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 1uu1_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNPLDLIAKR AYPYETEKRD KTYLALNENP FPFPEDLVDE VFRRLNSDAL DATA SEQUENCE RIYYDSPDEE LIEKILSYLD TDFLSKNNVS VGNGADEIIY VMMLMFDRSV DATA SEQUENCE FFPPTYSCYR IFAKAVGAKF LEVPLTKDLR IPEVNVGEGD VVFIPNPNNP DATA SEQUENCE TGHVFEREEI ERILKTGAFV ALDEAYYEFH GESYVDFLKK YENLAVIRTF DATA SEQUENCE SKAFSLAAQR VGYVVASEKF IDAYNRVRLP FNVSYVSQMF AKVALDHREI DATA SEQUENCE FEERTKFIVE ERERMKSALR EMGYRITDSR GNFVFVFMEK EEKERLLEHL DATA SEQUENCE RTKNVAVRSF REGVRITIGK REENDMILRE LEVFK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 N N 5.447 124.150 118.700 0.005 0.000 2.886 2 N HA 0.417 5.156 4.740 -0.001 0.000 0.285 2 N C -2.536 172.977 175.510 0.005 0.000 1.706 2 N CA -1.226 51.827 53.050 0.005 0.000 0.904 2 N CB 1.013 39.504 38.487 0.005 0.000 1.224 2 N HN 0.317 nan 8.380 nan 0.000 0.488 3 P HA -0.048 nan 4.420 nan 0.000 0.258 3 P C 0.428 177.731 177.300 0.005 0.000 1.172 3 P CA 0.231 63.333 63.100 0.004 0.000 0.762 3 P CB 0.535 32.237 31.700 0.004 0.000 0.764 4 L N 1.132 122.358 121.223 0.005 0.000 4.132 4 L HA -0.254 4.085 4.340 -0.001 0.000 0.451 4 L C 1.107 177.981 176.870 0.006 0.000 1.099 4 L CA 0.924 55.767 54.840 0.005 0.000 0.977 4 L CB -1.416 40.646 42.059 0.005 0.000 1.852 4 L HN 0.472 nan 8.230 nan 0.000 1.069 5 D N -0.788 119.616 120.400 0.006 0.000 2.366 5 D HA 0.047 4.686 4.640 -0.001 0.000 0.205 5 D C 1.884 178.188 176.300 0.006 0.000 1.022 5 D CA 0.232 54.236 54.000 0.007 0.000 0.868 5 D CB 0.463 41.267 40.800 0.007 0.000 0.953 5 D HN 0.410 nan 8.370 nan 0.000 0.514 6 L N 1.560 122.786 121.223 0.005 0.000 2.034 6 L HA -0.061 4.278 4.340 -0.001 0.000 0.203 6 L C 2.571 179.443 176.870 0.005 0.000 1.074 6 L CA 1.194 56.037 54.840 0.004 0.000 0.748 6 L CB -1.236 40.827 42.059 0.006 0.000 0.905 6 L HN -0.078 nan 8.230 nan 0.000 0.439 7 I N -0.103 120.471 120.570 0.007 0.000 2.953 7 I HA -0.037 4.133 4.170 -0.001 0.000 0.271 7 I C 2.261 178.384 176.117 0.008 0.000 1.286 7 I CA 1.625 62.930 61.300 0.008 0.000 1.449 7 I CB -1.833 36.171 38.000 0.008 0.000 1.086 7 I HN 0.572 nan 8.210 nan 0.000 0.483 8 A N 0.095 122.920 122.820 0.008 0.000 2.901 8 A HA 0.419 4.738 4.320 -0.001 0.000 0.212 8 A C 1.283 178.871 177.584 0.006 0.000 2.026 8 A CA 0.571 52.614 52.037 0.010 0.000 0.806 8 A CB -0.439 18.568 19.000 0.011 0.000 1.353 8 A HN 0.467 nan 8.150 nan 0.000 0.496 9 K N 0.624 121.025 120.400 0.003 0.000 2.378 9 K HA 0.293 4.613 4.320 -0.001 0.000 0.288 9 K C 0.365 176.951 176.600 -0.023 0.000 1.057 9 K CA 0.506 56.788 56.287 -0.009 0.000 0.971 9 K CB 0.282 32.781 32.500 -0.002 0.000 0.975 9 K HN 0.516 nan 8.250 nan 0.000 0.475 10 R N 1.832 122.301 120.500 -0.052 0.000 2.333 10 R HA 0.065 4.405 4.340 -0.001 0.000 0.049 10 R C -1.337 174.891 176.300 -0.119 0.000 0.539 10 R CA 0.713 56.777 56.100 -0.060 0.000 1.141 10 R CB -0.509 29.780 30.300 -0.019 0.000 0.921 10 R HN 0.532 nan 8.270 nan 0.000 0.546 11 A N 0.457 123.200 122.820 -0.129 0.000 2.430 11 A HA 0.729 5.049 4.320 -0.001 0.000 0.300 11 A C -1.211 176.257 177.584 -0.193 0.000 1.124 11 A CA -0.544 51.393 52.037 -0.166 0.000 0.766 11 A CB 0.678 19.668 19.000 -0.016 0.000 1.328 11 A HN 0.160 nan 8.150 nan 0.000 0.424 12 Y N 1.031 121.364 120.300 0.055 0.000 2.397 12 Y HA 0.356 4.905 4.550 -0.001 0.000 0.335 12 Y C -1.497 174.443 175.900 0.067 0.000 1.213 12 Y CA -0.744 57.385 58.100 0.048 0.000 1.391 12 Y CB -0.171 38.307 38.460 0.029 0.000 1.293 12 Y HN 0.484 nan 8.280 nan 0.000 0.557 13 P HA -0.075 nan 4.420 nan 0.000 0.270 13 P C -1.396 176.024 177.300 0.201 0.000 1.223 13 P CA -0.199 63.001 63.100 0.167 0.000 0.785 13 P CB 0.321 32.090 31.700 0.115 0.000 0.923 14 Y N 1.297 121.631 120.300 0.057 0.000 2.326 14 Y HA 0.362 4.911 4.550 -0.001 0.000 0.337 14 Y C 0.072 175.986 175.900 0.023 0.000 1.023 14 Y CA -0.254 57.871 58.100 0.042 0.000 1.143 14 Y CB 0.759 39.239 38.460 0.033 0.000 1.183 14 Y HN 0.394 nan 8.280 nan 0.000 0.485 15 E N 1.758 121.637 120.200 -0.535 0.000 2.433 15 E HA 0.434 4.783 4.350 -0.001 0.000 0.273 15 E C -1.277 174.946 176.600 -0.627 0.000 0.950 15 E CA -1.211 54.895 56.400 -0.491 0.000 0.796 15 E CB 2.036 31.606 29.700 -0.217 0.000 1.330 15 E HN 0.572 nan 8.360 nan 0.000 0.455 16 T N -0.687 113.626 114.554 -0.402 0.000 2.809 16 T HA 0.292 4.642 4.350 -0.001 0.000 0.296 16 T C -0.163 174.430 174.700 -0.180 0.000 1.015 16 T CA -1.081 60.845 62.100 -0.289 0.000 0.954 16 T CB 0.935 69.673 68.868 -0.217 0.000 0.950 16 T HN 0.191 nan 8.240 nan 0.000 0.450 17 E N 2.745 122.856 120.200 -0.147 0.000 2.534 17 E HA 0.019 4.368 4.350 -0.001 0.000 0.264 17 E C -0.215 176.307 176.600 -0.130 0.000 0.981 17 E CA 0.406 56.741 56.400 -0.108 0.000 0.948 17 E CB 0.662 30.314 29.700 -0.080 0.000 0.934 17 E HN 0.641 nan 8.360 nan 0.000 0.459 18 K N 3.595 123.939 120.400 -0.094 0.000 2.473 18 K HA 0.260 4.580 4.320 -0.001 0.000 0.246 18 K C -0.234 176.313 176.600 -0.089 0.000 1.011 18 K CA -0.374 55.854 56.287 -0.097 0.000 0.984 18 K CB 1.143 33.605 32.500 -0.063 0.000 1.250 18 K HN 0.179 nan 8.250 nan 0.000 0.454 19 R N 1.114 121.477 120.500 -0.228 0.000 2.643 19 R HA 0.103 4.443 4.340 -0.001 0.000 0.270 19 R C 0.122 176.401 176.300 -0.036 0.000 1.061 19 R CA -0.260 55.665 56.100 -0.291 0.000 1.107 19 R CB 0.424 30.326 30.300 -0.664 0.000 0.999 19 R HN 0.460 nan 8.270 nan 0.000 0.460 20 D N 0.462 120.942 120.400 0.134 0.000 2.440 20 D HA 0.112 4.752 4.640 -0.001 0.000 0.258 20 D C 0.561 176.898 176.300 0.062 0.000 1.092 20 D CA -0.534 53.511 54.000 0.074 0.000 1.016 20 D CB 1.380 42.222 40.800 0.070 0.000 1.141 20 D HN 0.145 nan 8.370 nan 0.000 0.552 21 K N -0.518 119.896 120.400 0.025 0.000 2.034 21 K HA -0.119 4.200 4.320 -0.001 0.000 0.214 21 K C 0.963 177.583 176.600 0.034 0.000 1.051 21 K CA 1.207 57.504 56.287 0.017 0.000 0.931 21 K CB -0.527 31.974 32.500 0.001 0.000 0.715 21 K HN 0.253 nan 8.250 nan 0.000 0.446 22 T N 0.027 114.599 114.554 0.031 0.000 2.947 22 T HA 0.216 4.566 4.350 -0.001 0.000 0.337 22 T C -1.620 173.107 174.700 0.045 0.000 1.139 22 T CA -0.683 61.433 62.100 0.026 0.000 0.992 22 T CB -0.280 68.580 68.868 -0.014 0.000 1.043 22 T HN 0.110 nan 8.240 nan 0.000 0.498 23 Y N 5.610 125.878 120.300 -0.053 0.000 2.367 23 Y HA 0.528 5.077 4.550 -0.000 0.000 0.342 23 Y C -0.101 175.765 175.900 -0.057 0.000 0.979 23 Y CA -0.963 57.103 58.100 -0.056 0.000 1.161 23 Y CB 0.709 39.140 38.460 -0.048 0.000 1.155 23 Y HN 0.608 nan 8.280 nan 0.000 0.503 24 L N 6.145 127.112 121.223 -0.427 0.000 3.193 24 L HA 0.433 4.773 4.340 -0.001 0.000 0.305 24 L C 0.744 177.368 176.870 -0.409 0.000 1.299 24 L CA 0.062 54.721 54.840 -0.300 0.000 0.904 24 L CB 0.421 42.361 42.059 -0.199 0.000 1.331 24 L HN 0.749 nan 8.230 nan 0.000 0.588 25 A N -0.238 122.148 122.820 -0.725 0.000 2.469 25 A HA 0.447 4.767 4.320 -0.001 0.000 0.245 25 A C 1.101 178.544 177.584 -0.236 0.000 1.221 25 A CA 0.106 51.819 52.037 -0.539 0.000 0.946 25 A CB 0.432 19.000 19.000 -0.720 0.000 1.049 25 A HN 0.391 nan 8.150 nan 0.000 0.529 26 L N -0.381 120.805 121.223 -0.062 0.000 3.168 26 L HA 0.246 4.585 4.340 -0.001 0.000 0.277 26 L C -0.153 176.769 176.870 0.087 0.000 1.245 26 L CA -0.203 54.694 54.840 0.095 0.000 1.035 26 L CB -0.357 41.857 42.059 0.258 0.000 1.399 26 L HN 0.474 nan 8.230 nan 0.000 0.580 27 N N 1.007 119.726 118.700 0.032 0.000 2.696 27 N HA -0.218 4.522 4.740 -0.001 0.000 0.249 27 N C -0.217 175.382 175.510 0.148 0.000 1.090 27 N CA 0.433 53.544 53.050 0.101 0.000 0.716 27 N CB -0.629 37.973 38.487 0.193 0.000 1.020 27 N HN 0.542 nan 8.380 nan 0.000 0.548 28 E N 0.613 120.886 120.200 0.121 0.000 2.343 28 E HA 0.142 4.492 4.350 -0.001 0.000 0.269 28 E C 0.306 176.967 176.600 0.102 0.000 1.047 28 E CA -0.710 55.771 56.400 0.134 0.000 0.874 28 E CB 0.612 30.393 29.700 0.135 0.000 1.033 28 E HN 0.160 nan 8.360 nan 0.000 0.409 29 N N 2.953 121.740 118.700 0.146 0.000 2.454 29 N HA -0.019 4.720 4.740 -0.001 0.000 0.254 29 N C -1.506 173.997 175.510 -0.011 0.000 1.228 29 N CA -0.998 52.124 53.050 0.121 0.000 0.900 29 N CB 0.817 39.456 38.487 0.254 0.000 1.089 29 N HN 0.330 nan 8.380 nan 0.000 0.449 30 P HA -0.005 nan 4.420 nan 0.000 0.225 30 P C -0.166 176.902 177.300 -0.388 0.000 1.156 30 P CA 0.903 63.743 63.100 -0.433 0.000 0.787 30 P CB 0.152 31.388 31.700 -0.773 0.000 0.802 31 F N 2.613 122.621 119.950 0.096 0.000 2.385 31 F HA 0.395 4.922 4.527 -0.001 0.000 0.336 31 F C -1.546 174.324 175.800 0.116 0.000 1.100 31 F CA -3.026 55.015 58.000 0.068 0.000 1.116 31 F CB 0.423 39.435 39.000 0.021 0.000 1.166 31 F HN -0.181 nan 8.300 nan 0.000 0.511 32 P HA -0.008 nan 4.420 nan 0.000 0.274 32 P C -0.678 176.799 177.300 0.295 0.000 1.237 32 P CA -0.239 63.006 63.100 0.242 0.000 0.793 32 P CB 0.754 32.554 31.700 0.167 0.000 0.977 33 F N 2.908 122.966 119.950 0.180 0.000 2.572 33 F HA 0.183 4.710 4.527 -0.001 0.000 0.370 33 F C -1.706 174.192 175.800 0.162 0.000 1.103 33 F CA -1.785 56.359 58.000 0.240 0.000 1.286 33 F CB -0.488 38.663 39.000 0.251 0.000 1.105 33 F HN 0.217 nan 8.300 nan 0.000 0.583 34 P HA -0.094 nan 4.420 nan 0.000 0.257 34 P C 0.292 177.547 177.300 -0.074 0.000 1.162 34 P CA 0.565 63.507 63.100 -0.264 0.000 0.762 34 P CB 0.525 31.938 31.700 -0.478 0.000 0.753 35 E N 3.691 123.887 120.200 -0.007 0.000 2.097 35 E HA -0.265 4.084 4.350 -0.001 0.000 0.196 35 E C 1.390 178.009 176.600 0.031 0.000 1.000 35 E CA 2.050 58.478 56.400 0.047 0.000 0.804 35 E CB -0.318 29.393 29.700 0.018 0.000 0.740 35 E HN 0.537 nan 8.360 nan 0.000 0.454 36 D N -0.163 120.217 120.400 -0.034 0.000 2.219 36 D HA -0.181 4.458 4.640 -0.001 0.000 0.205 36 D C 1.953 178.215 176.300 -0.062 0.000 0.970 36 D CA 0.692 54.666 54.000 -0.043 0.000 0.851 36 D CB -0.355 40.401 40.800 -0.073 0.000 0.943 36 D HN 0.330 nan 8.370 nan 0.000 0.488 37 L N 0.495 121.655 121.223 -0.105 0.000 2.240 37 L HA -0.048 4.291 4.340 -0.001 0.000 0.211 37 L C 2.601 179.561 176.870 0.149 0.000 1.106 37 L CA 0.223 55.010 54.840 -0.089 0.000 0.793 37 L CB -0.051 41.846 42.059 -0.270 0.000 0.927 37 L HN -0.066 nan 8.230 nan 0.000 0.446 38 V N -0.203 119.871 119.914 0.266 0.000 2.358 38 V HA -0.297 3.823 4.120 -0.001 0.000 0.246 38 V C 2.283 178.441 176.094 0.108 0.000 1.047 38 V CA 2.014 64.485 62.300 0.285 0.000 1.035 38 V CB -0.440 31.575 31.823 0.321 0.000 0.658 38 V HN 0.529 nan 8.190 nan 0.000 0.452 39 D N -0.126 120.338 120.400 0.107 0.000 2.178 39 D HA -0.220 4.419 4.640 -0.001 0.000 0.202 39 D C 2.152 178.517 176.300 0.109 0.000 0.974 39 D CA 1.458 55.546 54.000 0.148 0.000 0.841 39 D CB 0.287 41.152 40.800 0.108 0.000 0.953 39 D HN 0.642 nan 8.370 nan 0.000 0.478 40 E N 0.057 120.270 120.200 0.022 0.000 2.077 40 E HA -0.143 4.207 4.350 -0.001 0.000 0.193 40 E C 2.275 178.841 176.600 -0.057 0.000 0.989 40 E CA 0.895 57.285 56.400 -0.015 0.000 0.800 40 E CB 0.130 29.808 29.700 -0.037 0.000 0.746 40 E HN 0.054 nan 8.360 nan 0.000 0.452 41 V N 0.945 120.771 119.914 -0.147 0.000 2.295 41 V HA -0.250 3.870 4.120 -0.001 0.000 0.246 41 V C 2.116 178.141 176.094 -0.115 0.000 1.049 41 V CA 2.151 64.274 62.300 -0.294 0.000 1.024 41 V CB -0.703 30.646 31.823 -0.790 0.000 0.648 41 V HN 0.418 nan 8.190 nan 0.000 0.447 42 F N 0.541 120.381 119.950 -0.182 0.000 2.120 42 F HA -0.262 4.265 4.527 -0.001 0.000 0.300 42 F C 2.709 178.469 175.800 -0.066 0.000 1.095 42 F CA 1.535 59.478 58.000 -0.095 0.000 1.249 42 F CB -0.053 38.920 39.000 -0.045 0.000 0.995 42 F HN 0.016 nan 8.300 nan 0.000 0.480 43 R N 0.670 121.080 120.500 -0.150 0.000 2.066 43 R HA -0.047 4.293 4.340 -0.001 0.000 0.232 43 R C 2.238 178.434 176.300 -0.173 0.000 1.131 43 R CA 1.223 57.172 56.100 -0.251 0.000 0.955 43 R CB -0.957 29.273 30.300 -0.117 0.000 0.851 43 R HN 0.340 nan 8.270 nan 0.000 0.432 44 R N 0.532 120.969 120.500 -0.106 0.000 2.148 44 R HA 0.016 4.356 4.340 -0.001 0.000 0.227 44 R C 0.902 177.170 176.300 -0.054 0.000 1.103 44 R CA -0.020 56.038 56.100 -0.071 0.000 0.983 44 R CB -0.489 29.772 30.300 -0.064 0.000 0.874 44 R HN 0.144 nan 8.270 nan 0.000 0.451 45 L N 2.869 124.045 121.223 -0.077 0.000 2.601 45 L HA -0.054 4.286 4.340 -0.001 0.000 0.277 45 L C 0.061 176.967 176.870 0.060 0.000 1.219 45 L CA 0.351 55.188 54.840 -0.006 0.000 0.915 45 L CB 0.225 42.282 42.059 -0.004 0.000 1.160 45 L HN 0.030 nan 8.230 nan 0.000 0.494 46 N N 3.249 122.065 118.700 0.194 0.000 2.609 46 N HA 0.013 4.753 4.740 -0.001 0.000 0.234 46 N C 0.664 176.189 175.510 0.026 0.000 1.001 46 N CA 0.061 53.151 53.050 0.066 0.000 0.926 46 N CB 1.596 40.095 38.487 0.020 0.000 1.130 46 N HN 0.765 nan 8.380 nan 0.000 0.510 47 S N 2.453 118.163 115.700 0.017 0.000 2.441 47 S HA -0.195 4.274 4.470 -0.001 0.000 0.242 47 S C 1.218 175.787 174.600 -0.050 0.000 1.018 47 S CA 1.479 59.681 58.200 0.003 0.000 0.988 47 S CB -0.000 63.200 63.200 0.000 0.000 0.778 47 S HN 0.646 nan 8.310 nan 0.000 0.498 48 D N 0.303 120.658 120.400 -0.075 0.000 2.234 48 D HA 0.179 4.819 4.640 -0.001 0.000 0.205 48 D C 1.914 178.121 176.300 -0.156 0.000 0.962 48 D CA 0.983 54.926 54.000 -0.094 0.000 0.855 48 D CB -0.315 40.442 40.800 -0.071 0.000 0.951 48 D HN 0.431 nan 8.370 nan 0.000 0.500 49 A N 0.061 122.724 122.820 -0.262 0.000 2.014 49 A HA -0.007 4.313 4.320 -0.001 0.000 0.218 49 A C 2.258 179.572 177.584 -0.449 0.000 1.163 49 A CA 0.489 52.258 52.037 -0.447 0.000 0.652 49 A CB -0.610 17.827 19.000 -0.939 0.000 0.808 49 A HN 0.330 nan 8.150 nan 0.000 0.449 50 L N -0.191 120.849 121.223 -0.305 0.000 2.265 50 L HA -0.194 4.146 4.340 -0.001 0.000 0.215 50 L C 2.659 179.423 176.870 -0.177 0.000 1.117 50 L CA 1.592 56.332 54.840 -0.166 0.000 0.782 50 L CB -0.435 41.601 42.059 -0.039 0.000 0.914 50 L HN 0.601 nan 8.230 nan 0.000 0.441 51 R N 1.267 121.661 120.500 -0.176 0.000 2.275 51 R HA 0.081 4.421 4.340 -0.001 0.000 0.199 51 R C 0.953 177.106 176.300 -0.245 0.000 0.989 51 R CA 0.148 56.140 56.100 -0.179 0.000 1.016 51 R CB -0.410 29.815 30.300 -0.124 0.000 0.918 51 R HN 0.396 nan 8.270 nan 0.000 0.473 52 I N -2.891 117.535 120.570 -0.241 0.000 2.924 52 I HA 0.371 4.540 4.170 -0.001 0.000 0.316 52 I C -0.918 174.973 176.117 -0.376 0.000 1.014 52 I CA -1.576 59.575 61.300 -0.248 0.000 1.106 52 I CB 0.898 38.836 38.000 -0.104 0.000 1.311 52 I HN -0.235 nan 8.210 nan 0.000 0.502 53 Y N 2.943 123.082 120.300 -0.269 0.000 2.613 53 Y HA 0.226 4.776 4.550 -0.001 0.000 0.354 53 Y C -0.399 175.304 175.900 -0.328 0.000 1.063 53 Y CA 0.207 57.943 58.100 -0.608 0.000 1.384 53 Y CB -0.320 37.523 38.460 -1.028 0.000 1.199 53 Y HN 0.379 nan 8.280 nan 0.000 0.517 54 Y N 3.505 123.711 120.300 -0.156 0.000 2.402 54 Y HA 0.088 4.637 4.550 -0.001 0.000 0.333 54 Y C 0.318 176.397 175.900 0.299 0.000 1.076 54 Y CA -1.035 57.094 58.100 0.048 0.000 1.299 54 Y CB 0.208 38.681 38.460 0.022 0.000 1.197 54 Y HN 0.515 nan 8.280 nan 0.000 0.517 55 D N 3.713 124.000 120.400 -0.189 0.000 2.554 55 D HA -0.105 4.534 4.640 -0.001 0.000 0.251 55 D C 1.017 177.327 176.300 0.016 0.000 1.213 55 D CA 0.520 54.495 54.000 -0.041 0.000 0.900 55 D CB 1.215 41.891 40.800 -0.208 0.000 1.135 55 D HN 0.692 nan 8.370 nan 0.000 0.522 56 S N 3.483 119.281 115.700 0.162 0.000 2.335 56 S HA -0.048 4.422 4.470 -0.001 0.000 0.216 56 S C -1.667 172.995 174.600 0.102 0.000 1.032 56 S CA 0.369 58.675 58.200 0.176 0.000 1.000 56 S CB -0.357 62.922 63.200 0.132 0.000 0.928 56 S HN 0.275 nan 8.310 nan 0.000 0.434 57 P HA 0.234 nan 4.420 nan 0.000 0.268 57 P C -1.132 176.182 177.300 0.024 0.000 1.485 57 P CA -0.061 63.075 63.100 0.059 0.000 1.102 57 P CB 0.221 31.956 31.700 0.059 0.000 1.501 58 D N 1.887 122.311 120.400 0.039 0.000 2.414 58 D HA -0.047 4.593 4.640 -0.001 0.000 0.242 58 D C 1.301 177.610 176.300 0.016 0.000 1.129 58 D CA 0.082 54.087 54.000 0.008 0.000 0.885 58 D CB 0.850 41.726 40.800 0.126 0.000 1.198 58 D HN 0.290 nan 8.370 nan 0.000 0.437 59 E N 2.271 122.469 120.200 -0.003 0.000 2.049 59 E HA -0.274 4.076 4.350 -0.001 0.000 0.198 59 E C 1.254 177.869 176.600 0.024 0.000 1.007 59 E CA 1.713 58.118 56.400 0.009 0.000 0.809 59 E CB 0.113 29.815 29.700 0.002 0.000 0.749 59 E HN 0.644 nan 8.360 nan 0.000 0.450 60 E N 0.113 120.336 120.200 0.038 0.000 2.118 60 E HA -0.207 4.143 4.350 -0.001 0.000 0.195 60 E C 2.160 178.778 176.600 0.030 0.000 0.992 60 E CA 1.017 57.442 56.400 0.042 0.000 0.804 60 E CB -0.186 29.552 29.700 0.062 0.000 0.741 60 E HN 0.258 nan 8.360 nan 0.000 0.458 61 L N 1.085 122.327 121.223 0.031 0.000 2.056 61 L HA -0.142 4.198 4.340 -0.001 0.000 0.207 61 L C 1.983 178.849 176.870 -0.007 0.000 1.078 61 L CA 1.432 56.272 54.840 -0.000 0.000 0.749 61 L CB -0.260 41.797 42.059 -0.004 0.000 0.901 61 L HN 0.085 nan 8.230 nan 0.000 0.433 62 I N 0.058 120.635 120.570 0.011 0.000 2.208 62 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 62 I C 2.490 178.612 176.117 0.009 0.000 1.097 62 I CA 1.339 62.647 61.300 0.013 0.000 1.363 62 I CB -1.278 36.738 38.000 0.027 0.000 1.051 62 I HN 0.424 nan 8.210 nan 0.000 0.413 63 E N 0.816 121.025 120.200 0.015 0.000 2.058 63 E HA -0.241 4.109 4.350 -0.001 0.000 0.194 63 E C 2.163 178.778 176.600 0.025 0.000 0.997 63 E CA 1.329 57.740 56.400 0.019 0.000 0.801 63 E CB -0.178 29.536 29.700 0.022 0.000 0.746 63 E HN 0.485 nan 8.360 nan 0.000 0.450 64 K N 0.401 120.815 120.400 0.023 0.000 2.097 64 K HA -0.127 4.192 4.320 -0.001 0.000 0.206 64 K C 2.180 178.809 176.600 0.048 0.000 1.049 64 K CA 0.885 57.194 56.287 0.036 0.000 0.933 64 K CB -0.040 32.471 32.500 0.019 0.000 0.717 64 K HN 0.113 nan 8.250 nan 0.000 0.442 65 I N 1.216 121.784 120.570 -0.004 0.000 2.142 65 I HA -0.269 3.901 4.170 -0.001 0.000 0.240 65 I C 2.321 178.460 176.117 0.037 0.000 1.078 65 I CA 1.144 62.413 61.300 -0.051 0.000 1.343 65 I CB -0.847 37.048 38.000 -0.176 0.000 1.046 65 I HN 0.180 nan 8.210 nan 0.000 0.405 66 L N 0.623 121.858 121.223 0.019 0.000 2.013 66 L HA -0.269 4.071 4.340 -0.001 0.000 0.212 66 L C 2.864 179.755 176.870 0.035 0.000 1.073 66 L CA 2.179 57.027 54.840 0.014 0.000 0.753 66 L CB -1.411 40.649 42.059 0.001 0.000 0.890 66 L HN 0.317 nan 8.230 nan 0.000 0.432 67 S N -1.331 114.405 115.700 0.060 0.000 2.368 67 S HA -0.266 4.204 4.470 -0.001 0.000 0.225 67 S C 2.093 176.770 174.600 0.128 0.000 1.030 67 S CA 1.165 59.413 58.200 0.080 0.000 0.999 67 S CB -0.422 62.828 63.200 0.083 0.000 0.844 67 S HN 0.485 nan 8.310 nan 0.000 0.459 68 Y N 1.603 121.915 120.300 0.021 0.000 2.293 68 Y HA 0.076 4.626 4.550 -0.001 0.000 0.291 68 Y C 1.873 177.811 175.900 0.063 0.000 1.137 68 Y CA 1.026 59.156 58.100 0.050 0.000 1.202 68 Y CB -0.323 38.150 38.460 0.021 0.000 0.990 68 Y HN 0.236 nan 8.280 nan 0.000 0.537 69 L N 0.334 121.532 121.223 -0.042 0.000 2.201 69 L HA -0.147 4.193 4.340 -0.001 0.000 0.212 69 L C 0.924 177.745 176.870 -0.081 0.000 1.105 69 L CA 1.923 56.694 54.840 -0.116 0.000 0.775 69 L CB -1.409 40.628 42.059 -0.036 0.000 0.913 69 L HN 0.285 nan 8.230 nan 0.000 0.440 70 D N 0.038 120.421 120.400 -0.028 0.000 2.811 70 D HA -0.191 4.448 4.640 -0.001 0.000 0.231 70 D C 0.881 177.194 176.300 0.023 0.000 1.157 70 D CA 0.981 54.983 54.000 0.003 0.000 0.716 70 D CB -0.642 40.157 40.800 -0.002 0.000 1.077 70 D HN 0.310 nan 8.370 nan 0.000 0.428 71 T N -1.563 113.000 114.554 0.015 0.000 2.801 71 T HA 0.250 4.599 4.350 -0.001 0.000 0.324 71 T C 0.832 175.586 174.700 0.091 0.000 1.088 71 T CA 0.769 62.904 62.100 0.059 0.000 0.975 71 T CB 0.909 69.733 68.868 -0.073 0.000 1.316 71 T HN 0.181 nan 8.240 nan 0.000 0.533 72 D N -1.876 118.637 120.400 0.187 0.000 2.186 72 D HA 0.107 4.747 4.640 -0.001 0.000 0.316 72 D C 0.756 177.190 176.300 0.223 0.000 1.071 72 D CA 0.024 54.133 54.000 0.183 0.000 0.869 72 D CB -0.041 40.876 40.800 0.194 0.000 1.623 72 D HN 0.460 nan 8.370 nan 0.000 0.531 73 F N 0.511 120.477 119.950 0.027 0.000 2.661 73 F HA 0.510 5.037 4.527 -0.000 0.000 0.306 73 F C -0.467 175.357 175.800 0.040 0.000 1.094 73 F CA -0.763 57.255 58.000 0.030 0.000 1.254 73 F CB -0.510 38.507 39.000 0.028 0.000 1.040 73 F HN -0.254 nan 8.300 nan 0.000 0.562 74 L N 1.909 122.787 121.223 -0.576 0.000 2.309 74 L HA 0.588 4.928 4.340 -0.001 0.000 0.282 74 L C 0.472 177.236 176.870 -0.177 0.000 1.036 74 L CA -0.865 53.692 54.840 -0.472 0.000 0.806 74 L CB 1.745 43.478 42.059 -0.543 0.000 1.220 74 L HN 0.317 nan 8.230 nan 0.000 0.429 75 S N 1.135 116.772 115.700 -0.104 0.000 2.726 75 S HA 0.338 4.807 4.470 -0.001 0.000 0.308 75 S C 0.665 175.255 174.600 -0.017 0.000 1.115 75 S CA -0.842 57.336 58.200 -0.037 0.000 0.965 75 S CB 1.589 64.785 63.200 -0.006 0.000 1.145 75 S HN 0.737 nan 8.310 nan 0.000 0.532 76 K N 0.491 120.893 120.400 0.004 0.000 2.442 76 K HA -0.103 4.217 4.320 -0.001 0.000 0.199 76 K C 0.824 177.447 176.600 0.037 0.000 1.044 76 K CA 1.650 57.949 56.287 0.020 0.000 0.941 76 K CB -0.796 31.716 32.500 0.020 0.000 0.759 76 K HN 0.650 nan 8.250 nan 0.000 0.472 77 N N 0.496 119.218 118.700 0.036 0.000 2.463 77 N HA -0.006 4.733 4.740 -0.001 0.000 0.181 77 N C 0.256 175.815 175.510 0.082 0.000 1.078 77 N CA 0.353 53.437 53.050 0.057 0.000 0.902 77 N CB 0.100 38.617 38.487 0.051 0.000 0.970 77 N HN 0.374 nan 8.380 nan 0.000 0.451 78 N N -0.252 118.486 118.700 0.064 0.000 2.230 78 N HA 0.102 4.841 4.740 -0.001 0.000 0.202 78 N C -1.201 174.378 175.510 0.115 0.000 1.119 78 N CA 0.074 53.176 53.050 0.087 0.000 0.851 78 N CB 0.998 39.493 38.487 0.014 0.000 0.990 78 N HN -0.108 nan 8.380 nan 0.000 0.497 79 V N -0.761 119.225 119.914 0.118 0.000 2.760 79 V HA 0.599 4.719 4.120 -0.001 0.000 0.309 79 V C -0.244 175.953 176.094 0.173 0.000 1.077 79 V CA -0.810 61.582 62.300 0.154 0.000 0.910 79 V CB 1.835 33.736 31.823 0.130 0.000 1.008 79 V HN -0.051 nan 8.190 nan 0.000 0.424 80 S N 1.731 117.562 115.700 0.219 0.000 2.851 80 S HA 0.901 5.371 4.470 -0.001 0.000 0.313 80 S C -1.364 173.407 174.600 0.285 0.000 1.163 80 S CA -0.341 58.013 58.200 0.256 0.000 0.850 80 S CB 2.143 65.577 63.200 0.391 0.000 1.245 80 S HN 0.810 nan 8.310 nan 0.000 0.558 81 V N -0.168 119.935 119.914 0.316 0.000 3.141 81 V HA 0.977 5.097 4.120 -0.001 0.000 0.312 81 V C -0.036 176.264 176.094 0.344 0.000 1.157 81 V CA 0.287 62.769 62.300 0.303 0.000 1.041 81 V CB 1.768 33.718 31.823 0.212 0.000 1.071 81 V HN 1.153 nan 8.190 nan 0.000 0.441 82 G N 1.074 110.046 108.800 0.286 0.000 2.690 82 G HA2 0.312 4.272 3.960 -0.001 0.000 0.291 82 G HA3 0.312 4.272 3.960 -0.001 0.000 0.291 82 G C -1.079 173.928 174.900 0.178 0.000 1.403 82 G CA -0.764 44.499 45.100 0.272 0.000 0.864 82 G HN 0.706 nan 8.290 nan 0.000 0.480 83 N N 0.428 119.207 118.700 0.131 0.000 3.127 83 N HA 0.454 5.193 4.740 -0.001 0.000 0.317 83 N C 0.698 176.257 175.510 0.081 0.000 1.242 83 N CA 1.206 54.303 53.050 0.078 0.000 1.203 83 N CB -0.673 37.833 38.487 0.032 0.000 1.462 83 N HN 1.473 nan 8.380 nan 0.000 0.546 84 G N -0.407 108.463 108.800 0.116 0.000 2.619 84 G HA2 0.007 3.967 3.960 -0.001 0.000 0.686 84 G HA3 0.007 3.967 3.960 -0.001 0.000 0.686 84 G C 0.536 175.527 174.900 0.151 0.000 1.256 84 G CA -0.338 44.837 45.100 0.125 0.000 0.826 84 G HN 0.523 nan 8.290 nan 0.000 0.619 85 A N -0.416 122.487 122.820 0.138 0.000 2.067 85 A HA 0.124 4.444 4.320 -0.001 0.000 0.219 85 A C 1.987 179.705 177.584 0.223 0.000 1.158 85 A CA 2.325 54.444 52.037 0.138 0.000 0.661 85 A CB -0.338 18.694 19.000 0.053 0.000 0.801 85 A HN 0.735 nan 8.150 nan 0.000 0.452 86 D N -0.178 120.371 120.400 0.249 0.000 2.116 86 D HA -0.194 4.446 4.640 -0.001 0.000 0.193 86 