 6 T HA 0.352 4.725 4.350 0.038 0.000 0.326 6 T C -0.540 174.156 174.700 -0.007 0.000 1.080 6 T CA -0.789 61.302 62.100 -0.015 0.000 1.000 6 T CB 0.308 69.168 68.868 -0.012 0.000 1.008 6 T HN 0.021 nan 8.240 nan 0.000 0.473 7 F N 3.957 123.821 119.950 -0.143 0.000 2.410 7 F HA 0.544 5.094 4.527 0.037 0.000 0.349 7 F C 0.106 175.727 175.800 -0.298 0.000 1.117 7 F CA -0.896 56.938 58.000 -0.277 0.000 1.104 7 F CB 1.080 39.793 39.000 -0.479 0.000 1.122 7 F HN 0.597 nan 8.300 nan 0.000 0.483 8 N N 5.620 124.034 118.700 -0.476 0.000 2.439 8 N HA 0.132 4.895 4.740 0.038 0.000 0.249 8 N C 0.125 175.478 175.510 -0.263 0.000 1.003 8 N CA -0.242 52.670 53.050 -0.230 0.000 0.942 8 N CB 0.213 38.613 38.487 -0.144 0.000 1.115 8 N HN 0.537 nan 8.380 nan 0.000 0.505 9 F N 1.201 121.248 119.950 0.162 0.000 2.451 9 F HA 0.166 4.716 4.527 0.038 0.000 0.299 9 F C 2.110 177.995 175.800 0.141 0.000 1.101 9 F CA 0.534 58.708 58.000 0.290 0.000 1.436 9 F CB 0.077 39.330 39.000 0.422 0.000 1.074 9 F HN 0.617 nan 8.300 nan 0.000 0.553 10 G N 0.024 108.926 108.800 0.169 0.000 3.709 10 G HA2 0.533 4.516 3.960 0.038 0.000 0.272 10 G HA3 0.533 4.516 3.960 0.038 0.000 0.272 10 G C -0.288 174.520 174.900 -0.152 0.000 1.259 10 G CA 0.459 45.562 45.100 0.005 0.000 1.512 10 G HN 0.349 nan 8.290 nan 0.000 0.625 11 A N -0.167 122.510 122.820 -0.238 0.000 2.612 11 A HA 0.685 5.028 4.320 0.038 0.000 0.293 11 A C -1.700 175.548 177.584 -0.561 0.000 1.075 11 A CA -0.818 50.959 52.037 -0.432 0.000 0.680 11 A CB 1.006 19.750 19.000 -0.428 0.000 1.279 11 A HN 0.141 nan 8.150 nan 0.000 0.411 12 Y N 1.668 121.797 120.300 -0.285 0.000 2.299 12 Y HA 0.557 5.132 4.550 0.042 0.000 0.326 12 Y C 1.038 176.638 175.900 -0.499 0.000 1.164 12 Y CA 0.340 58.314 58.100 -0.209 0.000 1.234 12 Y CB 0.896 39.378 38.460 0.037 0.000 1.219 12 Y HN 0.604 nan 8.280 nan 0.000 0.497 13 H N -0.545 118.598 119.070 0.122 0.000 2.864 13 H HA 0.391 4.969 4.556 0.038 0.000 0.354 13 H C -0.294 175.075 175.328 0.067 0.000 1.208 13 H CA -0.777 55.305 56.048 0.056 0.000 1.191 13 H CB 1.811 31.627 29.762 0.091 0.000 1.889 13 H HN 0.610 nan 8.280 nan 0.000 0.574 14 T N -1.293 113.378 114.554 0.194 0.000 2.874 14 T HA 0.121 4.494 4.350 0.038 0.000 0.281 14 T C 1.393 176.228 174.700 0.224 0.000 0.994 14 T CA -0.748 61.427 62.100 0.125 0.000 1.015 14 T CB 1.004 69.912 68.868 0.067 0.000 1.028 14 T HN 0.345 nan 8.240 nan 0.000 0.523 15 L N 0.444 121.809 121.223 0.237 0.000 2.042 15 L HA -0.058 4.304 4.340 0.038 0.000 0.210 15 L C 2.657 179.599 176.870 0.121 0.000 1.076 15 L CA 1.932 56.901 54.840 0.215 0.000 0.749 15 L CB -1.006 41.184 42.059 0.217 0.000 0.893 15 L HN 0.902 nan 8.230 nan 0.000 0.432 16 E N 0.050 120.310 120.200 0.099 0.000 2.077 16 E HA -0.258 4.115 4.350 0.038 0.000 0.193 16 E C 2.010 178.649 176.600 0.065 0.000 0.989 16 E CA 1.764 58.204 56.400 0.066 0.000 0.800 16 E CB -0.048 29.684 29.700 0.054 0.000 0.746 16 E HN 0.696 nan 8.360 nan 0.000 0.452 17 E N 0.173 120.436 120.200 0.105 0.000 2.110 17 E HA -0.141 4.232 4.350 0.038 0.000 0.193 17 E C 2.344 178.997 176.600 0.088 0.000 0.988 17 E CA 0.975 57.452 56.400 0.128 0.000 0.804 17 E CB -0.083 29.747 29.700 0.217 0.000 0.745 17 E HN 0.322 nan 8.360 nan 0.000 0.458 18 I N 0.798 121.430 120.570 0.102 0.000 2.179 18 I HA -0.258 3.935 4.170 0.038 0.000 0.242 18 I C 2.322 178.409 176.117 -0.051 0.000 1.088 18 I CA 0.869 62.189 61.300 0.033 0.000 1.357 18 I CB -0.129 37.909 38.000 0.063 0.000 1.051 18 I HN 0.011 nan 8.210 nan 0.000 0.409 19 S N -0.060 115.629 115.700 -0.018 0.000 2.382 19 S HA -0.260 4.233 4.470 0.038 0.000 0.228 19 S C 1.915 176.475 174.600 -0.066 0.000 1.027 19 S CA 1.211 59.389 58.200 -0.036 0.000 0.991 19 S CB -0.325 62.870 63.200 -0.008 0.000 0.823 19 S HN 0.453 nan 8.310 nan 0.000 0.469 20 Q N 0.701 120.464 119.800 -0.062 0.000 2.061 20 Q HA -0.216 4.147 4.340 0.038 0.000 0.204 20 Q C 2.144 178.051 176.000 -0.155 0.000 0.984 20 Q CA 1.589 57.346 55.803 -0.078 0.000 0.846 20 Q CB -0.133 28.580 28.738 -0.043 0.000 0.902 20 Q HN 0.384 nan 8.270 nan 0.000 0.421 21 E N 0.169 120.205 120.200 -0.273 0.000 2.153 21 E HA -0.150 4.223 4.350 0.038 0.000 0.194 21 E C 1.816 178.250 176.600 -0.276 0.000 0.988 21 E CA 1.352 57.476 56.400 -0.460 0.000 0.811 21 E CB -0.098 28.965 29.700 -1.061 0.000 0.746 21 E HN 0.393 nan 8.360 nan 0.000 0.466 22 M N 0.088 119.574 119.600 -0.190 0.000 2.175 22 M HA -0.119 4.384 4.480 0.038 0.000 0.264 22 M C 1.320 177.552 176.300 -0.113 0.000 1.063 22 M CA 1.329 56.552 55.300 -0.129 0.000 1.119 22 M CB -0.012 32.528 32.600 -0.099 0.000 1.377 22 M HN -0.007 nan 8.290 nan 0.000 0.415 23 D N 0.118 120.456 120.400 -0.103 0.000 2.149 23 D HA -0.096 4.566 4.640 0.038 0.000 0.201 23 D C 1.636 177.887 176.300 -0.081 0.000 0.972 23 D CA 0.979 54.929 54.000 -0.083 0.000 0.835 23 D CB -0.408 40.352 40.800 -0.067 0.000 0.966 23 D HN 0.280 nan 8.370 nan 0.000 0.476 24 N N 0.496 119.138 118.700 -0.096 0.000 2.142 24 N HA -0.104 4.658 4.740 0.038 0.000 0.186 24 N C 1.771 177.251 175.510 -0.050 0.000 1.023 24 N CA 0.249 53.250 53.050 -0.082 0.000 0.852 24 N CB -0.433 37.990 38.487 -0.107 0.000 0.998 24 N HN 0.107 nan 8.380 nan 0.000 0.424 25 L N 0.739 121.937 121.223 -0.043 0.000 2.042 25 L HA -0.085 4.278 4.340 0.038 0.000 0.210 25 L C 2.072 178.978 176.870 0.060 0.000 1.076 25 L CA 1.169 56.032 54.840 0.039 0.000 0.749 25 L CB -0.642 41.401 42.059 -0.025 0.000 0.893 25 L HN -0.051 nan 8.230 nan 0.000 0.432 26 V N -0.643 119.243 119.914 -0.046 0.000 2.358 26 V HA -0.253 3.890 4.120 0.038 0.000 0.246 26 V C 2.679 178.742 176.094 -0.051 0.000 1.047 26 V CA 1.444 63.701 62.300 -0.072 0.000 1.035 26 V CB -1.077 30.685 31.823 -0.102 0.000 0.658 26 V HN 0.549 nan 8.190 nan 0.000 0.452 27 A N -0.023 122.762 122.820 -0.059 0.000 1.902 27 A HA -0.178 4.165 4.320 0.038 0.000 0.217 27 A C 2.115 179.634 177.584 -0.109 0.000 1.181 27 A CA 1.615 53.609 52.037 -0.072 0.000 0.623 27 A CB -0.336 18.623 19.000 -0.067 0.000 0.818 27 A HN 0.552 nan 8.150 nan 0.000 0.443 28 E N -0.254 119.857 120.200 -0.149 0.000 2.285 28 E HA -0.062 4.311 4.350 0.038 0.000 0.194 28 E C -0.223 175.988 176.600 -0.648 0.000 0.997 28 E CA 0.798 56.978 56.400 -0.366 0.000 0.845 28 E CB -0.259 29.185 29.700 -0.426 0.000 0.782 28 E HN 0.870 nan 8.360 nan 0.000 0.491 29 H N -0.170 118.862 119.070 -0.062 0.000 2.616 29 H HA 0.148 4.727 4.556 0.038 0.000 0.229 29 H C -1.814 173.464 175.328 -0.084 0.000 1.418 29 H CA -1.283 54.728 56.048 -0.062 0.000 1.248 29 H CB 0.727 30.453 29.762 -0.060 0.000 1.822 29 H HN -0.025 nan 8.280 nan 0.000 0.522 30 P HA -0.145 nan 4.420 nan 0.000 0.219 30 P C 1.555 178.835 177.300 -0.034 0.000 1.146 30 P CA 1.380 64.459 63.100 -0.035 0.000 0.808 30 P CB 0.257 31.932 31.700 -0.041 0.000 0.779 31 G N -1.205 107.585 108.800 -0.017 0.000 2.985 31 G HA2 0.041 4.024 3.960 0.038 0.000 0.209 31 G HA3 0.041 4.024 3.960 0.038 0.000 0.209 31 G C 1.203 176.069 174.900 -0.057 0.000 1.165 31 G CA 0.102 45.188 45.100 -0.025 0.000 0.776 31 G HN 0.265 nan 8.290 nan 0.000 0.541 32 L N -0.318 120.860 121.223 -0.075 0.000 2.806 32 L HA 0.437 4.800 4.340 0.038 0.000 0.242 32 L C 0.116 176.869 176.870 -0.196 0.000 1.068 32 L CA 0.559 55.310 54.840 -0.148 0.000 0.923 32 L CB 1.145 43.099 42.059 -0.174 0.000 1.364 32 L HN -0.082 nan 8.230 nan 0.000 0.511 33 V N 0.565 120.349 119.914 -0.216 0.000 2.555 33 V HA 0.797 4.940 4.120 0.038 0.000 0.302 33 V C -0.300 175.626 176.094 -0.281 0.000 1.038 33 V CA -0.117 61.938 62.300 -0.409 0.000 0.887 33 V CB 1.175 32.701 31.823 -0.495 0.000 0.991 33 V HN 0.323 nan 8.190 nan 0.000 0.434 34 S N 2.493 118.009 115.700 -0.306 0.000 2.588 34 S HA 0.714 5.206 4.470 0.038 0.000 0.275 34 S C -1.057 173.442 174.600 -0.169 0.000 1.130 34 S CA -1.001 57.094 58.200 -0.175 0.000 0.855 34 S CB 2.209 65.350 63.200 -0.099 0.000 1.116 34 S HN 0.737 nan 8.310 nan 0.000 0.472 35 K N 1.365 121.705 120.400 -0.099 0.000 2.185 35 K HA 0.661 5.004 4.320 0.038 0.000 0.269 35 K C -1.533 175.061 176.600 -0.009 0.000 0.987 35 K CA -0.667 55.578 56.287 -0.071 0.000 0.865 35 K CB 1.137 33.599 32.500 -0.064 0.000 1.090 35 K HN 0.581 nan 8.250 nan 0.000 0.450 36 V N 3.975 123.900 119.914 0.019 0.000 2.487 36 V HA 0.212 4.355 4.120 0.038 0.000 0.298 36 V C -0.529 175.585 176.094 0.034 0.000 1.028 36 V CA -1.057 61.285 62.300 0.069 0.000 0.860 36 V CB 1.459 33.383 31.823 0.170 0.000 0.991 36 V HN 0.817 nan 8.190 nan 0.000 0.427 37 N N 3.393 122.119 118.700 0.042 0.000 2.419 37 N HA 0.431 5.194 4.740 0.038 0.000 0.264 37 N C 0.692 176.229 175.510 0.044 0.000 1.031 37 N CA -0.543 52.525 53.050 0.029 0.000 0.951 37 N CB 1.030 39.533 38.487 0.027 0.000 1.101 37 N HN 0.766 nan 8.380 nan 0.000 0.488 38 I N 0.251 120.837 120.570 0.027 0.000 4.018 38 I HA 0.612 4.805 4.170 0.038 0.000 0.337 38 I C 0.761 176.905 176.117 0.045 0.000 1.327 38 I CA -0.301 61.029 61.300 0.049 0.000 1.100 38 I CB 0.026 38.023 38.000 -0.004 0.000 1.025 38 I HN 0.566 nan 8.210 nan 0.000 0.396 39 G N 0.530 109.349 108.800 0.031 0.000 2.356 39 G HA2 0.307 4.290 3.960 0.038 0.000 0.266 39 G HA3 0.307 4.290 3.960 0.038 0.000 0.266 39 G C -1.450 173.460 174.900 0.017 0.000 1.312 39 G CA -0.223 44.889 45.100 0.019 0.000 0.922 39 G HN 0.151 nan 8.290 nan 0.000 0.480 40 S N -0.836 114.871 115.700 0.011 0.000 2.569 40 S HA 0.818 5.311 4.470 0.038 0.000 0.280 40 S C 0.317 174.933 174.600 0.026 0.000 1.111 40 S CA 0.055 58.263 58.200 0.014 0.000 0.887 40 S CB 1.614 64.811 63.200 -0.005 0.000 1.095 40 S HN 1.679 nan 8.310 nan 0.000 0.476 41 S N 0.772 116.500 115.700 0.048 0.000 2.661 41 S HA 0.424 4.917 4.470 0.038 0.000 0.265 41 S C 0.883 175.541 174.600 0.098 0.000 1.225 41 S CA -0.494 57.761 58.200 0.092 0.000 0.986 41 S CB -0.145 63.124 63.200 0.116 0.000 1.008 41 S HN 0.619 nan 8.310 nan 0.000 0.565 42 F N 1.309 121.272 119.950 0.022 0.000 2.126 42 F HA -0.036 4.516 4.527 0.042 0.000 0.299 42 F C 2.020 177.828 175.800 0.013 0.000 1.096 42 F CA 1.805 59.814 58.000 0.014 0.000 1.255 42 F CB -0.336 38.677 39.000 0.021 0.000 0.997 42 F HN 0.720 nan 8.300 nan 0.000 0.479 43 E N 0.223 120.498 120.200 0.125 0.000 2.359 43 E HA -0.040 4.333 4.350 0.038 0.000 0.187 43 E C 0.074 176.666 176.600 -0.013 0.000 1.081 43 E CA 0.192 56.615 56.400 0.038 0.000 0.929 43 E CB -0.384 29.393 29.700 0.129 0.000 1.086 43 E HN 0.355 nan 8.360 nan 0.000 0.462 44 N N 1.446 120.120 118.700 -0.043 0.000 2.776 44 N HA -0.175 4.588 4.740 0.038 0.000 0.250 44 N C -1.053 174.459 