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 1jmi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSE LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGPD DATA SEQUENCE MTDFGHRSQK DPEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSRRL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFSI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KAPVAV 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 0.000 176.363 176.300 0.106 0.000 1.140 1 M CA 0.000 55.352 55.300 0.088 0.000 0.988 1 M CB 0.000 32.661 32.600 0.102 0.000 1.302 2 L N 0.994 122.292 121.223 0.125 0.000 2.043 2 L HA -0.193 4.148 4.340 0.001 0.000 0.212 2 L C 0.952 177.975 176.870 0.255 0.000 1.075 2 L CA 2.656 57.598 54.840 0.170 0.000 0.752 2 L CB -0.040 42.120 42.059 0.169 0.000 0.891 2 L HN 0.939 nan 8.230 nan 0.000 0.432 3 E N -1.539 118.808 120.200 0.245 0.000 2.368 3 E HA -0.116 4.234 4.350 0.001 0.000 0.188 3 E C 1.444 178.225 176.600 0.301 0.000 1.061 3 E CA -0.071 56.532 56.400 0.338 0.000 0.933 3 E CB 0.172 30.019 29.700 0.245 0.000 1.091 3 E HN 0.295 nan 8.360 nan 0.000 0.458 4 Q N 1.123 121.036 119.800 0.188 0.000 2.167 4 Q HA -0.002 4.338 4.340 0.001 0.000 0.202 4 Q C -0.729 175.334 176.000 0.105 0.000 0.970 4 Q CA 1.261 57.139 55.803 0.125 0.000 0.855 4 Q CB -0.955 27.823 28.738 0.067 0.000 0.911 4 Q HN 0.306 nan 8.270 nan 0.000 0.438 5 P HA -0.154 nan 4.420 nan 0.000 0.219 5 P C 0.494 177.888 177.300 0.156 0.000 1.146 5 P CA 0.980 64.090 63.100 0.016 0.000 0.808 5 P CB -0.191 31.354 31.700 -0.258 0.000 0.779 6 Y N 0.713 121.147 120.300 0.224 0.000 2.070 6 Y HA -0.186 4.364 4.550 0.001 0.000 0.279 6 Y C 2.064 178.027 175.900 0.104 0.000 1.134 6 Y CA 1.527 59.764 58.100 0.228 0.000 1.113 6 Y CB -1.191 37.424 38.460 0.259 0.000 0.981 6 Y HN -0.248 nan 8.280 nan 0.000 0.487 7 L N 0.122 121.342 121.223 -0.005 0.000 2.043 7 L HA -0.298 4.042 4.340 0.001 0.000 0.212 7 L C 2.155 178.927 176.870 -0.164 0.000 1.075 7 L CA 1.750 56.529 54.840 -0.102 0.000 0.752 7 L CB -0.753 41.343 42.059 0.061 0.000 0.891 7 L HN 0.262 nan 8.230 nan 0.000 0.432 8 D N -0.065 120.281 120.400 -0.090 0.000 2.144 8 D HA -0.178 4.462 4.640 0.001 0.000 0.199 8 D C 2.254 178.458 176.300 -0.160 0.000 0.984 8 D CA 0.906 54.855 54.000 -0.086 0.000 0.834 8 D CB -0.169 40.616 40.800 -0.025 0.000 0.955 8 D HN 0.263 nan 8.370 nan 0.000 0.465 9 L N 0.689 121.773 121.223 -0.232 0.000 1.989 9 L HA -0.253 4.088 4.340 0.001 0.000 0.211 9 L C 2.275 178.892 176.870 -0.422 0.000 1.071 9 L CA 1.733 56.314 54.840 -0.431 0.000 0.749 9 L CB -0.310 41.464 42.059 -0.475 0.000 0.890 9 L HN -0.010 nan 8.230 nan 0.000 0.431 10 A N 0.101 122.664 122.820 -0.429 0.000 1.883 10 A HA -0.264 4.057 4.320 0.001 0.000 0.217 10 A C 2.192 179.654 177.584 -0.203 0.000 1.186 10 A CA 2.094 53.941 52.037 -0.316 0.000 0.624 10 A CB -0.500 18.304 19.000 -0.327 0.000 0.822 10 A HN 0.495 nan 8.150 nan 0.000 0.444 11 K N -0.412 119.882 120.400 -0.177 0.000 2.147 11 K HA -0.153 4.168 4.320 0.001 0.000 0.205 11 K C 2.122 178.643 176.600 -0.132 0.000 1.049 11 K CA 1.402 57.613 56.287 -0.126 0.000 0.936 11 K CB -0.166 32.276 32.500 -0.096 0.000 0.722 11 K HN 0.473 nan 8.250 nan 0.000 0.446 12 K N 1.504 121.810 120.400 -0.157 0.000 2.155 12 K HA -0.090 4.230 4.320 0.001 0.000 0.203 12 K C 2.062 178.567 176.600 -0.157 0.000 1.052 12 K CA 1.018 57.217 56.287 -0.146 0.000 0.948 12 K CB 0.122 32.532 32.500 -0.150 0.000 0.728 12 K HN 0.109 nan 8.250 nan 0.000 0.448 13 V N -0.072 119.736 119.914 -0.177 0.000 2.951 13 V HA -0.047 4.074 4.120 0.001 0.000 0.255 13 V C 1.806 177.833 176.094 -0.112 0.000 1.088 13 V CA 0.757 62.977 62.300 -0.133 0.000 1.109 13 V CB -0.110 31.635 31.823 -0.129 0.000 0.724 13 V HN 0.248 nan 8.190 nan 0.000 0.471 14 L N 0.010 121.155 121.223 -0.129 0.000 2.056 14 L HA -0.043 4.297 4.340 0.001 0.000 0.207 14 L C 2.370 179.121 176.870 -0.198 0.000 1.078 14 L CA 2.194 56.943 54.840 -0.152 0.000 0.749 14 L CB -0.330 41.660 42.059 -0.116 0.000 0.901 14 L HN 0.384 nan 8.230 nan 0.000 0.433 15 D N -1.160 119.146 120.400 -0.157 0.000 2.259 15 D HA -0.127 4.513 4.640 0.001 0.000 0.216 15 D C 1.820 178.024 176.300 -0.159 0.000 0.961 15 D CA 0.870 54.782 54.000 -0.147 0.000 0.878 15 D CB 0.257 40.992 40.800 -0.108 0.000 1.009 15 D HN 0.266 nan 8.370 nan 0.000 0.490 16 E N 0.391 120.497 120.200 -0.158 0.000 2.415 16 E HA 0.150 4.500 4.350 0.001 0.000 0.197 16 E C 0.919 177.364 176.600 -0.259 0.000 1.007 16 E CA -0.199 56.090 56.400 -0.186 0.000 0.890 16 E CB 0.458 30.077 29.700 -0.135 0.000 0.891 16 E HN 0.053 nan 8.360 nan 0.000 0.496 17 G N 0.015 108.709 108.800 -0.177 0.000 2.559 17 G HA2 0.000 3.960 3.960 0.001 0.000 0.235 17 G HA3 0.000 3.960 3.960 0.001 0.000 0.235 17 G C -0.882 174.002 174.900 -0.026 0.000 1.266 17 G CA -0.049 45.001 45.100 -0.083 0.000 0.847 17 G HN 0.277 nan 8.290 nan 0.000 0.583 18 H N -0.644 118.535 119.070 0.182 0.000 2.533 18 H HA 0.346 4.903 4.556 0.001 0.000 0.343 18 H C -0.676 174.797 175.328 0.242 0.000 1.160 18 H CA -0.737 55.449 56.048 0.230 0.000 1.218 18 H CB 1.994 31.829 29.762 0.122 0.000 1.566 18 H HN 0.435 nan 8.280 nan 0.000 0.522 19 F N 2.809 122.946 119.950 0.311 0.000 2.495 19 F HA 0.221 4.748 4.527 0.001 0.000 0.365 19 F C -0.161 175.601 175.800 -0.064 0.000 1.090 19 F CA 0.165 58.120 58.000 -0.076 0.000 1.235 19 F CB 0.169 39.122 39.000 -0.078 0.000 1.119 19 F HN 0.339 nan 8.300 nan 0.000 0.562 20 K N 8.560 128.479 120.400 -0.801 0.000 2.535 20 K HA 0.455 4.776 4.320 0.001 0.000 0.251 20 K C -3.108 173.096 176.600 -0.660 0.000 0.942 20 K CA -2.040 53.975 56.287 -0.453 0.000 0.798 20 K CB 2.343 34.679 32.500 -0.274 0.000 1.267 20 K HN 0.282 nan 8.250 nan 0.000 0.434 21 P HA 0.182 nan 4.420 nan 0.000 0.281 21 P C -1.378 175.801 177.300 -0.203 0.000 1.249 21 P CA -0.068 62.920 63.100 -0.187 0.000 0.810 21 P CB 1.257 32.986 31.700 0.048 0.000 1.008 22 D N 0.364 120.645 120.400 -0.198 0.000 2.758 22 D HA 0.214 4.855 4.640 0.001 0.000 0.279 22 D C 1.061 177.190 176.300 -0.286 0.000 1.111 22 D CA -0.856 53.007 54.000 -0.227 0.000 1.109 22 D CB 1.056 41.682 40.800 -0.289 0.000 1.428 22 D HN 0.218 nan 8.370 nan 0.000 0.586 23 R N -0.100 120.270 120.500 -0.216 0.000 2.147 23 R HA -0.090 4.250 4.340 0.001 0.000 0.225 23 R C 0.407 176.489 176.300 -0.363 0.000 1.120 23 R CA 2.000 57.971 56.100 -0.215 0.000 0.891 23 R CB -1.123 29.141 30.300 -0.061 0.000 0.822 23 R HN 0.718 nan 8.270 nan 0.000 0.433 24 T N 0.299 114.763 114.554 -0.150 0.000 2.934 24 T HA -0.026 4.325 4.350 0.001 0.000 0.306 24 T C 0.441 175.046 174.700 -0.159 0.000 1.042 24 T CA -0.175 61.873 62.100 -0.085 0.000 1.145 24 T CB 0.508 69.370 68.868 -0.011 0.000 0.982 24 T HN 0.327 nan 8.240 nan 0.000 0.544 25 H N 1.997 121.129 119.070 0.103 0.000 2.842 25 H HA 0.187 4.743 4.556 0.001 0.000 0.312 25 H C 0.683 176.055 175.328 0.074 0.000 1.137 25 H CA -0.012 56.090 56.048 0.090 0.000 1.176 25 H CB -0.585 29.237 29.762 0.100 0.000 1.361 25 H HN 0.636 nan 8.280 nan 0.000 0.557 26 T N -1.016 113.625 114.554 0.144 0.000 2.910 26 T HA 0.506 4.856 4.350 0.001 0.000 0.279 26 T C 1.076 175.841 174.700 0.108 0.000 0.989 26 T CA -0.550 61.637 62.100 0.145 0.000 0.968 26 T CB 1.901 70.874 68.868 0.175 0.000 1.135 26 T HN 0.404 nan 8.240 nan 0.000 0.562 27 G N 0.249 109.091 108.800 0.070 0.000 2.491 27 G HA2 0.638 4.599 3.960 0.001 0.000 0.327 27 G HA3 0.638 4.599 3.960 0.001 0.000 0.327 27 G C -0.720 173.910 174.900 -0.450 0.000 1.189 27 G CA -0.637 44.351 45.100 -0.188 0.000 0.956 27 G HN 0.889 nan 8.290 nan 0.000 0.491 28 T N -2.642 111.370 114.554 -0.903 0.000 2.923 28 T HA 0.530 4.880 4.350 0.001 0.000 0.311 28 T C -1.674 172.528 174.700 -0.830 0.000 1.183 28 T CA -0.712 60.949 62.100 -0.733 0.000 1.020 28 T CB 1.656 70.102 68.868 -0.702 0.000 1.165 28 T HN 0.320 nan 8.240 nan 0.000 0.482 29 Y N 1.458 121.627 120.300 -0.219 0.000 2.353 29 Y HA 0.672 5.223 4.550 0.001 0.000 0.340 29 Y C 0.738 176.574 175.900 -0.107 0.000 0.972 29 Y CA -0.459 57.572 58.100 -0.115 0.000 1.157 29 Y CB 1.598 40.038 38.460 -0.034 0.000 1.157 29 Y HN 0.898 nan 8.280 nan 0.000 0.495 30 S N 5.377 121.084 115.700 0.011 0.000 2.548 30 S HA 0.852 5.322 4.470 0.001 0.000 0.286 30 S C -0.749 173.880 174.600 0.048 0.000 1.098 30 S CA -0.664 57.543 58.200 0.011 0.000 0.930 30 S CB 0.510 63.675 63.200 -0.058 0.000 1.070 30 S HN 0.609 nan 8.310 nan 0.000 0.480 31 I N 0.372 120.968 120.570 0.042 0.000 3.170 31 I HA 0.838 5.008 4.170 0.001 0.000 0.312 31 I C -1.605 174.623 176.117 0.184 0.000 1.085 31 I CA -1.137 60.207 61.300 0.072 0.000 0.999 31 I CB 1.877 39.868 38.000 -0.014 0.000 1.233 31 I HN 0.607 nan 8.210 nan 0.000 0.467 32 F N 1.756 121.717 119.950 0.018 0.000 2.562 32 F HA 0.732 5.259 4.527 0.001 0.000 0.319 32 F C 0.038 175.873 175.800 0.059 0.000 1.154 32 F CA -0.182 57.841 58.000 0.039 0.000 0.931 32 F CB 1.382 40.407 39.000 0.041 0.000 1.198 32 F HN 0.981 nan 8.300 nan 0.000 0.444 33 G N 4.180 112.691 108.800 -0.482 0.000 3.402 33 G HA2 0.186 4.146 3.960 0.001 0.000 0.686 33 G HA3 0.186 4.146 3.960 0.001 0.000 0.686 33 G C -1.637 173.233 174.900 -0.050 0.000 0.983 33 G CA -0.109 44.760 45.100 -0.385 0.000 0.821 33 G HN 1.606 nan 8.290 nan 0.000 0.500 34 H N 0.605 119.623 119.070 -0.086 0.000 3.114 34 H HA 0.664 5.220 4.556 0.001 0.000 0.325 34 H