D C 1.868 178.333 176.300 0.274 0.000 0.998 86 D CA 1.593 55.832 54.000 0.399 0.000 0.836 86 D CB -0.292 40.738 40.800 0.384 0.000 0.951 86 D HN 0.697 nan 8.370 nan 0.000 0.449 87 E N 0.051 120.330 120.200 0.132 0.000 2.110 87 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 87 E C 2.149 178.917 176.600 0.281 0.000 0.988 87 E CA 0.558 57.010 56.400 0.087 0.000 0.804 87 E CB 0.097 29.834 29.700 0.060 0.000 0.745 87 E HN 0.170 nan 8.360 nan 0.000 0.458 88 I N 1.111 121.871 120.570 0.317 0.000 2.142 88 I HA -0.296 3.874 4.170 -0.001 0.000 0.240 88 I C 2.539 178.920 176.117 0.440 0.000 1.078 88 I CA 1.194 62.714 61.300 0.368 0.000 1.343 88 I CB -1.121 37.009 38.000 0.218 0.000 1.046 88 I HN 0.231 nan 8.210 nan 0.000 0.405 89 I N -0.014 120.813 120.570 0.428 0.000 2.151 89 I HA -0.384 3.786 4.170 -0.001 0.000 0.243 89 I C 2.771 179.155 176.117 0.446 0.000 1.080 89 I CA 1.823 63.392 61.300 0.449 0.000 1.339 89 I CB -0.582 37.660 38.000 0.404 0.000 1.039 89 I HN 0.128 nan 8.210 nan 0.000 0.409 90 Y N 1.350 121.774 120.300 0.206 0.000 2.097 90 Y HA -0.295 4.254 4.550 -0.001 0.000 0.282 90 Y C 2.607 178.585 175.900 0.130 0.000 1.152 90 Y CA 2.386 60.504 58.100 0.030 0.000 1.136 90 Y CB -0.303 37.987 38.460 -0.284 0.000 0.975 90 Y HN 0.108 nan 8.280 nan 0.000 0.498 91 V N -1.555 118.610 119.914 0.419 0.000 2.427 91 V HA -0.299 3.821 4.120 -0.001 0.000 0.248 91 V C 2.044 178.332 176.094 0.322 0.000 1.051 91 V CA 2.096 64.582 62.300 0.309 0.000 1.048 91 V CB -0.794 31.214 31.823 0.308 0.000 0.666 91 V HN 0.510 nan 8.190 nan 0.000 0.456 92 M N -0.565 119.326 119.600 0.485 0.000 2.159 92 M HA -0.123 4.357 4.480 -0.001 0.000 0.263 92 M C 2.379 179.024 176.300 0.576 0.000 1.063 92 M CA 2.384 58.045 55.300 0.602 0.000 1.110 92 M CB -0.412 32.642 32.600 0.756 0.000 1.374 92 M HN 0.336 nan 8.290 nan 0.000 0.411 93 M N -0.213 119.673 119.600 0.477 0.000 2.358 93 M HA -0.160 4.319 4.480 -0.001 0.000 0.264 93 M C 1.746 178.169 176.300 0.206 0.000 1.064 93 M CA 1.230 56.751 55.300 0.368 0.000 1.093 93 M CB -0.251 32.483 32.600 0.223 0.000 1.401 93 M HN 0.306 nan 8.290 nan 0.000 0.440 94 L N -1.182 120.112 121.223 0.119 0.000 2.446 94 L HA -0.014 4.325 4.340 -0.001 0.000 0.219 94 L C 2.165 179.042 176.870 0.012 0.000 1.116 94 L CA 0.379 55.236 54.840 0.028 0.000 0.844 94 L CB -0.231 41.813 42.059 -0.025 0.000 0.970 94 L HN 0.346 nan 8.230 nan 0.000 0.457 95 M N -1.324 118.294 119.600 0.030 0.000 2.394 95 M HA 0.082 4.562 4.480 -0.001 0.000 0.266 95 M C -0.010 176.036 176.300 -0.424 0.000 1.098 95 M CA 0.969 56.137 55.300 -0.220 0.000 1.149 95 M CB 0.308 32.709 32.600 -0.331 0.000 1.369 95 M HN -0.049 nan 8.290 nan 0.000 0.450 96 F N 0.249 120.228 119.950 0.048 0.000 2.432 96 F HA 0.131 4.657 4.527 -0.000 0.000 0.329 96 F C 1.375 177.206 175.800 0.051 0.000 1.076 96 F CA -0.851 57.173 58.000 0.040 0.000 1.018 96 F CB 0.446 39.474 39.000 0.046 0.000 1.201 96 F HN -0.026 nan 8.300 nan 0.000 0.489 97 D N 0.898 121.418 120.400 0.200 0.000 2.263 97 D HA -0.123 4.517 4.640 -0.001 0.000 0.208 97 D C 0.357 176.747 176.300 0.150 0.000 0.971 97 D CA 1.072 55.151 54.000 0.131 0.000 0.867 97 D CB 0.317 41.175 40.800 0.097 0.000 0.929 97 D HN 0.496 nan 8.370 nan 0.000 0.492 98 R N -0.682 119.936 120.500 0.198 0.000 2.634 98 R HA 0.269 4.608 4.340 -0.001 0.000 0.263 98 R C -1.707 174.693 176.300 0.167 0.000 1.060 98 R CA -0.578 55.618 56.100 0.161 0.000 0.898 98 R CB 1.643 31.997 30.300 0.089 0.000 1.253 98 R HN -0.194 nan 8.270 nan 0.000 0.461 99 S N 1.644 117.465 115.700 0.203 0.000 2.472 99 S HA 0.632 5.102 4.470 -0.001 0.000 0.303 99 S C -1.060 173.570 174.600 0.050 0.000 1.099 99 S CA -0.649 57.694 58.200 0.238 0.000 1.077 99 S CB 1.953 65.464 63.200 0.518 0.000 1.031 99 S HN 0.312 nan 8.310 nan 0.000 0.487 100 V N 4.132 123.998 119.914 -0.081 0.000 2.638 100 V HA 0.755 4.875 4.120 -0.001 0.000 0.306 100 V C -1.083 174.687 176.094 -0.538 0.000 1.052 100 V CA -0.799 61.257 62.300 -0.406 0.000 0.885 100 V CB 0.943 32.579 31.823 -0.312 0.000 0.999 100 V HN 0.875 nan 8.190 nan 0.000 0.424 101 F N 1.692 121.322 119.950 -0.534 0.000 2.686 101 F HA 0.863 5.390 4.527 -0.000 0.000 0.311 101 F C -1.501 173.877 175.800 -0.702 0.000 1.128 101 F CA -1.730 55.804 58.000 -0.776 0.000 0.946 101 F CB 1.503 40.292 39.000 -0.352 0.000 1.336 101 F HN 0.261 nan 8.300 nan 0.000 0.457 102 F N 1.693 121.839 119.950 0.328 0.000 2.500 102 F HA 0.555 5.082 4.527 -0.000 0.000 0.349 102 F C -2.675 173.299 175.800 0.290 0.000 1.127 102 F CA -2.609 55.538 58.000 0.244 0.000 0.998 102 F CB 1.226 40.324 39.000 0.163 0.000 1.237 102 F HN 0.145 nan 8.300 nan 0.000 0.439 103 P HA 0.094 nan 4.420 nan 0.000 0.269 103 P C -2.599 174.847 177.300 0.243 0.000 1.215 103 P CA -1.373 61.913 63.100 0.310 0.000 0.780 103 P CB 0.406 32.269 31.700 0.271 0.000 0.898 104 P HA 0.106 nan 4.420 nan 0.000 0.276 104 P C -0.245 177.114 177.300 0.098 0.000 1.253 104 P CA 0.568 63.708 63.100 0.066 0.000 0.766 104 P CB 0.551 32.183 31.700 -0.113 0.000 0.845 105 T N 2.520 117.153 114.554 0.132 0.000 2.681 105 T HA 0.233 4.582 4.350 -0.001 0.000 0.296 105 T C -1.252 173.501 174.700 0.089 0.000 1.157 105 T CA -0.570 61.645 62.100 0.190 0.000 1.025 105 T CB 0.356 69.471 68.868 0.411 0.000 1.441 105 T HN 0.147 nan 8.240 nan 0.000 0.504 106 Y N 2.690 122.887 120.300 -0.172 0.000 2.804 106 Y HA 0.147 4.697 4.550 -0.001 0.000 0.338 106 Y C 1.868 177.434 175.900 -0.557 0.000 1.252 106 Y CA 0.292 58.099 58.100 -0.488 0.000 1.576 106 Y CB 0.105 37.993 38.460 -0.952 0.000 1.223 106 Y HN 0.704 nan 8.280 nan 0.000 0.536 107 S N 2.174 117.632 115.700 -0.403 0.000 2.440 107 S HA -0.210 4.259 4.470 -0.001 0.000 0.238 107 S C 1.924 176.025 174.600 -0.830 0.000 1.010 107 S CA 1.320 59.240 58.200 -0.466 0.000 0.972 107 S CB -1.025 62.017 63.200 -0.263 0.000 0.774 107 S HN 0.773 nan 8.310 nan 0.000 0.501 108 C N 0.607 118.999 119.300 -1.513 0.000 2.456 108 C HA 0.149 4.609 4.460 -0.001 0.000 0.279 108 C C 2.152 176.312 174.990 -1.384 0.000 1.427 108 C CA -0.213 57.817 59.018 -1.647 0.000 1.778 108 C CB -1.829 24.532 27.740 -2.297 0.000 1.842 108 C HN 0.601 nan 8.230 nan 0.000 0.531 109 Y N 1.147 120.758 120.300 -1.149 0.000 2.114 109 Y HA -0.164 4.385 4.550 -0.001 0.000 0.284 109 Y C 2.675 178.001 175.900 -0.957 0.000 1.143 109 Y CA 1.397 58.760 58.100 -1.228 0.000 1.135 109 Y CB -0.906 36.389 38.460 -1.940 0.000 0.980 109 Y HN 0.262 nan 8.280 nan 0.000 0.499 110 R N 0.262 120.433 120.500 -0.548 0.000 2.073 110 R HA -0.138 4.202 4.340 -0.001 0.000 0.234 110 R C 2.219 178.451 176.300 -0.113 0.000 1.134 110 R CA 1.648 57.623 56.100 -0.208 0.000 0.952 110 R CB -0.512 29.825 30.300 0.061 0.000 0.850 110 R HN 0.307 nan 8.270 nan 0.000 0.433 111 I N 0.294 120.798 120.570 -0.111 0.000 2.118 111 I HA -0.332 3.838 4.170 -0.001 0.000 0.241 111 I C 2.009 178.246 176.117 0.200 0.000 1.070 111 I CA 1.296 62.664 61.300 0.113 0.000 1.327 111 I CB -0.412 37.533 38.000 -0.092 0.000 1.034 111 I HN 0.134 nan 8.210 nan 0.000 0.405 112 F N 1.144 121.039 119.950 -0.092 0.000 2.075 112 F HA -0.191 4.336 4.527 -0.000 0.000 0.297 112 F C 2.723 178.451 175.800 -0.120 0.000 1.113 112 F CA 1.087 59.068 58.000 -0.032 0.000 1.218 112 F CB -1.608 37.384 39.000 -0.013 0.000 0.984 112 F HN 0.055 nan 8.300 nan 0.000 0.472 113 A N -0.055 122.764 122.820 -0.002 0.000 1.908 113 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 113 A C 2.290 179.811 177.584 -0.105 0.000 1.181 113 A CA 1.888 53.851 52.037 -0.123 0.000 0.627 113 A CB -0.731 18.033 19.000 -0.394 0.000 0.818 113 A HN 0.347 nan 8.150 nan 0.000 0.445 114 K N -0.565 119.761 120.400 -0.123 0.000 2.155 114 K HA 0.049 4.368 4.320 -0.001 0.000 0.203 114 K C 2.269 178.881 176.600 0.019 0.000 1.052 114 K CA 0.853 57.131 56.287 -0.015 0.000 0.948 114 K CB -0.245 32.230 32.500 -0.043 0.000 0.728 114 K HN 0.453 nan 8.250 nan 0.000 0.448 115 A N 0.726 123.578 122.820 0.054 0.000 1.873 115 A HA -0.105 4.214 4.320 -0.001 0.000 0.215 115 A C 2.202 179.793 177.584 0.012 0.000 1.186 115 A CA 1.277 53.357 52.037 0.072 0.000 0.616 115 A CB -0.457 18.643 19.000 0.167 0.000 0.823 115 A HN 0.099 nan 8.150 nan 0.000 0.442 116 V N -0.717 119.162 119.914 -0.058 0.000 3.306 116 V HA 0.200 4.320 4.120 -0.001 0.000 0.264 116 V C 1.692 177.764 176.094 -0.036 0.000 1.149 116 V CA 1.163 63.388 62.300 -0.125 0.000 1.143 116 V CB -0.673 30.974 31.823 -0.293 0.000 0.767 116 V HN 1.143 nan 8.190 nan 0.000 0.476 117 G N 0.467 109.275 108.800 0.013 0.000 2.198 117 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.257 117 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.257 117 G C 0.227 175.182 174.900 0.092 0.000 1.042 117 G CA 0.318 45.454 45.100 0.059 0.000 0.791 117 G HN 1.014 nan 8.290 nan 0.000 0.502 118 A N -0.061 122.823 122.820 0.107 0.000 2.332 118 A HA 0.668 4.988 4.320 -0.001 0.000 0.258 118 A C 0.835 178.602 177.584 0.305 0.000 1.087 118 A CA 0.131 52.263 52.037 0.159 0.000 0.802 118 A CB 0.481 19.567 19.000 0.142 0.000 1.042 118 A HN 0.899 nan 8.150 nan 0.000 0.489 119 K N 1.249 121.801 120.400 0.253 0.000 2.276 119 K HA 0.499 4.819 4.320 -0.001 0.000 0.285 119 K C -1.043 175.748 176.600 0.319 0.000 1.062 119 K CA 0.001 56.425 56.287 0.229 0.000 0.918 119 K CB 0.079 32.645 32.500 0.110 0.000 1.055 119 K HN 0.592 nan 8.250 nan 0.000 0.477 120 F N 0.820 120.786 119.950 0.026 0.000 2.706 120 F HA 0.736 5.263 4.527 -0.000 0.000 0.328 120 F C -1.594 174.121 175.800 -0.142 0.000 1.123 120 F CA -1.778 56.193 58.000 -0.050 0.000 0.978 120 F CB 1.216 40.229 39.000 0.021 0.000 1.404 120 F HN 0.256 nan 8.300 nan 0.000 0.497 121 L N 1.685 122.731 121.223 -0.296 0.000 2.543 121 L HA 0.436 4.776 4.340 -0.001 0.000 0.265 121 L C -1.623 175.005 176.870 -0.403 0.000 0.945 121 L CA -0.218 54.406 54.840 -0.359 0.000 0.869 121 L CB 2.212 44.136 42.059 -0.226 0.000 1.294 121 L HN 0.937 nan 8.230 nan 0.000 0.405 122 E N 4.526 124.574 120.200 -0.255 0.000 2.109 122 E HA 0.474 4.824 4.350 -0.001 0.000 0.278 122 E C -0.881 175.713 176.600 -0.010 0.000 0.954 122 E CA -0.636 55.665 56.400 -0.164 0.000 0.779 122 E CB 2.475 32.227 29.700 0.087 0.000 1.093 122 E HN 0.372 nan 8.360 nan 0.000 0.401 123 V N 3.581 123.548 119.914 0.087 0.000 2.304 123 V HA 0.255 4.374 4.120 -0.001 0.000 0.278 123 V C -2.347 173.947 176.094 0.334 0.000 1.018 123 V CA -2.556 59.876 62.300 0.221 0.000 0.814 123 V CB 0.671 32.676 31.823 0.303 0.000 1.021 123 V HN 0.533 nan 8.190 nan 0.000 0.440 124 P HA 0.066 nan 4.420 nan 0.000 0.264 124 P C 0.174 177.578 177.300 0.173 0.000 1.183 124 P CA 0.216 63.443 63.100 0.211 0.000 0.763 124 P CB 0.544 32.330 31.700 0.144 0.000 0.807 125 L N 1.810 123.144 121.223 0.186 0.000 2.479 125 L HA 0.119 4.458 4.340 -0.001 0.000 0.270 125 L C 1.504 178.405 176.870 0.051 0.000 1.236 125 L CA -0.066 54.834 54.840 0.101 0.000 0.823 125 L CB -0.266 41.889 42.059 0.159 0.000 1.098 125 L HN 0.440 nan 8.230 nan 0.000 0.500 126 T N -2.011 112.547 114.554 0.007 0.000 2.701 126 T HA 0.018 4.367 4.350 -0.001 0.000 0.303 126 T C 0.940 175.632 174.700 -0.013 0.000 1.030 126 T CA -0.535 61.561 62.100 -0.007 0.000 1.010 126 T CB 0.695 69.548 68.868 -0.025 0.000 1.007 126 T HN 0.634 nan 8.240 nan 0.000 0.532 127 K N 0.372 120.760 120.400 -0.020 0.000 2.147 127 K HA -0.141 4.179 4.320 -0.001 0.000 0.205 127 K C 0.879 177.438 176.600 -0.068 0.000 1.049 127 K CA 1.581 57.849 56.287 -0.032 0.000 0.936 127 K CB -0.273 32.203 32.500 -0.040 0.000 0.722 127 K HN 0.796 nan 8.250 nan 0.000 0.446 128 D N 0.834 121.184 120.400 -0.083 0.000 2.460 128 D HA -0.010 4.629 4.640 -0.001 0.000 0.229 128 D C 0.234 176.414 176.300 -0.200 0.000 1.170 128 D CA -0.144 53.782 54.000 -0.123 0.000 0.827 128 D CB -0.500 40.242 40.800 -0.097 0.000 0.973 128 D HN 0.249 nan 8.370 nan 0.000 0.496 129 L N -0.991 120.110 121.223 -0.203 0.000 3.717 129 L HA -0.301 4.039 4.340 -0.001 0.000 0.414 129 L C 0.105 176.846 176.870 -0.215 0.000 1.228 129 L CA 0.657 55.292 54.840 -0.341 0.000 0.918 129 L CB -1.755 39.721 42.059 -0.971 0.000 1.865 129 L HN 0.219 nan 8.230 nan 0.000 0.922 130 R N 0.212 120.688 120.500 -0.039 0.000 2.674 130 R HA 0.711 5.050 4.340 -0.001 0.000 0.266 130 R C 0.278 176.608 176.300 0.050 0.000 1.016 130 R CA -1.120 55.026 56.100 0.078 0.000 1.062 130 R CB 1.558 31.865 30.300 0.011 0.000 1.142 130 R HN 0.075 nan 8.270 nan 0.000 0.517 131 I N 4.104 124.651 120.570 -0.038 0.000 2.533 131 I HA 0.086 4.256 4.170 -0.001 0.000 0.284 131 I C -1.488 174.451 176.117 -0.296 0.000 1.109 131 I CA -1.488 59.555 61.300 -0.428 0.000 1.412 131 I CB 0.415 38.048 38.000 -0.611 0.000 1.396 131 I HN 0.295 nan 8.210 nan 0.000 0.543 132 P HA 0.158 nan 4.420 nan 0.000 0.282 132 P C -0.639 176.593 177.300 -0.114 0.000 1.287 132 P CA -0.557 62.461 63.100 -0.137 0.000 0.792 132 P CB 0.725 32.386 31.700 -0.065 0.000 1.163 133 E N -0.304 119.867 120.200 -0.049 0.000 2.344 133 E HA 0.289 4.639 4.350 -0.001 0.000 0.270 133 E C -0.155 176.445 176.600 0.000 0.000 1.021 133 E CA 0.017 56.402 56.400 -0.025 0.000 0.887 133 E CB 0.708 30.401 29.700 -0.011 0.000 0.997 133 E HN 0.297 nan 8.360 nan 0.000 0.429 134 V N 0.210 120.131 119.914 0.012 0.000 2.969 134 V HA 0.399 4.519 4.120 -0.001 0.000 0.304 134 V C -0.658 175.453 176.094 0.029 0.000 1.192 134 V CA -1.225 61.100 62.300 0.041 0.000 0.962 134 V CB 1.804 33.691 31.823 0.106 0.000 1.045 134 V HN 0.537 nan 8.190 nan 0.000 0.428 135 N N 1.948 120.662 118.700 0.023 0.000 2.500 135 N HA 0.677 5.417 4.740 -0.001 0.000 0.236 135 N C -0.712 174.809 175.510 0.018 0.000 1.022 135 N CA -0.361 52.699 53.050 0.017 0.000 0.935 135 N CB 1.724 40.217 38.487 0.011 0.000 1.147 135 N HN 0.633 nan 8.380 nan 0.000 0.512 136 V N 0.336 120.262 119.914 0.021 0.000 3.158 136 V HA 0.915 5.034 4.120 -0.001 0.000 0.311 136 V C 0.567 176.676 176.094 0.026 0.000 1.181 136 V CA -0.780 61.532 62.300 0.019 0.000 1.054 136 V CB 2.041 33.873 31.823 0.015 0.000 1.085 136 V HN 0.730 nan 8.190 nan 0.000 0.446 137 G N -0.370 108.450 108.800 0.033 0.000 2.340 137 G HA2 0.402 4.362 3.960 -0.001 0.000 0.299 137 G HA3 0.402 4.362 3.960 -0.001 0.000 0.299 137 G C -1.334 173.612 174.900 0.077 0.000 1.291 137 G CA -0.812 44.318 45.100 0.050 0.000 0.841 137 G HN 0.603 nan 8.290 nan 0.000 0.500 138 E N -0.370 119.889 120.200 0.097 0.000 2.568 138 E HA 0.311 4.660 4.350 -0.001 0.000 0.262 138 E C 1.296 177.982 176.600 0.145 0.000 0.961 138 E CA 1.842 58.326 56.400 0.140 0.000 0.945 138 E CB 0.466 30.240 29.700 0.123 0.000 0.924 138 E HN 1.748 nan 8.360 nan 0.000 0.467 139 G N 3.200 112.130 108.800 0.218 0.000 2.232 139 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.226 139 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.226 139 G C -0.143 174.920 174.900 0.272 0.000 0.996 139 G CA -0.031 45.200 45.100 0.218 0.000 0.626 139 G HN 0.553 nan 8.290 nan 0.000 0.509 140 D N -0.202 120.314 120.400 0.194 0.000 2.181 140 D HA 0.634 5.273 4.640 -0.001 0.000 0.248 140 D C -0.301 175.931 176.300 -0.114 0.000 1.020 140 D CA -0.174 53.874 54.000 0.080 0.000 0.891 140 D CB 2.245 43.059 40.800 0.022 0.000 1.187 140 D HN 0.404 nan 8.370 nan 0.000 0.443 141 V N 2.444 122.188 119.914 -0.284 0.000 2.531 141 V HA 0.466 4.585 4.120 -0.001 0.000 0.301 141 V C -1.143 174.648 176.094 -0.505 0.000 1.034 141 V CA -0.661 61.238 62.300 -0.669 0.000 0.865 141 V CB 1.835 32.965 31.823 -1.153 0.000 0.995 141 V HN 0.277 nan 8.190 nan 0.000 0.424 142 V N 8.002 127.612 119.914 -0.508 0.000 2.384 142 V HA 0.610 4.730 4.120 -0.001 0.000 0.287 142 V C -0.882 174.896 176.094 -0.527 0.000 1.020 142 V CA -0.379 61.670 62.300 -0.418 0.000 0.850 142 V CB 1.390 33.078 31.823 -0.225 0.000 0.987 142 V HN 0.734 nan 8.190 nan 0.000 0.436 143 F N 7.341 127.109 119.950 -0.304 0.000 2.424 143 F HA 0.573 5.099 4.527 -0.001 0.000 0.356 143 F C 0.436 176.096 175.800 -0.234 0.000 1.110 143 F CA -0.318 57.460 58.000 -0.369 0.000 1.161 143 F CB 0.987 39.434 39.000 -0.922 0.000 1.115 143 F HN 0.319 nan 8.300 nan 0.000 0.507 144 I N 6.390 126.980 120.570 0.034 0.000 2.521 144 I HA 0.248 4.418 4.170 -0.001 0.000 0.277 144 I C -2.478 173.717 176.117 0.129 0.000 1.054 144 I CA -2.115 59.212 61.300 0.046 0.000 1.117 144 I CB 1.642 39.534 38.000 -0.180 0.000 1.217 144 I HN 0.270 nan 8.210 nan 0.000 0.469 145 P HA 0.162 nan 4.420 nan 0.000 0.281 145 P C -1.036 176.400 177.300 0.227 0.000 1.252 145 P CA -0.292 62.962 63.100 0.256 0.000 0.778 145 P CB 1.025 32.900 31.700 0.291 0.000 0.895 146 N N 3.705 122.481 118.700 0.127 0.000 2.581 146 N HA 0.346 5.086 4.740 -0.001 0.000 0.279 146 N C -2.780 172.764 175.510 0.056 0.000 1.124 146 N CA -1.956 51.128 53.050 0.058 0.000 0.833 146 N CB 0.927 39.400 38.487 -0.023 0.000 1.338 146 N HN 0.121 nan 8.380 nan 0.000 0.533 147 P HA 0.006 nan 4.420 nan 0.000 0.267 147 P C -0.699 176.579 177.300 -0.037 0.000 1.201 147 P CA -0.048 62.961 63.100 -0.152 0.000 0.775 147 P CB 0.482 32.081 31.700 -0.169 0.000 0.854 148 N N 2.055 120.599 118.700 -0.260 0.000 2.503 148 N HA 0.075 4.815 4.740 -0.001 0.000 0.267 148 N C -0.358 175.111 175.510 -0.068 0.000 1.214 148 N CA -0.103 52.864 53.050 -0.140 0.000 0.959 148 N CB 0.153 38.371 38.487 -0.447 0.000 1.142 148 N HN 0.262 nan 8.380 nan 0.000 0.455 149 N N 2.112 120.806 118.700 -0.009 0.000 2.392 149 N HA 0.371 5.111 4.740 -0.001 0.000 0.283 149 N C -2.540 172.829 175.510 -0.235 0.000 1.003 149 N CA -1.947 51.023 53.050 -0.133 0.000 0.892 149 N CB 1.940 40.413 38.487 -0.023 0.000 1.193 149 N HN 0.443 nan 8.380 nan 0.000 0.487 150 P HA 0.175 nan 4.420 nan 0.000 0.276 150 P C 0.633 177.582 177.300 -0.585 0.000 1.585 150 P CA 0.011 62.668 63.100 -0.738 0.000 1.162 150 P CB 0.092 31.011 31.700 -1.301 0.000 1.556 151 T N -4.768 109.523 114.554 -0.439 0.000 2.937 151 T HA 0.190 4.539 4.350 -0.001 0.000 0.260 151 T C 1.725 176.407 174.700 -0.030 0.000 1.051 151 T CA 1.339 63.231 62.100 -0.346 0.000 1.141 151 T CB -1.083 67.706 68.868 -0.133 0.000 0.879 151 T HN 0.174 nan 8.240 nan 0.000 0.459 152 G N 2.418 111.195 108.800 -0.039 0.000 2.179 152 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.260 152 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.260 152 G C 0.148 174.886 174.900 -0.271 0.000 0.977 152 G CA 0.326 45.313 45.100 -0.188 0.000 0.641 152 G HN 1.202 nan 8.290 nan 0.000 0.533 153 H N -0.448 118.465 119.070 -0.262 0.000 2.603 153 H HA 0.594 5.150 4.556 -0.000 0.000 0.370 153 H C -0.532 174.566 175.328 -0.383 0.000 1.225 153 H CA 0.130 55.998 56.048 -0.300 0.000 1.410 153 H CB 1.408 30.984 29.762 -0.310 0.000 1.495 153 H HN 0.190 nan 8.280 nan 0.000 0.602 154 V N 3.722 123.454 119.914 -0.304 0.000 2.357 154 V HA 0.132 4.252 4.120 -0.001 0.000 0.284 154 V C -0.151 175.885 176.094 -0.096 0.000 1.018 154 V CA -0.561 61.565 62.300 -0.289 0.000 0.841 154 V CB 0.171 31.884 31.823 -0.183 0.000 0.991 154 V HN 0.541 nan 8.190 nan 0.000 0.437 155 F N 2.372 122.305 119.950 -0.027 0.000 2.496 155 F HA 0.246 4.773 4.527 -0.001 0.000 0.344 155 F C 1.152 176.974 175.800 0.036 0.000 1.155 155 F CA 0.121 58.142 58.000 0.035 0.000 1.302 155 F CB 0.548 39.524 39.000 -0.040 0.000 1.159 155 F HN 0.464 nan 8.300 nan 0.000 0.595 156 E N 1.047 121.406 120.200 0.264 0.000 2.280 156 E HA 0.266 4.616 4.350 -0.001 0.000 0.264 156 E C 0.876 177.602 176.600 0.209 0.000 1.064 156 E CA -0.736 55.788 56.400 0.206 0.000 0.900 156 E CB 1.014 30.801 29.700 0.146 0.000 1.123 156 E HN 0.519 nan 8.360 nan 0.000 0.418 157 R N 1.125 121.762 120.500 0.229 0.000 2.091 157 R HA -0.211 4.129 4.340 -0.001 0.000 0.238 157 R C 2.072 178.476 176.300 0.174 0.000 1.136 157 R CA 1.510 57.746 56.100 0.227 0.000 0.959 157 R CB -0.135 30.265 30.300 0.167 0.000 0.856 157 R HN 0.652 nan 8.270 nan 0.000 0.437 158 E N 1.235 121.516 120.200 0.134 0.000 2.085 158 E HA -0.225 4.125 4.350 -0.001 0.000 0.194 158 E C 1.677 178.313 176.600 0.060 0.000 0.994 158 E CA 1.360 57.819 56.400 0.098 0.000 0.801 158 E CB 0.128 29.873 29.700 0.076 0.000 0.743 158 E HN 0.374 nan 8.360 nan 0.000 0.453 159 E N 0.056 120.286 120.200 0.050 0.000 2.058 159 E HA -0.206 4.144 4.350 -0.001 0.000 0.194 159 E C 2.178 178.735 176.600 -0.072 0.000 0.997 159 E CA 1.492 57.887 56.400 -0.008 0.000 0.801 159 E CB -0.104 29.610 29.700 0.023 0.000 0.746 159 E HN 0.366 nan 8.360 nan 0.000 0.450 160 I N 0.724 121.247 120.570 -0.078 0.000 2.252 160 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 160 I C 2.472 178.519 176.117 -0.118 0.000 1.102 160 I CA 1.005 62.213 61.300 -0.154 0.000 1.385 160 I CB -0.103 37.769 38.000 -0.214 0.000 1.064 160 I HN 0.052 nan 8.210 nan 0.000 0.414 161 E N 1.003 121.186 120.200 -0.027 0.000 2.085 161 E HA -0.272 4.078 4.350 -0.001 0.000 0.194 161 E C 2.330 178.934 176.600 0.007 0.000 0.994 161 E CA 1.278 57.675 56.400 -0.006 0.000 0.801 161 E CB -0.020 29.762 29.700 0.137 0.000 0.743 161 E HN 0.209 nan 8.360 nan 0.000 0.453 162 R N 0.088 120.591 120.500 0.005 0.000 2.097 162 R HA -0.191 4.148 4.340 -0.001 0.000 0.236 162 R C 2.365 178.660 176.300 -0.008 0.000 1.135 162 R CA 2.079 58.182 56.100 0.005 0.000 0.934 162 R CB -0.418 29.872 30.300 -0.016 0.000 0.846 162 R HN 0.271 nan 8.270 nan 0.000 0.431 163 I N 0.556 121.098 120.570 -0.047 0.000 2.179 163 I HA -0.291 3.878 4.170 -0.001 0.000 0.242 163 I C 2.296 178.382 176.117 -0.051 0.000 1.088 163 I CA 0.666 61.937 61.300 -0.049 0.000 1.357 163 I CB -0.294 37.660 38.000 -0.075 0.000 1.051 163 I HN 0.211 nan 8.210 nan 0.000 0.409 164 L N 1.059 122.221 121.223 -0.101 0.000 2.081 164 L HA -0.218 4.122 4.340 -0.001 0.000 0.212 164 L C 2.283 179.216 176.870 0.106 0.000 1.080 164 L CA 1.876 56.651 54.840 -0.110 0.000 0.754 164 L CB -0.755 41.039 42.059 -0.443 0.000 0.893 164 L HN 0.161 nan 8.230 nan 0.000 0.433 165 K N -1.890 118.598 120.400 0.146 0.000 2.439 165 K HA -0.045 4.275 4.320 -0.001 0.000 0.197 165 K C 1.789 178.445 176.600 0.093 0.000 1.041 165 K CA 0.931 57.323 56.287 0.175 0.000 0.970 165 K CB -0.073 32.517 32.500 0.151 0.000 0.773 165 K HN 0.278 nan 8.250 nan 0.000 0.479 166 T N -0.241 114.349 114.554 0.060 0.000 2.962 166 T HA -0.065 4.285 4.350 -0.001 0.000 0.270 166 T C 1.341 176.074 174.700 0.055 0.000 1.088 166 T CA 1.366 63.492 62.100 0.044 0.000 1.127 166 T CB -0.046 68.837 68.868 0.024 0.000 0.883 166 T HN 0.602 nan 8.240 nan 0.000 0.493 167 G N 0.663 109.504 108.800 0.069 0.000 2.234 167 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.235 167 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.235 167 G C 0.325 175.282 174.900 0.095 0.000 0.997 167 G CA 0.010 45.162 45.100 0.088 0.000 0.623 167 G HN 0.885 nan 8.290 nan 0.000 0.514 168 A N 0.087 122.939 122.820 0.054 0.000 2.445 168 A HA 0.589 4.908 4.320 -0.001 0.000 0.242 168 A C -0.082 177.507 177.584 0.008 0.000 1.075 168 A CA 0.100 52.160 52.037 0.038 0.000 0.777 168 A CB 0.251 19.244 19.000 -0.012 0.000 1.013 168 A HN 1.207 nan 8.150 nan 0.000 0.493 169 F N 2.876 122.728 119.950 -0.163 0.000 2.424 169 F HA 0.439 4.965 4.527 -0.001 0.000 0.356 169 F C 0.055 175.603 175.800 -0.420 0.000 1.110 169 F CA 0.043 57.889 58.000 -0.257 0.000 1.161 169 F CB 0.921 39.732 39.000 -0.314 0.000 1.115 169 F HN 0.286 nan 8.300 nan 0.000 0.507 170 V N 6.188 125.719 119.914 -0.638 0.000 2.407 170 V HA 0.546 4.665 4.120 -0.001 0.000 0.278 170 V C 0.057 175.850 176.094 -0.503 0.000 1.037 170 V CA -0.725 61.276 62.300 -0.499 0.000 0.900 170 V CB 1.144 32.723 31.823 -0.406 0.000 0.983 170 V HN 0.893 nan 8.190 nan 0.000 0.459 171 A N 