175.510 0.003 0.000 1.112 44 N CA 0.587 53.617 53.050 -0.033 0.000 0.733 44 N CB -0.721 37.736 38.487 -0.050 0.000 1.097 44 N HN 0.187 nan 8.380 nan 0.000 0.558 45 R N 0.636 121.154 120.500 0.030 0.000 2.404 45 R HA 0.396 4.759 4.340 0.038 0.000 0.291 45 R C -2.152 174.168 176.300 0.034 0.000 1.025 45 R CA -1.476 54.648 56.100 0.040 0.000 0.991 45 R CB 0.802 31.140 30.300 0.065 0.000 1.053 45 R HN 0.142 nan 8.270 nan 0.000 0.479 46 P HA 0.036 nan 4.420 nan 0.000 0.271 46 P C -0.629 176.688 177.300 0.028 0.000 1.216 46 P CA 0.014 63.127 63.100 0.022 0.000 0.776 46 P CB 0.813 32.521 31.700 0.014 0.000 0.881 47 M N 3.139 122.756 119.600 0.029 0.000 2.206 47 M HA 0.233 4.736 4.480 0.038 0.000 0.353 47 M C -0.064 176.247 176.300 0.019 0.000 1.242 47 M CA 0.098 55.419 55.300 0.035 0.000 1.179 47 M CB -0.982 31.645 32.600 0.045 0.000 1.374 47 M HN 0.266 nan 8.290 nan 0.000 0.427 48 N N 1.468 120.172 118.700 0.007 0.000 2.425 48 N HA 0.506 5.269 4.740 0.038 0.000 0.268 48 N C -0.891 174.600 175.510 -0.032 0.000 0.991 48 N CA -0.468 52.575 53.050 -0.012 0.000 0.931 48 N CB 2.161 40.637 38.487 -0.019 0.000 1.130 48 N HN 0.277 nan 8.380 nan 0.000 0.493 49 V N 3.310 123.200 119.914 -0.040 0.000 2.581 49 V HA 0.360 4.502 4.120 0.038 0.000 0.303 49 V C 0.005 176.068 176.094 -0.053 0.000 1.041 49 V CA -0.795 61.468 62.300 -0.062 0.000 0.907 49 V CB 1.712 33.491 31.823 -0.073 0.000 0.994 49 V HN 0.515 nan 8.190 nan 0.000 0.442 50 L N 4.553 125.723 121.223 -0.088 0.000 2.275 50 L HA 0.521 4.883 4.340 0.038 0.000 0.288 50 L C 0.130 176.859 176.870 -0.235 0.000 1.046 50 L CA -0.251 54.462 54.840 -0.212 0.000 0.805 50 L CB 1.146 43.049 42.059 -0.261 0.000 1.193 50 L HN 0.588 nan 8.230 nan 0.000 0.426 51 K N 4.012 124.208 120.400 -0.341 0.000 2.293 51 K HA 0.436 4.779 4.320 0.038 0.000 0.267 51 K C -1.426 174.867 176.600 -0.510 0.000 1.010 51 K CA -0.481 55.555 56.287 -0.418 0.000 0.875 51 K CB 0.787 33.134 32.500 -0.254 0.000 1.106 51 K HN 0.232 nan 8.250 nan 0.000 0.450 52 F N 2.323 122.066 119.950 -0.345 0.000 2.404 52 F HA 0.361 4.911 4.527 0.037 0.000 0.354 52 F C 0.460 176.096 175.800 -0.274 0.000 1.122 52 F CA -0.256 57.580 58.000 -0.272 0.000 1.080 52 F CB 1.931 40.787 39.000 -0.240 0.000 1.131 52 F HN 0.443 nan 8.300 nan 0.000 0.471 53 S N 0.703 116.338 115.700 -0.108 0.000 2.547 53 S HA 0.409 4.902 4.470 0.038 0.000 0.270 53 S C 0.252 174.782 174.600 -0.115 0.000 1.150 53 S CA -0.181 57.959 58.200 -0.101 0.000 0.850 53 S CB 1.355 64.502 63.200 -0.088 0.000 1.118 53 S HN 0.703 nan 8.310 nan 0.000 0.461 54 T N 0.218 114.726 114.554 -0.077 0.000 3.069 54 T HA 0.601 4.974 4.350 0.038 0.000 0.252 54 T C 1.088 175.780 174.700 -0.012 0.000 1.053 54 T CA 0.570 62.635 62.100 -0.058 0.000 0.964 54 T CB -0.346 68.519 68.868 -0.005 0.000 1.005 54 T HN 1.917 nan 8.240 nan 0.000 0.532 55 G N -0.797 108.000 108.800 -0.005 0.000 2.479 55 G HA2 0.412 4.395 3.960 0.038 0.000 0.686 55 G HA3 0.412 4.395 3.960 0.038 0.000 0.686 55 G C 0.484 175.402 174.900 0.029 0.000 1.295 55 G CA -0.000 45.108 45.100 0.013 0.000 0.922 55 G HN 1.371 nan 8.290 nan 0.000 0.582 56 G N -1.345 107.474 108.800 0.031 0.000 2.363 56 G HA2 -0.072 3.911 3.960 0.038 0.000 0.238 56 G HA3 -0.072 3.911 3.960 0.038 0.000 0.238 56 G C -1.991 172.937 174.900 0.046 0.000 1.062 56 G CA 1.200 46.321 45.100 0.035 0.000 0.629 56 G HN 1.597 nan 8.290 nan 0.000 0.514 57 P HA 0.318 nan 4.420 nan 0.000 0.178 57 P C -1.703 175.602 177.300 0.009 0.000 1.659 57 P CA -0.368 62.740 63.100 0.014 0.000 1.360 57 P CB 1.259 32.969 31.700 0.016 0.000 1.880 58 D N 2.580 123.004 120.400 0.040 0.000 2.541 58 D HA 0.034 4.697 4.640 0.038 0.000 0.231 58 D C 0.027 176.362 176.300 0.058 0.000 1.163 58 D CA 0.340 54.362 54.000 0.036 0.000 1.077 58 D CB 0.272 41.077 40.800 0.008 0.000 1.110 58 D HN -0.039 nan 8.370 nan 0.000 0.499 59 K N 3.155 123.617 120.400 0.102 0.000 2.090 59 K HA 0.417 4.760 4.320 0.038 0.000 0.249 59 K C -2.216 174.507 176.600 0.205 0.000 0.995 59 K CA -1.734 54.629 56.287 0.127 0.000 0.914 59 K CB 0.708 33.283 32.500 0.124 0.000 1.057 59 K HN 0.287 nan 8.250 nan 0.000 0.462 60 P HA 0.206 nan 4.420 nan 0.000 0.276 60 P C -1.178 176.292 177.300 0.283 0.000 1.261 60 P CA -0.367 62.866 63.100 0.222 0.000 0.800 60 P CB 0.856 32.623 31.700 0.112 0.000 1.066 61 A N 0.559 123.556 122.820 0.295 0.000 2.532 61 A HA 0.759 5.102 4.320 0.038 0.000 0.290 61 A C -0.937 176.830 177.584 0.307 0.000 1.143 61 A CA -0.810 51.414 52.037 0.312 0.000 0.728 61 A CB 1.095 20.361 19.000 0.443 0.000 1.317 61 A HN 0.419 nan 8.150 nan 0.000 0.414 62 I N 1.219 121.983 120.570 0.324 0.000 2.406 62 I HA 0.309 4.501 4.170 0.038 0.000 0.290 62 I C -0.857 175.493 176.117 0.388 0.000 0.999 62 I CA -0.346 61.144 61.300 0.317 0.000 1.124 62 I CB 1.521 39.642 38.000 0.201 0.000 1.289 62 I HN 0.760 nan 8.210 nan 0.000 0.441 63 W N 8.506 129.932 121.300 0.210 0.000 2.478 63 W HA 0.592 5.274 4.660 0.036 0.000 0.318 63 W C -2.234 174.269 176.519 -0.026 0.000 1.062 63 W CA -0.856 56.559 57.345 0.117 0.000 1.210 63 W CB 1.734 31.221 29.460 0.044 0.000 1.325 63 W HN 0.297 nan 8.180 nan 0.000 0.496 64 L N 6.801 127.571 121.223 -0.755 0.000 2.438 64 L HA 0.390 4.753 4.340 0.038 0.000 0.270 64 L C -1.160 175.252 176.870 -0.763 0.000 0.972 64 L CA -0.223 54.294 54.840 -0.538 0.000 0.831 64 L CB 1.634 43.546 42.059 -0.246 0.000 1.273 64 L HN 0.556 nan 8.230 nan 0.000 0.405 65 D N 4.024 124.164 120.400 -0.433 0.000 2.547 65 D HA 0.898 5.561 4.640 0.038 0.000 0.231 65 D C -1.205 175.048 176.300 -0.079 0.000 1.099 65 D CA -0.397 53.459 54.000 -0.240 0.000 0.901 65 D CB 2.139 42.971 40.800 0.053 0.000 1.478 65 D HN 0.740 nan 8.370 nan 0.000 0.471 66 A N -0.658 122.131 122.820 -0.050 0.000 2.566 66 A HA 0.770 5.113 4.320 0.038 0.000 0.292 66 A C 0.672 178.245 177.584 -0.018 0.000 1.112 66 A CA -0.479 51.541 52.037 -0.028 0.000 0.707 66 A CB 1.039 20.034 19.000 -0.008 0.000 1.302 66 A HN 1.681 nan 8.150 nan 0.000 0.409 67 G N -0.148 108.650 108.800 -0.003 0.000 2.225 67 G HA2 -0.243 3.740 3.960 0.038 0.000 0.267 67 G HA3 -0.243 3.740 3.960 0.038 0.000 0.267 67 G C 0.798 175.734 174.900 0.060 0.000 1.024 67 G CA 0.677 45.801 45.100 0.039 0.000 0.784 67 G HN 1.339 nan 8.290 nan 0.000 0.507 68 I N -0.709 119.851 120.570 -0.017 0.000 2.361 68 I HA -0.019 4.174 4.170 0.038 0.000 0.251 68 I C 1.160 177.297 176.117 0.033 0.000 1.133 68 I CA 0.955 62.257 61.300 0.004 0.000 1.413 68 I CB 0.097 38.075 38.000 -0.037 0.000 1.073 68 I HN 0.444 nan 8.210 nan 0.000 0.424 69 H N -0.422 118.748 119.070 0.166 0.000 2.597 69 H HA 0.352 4.930 4.556 0.037 0.000 0.303 69 H C 1.173 176.629 175.328 0.212 0.000 1.057 69 H CA -0.069 56.085 56.048 0.177 0.000 1.261 69 H CB 1.558 31.438 29.762 0.197 0.000 1.397 69 H HN 0.208 nan 8.280 nan 0.000 0.461 70 A N 4.243 127.289 122.820 0.377 0.000 1.896 70 A HA -0.305 4.038 4.320 0.038 0.000 0.220 70 A C 2.244 180.169 177.584 0.569 0.000 1.206 70 A CA 2.136 54.463 52.037 0.484 0.000 0.647 70 A CB -0.440 18.890 19.000 0.549 0.000 0.828 70 A HN 0.899 nan 8.150 nan 0.000 0.455 71 R N 0.172 120.852 120.500 0.300 0.000 2.316 71 R HA 0.001 4.364 4.340 0.038 0.000 0.202 71 R C -0.013 176.368 176.300 0.135 0.000 1.029 71 R CA 1.116 57.266 56.100 0.083 0.000 1.018 71 R CB -0.414 29.704 30.300 -0.304 0.000 0.888 71 R HN 0.564 nan 8.270 nan 0.000 0.471 72 E N 1.055 121.466 120.200 0.353 0.000 2.515 72 E HA -0.034 4.339 4.350 0.038 0.000 0.315 72 E C -0.183 176.761 176.600 0.572 0.000 1.523 72 E CA -0.512 56.180 56.400 0.488 0.000 1.704 72 E CB -0.070 29.913 29.700 0.472 0.000 1.395 72 E HN 0.353 nan 8.360 nan 0.000 0.490 73 W N 0.111 121.567 121.300 0.260 0.000 2.308 73 W HA -0.253 4.427 4.660 0.033 0.000 0.301 73 W C 2.057 178.816 176.519 0.401 0.000 1.220 73 W CA 0.606 58.101 57.345 0.250 0.000 1.240 73 W CB -1.082 28.309 29.460 -0.115 0.000 1.142 73 W HN 0.244 nan 8.180 nan 0.000 0.521 74 V N 1.162 121.463 119.914 0.646 0.000 2.720 74 V HA -0.275 3.868 4.120 0.038 0.000 0.256 74 V C 2.374 178.677 176.094 0.350 0.000 1.082 74 V CA 2.764 65.375 62.300 0.518 0.000 1.101 74 V CB -0.818 31.239 31.823 0.390 0.000 0.693 74 V HN 0.389 nan 8.190 nan 0.000 0.479 75 T N -2.305 112.445 114.554 0.326 0.000 2.770 75 T HA -0.236 4.137 4.350 0.038 0.000 0.263 75 T C 1.755 176.548 174.700 0.155 0.000 1.039 75 T CA 1.587 63.818 62.100 0.217 0.000 1.142 75 T CB -0.396 68.585 68.868 0.188 0.000 0.868 75 T HN 0.490 nan 8.240 nan 0.000 0.435 76 Q N 1.537 121.417 119.800 0.132 0.000 2.119 76 Q HA 0.284 4.647 4.340 0.038 0.000 0.201 76 Q C 2.697 178.779 176.000 0.137 0.000 0.972 76 Q CA 1.612 57.436 55.803 0.036 0.000 0.847 76 Q CB -0.759 27.868 28.738 -0.186 0.000 0.903 76 Q HN 0.732 nan 8.270 nan 0.000 0.433 77 A N -0.045 122.915 122.820 0.233 0.000 1.902 77 A HA -0.182 4.161 4.320 0.038 0.000 0.217 77 A C 2.237 179.977 177.584 0.260 0.000 1.181 77 A CA 1.881 54.084 52.037 0.276 0.000 0.623 77 A CB -0.932 18.215 19.000 0.245 0.000 0.818 77 A HN 0.358 nan 8.150 nan 0.000 0.443 78 T N 0.152 114.825 114.554 0.198 0.000 2.821 78 T HA 0.026 4.399 4.350 0.038 0.000 0.267 78 T C 2.174 176.995 174.700 0.202 0.000 1.046 78 T CA 1.402 63.600 62.100 0.164 0.000 1.139 78 T CB -0.350 68.579 68.868 0.103 0.000 0.871 78 T HN 0.580 nan 8.240 nan 0.000 0.454 79 A N 1.026 123.934 122.820 0.146 0.000 1.930 79 A HA 0.038 4.380 4.320 0.038 0.000 0.217 79 A C 2.187 179.839 177.584 0.113 0.000 1.175 79 A CA 1.030 53.123 52.037 0.094 0.000 0.627 79 A CB -0.685 18.335 19.000 0.034 0.000 0.815 79 A HN 0.385 nan 8.150 nan 0.000 0.443 80 L N -1.794 119.537 121.223 0.180 0.000 2.056 80 L HA -0.058 4.305 4.340 0.038 0.000 0.207 80 L C 2.135 179.121 176.870 0.193 0.000 1.078 80 L CA 1.916 56.886 54.840 0.218 0.000 0.749 80 L CB -0.774 41.479 42.059 0.324 0.000 0.901 80 L HN 0.675 nan 8.230 nan 0.000 0.433 81 W N -0.053 121.264 121.300 0.029 0.000 2.358 81 W HA -0.214 4.468 4.660 0.038 0.000 0.303 81 W C 2.248 178.539 176.519 -0.380 0.000 1.208 81 W CA 2.173 59.355 57.345 -0.271 0.000 1.274 81 W CB -0.328 29.061 29.460 -0.119 0.000 1.138 81 W HN 0.049 nan 8.180 nan 0.000 0.515 82 T N 0.679 115.271 114.554 0.064 0.000 2.746 82 T HA -0.219 4.153 4.350 0.038 0.000 0.267 82 T C 1.943 176.359 174.700 -0.472 0.000 1.039 82 T CA 1.962 63.953 62.100 -0.182 0.000 1.142 82 T CB -0.870 68.047 68.868 0.081 0.000 0.866 82 T HN 0.275 nan 8.240 nan 0.000 0.444 83 A N 1.789 124.443 122.820 -0.276 0.000 1.902 83 A HA -0.146 4.197 4.320 0.038 0.000 0.217 83 A C 