C -0.922 174.459 175.328 0.089 0.000 1.206 34 H CA -0.280 55.761 56.048 -0.012 0.000 1.316 34 H CB 1.613 31.342 29.762 -0.055 0.000 1.981 34 H HN 0.782 nan 8.280 nan 0.000 0.527 35 Q N 5.130 124.679 119.800 -0.418 0.000 2.372 35 Q HA 0.604 4.944 4.340 0.001 0.000 0.273 35 Q C -1.502 174.335 176.000 -0.272 0.000 1.078 35 Q CA -1.139 54.538 55.803 -0.210 0.000 0.806 35 Q CB 1.958 30.578 28.738 -0.198 0.000 1.332 35 Q HN 0.723 nan 8.270 nan 0.000 0.435 36 M N 1.396 120.951 119.600 -0.076 0.000 2.484 36 M HA 0.662 5.142 4.480 0.001 0.000 0.289 36 M C -1.739 174.438 176.300 -0.205 0.000 1.206 36 M CA -0.976 54.252 55.300 -0.119 0.000 0.892 36 M CB 2.650 35.280 32.600 0.050 0.000 1.712 36 M HN 0.615 nan 8.290 nan 0.000 0.462 37 R N 1.509 121.797 120.500 -0.353 0.000 2.686 37 R HA 0.824 5.165 4.340 0.001 0.000 0.286 37 R C -2.092 173.943 176.300 -0.443 0.000 0.969 37 R CA -0.605 55.319 56.100 -0.292 0.000 0.898 37 R CB 1.588 31.788 30.300 -0.166 0.000 1.183 37 R HN 0.622 nan 8.270 nan 0.000 0.456 38 F N 0.957 120.945 119.950 0.062 0.000 2.427 38 F HA 0.217 4.744 4.527 0.001 0.000 0.348 38 F C -0.073 175.790 175.800 0.104 0.000 1.125 38 F CA -1.113 56.956 58.000 0.114 0.000 0.989 38 F CB 1.732 40.846 39.000 0.189 0.000 1.165 38 F HN 0.552 nan 8.300 nan 0.000 0.442 39 D N 4.095 124.610 120.400 0.192 0.000 2.352 39 D HA 0.138 4.779 4.640 0.001 0.000 0.245 39 D C 0.783 177.191 176.300 0.181 0.000 1.224 39 D CA 0.113 54.203 54.000 0.150 0.000 0.879 39 D CB 0.797 41.654 40.800 0.095 0.000 1.057 39 D HN 0.589 nan 8.370 nan 0.000 0.491 40 L N 2.800 124.134 121.223 0.185 0.000 2.633 40 L HA -0.079 4.262 4.340 0.001 0.000 0.235 40 L C 2.013 179.002 176.870 0.199 0.000 1.163 40 L CA 0.521 55.485 54.840 0.206 0.000 0.859 40 L CB -0.404 41.749 42.059 0.157 0.000 0.973 40 L HN 0.369 nan 8.230 nan 0.000 0.451 41 S N -2.065 113.723 115.700 0.146 0.000 2.524 41 S HA 0.050 4.520 4.470 0.001 0.000 0.216 41 S C 1.717 176.391 174.600 0.125 0.000 0.987 41 S CA -0.207 58.071 58.200 0.131 0.000 0.909 41 S CB 0.116 63.373 63.200 0.096 0.000 0.781 41 S HN 0.198 nan 8.310 nan 0.000 0.521 42 K N 1.569 122.045 120.400 0.128 0.000 2.400 42 K HA 0.404 4.724 4.320 0.001 0.000 0.194 42 K C 1.075 177.747 176.600 0.120 0.000 1.033 42 K CA 0.678 57.032 56.287 0.112 0.000 1.021 42 K CB 0.144 32.706 32.500 0.104 0.000 0.808 42 K HN 0.575 nan 8.250 nan 0.000 0.505 43 G N 0.602 109.492 108.800 0.150 0.000 2.361 43 G HA2 0.043 4.003 3.960 0.001 0.000 0.305 43 G HA3 0.043 4.003 3.960 0.001 0.000 0.305 43 G C -1.915 173.097 174.900 0.187 0.000 1.367 43 G CA -1.089 44.101 45.100 0.150 0.000 0.951 43 G HN -0.012 nan 8.290 nan 0.000 0.615 44 F N 2.812 122.748 119.950 -0.024 0.000 2.411 44 F HA 0.626 5.154 4.527 0.001 0.000 0.350 44 F C -1.371 174.368 175.800 -0.102 0.000 1.114 44 F CA -2.456 55.489 58.000 -0.093 0.000 1.135 44 F CB 1.921 40.760 39.000 -0.269 0.000 1.120 44 F HN 0.182 nan 8.300 nan 0.000 0.495 45 P HA 0.012 nan 4.420 nan 0.000 0.238 45 P C -0.657 176.303 177.300 -0.567 0.000 1.714 45 P CA 0.110 62.895 63.100 -0.526 0.000 0.908 45 P CB -0.102 31.215 31.700 -0.638 0.000 1.893 46 L N 1.627 122.624 121.223 -0.377 0.000 2.255 46 L HA 0.214 4.554 4.340 0.001 0.000 0.289 46 L C 0.292 177.099 176.870 -0.104 0.000 1.046 46 L CA -0.805 53.859 54.840 -0.294 0.000 0.816 46 L CB 0.208 42.029 42.059 -0.398 0.000 1.197 46 L HN 0.027 nan 8.230 nan 0.000 0.427 47 L N 4.623 125.780 121.223 -0.110 0.000 2.653 47 L HA -0.087 4.254 4.340 0.001 0.000 0.288 47 L C 1.322 178.303 176.870 0.185 0.000 1.243 47 L CA 0.856 55.692 54.840 -0.007 0.000 0.906 47 L CB 0.078 42.055 42.059 -0.137 0.000 1.154 47 L HN 0.832 nan 8.230 nan 0.000 0.498 48 T N -3.693 110.971 114.554 0.184 0.000 3.023 48 T HA -0.069 4.282 4.350 0.001 0.000 0.249 48 T C 1.488 176.321 174.700 0.223 0.000 1.050 48 T CA 0.532 62.755 62.100 0.205 0.000 1.088 48 T CB -0.174 68.808 68.868 0.190 0.000 0.946 48 T HN 0.730 nan 8.240 nan 0.000 0.480 49 T N -0.069 114.570 114.554 0.142 0.000 3.308 49 T HA 0.178 4.529 4.350 0.001 0.000 0.255 49 T C 0.255 174.958 174.700 0.004 0.000 1.162 49 T CA -0.053 62.042 62.100 -0.009 0.000 1.031 49 T CB -0.595 68.249 68.868 -0.040 0.000 0.973 49 T HN 0.672 nan 8.240 nan 0.000 0.544 50 K N 0.144 120.597 120.400 0.087 0.000 2.622 50 K HA 0.214 4.534 4.320 0.001 0.000 0.263 50 K C -1.725 174.924 176.600 0.081 0.000 0.947 50 K CA -0.739 55.594 56.287 0.076 0.000 0.885 50 K CB 1.318 33.839 32.500 0.035 0.000 1.362 50 K HN 0.028 nan 8.250 nan 0.000 0.413 51 K N 3.411 123.858 120.400 0.078 0.000 2.378 51 K HA 0.240 4.560 4.320 0.001 0.000 0.288 51 K C -1.155 175.504 176.600 0.098 0.000 1.057 51 K CA -0.364 55.981 56.287 0.097 0.000 0.971 51 K CB 0.881 33.415 32.500 0.057 0.000 0.975 51 K HN 0.345 nan 8.250 nan 0.000 0.475 52 V N 7.452 127.451 119.914 0.142 0.000 2.444 52 V HA 0.247 4.368 4.120 0.001 0.000 0.294 52 V C -2.241 173.825 176.094 -0.047 0.000 1.022 52 V CA -2.148 60.120 62.300 -0.053 0.000 0.850 52 V CB 1.552 33.235 31.823 -0.233 0.000 0.992 52 V HN 0.803 nan 8.190 nan 0.000 0.426 53 P HA 0.004 nan 4.420 nan 0.000 0.250 53 P C 0.411 177.705 177.300 -0.009 0.000 1.198 53 P CA 0.182 63.294 63.100 0.021 0.000 1.118 53 P CB -0.063 31.691 31.700 0.090 0.000 1.208 54 F N 3.560 123.416 119.950 -0.156 0.000 2.234 54 F HA -0.032 4.495 4.527 0.001 0.000 0.299 54 F C 2.142 177.876 175.800 -0.109 0.000 1.087 54 F CA 1.893 59.784 58.000 -0.182 0.000 1.340 54 F CB -0.806 38.057 39.000 -0.228 0.000 1.031 54 F HN 0.284 nan 8.300 nan 0.000 0.500 55 G N 0.630 109.398 108.800 -0.053 0.000 2.440 55 G HA2 -0.239 3.722 3.960 0.001 0.000 0.218 55 G HA3 -0.239 3.722 3.960 0.001 0.000 0.218 55 G C 1.829 176.653 174.900 -0.128 0.000 1.154 55 G CA 1.049 46.075 45.100 -0.124 0.000 0.767 55 G HN 0.425 nan 8.290 nan 0.000 0.552 56 L N -0.090 121.117 121.223 -0.026 0.000 2.141 56 L HA 0.048 4.388 4.340 0.001 0.000 0.209 56 L C 2.787 179.680 176.870 0.038 0.000 1.094 56 L CA 0.462 55.335 54.840 0.054 0.000 0.763 56 L CB -0.284 41.914 42.059 0.233 0.000 0.908 56 L HN 0.240 nan 8.230 nan 0.000 0.437 57 I N -0.232 120.312 120.570 -0.043 0.000 2.235 57 I HA -0.261 3.910 4.170 0.001 0.000 0.241 57 I C 2.643 178.608 176.117 -0.252 0.000 1.085 57 I CA 1.070 62.324 61.300 -0.076 0.000 1.378 57 I CB -0.202 37.731 38.000 -0.112 0.000 1.076 57 I HN 0.156 nan 8.210 nan 0.000 0.415 58 K N 1.275 121.375 120.400 -0.501 0.000 1.991 58 K HA -0.226 4.095 4.320 0.001 0.000 0.212 58 K C 2.322 178.753 176.600 -0.282 0.000 1.049 58 K CA 2.318 58.300 56.287 -0.508 0.000 0.932 58 K CB -0.157 31.933 32.500 -0.683 0.000 0.717 58 K HN 0.354 nan 8.250 nan 0.000 0.441 59 S N 0.114 115.668 115.700 -0.243 0.000 2.399 59 S HA -0.204 4.267 4.470 0.001 0.000 0.231 59 S C 1.994 176.515 174.600 -0.131 0.000 1.022 59 S CA 1.493 59.575 58.200 -0.198 0.000 0.983 59 S CB -0.260 62.785 63.200 -0.258 0.000 0.803 59 S HN 0.502 nan 8.310 nan 0.000 0.480 60 E N 0.283 120.370 120.200 -0.188 0.000 2.107 60 E HA -0.070 4.281 4.350 0.001 0.000 0.191 60 E C 1.979 178.232 176.600 -0.579 0.000 0.982 60 E CA 0.769 56.978 56.400 -0.318 0.000 0.809 60 E CB -0.150 29.430 29.700 -0.200 0.000 0.756 60 E HN 0.458 nan 8.360 nan 0.000 0.459 61 L N 0.970 121.997 121.223 -0.326 0.000 2.027 61 L HA -0.104 4.237 4.340 0.001 0.000 0.206 61 L C 2.151 178.956 176.870 -0.108 0.000 1.074 61 L CA 1.451 56.192 54.840 -0.164 0.000 0.745 61 L CB -0.482 41.532 42.059 -0.074 0.000 0.898 61 L HN 0.226 nan 8.230 nan 0.000 0.433 62 L N -2.280 118.847 121.223 -0.160 0.000 2.083 62 L HA -0.256 4.085 4.340 0.001 0.000 0.209 62 L C 2.385 178.847 176.870 -0.680 0.000 1.083 62 L CA 1.524 56.185 54.840 -0.298 0.000 0.752 62 L CB -0.801 41.165 42.059 -0.154 0.000 0.899 62 L HN 0.479 nan 8.230 nan 0.000 0.433 63 W N 0.672 121.576 121.300 -0.659 0.000 2.355 63 W HA -0.221 4.440 4.660 0.001 0.000 0.309 63 W C 2.310 178.590 176.519 -0.398 0.000 1.206 63 W CA 1.256 58.165 57.345 -0.727 0.000 1.284 63 W CB -0.355 28.878 29.460 -0.378 0.000 1.145 63 W HN -0.024 nan 8.180 nan 0.000 0.502 64 F N 0.537 120.367 119.950 -0.202 0.000 2.046 64 F HA -0.229 4.298 4.527 0.001 0.000 0.297 64 F C 2.389 178.064 175.800 -0.209 0.000 1.123 64 F CA 1.454 59.228 58.000 -0.377 0.000 1.199 64 F CB -1.629 37.142 39.000 -0.382 0.000 0.972 64 F HN -0.179 nan 8.300 nan 0.000 0.474 65 L N -0.844 120.493 121.223 0.190 0.000 2.263 65 L HA -0.254 4.086 4.340 0.001 0.000 0.216 65 L C 1.845 178.809 176.870 0.156 0.000 1.111 65 L CA 1.421 56.428 54.840 0.278 0.000 0.773 65 L CB -0.915 41.367 42.059 0.372 0.000 0.906 65 L HN 0.377 nan 8.230 nan 0.000 0.439 66 H N -0.905 118.100 119.070 -0.108 0.000 2.539 66 H HA 0.108 4.664 4.556 0.001 0.000 0.269 66 H C 1.661 176.831 175.328 -0.262 0.000 0.980 66 H CA 0.106 56.034 56.048 -0.200 0.000 1.152 66 H CB 0.337 29.935 29.762 -0.273 0.000 1.407 66 H HN 0.450 nan 8.280 nan 0.000 0.564 67 G N 1.759 110.456 108.800 -0.173 0.000 2.168 67 G HA2 -0.304 3.656 3.960 0.001 0.000 0.257 67 G HA3 -0.304 3.656 3.960 0.001 0.000 0.257 67 G C -0.073 174.632 174.900 -0.326 0.000 0.997 67 G CA 0.514 45.476 45.100 -0.230 0.000 0.708 67 G HN 0.448 nan 8.290 nan 0.000 0.520 68 D N 0.282 120.413 120.400 -0.450 0.000 2.389 68 D HA 0.460 5.100 4.640 0.001 0.000 0.247 68 D C 1.603 177.359 176.300 -0.907 0.000 1.128 68 D CA 0.925 54.601 