5.988 128.549 122.820 -0.432 0.000 2.444 171 A HA 0.629 4.949 4.320 -0.001 0.000 0.332 171 A C -0.650 176.837 177.584 -0.160 0.000 1.430 171 A CA -0.387 51.471 52.037 -0.299 0.000 0.975 171 A CB 0.057 18.779 19.000 -0.463 0.000 1.147 171 A HN 0.695 nan 8.150 nan 0.000 0.524 172 L N 2.872 123.996 121.223 -0.165 0.000 2.312 172 L HA 0.236 4.576 4.340 -0.001 0.000 0.287 172 L C -0.122 176.721 176.870 -0.045 0.000 1.091 172 L CA -0.018 54.738 54.840 -0.140 0.000 0.846 172 L CB 0.557 42.477 42.059 -0.233 0.000 1.219 172 L HN 0.597 nan 8.230 nan 0.000 0.439 173 D N 4.262 124.693 120.400 0.052 0.000 2.344 173 D HA 0.030 4.670 4.640 -0.001 0.000 0.253 173 D C -0.022 176.302 176.300 0.039 0.000 1.255 173 D CA 0.176 54.229 54.000 0.089 0.000 0.894 173 D CB 0.593 41.525 40.800 0.220 0.000 1.067 173 D HN 0.556 nan 8.370 nan 0.000 0.492 174 E N 2.550 122.744 120.200 -0.010 0.000 2.542 174 E HA 0.178 4.528 4.350 -0.001 0.000 0.224 174 E C 1.098 177.693 176.600 -0.007 0.000 1.110 174 E CA -0.389 56.030 56.400 0.032 0.000 1.350 174 E CB 0.686 30.396 29.700 0.018 0.000 1.302 174 E HN 0.490 nan 8.360 nan 0.000 0.435 175 A N 0.143 122.879 122.820 -0.140 0.000 2.076 175 A HA -0.177 4.142 4.320 -0.001 0.000 0.220 175 A C 0.957 178.272 177.584 -0.447 0.000 1.160 175 A CA 1.195 53.010 52.037 -0.369 0.000 0.653 175 A CB -0.319 18.292 19.000 -0.648 0.000 0.801 175 A HN 0.342 nan 8.150 nan 0.000 0.455 176 Y N -2.430 117.982 120.300 0.186 0.000 2.681 176 Y HA 0.211 4.760 4.550 -0.000 0.000 0.267 176 Y C 1.237 177.279 175.900 0.238 0.000 1.166 176 Y CA -0.986 57.293 58.100 0.298 0.000 1.209 176 Y CB -0.906 37.724 38.460 0.285 0.000 1.161 176 Y HN 0.475 nan 8.280 nan 0.000 0.534 177 Y N 1.414 121.796 120.300 0.136 0.000 2.081 177 Y HA -0.317 4.232 4.550 -0.001 0.000 0.280 177 Y C 1.787 177.709 175.900 0.037 0.000 1.163 177 Y CA 2.102 60.271 58.100 0.115 0.000 1.135 177 Y CB 0.194 38.686 38.460 0.054 0.000 0.970 177 Y HN 0.084 nan 8.280 nan 0.000 0.498 178 E N 0.344 120.259 120.200 -0.476 0.000 2.130 178 E HA -0.208 4.142 4.350 -0.001 0.000 0.196 178 E C 1.543 177.775 176.600 -0.614 0.000 0.998 178 E CA 1.986 57.947 56.400 -0.733 0.000 0.806 178 E CB -0.581 28.644 29.700 -0.791 0.000 0.738 178 E HN 0.641 nan 8.360 nan 0.000 0.459 179 F N -1.537 118.388 119.950 -0.041 0.000 2.789 179 F HA 0.125 4.652 4.527 -0.001 0.000 0.300 179 F C 2.066 177.872 175.800 0.010 0.000 1.132 179 F CA 0.614 58.606 58.000 -0.013 0.000 1.404 179 F CB -0.177 38.837 39.000 0.024 0.000 1.114 179 F HN 0.189 nan 8.300 nan 0.000 0.584 180 H N -1.115 117.946 119.070 -0.014 0.000 2.367 180 H HA 0.311 4.867 4.556 -0.001 0.000 0.304 180 H C 2.110 177.391 175.328 -0.079 0.000 1.023 180 H CA 1.020 57.059 56.048 -0.015 0.000 1.342 180 H CB 0.643 30.438 29.762 0.055 0.000 1.486 180 H HN 0.183 nan 8.280 nan 0.000 0.596 181 G N 0.941 109.516 108.800 -0.375 0.000 2.284 181 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.216 181 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.216 181 G C 0.235 175.011 174.900 -0.208 0.000 1.009 181 G CA 0.286 45.153 45.100 -0.388 0.000 0.625 181 G HN 0.549 nan 8.290 nan 0.000 0.501 182 E N 0.894 120.854 120.200 -0.400 0.000 2.156 182 E HA 0.633 4.983 4.350 -0.001 0.000 0.279 182 E C -0.587 176.185 176.600 0.287 0.000 0.965 182 E CA 0.003 56.351 56.400 -0.086 0.000 0.789 182 E CB 1.351 30.922 29.700 -0.215 0.000 1.098 182 E HN 0.195 nan 8.360 nan 0.000 0.397 183 S N 3.342 119.199 115.700 0.261 0.000 2.599 183 S HA 0.364 4.834 4.470 -0.001 0.000 0.294 183 S C -0.633 174.110 174.600 0.238 0.000 1.094 183 S CA -0.507 57.817 58.200 0.206 0.000 0.931 183 S CB 0.812 63.933 63.200 -0.133 0.000 1.093 183 S HN 0.648 nan 8.310 nan 0.000 0.488 184 Y N 1.727 121.965 120.300 -0.102 0.000 2.531 184 Y HA 0.205 4.755 4.550 -0.001 0.000 0.249 184 Y C 1.802 177.702 175.900 0.001 0.000 1.168 184 Y CA -0.327 57.678 58.100 -0.159 0.000 1.226 184 Y CB 0.493 38.727 38.460 -0.378 0.000 1.177 184 Y HN 0.488 nan 8.280 nan 0.000 0.527 185 V N 0.243 120.244 119.914 0.145 0.000 2.439 185 V HA -0.354 3.766 4.120 -0.001 0.000 0.253 185 V C 1.343 177.634 176.094 0.328 0.000 1.074 185 V CA 2.224 64.632 62.300 0.179 0.000 1.076 185 V CB -0.299 31.582 31.823 0.097 0.000 0.664 185 V HN 0.427 nan 8.190 nan 0.000 0.461 186 D N -0.785 119.778 120.400 0.272 0.000 2.219 186 D HA -0.085 4.555 4.640 -0.001 0.000 0.205 186 D C 1.803 178.191 176.300 0.148 0.000 0.970 186 D CA 0.855 54.960 54.000 0.175 0.000 0.851 186 D CB -0.307 40.544 40.800 0.086 0.000 0.943 186 D HN 0.504 nan 8.370 nan 0.000 0.488 187 F N 0.293 120.250 119.950 0.011 0.000 2.494 187 F HA -0.042 4.485 4.527 -0.001 0.000 0.298 187 F C 1.780 177.653 175.800 0.122 0.000 1.106 187 F CA 0.085 58.120 58.000 0.058 0.000 1.452 187 F CB 0.021 39.053 39.000 0.055 0.000 1.085 187 F HN -0.022 nan 8.300 nan 0.000 0.569 188 L N -0.334 121.062 121.223 0.289 0.000 2.549 188 L HA -0.175 4.165 4.340 -0.001 0.000 0.229 188 L C 1.995 178.970 176.870 0.174 0.000 1.158 188 L CA 1.039 56.046 54.840 0.279 0.000 0.842 188 L CB -0.393 41.909 42.059 0.404 0.000 0.952 188 L HN 0.079 nan 8.230 nan 0.000 0.452 189 K N -0.275 120.080 120.400 -0.075 0.000 2.243 189 K HA -0.064 4.256 4.320 -0.001 0.000 0.201 189 K C 1.861 178.374 176.600 -0.145 0.000 1.051 189 K CA 0.664 56.819 56.287 -0.221 0.000 0.970 189 K CB 0.276 32.467 32.500 -0.514 0.000 0.755 189 K HN 0.129 nan 8.250 nan 0.000 0.465 190 K N -0.741 119.586 120.400 -0.123 0.000 2.348 190 K HA 0.100 4.420 4.320 -0.001 0.000 0.194 190 K C -0.587 175.791 176.600 -0.370 0.000 1.052 190 K CA 0.269 56.396 56.287 -0.267 0.000 1.004 190 K CB 0.619 32.901 32.500 -0.363 0.000 0.873 190 K HN -0.079 nan 8.250 nan 0.000 0.523 191 Y N 0.511 120.783 120.300 -0.048 0.000 2.391 191 Y HA 0.141 4.691 4.550 -0.001 0.000 0.341 191 Y C 0.584 176.490 175.900 0.010 0.000 0.965 191 Y CA -1.065 57.027 58.100 -0.014 0.000 1.067 191 Y CB 1.697 40.156 38.460 -0.002 0.000 1.199 191 Y HN 0.030 nan 8.280 nan 0.000 0.450 192 E N -0.124 120.170 120.200 0.157 0.000 2.431 192 E HA -0.020 4.330 4.350 -0.001 0.000 0.200 192 E C -0.086 176.604 176.600 0.151 0.000 0.995 192 E CA 0.452 56.951 56.400 0.164 0.000 0.915 192 E CB -0.119 29.684 29.700 0.171 0.000 0.930 192 E HN 0.831 nan 8.360 nan 0.000 0.496 193 N N 1.237 119.973 118.700 0.060 0.000 2.416 193 N HA 0.093 4.833 4.740 -0.001 0.000 0.215 193 N C -0.189 174.625 175.510 -1.160 0.000 1.208 193 N CA -0.235 52.716 53.050 -0.166 0.000 0.834 193 N CB 0.161 38.675 38.487 0.046 0.000 1.072 193 N HN 0.087 nan 8.380 nan 0.000 0.472 194 L N -0.108 120.599 121.223 -0.860 0.000 2.354 194 L HA 0.822 5.162 4.340 -0.001 0.000 0.269 194 L C -1.390 175.104 176.870 -0.628 0.000 1.005 194 L CA -0.943 53.397 54.840 -0.834 0.000 0.819 194 L CB 1.990 43.867 42.059 -0.303 0.000 1.311 194 L HN 0.088 nan 8.230 nan 0.000 0.423 195 A N 4.121 126.633 122.820 -0.514 0.000 2.402 195 A HA 0.693 5.013 4.320 -0.001 0.000 0.291 195 A C -1.577 175.896 177.584 -0.186 0.000 1.051 195 A CA -0.503 51.360 52.037 -0.291 0.000 0.716 195 A CB 1.501 20.276 19.000 -0.374 0.000 1.223 195 A HN 0.498 nan 8.150 nan 0.000 0.425 196 V N 4.652 124.498 119.914 -0.113 0.000 2.383 196 V HA 0.344 4.463 4.120 -0.001 0.000 0.275 196 V C -0.415 175.619 176.094 -0.099 0.000 1.036 196 V CA -0.384 61.860 62.300 -0.093 0.000 0.889 196 V CB 1.109 32.894 31.823 -0.062 0.000 0.985 196 V HN 0.683 nan 8.190 nan 0.000 0.459 197 I N 6.489 127.002 120.570 -0.095 0.000 2.377 197 I HA 0.626 4.796 4.170 -0.001 0.000 0.293 197 I C 0.233 176.208 176.117 -0.236 0.000 0.987 197 I CA -0.496 60.731 61.300 -0.123 0.000 1.185 197 I CB 1.402 39.401 38.000 -0.001 0.000 1.341 197 I HN 0.498 nan 8.210 nan 0.000 0.455 198 R N 2.735 122.946 120.500 -0.480 0.000 2.888 198 R HA 0.751 5.091 4.340 -0.001 0.000 0.266 198 R C -0.447 175.601 176.300 -0.420 0.000 1.020 198 R CA -0.716 55.026 56.100 -0.597 0.000 0.963 198 R CB 2.464 32.083 30.300 -1.135 0.000 1.197 198 R HN 0.674 nan 8.270 nan 0.000 0.481 199 T N -0.814 113.635 114.554 -0.176 0.000 2.883 199 T HA 0.552 4.901 4.350 -0.001 0.000 0.296 199 T C -0.572 174.201 174.700 0.121 0.000 1.117 199 T CA -0.351 61.790 62.100 0.068 0.000 1.006 199 T CB 0.931 69.821 68.868 0.036 0.000 1.191 199 T HN 0.362 nan 8.240 nan 0.000 0.508 200 F N 0.749 120.781 119.950 0.136 0.000 2.706 200 F HA 0.293 4.820 4.527 -0.000 0.000 0.308 200 F C 2.512 178.435 175.800 0.205 0.000 1.095 200 F CA -0.206 57.871 58.000 0.128 0.000 1.244 200 F CB 0.313 39.252 39.000 -0.101 0.000 1.063 200 F HN 0.468 nan 8.300 nan 0.000 0.582 201 S N 0.265 116.149 115.700 0.306 0.000 2.368 201 S HA -0.176 4.294 4.470 -0.001 0.000 0.225 201 S C 1.911 176.667 174.600 0.259 0.000 1.030 201 S CA 1.453 59.789 58.200 0.228 0.000 0.999 201 S CB -0.052 63.235 63.200 0.145 0.000 0.844 201 S HN 0.196 nan 8.310 nan 0.000 0.459 202 K N 1.843 122.406 120.400 0.271 0.000 2.017 202 K HA 0.317 4.636 4.320 -0.001 0.000 0.207 202 K C 2.150 179.018 176.600 0.446 0.000 1.035 202 K CA 1.072 57.581 56.287 0.370 0.000 0.947 202 K CB -0.821 31.956 32.500 0.462 0.000 0.749 202 K HN 0.223 nan 8.250 nan 0.000 0.443 203 A N -0.465 122.511 122.820 0.260 0.000 2.209 203 A HA 0.013 4.333 4.320 -0.001 0.000 0.212 203 A C 0.957 178.412 177.584 -0.216 0.000 1.158 203 A CA 1.045 53.026 52.037 -0.093 0.000 0.742 203 A CB -0.493 18.120 19.000 -0.645 0.000 0.790 203 A HN 0.298 nan 8.150 nan 0.000 0.472 204 F N -1.398 118.655 119.950 0.172 0.000 2.729 204 F HA 0.218 4.744 4.527 -0.001 0.000 0.315 204 F C 1.027 177.081 175.800 0.423 0.000 1.102 204 F CA 0.324 58.405 58.000 0.136 0.000 1.204 204 F CB 0.214 39.155 39.000 -0.099 0.000 1.052 204 F HN 0.036 nan 8.300 nan 0.000 0.551 205 S N 1.150 117.169 115.700 0.531 0.000 3.614 205 S HA -0.189 4.280 4.470 -0.001 0.000 0.360 205 S C 0.359 175.164 174.600 0.343 0.000 1.023 205 S CA 0.274 58.747 58.200 0.456 0.000 1.114 205 S CB -1.412 62.125 63.200 0.561 0.000 0.907 205 S HN 0.254 nan 8.310 nan 0.000 0.470 206 L N -0.658 120.714 121.223 0.249 0.000 3.168 206 L HA 0.541 4.880 4.340 -0.001 0.000 0.277 206 L C 1.705 178.591 176.870 0.028 0.000 1.245 206 L CA 0.750 55.611 54.840 0.036 0.000 1.035 206 L CB -0.388 41.687 42.059 0.027 0.000 1.399 206 L HN 0.409 nan 8.230 nan 0.000 0.580 207 A N 0.182 123.051 122.820 0.082 0.000 1.948 207 A HA -0.191 4.129 4.320 -0.001 0.000 0.220 207 A C 2.320 179.908 177.584 0.008 0.000 1.177 207 A CA 1.905 53.983 52.037 0.067 0.000 0.636 207 A CB -0.323 18.729 19.000 0.087 0.000 0.815 207 A HN 0.411 nan 8.150 nan 0.000 0.449 208 A N -1.859 120.935 122.820 -0.043 0.000 2.119 208 A HA -0.031 4.289 4.320 -0.001 0.000 0.217 208 A C 1.895 179.402 177.584 -0.128 0.000 1.153 208 A CA 1.217 53.204 52.037 -0.084 0.000 0.692 208 A CB -0.171 18.761 19.000 -0.114 0.000 0.799 208 A HN 0.454 nan 8.150 nan 0.000 0.458 209 Q N -0.373 119.327 119.800 -0.165 0.000 2.319 209 Q HA 0.062 4.402 4.340 -0.001 0.000 0.202 209 Q C -0.456 175.484 176.000 -0.100 0.000 0.896 209 Q CA 0.021 55.708 55.803 -0.194 0.000 0.942 209 Q CB 0.191 28.723 28.738 -0.343 0.000 1.083 209 Q HN 0.577 nan 8.270 nan 0.000 0.510 210 R N -0.163 120.313 120.500 -0.040 0.000 2.877 210 R HA -0.123 4.217 4.340 -0.001 0.000 0.275 210 R C -1.038 175.275 176.300 0.022 0.000 0.924 210 R CA 0.253 56.359 56.100 0.010 0.000 0.715 210 R CB -2.795 27.508 30.300 0.005 0.000 1.761 210 R HN -0.065 nan 8.270 nan 0.000 0.498 211 V N 0.700 120.650 119.914 0.059 0.000 2.462 211 V HA 0.669 4.789 4.120 -0.001 0.000 0.288 211 V C 0.817 177.085 176.094 0.289 0.000 1.020 211 V CA -0.246 62.101 62.300 0.079 0.000 0.857 211 V CB 2.185 33.910 31.823 -0.164 0.000 1.013 211 V HN 0.678 nan 8.190 nan 0.000 0.431 212 G N 3.228 112.196 108.800 0.280 0.000 2.600 212 G