2.166 179.556 177.584 -0.322 0.000 1.181 83 A CA 2.025 53.962 52.037 -0.167 0.000 0.623 83 A CB -0.821 18.245 19.000 0.110 0.000 0.818 83 A HN 0.521 nan 8.150 nan 0.000 0.443 84 N N -0.533 117.855 118.700 -0.520 0.000 2.188 84 N HA -0.165 4.598 4.740 0.038 0.000 0.184 84 N C 1.670 176.708 175.510 -0.786 0.000 1.018 84 N CA 1.699 54.362 53.050 -0.645 0.000 0.858 84 N CB -0.162 37.722 38.487 -1.004 0.000 0.989 84 N HN 0.326 nan 8.380 nan 0.000 0.426 85 K N 0.798 120.528 120.400 -1.118 0.000 2.057 85 K HA 0.039 4.382 4.320 0.038 0.000 0.207 85 K C 1.754 177.817 176.600 -0.894 0.000 1.049 85 K CA 1.196 56.731 56.287 -1.252 0.000 0.931 85 K CB -0.506 30.816 32.500 -1.963 0.000 0.714 85 K HN 0.286 nan 8.250 nan 0.000 0.440 86 I N 0.749 120.830 120.570 -0.815 0.000 2.127 86 I HA -0.282 3.911 4.170 0.038 0.000 0.241 86 I C 2.145 178.066 176.117 -0.327 0.000 1.075 86 I CA 1.569 62.540 61.300 -0.549 0.000 1.334 86 I CB -0.486 37.051 38.000 -0.772 0.000 1.040 86 I HN 0.117 nan 8.210 nan 0.000 0.405 87 V N -2.692 117.025 119.914 -0.327 0.000 2.626 87 V HA -0.157 3.986 4.120 0.038 0.000 0.252 87 V C 2.203 178.151 176.094 -0.244 0.000 1.067 87 V CA 1.952 64.081 62.300 -0.286 0.000 1.081 87 V CB -0.585 30.892 31.823 -0.577 0.000 0.686 87 V HN 0.289 nan 8.190 nan 0.000 0.468 88 S N 0.561 116.085 115.700 -0.294 0.000 2.414 88 S HA -0.055 4.438 4.470 0.038 0.000 0.227 88 S C 1.499 176.005 174.600 -0.156 0.000 1.022 88 S CA 1.361 59.428 58.200 -0.222 0.000 0.958 88 S CB -0.272 62.741 63.200 -0.313 0.000 0.797 88 S HN 0.675 nan 8.310 nan 0.000 0.493 89 D N -0.376 119.922 120.400 -0.171 0.000 2.366 89 D HA 0.144 4.807 4.640 0.038 0.000 0.205 89 D C 0.107 176.385 176.300 -0.036 0.000 1.022 89 D CA -0.048 53.895 54.000 -0.095 0.000 0.868 89 D CB -0.058 40.692 40.800 -0.083 0.000 0.953 89 D HN 0.363 nan 8.370 nan 0.000 0.514 90 Y N 1.096 121.336 120.300 -0.099 0.000 2.620 90 Y HA 0.283 4.856 4.550 0.038 0.000 0.330 90 Y C 1.594 177.474 175.900 -0.033 0.000 1.186 90 Y CA 1.086 59.153 58.100 -0.055 0.000 1.467 90 Y CB 0.483 38.911 38.460 -0.054 0.000 1.262 90 Y HN 0.209 nan 8.280 nan 0.000 0.550 91 G N 4.239 112.509 108.800 -0.883 0.000 2.179 91 G HA2 -0.370 3.612 3.960 0.038 0.000 0.260 91 G HA3 -0.370 3.612 3.960 0.038 0.000 0.260 91 G C 0.890 175.639 174.900 -0.252 0.000 0.977 91 G CA 0.748 45.509 45.100 -0.565 0.000 0.641 91 G HN 0.732 nan 8.290 nan 0.000 0.533 92 K N -0.288 119.997 120.400 -0.192 0.000 2.410 92 K HA 0.208 4.551 4.320 0.038 0.000 0.204 92 K C 0.264 176.812 176.600 -0.086 0.000 1.268 92 K CA 0.372 56.596 56.287 -0.106 0.000 0.896 92 K CB 0.418 32.873 32.500 -0.075 0.000 1.401 92 K HN 0.178 nan 8.250 nan 0.000 0.479 93 D N 1.187 121.541 120.400 -0.075 0.000 2.295 93 D HA 0.145 4.808 4.640 0.038 0.000 0.248 93 D C -2.038 174.229 176.300 -0.056 0.000 1.154 93 D CA -2.306 51.673 54.000 -0.036 0.000 0.857 93 D CB 1.833 42.643 40.800 0.016 0.000 1.117 93 D HN -0.056 nan 8.370 nan 0.000 0.468 94 P HA -0.122 nan 4.420 nan 0.000 0.219 94 P C 1.170 178.450 177.300 -0.033 0.000 1.146 94 P CA 0.637 63.706 63.100 -0.052 0.000 0.808 94 P CB 0.279 31.956 31.700 -0.038 0.000 0.779 95 S N -0.969 114.722 115.700 -0.016 0.000 2.345 95 S HA -0.119 4.374 4.470 0.038 0.000 0.219 95 S C 1.797 176.404 174.600 0.012 0.000 1.031 95 S CA 0.749 58.944 58.200 -0.009 0.000 0.984 95 S CB -0.902 62.288 63.200 -0.018 0.000 0.874 95 S HN -0.063 nan 8.310 nan 0.000 0.451 96 I N 1.722 122.320 120.570 0.046 0.000 2.361 96 I HA -0.106 4.087 4.170 0.038 0.000 0.251 96 I C 2.152 178.341 176.117 0.121 0.000 1.133 96 I CA 1.591 62.953 61.300 0.103 0.000 1.413 96 I CB -0.824 37.291 38.000 0.192 0.000 1.073 96 I HN 0.290 nan 8.210 nan 0.000 0.424 97 T N -0.110 114.456 114.554 0.020 0.000 2.737 97 T HA -0.145 4.228 4.350 0.038 0.000 0.265 97 T C 2.037 176.780 174.700 0.072 0.000 1.038 97 T CA 1.784 63.856 62.100 -0.047 0.000 1.144 97 T CB -0.487 68.216 68.868 -0.274 0.000 0.866 97 T HN 0.592 nan 8.240 nan 0.000 0.434 98 S N 1.460 117.177 115.700 0.028 0.000 2.383 98 S HA 0.008 4.501 4.470 0.038 0.000 0.227 98 S C 2.092 176.724 174.600 0.053 0.000 1.026 98 S CA 0.625 58.846 58.200 0.034 0.000 0.981 98 S CB -0.753 62.451 63.200 0.006 0.000 0.818 98 S HN 0.448 nan 8.310 nan 0.000 0.472 99 I N 1.439 122.041 120.570 0.053 0.000 2.142 99 I HA -0.139 4.054 4.170 0.038 0.000 0.240 99 I C 2.455 178.617 176.117 0.075 0.000 1.078 99 I CA 1.322 62.651 61.300 0.048 0.000 1.343 99 I CB -0.361 37.655 38.000 0.028 0.000 1.046 99 I HN 0.258 nan 8.210 nan 0.000 0.405 100 L N 0.225 121.519 121.223 0.118 0.000 2.275 100 L HA -0.207 4.156 4.340 0.038 0.000 0.215 100 L C 1.787 178.725 176.870 0.112 0.000 1.119 100 L CA 0.960 55.866 54.840 0.110 0.000 0.790 100 L CB -0.490 41.637 42.059 0.114 0.000 0.919 100 L HN 0.276 nan 8.230 nan 0.000 0.443 101 D N -0.282 120.202 120.400 0.141 0.000 2.269 101 D HA -0.067 4.596 4.640 0.038 0.000 0.208 101 D C 1.992 178.335 176.300 0.072 0.000 0.963 101 D CA 1.182 55.248 54.000 0.111 0.000 0.864 101 D CB 0.285 41.145 40.800 0.100 0.000 0.936 101 D HN 0.319 nan 8.370 nan 0.000 0.505 102 A N -0.715 122.145 122.820 0.066 0.000 2.063 102 A HA 0.323 4.665 4.320 0.038 0.000 0.211 102 A C 0.736 178.361 177.584 0.068 0.000 1.177 102 A CA 0.373 52.444 52.037 0.057 0.000 0.759 102 A CB 0.342 19.369 19.000 0.045 0.000 0.857 102 A HN 0.130 nan 8.150 nan 0.000 0.468 103 L N -0.872 120.395 121.223 0.074 0.000 2.409 103 L HA 0.493 4.856 4.340 0.038 0.000 0.255 103 L C -1.555 175.360 176.870 0.074 0.000 1.027 103 L CA -0.946 53.950 54.840 0.093 0.000 0.834 103 L CB 1.745 43.868 42.059 0.107 0.000 1.426 103 L HN -0.107 nan 8.230 nan 0.000 0.411 104 D N 0.746 121.202 120.400 0.092 0.000 2.229 104 D HA 0.668 5.331 4.640 0.038 0.000 0.249 104 D C -0.787 175.504 176.300 -0.014 0.000 1.027 104 D CA 0.042 54.040 54.000 -0.003 0.000 0.923 104 D CB 2.032 42.822 40.800 -0.016 0.000 1.174 104 D HN 0.240 nan 8.370 nan 0.000 0.443 105 I N 1.440 121.943 120.570 -0.113 0.000 2.466 105 I HA 0.298 4.490 4.170 0.038 0.000 0.289 105 I C -0.907 175.127 176.117 -0.138 0.000 1.026 105 I CA -0.727 60.555 61.300 -0.030 0.000 1.078 105 I CB 1.253 39.232 38.000 -0.036 0.000 1.249 105 I HN 0.071 nan 8.210 nan 0.000 0.429 106 F N 6.852 126.862 119.950 0.100 0.000 2.444 106 F HA 0.518 5.068 4.527 0.038 0.000 0.342 106 F C -0.390 175.233 175.800 -0.295 0.000 1.121 106 F CA -0.736 57.257 58.000 -0.012 0.000 0.997 106 F CB 1.689 40.759 39.000 0.118 0.000 1.130 106 F HN 0.192 nan 8.300 nan 0.000 0.454 107 L N 5.864 127.022 121.223 -0.109 0.000 2.376 107 L HA 0.618 4.980 4.340 0.038 0.000 0.275 107 L C -1.761 174.942 176.870 -0.280 0.000 0.987 107 L CA -0.871 53.826 54.840 -0.237 0.000 0.828 107 L CB 1.459 43.518 42.059 0.001 0.000 1.249 107 L HN 0.506 nan 8.230 nan 0.000 0.409 108 L N 8.762 129.725 121.223 -0.433 0.000 2.297 108 L HA 0.643 5.006 4.340 0.038 0.000 0.277 108 L C -2.071 174.711 176.870 -0.146 0.000 1.040 108 L CA -1.765 52.922 54.840 -0.256 0.000 0.867 108 L CB 1.264 43.178 42.059 -0.241 0.000 1.244 108 L HN 0.455 nan 8.230 nan 0.000 0.433 109 P HA -0.044 nan 4.420 nan 0.000 0.219 109 P C -0.326 176.931 177.300 -0.072 0.000 1.150 109 P CA 0.874 63.938 63.100 -0.060 0.000 0.814 109 P CB 0.239 31.918 31.700 -0.035 0.000 0.787 110 V N -0.062 119.812 119.914 -0.066 0.000 2.327 110 V HA 0.131 4.274 4.120 0.038 0.000 0.272 110 V C 0.976 177.074 176.094 0.007 0.000 1.019 110 V CA -0.062 62.192 62.300 -0.076 0.000 0.814 110 V CB 0.579 32.333 31.823 -0.115 0.000 1.040 110 V HN -0.050 nan 8.190 nan 0.000 0.440 111 T N 1.548 116.127 114.554 0.041 0.000 2.995 111 T HA -0.045 4.328 4.350 0.038 0.000 0.269 111 T C 1.066 175.840 174.700 0.124 0.000 1.091 111 T CA 1.228 63.393 62.100 0.108 0.000 1.128 111 T CB -0.149 68.809 68.868 0.150 0.000 0.891 111 T HN 0.515 nan 8.240 nan 0.000 0.492 112 N N 1.269 120.045 118.700 0.128 0.000 2.844 112 N HA 0.208 4.971 4.740 0.038 0.000 0.268 112 N C -2.039 173.594 175.510 0.205 0.000 1.574 112 N CA -2.324 50.831 53.050 0.175 0.000 0.838 112 N CB 1.347 39.960 38.487 0.209 0.000 1.177 112 N HN -0.009 nan 8.380 nan 0.000 0.495 113 P HA -0.067 nan 4.420 nan 0.000 0.217 113 P C 0.297 177.739 177.300 0.237 0.000 1.150 113 P CA 1.079 64.294 63.100 0.192 0.000 0.832 113 P CB 0.647 32.426 31.700 0.131 0.000 0.787 114 D N 0.299 120.826 120.400 0.211 0.000 2.097 114 D HA -0.094 4.569 4.640 0.038 0.000 0.197 114 D C 2.421 178.867 176.300 0.244 0.000 0.984 114 D CA 1.748 55.867 54.000 0.199 0.000 0.826 114 D CB -1.256 39.651 40.800 0.178 0.000 0.973 114 D HN 0.203 nan 8.370 nan 0.000 0.460 115 G N -0.348 108.642 108.800 0.316 0.000 2.422 115 G HA2 -0.309 3.674 3.960 0.038 0.000 0.218 115 G HA3 -0.309 3.674 3.960 0.038 0.000 0.218 115 G C 1.594 176.794 174.900 0.500 0.000 1.146 115 G CA 0.529 45.910 45.100 0.469 0.000 0.769 115 G HN 0.238 nan 8.290 nan 0.000 0.547 116 Y N 1.186 121.658 120.300 0.286 0.000 2.145 116 Y HA -0.118 4.456 4.550 0.040 0.000 0.286 116 Y C 2.906 178.923 175.900 0.194 0.000 1.145 116 Y CA 1.365 59.604 58.100 0.232 0.000 1.148 116 Y CB -0.450 38.078 38.460 0.112 0.000 0.981 116 Y HN 0.040 nan 8.280 nan 0.000 0.507 117 V N -0.247 119.774 119.914 0.178 0.000 2.332 117 V HA -0.325 3.818 4.120 0.038 0.000 0.248 117 V C 2.207 178.344 176.094 0.072 0.000 1.055 117 V CA 2.177 64.519 62.300 0.069 0.000 1.038 117 V CB -0.997 30.900 31.823 0.122 0.000 0.651 117 V HN 0.468 nan 8.190 nan 0.000 0.450 118 F N 1.715 121.658 119.950 -0.011 0.000 2.171 118 F HA -0.198 4.327 4.527 -0.005 0.000 0.300 118 F C 2.692 178.487 175.800 -0.010 0.000 1.090 118 F CA 1.658 59.611 58.000 -0.079 0.000 1.293 118 F CB -0.300 38.546 39.000 -0.256 0.000 1.013 118 F HN 0.270 nan 8.300 nan 0.000 0.486 119 S N -0.852 114.970 115.700 0.204 0.000 2.453 119 S HA -0.158 4.335 4.470 0.038 0.000 0.231 119 S C 1.707 176.396 174.600 0.149 0.000 1.005 119 S CA 0.956 59.285 58.200 0.216 0.000 0.949 119 S CB -0.477 62.988 63.200 0.442 0.000 0.774 119 S HN 0.613 nan 8.310 nan 0.000 0.510 120 Q N 0.685 120.508 119.800 0.039 0.000 2.297 120 Q HA 0.024 4.387 4.340 0.038 0.000 0.203 120 Q C 2.306 178.275 176.000 -0.052 0.000 0.931 120 Q CA 1.482 57.300 55.803 0.026 0.000 0.885 120 Q CB -0.038 28.580 28.738 -0.200 0.000 0.991 120 Q HN 0.894 nan 8.270 nan 0.000 0.498 121 T N -1.840 112.636 114.554 -0.129 0.000 3.033 121 T HA 0.097 4.470 4.350 0.038 0.000 0.248 121 T C 1.751 176.292 174.700 -0.265 0.000 1.040 121 T CA 0.667 62.672 62.100 -0.159 0.000 1.133 121 T CB 0.240 69.031 