54.000 -0.540 0.000 0.884 68 D CB 0.826 41.304 40.800 -0.537 0.000 1.194 68 D HN 0.346 nan 8.370 nan 0.000 0.441 69 T N -0.170 114.079 114.554 -0.508 0.000 3.209 69 T HA 0.146 4.496 4.350 0.001 0.000 0.295 69 T C 0.404 175.123 174.700 0.031 0.000 0.977 69 T CA -0.697 61.124 62.100 -0.465 0.000 0.922 69 T CB 0.006 68.681 68.868 -0.322 0.000 1.152 69 T HN 0.214 nan 8.240 nan 0.000 0.527 70 N N 1.468 120.317 118.700 0.250 0.000 2.425 70 N HA 0.385 5.125 4.740 0.001 0.000 0.268 70 N C 0.960 176.780 175.510 0.517 0.000 0.991 70 N CA -0.423 52.831 53.050 0.341 0.000 0.931 70 N CB 1.186 39.789 38.487 0.192 0.000 1.130 70 N HN 0.157 nan 8.380 nan 0.000 0.493 71 I N 2.637 123.405 120.570 0.331 0.000 2.502 71 I HA -0.282 3.888 4.170 0.001 0.000 0.258 71 I C 2.487 178.622 176.117 0.029 0.000 1.172 71 I CA 0.819 62.196 61.300 0.127 0.000 1.430 71 I CB -0.060 38.050 38.000 0.183 0.000 1.086 71 I HN 0.579 nan 8.210 nan 0.000 0.440 72 R N 0.848 121.400 120.500 0.088 0.000 2.091 72 R HA -0.258 4.083 4.340 0.001 0.000 0.238 72 R C 2.396 178.720 176.300 0.040 0.000 1.136 72 R CA 1.901 58.016 56.100 0.025 0.000 0.959 72 R CB -0.430 29.894 30.300 0.039 0.000 0.856 72 R HN 0.299 nan 8.270 nan 0.000 0.437 73 F N 1.213 121.183 119.950 0.033 0.000 2.126 73 F HA -0.189 4.338 4.527 0.001 0.000 0.299 73 F C 1.759 177.536 175.800 -0.039 0.000 1.096 73 F CA 1.487 59.531 58.000 0.072 0.000 1.255 73 F CB -0.152 39.004 39.000 0.260 0.000 0.997 73 F HN -0.010 nan 8.300 nan 0.000 0.479 74 L N -0.207 120.870 121.223 -0.243 0.000 1.976 74 L HA -0.243 4.097 4.340 0.001 0.000 0.209 74 L C 2.534 179.206 176.870 -0.330 0.000 1.071 74 L CA 1.405 56.011 54.840 -0.389 0.000 0.746 74 L CB -1.057 40.673 42.059 -0.549 0.000 0.890 74 L HN 0.198 nan 8.230 nan 0.000 0.432 75 L N -0.481 120.558 121.223 -0.307 0.000 2.081 75 L HA -0.277 4.064 4.340 0.001 0.000 0.212 75 L C 2.698 179.381 176.870 -0.312 0.000 1.080 75 L CA 1.327 55.956 54.840 -0.352 0.000 0.754 75 L CB -0.618 41.296 42.059 -0.241 0.000 0.893 75 L HN 0.399 nan 8.230 nan 0.000 0.433 76 Q N -0.723 118.891 119.800 -0.310 0.000 2.181 76 Q HA -0.208 4.133 4.340 0.001 0.000 0.205 76 Q C 1.169 176.836 176.000 -0.555 0.000 0.980 76 Q CA 1.455 57.015 55.803 -0.405 0.000 0.862 76 Q CB -0.068 28.395 28.738 -0.458 0.000 0.905 76 Q HN 0.633 nan 8.270 nan 0.000 0.429 77 H N -0.866 117.971 119.070 -0.389 0.000 2.505 77 H HA 0.287 4.843 4.556 0.001 0.000 0.289 77 H C -0.358 174.830 175.328 -0.233 0.000 1.052 77 H CA -0.143 55.716 56.048 -0.316 0.000 1.156 77 H CB 0.417 29.946 29.762 -0.389 0.000 1.507 77 H HN 0.100 nan 8.280 nan 0.000 0.548 78 R N -0.235 120.152 120.500 -0.188 0.000 3.776 78 R HA -0.176 4.164 4.340 0.001 0.000 0.312 78 R C -0.462 175.739 176.300 -0.165 0.000 1.181 78 R CA 0.395 56.404 56.100 -0.151 0.000 0.836 78 R CB -2.089 28.203 30.300 -0.012 0.000 1.324 78 R HN 0.243 nan 8.270 nan 0.000 0.501 79 N N 0.949 119.490 118.700 -0.266 0.000 2.437 79 N HA 0.097 4.837 4.740 0.001 0.000 0.259 79 N C 0.056 175.418 175.510 -0.247 0.000 0.983 79 N CA -0.217 52.738 53.050 -0.157 0.000 0.937 79 N CB 0.611 39.017 38.487 -0.135 0.000 1.122 79 N HN 0.246 nan 8.380 nan 0.000 0.499 80 H N 4.165 123.253 119.070 0.031 0.000 2.505 80 H HA 0.219 4.775 4.556 0.001 0.000 0.286 80 H C 1.403 176.781 175.328 0.083 0.000 1.072 80 H CA -0.122 55.964 56.048 0.063 0.000 1.141 80 H CB 0.972 30.770 29.762 0.060 0.000 1.550 80 H HN 0.554 nan 8.280 nan 0.000 0.547 81 I N -0.616 120.038 120.570 0.140 0.000 2.530 81 I HA -0.257 3.913 4.170 0.001 0.000 0.257 81 I C 1.136 177.255 176.117 0.004 0.000 1.179 81 I CA 1.696 63.013 61.300 0.029 0.000 1.440 81 I CB -0.032 37.947 38.000 -0.034 0.000 1.087 81 I HN 0.297 nan 8.210 nan 0.000 0.440 82 W N 0.105 121.521 121.300 0.192 0.000 3.008 82 W HA 0.105 4.766 4.660 0.001 0.000 0.355 82 W C 1.659 178.434 176.519 0.426 0.000 1.095 82 W CA -0.512 57.074 57.345 0.401 0.000 1.738 82 W CB 0.097 29.712 29.460 0.259 0.000 1.091 82 W HN -0.012 nan 8.180 nan 0.000 0.574 83 D N 1.228 121.899 120.400 0.451 0.000 2.127 83 D HA -0.295 4.346 4.640 0.001 0.000 0.190 83 D C 1.908 178.422 176.300 0.356 0.000 1.000 83 D CA 2.228 56.481 54.000 0.423 0.000 0.839 83 D CB -0.898 40.115 40.800 0.355 0.000 0.955 83 D HN 0.464 nan 8.370 nan 0.000 0.446 84 E N -0.003 120.278 120.200 0.135 0.000 2.284 84 E HA -0.225 4.125 4.350 0.001 0.000 0.200 84 E C 1.857 178.450 176.600 -0.011 0.000 1.008 84 E CA 1.067 57.476 56.400 0.015 0.000 0.829 84 E CB -0.735 28.868 29.700 -0.163 0.000 0.744 84 E HN 0.496 nan 8.360 nan 0.000 0.491 85 W N 1.092 122.609 121.300 0.361 0.000 2.443 85 W HA 0.197 4.857 4.660 0.001 0.000 0.296 85 W C 2.787 179.495 176.519 0.316 0.000 1.202 85 W CA 0.578 58.131 57.345 0.346 0.000 1.312 85 W CB -0.225 29.493 29.460 0.430 0.000 1.120 85 W HN 0.162 nan 8.180 nan 0.000 0.536 86 A N -0.415 122.731 122.820 0.543 0.000 1.929 86 A HA -0.130 4.191 4.320 0.001 0.000 0.216 86 A C 1.751 179.395 177.584 0.100 0.000 1.176 86 A CA 1.062 53.365 52.037 0.444 0.000 0.628 86 A CB -1.103 18.297 19.000 0.667 0.000 0.816 86 A HN 0.314 nan 8.150 nan 0.000 0.444 87 F N 1.086 120.904 119.950 -0.220 0.000 2.102 87 F HA -0.164 4.364 4.527 0.001 0.000 0.298 87 F C 2.391 178.039 175.800 -0.253 0.000 1.105 87 F CA 2.045 59.700 58.000 -0.576 0.000 1.239 87 F CB -0.142 38.563 39.000 -0.492 0.000 0.991 87 F HN 0.475 nan 8.300 nan 0.000 0.474 88 E N 0.379 120.749 120.200 0.284 0.000 2.114 88 E HA -0.290 4.061 4.350 0.001 0.000 0.199 88 E C 2.012 178.698 176.600 0.142 0.000 1.008 88 E CA 1.562 58.167 56.400 0.342 0.000 0.810 88 E CB -0.234 29.681 29.700 0.359 0.000 0.739 88 E HN 0.290 nan 8.360 nan 0.000 0.456 89 K N 0.325 120.807 120.400 0.137 0.000 2.103 89 K HA -0.128 4.192 4.320 0.001 0.000 0.204 89 K C 1.859 178.500 176.600 0.069 0.000 1.052 89 K CA 1.053 57.422 56.287 0.137 0.000 0.945 89 K CB -0.682 31.953 32.500 0.224 0.000 0.722 89 K HN 0.489 nan 8.250 nan 0.000 0.443 90 W N 1.655 122.721 121.300 -0.389 0.000 2.333 90 W HA -0.241 4.420 4.660 0.001 0.000 0.316 90 W C 1.568 177.689 176.519 -0.663 0.000 1.215 90 W CA 0.988 57.906 57.345 -0.713 0.000 1.278 90 W CB -0.090 28.659 29.460 -1.186 0.000 1.154 90 W HN -0.227 nan 8.180 nan 0.000 0.486 91 V N 2.303 121.696 119.914 -0.867 0.000 2.332 91 V HA -0.334 3.786 4.120 0.001 0.000 0.248 91 V C 2.133 178.016 176.094 -0.352 0.000 1.055 91 V CA 2.616 64.374 62.300 -0.903 0.000 1.038 91 V CB -1.063 30.442 31.823 -0.530 0.000 0.651 91 V HN 0.310 nan 8.190 nan 0.000 0.450 92 K N 1.437 121.741 120.400 -0.159 0.000 2.589 92 K HA 0.098 4.418 4.320 0.001 0.000 0.204 92 K C 0.415 177.012 176.600 -0.005 0.000 1.029 92 K CA 0.354 56.622 56.287 -0.032 0.000 1.177 92 K CB -0.025 32.495 32.500 0.034 0.000 0.902 92 K HN 0.537 nan 8.250 nan 0.000 0.501 93 S N -0.569 115.098 115.700 -0.056 0.000 2.578 93 S HA 0.216 4.686 4.470 0.001 0.000 0.301 93 S C -0.067 174.534 174.600 0.002 0.000 1.091 93 S CA -0.800 57.423 58.200 0.038 0.000 1.032 93 S CB 1.823 65.141 63.200 0.197 0.000 1.064 93 S HN 0.171 nan 8.310 nan 0.000 0.508 94 D N 1.122 121.564 120.400 0.071 0.000 2.158 94 D HA -0.129 4.512 4.640 0.001 0.000 0.197 94 D C 1.468 177.791 176.300 0.039 0.000 0.995 94 D CA 1.448 55.498 54.000 0.083 0.000 0.846 94 D CB 0.053 40.921 40.800 0.113 0.000 0.941 94 D HN 0.590 nan 8.370 nan 0.000 0.456 95 E N -0.173 120.026 120.200 -0.002 0.000 2.208 95 E HA -0.115 4.235 4.350 0.001 0.000 0.193 95 E C 0.271 176.431 176.600 -0.733 0.000 0.988 95 E CA 0.229 56.520 56.400 -0.182 0.000 0.828 95 E CB -0.456 29.407 29.700 0.271 0.000 0.763 95 E HN 0.444 nan 8.360 nan 0.000 0.478 96 Y N 2.891 122.647 120.300 -0.907 0.000 2.650 96 Y HA -0.063 4.488 4.550 0.001 0.000 0.342 96 Y C -0.296 175.230 175.900 -0.622 0.000 1.110 96 Y CA -0.003 57.361 58.100 -1.227 0.000 1.438 96 Y CB -0.028 37.555 38.460 -1.462 0.000 1.181 96 Y HN -0.042 nan 8.280 nan 0.000 0.526 97 H N 5.263 123.857 119.070 -0.794 0.000 2.423 97 H HA 0.535 5.091 4.556 0.001 0.000 0.237 97 H C 0.267 175.148 175.328 -0.745 0.000 1.391 97 H CA -0.288 55.401 56.048 -0.598 0.000 1.453 97 H CB 0.442 30.047 29.762 -0.261 0.000 1.484 97 H HN 0.833 nan 8.280 nan 0.000 0.505 98 G N 0.743 108.880 108.800 -1.105 0.000 2.663 98 G HA2 0.343 4.304 3.960 0.001 0.000 0.299 98 G HA3 0.343 4.304 3.960 0.001 0.000 0.299 98 G C -2.771 171.924 174.900 -0.341 0.000 1.372 98 G CA -1.618 43.074 45.100 -0.679 0.000 0.781 98 G HN -0.019 nan 8.290 nan 0.000 0.491 99 P HA 0.130 nan 4.420 nan 0.000 0.254 99 P C -0.499 176.886 177.300 0.143 0.000 1.186 99 P CA 0.114 63.228 63.100 0.022 0.000 0.868 99 P CB 0.235 31.930 31.700 -0.008 0.000 0.856 100 D N 4.582 125.077 120.400 0.158 0.000 2.660 100 D HA -0.111 4.530 4.640 0.001 0.000 0.253 100 D C 0.155 176.671 176.300 0.361 0.000 1.256 100 D CA 0.578 54.729 54.000 0.250 0.000 0.914 100 D CB 0.240 41.149 40.800 0.182 0.000 1.137 100 D HN 0.137 nan 8.370 nan 0.000 0.542 101 M N 3.766 123.586 119.600 0.368 0.000 3.654 101 M HA 0.108 4.588 4.480 0.001 0.000 0.212 101 M C 0.010 176.681 176.300 0.619 0.000 1.354 101 M CA -0.190 55.447 55.300 0.560 0.000 1.564 101 M CB -0.946 31.843 32.600 0.315 0.000 1.056 101 M HN 0.134 nan 8.290 nan 0.000 0.608 102 T N 1.010 115.833 114.554 0.450 0.000 2.884 102 T HA 0.039 4.389 4.350 0.001 0.000 0.298 102 T C 0.835 175.614 174.700 0.131 