HA2 0.869 4.829 3.960 -0.001 0.000 0.303 212 G HA3 0.869 4.829 3.960 -0.001 0.000 0.303 212 G C -1.478 173.658 174.900 0.394 0.000 1.253 212 G CA -0.756 44.530 45.100 0.309 0.000 0.974 212 G HN 0.815 nan 8.290 nan 0.000 0.483 213 Y N -2.331 118.084 120.300 0.192 0.000 2.615 213 Y HA 0.776 5.325 4.550 -0.000 0.000 0.341 213 Y C -0.925 175.033 175.900 0.097 0.000 1.089 213 Y CA -1.583 56.613 58.100 0.161 0.000 1.049 213 Y CB 1.525 40.108 38.460 0.204 0.000 1.296 213 Y HN 0.472 nan 8.280 nan 0.000 0.470 214 V N 1.283 121.309 119.914 0.187 0.000 2.823 214 V HA 0.729 4.849 4.120 -0.001 0.000 0.312 214 V C -1.012 175.173 176.094 0.151 0.000 1.072 214 V CA -1.028 61.312 62.300 0.067 0.000 0.937 214 V CB 1.671 33.482 31.823 -0.021 0.000 1.013 214 V HN 0.714 nan 8.190 nan 0.000 0.430 215 V N 2.502 122.472 119.914 0.093 0.000 2.482 215 V HA 0.954 5.074 4.120 -0.001 0.000 0.295 215 V C 0.155 176.302 176.094 0.089 0.000 1.026 215 V CA 0.200 62.565 62.300 0.109 0.000 0.856 215 V CB 0.993 32.868 31.823 0.088 0.000 1.001 215 V HN 1.299 nan 8.190 nan 0.000 0.424 216 A N 3.328 126.241 122.820 0.155 0.000 2.524 216 A HA 0.905 5.224 4.320 -0.001 0.000 0.303 216 A C -0.125 177.609 177.584 0.250 0.000 1.195 216 A CA -0.073 52.072 52.037 0.180 0.000 0.651 216 A CB 1.246 20.344 19.000 0.162 0.000 1.323 216 A HN 1.164 nan 8.150 nan 0.000 0.479 217 S N -0.274 115.607 115.700 0.302 0.000 2.572 217 S HA 0.205 4.675 4.470 -0.001 0.000 0.279 217 S C 0.591 175.363 174.600 0.287 0.000 1.341 217 S CA 0.664 59.031 58.200 0.278 0.000 1.043 217 S CB 0.561 63.934 63.200 0.289 0.000 0.887 217 S HN 0.649 nan 8.310 nan 0.000 0.516 218 E N 2.194 122.514 120.200 0.201 0.000 2.114 218 E HA -0.240 4.109 4.350 -0.001 0.000 0.199 218 E C 1.885 178.579 176.600 0.156 0.000 1.008 218 E CA 1.746 58.241 56.400 0.159 0.000 0.810 218 E CB -0.223 29.544 29.700 0.111 0.000 0.739 218 E HN 0.723 nan 8.360 nan 0.000 0.456 219 K N 0.004 120.505 120.400 0.169 0.000 2.103 219 K HA -0.182 4.138 4.320 -0.001 0.000 0.207 219 K C 2.004 178.687 176.600 0.138 0.000 1.048 219 K CA 1.369 57.737 56.287 0.136 0.000 0.930 219 K CB -0.259 32.332 32.500 0.151 0.000 0.716 219 K HN 0.096 nan 8.250 nan 0.000 0.444 220 F N 1.796 121.822 119.950 0.127 0.000 2.074 220 F HA -0.154 4.372 4.527 -0.000 0.000 0.293 220 F C 1.968 177.847 175.800 0.132 0.000 1.116 220 F CA 1.058 59.124 58.000 0.111 0.000 1.212 220 F CB -0.116 39.013 39.000 0.215 0.000 0.998 220 F HN -0.159 nan 8.300 nan 0.000 0.471 221 I N 1.044 121.755 120.570 0.234 0.000 2.185 221 I HA -0.339 3.831 4.170 -0.001 0.000 0.246 221 I C 2.154 178.303 176.117 0.055 0.000 1.088 221 I CA 2.199 63.608 61.300 0.183 0.000 1.347 221 I CB -1.525 36.611 38.000 0.228 0.000 1.041 221 I HN 0.319 nan 8.210 nan 0.000 0.415 222 D N 0.707 121.114 120.400 0.012 0.000 2.097 222 D HA -0.120 4.519 4.640 -0.001 0.000 0.197 222 D C 2.176 178.411 176.300 -0.109 0.000 0.984 222 D CA 1.595 55.577 54.000 -0.031 0.000 0.826 222 D CB 0.100 40.893 40.800 -0.012 0.000 0.973 222 D HN 0.254 nan 8.370 nan 0.000 0.460 223 A N -0.864 121.850 122.820 -0.175 0.000 1.972 223 A HA -0.141 4.179 4.320 -0.001 0.000 0.219 223 A C 2.182 179.595 177.584 -0.284 0.000 1.169 223 A CA 1.431 53.326 52.037 -0.236 0.000 0.635 223 A CB -1.241 17.588 19.000 -0.285 0.000 0.810 223 A HN 0.558 nan 8.150 nan 0.000 0.446 224 Y N 1.157 121.157 120.300 -0.501 0.000 2.200 224 Y HA -0.172 4.378 4.550 -0.001 0.000 0.290 224 Y C 1.915 177.696 175.900 -0.199 0.000 1.137 224 Y CA 2.005 59.854 58.100 -0.419 0.000 1.163 224 Y CB -0.625 37.530 38.460 -0.509 0.000 0.988 224 Y HN 0.442 nan 8.280 nan 0.000 0.518 225 N N -0.428 118.112 118.700 -0.266 0.000 2.381 225 N HA -0.096 4.644 4.740 -0.001 0.000 0.182 225 N C 1.626 176.967 175.510 -0.280 0.000 1.025 225 N CA 0.508 53.384 53.050 -0.289 0.000 0.888 225 N CB -0.051 38.371 38.487 -0.109 0.000 0.965 225 N HN 0.351 nan 8.380 nan 0.000 0.438 226 R N -0.103 120.253 120.500 -0.240 0.000 2.161 226 R HA 0.077 4.417 4.340 -0.001 0.000 0.213 226 R C 1.673 177.849 176.300 -0.206 0.000 1.055 226 R CA 0.499 56.481 56.100 -0.197 0.000 0.996 226 R CB 0.289 30.496 30.300 -0.156 0.000 0.901 226 R HN 0.081 nan 8.270 nan 0.000 0.456 227 V N 1.550 121.315 119.914 -0.248 0.000 2.825 227 V HA -0.030 4.090 4.120 -0.001 0.000 0.246 227 V C 1.171 177.140 176.094 -0.210 0.000 1.068 227 V CA 0.580 62.759 62.300 -0.202 0.000 1.088 227 V CB -0.446 31.274 31.823 -0.172 0.000 0.733 227 V HN 0.317 nan 8.190 nan 0.000 0.468 228 R N 0.714 121.007 120.500 -0.344 0.000 2.726 228 R HA 0.340 4.680 4.340 -0.001 0.000 0.272 228 R C -0.321 175.846 176.300 -0.222 0.000 1.097 228 R CA -0.556 55.355 56.100 -0.315 0.000 1.198 228 R CB 0.218 30.167 30.300 -0.585 0.000 1.114 228 R HN 0.184 nan 8.270 nan 0.000 0.550 229 L N 1.660 122.792 121.223 -0.150 0.000 2.426 229 L HA 0.115 4.455 4.340 -0.001 0.000 0.271 229 L C -1.469 175.281 176.870 -0.200 0.000 1.169 229 L CA -1.602 53.165 54.840 -0.122 0.000 0.836 229 L CB 0.905 42.937 42.059 -0.044 0.000 1.112 229 L HN 0.579 nan 8.230 nan 0.000 0.465 230 P HA -0.164 nan 4.420 nan 0.000 0.215 230 P C -0.085 176.759 177.300 -0.759 0.000 1.157 230 P CA 1.533 64.266 63.100 -0.610 0.000 0.868 230 P CB 0.151 31.377 31.700 -0.790 0.000 0.788 231 F N -0.607 119.361 119.950 0.029 0.000 2.389 231 F HA 0.268 4.795 4.527 -0.001 0.000 0.327 231 F C 1.278 177.122 175.800 0.073 0.000 1.204 231 F CA -0.671 57.379 58.000 0.083 0.000 1.209 231 F CB -0.772 38.330 39.000 0.169 0.000 1.460 231 F HN -0.037 nan 8.300 nan 0.000 0.537 232 N N -0.791 117.980 118.700 0.119 0.000 2.409 232 N HA 0.023 4.762 4.740 -0.001 0.000 0.179 232 N C -0.131 175.446 175.510 0.112 0.000 1.032 232 N CA 0.280 53.386 53.050 0.094 0.000 0.898 232 N CB 0.351 38.866 38.487 0.047 0.000 0.971 232 N HN 0.157 nan 8.380 nan 0.000 0.441 233 V N 1.788 121.788 119.914 0.143 0.000 2.444 233 V HA 0.230 4.349 4.120 -0.001 0.000 0.294 233 V C 0.229 176.421 176.094 0.163 0.000 1.022 233 V CA -1.134 61.240 62.300 0.123 0.000 0.850 233 V CB 1.361 33.244 31.823 0.100 0.000 0.992 233 V HN 0.394 nan 8.190 nan 0.000 0.426 234 S N 4.278 120.048 115.700 0.116 0.000 2.580 234 S HA 0.051 4.520 4.470 -0.001 0.000 0.266 234 S C 0.969 175.646 174.600 0.128 0.000 1.354 234 S CA 0.293 58.566 58.200 0.122 0.000 1.008 234 S CB 0.399 63.632 63.200 0.056 0.000 0.898 234 S HN 0.786 nan 8.310 nan 0.000 0.555 235 Y N 2.496 122.759 120.300 -0.063 0.000 2.114 235 Y HA -0.092 4.457 4.550 -0.001 0.000 0.284 235 Y C 2.105 177.892 175.900 -0.189 0.000 1.143 235 Y CA 1.950 59.868 58.100 -0.304 0.000 1.135 235 Y CB -1.082 37.017 38.460 -0.601 0.000 0.980 235 Y HN 0.455 nan 8.280 nan 0.000 0.499 236 V N -0.221 119.475 119.914 -0.363 0.000 2.332 236 V HA -0.314 3.806 4.120 -0.001 0.000 0.248 236 V C 2.513 178.552 176.094 -0.093 0.000 1.055 236 V CA 2.237 64.334 62.300 -0.338 0.000 1.038 236 V CB -1.054 30.713 31.823 -0.093 0.000 0.651 236 V HN 0.455 nan 8.190 nan 0.000 0.450 237 S N -0.774 114.899 115.700 -0.045 0.000 2.382 237 S HA -0.247 4.223 4.470 -0.001 0.000 0.228 237 S C 1.965 176.511 174.600 -0.090 0.000 1.027 237 S CA 1.438 59.616 58.200 -0.038 0.000 0.991 237 S CB -0.278 62.881 63.200 -0.069 0.000 0.823 237 S HN 0.682 nan 8.310 nan 0.000 0.469 238 Q N -0.050 119.694 119.800 -0.094 0.000 2.119 238 Q HA 0.009 4.349 4.340 -0.001 0.000 0.201 238 Q C 2.115 178.026 176.000 -0.148 0.000 0.972 238 Q CA 0.787 56.530 55.803 -0.100 0.000 0.847 238 Q CB -0.205 28.568 28.738 0.058 0.000 0.903 238 Q HN 0.403 nan 8.270 nan 0.000 0.433 239 M N -0.157 119.313 119.600 -0.218 0.000 2.065 239 M HA -0.158 4.322 4.480 -0.001 0.000 0.259 239 M C 1.930 178.090 176.300 -0.234 0.000 1.069 239 M CA 1.590 56.725 55.300 -0.274 0.000 1.110 239 M CB -0.854 31.462 32.600 -0.472 0.000 1.328 239 M HN 0.165 nan 8.290 nan 0.000 0.405 240 F N 0.333 120.143 119.950 -0.234 0.000 2.095 240 F HA -0.229 4.298 4.527 -0.001 0.000 0.298 240 F C 2.524 178.194 175.800 -0.217 0.000 1.104 240 F CA 1.850 59.713 58.000 -0.229 0.000 1.232 240 F CB -0.890 37.879 39.000 -0.386 0.000 0.987 240 F HN 0.222 nan 8.300 nan 0.000 0.475 241 A N -0.459 122.232 122.820 -0.216 0.000 1.933 241 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 241 A C 2.238 179.634 177.584 -0.312 0.000 1.175 241 A CA 1.680 53.369 52.037 -0.581 0.000 0.628 241 A CB -0.557 17.834 19.000 -1.016 0.000 0.814 241 A HN 0.331 nan 8.150 nan 0.000 0.444 242 K N -0.386 119.906 120.400 -0.179 0.000 2.001 242 K HA -0.101 4.219 4.320 -0.001 0.000 0.208 242 K C 2.062 178.681 176.600 0.033 0.000 1.048 242 K CA 1.612 57.858 56.287 -0.069 0.000 0.932 242 K CB -0.523 31.947 32.500 -0.050 0.000 0.715 242 K HN 0.503 nan 8.250 nan 0.000 0.437 243 V N -0.678 119.274 119.914 0.063 0.000 2.490 243 V HA -0.131 3.989 4.120 -0.001 0.000 0.250 243 V C 2.149 178.462 176.094 0.365 0.000 1.061 243 V CA 1.796 64.216 62.300 0.200 0.000 1.064 243 V CB -0.729 31.163 31.823 0.115 0.000 0.670 243 V HN 0.232 nan 8.190 nan 0.000 0.461 244 A N 0.777 123.786 122.820 0.314 0.000 1.908 244 A HA -0.073 4.246 4.320 -0.001 0.000 0.218 244 A C 2.245 179.984 177.584 0.259 0.000 1.181 244 A CA 2.255 54.491 52.037 0.331 0.000 0.627 244 A CB -0.741 18.300 19.000 0.069 0.000 0.818 244 A HN 0.605 nan 8.150 nan 0.000 0.445 245 L N -0.584 120.696 121.223 0.095 0.000 2.201 245 L HA -0.141 4.199 4.340 -0.001 0.000 0.212 245 L C 1.669 178.643 176.870 0.173 0.000 1.105 245 L CA 0.958 55.843 54.840 0.075 0.000 0.775 245 L CB -0.479 41.572 42.059 -0.014 0.000 0.913 245 L HN 0.299 nan 8.230 nan 0.000 0.440 246 D N -0.814 119.708 120.400 0.204 0.000 2.219 246 D HA -0.111 4.529 4.640 -0.001 0.000 0.205 246 D C 0.606 176.841 176.300 -0.109 0.000 0.970 246 D CA 1.223 55.258 54.000 0.058 0.000 0.851 246 D CB -0.003 40.821 40.800 0.040 0.000 0.943 246 D HN 0.428 nan 8.370 nan 0.000 0.488 247 H N -0.821 118.400 119.070 0.251 0.000 2.500 247 H HA 0.236 4.791 4.556 -0.001 0.000 0.243 247 H C 1.145 176.715 175.328 0.404 0.000 1.318 247 H CA -0.300 55.893 56.048 0.242 0.000 1.077 247 H CB 0.171 30.032 29.762 0.165 0.000 1.748 247 H HN 0.055 nan 8.280 nan 0.000 0.556 248 R N 0.385 121.165 120.500 0.468 0.000 2.189 248 R HA -0.122 4.218 4.340 -0.001 0.000 0.223 248 R C 0.475 177.006 176.300 0.384 0.000 1.092 248 R CA 1.449 57.881 56.100 0.553 0.000 0.989 248 R CB -0.125 30.420 30.300 0.409 0.000 0.876 248 R HN 0.296 nan 8.270 nan 0.000 0.457 249 E N 1.721 122.057 120.200 0.226 0.000 2.110 249 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 249 E C 1.831 178.459 176.600 0.047 0.000 0.988 249 E CA 1.187 57.658 56.400 0.119 0.000 0.804 249 E CB -0.504 29.240 29.700 0.072 0.000 0.745 249 E HN 0.374 nan 8.360 nan 0.000 0.458 250 I N 0.126 120.680 120.570 -0.025 0.000 2.179 250 I HA -0.234 3.936 4.170 -0.001 0.000 0.242 250 I C 1.729 177.671 176.117 -0.293 0.000 1.088 250 I CA 1.249 62.397 61.300 -0.252 0.000 1.357 250 I CB -0.239 37.469 38.000 -0.488 0.000 1.051 250 I HN 0.011 nan 8.210 nan 0.000 0.409 251 F N 0.473 120.415 119.950 -0.014 0.000 2.365 251 F HA -0.101 4.426 4.527 -0.001 0.000 0.300 251 F C 2.385 178.121 175.800 -0.106 0.000 1.090 251 F CA 0.844 58.788 58.000 -0.094 0.000 1.408 251 F CB -0.641 38.196 39.000 -0.273 0.000 1.060 251 F HN 0.071 nan 8.300 nan 0.000 0.534 252 E N 0.512 120.773 120.200 0.102 0.000 2.072 252 E HA -0.181 4.169 4.350 -0.001 0.000 0.191 252 E C 2.038 178.670 176.600 0.054 0.000 0.985 252 E CA 1.236 57.670 56.400 0.057 0.000 0.801 252 E CB -0.204 29.539 29.700 0.073 0.000 0.750 252 E HN 0.523 nan 8.360 nan 0.000 0.452 253 E N 0.677 120.895 120.200 0.029 0.000 2.085 253 E HA -0.196 4.154 4.350 -0.001 0.000 0.194 253 E C 2.182 178.831 176.600 0.082 0.000 0.994 253 E CA 0.833 57.250 56.400 0.027 0.000 0.801 253 E CB -0.085 29.592 29.700 -0.038 0.000 0.743 253 E HN 0.163 nan 8.360 nan 0.000 0.453 254 R N 0.227 120.770 120.500 0.072 0.000 2.073 254 R HA -0.092 4.248 4.340 -0.001 0.000 0.234 254 R C 2.514 179.036 176.300 0.371 0.000 1.134 254 R CA 1.712 57.939 56.100 0.213 0.000 0.952 254 R CB -0.480 29.959 30.300 0.232 0.000 0.850 254 R HN 0.115 nan 8.270 nan 0.000 0.433 255 T N 1.141 115.858 114.554 0.271 0.000 2.759 255 T HA -0.184 4.165 4.350 -0.001 0.000 0.269 255 T C 1.702 176.560 174.700 0.264 0.000 1.042 255 T CA 1.399 63.684 62.100 0.308 0.000 1.140 255 T CB -0.082 68.831 68.868 0.075 0.000 0.864 255 T HN 0.295 nan 8.240 nan 0.000 0.455 256 K N 0.163 120.676 120.400 0.188 0.000 2.057 256 K HA -0.095 4.224 4.320 -0.001 0.000 0.207 256 K C 2.069 178.774 176.600 0.175 0.000 1.049 256 K CA 1.197 57.569 56.287 0.142 0.000 0.931 256 K CB -0.295 32.267 32.500 0.104 0.000 0.714 256 K HN 0.379 nan 8.250 nan 0.000 0.440 257 F N 1.305 121.320 119.950 0.109 0.000 2.186 257 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 257 F C 1.632 177.506 175.800 0.124 0.000 1.090 257 F CA 1.146 59.218 58.000 0.120 0.000 1.307 257 F CB 0.010 39.113 39.000 0.172 0.000 1.019 257 F HN -0.048 nan 8.300 nan 0.000 0.489 258 I N -0.698 120.031 120.570 0.267 0.000 2.353 258 I HA -0.223 3.947 4.170 -0.001 0.000 0.248 258 I C 2.216 178.299 176.117 -0.057 0.000 1.119 258 I CA 0.792 62.142 61.300 0.083 0.000 1.417 258 I CB -0.521 37.589 38.000 0.184 0.000 1.078 258 I HN -0.003 nan 8.210 nan 0.000 0.421 259 V N 0.844 120.779 119.914 0.035 0.000 2.244 259 V HA -0.267 3.853 4.120 -0.001 0.000 0.244 259 V C 2.367 178.413 176.094 -0.080 0.000 1.042 259 V CA 1.961 64.258 62.300 -0.004 0.000 1.006 259 V CB -0.701 31.154 31.823 0.053 0.000 0.641 259 V HN 0.407 nan 8.190 nan 0.000 0.446 260 E N -0.207 119.942 120.200 -0.086 0.000 2.097 260 E HA -0.314 4.036 4.350 -0.001 0.000 0.196 260 E C 2.215 178.698 176.600 -0.193 0.000 1.000 260 E CA 1.632 57.961 56.400 -0.118 0.000 0.804 260 E CB -0.143 29.496 29.700 -0.101 0.000 0.740 260 E HN 0.580 nan 8.360 nan 0.000 0.454 261 E N 1.023 121.028 120.200 -0.326 0.000 2.077 261 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 261 E C 1.999 178.466 176.600 -0.221 0.000 0.989 261 E CA 1.042 57.224 56.400 -0.364 0.000 0.800 261 E CB -0.014 29.330 29.700 -0.593 0.000 0.746 261 E HN 0.062 nan 8.360 nan 0.000 0.452 262 R N 0.192 120.574 120.500 -0.196 0.000 2.096 262 R HA -0.141 4.199 4.340 -0.001 0.000 0.235 262 R C 1.533 177.753 176.300 -0.132 0.000 1.127 262 R CA 1.415 57.413 56.100 -0.170 0.000 0.968 262 R CB -0.005 30.175 30.300 -0.199 0.000 0.861 262 R HN 0.113 nan 8.270 nan 0.000 0.440 263 E N 0.337 120.470 120.200 -0.113 0.000 2.158 263 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 263 E C 1.888 178.446 176.600 -0.071 0.000 0.982 263 E CA 0.643 56.995 56.400 -0.080 0.000 0.823 263 E CB -0.180 29.483 29.700 -0.062 0.000 0.766 263 E HN 0.357 nan 8.360 nan 0.000 0.468 264 R N 0.338 120.785 120.500 -0.088 0.000 2.070 264 R HA -0.052 4.287 4.340 -0.001 0.000 0.233 264 R C 2.375 178.638 176.300 -0.062 0.000 1.137 264 R CA 1.449 57.505 56.100 -0.074 0.000 0.945 264 R CB -0.120 30.122 30.300 -0.098 0.000 0.845 264 R HN 0.094 nan 8.270 nan 0.000 0.430 265 M N 0.591 120.142 119.600 -0.080 0.000 2.086 265 M HA -0.170 4.309 4.480 -0.001 0.000 0.261 265 M C 2.258 178.528 176.300 -0.049 0.000 1.067 265 M CA 1.795 57.054 55.300 -0.069 0.000 1.116 265 M CB -0.220 32.325 32.600 -0.092 0.000 1.348 265 M HN 0.083 nan 8.290 nan 0.000 0.407 266 K N -0.110 120.256 120.400 -0.056 0.000 2.113 266 K HA -0.148 4.172 4.320 -0.001 0.000 0.208 266 K C 2.096 178.694 176.600 -0.005 0.000 1.047 266 K CA 1.806 58.074 56.287 -0.032 0.000 0.928 266 K CB -0.295 32.180 32.500 -0.042 0.000 0.716 266 K HN 0.289 nan 8.250 nan 0.000 0.446 267 S N 0.831 116.524 115.700 -0.011 0.000 2.355 267 S HA -0.122 4.347 4.470 -0.001 0.000 0.222 267 S C 2.180 176.790 174.600 0.017 0.000 1.031 267 S CA 1.133 59.334 58.200 0.002 0.000 0.993 267 S CB -0.249 62.947 63.200 -0.007 0.000 0.859 267 S HN 0.444 nan 8.310 nan 0.000 0.453 268 A N 1.807 124.634 122.820 0.011 0.000 1.865 268 A HA -0.085 4.235 4.320 -0.001 0.000 0.217 268 A C 2.165 179.789 177.584 0.067 0.000 1.191 268 A CA 1.455 53.508 52.037 0.028 0.000 0.623 268 A CB -0.966 18.042 19.000 0.013 0.000 0.826 268 A HN 0.441 nan 8.150 nan 0.000 0.444 269 L N -1.175 120.092 121.223 0.072 0.000 2.083 269 L HA -0.210 4.129 4.340 -0.001 0.000 0.209 269 L C 2.882 179.886 176.870 0.223 0.000 1.083 269 L CA 1.537 56.478 54.840 0.169 0.000 0.752 269 L CB -0.490 41.603 42.059 0.056 0.000 0.899 269 L HN 0.356 nan 8.230 nan 0.000 0.433 270 R N 0.147 120.720 120.500 0.122 0.000 2.073 270 R HA -0.178 4.161 4.340 -0.001 0.000 0.234 270 R C 2.175 178.514 176.300 0.065 0.000 1.134 270 R CA 1.548 57.705 56.100 0.095 0.000 0.952 270 R CB -0.312 30.022 30.300 0.057 0.000 0.850 270 R HN 0.415 nan 8.270 nan 0.000 0.433 271 E N 0.254 120.487 120.200 0.055 0.000 2.209 271 E HA -0.165 4.184 4.350 -0.001 0.000 0.196 271 E C 1.747 178.363 176.600 0.027 0.000 0.993 271 E CA 1.172 57.592 56.400 0.033 0.000 0.819 271 E CB 0.005 29.723 29.700 0.029 0.000 0.745 271 E HN 0.317 nan 8.360 nan 0.000 0.477 272 M N -1.259 118.378 119.600 0.062 0.000 2.558 272 M HA 0.092 4.572 4.480 -0.001 0.000 0.255 272 M C 1.197 177.425 176.300 -0.121 0.000 1.113 272 M CA 0.826 56.141 55.300 0.024 0.000 1.097 272 M CB 0.685 33.388 32.600 0.171 0.000 1.426 272 M HN 0.313 nan 8.290 nan 0.000 0.488 273 G N -0.423 108.329 108.800 -0.081 0.000 2.179 273 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.220 273 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.220 273 G C -0.211 174.583 174.900 -0.177 0.000 0.990 273 G CA -0.624 44.392 45.100 -0.140 0.000 0.646 273 G HN 0.407 nan 8.290 nan 0.000 0.517 274 Y N 0.409 120.728 120.300 0.032 0.000 2.379 274 Y HA 0.483 5.032 4.550 -0.000 0.000 0.337 274 Y C 1.286 177.221 175.900 0.059 0.000 1.238 274 Y CA -0.062 58.065 58.100 0.045 0.000 1.405 274 Y CB 0.582 39.063 38.460 0.036 0.000 1.310 274 Y HN 0.139 nan 8.280 nan 0.000 0.569 275 R N 5.143 125.800 120.500 0.263 0.000 2.215 275 R HA 0.442 4.782 4.340 -0.001 0.000 0.337 275 R C -1.180 175.325 176.300 0.342 0.000 1.010 275 R CA -0.345 55.886 56.100 0.217 0.000 0.871 275 R CB -0.201 30.184 30.300 0.141 0.000 1.134 275 R HN 0.820 nan 8.270 nan 0.000 0.477 276 I N 0.846 121.579 120.570 0.271 0.000 2.740 276 I HA 0.525 4.695 4.170 -0.001 0.000 0.303 276 I C 0.170 176.449 176.117 0.269 0.000 1.044 276 I CA -0.864 60.595 61.300 0.265 0.000 1.064 276 I CB 2.285 40.363 38.000 0.130 0.000 1.249 276 I HN 0.502 nan 8.210 nan 0.000 0.433 277 T N -0.103 114.622 114.554 0.284 0.000 2.813 277 T HA 0.130 4.480 4.350 -0.001 0.000 0.297 277 T C 0.128 174.881 174.700 0.089 0.000 1.036 277 T CA -0.347 61.882 62.100 0.215 0.000 1.044 277 T CB 0.808 69.769 68.868 0.155 0.000 0.993 277 T HN 0.738 nan 8.240 nan 0.000 0.535 278 D N 1.143 121.570 120.400 0.046 0.000 2.631 278 D HA 0.152 4.792 4.640 -0.001 0.000 0.227 278 D C 0.143 176.410 176.300 -0.055 0.000 1.146 278 D CA -0.206 53.793 54.000 -0.002 0.000 1.009 278 D CB -0.497 40.304 40.800 0.002 0.000 1.057 278 D HN 0.539 nan 8.370 nan 0.000 0.509 279 S N 2.027 117.669 115.700 -0.098 0.000 2.549 279 S HA 0.154 4.623 4.470 -0.001 0.000 0.283 279 S C 0.913 175.342 174.600 -0.285 0.000 1.320 279 S CA -0.337 57.721 58.200 -0.236 0.000 1.058 279 S CB 0.413 63.413 63.200 -0.335 0.000 0.882 279 S HN 0.356 nan 8.310 nan 0.000 0.498 280 R N 3.321 123.614 120.500 -0.345 0.000 2.577 280 R HA 0.244 4.583 4.340 -0.001 0.000 0.344 280 R C 0.930 177.066 176.300 -0.274 0.000 1.037 280 R CA 0.095 56.052 56.100 -0.239 0.000 1.102 280 R CB 0.209 30.374 30.300 -0.226 0.000 1.313 280 R HN 0.683 nan 8.270 nan 0.000 0.561 281 G N 1.257 109.653 108.800 -0.673 0.000 2.695 281 G HA2 0.021 3.980 3.960 -0.001 0.000 0.213 281 G HA3 0.021 3.980 3.960 -0.001 0.000 0.213 281 G C 0.217 174.650 174.900 -0.778 0.000 1.406 281 G CA -0.399 44.233 45.100 -0.781 0.000 1.049 281 G HN 0.238 nan 8.290 nan 0.000 0.573 282 N N -0.485 117.731 118.700 -0.807 0.000 2.671 282 N HA 0.306 5.045 4.740 -0.001 0.000 0.303 282 N C -0.744 174.566 175.510 -0.333 0.000 1.351 282 N CA -0.478 52.100 53.050 -0.787 0.000 0.991 282 N CB -0.125 37.579 38.487 -1.305 0.000 1.307 282 N HN 0.480 nan 8.380 nan 0.000 0.512 283 F N -2.495 117.262 119.950 -0.321 0.000 2.900 283 F HA 0.637 5.164 4.527 -0.001 0.000 0.321 283 F C -1.502 174.183 175.800 -0.192 0.000 1.160 283 F CA -1.543 56.313 58.000 -0.241 0.000 0.890 283 F CB 0.550 39.410 39.000 -0.234 0.000 1.334 283 F HN -0.102 nan 8.300 nan 0.000 0.459 284 V N -0.531 119.438 119.914 0.091 0.000 2.914 284 V HA 0.803 4.922 4.120 -0.001 0.000 0.314 284 V C -1.819 174.372 176.094 0.161 0.000 1.084 284 V CA -0.959 61.359 62.300 0.030 0.000 0.963 284 V CB 2.026 33.809 31.823 -0.066 0.000 1.025 284 V HN 1.035 nan 8.190 nan 0.000 0.432 285 F N 2.827 122.760 119.950 -0.028 0.000 2.477 285 F HA 0.798 5.325 4.527 -0.001 0.000 0.335 285 F C -0.562 175.139 175.800 -0.165 0.000 1.130 285 F CA -0.647 57.278 58.000 -0.124 0.000 0.948 285 F CB 1.908 40.778 39.000 -0.216 0.000 1.154 285 F HN 0.505 nan 8.300 nan 0.000 0.439 286 V N 7.031 126.523 119.914 -0.704 0.000 2.370 286 V HA 0.291 4.411 4.120 -0.001 0.000 0.283 286 V C -0.331 175.504 176.094 -0.431 0.000 1.023 286 V CA -0.749 61.323 62.300 -0.381 0.000 0.857 286 V CB 1.017 32.639 31.823 -0.335 0.000 0.985 286 V HN 0.561 nan 8.190 nan 0.000 0.443 287 F N 5.631 125.563 119.950 -0.030 0.000 2.456 287 F HA 0.616 5.143 4.527 -0.000 0.000 0.358 287 F C 0.527 176.361 175.800 0.057 0.000 1.095 287 F CA 0.290 58.338 58.000 0.080 0.000 1.216 287 F CB 0.759 39.856 39.000 0.163 0.000 1.125 287 F HN 0.305 nan 8.300 nan 0.000 0.549 288 M N 2.414 122.159 119.600 0.240 0.000 2.465 288 M HA 0.247 4.727 4.480 -0.001 0.000 0.284 288 M C -0.701 175.692 176.300 0.156 0.000 1.212 288 M CA -0.845 54.558 55.300 0.171 0.000 0.910 288 M CB 2.517 35.175 32.600 0.097 0.000 1.725 288 M HN 0.457 nan 8.290 nan 0.000 0.477 289 E N 1.267 121.547 120.200 0.133 0.000 2.374 289 E HA 0.098 4.447 4.350 -0.001 0.000 0.260 289 E C 0.277 176.933 176.600 0.095 0.000 1.101 289 E CA 0.043 56.509 56.400 0.110 0.000 0.907 289 E CB 1.320 31.072 29.700 0.088 0.000 1.014 289 E HN 0.539 nan 8.360 nan 0.000 0.427 290 K N 1.966 122.415 120.400 0.082 0.000 2.059 290 K HA -0.273 4.047 4.320 -0.001 0.000 0.212 290 K C 1.802 178.441 176.600 0.066 0.000 1.050 290 K CA 2.498 58.825 56.287 0.067 0.000 0.927 290 K CB -0.255 32.280 32.500 0.059 0.000 0.714 290 K HN 0.573 nan 8.250 nan 0.000 0.447 291 E N 0.635 120.877 120.200 0.069 0.000 2.012 291 E HA -0.273 4.077 4.350 -0.001 0.000 0.197 291 E C 1.857 178.523 176.600 0.110 0.000 1.007 291 E CA 1.933 58.377 56.400 0.074 0.000 0.816 291 E CB -0.724 29.012 29.700 0.060 0.000 0.762 291 E HN 0.613 nan 8.360 nan 0.000 0.451 292 E N 1.479 121.761 120.200 0.135 0.000 2.077 292 E HA -0.291 4.059 4.350 -0.001 0.000 0.193 292 E C 2.239 178.968 176.600 0.215 0.000 0.989 292 E CA 1.302 57.844 56.400 0.236 0.000 0.800 292 E CB -0.319 29.521 29.700 0.233 0.000 0.746 292 E HN 0.299 nan 8.360 nan 0.000 0.452 293 K N 1.220 121.685 120.400 0.108 0.000 2.000 293 K HA -0.284 4.036 4.320 -0.001 0.000 0.218 293 K C 2.138 178.732 176.600 -0.010 0.000 1.053 293 K CA 2.335 58.634 56.287 0.020 0.000 0.946 293 K CB -0.112 32.397 32.500 0.014 0.000 0.723 293 K HN 0.204 nan 8.250 nan 0.000 0.446 294 E N -0.209 120.007 120.200 0.027 0.000 2.153 294 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 294 E C 2.172 178.806 176.600 0.057 0.000 0.988 294 E CA 0.943 57.355 56.400 0.020 0.000 0.811 294 E CB 0.028 29.745 