68.868 -0.128 0.000 0.895 121 T HN -0.086 nan 8.240 nan 0.000 0.465 122 K N 1.137 121.230 120.400 -0.512 0.000 2.362 122 K HA 0.357 4.700 4.320 0.038 0.000 0.203 122 K C -0.144 176.137 176.600 -0.533 0.000 1.198 122 K CA 0.116 56.008 56.287 -0.657 0.000 0.908 122 K CB 0.643 32.423 32.500 -1.200 0.000 1.236 122 K HN 0.294 nan 8.250 nan 0.000 0.487 123 N N 0.381 118.742 118.700 -0.565 0.000 2.558 123 N HA 0.159 4.922 4.740 0.038 0.000 0.285 123 N C -0.235 175.286 175.510 0.018 0.000 1.112 123 N CA -0.202 52.756 53.050 -0.153 0.000 0.857 123 N CB 1.434 39.952 38.487 0.052 0.000 1.376 123 N HN -0.046 nan 8.380 nan 0.000 0.526 124 R N 3.147 123.629 120.500 -0.029 0.000 2.200 124 R HA 0.101 4.463 4.340 0.038 0.000 0.234 124 R C 1.023 177.284 176.300 -0.064 0.000 1.127 124 R CA 1.644 57.693 56.100 -0.085 0.000 0.989 124 R CB -0.021 30.167 30.300 -0.188 0.000 0.869 124 R HN 0.592 nan 8.270 nan 0.000 0.459 125 M N -0.809 118.808 119.600 0.028 0.000 2.495 125 M HA 0.049 4.551 4.480 0.038 0.000 0.237 125 M C -0.042 176.297 176.300 0.065 0.000 1.131 125 M CA -0.289 55.015 55.300 0.007 0.000 1.032 125 M CB -0.691 31.926 32.600 0.028 0.000 1.513 125 M HN 0.181 nan 8.290 nan 0.000 0.488 126 W N 3.396 124.729 121.300 0.055 0.000 2.193 126 W HA -0.005 4.679 4.660 0.039 0.000 0.338 126 W C 1.048 177.617 176.519 0.083 0.000 1.310 126 W CA 0.758 58.184 57.345 0.134 0.000 1.243 126 W CB 0.579 30.249 29.460 0.350 0.000 1.165 126 W HN 0.378 nan 8.180 nan 0.000 0.566 127 R N 2.318 122.460 120.500 -0.596 0.000 2.492 127 R HA 0.191 4.554 4.340 0.038 0.000 0.219 127 R C 0.167 176.354 176.300 -0.189 0.000 0.886 127 R CA -0.285 55.648 56.100 -0.278 0.000 1.003 127 R CB 0.224 30.327 30.300 -0.328 0.000 1.345 127 R HN 0.205 nan 8.270 nan 0.000 0.631 128 K N 1.810 121.865 120.400 -0.575 0.000 2.273 128 K HA 0.154 4.497 4.320 0.038 0.000 0.240 128 K C 0.320 177.087 176.600 0.278 0.000 1.056 128 K CA 0.252 56.458 56.287 -0.135 0.000 0.910 128 K CB 0.634 32.986 32.500 -0.247 0.000 1.196 128 K HN 0.141 nan 8.250 nan 0.000 0.509 129 T N -1.040 113.667 114.554 0.255 0.000 2.753 129 T HA 0.207 4.580 4.350 0.038 0.000 0.309 129 T C 0.765 175.633 174.700 0.280 0.000 1.043 129 T CA -0.520 61.730 62.100 0.250 0.000 0.964 129 T CB 0.480 69.418 68.868 0.118 0.000 1.206 129 T HN 0.351 nan 8.240 nan 0.000 0.528 130 R N 0.470 121.013 120.500 0.072 0.000 2.662 130 R HA 0.267 4.630 4.340 0.038 0.000 0.396 130 R C 0.493 176.562 176.300 -0.385 0.000 1.096 130 R CA -0.248 55.790 56.100 -0.105 0.000 1.081 130 R CB -0.175 30.045 30.300 -0.133 0.000 1.382 130 R HN 0.851 nan 8.270 nan 0.000 0.580 131 S N 0.653 116.002 115.700 -0.585 0.000 2.579 131 S HA 0.206 4.699 4.470 0.038 0.000 0.275 131 S C 0.267 174.398 174.600 -0.781 0.000 1.345 131 S CA -0.506 56.859 58.200 -1.391 0.000 1.031 131 S CB 1.650 64.353 63.200 -0.828 0.000 0.892 131 S HN 0.035 nan 8.310 nan 0.000 0.529 132 K N 1.960 121.898 120.400 -0.770 0.000 2.234 132 K HA 0.452 4.795 4.320 0.038 0.000 0.277 132 K C -1.205 175.354 176.600 -0.068 0.000 1.038 132 K CA -0.576 55.598 56.287 -0.189 0.000 0.888 132 K CB 0.765 33.298 32.500 0.056 0.000 1.091 132 K HN 0.538 nan 8.250 nan 0.000 0.467 133 V N 4.329 124.224 119.914 -0.031 0.000 2.461 133 V HA 0.152 4.295 4.120 0.038 0.000 0.275 133 V C -0.250 175.859 176.094 0.026 0.000 1.047 133 V CA -0.578 61.733 62.300 0.019 0.000 0.955 133 V CB 1.402 33.239 31.823 0.024 0.000 0.988 133 V HN 0.880 nan 8.190 nan 0.000 0.471 134 S N 4.214 119.940 115.700 0.044 0.000 2.457 134 S HA 0.409 4.902 4.470 0.038 0.000 0.294 134 S C 1.127 175.744 174.600 0.027 0.000 1.201 134 S CA 0.479 58.703 58.200 0.040 0.000 1.112 134 S CB 0.160 63.389 63.200 0.047 0.000 1.018 134 S HN 1.463 nan 8.310 nan 0.000 0.511 135 G N 1.992 110.802 108.800 0.016 0.000 2.134 135 G HA2 -0.184 3.799 3.960 0.038 0.000 0.209 135 G HA3 -0.184 3.799 3.960 0.038 0.000 0.209 135 G C 0.000 174.895 174.900 -0.009 0.000 0.993 135 G CA 0.031 45.135 45.100 0.007 0.000 0.669 135 G HN 0.845 nan 8.290 nan 0.000 0.519 136 S N -0.798 114.893 115.700 -0.015 0.000 2.548 136 S HA 0.598 5.091 4.470 0.038 0.000 0.276 136 S C 0.894 175.477 174.600 -0.028 0.000 1.129 136 S CA -0.172 58.006 58.200 -0.037 0.000 0.931 136 S CB 1.098 64.254 63.200 -0.073 0.000 1.068 136 S HN 1.308 nan 8.310 nan 0.000 0.480 137 L N 1.721 122.928 121.223 -0.026 0.000 2.612 137 L HA 0.547 4.910 4.340 0.038 0.000 0.230 137 L C 0.144 177.004 176.870 -0.017 0.000 1.140 137 L CA -0.173 54.658 54.840 -0.016 0.000 0.896 137 L CB -0.474 41.579 42.059 -0.009 0.000 1.065 137 L HN 0.385 nan 8.230 nan 0.000 0.447 138 c N 0.396 118.978 118.600 -0.031 0.000 2.364 138 c HA 0.687 5.280 4.570 0.038 0.000 0.356 138 c C 0.529 174.613 174.090 -0.009 0.000 1.201 138 c CA -0.445 55.873 56.329 -0.018 0.000 2.227 138 c CB 1.706 44.181 42.510 -0.059 0.000 2.387 138 c HN 0.251 nan 8.230 nan 0.000 0.546 139 V N 2.264 122.210 119.914 0.053 0.000 2.628 139 V HA 0.905 5.048 4.120 0.038 0.000 0.306 139 V C 0.433 176.648 176.094 0.203 0.000 1.045 139 V CA 0.511 62.843 62.300 0.055 0.000 0.905 139 V CB 1.056 32.843 31.823 -0.061 0.000 0.997 139 V HN 1.448 nan 8.190 nan 0.000 0.436 140 G N 2.697 111.567 108.800 0.115 0.000 2.758 140 G HA2 0.078 4.061 3.960 0.038 0.000 0.686 140 G HA3 0.078 4.061 3.960 0.038 0.000 0.686 140 G C -1.162 173.854 174.900 0.193 0.000 1.389 140 G CA -0.298 44.905 45.100 0.172 0.000 0.845 140 G HN 1.050 nan 8.290 nan 0.000 0.572 141 V N 1.078 121.074 119.914 0.137 0.000 2.876 141 V HA 0.556 4.699 4.120 0.038 0.000 0.312 141 V C -0.298 175.847 176.094 0.086 0.000 1.085 141 V CA -0.460 61.904 62.300 0.107 0.000 0.945 141 V CB 2.002 33.823 31.823 -0.004 0.000 1.017 141 V HN 1.019 nan 8.190 nan 0.000 0.428 142 D N 5.710 126.161 120.400 0.086 0.000 2.344 142 D HA 0.173 4.836 4.640 0.038 0.000 0.253 142 D C -1.238 175.186 176.300 0.207 0.000 1.255 142 D CA -1.827 52.267 54.000 0.158 0.000 0.894 142 D CB 1.755 42.645 40.800 0.149 0.000 1.067 142 D HN 0.250 nan 8.370 nan 0.000 0.492 143 P HA -0.139 nan 4.420 nan 0.000 0.223 143 P C 0.647 178.176 177.300 0.381 0.000 1.144 143 P CA 0.634 63.863 63.100 0.215 0.000 0.783 143 P CB 0.351 32.158 31.700 0.179 0.000 0.771 144 N N -0.350 118.579 118.700 0.382 0.000 2.313 144 N HA 0.050 4.813 4.740 0.038 0.000 0.207 144 N C 1.038 176.782 175.510 0.391 0.000 1.141 144 N CA 0.035 53.337 53.050 0.420 0.000 0.830 144 N CB -0.223 38.453 38.487 0.316 0.000 1.008 144 N HN 0.001 nan 8.380 nan 0.000 0.481 145 R N -1.290 119.434 120.500 0.373 0.000 2.549 145 R HA 0.249 4.612 4.340 0.038 0.000 0.361 145 R C 0.657 177.165 176.300 0.345 0.000 0.969 145 R CA -0.077 56.196 56.100 0.288 0.000 1.158 145 R CB 0.183 30.594 30.300 0.185 0.000 1.456 145 R HN 0.158 nan 8.270 nan 0.000 0.540 146 N N -0.049 118.882 118.700 0.384 0.000 2.299 146 N HA 0.009 4.772 4.740 0.038 0.000 0.187 146 N C -0.466 175.108 175.510 0.106 0.000 1.099 146 N CA 0.006 53.217 53.050 0.268 0.000 0.867 146 N CB 0.429 38.920 38.487 0.007 0.000 0.974 146 N HN 0.014 nan 8.380 nan 0.000 0.477 147 W N 1.227 122.579 121.300 0.087 0.000 2.129 147 W HA 0.171 4.853 4.660 0.037 0.000 0.349 147 W C 0.668 177.203 176.519 0.027 0.000 1.279 147 W CA -0.495 56.824 57.345 -0.043 0.000 1.306 147 W CB 0.124 29.578 29.460 -0.010 0.000 1.140 147 W HN -0.068 nan 8.180 nan 0.000 0.613 148 D N 1.478 121.970 120.400 0.152 0.000 2.608 148 D HA 0.374 5.037 4.640 0.038 0.000 0.224 148 D C -0.840 175.623 176.300 0.271 0.000 1.123 148 D CA 0.191 54.284 54.000 0.156 0.000 1.030 148 D CB -0.630 40.228 40.800 0.097 0.000 1.093 148 D HN 0.363 nan 8.370 nan 0.000 0.497 149 A N 1.118 124.028 122.820 0.150 0.000 2.768 149 A HA 0.574 4.917 4.320 0.038 0.000 0.299 149 A C 0.894 178.163 177.584 -0.525 0.000 1.171 149 A CA -0.293 51.654 52.037 -0.151 0.000 0.759 149 A CB 0.454 19.520 19.000 0.110 0.000 1.267 149 A HN 0.429 nan 8.150 nan 0.000 0.421 150 G N 0.907 109.302 108.800 -0.675 0.000 2.249 150 G HA2 -0.226 3.757 3.960 0.038 0.000 0.273 150 G HA3 -0.226 3.757 3.960 0.038 0.000 0.273 150 G C 0.096 174.884 174.900 -0.188 0.000 1.036 150 G CA 0.416 45.210 45.100 -0.510 0.000 0.824 150 G HN 1.688 nan 8.290 nan 0.000 0.504 151 F N 0.724 120.552 119.950 -0.203 0.000 2.623 151 F HA 0.368 4.916 4.527 0.036 0.000 0.383 151 F C 1.603 177.264 175.800 -0.232 0.000 1.077 151 F CA 1.582 59.480 58.000 -0.171 0.000 1.268 151 F CB 0.463 39.375 39.000 -0.148 0.000 1.053 151 F HN 1.105 nan 8.300 nan 0.000 0.571 152 G N 3.435 111.421 108.800 -1.357 0.000 2.234 152 G HA2 -0.241 3.742 3.960 0.038 0.000 0.260 152 G HA3 -0.241 3.742 3.960 0.038 0.000 0.260 152 G C 0.664 175.297 174.900 -0.446 0.000 0.987 152 G CA 0.132 44.534 45.100 -1.164 0.000 0.625 152 G HN 1.292 nan 8.290 nan 0.000 0.532 153 G N 0.753 109.384 108.800 -0.280 0.000 2.611 153 G HA2 0.557 4.540 3.960 0.038 0.000 0.273 153 G HA3 0.557 4.540 3.960 0.038 0.000 0.273 153 G C -1.460 173.397 174.900 -0.071 0.000 1.305 153 G CA -0.172 44.855 45.100 -0.122 0.000 1.010 153 G HN 0.333 nan 8.290 nan 0.000 0.509 154 P HA 0.140 nan 4.420 nan 0.000 0.265 154 P C 0.554 177.843 177.300 -0.019 0.000 1.187 154 P CA 1.415 64.504 63.100 -0.017 0.000 0.766 154 P CB 0.793 32.480 31.700 -0.022 0.000 0.820 155 G N 0.376 109.178 108.800 0.003 0.000 2.145 155 G HA2 0.183 4.166 3.960 0.038 0.000 0.176 155 G HA3 0.183 4.166 3.960 0.038 0.000 0.176 155 G C -0.084 174.835 174.900 0.032 0.000 1.013 155 G CA -0.061 45.047 45.100 0.013 0.000 0.689 155 G HN 0.906 nan 8.290 nan 0.000 0.506 156 A N -1.401 121.444 122.820 0.042 0.000 2.608 156 A HA 0.959 5.302 4.320 0.038 0.000 0.292 156 A C -0.313 177.319 177.584 0.081 0.000 1.066 156 A CA 0.513 52.592 52.037 0.069 0.000 0.676 156 A CB 1.130 20.180 19.000 0.084 0.000 1.277 156 A HN 1.816 nan 8.150 nan 0.000 0.413 157 S N -0.408 115.316 115.700 0.041 0.000 2.537 157 S HA 0.595 5.088 4.470 0.038 0.000 0.301 157 S C 0.870 175.386 174.600 -0.141 0.000 1.092 157 S CA 0.269 58.470 58.200 0.002 0.000 1.048 157 S CB 1.286 64.491 63.200 0.008 0.000 1.053 157 S HN 1.634 nan 8.310 nan 0.000 0.501 158 S N 2.711 118.365 115.700 -0.076 0.000 2.556 158 S HA 0.147 4.640 4.470 0.038 0.000 0.216 158 S C 0.402 174.973 174.600 -0.048 0.000 0.970 158 S CA -0.379 57.771 58.200 -0.083 0.000 0.912 158 S CB -0.492 62.769 63.200 0.102 0.000 0.790 158 S HN 0.677 nan 8.310 nan 0.000 0.504 159 N N 3.173 121.807 118.700 -0.109 0.000 2.411 159 N HA 0.302 5.065 4.740 0.038 0.000 0.259 159 N C -2.166 173.020 175.510 -0.540 0.000 1.103 159 N CA -2.248 50.663 53.050 -0.232 0.000 0.954 159 N CB 1.258 39.667 38.487 -0.129 0.000 1.085 159 N HN -0.089 nan 8.380 nan 0.000 0.485 160 P HA -0.061 nan 4.420 nan 0.000 0.219 160 P C 0.461 177.456 177.300 -0.509 0.000 1.146 160 P CA 1.036 63.409 63.100 -1.211 0.000 0.808 160 P CB 0.218 31.496 31.700 -0.703 0.000 0.779 161 c N -1.857 116.567 118.600 -0.294 0.000 2.626 161 c HA 0.226 4.819 4.570 0.038 0.000 0.266 161 c C 1.428 175.459 174.090 -0.097 0.000 1.317 161 c CA -0.212 56.035 56.329 -0.136 0.000 1.716 161 c CB -1.708 40.747 42.510 -0.092 0.000 1.819 161 c HN 0.205 nan 8.230 nan 0.000 0.578 162 S N 0.771 116.404 115.700 -0.111 0.000 2.586 162 S HA 0.166 4.659 4.470 0.038 0.000 0.274 162 S C 0.668 175.237 174.600 -0.051 0.000 1.281 162 S CA -0.213 57.951 58.200 -0.061 0.000 1.035 162 S CB 0.587 63.765 63.200 -0.037 0.000 0.962 162 S HN 0.339 nan 8.310 nan 0.000 0.512 163 D N 2.067 122.418 120.400 -0.083 0.000 2.363 163 D HA 0.122 4.784 4.640 0.038 0.000 0.220 163 D C 0.646 176.899 176.300 -0.078 0.000 0.994 163 D CA 0.665 54.579 54.000 -0.143 0.000 0.890 163 D CB 0.162 40.851 40.800 -0.185 0.000 0.906 163 D HN 0.420 nan 8.370 nan 0.000 0.530 164 S N -0.357 115.333 115.700 -0.016 0.000 2.601 164 S HA 0.034 4.527 4.470 0.038 0.000 0.244 164 S C 0.069 174.706 174.600 0.060 0.000 1.001 164 S CA -0.620 57.592 58.200 0.021 0.000 0.984 164 S CB 0.162 63.371 63.200 0.015 0.000 0.842 164 S HN 0.224 nan 8.310 nan 0.000 0.474 165 Y N 4.046 124.289 120.300 -0.094 0.000 2.632 165 Y HA 0.039 4.615 4.550 0.043 0.000 0.329 165 Y C 1.350 177.200 175.900 -0.082 0.000 1.174 165 Y CA -0.551 57.452 58.100 -0.161 0.000 1.469 165 Y CB 0.203 38.581 38.460 -0.136 0.000 1.242 165 Y HN 0.413 nan 8.280 nan 0.000 0.540 166 H N 3.279 122.128 119.070 -0.369 0.000 2.547 166 H HA 0.403 4.984 4.556 0.042 0.000 0.272 166 H C 0.957 176.035 175.328 -0.417 0.000 0.989 166 H CA -0.192 55.642 56.048 -0.357 0.000 1.214 166 H CB -0.393 29.101 29.762 -0.446 0.000 1.389 166 H HN 0.889 nan 8.280 nan 0.000 0.577 167 G N 0.313 108.425 108.800 -1.147 0.000 2.662 167 G HA2 -0.183 3.799 3.960 0.038 0.000 0.686 167 G HA3 -0.183 3.799 3.960 0.038 0.000 0.686 167 G C -1.857 173.037 174.900 -0.010 0.000 1.271 167 G CA -0.448 44.291 45.100 -0.603 0.000 0.816 167 G HN 0.210 nan 8.290 nan 0.000 0.608 168 P HA 0.037 nan 4.420 nan 0.000 0.220 168 P C 0.795 178.199 177.300 0.172 0.000 1.148 168 P CA 1.981 65.202 63.100 0.201 0.000 0.803 168 P CB 0.041 31.822 31.700 0.136 0.000 0.782 169 S N -2.485 113.222 115.700 0.011 0.000 2.611 169 S HA 0.643 5.136 4.470 0.038 0.000 0.268 169 S C -0.864 173.190 174.600 -0.910 0.000 1.156 169 S CA -0.856 57.142 58.200 -0.337 0.000 0.817 169 S CB 1.073 64.141 63.200 -0.221 0.000 1.122 169 S HN 0.204 nan 8.310 nan 0.000 0.466 170 A N 1.538 123.459 122.820 -1.499 0.000 2.520 170 A HA 0.530 4.873 4.320 0.038 0.000 0.245 170 A C 0.753 177.958 177.584 -0.631 0.000 1.072 170 A CA 0.022 51.289 52.037 -1.284 0.000 0.761 170 A CB -0.962 17.472 19.000 -0.944 0.000 1.004 170 A HN 1.293 nan 8.150 nan 0.000 0.499 171 N N 0.678 119.058 118.700 -0.534 0.000 2.776 171 N HA -0.206 4.557 4.740 0.038 0.000 0.250 171 N C 1.092 176.401 175.510 -0.334 0.000 1.112 171 N CA 1.389 54.154 53.050 -0.475 0.000 0.733 171 N CB -1.830 36.381 38.487 -0.460 0.000 1.097 171 N HN 1.023 nan 8.380 nan 0.000 0.558 172 S N -1.435 114.097 115.700 -0.281 0.000 2.428 172 S HA -0.064 4.429 4.470 0.038 0.000 0.230 172 S C 0.597 175.129 174.600 -0.113 0.000 1.014 172 S CA 0.485 58.586 58.200 -0.166 0.000 0.957 172 S CB 0.290 63.420 63.200 -0.116 0.000 0.784 172 S HN 0.196 nan 8.310 nan 0.000 0.499 173 E N 2.387 122.501 120.200 -0.144 0.000 2.259 173 E HA 0.194 4.567 4.350 0.038 0.000 0.281 173 E C 1.506 178.044 176.600 -0.103 0.000 1.037 173 E CA 0.038 56.386 56.400 -0.085 0.000 0.854 173 E CB 1.477 31.126 29.700 -0.084 0.000 1.051 173 E HN 0.277 nan 8.360 nan 0.000 0.409 174 V N 1.254 121.160 119.914 -0.014 0.000 2.469 174 V HA -0.291 3.852 4.120 0.038 0.000 0.251 174 V C 1.457 177.521 176.094 -0.050 0.000 1.064 174 V CA 1.545 63.829 62.300 -0.027 0.000 1.066 174 V CB -0.498 31.343 31.823 0.029 0.000 0.667 174 V HN 0.386 nan 8.190 nan 0.000 0.461 175 E N 0.959 121.147 120.200 -0.020 0.000 2.077 175 E HA -0.098 4.275 4.350 0.038 0.000 0.193 175 E C 2.178 178.720 176.600 -0.097 0.000 0.989 175 E CA 1.661 58.057 56.400 -0.007 0.000 0.800 175 E CB -0.589 29.142 29.700 0.052 0.000 0.746 175 E HN 0.541 nan 8.360 nan 0.000 0.452 176 V N 0.753 120.524 119.914 -0.238 0.000 2.379 176 V HA -0.201 3.942 4.120 0.038 0.000 0.245 176 V C 2.175 177.907 176.094 -0.604 0.000 1.044 176 V CA 1.583 63.537 62.300 -0.576 0.000 1.036 176 V CB -0.371 30.938 31.823 -0.858 0.000 0.664 176 V HN 0.131 nan 8.190 nan 0.000 0.453 177 K N 0.905 121.054 120.400 -0.418 0.000 2.103 177 K HA -0.148 4.195 4.320 0.038 0.000 0.207 177 K C 2.284 178.738 176.600 -0.243 0.000 1.048 177 K CA 1.956 58.038 56.287 -0.342 0.000 0.930 177 K CB -0.662 31.701 32.500 -0.229 0.000 0.716 177 K HN 0.411 nan 8.250 nan 0.000 0.444 178 S N 0.386 115.990 115.700 -0.160 0.000 2.359 178 S HA -0.104 4.389 4.470 0.038 0.000 0.224 178 S C 1.885 176.450 174.600 -0.059 0.000 1.035 178 S CA 1.562 59.720 58.200 -0.070 0.000 1.018 178 S CB -0.355 62.833 63.200 -0.020 0.000 0.876 178 S HN 0.297 nan 8.310 nan 0.000 0.448 179 I N 0.949 121.449 120.570 -0.117 0.000 2.202 179 I HA -0.136 4.057 4.170 0.038 0.000 0.242 179 I C 2.226 178.242 176.117 -0.169 0.000 1.091 179 I CA 0.894 62.113 61.300 -0.135 0.000 1.368 179 I CB -0.608 37.380 38.000 -0.021 0.000 1.058 179 I HN 0.137 nan 8.210 nan 0.000 0.410 180 V N 1.049 120.751 119.914 -0.354 0.000 2.287 180 V HA -0.319 3.824 4.120 0.038 0.000 0.248 180 V C 2.099 178.075 176.094 -0.198 0.000 1.053 180 V CA 2.135 64.158 62.300 -0.462 0.000 1.027 180 V CB -0.681 30.688 31.823 -0.757 0.000 0.646 180 V HN 0.408 nan 8.190 nan 0.000 0.447 181 D N -0.736 119.576 120.400 -0.145 0.000 2.117 181 D HA -0.163 4.500 4.640 0.038 0.000 0.198 181 D C 1.853 178.149 176.300 -0.007 0.000 0.982 181 D CA 1.230 55.193 54.000 -0.063 0.000 0.828 181 D CB -0.337 40.435 40.800 -0.047 0.000 0.967 181 D HN 0.476 nan 8.370 nan 0.000 0.464 182 F N 1.366 121.253 119.950 -0.104 0.000 2.102 182 F HA -0.132 4.419 4.527 0.038 0.000 0.298 182 F C 2.109 177.874 175.800 -0.058 0.000 1.105 182 F CA 1.188 59.140 58.000 -0.081 0.000 1.239 182 F CB -0.272 38.661 39.000 -0.111 0.000 0.991 182 F HN -0.131 nan 8.300 nan 0.000 0.474 183 I N 0.368 120.876 120.570 -0.104 0.000 2.226 183 I HA -0.303 3.890 4.170 0.038 0.000 0.245 183 I C 2.324 178.415 176.117 -0.044 0.000 1.100 183 I CA 1.505 62.747 61.300 -0.096 0.000 1.374 183 I CB -0.507 37.561 38.000 0.113 0.000 1.057 183 I HN 0.127 nan 8.210 nan 0.000 0.413 184 K N 0.229 120.607 120.400 -0.035 0.000 2.097 184 K HA -0.085 4.258 4.320 0.038 0.000 0.205 184 K C 2.309 178.926 176.600 0.029 0.000 1.050 184 K CA 1.402 57.721 56.287 0.055 0.000 0.938 184 K CB -0.105 32.419 32.500 0.040 0.000 0.718 184 K HN 0.161 nan 8.250 nan 0.000 0.442 185 S N 0.035 115.697 115.700 -0.064 0.000 2.387 185 S HA -0.146 4.347 4.470 0.038 0.000 0.226 185 S C 1.782 176.301 174.600 -0.136 0.000 1.026 185 S CA 0.746 58.892 58.200 -0.090 0.000 0.972 185 S CB -0.299 62.839 63.200 -0.103 0.000 0.814 185 S HN 0.369 nan 8.310 nan 0.000 0.477 186 H N 0.914 119.769 119.070 -0.357 0.000 2.293 186 H HA -0.088 4.491 4.556 0.038 0.000 0.300 186 H C 1.984 177.237 175.328 -0.126 0.000 1.082 186 H CA 1.890 57.731 56.048 -0.344 0.000 1.308 186 H CB -0.605 28.796 29.762 -0.600 0.000 1.375 186 H HN 0.508 nan 8.280 nan 0.000 0.495 187 G N 0.584 109.455 108.800 0.120 0.000 2.245 187 G HA2 -0.312 3.670 3.960 0.038 0.000 0.264 187 G HA3 -0.312 3.670 3.960 0.038 0.000 0.264 187 G C 0.970 175.975 174.900 0.174 0.000 0.985 187 G CA 0.738 45.913 45.100 0.125 0.000 0.625 187 G HN 0.508 nan 8.290 nan 0.000 0.536 188 K N 0.113 120.747 120.400 0.389 0.000 2.792 188 K HA 0.456 4.799 4.320 0.038 0.000 0.207 188 K C 0.121 176.894 176.600 0.287 0.000 1.103 188 K CA -0.306 56.159 56.287 0.296 0.000 1.048 188 K CB 1.747 34.390 32.500 0.237 0.000 0.777 188 K HN 0.180 nan 8.250 nan 0.000 0.468 189 V N 2.343 122.385 119.914 0.213 0.000 2.455 189 V HA 0.063 4.205 4.120 0.038 0.000 0.273 189 V C 0.953 177.179 176.094 0.220 0.000 1.045 189 V CA 0.071 62.472 62.300 0.169 0.000 0.976 189 V CB 1.062 32.992 31.823 0.178 0.000 0.993 189 V HN 0.245 nan 8.190 nan 0.000 0.475 190 K N 3.158 123.710 120.400 0.253 0.000 2.348 190 K HA 0.436 4.779 4.320 0.038 0.000 0.194 190 K C 0.411 177.337 176.600 0.544 0.000 1.052 190 K CA 0.523 57.001 56.287 0.318 0.000 1.004 190 K CB 1.097 33.717 32.500 0.200 0.000 0.873 190 K HN 0.691 nan 8.250 nan 0.000 0.523 191 A N 0.831 123.949 122.820 0.496 0.000 2.515 191 A HA 0.698 5.041 4.320 0.038 0.000 0.298 191 A C -1.812 176.126 177.584 0.589 0.000 1.059 191 A CA -0.601 51.773 52.037 0.562 0.000 0.698 191 A CB 1.239 20.537 19.000 0.496 0.000 1.289 191 A HN 0.099 nan 8.150 nan 0.000 0.404 192 F N 2.141 122.354 119.950 0.438 0.000 2.612 192 F HA 0.725 5.274 4.527 0.037 0.000 0.332 192 F C -1.324 174.756 175.800 0.467 0.000 1.167 192 F CA -0.742 57.545 58.000 0.479 0.000 0.970 192 F CB 1.153 40.361 39.000 0.345 0.000 1.234 192 F HN 0.427 nan 8.300 nan 0.000 0.453 193 I N 7.285 128.094 120.570 0.398 0.000 2.465 193 I HA 0.446 4.639 4.170 0.038 0.000 0.291 193 I C -1.250 175.021 176.117 0.257 0.000 1.014 193 I CA -0.852 60.699 61.300 0.419 0.000 1.093 193 I CB 1.968 40.169 38.000 0.335 0.000 1.267 193 I HN 0.423 nan 8.210 nan 0.000 0.431 194 I N 7.197 128.009 120.570 0.403 0.000 2.465 194 I HA 0.475 4.667 4.170 0.038 0.000 0.291 194 I C -1.079 175.254 176.117 0.360 0.000 1.014 194 I CA -0.852 60.645 61.300 0.327 0.000 1.093 194 I CB 1.867 40.141 38.000 0.455 0.000 1.267 194 I HN 0.470 nan 8.210 nan 0.000 0.431 195 L N 7.747 129.073 121.223 0.172 0.000 2.295 195 L HA 0.522 4.885 4.340 0.038 0.000 0.285 195 L C -0.155 176.761 176.870 0.076 0.000 1.035 195 L CA -0.538 54.418 54.840 0.194 0.000 0.806 195 L CB 1.210 43.325 42.059 0.094 0.000 1.214 195 L HN 0.545 nan 8.230 nan 0.000 0.426 196 H N 1.068 120.322 119.070 0.305 0.000 2.959 196 H HA 0.666 5.244 4.556 0.037 0.000 0.296 196 H C -0.909 174.622 175.328 0.338 0.000 1.421 196 H CA -0.687 55.556 56.048 0.325 0.000 1.206 196 H CB 2.419 32.376 29.762 0.324 0.000 1.891 196 H HN 0.600 nan 8.280 nan 0.000 0.573 197 S N 0.018 116.033 115.700 0.526 0.000 2.547 197 S HA 0.508 