0.000 0.998 102 T CA -0.063 62.184 62.100 0.245 0.000 1.124 102 T CB 0.601 69.537 68.868 0.114 0.000 0.931 102 T HN 0.564 nan 8.240 nan 0.000 0.531 103 D N 1.130 121.543 120.400 0.022 0.000 2.782 103 D HA -0.236 4.405 4.640 0.001 0.000 0.230 103 D C 0.901 177.047 176.300 -0.258 0.000 1.165 103 D CA 0.734 54.618 54.000 -0.193 0.000 0.664 103 D CB -1.114 39.566 40.800 -0.199 0.000 1.056 103 D HN 0.655 nan 8.370 nan 0.000 0.423 104 F N -2.004 117.930 119.950 -0.026 0.000 2.176 104 F HA -0.124 4.404 4.527 0.001 0.000 0.301 104 F C 2.311 177.982 175.800 -0.215 0.000 1.071 104 F CA 1.322 59.307 58.000 -0.026 0.000 1.289 104 F CB -1.314 37.807 39.000 0.203 0.000 1.028 104 F HN 0.038 nan 8.300 nan 0.000 0.494 105 G N 0.485 108.884 108.800 -0.669 0.000 2.514 105 G HA2 -0.287 3.674 3.960 0.001 0.000 0.217 105 G HA3 -0.287 3.674 3.960 0.001 0.000 0.217 105 G C 1.557 176.288 174.900 -0.282 0.000 1.198 105 G CA 1.358 46.179 45.100 -0.465 0.000 0.780 105 G HN 0.573 nan 8.290 nan 0.000 0.565 106 H N 0.549 119.440 119.070 -0.299 0.000 2.326 106 H HA 0.033 4.589 4.556 0.001 0.000 0.301 106 H C 2.385 177.583 175.328 -0.216 0.000 1.081 106 H CA 0.937 56.857 56.048 -0.214 0.000 1.334 106 H CB 0.077 29.730 29.762 -0.183 0.000 1.385 106 H HN 0.244 nan 8.280 nan 0.000 0.504 107 R N 0.748 121.153 120.500 -0.160 0.000 2.362 107 R HA 0.016 4.356 4.340 0.001 0.000 0.204 107 R C 1.103 177.297 176.300 -0.176 0.000 1.088 107 R CA 0.127 56.044 56.100 -0.305 0.000 1.121 107 R CB 0.230 30.085 30.300 -0.741 0.000 0.954 107 R HN 0.144 nan 8.270 nan 0.000 0.478 108 S N -0.454 115.180 115.700 -0.111 0.000 2.830 108 S HA 0.034 4.504 4.470 0.001 0.000 0.249 108 S C 1.491 176.066 174.600 -0.042 0.000 1.084 108 S CA -0.247 57.920 58.200 -0.056 0.000 0.852 108 S CB 0.514 63.586 63.200 -0.214 0.000 0.802 108 S HN 0.171 nan 8.310 nan 0.000 0.481 109 Q N 1.620 121.369 119.800 -0.085 0.000 2.291 109 Q HA 0.124 4.464 4.340 0.001 0.000 0.205 109 Q C 0.879 176.855 176.000 -0.041 0.000 0.970 109 Q CA 0.797 56.560 55.803 -0.066 0.000 0.876 109 Q CB -0.167 28.502 28.738 -0.116 0.000 0.935 109 Q HN 0.418 nan 8.270 nan 0.000 0.455 110 K N 1.093 121.467 120.400 -0.043 0.000 2.118 110 K HA -0.032 4.288 4.320 0.001 0.000 0.240 110 K C 0.607 177.205 176.600 -0.003 0.000 1.035 110 K CA 0.322 56.593 56.287 -0.026 0.000 0.899 110 K CB 0.633 33.110 32.500 -0.039 0.000 1.085 110 K HN -0.053 nan 8.250 nan 0.000 0.498 111 D N -0.180 120.221 120.400 0.002 0.000 2.149 111 D HA -0.089 4.551 4.640 0.001 0.000 0.198 111 D C -1.486 174.835 176.300 0.035 0.000 0.990 111 D CA 0.359 54.369 54.000 0.017 0.000 0.839 111 D CB -1.452 39.355 40.800 0.012 0.000 0.948 111 D HN 0.358 nan 8.370 nan 0.000 0.460 112 P HA 0.041 nan 4.420 nan 0.000 0.266 112 P C -0.482 176.891 177.300 0.122 0.000 1.195 112 P CA 0.092 63.236 63.100 0.074 0.000 0.768 112 P CB 0.508 32.248 31.700 0.067 0.000 0.838 113 E N 1.599 121.876 120.200 0.129 0.000 2.392 113 E HA 0.048 4.398 4.350 0.001 0.000 0.307 113 E C 0.240 176.954 176.600 0.190 0.000 1.505 113 E CA -0.185 56.299 56.400 0.139 0.000 1.716 113 E CB -0.789 28.970 29.700 0.097 0.000 1.450 113 E HN 0.387 nan 8.360 nan 0.000 0.484 114 F N 1.187 121.164 119.950 0.045 0.000 2.206 114 F HA 0.020 4.547 4.527 0.001 0.000 0.298 114 F C 2.061 177.908 175.800 0.077 0.000 1.090 114 F CA 1.288 59.320 58.000 0.054 0.000 1.323 114 F CB -0.094 38.922 39.000 0.026 0.000 1.028 114 F HN 0.382 nan 8.300 nan 0.000 0.492 115 A N 0.329 123.288 122.820 0.232 0.000 2.032 115 A HA -0.156 4.165 4.320 0.001 0.000 0.221 115 A C 2.371 180.108 177.584 0.255 0.000 1.165 115 A CA 1.759 53.905 52.037 0.182 0.000 0.645 115 A CB -1.445 17.696 19.000 0.235 0.000 0.807 115 A HN 0.482 nan 8.150 nan 0.000 0.453 116 A N -0.881 122.041 122.820 0.170 0.000 1.855 116 A HA -0.021 4.299 4.320 0.001 0.000 0.215 116 A C 2.304 179.933 177.584 0.076 0.000 1.191 116 A CA 1.752 53.870 52.037 0.135 0.000 0.613 116 A CB -1.084 17.967 19.000 0.085 0.000 0.829 116 A HN 0.848 nan 8.150 nan 0.000 0.442 117 V N -1.276 118.632 119.914 -0.010 0.000 2.667 117 V HA -0.146 3.974 4.120 0.001 0.000 0.252 117 V C 2.098 178.133 176.094 -0.099 0.000 1.065 117 V CA 2.075 64.335 62.300 -0.067 0.000 1.083 117 V CB -0.734 31.012 31.823 -0.129 0.000 0.692 117 V HN 0.654 nan 8.190 nan 0.000 0.468 118 Y N 1.486 121.608 120.300 -0.297 0.000 2.089 118 Y HA -0.294 4.256 4.550 0.001 0.000 0.282 118 Y C 2.407 178.108 175.900 -0.332 0.000 1.139 118 Y CA 2.526 60.388 58.100 -0.396 0.000 1.123 118 Y CB -0.745 37.436 38.460 -0.465 0.000 0.980 118 Y HN 0.536 nan 8.280 nan 0.000 0.493 119 H N -0.636 118.357 119.070 -0.128 0.000 2.457 119 H HA -0.124 4.432 4.556 0.001 0.000 0.297 119 H C 2.154 177.388 175.328 -0.157 0.000 1.092 119 H CA 1.638 57.564 56.048 -0.203 0.000 1.309 119 H CB -0.020 29.724 29.762 -0.030 0.000 1.382 119 H HN 0.523 nan 8.280 nan 0.000 0.535 120 E N 0.276 120.481 120.200 0.009 0.000 2.158 120 E HA -0.130 4.221 4.350 0.001 0.000 0.191 120 E C 1.664 178.281 176.600 0.028 0.000 0.982 120 E CA 0.375 56.787 56.400 0.020 0.000 0.823 120 E CB 0.338 30.054 29.700 0.027 0.000 0.766 120 E HN 0.384 nan 8.360 nan 0.000 0.468 121 E N 0.355 120.564 120.200 0.015 0.000 2.106 121 E HA -0.174 4.177 4.350 0.001 0.000 0.192 121 E C 1.900 178.648 176.600 0.248 0.000 0.984 121 E CA 0.833 57.322 56.400 0.148 0.000 0.806 121 E CB -0.146 29.675 29.700 0.202 0.000 0.750 121 E HN 0.276 nan 8.360 nan 0.000 0.458 122 M N 0.802 120.408 119.600 0.010 0.000 2.117 122 M HA -0.064 4.416 4.480 0.001 0.000 0.262 122 M C 2.053 178.447 176.300 0.156 0.000 1.065 122 M CA 1.741 57.067 55.300 0.042 0.000 1.114 122 M CB -0.350 31.924 32.600 -0.543 0.000 1.361 122 M HN 0.031 nan 8.290 nan 0.000 0.408 123 A N -0.006 122.848 122.820 0.058 0.000 1.940 123 A HA -0.214 4.106 4.320 0.001 0.000 0.219 123 A C 2.136 179.771 177.584 0.085 0.000 1.176 123 A CA 2.056 54.131 52.037 0.064 0.000 0.631 123 A CB -0.680 18.339 19.000 0.032 0.000 0.814 123 A HN 0.628 nan 8.150 nan 0.000 0.446 124 K N -1.576 118.889 120.400 0.109 0.000 2.001 124 K HA -0.081 4.240 4.320 0.001 0.000 0.208 124 K C 1.822 178.449 176.600 0.045 0.000 1.048 124 K CA 1.456 57.789 56.287 0.076 0.000 0.932 124 K CB -0.402 32.165 32.500 0.111 0.000 0.715 124 K HN 0.450 nan 8.250 nan 0.000 0.437 125 F N 3.137 123.079 119.950 -0.014 0.000 2.065 125 F HA -0.283 4.244 4.527 0.001 0.000 0.298 125 F C 1.571 177.355 175.800 -0.027 0.000 1.112 125 F CA 1.871 59.806 58.000 -0.110 0.000 1.212 125 F CB -0.417 38.581 39.000 -0.003 0.000 0.975 125 F HN 0.027 nan 8.300 nan 0.000 0.476 126 D N 0.117 120.528 120.400 0.017 0.000 2.158 126 D HA -0.221 4.419 4.640 0.001 0.000 0.197 126 D C 2.081 178.306 176.300 -0.125 0.000 0.995 126 D CA 1.654 55.615 54.000 -0.065 0.000 0.846 126 D CB -0.610 40.270 40.800 0.133 0.000 0.941 126 D HN 0.478 nan 8.370 nan 0.000 0.456 127 D N -0.300 120.062 120.400 -0.063 0.000 2.149 127 D HA -0.097 4.544 4.640 0.001 0.000 0.201 127 D C 1.924 178.208 176.300 -0.026 0.000 0.972 127 D CA 0.446 54.455 54.000 0.016 0.000 0.835 127 D CB 0.345 41.193 40.800 0.080 0.000 0.966 127 D HN 0.027 nan 8.370 nan 0.000 0.476 128 R N 0.541 120.891 120.500 -0.250 0.000 2.073 128 R HA -0.085 4.255 4.340 0.001 0.000 0.234 128 R C 2.491 178.639 176.300 -0.252 0.000 1.134 128 R CA 0.541 56.365 56.100 -0.460 0.000 0.952 128 R CB -0.953 28.586 30.300 -1.268 0.000 0.850 128 R HN 0.180 nan 8.270 nan 0.000 0.433 129 V N 1.802 121.579 119.914 -0.229 0.000 2.332 129 V HA -0.213 3.907 4.120 0.001 0.000 0.248 129 V C 2.481 178.483 176.094 -0.152 0.000 1.055 129 V CA 1.537 63.766 62.300 -0.120 0.000 1.038 129 V CB -0.465 31.166 31.823 -0.320 0.000 0.651 129 V HN 0.239 nan 8.190 nan 0.000 0.450 130 L N -0.987 120.079 121.223 -0.262 0.000 2.291 130 L HA -0.125 4.215 4.340 0.001 0.000 0.214 130 L C 2.174 178.713 176.870 -0.551 0.000 1.120 130 L CA 1.531 56.113 54.840 -0.430 0.000 0.799 130 L CB -0.390 41.302 42.059 -0.612 0.000 0.925 130 L HN 0.506 nan 8.230 nan 0.000 0.446 131 H N -3.513 115.512 119.070 -0.075 0.000 2.927 131 H HA 0.140 4.696 4.556 0.001 0.000 0.255 131 H C -0.006 175.296 175.328 -0.043 0.000 0.974 131 H CA -0.301 55.711 56.048 -0.060 0.000 1.199 131 H CB 0.691 30.409 29.762 -0.074 0.000 1.447 131 H HN -0.026 nan 8.280 nan 0.000 0.467 132 D N 0.755 121.188 120.400 0.055 0.000 2.454 132 D HA 0.051 4.691 4.640 0.001 0.000 0.225 132 D C 0.226 176.577 176.300 0.085 0.000 1.081 132 D CA -0.311 53.724 54.000 0.058 0.000 0.864 132 D CB 0.760 41.575 40.800 0.025 0.000 1.040 132 D HN 0.028 nan 8.370 nan 0.000 0.517 133 D N 2.793 123.227 120.400 0.057 0.000 2.133 133 D HA -0.212 4.428 4.640 0.001 0.000 0.192 133 D C 1.802 178.130 176.300 0.046 0.000 1.001 133 D CA 1.582 55.608 54.000 0.043 0.000 0.844 133 D CB -0.090 40.727 40.800 0.029 0.000 0.944 133 D HN 0.549 nan 8.370 nan 0.000 0.447 134 A N 0.011 122.868 122.820 0.062 0.000 1.933 134 A HA -0.171 4.149 4.320 0.001 0.000 0.218 134 A C 2.135 179.751 177.584 0.053 0.000 1.175 134 A CA 1.080 53.146 52.037 0.048 0.000 0.628 134 A CB -0.916 18.126 19.000 0.069 0.000 0.814 134 A HN 0.247 nan 8.150 nan 0.000 0.444 135 F N 0.623 120.556 119.950 -0.029 0.000 2.128 135 F HA 0.038 4.565 4.527 0.001 0.000 0.295 135 F C 2.595 178.367 175.800 -0.047 0.000 1.100 135 F CA 1.071 59.068 58.000 -0.005 0.000 1.260 135 