29.700 0.029 0.000 0.746 294 E HN 0.297 nan 8.360 nan 0.000 0.466 295 R N 0.461 121.053 120.500 0.152 0.000 2.115 295 R HA -0.065 4.274 4.340 -0.001 0.000 0.230 295 R C 2.465 178.906 176.300 0.235 0.000 1.111 295 R CA 0.624 56.900 56.100 0.293 0.000 0.976 295 R CB -0.343 30.257 30.300 0.500 0.000 0.870 295 R HN 0.257 nan 8.270 nan 0.000 0.445 296 L N 0.733 121.866 121.223 -0.150 0.000 2.005 296 L HA -0.176 4.163 4.340 -0.001 0.000 0.207 296 L C 2.066 178.776 176.870 -0.267 0.000 1.072 296 L CA 1.342 55.763 54.840 -0.698 0.000 0.744 296 L CB -0.294 41.315 42.059 -0.749 0.000 0.895 296 L HN 0.144 nan 8.230 nan 0.000 0.433 297 L N 0.623 121.744 121.223 -0.171 0.000 2.021 297 L HA -0.274 4.066 4.340 -0.001 0.000 0.215 297 L C 2.605 179.429 176.870 -0.077 0.000 1.074 297 L CA 2.014 56.779 54.840 -0.125 0.000 0.760 297 L CB -1.159 40.843 42.059 -0.095 0.000 0.889 297 L HN 0.383 nan 8.230 nan 0.000 0.433 298 E N -1.047 119.144 120.200 -0.015 0.000 2.031 298 E HA -0.264 4.085 4.350 -0.001 0.000 0.193 298 E C 2.397 179.025 176.600 0.046 0.000 0.994 298 E CA 1.747 58.163 56.400 0.026 0.000 0.800 298 E CB -0.503 29.241 29.700 0.074 0.000 0.752 298 E HN 0.609 nan 8.360 nan 0.000 0.447 299 H N 0.164 119.234 119.070 0.000 0.000 2.387 299 H HA -0.104 4.451 4.556 -0.001 0.000 0.299 299 H C 2.104 177.412 175.328 -0.033 0.000 1.099 299 H CA 1.653 57.713 56.048 0.020 0.000 1.315 299 H CB -0.036 29.782 29.762 0.093 0.000 1.380 299 H HN 0.236 nan 8.280 nan 0.000 0.513 300 L N 0.211 121.278 121.223 -0.260 0.000 2.093 300 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 300 L C 2.962 179.706 176.870 -0.210 0.000 1.085 300 L CA 0.958 55.621 54.840 -0.295 0.000 0.755 300 L CB -0.253 41.675 42.059 -0.219 0.000 0.904 300 L HN 0.242 nan 8.230 nan 0.000 0.435 301 R N -0.235 120.182 120.500 -0.138 0.000 2.081 301 R HA -0.146 4.194 4.340 -0.001 0.000 0.235 301 R C 2.303 178.551 176.300 -0.087 0.000 1.131 301 R CA 1.919 57.965 56.100 -0.090 0.000 0.960 301 R CB -0.773 29.493 30.300 -0.055 0.000 0.856 301 R HN 0.475 nan 8.270 nan 0.000 0.436 302 T N -1.021 113.477 114.554 -0.094 0.000 3.025 302 T HA -0.060 4.290 4.350 -0.001 0.000 0.270 302 T C 1.452 176.095 174.700 -0.096 0.000 1.126 302 T CA 0.987 63.047 62.100 -0.066 0.000 1.105 302 T CB 0.017 68.877 68.868 -0.013 0.000 0.884 302 T HN 0.173 nan 8.240 nan 0.000 0.522 303 K N 0.686 120.990 120.400 -0.161 0.000 2.373 303 K HA 0.218 4.537 4.320 -0.001 0.000 0.202 303 K C 0.112 176.655 176.600 -0.094 0.000 1.025 303 K CA -0.248 55.958 56.287 -0.136 0.000 1.115 303 K CB 0.299 32.676 32.500 -0.205 0.000 0.858 303 K HN 0.244 nan 8.250 nan 0.000 0.525 304 N N 0.857 119.508 118.700 -0.082 0.000 2.776 304 N HA -0.142 4.598 4.740 -0.001 0.000 0.249 304 N C -0.923 174.555 175.510 -0.053 0.000 1.111 304 N CA 0.542 53.561 53.050 -0.052 0.000 0.711 304 N CB -1.191 37.277 38.487 -0.032 0.000 1.065 304 N HN -0.070 nan 8.380 nan 0.000 0.556 305 V N 0.477 120.337 119.914 -0.090 0.000 2.472 305 V HA 0.760 4.880 4.120 -0.001 0.000 0.290 305 V C 0.517 176.542 176.094 -0.114 0.000 1.037 305 V CA -0.588 61.651 62.300 -0.102 0.000 0.908 305 V CB 1.857 33.596 31.823 -0.138 0.000 0.985 305 V HN 0.311 nan 8.190 nan 0.000 0.454 306 A N 4.776 127.517 122.820 -0.132 0.000 2.343 306 A HA 0.919 5.239 4.320 -0.001 0.000 0.308 306 A C -0.665 176.717 177.584 -0.336 0.000 1.092 306 A CA -0.529 51.392 52.037 -0.192 0.000 0.751 306 A CB 1.705 20.646 19.000 -0.099 0.000 1.203 306 A HN 1.316 nan 8.150 nan 0.000 0.452 307 V N -0.259 119.476 119.914 -0.297 0.000 3.102 307 V HA 0.838 4.958 4.120 -0.001 0.000 0.312 307 V C -0.345 175.583 176.094 -0.277 0.000 1.135 307 V CA -1.261 60.858 62.300 -0.301 0.000 1.022 307 V CB 1.657 33.335 31.823 -0.243 0.000 1.056 307 V HN 0.957 nan 8.190 nan 0.000 0.436 308 R N 1.586 121.940 120.500 -0.243 0.000 2.265 308 R HA 0.593 4.933 4.340 -0.001 0.000 0.314 308 R C 0.020 176.177 176.300 -0.239 0.000 1.053 308 R CA 0.489 56.443 56.100 -0.242 0.000 0.931 308 R CB 1.054 31.264 30.300 -0.149 0.000 1.024 308 R HN 1.085 nan 8.270 nan 0.000 0.457 309 S N 3.911 119.400 115.700 -0.352 0.000 2.508 309 S HA 0.605 5.075 4.470 -0.001 0.000 0.284 309 S C -1.166 173.136 174.600 -0.497 0.000 1.192 309 S CA -0.432 57.598 58.200 -0.283 0.000 1.070 309 S CB 0.237 63.313 63.200 -0.207 0.000 1.004 309 S HN 0.426 nan 8.310 nan 0.000 0.493 310 F N 2.223 122.167 119.950 -0.009 0.000 2.603 310 F HA 0.560 5.086 4.527 -0.001 0.000 0.317 310 F C 1.255 177.102 175.800 0.078 0.000 1.066 310 F CA -1.095 56.942 58.000 0.062 0.000 0.941 310 F CB 1.411 40.528 39.000 0.195 0.000 1.291 310 F HN 0.600 nan 8.300 nan 0.000 0.472 311 R N 0.638 121.304 120.500 0.277 0.000 2.113 311 R HA -0.190 4.150 4.340 -0.001 0.000 0.244 311 R C 0.730 177.166 176.300 0.227 0.000 1.142 311 R CA 2.398 58.616 56.100 0.197 0.000 0.953 311 R CB -0.034 30.375 30.300 0.180 0.000 0.860 311 R HN 0.774 nan 8.270 nan 0.000 0.438 312 E N -1.209 119.178 120.200 0.313 0.000 2.463 312 E HA 0.209 4.559 4.350 -0.001 0.000 0.193 312 E C 0.142 176.970 176.600 0.380 0.000 1.041 312 E CA 0.119 56.739 56.400 0.365 0.000 0.879 312 E CB 1.311 31.258 29.700 0.411 0.000 0.997 312 E HN 0.527 nan 8.360 nan 0.000 0.478 313 G N 0.130 109.080 108.800 0.249 0.000 2.343 313 G HA2 0.184 4.143 3.960 -0.001 0.000 0.289 313 G HA3 0.184 4.143 3.960 -0.001 0.000 0.289 313 G C -1.340 173.314 174.900 -0.409 0.000 1.295 313 G CA -0.483 44.502 45.100 -0.191 0.000 0.869 313 G HN 0.159 nan 8.290 nan 0.000 0.522 314 V N -2.118 117.352 119.914 -0.740 0.000 2.667 314 V HA 0.910 5.030 4.120 -0.001 0.000 0.308 314 V C 0.061 175.756 176.094 -0.666 0.000 1.048 314 V CA -1.159 60.848 62.300 -0.489 0.000 0.928 314 V CB 1.858 33.474 31.823 -0.345 0.000 1.004 314 V HN 0.956 nan 8.190 nan 0.000 0.444 315 R N 3.371 123.756 120.500 -0.192 0.000 2.343 315 R HA 0.644 4.984 4.340 -0.001 0.000 0.320 315 R C -1.511 174.721 176.300 -0.113 0.000 0.956 315 R CA -0.668 55.393 56.100 -0.066 0.000 0.836 315 R CB 1.423 31.804 30.300 0.135 0.000 1.151 315 R HN 0.913 nan 8.270 nan 0.000 0.450 316 I N 3.745 124.260 120.570 -0.093 0.000 2.355 316 I HA 0.180 4.350 4.170 -0.001 0.000 0.288 316 I C 0.325 176.426 176.117 -0.027 0.000 0.999 316 I CA -0.608 60.627 61.300 -0.108 0.000 1.163 316 I CB 2.042 39.954 38.000 -0.148 0.000 1.316 316 I HN 0.423 nan 8.210 nan 0.000 0.454 317 T N 6.388 120.904 114.554 -0.063 0.000 2.919 317 T HA 0.260 4.609 4.350 -0.001 0.000 0.302 317 T C 0.451 175.115 174.700 -0.060 0.000 1.031 317 T CA -0.259 61.830 62.100 -0.018 0.000 1.127 317 T CB 0.596 69.431 68.868 -0.056 0.000 0.952 317 T HN 0.180 nan 8.240 nan 0.000 0.540 318 I N 3.481 124.005 120.570 -0.078 0.000 2.517 318 I HA 0.267 4.436 4.170 -0.001 0.000 0.285 318 I C 1.136 177.195 176.117 -0.098 0.000 1.106 318 I CA 0.230 61.466 61.300 -0.107 0.000 1.402 318 I CB 0.033 37.941 38.000 -0.153 0.000 1.399 318 I HN 0.757 nan 8.210 nan 0.000 0.535 319 G N 6.851 115.605 108.800 -0.076 0.000 3.008 319 G HA2 0.408 4.368 3.960 -0.001 0.000 0.181 319 G HA3 0.408 4.368 3.960 -0.001 0.000 0.181 319 G C -0.166 174.715 174.900 -0.032 0.000 1.309 319 G CA -0.650 44.396 45.100 -0.091 0.000 1.009 319 G HN 0.474 nan 8.290 nan 0.000 0.584 320 K N -0.460 119.916 120.400 -0.041 0.000 2.230 320 K HA 0.180 4.500 4.320 -0.001 0.000 0.253 320 K C 1.564 178.299 176.600 0.225 0.000 1.008 320 K CA -0.313 56.029 56.287 0.092 0.000 0.910 320 K CB 1.105 33.644 32.500 0.064 0.000 0.994 320 K HN 0.450 nan 8.250 nan 0.000 0.495 321 R N 1.637 122.367 120.500 0.384 0.000 2.094 321 R HA -0.218 4.121 4.340 -0.001 0.000 0.239 321 R C 2.071 178.458 176.300 0.146 0.000 1.137 321 R CA 2.282 58.578 56.100 0.327 0.000 0.943 321 R CB -0.077 30.439 30.300 0.359 0.000 0.850 321 R HN 0.744 nan 8.270 nan 0.000 0.433 322 E N 0.626 120.892 120.200 0.111 0.000 2.110 322 E HA -0.228 4.122 4.350 -0.001 0.000 0.193 322 E C 1.481 178.105 176.600 0.039 0.000 0.988 322 E CA 1.549 57.987 56.400 0.063 0.000 0.804 322 E CB -0.354 29.377 29.700 0.051 0.000 0.745 322 E HN 0.592 nan 8.360 nan 0.000 0.458 323 E N 1.015 121.237 120.200 0.037 0.000 2.051 323 E HA -0.128 4.221 4.350 -0.001 0.000 0.192 323 E C 1.995 178.590 176.600 -0.009 0.000 0.991 323 E CA 1.074 57.478 56.400 0.006 0.000 0.799 323 E CB -0.154 29.543 29.700 -0.005 0.000 0.748 323 E HN 0.317 nan 8.360 nan 0.000 0.449 324 N N 1.321 120.022 118.700 0.002 0.000 2.166 324 N HA -0.141 4.599 4.740 -0.001 0.000 0.186 324 N C 1.299 176.796 175.510 -0.021 0.000 1.019 324 N CA 1.158 54.192 53.050 -0.026 0.000 0.856 324 N CB -0.277 38.189 38.487 -0.036 0.000 0.993 324 N HN 0.159 nan 8.380 nan 0.000 0.426 325 D N 0.903 121.305 120.400 0.003 0.000 2.117 325 D HA -0.105 4.535 4.640 -0.001 0.000 0.198 325 D C 1.975 178.277 176.300 0.003 0.000 0.982 325 D CA 0.451 54.456 54.000 0.007 0.000 0.828 325 D CB -0.251 40.563 40.800 0.024 0.000 0.967 325 D HN 0.120 nan 8.370 nan 0.000 0.464 326 M N 0.634 120.234 119.600 0.001 0.000 2.065 326 M HA -0.171 4.309 4.480 -0.001 0.000 0.259 326 M C 1.760 178.051 176.300 -0.015 0.000 1.069 326 M CA 1.309 56.607 55.300 -0.003 0.000 1.110 326 M CB -0.477 32.115 32.600 -0.012 0.000 1.328 326 M HN -0.058 nan 8.290 nan 0.000 0.405 327 I N 1.194 121.741 120.570 -0.039 0.000 2.091 327 I HA -0.353 3.817 4.170 -0.001 0.000 0.239 327 I C 2.631 178.718 176.117 -0.051 0.000 1.061 327 I CA 1.533 62.794 61.300 -0.065 0.000 1.317 327 I CB -1.568 36.375 38.000 -0.094 0.000 1.031 327 I HN 0.396 nan 8.210 nan 0.000 0.401 328 L N -0.140 121.061 121.223 -0.038 0.000 2.042 328 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 328 L C 2.798 179.685 176.870 0.028 0.000 1.076 328 L CA 1.414 56.246 54.840 -0.013 0.000 0.749 328 L CB -0.705 41.350 42.059 -0.006 0.000 0.893 328 L HN 0.238 nan 8.230 nan 0.000 0.432 329 R N -0.215 120.303 120.500 0.029 0.000 2.081 329 R HA -0.145 4.194 4.340 -0.001 0.000 0.235 329 R C 2.248 178.596 176.300 0.080 0.000 1.131 329 R CA 1.167 57.297 56.100 0.051 0.000 0.960 329 R CB -0.267 30.059 30.300 0.043 0.000 0.856 329 R HN 0.381 nan 8.270 nan 0.000 0.436 330 E N 0.625 120.870 120.200 0.076 0.000 2.106 330 E HA -0.125 4.225 4.350 -0.001 0.000 0.192 330 E C 1.959 178.648 176.600 0.148 0.000 0.984 330 E CA 0.886 57.369 56.400 0.138 0.000 0.806 330 E CB -0.101 29.656 29.700 0.094 0.000 0.750 330 E HN 0.150 nan 8.360 nan 0.000 0.458 331 L N 1.209 122.477 121.223 0.075 0.000 2.291 331 L HA -0.043 4.297 4.340 -0.001 0.000 0.214 331 L C 2.147 179.199 176.870 0.304 0.000 1.120 331 L CA 1.149 56.057 54.840 0.114 0.000 0.799 331 L CB -0.426 41.538 42.059 -0.159 0.000 0.925 331 L HN 0.118 nan 8.230 nan 0.000 0.446 332 E N -0.220 120.101 120.200 0.201 0.000 2.347 332 E HA -0.088 4.261 4.350 -0.001 0.000 0.196 332 E C 1.404 178.088 176.600 0.141 0.000 1.008 332 E CA 0.907 57.413 56.400 0.177 0.000 0.852 332 E CB 0.390 30.155 29.700 0.109 0.000 0.783 332 E HN 0.424 nan 8.360 nan 0.000 0.505 333 V N -1.914 118.093 119.914 0.155 0.000 3.578 333 V HA 0.155 4.275 4.120 -0.001 0.000 0.290 333 V C 1.329 177.487 176.094 0.108 0.000 1.376 333 V CA -0.091 62.267 62.300 0.098 0.000 1.083 333 V CB -0.345 31.519 31.823 0.068 0.000 0.911 333 V HN 0.064 nan 8.190 nan 0.000 0.433 334 F N 1.578 121.553 119.950 0.042 0.000 2.419 334 F HA 0.522 5.049 4.527 -0.001 0.000 0.283 334 F C 1.190 177.012 175.800 0.036 0.000 1.044 334 F CA 0.716 58.736 58.000 0.033 0.000 1.376 334 F CB 0.691 39.748 39.000 0.095 0.000 1.131 334 F HN 0.219 nan 8.300 nan 0.000 0.585 335 K N 0.000 120.549 120.400 0.249 0.000 2.780 335 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 335 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 335 K CB 0.000 32.374 32.500 -0.209 0.000 1.064 335 K HN 0.000 nan 8.250 nan 0.000 0.543