5.001 4.470 0.038 0.000 0.270 197 S C -1.635 173.244 174.600 0.465 0.000 1.150 197 S CA -0.893 57.576 58.200 0.449 0.000 0.850 197 S CB 1.698 65.175 63.200 0.462 0.000 1.118 197 S HN 0.630 nan 8.310 nan 0.000 0.461 198 Y N -0.624 119.749 120.300 0.121 0.000 2.659 198 Y HA 0.934 5.506 4.550 0.036 0.000 0.333 198 Y C 0.720 176.602 175.900 -0.030 0.000 1.064 198 Y CA -0.713 57.393 58.100 0.009 0.000 1.141 198 Y CB 1.323 39.697 38.460 -0.143 0.000 1.316 198 Y HN 0.826 nan 8.280 nan 0.000 0.509 199 S N -1.537 114.172 115.700 0.015 0.000 3.857 199 S HA -0.139 4.354 4.470 0.038 0.000 0.140 199 S C -0.452 174.042 174.600 -0.178 0.000 0.889 199 S CA 0.083 58.221 58.200 -0.102 0.000 0.957 199 S CB -0.966 62.103 63.200 -0.218 0.000 0.735 199 S HN 0.809 nan 8.310 nan 0.000 0.714 200 Q N 0.473 120.090 119.800 -0.306 0.000 2.456 200 Q HA -0.163 4.199 4.340 0.038 0.000 0.325 200 Q C -1.023 174.486 176.000 -0.819 0.000 1.453 200 Q CA 0.947 56.175 55.803 -0.958 0.000 0.848 200 Q CB -1.399 26.858 28.738 -0.802 0.000 1.123 200 Q HN 0.645 nan 8.270 nan 0.000 0.374 201 L N 0.490 121.494 121.223 -0.365 0.000 2.388 201 L HA 0.769 5.132 4.340 0.038 0.000 0.264 201 L C -0.745 176.195 176.870 0.116 0.000 0.998 201 L CA -1.286 53.516 54.840 -0.063 0.000 0.817 201 L CB 1.528 43.550 42.059 -0.060 0.000 1.338 201 L HN 0.095 nan 8.230 nan 0.000 0.414 202 L N 3.234 124.492 121.223 0.059 0.000 2.415 202 L HA 0.632 4.995 4.340 0.038 0.000 0.268 202 L C -0.853 176.004 176.870 -0.022 0.000 0.984 202 L CA -0.170 54.586 54.840 -0.139 0.000 0.853 202 L CB 1.253 43.155 42.059 -0.262 0.000 1.215 202 L HN 0.577 nan 8.230 nan 0.000 0.419 203 M N 4.623 124.229 119.600 0.011 0.000 2.724 203 M HA 0.702 5.205 4.480 0.038 0.000 0.310 203 M C -0.987 175.372 176.300 0.097 0.000 1.217 203 M CA -0.653 54.620 55.300 -0.045 0.000 0.894 203 M CB 2.199 34.725 32.600 -0.123 0.000 1.719 203 M HN 0.477 nan 8.290 nan 0.000 0.479 204 F N -2.085 117.794 119.950 -0.120 0.000 2.675 204 F HA 0.887 5.437 4.527 0.039 0.000 0.324 204 F C -3.055 172.545 175.800 -0.333 0.000 1.106 204 F CA -2.994 54.809 58.000 -0.328 0.000 0.970 204 F CB -0.231 38.452 39.000 -0.528 0.000 1.385 204 F HN 0.226 nan 8.300 nan 0.000 0.489 205 P HA 0.149 nan 4.420 nan 0.000 0.271 205 P C -1.454 175.584 177.300 -0.436 0.000 1.233 205 P CA 0.282 63.099 63.100 -0.471 0.000 0.789 205 P CB 0.288 31.434 31.700 -0.923 0.000 0.951 206 Y N -1.103 119.060 120.300 -0.229 0.000 2.568 206 Y HA 0.558 5.131 4.550 0.037 0.000 0.327 206 Y C 1.701 177.475 175.900 -0.210 0.000 1.163 206 Y CA 0.085 58.038 58.100 -0.245 0.000 1.219 206 Y CB 1.064 39.281 38.460 -0.405 0.000 1.308 206 Y HN 0.411 nan 8.280 nan 0.000 0.503 207 G N -0.666 108.180 108.800 0.076 0.000 2.768 207 G HA2 -0.129 3.854 3.960 0.038 0.000 0.201 207 G HA3 -0.129 3.854 3.960 0.038 0.000 0.201 207 G C 1.092 175.999 174.900 0.012 0.000 1.089 207 G CA 0.281 45.392 45.100 0.018 0.000 0.787 207 G HN 0.773 nan 8.290 nan 0.000 0.547 208 Y N 1.831 122.132 120.300 0.001 0.000 2.421 208 Y HA 0.305 4.878 4.550 0.038 0.000 0.292 208 Y C 0.824 176.653 175.900 -0.118 0.000 1.136 208 Y CA 0.515 58.578 58.100 -0.061 0.000 1.255 208 Y CB -0.103 38.336 38.460 -0.035 0.000 0.991 208 Y HN 0.181 nan 8.280 nan 0.000 0.552 209 K N -0.763 119.347 120.400 -0.483 0.000 2.469 209 K HA 0.568 4.911 4.320 0.038 0.000 0.254 209 K C -1.262 175.170 176.600 -0.280 0.000 0.939 209 K CA -0.628 55.416 56.287 -0.406 0.000 0.812 209 K CB 1.286 33.429 32.500 -0.595 0.000 1.301 209 K HN 0.005 nan 8.250 nan 0.000 0.433 210 c N 1.630 120.117 118.600 -0.187 0.000 2.470 210 c HA 0.216 4.809 4.570 0.038 0.000 0.311 210 c C 0.321 174.365 174.090 -0.076 0.000 1.387 210 c CA -0.445 55.814 56.329 -0.117 0.000 1.783 210 c CB -1.602 40.843 42.510 -0.108 0.000 2.416 210 c HN 0.783 nan 8.230 nan 0.000 0.558 211 T N -1.755 112.753 114.554 -0.078 0.000 2.943 211 T HA 0.415 4.788 4.350 0.038 0.000 0.284 211 T C -0.440 174.276 174.700 0.026 0.000 1.015 211 T CA -0.623 61.449 62.100 -0.047 0.000 1.042 211 T CB 1.238 70.067 68.868 -0.064 0.000 1.055 211 T HN 0.314 nan 8.240 nan 0.000 0.500 212 K N 1.810 122.208 120.400 -0.004 0.000 2.350 212 K HA 0.321 4.664 4.320 0.038 0.000 0.279 212 K C 0.134 176.819 176.600 0.142 0.000 1.027 212 K CA -0.775 55.548 56.287 0.060 0.000 0.969 212 K CB 0.230 32.619 32.500 -0.185 0.000 0.954 212 K HN 0.481 nan 8.250 nan 0.000 0.474 213 L N 0.018 121.344 121.223 0.171 0.000 2.466 213 L HA 0.139 4.502 4.340 0.038 0.000 0.257 213 L C 0.906 177.839 176.870 0.104 0.000 1.189 213 L CA 0.023 54.910 54.840 0.078 0.000 0.813 213 L CB 0.148 41.925 42.059 -0.468 0.000 1.118 213 L HN 0.518 nan 8.230 nan 0.000 0.471 214 D N -0.029 120.458 120.400 0.145 0.000 2.133 214 D HA -0.201 4.462 4.640 0.038 0.000 0.192 214 D C 0.566 176.912 176.300 0.077 0.000 1.001 214 D CA 2.154 56.225 54.000 0.118 0.000 0.844 214 D CB -0.022 40.855 40.800 0.128 0.000 0.944 214 D HN 0.722 nan 8.370 nan 0.000 0.447 215 D N -0.285 120.141 120.400 0.043 0.000 2.538 215 D HA 0.001 4.664 4.640 0.038 0.000 0.234 215 D C 1.328 177.552 176.300 -0.126 0.000 1.191 215 D CA -0.284 53.685 54.000 -0.051 0.000 0.828 215 D CB -0.241 40.495 40.800 -0.107 0.000 0.981 215 D HN 0.098 nan 8.370 nan 0.000 0.490 216 F N 2.428 122.289 119.950 -0.149 0.000 2.063 216 F HA -0.276 4.274 4.527 0.038 0.000 0.298 216 F C 1.766 177.464 175.800 -0.171 0.000 1.109 216 F CA 1.731 59.646 58.000 -0.142 0.000 1.212 216 F CB 0.187 39.173 39.000 -0.023 0.000 0.973 216 F HN -0.082 nan 8.300 nan 0.000 0.480 217 D N -0.080 120.411 120.400 0.151 0.000 2.123 217 D HA -0.236 4.426 4.640 0.038 0.000 0.196 217 D C 2.174 178.398 176.300 -0.127 0.000 0.992 217 D CA 1.704 55.740 54.000 0.059 0.000 0.833 217 D CB -0.503 40.360 40.800 0.104 0.000 0.954 217 D HN 0.562 nan 8.370 nan 0.000 0.455 218 E N 0.560 120.675 120.200 -0.142 0.000 2.047 218 E HA -0.114 4.259 4.350 0.038 0.000 0.191 218 E C 2.462 178.890 176.600 -0.287 0.000 0.987 218 E CA 0.389 56.696 56.400 -0.154 0.000 0.799 218 E CB -0.025 29.632 29.700 -0.072 0.000 0.752 218 E HN 0.188 nan 8.360 nan 0.000 0.449 219 L N 0.480 121.427 121.223 -0.461 0.000 2.083 219 L HA -0.160 4.203 4.340 0.038 0.000 0.209 219 L C 2.796 179.171 176.870 -0.825 0.000 1.083 219 L CA 1.112 55.545 54.840 -0.678 0.000 0.752 219 L CB -0.564 40.785 42.059 -1.184 0.000 0.899 219 L HN 0.197 nan 8.230 nan 0.000 0.433 220 S N -0.416 114.736 115.700 -0.914 0.000 2.368 220 S HA -0.240 4.253 4.470 0.038 0.000 0.225 220 S C 1.978 176.423 174.600 -0.259 0.000 1.030 220 S CA 1.583 59.446 58.200 -0.561 0.000 0.999 220 S CB -0.128 62.778 63.200 -0.490 0.000 0.844 220 S HN 0.436 nan 8.310 nan 0.000 0.459 221 E N 0.243 120.303 120.200 -0.233 0.000 2.051 221 E HA -0.118 4.254 4.350 0.038 0.000 0.192 221 E C 2.047 178.533 176.600 -0.189 0.000 0.991 221 E CA 1.596 57.904 56.400 -0.154 0.000 0.799 221 E CB -0.168 29.459 29.700 -0.122 0.000 0.748 221 E HN 0.436 nan 8.360 nan 0.000 0.449 222 V N 1.520 121.269 119.914 -0.274 0.000 2.295 222 V HA -0.268 3.875 4.120 0.038 0.000 0.246 222 V C 2.608 178.521 176.094 -0.301 0.000 1.049 222 V CA 1.950 64.040 62.300 -0.349 0.000 1.024 222 V CB -0.945 30.610 31.823 -0.447 0.000 0.648 222 V HN 0.418 nan 8.190 nan 0.000 0.447 223 A N -0.793 121.894 122.820 -0.222 0.000 1.933 223 A HA -0.284 4.059 4.320 0.038 0.000 0.218 223 A C 2.158 179.665 177.584 -0.128 0.000 1.175 223 A CA 2.087 54.020 52.037 -0.174 0.000 0.628 223 A CB -0.525 18.537 19.000 0.104 0.000 0.814 223 A HN 0.523 nan 8.150 nan 0.000 0.444 224 Q N 0.136 119.881 119.800 -0.092 0.000 2.079 224 Q HA -0.139 4.223 4.340 0.038 0.000 0.200 224 Q C 2.068 178.019 176.000 -0.081 0.000 0.974 224 Q CA 2.131 57.899 55.803 -0.060 0.000 0.840 224 Q CB -0.293 28.421 28.738 -0.040 0.000 0.898 224 Q HN 0.678 nan 8.270 nan 0.000 0.430 225 K N -0.762 119.573 120.400 -0.110 0.000 2.026 225 K HA -0.127 4.216 4.320 0.038 0.000 0.208 225 K C 1.865 178.391 176.600 -0.123 0.000 1.048 225 K CA 1.309 57.533 56.287 -0.105 0.000 0.929 225 K CB -0.270 32.161 32.500 -0.115 0.000 0.713 225 K HN 0.227 nan 8.250 nan 0.000 0.439 226 A N 1.092 123.810 122.820 -0.169 0.000 1.902 226 A HA -0.110 4.233 4.320 0.038 0.000 0.217 226 A C 2.313 179.806 177.584 -0.151 0.000 1.181 226 A CA 1.964 53.897 52.037 -0.173 0.000 0.623 226 A CB -0.707 18.155 19.000 -0.231 0.000 0.818 226 A HN 0.504 nan 8.150 nan 0.000 0.443 227 A N -1.350 121.381 122.820 -0.147 0.000 1.969 227 A HA -0.136 4.207 4.320 0.038 0.000 0.218 227 A C 2.115 179.652 177.584 -0.079 0.000 1.169 227 A CA 1.500 53.460 52.037 -0.128 0.000 0.635 227 A CB -0.364 18.605 19.000 -0.052 0.000 0.810 227 A HN 0.505 nan 8.150 nan 0.000 0.445 228 Q N -0.014 119.749 119.800 -0.063 0.000 2.123 228 Q HA -0.062 4.301 4.340 0.038 0.000 0.199 228 Q C 2.380 178.349 176.000 -0.051 0.000 0.966 228 Q CA 1.597 57.376 55.803 -0.040 0.000 0.845 228 Q CB -0.439 28.279 28.738 -0.033 0.000 0.907 228 Q HN 0.650 nan 8.270 nan 0.000 0.439 229 S N 1.587 117.243 115.700 -0.073 0.000 2.368 229 S HA -0.086 4.407 4.470 0.038 0.000 0.224 229 S C 1.954 176.509 174.600 -0.076 0.000 1.029 229 S CA 0.700 58.854 58.200 -0.076 0.000 0.988 229 S CB -0.268 62.873 63.200 -0.099 0.000 0.838 229 S HN 0.339 nan 8.310 nan 0.000 0.462 230 L N 1.417 122.583 121.223 -0.094 0.000 2.093 230 L HA -0.055 4.308 4.340 0.038 0.000 0.208 230 L C 2.556 179.397 176.870 -0.049 0.000 1.085 230 L CA 1.359 56.142 54.840 -0.095 0.000 0.755 230 L CB -0.185 41.754 42.059 -0.199 0.000 0.904 230 L HN 0.193 nan 8.230 nan 0.000 0.435 231 R N -0.182 120.298 120.500 -0.033 0.000 2.096 231 R HA -0.182 4.181 4.340 0.038 0.000 0.235 231 R C 2.574 178.877 176.300 0.003 0.000 1.127 231 R CA 1.548 57.659 56.100 0.018 0.000 0.968 231 R CB -0.243 30.075 30.300 0.031 0.000 0.861 231 R HN 0.658 nan 8.270 nan 0.000 0.440 232 S N 0.529 116.214 115.700 -0.025 0.000 2.387 232 S HA -0.213 4.280 4.470 0.038 0.000 0.230 232 S C 1.887 176.445 174.600 -0.071 0.000 1.035 232 S CA 1.304 59.483 58.200 -0.036 0.000 1.014 232 S CB -0.489 62.687 63.200 -0.040 0.000 0.836 232 S HN 0.317 nan 8.310 nan 0.000 0.466 233 L N 1.686 122.832 121.223 -0.128 0.000 1.976 233 L HA 0.026 4.388 4.340 0.038 0.000 0.209 233 L C 1.777 178.409 176.870 -0.397 0.000 1.071 233 L CA 2.084 56.737 54.840 -0.313 0.000 0.746 233 L CB -0.676 41.113 42.059 -0.449 0.000 0.890 233 L HN 0.513 nan 8.230 nan 0.000 0.432 234 H N -2.090 116.996 119.070 0.027 0.000 2.923 234 H HA 0.458 5.037 4.556 0.038 0.000 0.268 234 H C 1.110 176.462 175.328 