F CB -0.444 38.538 39.000 -0.030 0.000 1.009 135 F HN 0.253 nan 8.300 nan 0.000 0.476 136 A N 0.490 123.368 122.820 0.098 0.000 1.892 136 A HA -0.204 4.116 4.320 0.001 0.000 0.218 136 A C 2.372 179.910 177.584 -0.076 0.000 1.188 136 A CA 2.183 54.218 52.037 -0.002 0.000 0.631 136 A CB -1.650 17.361 19.000 0.019 0.000 0.822 136 A HN 0.494 nan 8.150 nan 0.000 0.447 137 A N -1.147 121.625 122.820 -0.079 0.000 2.015 137 A HA -0.111 4.209 4.320 0.001 0.000 0.219 137 A C 2.121 179.580 177.584 -0.207 0.000 1.163 137 A CA 1.897 53.871 52.037 -0.104 0.000 0.646 137 A CB -0.322 18.634 19.000 -0.074 0.000 0.806 137 A HN 0.561 nan 8.150 nan 0.000 0.448 138 K N -1.979 118.195 120.400 -0.377 0.000 2.044 138 K HA -0.023 4.297 4.320 0.001 0.000 0.204 138 K C 1.258 177.377 176.600 -0.802 0.000 1.045 138 K CA 1.529 57.393 56.287 -0.705 0.000 0.951 138 K CB -0.072 31.760 32.500 -1.112 0.000 0.738 138 K HN 0.614 nan 8.250 nan 0.000 0.443 139 Y N -2.057 118.057 120.300 -0.309 0.000 2.444 139 Y HA 0.270 4.821 4.550 0.001 0.000 0.252 139 Y C 1.903 177.800 175.900 -0.004 0.000 1.091 139 Y CA -0.004 58.003 58.100 -0.155 0.000 1.276 139 Y CB 0.016 38.335 38.460 -0.236 0.000 1.170 139 Y HN 0.065 nan 8.280 nan 0.000 0.517 140 G N -0.178 108.627 108.800 0.009 0.000 2.534 140 G HA2 -0.171 3.790 3.960 0.001 0.000 0.217 140 G HA3 -0.171 3.790 3.960 0.001 0.000 0.217 140 G C -0.164 174.807 174.900 0.118 0.000 1.128 140 G CA 0.531 45.670 45.100 0.064 0.000 0.784 140 G HN 0.245 nan 8.290 nan 0.000 0.542 141 D N -0.222 120.216 120.400 0.063 0.000 2.274 141 D HA 0.329 4.970 4.640 0.001 0.000 0.239 141 D C 1.442 177.782 176.300 0.067 0.000 1.104 141 D CA -0.481 53.553 54.000 0.056 0.000 0.840 141 D CB 1.172 41.966 40.800 -0.011 0.000 1.100 141 D HN -0.009 nan 8.370 nan 0.000 0.477 142 L N 3.285 124.555 121.223 0.079 0.000 2.209 142 L HA 0.220 4.561 4.340 0.001 0.000 0.207 142 L C 2.040 178.885 176.870 -0.042 0.000 1.094 142 L CA 0.612 55.489 54.840 0.060 0.000 0.790 142 L CB -0.621 41.480 42.059 0.070 0.000 0.932 142 L HN 0.795 nan 8.230 nan 0.000 0.447 143 G N 0.607 109.346 108.800 -0.101 0.000 4.951 143 G HA2 -0.325 3.636 3.960 0.001 0.000 0.295 143 G HA3 -0.325 3.636 3.960 0.001 0.000 0.295 143 G C 0.305 175.081 174.900 -0.206 0.000 1.540 143 G CA -0.007 45.008 45.100 -0.141 0.000 1.044 143 G HN 0.117 nan 8.290 nan 0.000 0.731 144 L N 2.128 123.222 121.223 -0.214 0.000 2.423 144 L HA 0.513 4.854 4.340 0.001 0.000 0.249 144 L C 0.227 176.885 176.870 -0.353 0.000 1.276 144 L CA -0.450 54.222 54.840 -0.279 0.000 1.199 144 L CB 0.295 42.194 42.059 -0.267 0.000 1.407 144 L HN 0.289 nan 8.230 nan 0.000 0.410 145 V N -0.744 118.912 119.914 -0.430 0.000 3.166 145 V HA 0.261 4.381 4.120 0.001 0.000 0.317 145 V C 0.727 176.422 176.094 -0.666 0.000 1.136 145 V CA -0.672 61.267 62.300 -0.602 0.000 1.035 145 V CB 1.696 33.118 31.823 -0.669 0.000 1.110 145 V HN 0.261 nan 8.190 nan 0.000 0.450 146 Y N 1.943 121.835 120.300 -0.680 0.000 2.040 146 Y HA -0.222 4.329 4.550 0.001 0.000 0.275 146 Y C 2.507 177.733 175.900 -1.122 0.000 1.171 146 Y CA 2.387 59.827 58.100 -1.100 0.000 1.123 146 Y CB -1.245 36.046 38.460 -1.949 0.000 0.963 146 Y HN 0.787 nan 8.280 nan 0.000 0.493 147 G N -1.651 106.652 108.800 -0.828 0.000 2.475 147 G HA2 -0.315 3.646 3.960 0.001 0.000 0.220 147 G HA3 -0.315 3.646 3.960 0.001 0.000 0.220 147 G C 1.981 176.689 174.900 -0.319 0.000 1.125 147 G CA 1.429 46.216 45.100 -0.521 0.000 0.755 147 G HN 0.444 nan 8.290 nan 0.000 0.565 148 S N -0.189 115.300 115.700 -0.351 0.000 2.348 148 S HA -0.085 4.385 4.470 0.001 0.000 0.219 148 S C 2.438 176.982 174.600 -0.093 0.000 1.033 148 S CA 1.560 59.628 58.200 -0.219 0.000 0.974 148 S CB -0.234 62.811 63.200 -0.258 0.000 0.868 148 S HN 0.506 nan 8.310 nan 0.000 0.459 149 Q N -0.708 119.029 119.800 -0.104 0.000 2.170 149 Q HA -0.092 4.248 4.340 0.001 0.000 0.203 149 Q C 1.668 177.959 176.000 0.485 0.000 0.976 149 Q CA 1.654 57.541 55.803 0.139 0.000 0.858 149 Q CB -0.120 28.691 28.738 0.121 0.000 0.907 149 Q HN 0.632 nan 8.270 nan 0.000 0.433 150 W N 0.053 121.434 121.300 0.135 0.000 2.525 150 W HA 0.092 4.752 4.660 0.001 0.000 0.288 150 W C 1.479 178.041 176.519 0.072 0.000 1.200 150 W CA 0.464 57.896 57.345 0.146 0.000 1.349 150 W CB -0.015 29.527 29.460 0.137 0.000 1.102 150 W HN -0.000 nan 8.180 nan 0.000 0.558 151 R N -0.371 120.264 120.500 0.224 0.000 2.472 151 R HA 0.459 4.799 4.340 0.001 0.000 0.279 151 R C 0.136 176.440 176.300 0.007 0.000 0.953 151 R CA 0.407 56.535 56.100 0.047 0.000 1.088 151 R CB 0.539 30.787 30.300 -0.087 0.000 1.197 151 R HN -0.073 nan 8.270 nan 0.000 0.536 152 A N 0.569 123.422 122.820 0.055 0.000 3.426 152 A HA 0.060 4.380 4.320 0.001 0.000 0.222 152 A C -1.271 176.343 177.584 0.051 0.000 1.090 152 A CA -0.634 51.404 52.037 0.001 0.000 1.026 152 A CB -0.059 18.904 19.000 -0.062 0.000 1.342 152 A HN 0.353 nan 8.150 nan 0.000 0.695 153 W N 2.211 123.488 121.300 -0.039 0.000 2.368 153 W HA 0.304 4.965 4.660 0.001 0.000 0.316 153 W C -0.726 175.767 176.519 -0.043 0.000 1.375 153 W CA 0.627 57.970 57.345 -0.003 0.000 1.261 153 W CB 0.056 29.528 29.460 0.020 0.000 1.298 153 W HN 0.597 nan 8.180 nan 0.000 0.539 154 H N 3.597 122.566 119.070 -0.169 0.000 2.800 154 H HA 0.098 4.654 4.556 0.001 0.000 0.291 154 H C 1.011 176.375 175.328 0.061 0.000 1.076 154 H CA 0.770 56.779 56.048 -0.064 0.000 1.452 154 H CB 0.994 30.661 29.762 -0.158 0.000 1.461 154 H HN 0.266 nan 8.280 nan 0.000 0.488 155 T N -0.166 114.515 114.554 0.212 0.000 2.833 155 T HA 0.123 4.473 4.350 0.001 0.000 0.292 155 T C 1.490 176.279 174.700 0.149 0.000 1.031 155 T CA -0.470 61.759 62.100 0.215 0.000 0.937 155 T CB 0.887 69.841 68.868 0.143 0.000 1.256 155 T HN 0.474 nan 8.240 nan 0.000 0.551 156 S N -0.350 115.420 115.700 0.116 0.000 2.377 156 S HA 0.029 4.500 4.470 0.001 0.000 0.223 156 S C 1.717 176.356 174.600 0.064 0.000 1.030 156 S CA 0.586 58.833 58.200 0.080 0.000 0.970 156 S CB -0.399 62.840 63.200 0.066 0.000 0.830 156 S HN 0.724 nan 8.310 nan 0.000 0.473 157 K N 0.762 121.197 120.400 0.059 0.000 2.611 157 K HA 0.053 4.374 4.320 0.001 0.000 0.193 157 K C 1.177 177.806 176.600 0.049 0.000 1.026 157 K CA 0.500 56.813 56.287 0.044 0.000 1.063 157 K CB -0.435 32.085 32.500 0.033 0.000 0.839 157 K HN 0.457 nan 8.250 nan 0.000 0.505 158 G N 0.940 109.786 108.800 0.077 0.000 2.284 158 G HA2 -0.328 3.633 3.960 0.001 0.000 0.247 158 G HA3 -0.328 3.633 3.960 0.001 0.000 0.247 158 G C 0.183 175.128 174.900 0.076 0.000 1.012 158 G CA 0.401 45.565 45.100 0.107 0.000 0.618 158 G HN 0.549 nan 8.290 nan 0.000 0.521 159 D N 0.368 120.776 120.400 0.013 0.000 2.346 159 D HA 0.554 5.194 4.640 0.001 0.000 0.249 159 D C 0.485 176.674 176.300 -0.184 0.000 1.308 159 D CA 0.999 54.963 54.000 -0.060 0.000 0.987 159 D CB 0.436 41.222 40.800 -0.024 0.000 1.114 159 D HN 0.093 nan 8.370 nan 0.000 0.529 160 T N 0.990 115.439 114.554 -0.174 0.000 2.812 160 T HA 0.431 4.781 4.350 0.001 0.000 0.282 160 T C -0.616 174.056 174.700 -0.048 0.000 0.990 160 T CA -0.628 61.355 62.100 -0.196 0.000 0.960 160 T CB 0.697 69.422 68.868 -0.237 0.000 0.948 160 T HN 0.154 nan 8.240 nan 0.000 0.438 161 I N 3.085 123.678 120.570 0.039 0.000 2.354 161 I HA 0.264 4.434 4.170 0.001 0.000 0.292 161 I C 0.162 176.323 176.117 0.074 0.000 0.989 161 I CA -0.632 60.706 61.300 0.062 0.000 1.188 161 I CB 1.519 39.572 38.000 0.089 0.000 1.342 161 I HN 0.638 nan 8.210 nan 0.000 0.457 162 D N 6.137 126.558 120.400 0.034 0.000 2.563 162 D HA 0.145 4.785 4.640 0.001 0.000 0.222 162 D C 1.190 177.521 176.300 0.051 0.000 1.145 162 D CA -0.067 53.954 54.000 0.034 0.000 1.001 162 D CB 0.518 41.316 40.800 -0.004 0.000 1.049 162 D HN 0.428 nan 8.370 nan 0.000 0.515 163 Q N 0.854 120.699 119.800 0.075 0.000 2.012 163 Q HA -0.237 4.103 4.340 0.001 0.000 0.211 163 Q C 1.651 177.681 176.000 0.050 0.000 1.009 163 Q CA 1.400 57.223 55.803 0.033 0.000 0.866 163 Q CB -0.058 28.703 28.738 0.039 0.000 0.945 163 Q HN 0.453 nan 8.270 nan 0.000 0.414 164 L N 0.341 121.628 121.223 0.106 0.000 1.989 164 L HA -0.126 4.214 4.340 0.001 0.000 0.211 164 L C 2.209 179.207 176.870 0.213 0.000 1.071 164 L CA 2.448 57.384 54.840 0.160 0.000 0.749 164 L CB -1.183 41.028 42.059 0.254 0.000 0.890 164 L HN 0.283 nan 8.230 nan 0.000 0.431 165 G N -1.338 107.594 108.800 0.219 0.000 2.469 165 G HA2 -0.315 3.646 3.960 0.001 0.000 0.219 165 G HA3 -0.315 3.646 3.960 0.001 0.000 0.219 165 G C 1.239 176.220 174.900 0.136 0.000 1.150 165 G CA 1.051 46.315 45.100 0.273 0.000 0.763 165 G HN 0.444 nan 8.290 nan 0.000 0.561 166 D N -0.036 120.409 120.400 0.075 0.000 2.097 166 D HA -0.062 4.578 4.640 0.001 0.000 0.197 166 D C 2.696 179.006 176.300 0.017 0.000 0.984 166 D CA 0.512 54.532 54.000 0.033 0.000 0.826 166 D CB -0.693 40.115 40.800 0.013 0.000 0.973 166 D HN 0.138 nan 8.370 nan 0.000 0.460 167 V N 1.088 121.013 119.914 0.020 0.000 2.392 167 V HA -0.234 3.886 4.120 0.001 0.000 0.249 167 V C 2.347 178.404 176.094 -0.063 0.000 1.059 167 V CA 1.211 63.512 62.300 0.002 0.000 1.051 167 V CB -0.324 31.528 31.823 0.048 0.000 0.658 167 V HN 0.221 nan 8.190 nan 0.000 0.455 168 I N -0.349 120.182 120.570 -0.065 0.000 2.202 168 I HA -0.215 3.956 4.170 0.001 0.000 0.242 168 I C 2.545 178.587 176.117 -0.124 0.000 1.091 168 I CA 1.709 62.919 61.300 -0.149 0.000 1.368 168 I CB -0.412 37.503 38.000 -0.142 0.000 1.058 168 I HN 0.334 nan 8.210 nan 0.000 0.410 169 E N 0.894 121.053 120.200 -0.067 0.000 2.118 169 E HA -0.249 4.101 4.350 0.001 0.000 0.195 169 E C 2.208 178.752 176.600 -0.094 0.000 0.992 169 E CA 1.394 57.749 56.400 -0.074 0.000 0.804 169 E CB -0.054 29.624 29.700 -0.037 0.000 0.741 169 E HN 0.298 nan 8.360 nan 0.000 0.458 170 Q N -0.046 119.720 119.800 -0.056 0.000 2.084 170 Q HA -0.117 4.224 4.340 0.001 0.000 0.202 170 Q C 2.394 178.356 176.000 -0.063 0.000 0.978 170 Q CA 1.374 57.169 55.803 -0.014 0.000 0.844 170 Q CB -0.213 28.549 28.738 0.039 0.000 0.898 170 Q HN 0.474 nan 8.270 nan 0.000 0.426 171 I N 0.451 120.951 120.570 -0.115 0.000 2.286 171 I HA -0.280 3.890 4.170 0.001 0.000 0.248 171 I C 2.111 178.118 176.117 -0.184 0.000 1.115 171 I CA 1.153 62.356 61.300 -0.161 0.000 1.392 171 I CB -0.172 37.682 38.000 -0.243 0.000 1.065 171 I HN 0.139 nan 8.210 nan 0.000 0.418 172 K N 0.182 120.472 120.400 -0.183 0.000 2.062 172 K HA -0.047 4.274 4.320 0.001 0.000 0.205 172 K C 1.916 178.388 176.600 -0.214 0.000 1.051 172 K CA 1.540 57.717 56.287 -0.184 0.000 0.941 172 K CB -0.152 32.251 32.500 -0.161 0.000 0.719 172 K HN 0.237 nan 8.250 nan 0.000 0.440 173 T N -0.186 114.200 114.554 -0.280 0.000 3.067 173 T HA 0.026 4.377 4.350 0.001 0.000 0.257 173 T C 0.034 174.282 174.700 -0.753 0.000 1.105 173 T CA 0.589 62.399 62.100 -0.483 0.000 1.104 173 T CB 0.118 68.661 68.868 -0.541 0.000 0.925 173 T HN 0.179 nan 8.240 nan 0.000 0.498 174 H N -0.288 118.731 119.070 -0.085 0.000 2.643 174 H HA 0.230 4.787 4.556 0.001 0.000 0.229 174 H C -2.427 172.818 175.328 -0.138 0.000 1.410 174 H CA -1.826 54.177 56.048 -0.075 0.000 1.458 174 H CB 1.045 30.783 29.762 -0.041 0.000 1.792 174 H HN 0.066 nan 8.280 nan 0.000 0.563 175 P HA -0.155 nan 4.420 nan 0.000 0.215 175 P C 0.562 177.600 177.300 -0.436 0.000 1.153 175 P CA 1.368 64.235 63.100 -0.390 0.000 0.853 175 P CB 0.043 31.361 31.700 -0.638 0.000 0.788 176 Y N -0.840 119.430 120.300 -0.050 0.000 2.706 176 Y HA 0.248 4.798 4.550 0.001 0.000 0.362 176 Y C 0.950 176.821 175.900 -0.049 0.000 1.107 176 Y CA -0.231 57.816 58.100 -0.089 0.000 1.477 176 Y CB -0.999 37.415 38.460 -0.077 0.000 1.326 176 Y HN -0.155 nan 8.280 nan 0.000 0.499 177 S N 0.796 116.525 115.700 0.049 0.000 2.452 177 S HA 0.302 4.773 4.470 0.001 0.000 0.284 177 S C 0.828 175.466 174.600 0.064 0.000 1.171 177 S CA -0.774 57.456 58.200 0.050 0.000 1.064 177 S CB 0.435 63.662 63.200 0.045 0.000 0.967 177 S HN 0.559 nan 8.310 nan 0.000 0.484 178 R N 3.460 124.000 120.500 0.067 0.000 2.547 178 R HA 0.227 4.568 4.340 0.001 0.000 0.258 178 R C 0.647 176.980 176.300 0.054 0.000 1.115 178 R CA 0.154 56.307 56.100 0.088 0.000 1.152 178 R CB 0.038 30.388 30.300 0.082 0.000 1.221 178 R HN 0.535 nan 8.270 nan 0.000 0.539 179 R N 0.063 120.588 120.500 0.042 0.000 2.566 179 R HA 0.197 4.537 4.340 0.001 0.000 0.388 179 R C -0.314 176.000 176.300 0.023 0.000 0.989 179 R CA -0.236 55.872 56.100 0.014 0.000 1.164 179 R CB 0.693 30.987 30.300 -0.009 0.000 1.459 179 R HN 0.079 nan 8.270 nan 0.000 0.553 180 L N 2.647 123.912 121.223 0.070 0.000 2.415 180 L HA 0.294 4.635 4.340 0.001 0.000 0.269 180 L C -0.267 176.662 176.870 0.099 0.000 1.244 180 L CA 0.491 55.403 54.840 0.121 0.000 1.113 180 L CB -0.289 41.898 42.059 0.213 0.000 1.352 180 L HN 0.067 nan 8.230 nan 0.000 0.433 181 I N 1.577 122.139 120.570 -0.012 0.000 2.608 181 I HA 0.466 4.637 4.170 0.001 0.000 0.295 181 I C -0.548 175.427 176.117 -0.236 0.000 1.049 181 I CA -0.867 60.351 61.300 -0.137 0.000 1.063 181 I CB 2.785 40.712 38.000 -0.123 0.000 1.248 181 I HN -0.065 nan 8.210 nan 0.000 0.424 182 V N 3.918 123.543 119.914 -0.481 0.000 2.443 182 V HA 0.355 4.475 4.120 0.001 0.000 0.293 182 V C -0.222 175.617 176.094 -0.426 0.000 1.021 182 V CA -0.430 61.537 62.300 -0.556 0.000 0.848 182 V CB 1.682 32.861 31.823 -1.073 0.000 0.998 182 V HN 0.785 nan 8.190 nan 0.000 0.424 183 S N 3.281 118.892 115.700 -0.149 0.000 2.593 183 S HA 0.795 5.266 4.470 0.001 0.000 0.297 183 S C 0.656 175.514 174.600 0.430 0.000 1.112 183 S CA 0.292 58.544 58.200 0.086 0.000 1.043 183 S CB 1.952 65.163 63.200 0.018 0.000 1.054 183 S HN 1.002 nan 8.310 nan 0.000 0.516 184 A N 3.454 126.629 122.820 0.591 0.000 2.508 184 A HA 0.289 4.610 4.320 0.001 0.000 0.250 184 A C 0.068 177.992 177.584 0.566 0.000 1.208 184 A CA -0.482 51.962 52.037 0.678 0.000 0.960 184 A CB 0.115 19.570 19.000 0.759 0.000 1.099 184 A HN 0.825 nan 8.150 nan 0.000 0.542 185 W N 2.403 123.938 121.300 0.392 0.000 2.292 185 W HA 0.308 4.968 4.660 0.001 0.000 0.352 185 W C -0.840 175.895 176.519 0.360 0.000 0.962 185 W CA -0.629 56.887 57.345 0.284 0.000 1.496 185 W CB 0.337 29.918 29.460 0.201 0.000 1.381 185 W HN 0.185 nan 8.180 nan 0.000 0.363 186 N N 5.921 124.616 118.700 -0.008 0.000 2.419 186 N HA 0.176 4.917 4.740 0.001 0.000 0.264 186 N C -1.814 173.579 175.510 -0.196 0.000 1.031 186 N CA -1.766 51.295 53.050 0.019 0.000 0.951 186 N CB 1.884 40.149 38.487 -0.369 0.000 1.101 186 N HN 0.118 nan 8.380 nan 0.000 0.488 187 P HA -0.089 nan 4.420 nan 0.000 0.220 187 P C 0.542 177.814 177.300 -0.047 0.000 1.148 187 P CA 1.044 64.152 63.100 0.013 0.000 0.803 187 P CB 0.216 32.006 31.700 0.150 0.000 0.782 188 E N -1.134 119.036 120.200 -0.050 0.000 2.502 188 E HA -0.067 4.283 4.350 0.001 0.000 0.194 188 E C 0.495 177.019 176.600 -0.127 0.000 1.062 188 E CA 0.578 56.939 56.400 -0.066 0.000 0.867 188 E CB -0.369 29.307 29.700 -0.039 0.000 0.888 188 E HN 0.159 nan 8.360 nan 0.000 0.510 189 D N 0.085 120.363 120.400 -0.203 0.000 2.531 189 D HA 0.020 4.660 4.640 0.001 0.000 0.263 189 D C 1.984 178.135 176.300 -0.248 0.000 1.057 189 D CA 0.297 54.159 54.000 -0.230 0.000 0.909 189 D CB 0.105 40.729 40.800 -0.294 0.000 1.236 189 D HN 0.048 nan 8.370 nan 0.000 0.494 190 V N 3.244 122.944 119.914 -0.357 0.000 2.277 190 V HA -0.222 3.899 4.120 0.001 0.000 0.253 190 V C -0.491 175.501 176.094 -0.171 0.000 1.067 190 V CA 2.181 64.249 62.300 -0.387 0.000 1.047 190 V CB -1.879 29.602 31.823 -0.571 0.000 0.649 190 V HN 0.243 nan 8.190 nan 0.000 0.447 191 P HA -0.134 nan 4.420 nan 0.000 0.221 191 P C 1.225 178.505 177.300 -0.033 0.000 1.145 191 P CA 2.201 65.279 63.100 -0.036 0.000 0.795 191 P CB -0.251 31.437 31.700 -0.020 0.000 0.775 192 T N -6.065 108.453 114.554 -0.060 0.000 3.084 192 T HA 0.319 4.669 4.350 0.001 0.000 0.270 192 T C 0.756 175.431 174.700 -0.042 0.000 1.008 192 T CA -0.299 61.777 62.100 -0.040 0.000 0.900 192 T CB -0.285 68.556 68.868 -0.045 0.000 1.084 192 T HN -0.079 nan 8.240 nan 0.000 0.538 193 M N 1.222 120.780 119.600 -0.071 0.000 2.250 193 M HA 0.576 5.056 4.480 0.001 0.000 0.344 193 M C 1.609 177.907 176.300 -0.003 0.000 1.150 193 M CA -0.482 54.776 55.300 -0.070 0.000 1.147 193 M CB 1.325 33.835 32.600 -0.151 0.000 1.498 193 M HN 0.248 nan 8.290 nan 0.000 0.461 194 A N 3.331 126.177 122.820 0.043 0.000 1.929 194 A HA 0.099 4.419 4.320 0.001 0.000 0.216 194 A C 0.801 178.462 177.584 0.128 0.000 1.176 194 A CA 1.016 53.147 52.037 0.158 0.000 0.628 194 A CB 0.272 19.473 19.000 0.335 0.000 0.816 194 A HN 0.650 nan 8.150 nan 0.000 0.444 195 L N 0.690 121.885 121.223 -0.046 0.000 2.514 195 L HA 0.374 4.714 4.340 0.001 0.000 0.257 195 L C -3.107 173.706 176.870 -0.095 0.000 1.101 195 L CA -1.629 53.164 54.840 -0.079 0.000 0.911 195 L CB 1.432 43.308 42.059 -0.306 0.000 1.162 195 L HN 0.014 nan 8.230 nan 0.000 0.477 196 P HA 0.155 nan 4.420 nan 0.000 0.267 196 P C -2.446 174.909 177.300 0.092 0.000 1.200 196 P CA -0.631 62.418 63.100 -0.085 0.000 0.772 196 P CB -0.052 31.615 31.700 -0.055 0.000 0.855 197 P HA -0.095 nan 4.420 nan 0.000 0.261 197 P C 0.356 177.913 177.300 0.429 0.000 1.165 197 P CA 0.481 63.745 63.100 0.273 0.000 0.759 197 P CB 0.145 32.085 31.700 0.400 0.000 0.772 198 C N 1.505 120.978 119.300 0.288 0.000 2.485 198 C HA -0.021 4.440 4.460 0.001 0.000 0.278 198 C C 1.102 176.123 174.990 0.051 0.000 1.356 198 C CA 0.527 59.597 59.018 0.088 0.000 1.747 198 C CB -1.510 26.127 27.740 -0.172 0.000 2.001 198 C HN 0.664 nan 8.230 nan 0.000 0.501 199 H N 0.483 119.858 119.070 0.508 0.000 2.652 199 H HA 0.144 4.701 4.556 0.001 0.000 0.233 199 H C 1.349 176.983 175.328 0.509 0.000 1.762 199 H CA -0.200 56.060 56.048 0.353 0.000 1.285 199 H CB 0.098 29.972 29.762 0.187 0.000 1.668 199 H HN 0.177 nan 8.280 nan 0.000 0.550 200 T N 1.124 115.988 114.554 0.518 0.000 2.649 200 T HA -0.186 4.165 4.350 0.001 0.000 0.268 200 T C 0.520 175.497 174.700 0.462 0.000 1.036 200 T CA 1.761 64.169 62.100 0.514 0.000 1.157 200 T CB -0.146 68.916 68.868 0.323 0.000 0.861 200 T HN 0.454 nan 8.240 nan 0.000 0.445 201 L N -1.965 119.489 121.223 0.385 0.000 2.947 201 L HA 0.634 4.975 4.340 0.001 0.000 0.267 201 L C -1.905 175.119 176.870 0.257 0.000 1.004 201 L CA -1.677 53.318 54.840 0.258 0.000 0.937 201 L CB 1.232 43.342 42.059 0.084 0.000 1.496 201 L HN 0.186 nan 8.230 nan 0.000 0.409 202 Y N -1.080 119.196 120.300 -0.040 0.000 2.588 202 Y HA 0.859 5.409 4.550 0.001 0.000 0.343 202 Y C -0.964 174.796 175.900 -0.234 0.000 1.065 202 Y CA -0.941 57.060 58.100 -0.164 0.000 1.038 202 Y CB 1.559 39.879 38.460 -0.233 0.000 1.297 202 Y HN 0.981 nan 8.280 nan 0.000 0.467 203 Q N 1.768 121.486 119.800 -0.138 0.000 