0.040 0.000 1.148 234 H CA 0.303 56.370 56.048 0.032 0.000 1.146 234 H CB 0.483 30.264 29.762 0.033 0.000 1.607 234 H HN 0.334 nan 8.280 nan 0.000 0.566 235 G N 1.351 110.223 108.800 0.120 0.000 2.143 235 G HA2 -0.319 3.664 3.960 0.038 0.000 0.248 235 G HA3 -0.319 3.664 3.960 0.038 0.000 0.248 235 G C 0.228 175.201 174.900 0.121 0.000 0.991 235 G CA 0.383 45.542 45.100 0.098 0.000 0.689 235 G HN 0.353 nan 8.290 nan 0.000 0.522 236 T N 1.305 115.958 114.554 0.165 0.000 2.834 236 T HA 0.419 4.791 4.350 0.038 0.000 0.298 236 T C 0.566 175.408 174.700 0.237 0.000 0.966 236 T CA 0.311 62.534 62.100 0.205 0.000 1.141 236 T CB 1.013 70.048 68.868 0.279 0.000 0.905 236 T HN 0.395 nan 8.240 nan 0.000 0.535 237 K N 2.705 123.227 120.400 0.203 0.000 2.183 237 K HA 0.427 4.770 4.320 0.038 0.000 0.274 237 K C -1.124 175.624 176.600 0.247 0.000 1.009 237 K CA -0.611 55.795 56.287 0.198 0.000 0.888 237 K CB 1.007 33.568 32.500 0.102 0.000 1.078 237 K HN 0.476 nan 8.250 nan 0.000 0.459 238 Y N 1.324 121.642 120.300 0.030 0.000 2.429 238 Y HA 0.277 4.850 4.550 0.038 0.000 0.342 238 Y C 0.073 175.974 175.900 0.000 0.000 1.004 238 Y CA -0.888 57.224 58.100 0.019 0.000 1.075 238 Y CB 1.672 40.138 38.460 0.009 0.000 1.214 238 Y HN 0.284 nan 8.280 nan 0.000 0.455 239 K N 2.260 122.696 120.400 0.061 0.000 2.172 239 K HA 0.623 4.966 4.320 0.038 0.000 0.276 239 K C -1.204 175.424 176.600 0.046 0.000 1.013 239 K CA -0.642 55.665 56.287 0.032 0.000 0.913 239 K CB 1.476 33.966 32.500 -0.017 0.000 1.055 239 K HN 0.319 nan 8.250 nan 0.000 0.461 240 V N 1.341 121.279 119.914 0.040 0.000 2.680 240 V HA 0.787 4.930 4.120 0.038 0.000 0.309 240 V C 0.239 176.336 176.094 0.004 0.000 1.052 240 V CA -0.504 61.822 62.300 0.043 0.000 0.908 240 V CB 1.620 33.488 31.823 0.074 0.000 1.001 240 V HN 1.064 nan 8.190 nan 0.000 0.431 241 G N 4.713 113.446 108.800 -0.112 0.000 2.337 241 G HA2 0.389 4.372 3.960 0.038 0.000 0.298 241 G HA3 0.389 4.372 3.960 0.038 0.000 0.298 241 G C -3.594 170.715 174.900 -0.984 0.000 1.335 241 G CA -0.825 44.048 45.100 -0.378 0.000 0.875 241 G HN 0.502 nan 8.290 nan 0.000 0.579 242 P HA 0.336 nan 4.420 nan 0.000 0.272 242 P C 1.263 178.299 177.300 -0.440 0.000 1.223 242 P CA -0.458 62.097 63.100 -0.909 0.000 0.784 242 P CB 0.715 32.195 31.700 -0.367 0.000 0.923 243 I N 0.935 121.310 120.570 -0.325 0.000 2.118 243 I HA -0.352 3.841 4.170 0.038 0.000 0.241 243 I C 2.485 178.537 176.117 -0.108 0.000 1.070 243 I CA 1.810 63.008 61.300 -0.170 0.000 1.327 243 I CB -0.633 37.306 38.000 -0.103 0.000 1.034 243 I HN 0.463 nan 8.210 nan 0.000 0.405 244 c N 0.388 118.925 118.600 -0.105 0.000 2.411 244 c HA -0.144 4.448 4.570 0.038 0.000 0.279 244 c C 3.161 177.248 174.090 -0.005 0.000 1.288 244 c CA 1.704 57.983 56.329 -0.083 0.000 1.764 244 c CB -1.004 41.430 42.510 -0.127 0.000 1.974 244 c HN 0.504 nan 8.230 nan 0.000 0.498 245 S N 0.121 115.799 115.700 -0.035 0.000 2.377 245 S HA -0.060 4.433 4.470 0.038 0.000 0.223 245 S C 1.777 176.375 174.600 -0.003 0.000 1.030 245 S CA 1.500 59.699 58.200 -0.001 0.000 0.970 245 S CB -0.201 62.989 63.200 -0.016 0.000 0.830 245 S HN 0.564 nan 8.310 nan 0.000 0.473 246 V N 1.439 121.323 119.914 -0.051 0.000 2.379 246 V HA -0.038 4.105 4.120 0.038 0.000 0.245 246 V C 1.767 177.849 176.094 -0.021 0.000 1.044 246 V CA 1.472 63.743 62.300 -0.049 0.000 1.036 246 V CB -0.504 31.266 31.823 -0.090 0.000 0.664 246 V HN 0.388 nan 8.190 nan 0.000 0.453 247 I N -3.461 117.110 120.570 0.001 0.000 4.412 247 I HA 0.300 4.493 4.170 0.038 0.000 0.236 247 I C 0.420 176.634 176.117 0.161 0.000 1.046 247 I CA 0.203 61.523 61.300 0.034 0.000 1.677 247 I CB 0.660 38.664 38.000 0.006 0.000 1.542 247 I HN 0.262 nan 8.210 nan 0.000 0.459 248 Y N -0.018 120.255 120.300 -0.046 0.000 3.069 248 Y HA 0.133 4.706 4.550 0.037 0.000 0.401 248 Y C -1.196 174.691 175.900 -0.022 0.000 1.245 248 Y CA -1.467 56.613 58.100 -0.033 0.000 1.142 248 Y CB 0.539 38.983 38.460 -0.027 0.000 1.904 248 Y HN 0.105 nan 8.280 nan 0.000 0.431 249 Q N 1.974 121.288 119.800 -0.810 0.000 2.289 249 Q HA 0.578 4.940 4.340 0.038 0.000 0.273 249 Q C -1.235 174.654 176.000 -0.185 0.000 1.029 249 Q CA 0.526 56.038 55.803 -0.484 0.000 0.896 249 Q CB 0.336 28.696 28.738 -0.630 0.000 1.182 249 Q HN 0.687 nan 8.270 nan 0.000 0.385 250 A N 3.211 125.990 122.820 -0.067 0.000 2.437 250 A HA 0.513 4.856 4.320 0.038 0.000 0.293 250 A C -0.767 176.857 177.584 0.066 0.000 1.038 250 A CA -0.632 51.411 52.037 0.011 0.000 0.708 250 A CB 1.479 20.497 19.000 0.030 0.000 1.251 250 A HN 0.783 nan 8.150 nan 0.000 0.409 251 S N 1.112 116.849 115.700 0.061 0.000 2.687 251 S HA 0.684 5.176 4.470 0.038 0.000 0.283 251 S C 0.983 175.638 174.600 0.093 0.000 1.170 251 S CA 0.219 58.464 58.200 0.076 0.000 1.008 251 S CB 1.295 64.482 63.200 -0.022 0.000 1.026 251 S HN 2.623 nan 8.310 nan 0.000 0.541 252 G N 0.287 109.157 108.800 0.117 0.000 2.198 252 G HA2 -0.067 3.916 3.960 0.038 0.000 0.260 252 G HA3 -0.067 3.916 3.960 0.038 0.000 0.260 252 G C 0.456 175.549 174.900 0.321 0.000 1.025 252 G CA -0.085 45.167 45.100 0.254 0.000 0.769 252 G HN 1.338 nan 8.290 nan 0.000 0.507 253 G N -0.408 108.515 108.800 0.206 0.000 2.476 253 G HA2 0.594 4.577 3.960 0.038 0.000 0.269 253 G HA3 0.594 4.577 3.960 0.038 0.000 0.269 253 G C 1.225 176.018 174.900 -0.178 0.000 1.195 253 G CA 0.806 45.950 45.100 0.074 0.000 0.843 253 G HN 1.249 nan 8.290 nan 0.000 0.545 254 S N 1.576 116.875 115.700 -0.668 0.000 2.368 254 S HA -0.217 4.276 4.470 0.038 0.000 0.225 254 S C 2.327 176.538 174.600 -0.648 0.000 1.030 254 S CA 1.482 58.894 58.200 -1.314 0.000 0.999 254 S CB -0.577 61.726 63.200 -1.496 0.000 0.844 254 S HN 0.877 nan 8.310 nan 0.000 0.459 255 I N -0.313 120.083 120.570 -0.290 0.000 2.614 255 I HA -0.021 4.172 4.170 0.038 0.000 0.258 255 I C 1.289 177.349 176.117 -0.095 0.000 1.189 255 I CA 1.481 62.663 61.300 -0.197 0.000 1.462 255 I CB -0.431 37.569 38.000 -0.000 0.000 1.092 255 I HN -0.014 nan 8.210 nan 0.000 0.442 256 D N 0.778 121.203 120.400 0.042 0.000 2.162 256 D HA -0.144 4.519 4.640 0.038 0.000 0.203 256 D C 1.609 178.079 176.300 0.282 0.000 0.967 256 D CA 1.182 55.353 54.000 0.284 0.000 0.840 256 D CB -0.311 40.811 40.800 0.536 0.000 0.972 256 D HN 0.666 nan 8.370 nan 0.000 0.482 257 W N 2.148 123.470 121.300 0.037 0.000 2.379 257 W HA -0.199 4.485 4.660 0.041 0.000 0.307 257 W C 2.529 179.050 176.519 0.004 0.000 1.200 257 W CA 2.600 59.980 57.345 0.058 0.000 1.297 257 W CB -0.500 29.026 29.460 0.110 0.000 1.140 257 W HN -0.011 nan 8.180 nan 0.000 0.507 258 S N -0.797 114.631 115.700 -0.453 0.000 2.382 258 S HA -0.338 4.155 4.470 0.038 0.000 0.228 258 S C 1.916 176.288 174.600 -0.379 0.000 1.027 258 S CA 1.412 59.187 58.200 -0.709 0.000 0.991 258 S CB -1.526 61.181 63.200 -0.822 0.000 0.823 258 S HN 0.505 nan 8.310 nan 0.000 0.469 259 Y N 2.621 122.735 120.300 -0.310 0.000 2.163 259 Y HA -0.061 4.511 4.550 0.038 0.000 0.288 259 Y C 1.910 177.706 175.900 -0.173 0.000 1.136 259 Y CA 1.967 59.926 58.100 -0.235 0.000 1.147 259 Y CB -0.582 37.709 38.460 -0.281 0.000 0.987 259 Y HN 0.184 nan 8.280 nan 0.000 0.509 260 D N -0.993 119.389 120.400 -0.029 0.000 2.218 260 D HA -0.215 4.447 4.640 0.038 0.000 0.204 260 D C 1.634 177.805 176.300 -0.215 0.000 0.976 260 D CA 1.198 55.178 54.000 -0.034 0.000 0.853 260 D CB -0.486 40.403 40.800 0.147 0.000 0.939 260 D HN 0.501 nan 8.370 nan 0.000 0.481 261 Y N 0.142 120.121 120.300 -0.536 0.000 2.561 261 Y HA 0.148 4.722 4.550 0.039 0.000 0.291 261 Y C 1.494 177.172 175.900 -0.369 0.000 1.141 261 Y CA 1.282 59.051 58.100 -0.552 0.000 1.303 261 Y CB 0.374 38.222 38.460 -1.021 0.000 1.015 261 Y HN 0.049 nan 8.280 nan 0.000 0.547 262 G N 0.167 108.716 108.800 -0.418 0.000 2.183 262 G HA2 -0.196 3.787 3.960 0.038 0.000 0.168 262 G HA3 -0.196 3.787 3.960 0.038 0.000 0.168 262 G C -0.044 174.738 174.900 -0.197 0.000 1.008 262 G CA -0.048 44.827 45.100 -0.374 0.000 0.677 262 G HN 0.226 nan 8.290 nan 0.000 0.498 263 I N 1.941 122.420 120.570 -0.150 0.000 2.269 263 I HA 0.213 4.406 4.170 0.038 0.000 0.293 263 I C 1.645 177.729 176.117 -0.056 0.000 1.106 263 I CA -0.391 60.941 61.300 0.052 0.000 1.248 263 I CB 1.209 39.296 38.000 0.144 0.000 1.444 263 I HN 0.098 nan 8.210 nan 0.000 0.497 264 K N 4.882 125.158 120.400 -0.207 0.000 2.044 264 K HA -0.172 4.171 4.320 0.038 0.000 0.210 264 K C 0.107 176.486 176.600 -0.369 0.000 1.049 264 K CA 1.661 57.669 56.287 -0.466 0.000 0.927 264 K CB 0.053 31.889 32.500 -1.106 0.000 0.713 264 K HN 0.424 nan 8.250 nan 0.000 0.443 265 Y N 1.257 121.617 120.300 0.100 0.000 2.636 265 Y HA 0.165 4.738 4.550 0.038 0.000 0.334 265 Y C -0.404 175.586 175.900 0.149 0.000 1.286 265 Y CA -0.341 57.846 58.100 0.145 0.000 1.688 265 Y CB 0.380 39.075 38.460 0.393 0.000 1.662 265 Y HN -0.160 nan 8.280 nan 0.000 0.465 266 S N 3.288 118.931 115.700 -0.095 0.000 2.474 266 S HA 0.675 5.168 4.470 0.038 0.000 0.321 266 S C -0.847 173.585 174.600 -0.281 0.000 1.080 266 S CA -0.566 57.657 58.200 0.038 0.000 1.106 266 S CB 0.341 63.551 63.200 0.017 0.000 0.984 266 S HN 0.297 nan 8.310 nan 0.000 0.464 267 F N 1.072 121.221 119.950 0.331 0.000 2.588 267 F HA 0.763 5.313 4.527 0.038 0.000 0.314 267 F C 0.094 176.101 175.800 0.345 0.000 1.069 267 F CA -0.941 57.226 58.000 0.277 0.000 0.931 267 F CB 1.743 40.893 39.000 0.249 0.000 1.260 267 F HN 0.562 nan 8.300 nan 0.000 0.465 268 A N 2.027 125.115 122.820 0.447 0.000 2.356 268 A HA 0.818 5.161 4.320 0.038 0.000 0.310 268 A C -1.826 175.984 177.584 0.378 0.000 1.075 268 A CA -0.442 51.859 52.037 0.440 0.000 0.746 268 A CB 0.596 19.770 19.000 0.290 0.000 1.221 268 A HN 0.538 nan 8.150 nan 0.000 0.443 269 F N 1.054 121.202 119.950 0.330 0.000 2.443 269 F HA 0.485 5.034 4.527 0.037 0.000 0.335 269 F C 0.557 176.555 175.800 0.331 0.000 1.104 269 F CA -0.174 58.018 58.000 0.321 0.000 1.013 269 F CB 2.103 41.278 39.000 0.291 0.000 1.136 269 F HN 0.469 nan 8.300 nan 0.000 0.470 270 E N 4.913 125.370 120.200 0.429 0.000 2.207 270 E HA 0.311 4.684 4.350 0.038 0.000 0.250 270 E C -0.316 176.456 176.600 0.288 0.000 0.890 270 E CA -0.258 56.322 56.400 0.300 0.000 0.749 270 E CB 1.475 31.239 29.700 0.107 0.000 1.193 270 E HN 0.539 nan 8.360 nan 0.000 0.423 271 L N 1.371 122.818 121.223 0.374 0.000 2.425 271 L HA 0.284 4.647 4.340 0.038 0.000 0.225 271 L C 1.330 178.342 176.870 0.237 0.000 1.222 271 L CA -0.449 54.612 54.840 0.367 0.000 0.832 271 L CB 0.135 42.405 42.059 0.352 0.000 1.238 271 L HN 0.246 nan 8.230 nan 0.000 0.533 272 R N 0.364 121.004 120.500 0.233 0.000 2.756 272 R HA -0.015 4.347 4.340 0.038 0.000 0.264 272 R C -0.572 175.833 176.300 0.175 0.000 1.026 272 R CA -0.094 56.103 56.100 0.162 0.000 1.121 272 R CB 0.209 30.596 30.300 0.145 0.000 0.999 272 R HN 0.643 nan 8.270 nan 0.000 0.449 273 D N -0.681 119.782 120.400 0.104 0.000 2.489 273 D HA 0.046 4.708 4.640 0.038 0.000 0.232 273 D C 0.768 177.135 176.300 0.111 0.000 1.230 273 D CA -0.248 53.792 54.000 0.066 0.000 1.101 273 D CB -0.313 40.507 40.800 0.034 0.000 1.198 273 D HN 0.478 nan 8.370 nan 0.000 0.611 274 T N -5.453 109.128 114.554 0.045 0.000 3.085 274 T HA 0.552 4.925 4.350 0.038 0.000 0.264 274 T C 1.168 175.926 174.700 0.097 0.000 1.019 274 T CA 0.384 62.551 62.100 0.113 0.000 0.910 274 T CB 0.205 69.089 68.868 0.026 0.000 1.059 274 T HN 0.833 nan 8.240 nan 0.000 0.542 275 G N 1.667 110.351 108.800 -0.194 0.000 3.110 275 G HA2 -0.163 3.820 3.960 0.038 0.000 0.205 275 G HA3 -0.163 3.820 3.960 0.038 0.000 0.205 275 G C 0.962 175.644 174.900 -0.363 0.000 1.019 275 G CA 0.217 45.126 45.100 -0.319 0.000 0.826 275 G HN 0.395 nan 8.290 nan 0.000 0.481 276 R N -0.437 119.868 120.500 -0.324 0.000 2.113 276 R HA -0.100 4.263 4.340 0.038 0.000 0.244 276 R C 1.889 177.816 176.300 -0.622 0.000 1.142 276 R CA 2.518 58.338 56.100 -0.466 0.000 0.953 276 R CB -0.241 29.736 30.300 -0.537 0.000 0.860 276 R HN 0.508 nan 8.270 nan 0.000 0.438 277 Y N -1.659 118.493 120.300 -0.247 0.000 2.526 277 Y HA 0.313 4.885 4.550 0.037 0.000 0.265 277 Y C 1.507 177.179 175.900 -0.379 0.000 1.092 277 Y CA 0.377 58.340 58.100 -0.229 0.000 1.277 277 Y CB 0.430 38.805 38.460 -0.142 0.000 1.228 277 Y HN 0.395 nan 8.280 nan 0.000 0.507 278 G N 1.141 109.592 108.800 -0.582 0.000 2.591 278 G HA2 -0.390 3.592 3.960 0.038 0.000 0.298 278 G HA3 -0.390 3.592 3.960 0.038 0.000 0.298 278 G C 0.752 175.253 174.900 -0.664 0.000 1.195 278 G CA 0.761 45.096 45.100 -1.273 0.000 0.989 278 G HN 0.185 nan 8.290 nan 0.000 0.551 279 F N 0.940 120.822 119.950 -0.114 0.000 2.407 279 F HA 0.283 4.836 4.527 0.044 0.000 0.299 279 F C 2.126 177.868 175.800 -0.098 0.000 1.097 279 F CA 0.941 58.939 58.000 -0.003 0.000 1.422 279 F CB -0.181 38.814 39.000 -0.007 0.000 1.067 279 F HN 0.142 nan 8.300 nan 0.000 0.539 280 L N 1.283 122.519 121.223 0.022 0.000 2.934 280 L HA 0.176 4.539 4.340 0.038 0.000 0.233 280 L C -0.148 176.731 176.870 0.016 0.000 1.358 280 L CA -0.562 54.260 54.840 -0.031 0.000 1.233 280 L CB -0.419 41.623 42.059 -0.028 0.000 1.594 280 L HN -0.000 nan 8.230 nan 0.000 0.439 281 L N 3.575 124.837 121.223 0.064 0.000 2.462 281 L HA 0.228 4.591 4.340 0.038 0.000 0.272 281 L C -1.711 175.168 176.870 0.014 0.000 1.166 281 L CA -1.064 53.798 54.840 0.037 0.000 0.880 281 L CB 0.092 42.237 42.059 0.143 0.000 1.142 281 L HN 0.040 nan 8.230 nan 0.000 0.473 282 P HA -0.012 nan 4.420 nan 0.000 0.266 282 P C 0.118 177.383 177.300 -0.059 0.000 1.195 282 P CA 0.114 63.103 63.100 -0.184 0.000 0.768 282 P CB 0.779 32.233 31.700 -0.410 0.000 0.838 283 A N 5.019 127.828 122.820 -0.018 0.000 1.958 283 A HA -0.252 4.091 4.320 0.038 0.000 0.221 283 A C 2.062 179.550 177.584 -0.160 0.000 1.178 283 A CA 1.875 53.810 52.037 -0.170 0.000 0.642 283 A CB -1.001 17.900 19.000 -0.164 0.000 0.816 283 A HN 0.703 nan 8.150 nan 0.000 0.453 284 R N -0.525 119.904 120.500 -0.119 0.000 2.293 284 R HA -0.101 4.262 4.340 0.038 0.000 0.219 284 R C 1.285 177.518 176.300 -0.111 0.000 1.091 284 R CA 1.537 57.574 56.100 -0.104 0.000 1.004 284 R CB -0.362 29.887 30.300 -0.085 0.000 0.865 284 R HN 0.646 nan 8.270 nan 0.000 0.469 285 Q N 0.434 120.164 119.800 -0.117 0.000 2.319 285 Q HA 0.190 4.553 4.340 0.038 0.000 0.202 285 Q C 1.789 177.727 176.000 -0.103 0.000 0.896 285 Q CA 0.001 55.740 55.803 -0.105 0.000 0.942 285 Q CB 0.320 29.013 28.738 -0.075 0.000 1.083 285 Q HN 0.407 nan 8.270 nan 0.000 0.510 286 I N 0.584 121.080 120.570 -0.124 0.000 2.142 286 I HA -0.314 3.879 4.170 0.038 0.000 0.240 286 I C 2.129 178.134 176.117 -0.186 0.000 1.078 286 I CA 1.331 62.552 61.300 -0.133 0.000 1.343 286 I CB -0.193 37.688 38.000 -0.198 0.000 1.046 286 I HN 0.226 nan 8.210 nan 0.000 0.405 287 L N 0.333 121.445 121.223 -0.185 0.000 2.017 287 L HA -0.148 4.215 4.340 0.038 0.000 0.208 287 L C -0.174 176.529 176.870 -0.279 0.000 1.073 287 L CA 1.746 56.430 54.840 -0.260 0.000 0.745 287 L CB -2.007 39.988 42.059 -0.108 0.000 0.894 287 L HN 0.172 nan 8.230 nan 0.000 0.432 288 P HA -0.130 nan 4.420 nan 0.000 0.216 288 P C 1.613 178.823 177.300 -0.149 0.000 1.150 288 P CA 1.436 64.379 63.100 -0.262 0.000 0.837 288 P CB -0.033 31.388 31.700 -0.465 0.000 0.786 289 T N -0.631 113.837 114.554 -0.143 0.000 2.708 289 T HA -0.130 4.243 4.350 0.038 0.000 0.266 289 T C 1.899 176.524 174.700 -0.125 0.000 1.037 289 T CA 1.706 63.775 62.100 -0.052 0.000 1.146 289 T CB -0.985 67.885 68.868 0.003 0.000 0.865 289 T HN 0.031 nan 8.240 nan 0.000 0.435 290 A N 1.473 124.091 122.820 -0.336 0.000 1.902 290 A HA -0.133 4.210 4.320 0.038 0.000 0.217 290 A C 2.191 179.310 177.584 -0.774 0.000 1.181 290 A CA 1.694 53.364 52.037 -0.612 0.000 0.623 290 A CB -0.554 17.796 19.000 -1.084 0.000 0.818 290 A HN 0.576 nan 8.150 nan 0.000 0.443 291 E N -0.139 119.632 120.200 -0.715 0.000 2.051 291 E HA -0.232 4.141 4.350 0.038 0.000 0.192 291 E C 2.120 178.732 176.600 0.020 0.000 0.991 291 E CA 1.456 57.677 56.400 -0.299 0.000 0.799 291 E CB -0.235 29.428 29.700 -0.063 0.000 0.748 291 E HN 0.931 nan 8.360 nan 0.000 0.449 292 E N 0.363 120.597 120.200 0.057 0.000 2.150 292 E HA -0.127 4.245 4.350 0.038 0.000 0.193 292 E C 1.778 178.397 176.600 0.031 0.000 0.985 292 E CA 1.391 57.832 56.400 0.068 0.000 0.814 292 E CB -0.218 29.585 29.700 0.171 0.000 0.752 292 E HN 0.025 nan 8.360 nan 0.000 0.466 293 T N 0.860 115.426 114.554 0.020 0.000 2.867 293 T HA -0.162 4.211 4.350 0.038 0.000 0.268 293 T C 1.160 175.868 174.700 0.014 0.000 1.057 293 T CA 1.074 63.164 62.100 -0.016 0.000 1.136 293 T CB -0.465 68.377 68.868 -0.044 0.000 0.874 293 T HN 0.427 nan 8.240 nan 0.000 0.466 294 W N 1.939 123.201 121.300 -0.063 0.000 2.342 294 W HA -0.119 4.563 4.660 0.037 0.000 0.297 294 W C 1.431 177.942 176.519 -0.012 0.000 1.213 294 W CA 0.784 58.145 57.345 0.025 0.000 1.251 294 W CB -0.372 29.225 29.460 0.229 0.000 1.136 294 W HN 0.252 nan 8.180 nan 0.000 0.526 295 L N 0.632 121.809 121.223 -0.077 0.000 2.083 295 L HA -0.137 4.225 4.340 0.038 0.000 0.209 295 L C 2.814 179.548 176.870 -0.227 0.000 1.083 295 L CA 1.606 56.332 54.840 -0.191 0.000 0.752 295 L CB -1.537 40.478 42.059 -0.072 0.000 0.899 295 L HN 0.048 nan 8.230 nan 0.000 0.433 296 G N -0.010 108.702 108.800 -0.147 0.000 2.394 296 G HA2 -0.149 3.834 3.960 0.038 0.000 0.215 296 G HA3 -0.149 3.834 3.960 0.038 0.000 0.215 296 G C 1.644 176.470 174.900 -0.122 0.000 1.165 296 G CA 0.312 45.362 45.100 -0.084 0.000 0.784 296 G HN 0.190 nan 8.290 nan 0.000 0.535 297 L N 0.005 121.089 121.223 -0.232 0.000 2.046 297 L HA -0.040 4.323 4.340 0.038 0.000 0.208 297 L C 2.824 179.442 176.870 -0.420 0.000 1.077 297 L CA 1.429 56.088 54.840 -0.302 0.000 0.747 297 L CB -0.338 41.525 42.059 -0.328 0.000 0.896 297 L HN 0.192 nan 8.230 nan 0.000 0.432 298 K N 0.241 120.237 120.400 -0.674 0.000 2.057 298 K HA -0.197 4.145 4.320 0.038 0.000 0.207 298 K C 2.176 178.568 176.600 -0.348 0.000 1.049 298 K CA 1.368 57.261 56.287 -0.657 0.000 0.931 298 K CB -0.108 31.887 32.500 -0.842 0.000 0.714 298 K HN 0.277 nan 8.250 nan 0.000 0.440 299 A N 1.228 123.877 122.820 -0.285 0.000 1.908 299 A HA -0.175 4.168 4.320 0.038 0.000 0.218 299 A C 2.062 179.540 177.584 -0.177 0.000 1.181 299 A CA 1.574 53.495 52.037 -0.194 0.000 0.627 299 A CB -0.576 18.317 19.000 -0.177 0.000 0.818 299 A HN 0.333 nan 8.150 nan 0.000 0.445 300 I N -0.885 119.554 120.570 -0.218 0.000 2.252 300 I HA -0.276 3.917 4.170 0.038 0.000 0.245 300 I C 2.711 178.751 176.117 -0.129 0.000 1.102 300 I CA 1.403 62.565 61.300 -0.230 0.000 1.385 300 I CB -0.322 37.510 38.000 -0.279 0.000 1.064 300 I HN 0.342 nan 8.210 nan 0.000 0.414 301 M N -0.040 119.483 119.600 -0.129 0.000 2.159 301 M HA -0.220 4.283 4.480 0.038 0.000 0.263 301 M C 2.101 178.368 176.300 -0.054 0.000 1.063 301 M CA 1.793 57.045 55.300 -0.080 0.000 1.110 301 M CB -0.501 32.025 32.600 -0.124 0.000 1.374 301 M HN 0.211 nan 8.290 nan 0.000 0.411 302 E N -0.797 119.360 120.200 -0.072 0.000 2.106 302 E HA -0.236 4.137 4.350 0.038 0.000 0.192 302 E C 1.834 178.440 176.600 0.010 0.000 0.984 302 E CA 1.279 57.656 56.400 -0.038 0.000 0.806 302 E CB -0.211 29.459 29.700 -0.052 0.000 0.750 302 E HN 0.564 nan 8.360 nan 0.000 0.458 303 H N 0.164 119.181 119.070 -0.090 0.000 2.357 303 H HA -0.087 4.491 4.556 0.038 0.000 0.301 303 H C 1.968 177.264 175.328 -0.052 0.000 1.082 303 H CA 1.612 57.621 56.048 -0.066 0.000 1.342 303 H CB 0.041 29.646 29.762 -0.262 0.000 1.389 303 H HN -0.065 nan 8.280 nan 0.000 0.511 304 V N 1.127 121.004 119.914 -0.062 0.000 2.287 304 V HA -0.282 3.860 4.120 0.038 0.000 0.248 304 V C 2.640 178.766 176.094 0.054 0.000 1.053 304 V CA 2.232 64.500 62.300 -0.054 0.000 1.027 304 V CB -0.663 31.183 31.823 0.038 0.000 0.646 304 V HN 0.458 nan 8.190 nan 0.000 0.447 305 R N 0.254 120.771 120.500 0.028 0.000 2.091 305 R HA -0.205 4.157 4.340 0.038 0.000 0.238 305 R C 1.798 178.088 176.300 -0.017 0.000 1.136 305 R CA 2.190 58.302 56.100 0.020 0.000 0.959 305 R CB -0.350 29.953 30.300 0.005 0.000 0.856 305 R HN 0.506 nan 8.270 nan 0.000 0.437 306 D N -0.602 119.763 120.400 -0.058 0.000 2.347 306 D HA -0.025 4.638 4.640 0.038 0.000 0.213 306 D C -0.037 175.973 176.300 -0.483 0.000 0.985 306 D CA 0.827 54.695 54.000 -0.220 0.000 0.879 306 D CB 0.112 40.772 40.800 -0.234 0.000 0.919 306 D HN 0.428 nan 8.370 nan 0.000 0.526 307 H N 0.473 119.464 119.070 -0.131 0.000 2.348 307 H HA 0.287 4.866 4.556 0.038 0.000 0.232 307 H C -2.332 173.116 175.328 0.201 0.000 1.419 307 H CA -1.544 54.490 56.048 -0.023 0.000 1.416 307 H CB 0.781 30.453 29.762 -0.151 0.000 1.510 307 H HN -0.042 nan 8.280 nan 0.000 0.507 308 P HA 0.032 nan 4.420 nan 0.000 0.269 308 P C -0.589 176.896 177.300 0.309 0.000 1.209 308 P CA 0.258 63.478 63.100 0.200 0.000 0.776 308 P CB 0.581 32.327 31.700 0.075 0.000 0.876 309 Y N 0.000 120.369 120.300 0.115 0.000 2.660 309 Y HA 0.000 4.573 4.550 0.038 0.000 0.201 309 Y CA 0.000 58.147 58.100 0.079 0.000 1.940 309 Y CB 0.000 38.510 38.460 0.083 0.000 1.050 309 Y HN 0.000 nan 8.280 nan 0.000 0.758