2.347 203 Q HA 0.599 4.939 4.340 0.001 0.000 0.271 203 Q C -2.169 173.724 176.000 -0.178 0.000 1.064 203 Q CA -0.660 55.053 55.803 -0.151 0.000 0.800 203 Q CB 1.805 30.516 28.738 -0.046 0.000 1.304 203 Q HN 0.696 nan 8.270 nan 0.000 0.438 204 F N 2.056 122.072 119.950 0.110 0.000 2.403 204 F HA 0.543 5.070 4.527 0.001 0.000 0.326 204 F C -0.646 175.264 175.800 0.184 0.000 1.081 204 F CA -0.409 57.671 58.000 0.133 0.000 1.041 204 F CB 1.193 40.242 39.000 0.082 0.000 1.234 204 F HN 0.521 nan 8.300 nan 0.000 0.503 205 Y N 0.877 121.318 120.300 0.234 0.000 2.399 205 Y HA 0.637 5.187 4.550 0.001 0.000 0.327 205 Y C -1.940 174.018 175.900 0.096 0.000 1.111 205 Y CA -1.007 57.171 58.100 0.130 0.000 1.047 205 Y CB 1.333 39.849 38.460 0.095 0.000 1.259 205 Y HN 0.347 nan 8.280 nan 0.000 0.434 206 V N 5.870 125.580 119.914 -0.341 0.000 2.555 206 V HA 0.640 4.760 4.120 0.001 0.000 0.302 206 V C -0.894 174.925 176.094 -0.459 0.000 1.038 206 V CA -0.769 61.337 62.300 -0.323 0.000 0.887 206 V CB 1.778 33.378 31.823 -0.373 0.000 0.991 206 V HN 0.779 nan 8.190 nan 0.000 0.434 207 N N 2.087 120.688 118.700 -0.164 0.000 2.846 207 N HA 0.208 4.949 4.740 0.001 0.000 0.248 207 N C -0.935 174.643 175.510 0.113 0.000 1.097 207 N CA -0.272 52.827 53.050 0.083 0.000 1.013 207 N CB 1.807 40.320 38.487 0.044 0.000 1.686 207 N HN 0.700 nan 8.380 nan 0.000 0.520 208 D N 2.295 122.791 120.400 0.160 0.000 2.837 208 D HA -0.147 4.494 4.640 0.001 0.000 0.230 208 D C 0.795 177.132 176.300 0.061 0.000 1.152 208 D CA 1.860 55.922 54.000 0.103 0.000 0.736 208 D CB -1.365 39.489 40.800 0.091 0.000 1.084 208 D HN 1.115 nan 8.370 nan 0.000 0.429 209 G N -0.886 107.932 108.800 0.029 0.000 2.168 209 G HA2 -0.362 3.599 3.960 0.001 0.000 0.257 209 G HA3 -0.362 3.599 3.960 0.001 0.000 0.257 209 G C 0.209 175.108 174.900 -0.003 0.000 0.997 209 G CA 0.821 45.915 45.100 -0.010 0.000 0.708 209 G HN 0.340 nan 8.290 nan 0.000 0.520 210 K N -0.453 119.958 120.400 0.019 0.000 2.221 210 K HA 0.654 4.975 4.320 0.001 0.000 0.258 210 K C -0.422 176.208 176.600 0.050 0.000 0.944 210 K CA -1.098 55.216 56.287 0.044 0.000 0.823 210 K CB 2.234 34.783 32.500 0.082 0.000 1.113 210 K HN 0.289 nan 8.250 nan 0.000 0.431 211 L N 1.404 122.662 121.223 0.059 0.000 2.280 211 L HA 0.364 4.705 4.340 0.001 0.000 0.287 211 L C -0.522 176.454 176.870 0.177 0.000 1.023 211 L CA 0.217 55.116 54.840 0.100 0.000 0.819 211 L CB 1.401 43.491 42.059 0.050 0.000 1.212 211 L HN 0.451 nan 8.230 nan 0.000 0.420 212 S N 4.961 120.818 115.700 0.261 0.000 2.722 212 S HA 0.794 5.265 4.470 0.001 0.000 0.292 212 S C -0.973 173.791 174.600 0.273 0.000 1.135 212 S CA -0.648 57.698 58.200 0.243 0.000 1.003 212 S CB 1.660 64.992 63.200 0.221 0.000 1.067 212 S HN 0.710 nan 8.310 nan 0.000 0.546 213 L N 1.608 122.940 121.223 0.181 0.000 2.482 213 L HA 0.531 4.871 4.340 0.001 0.000 0.263 213 L C -1.488 175.386 176.870 0.005 0.000 0.957 213 L CA -0.394 54.495 54.840 0.081 0.000 0.836 213 L CB 2.061 44.191 42.059 0.118 0.000 1.324 213 L HN 0.729 nan 8.230 nan 0.000 0.406 214 Q N 4.401 124.157 119.800 -0.073 0.000 2.337 214 Q HA 0.563 4.904 4.340 0.001 0.000 0.270 214 Q C -2.133 173.809 176.000 -0.098 0.000 1.043 214 Q CA -0.603 55.117 55.803 -0.139 0.000 0.794 214 Q CB 2.318 30.988 28.738 -0.112 0.000 1.281 214 Q HN 0.728 nan 8.270 nan 0.000 0.446 215 L N 4.979 126.099 121.223 -0.172 0.000 2.322 215 L HA 0.501 4.842 4.340 0.001 0.000 0.281 215 L C -1.794 175.035 176.870 -0.068 0.000 1.014 215 L CA -0.913 53.837 54.840 -0.149 0.000 0.815 215 L CB 1.250 43.084 42.059 -0.376 0.000 1.247 215 L HN 0.886 nan 8.230 nan 0.000 0.421 216 Y N 4.527 124.783 120.300 -0.074 0.000 2.369 216 Y HA 0.284 4.835 4.550 0.001 0.000 0.337 216 Y C -0.186 175.722 175.900 0.013 0.000 0.961 216 Y CA -0.304 57.765 58.100 -0.052 0.000 1.186 216 Y CB 1.059 39.496 38.460 -0.038 0.000 1.139 216 Y HN 0.613 nan 8.280 nan 0.000 0.494 217 Q N 6.807 126.424 119.800 -0.305 0.000 2.431 217 Q HA 0.249 4.590 4.340 0.001 0.000 0.249 217 Q C 0.888 176.801 176.000 -0.144 0.000 1.025 217 Q CA -0.624 55.137 55.803 -0.069 0.000 0.835 217 Q CB 0.688 29.460 28.738 0.058 0.000 1.207 217 Q HN 0.950 nan 8.270 nan 0.000 0.490 218 R N 1.228 121.760 120.500 0.053 0.000 2.139 218 R HA -0.045 4.296 4.340 0.001 0.000 0.243 218 R C 0.421 176.824 176.300 0.173 0.000 1.145 218 R CA 1.042 57.226 56.100 0.141 0.000 0.976 218 R CB -0.014 30.391 30.300 0.175 0.000 0.866 218 R HN 0.310 nan 8.270 nan 0.000 0.449 219 S N -0.741 115.077 115.700 0.197 0.000 2.540 219 S HA 0.703 5.173 4.470 0.001 0.000 0.275 219 S C -1.729 173.028 174.600 0.261 0.000 1.123 219 S CA -0.338 58.022 58.200 0.266 0.000 0.907 219 S CB 2.067 65.438 63.200 0.284 0.000 1.081 219 S HN 0.465 nan 8.310 nan 0.000 0.476 220 A N 2.707 125.647 122.820 0.200 0.000 2.486 220 A HA 0.634 4.954 4.320 0.001 0.000 0.300 220 A C -1.530 175.776 177.584 -0.463 0.000 1.048 220 A CA -0.597 51.472 52.037 0.054 0.000 0.696 220 A CB 1.603 20.756 19.000 0.255 0.000 1.278 220 A HN 0.706 nan 8.150 nan 0.000 0.405 221 D N 3.344 123.640 120.400 -0.172 0.000 2.467 221 D HA 0.242 4.883 4.640 0.001 0.000 0.220 221 D C 1.071 177.405 176.300 0.056 0.000 1.103 221 D CA -0.500 53.442 54.000 -0.096 0.000 0.886 221 D CB 0.369 41.304 40.800 0.224 0.000 1.025 221 D HN 0.294 nan 8.370 nan 0.000 0.514 222 I N 3.410 123.978 120.570 -0.003 0.000 2.113 222 I HA -0.279 3.892 4.170 0.001 0.000 0.242 222 I C 2.021 178.325 176.117 0.311 0.000 1.064 222 I CA 1.168 62.527 61.300 0.098 0.000 1.320 222 I CB -1.171 36.813 38.000 -0.026 0.000 1.028 222 I HN 0.402 nan 8.210 nan 0.000 0.406 223 F N 1.116 121.158 119.950 0.154 0.000 2.084 223 F HA -0.117 4.410 4.527 0.001 0.000 0.296 223 F C 2.374 178.230 175.800 0.093 0.000 1.111 223 F CA 1.643 59.721 58.000 0.130 0.000 1.224 223 F CB -0.217 38.761 39.000 -0.037 0.000 0.991 223 F HN -0.123 nan 8.300 nan 0.000 0.471 224 L N -1.234 119.977 121.223 -0.020 0.000 2.298 224 L HA 0.163 4.504 4.340 0.001 0.000 0.209 224 L C 2.450 179.355 176.870 0.058 0.000 1.084 224 L CA 0.807 55.602 54.840 -0.076 0.000 0.816 224 L CB -1.107 40.953 42.059 0.002 0.000 0.967 224 L HN 0.291 nan 8.230 nan 0.000 0.460 225 G N -0.158 108.727 108.800 0.142 0.000 2.572 225 G HA2 -0.106 3.854 3.960 0.001 0.000 0.214 225 G HA3 -0.106 3.854 3.960 0.001 0.000 0.214 225 G C 1.496 176.584 174.900 0.312 0.000 1.246 225 G CA 0.516 45.741 45.100 0.207 0.000 0.835 225 G HN 0.015 nan 8.290 nan 0.000 0.551 226 V N 2.541 122.660 119.914 0.341 0.000 2.357 226 V HA -0.193 3.927 4.120 0.001 0.000 0.257 226 V C 0.288 176.562 176.094 0.300 0.000 1.082 226 V CA 2.574 65.139 62.300 0.442 0.000 1.078 226 V CB -1.281 30.856 31.823 0.523 0.000 0.663 226 V HN 0.303 nan 8.190 nan 0.000 0.455 227 P HA -0.139 nan 4.420 nan 0.000 0.215 227 P C 1.585 178.866 177.300 -0.032 0.000 1.153 227 P CA 1.542 64.556 63.100 -0.143 0.000 0.853 227 P CB -0.109 31.452 31.700 -0.232 0.000 0.788 228 F N -0.119 119.830 119.950 -0.001 0.000 2.084 228 F HA -0.142 4.386 4.527 0.001 0.000 0.296 228 F C 2.542 178.374 175.800 0.052 0.000 1.111 228 F CA 1.571 59.594 58.000 0.039 0.000 1.224 228 F CB -1.312 37.741 39.000 0.089 0.000 0.991 228 F HN -0.168 nan 8.300 nan 0.000 0.471 229 S N 0.740 116.654 115.700 0.357 0.000 2.381 229 S HA -0.259 4.211 4.470 0.001 0.000 0.230 229 S C 2.128 176.744 174.600 0.027 0.000 1.052 229 S CA 1.829 60.184 58.200 0.257 0.000 1.068 229 S CB -0.760 62.703 63.200 0.439 0.000 0.918 229 S HN 0.273 nan 8.310 nan 0.000 0.448 230 I N 1.597 122.154 120.570 -0.021 0.000 2.099 230 I HA -0.257 3.914 4.170 0.001 0.000 0.239 230 I C 2.744 178.515 176.117 -0.575 0.000 1.066 230 I CA 1.378 62.466 61.300 -0.353 0.000 1.324 230 I CB -0.590 37.225 38.000 -0.308 0.000 1.037 230 I HN 0.302 nan 8.210 nan 0.000 0.401 231 A N -0.454 122.143 122.820 -0.372 0.000 1.972 231 A HA -0.217 4.103 4.320 0.001 0.000 0.219 231 A C 2.466 180.026 177.584 -0.040 0.000 1.169 231 A CA 2.127 53.999 52.037 -0.275 0.000 0.635 231 A CB -0.694 18.282 19.000 -0.040 0.000 0.810 231 A HN 0.431 nan 8.150 nan 0.000 0.446 232 S N -1.562 114.088 115.700 -0.083 0.000 2.345 232 S HA -0.150 4.321 4.470 0.001 0.000 0.220 232 S C 1.865 176.268 174.600 -0.328 0.000 1.031 232 S CA 1.476 59.604 58.200 -0.120 0.000 0.996 232 S CB -0.506 62.644 63.200 -0.083 0.000 0.882 232 S HN 0.613 nan 8.310 nan 0.000 0.445 233 Y N 1.437 121.476 120.300 -0.434 0.000 2.439 233 Y HA 0.223 4.773 4.550 0.001 0.000 0.292 233 Y C 2.514 178.056 175.900 -0.597 0.000 1.130 233 Y CA 0.586 58.347 58.100 -0.565 0.000 1.254 233 Y CB -0.457 37.599 38.460 -0.674 0.000 1.000 233 Y HN 0.385 nan 8.280 nan 0.000 0.554 234 A N -0.388 122.082 122.820 -0.584 0.000 1.930 234 A HA -0.071 4.249 4.320 0.001 0.000 0.215 234 A C 2.192 179.917 177.584 0.235 0.000 1.176 234 A CA 0.824 52.688 52.037 -0.289 0.000 0.632 234 A CB -0.727 17.934 19.000 -0.565 0.000 0.819 234 A HN 0.462 nan 8.150 nan 0.000 0.445 235 L N -0.822 120.570 121.223 0.281 0.000 2.027 235 L HA -0.135 4.206 4.340 0.001 0.000 0.206 235 L C 2.525 179.477 176.870 0.137 0.000 1.074 235 L CA 1.609 56.634 54.840 0.309 0.000 0.745 235 L CB -0.332 41.852 42.059 0.208 0.000 0.898 235 L HN 0.486 nan 8.230 nan 0.000 0.433 236 L N -0.211 121.014 121.223 0.004 0.000 1.990 236 L HA -0.256 4.084 4.340 0.001 0.000 0.213 236 L C 2.396 179.317 176.870 0.085 0.000 1.072 236 L CA 2.446 57.274 54.840 -0.019 0.000 0.755 236 L CB -0.900 41.045 42.059 -0.190 0.000 0.889 236 L HN 0.198 nan 8.230 nan 0.000 0.432 237 T N -1.594 113.035 114.554 0.125 0.000 2.699 237 T HA -0.264 4.087 4.350 0.001 0.000 0.268 237 T C 1.730 176.493 174.700 0.105 0.000 1.036 237 T CA 2.014 64.222 62.100 0.180 0.000 1.147 237 T CB -0.582 68.382 68.868 0.160 0.000 0.862 237 T HN 0.536 nan 8.240 nan 0.000 0.446 238 H N 0.369 119.500 119.070 0.102 0.000 2.353 238 H HA 0.115 4.672 4.556 0.001 0.000 0.300 238 H C 2.199 177.543 175.328 0.027 0.000 1.090 238 H CA 1.143 57.240 56.048 0.082 0.000 1.327 238 H CB -0.285 29.530 29.762 0.088 0.000 1.383 238 H HN 0.196 nan 8.280 nan 0.000 0.508 239 L N -0.585 120.690 121.223 0.087 0.000 2.005 239 L HA -0.171 4.170 4.340 0.001 0.000 0.207 239 L C 2.320 179.140 176.870 -0.084 0.000 1.072 239 L CA 0.923 55.713 54.840 -0.082 0.000 0.744 239 L CB -0.463 41.475 42.059 -0.201 0.000 0.895 239 L HN 0.172 nan 8.230 nan 0.000 0.433 240 V N 0.261 120.130 119.914 -0.076 0.000 2.380 240 V HA -0.334 3.786 4.120 0.001 0.000 0.251 240 V C 2.726 178.745 176.094 -0.125 0.000 1.063 240 V CA 1.878 64.087 62.300 -0.152 0.000 1.055 240 V CB -0.997 30.706 31.823 -0.201 0.000 0.657 240 V HN 0.502 nan 8.190 nan 0.000 0.455 241 A N -0.351 122.445 122.820 -0.041 0.000 1.855 241 A HA -0.284 4.037 4.320 0.001 0.000 0.215 241 A C 2.110 179.711 177.584 0.028 0.000 1.191 241 A CA 2.067 54.090 52.037 -0.023 0.000 0.613 241 A CB -0.943 18.056 19.000 -0.001 0.000 0.829 241 A HN 0.714 nan 8.150 nan 0.000 0.442 242 H N -0.134 118.927 119.070 -0.016 0.000 2.431 242 H HA -0.202 4.354 4.556 0.001 0.000 0.297 242 H C 1.928 177.305 175.328 0.082 0.000 1.115 242 H CA 2.247 58.317 56.048 0.037 0.000 1.277 242 H CB -0.034 29.736 29.762 0.014 0.000 1.372 242 H HN 0.690 nan 8.280 nan 0.000 0.516 243 E N -0.784 119.414 120.200 -0.004 0.000 2.042 243 E HA -0.079 4.271 4.350 0.001 0.000 0.189 243 E C 1.429 177.959 176.600 -0.118 0.000 0.974 243 E CA 1.047 57.405 56.400 -0.069 0.000 0.806 243 E CB -0.172 29.438 29.700 -0.150 0.000 0.769 243 E HN 0.522 nan 8.360 nan 0.000 0.451 244 C N 1.338 120.557 119.300 -0.135 0.000 2.514 244 C HA 0.236 4.697 4.460 0.001 0.000 0.289 244 C C 1.611 176.526 174.990 -0.125 0.000 1.458 244 C CA 0.448 59.377 59.018 -0.148 0.000 1.669 244 C CB -1.657 25.977 27.740 -0.176 0.000 1.613 244 C HN 0.777 nan 8.230 nan 0.000 0.594 245 G N 0.674 109.409 108.800 -0.108 0.000 2.200 245 G HA2 -0.296 3.664 3.960 0.001 0.000 0.268 245 G HA3 -0.296 3.664 3.960 0.001 0.000 0.268 245 G C 0.220 175.086 174.900 -0.057 0.000 0.986 245 G CA 0.501 45.547 45.100 -0.089 0.000 0.677 245 G HN 0.593 nan 8.290 nan 0.000 0.532 246 L N -0.839 120.349 121.223 -0.058 0.000 2.479 246 L HA 0.667 5.007 4.340 0.001 0.000 0.249 246 L C 0.869 177.735 176.870 -0.007 0.000 1.178 246 L CA -0.742 54.071 54.840 -0.044 0.000 0.811 246 L CB 0.462 42.481 42.059 -0.067 0.000 1.187 246 L HN 0.131 nan 8.230 nan 0.000 0.480 247 E N -0.626 119.574 120.200 0.000 0.000 2.227 247 E HA 0.349 4.699 4.350 0.001 0.000 0.268 247 E C -1.157 175.446 176.600 0.005 0.000 0.990 247 E CA -0.525 55.886 56.400 0.019 0.000 0.856 247 E CB 1.990 31.706 29.700 0.028 0.000 1.159 247 E HN 0.194 nan 8.360 nan 0.000 0.401 248 V N 2.612 122.517 119.914 -0.015 0.000 2.546 248 V HA 0.598 4.718 4.120 0.001 0.000 0.284 248 V C 0.554 176.644 176.094 -0.006 0.000 1.050 248 V CA 0.817 63.069 62.300 -0.081 0.000 0.981 248 V CB 1.071 32.702 31.823 -0.321 0.000 0.990 248 V HN 0.766 nan 8.190 nan 0.000 0.474 249 G N 4.939 113.757 108.800 0.030 0.000 3.157 249 G HA2 0.404 4.365 3.960 0.001 0.000 0.206 249 G HA3 0.404 4.365 3.960 0.001 0.000 0.206 249 G C -0.167 174.793 174.900 0.100 0.000 1.903 249 G CA -0.221 44.927 45.100 0.079 0.000 0.771 249 G HN 0.644 nan 8.290 nan 0.000 0.750 250 E N -1.036 119.239 120.200 0.126 0.000 2.299 250 E HA 0.526 4.877 4.350 0.001 0.000 0.260 250 E C -1.856 174.876 176.600 0.220 0.000 0.944 250 E CA -0.744 55.748 56.400 0.153 0.000 0.815 250 E CB 2.754 32.508 29.700 0.089 0.000 1.252 250 E HN 0.175 nan 8.360 nan 0.000 0.418 251 F N 1.952 121.982 119.950 0.132 0.000 2.434 251 F HA 0.453 4.981 4.527 0.001 0.000 0.355 251 F C -1.420 174.493 175.800 0.188 0.000 1.115 251 F CA -0.768 57.306 58.000 0.123 0.000 1.010 251 F CB 0.356 39.413 39.000 0.094 0.000 1.234 251 F HN 0.284 nan 8.300 nan 0.000 0.439 252 I N 5.816 126.060 120.570 -0.543 0.000 2.385 252 I HA 0.283 4.454 4.170 0.001 0.000 0.294 252 I C -0.593 175.040 176.117 -0.806 0.000 0.988 252 I CA -0.453 60.555 61.300 -0.486 0.000 1.265 252 I CB 1.349 39.190 38.000 -0.264 0.000 1.388 252 I HN 0.614 nan 8.210 nan 0.000 0.480 253 H N 4.162 122.833 119.070 -0.666 0.000 2.646 253 H HA 0.438 4.994 4.556 0.001 0.000 0.328 253 H C -1.086 173.944 175.328 -0.496 0.000 0.998 253 H CA -0.587 55.083 56.048 -0.630 0.000 1.225 253 H CB 1.153 30.713 29.762 -0.336 0.000 1.457 253 H HN 0.548 nan 8.280 nan 0.000 0.505 254 T N 5.226 119.564 114.554 -0.361 0.000 2.855 254 T HA 0.330 4.680 4.350 0.001 0.000 0.281 254 T C -0.860 173.436 174.700 -0.674 0.000 1.007 254 T CA -0.407 61.474 62.100 -0.364 0.000 1.009 254 T CB 0.724 69.481 68.868 -0.183 0.000 0.983 254 T HN 0.262 nan 8.240 nan 0.000 0.455 255 F N 0.108 119.873 119.950 -0.309 0.000 2.561 255 F HA 0.650 5.178 4.527 0.001 0.000 0.321 255 F C 1.113 176.659 175.800 -0.422 0.000 1.065 255 F CA -0.778 57.014 58.000 -0.346 0.000 0.934 255 F CB 1.726 40.612 39.000 -0.190 0.000 1.215 255 F HN 0.704 nan 8.300 nan 0.000 0.471 256 G N -0.304 108.421 108.800 -0.124 0.000 2.593 256 G HA2 0.003 3.964 3.960 0.001 0.000 0.212 256 G HA3 0.003 3.964 3.960 0.001 0.000 0.212 256 G C -0.643 174.437 174.900 0.300 0.000 1.934 256 G CA 0.057 45.179 45.100 0.037 0.000 0.861 256 G HN 0.516 nan 8.290 nan 0.000 0.629 257 D N 1.634 122.265 120.400 0.385 0.000 2.411 257 D HA 0.491 5.132 4.640 0.001 0.000 0.225 257 D C -0.251 176.201 176.300 0.253 0.000 1.156 257 D CA -0.313 53.897 54.000 0.349 0.000 0.874 257 D CB 0.900 41.847 40.800 0.246 0.000 1.034 257 D HN 0.259 nan 8.370 nan 0.000 0.502 258 A N 5.472 128.349 122.820 0.094 0.000 2.252 258 A HA 0.456 4.776 4.320 0.001 0.000 0.309 258 A C -0.211 177.334 177.584 -0.065 0.000 1.285 258 A CA -0.572 51.378 52.037 -0.145 0.000 0.900 258 A CB 0.366 19.058 19.000 -0.514 0.000 1.157 258 A HN 0.735 nan 8.150 nan 0.000 0.536 259 H N 1.145 120.141 119.070 -0.124 0.000 2.865 259 H HA 0.728 5.285 4.556 0.001 0.000 0.372 259 H C -2.213 173.053 175.328 -0.102 0.000 1.173 259 H CA -1.274 54.683 56.048 -0.151 0.000 1.147 259 H CB 1.435 31.049 29.762 -0.248 0.000 1.805 259 H HN 0.448 nan 8.280 nan 0.000 0.553 260 L N 2.630 123.872 121.223 0.032 0.000 2.325 260 L HA 0.305 4.646 4.340 0.001 0.000 0.281 260 L C -1.283 175.638 176.870 0.085 0.000 1.004 260 L CA -0.654 54.255 54.840 0.114 0.000 0.823 260 L CB 0.694 42.829 42.059 0.126 0.000 1.236 260 L HN 0.545 nan 8.230 nan 0.000 0.415 261 Y N 4.031 124.463 120.300 0.221 0.000 2.442 261 Y HA 0.050 4.600 4.550 0.001 0.000 0.330 261 Y C 1.535 177.413 175.900 -0.037 0.000 1.129 261 Y CA 0.227 58.347 58.100 0.033 0.000 1.365 261 Y CB 0.973 39.370 38.460 -0.104 0.000 1.233 261 Y HN 0.453 nan 8.280 nan 0.000 0.529 262 V N 2.121 122.076 119.914 0.069 0.000 2.546 262 V HA -0.356 3.765 4.120 0.001 0.000 0.254 262 V C 1.556 177.686 176.094 0.061 0.000 1.076 262 V CA 2.096 64.457 62.300 0.101 0.000 1.087 262 V CB -0.579 31.310 31.823 0.111 0.000 0.674 262 V HN 0.864 nan 8.190 nan 0.000 0.470 263 N N -0.647 118.020 118.700 -0.055 0.000 2.362 263 N HA -0.059 4.682 4.740 0.001 0.000 0.204 263 N C 0.792 176.226 175.510 -0.126 0.000 1.166 263 N CA 0.512 53.495 53.050 -0.111 0.000 0.831 263 N CB -0.613 37.782 38.487 -0.153 0.000 1.008 263 N HN 0.689 nan 8.380 nan 0.000 0.472 264 H N -0.858 118.225 119.070 0.023 0.000 2.923 264 H HA 0.339 4.896 4.556 0.001 0.000 0.268 264 H C 1.382 176.610 175.328 -0.168 0.000 1.148 264 H CA -0.388 55.578 56.048 -0.137 0.000 1.146 264 H CB 0.817 30.521 29.762 -0.096 0.000 1.607 264 H HN -0.014 nan 8.280 nan 0.000 0.566 265 L N 0.474 121.728 121.223 0.052 0.000 1.994 265 L HA -0.193 4.148 4.340 0.001 0.000 0.208 265 L C 1.706 178.558 176.870 -0.029 0.000 1.071 265 L CA 1.351 56.208 54.840 0.027 0.000 0.745 265 L CB -0.155 41.946 42.059 0.069 0.000 0.892 265 L HN 0.316 nan 8.230 nan 0.000 0.431 266 D N -0.451 119.932 120.400 -0.029 0.000 2.117 266 D HA -0.195 4.445 4.640 0.001 0.000 0.197 266 D C 2.290 178.545 176.300 -0.076 0.000 0.987 266 D CA 1.088 55.066 54.000 -0.037 0.000 0.829 266 D CB -0.185 40.604 40.800 -0.018 0.000 0.961 266 D HN 0.270 nan 8.370 nan 0.000 0.460 267 Q N 0.124 119.829 119.800 -0.158 0.000 2.030 267 Q HA -0.107 4.233 4.340 0.001 0.000 0.204 267 Q C 2.198 178.045 176.000 -0.255 0.000 0.986 267 Q CA 0.755 56.390 55.803 -0.281 0.000 0.843 267 Q CB -0.338 27.999 28.738 -0.669 0.000 0.904 267 Q HN 0.230 nan 8.270 nan 0.000 0.420 268 I N 0.571 120.956 120.570 -0.309 0.000 2.286 268 I HA -0.255 3.915 4.170 0.001 0.000 0.248 268 I C 1.548 177.659 176.117 -0.010 0.000 1.115 268 I CA 1.563 62.824 61.300 -0.065 0.000 1.392 268 I CB -0.082 37.913 38.000 -0.010 0.000 1.065 268 I HN 0.070 nan 8.210 nan 0.000 0.418 269 K N 0.025 120.403 120.400 -0.038 0.000 2.097 269 K HA -0.257 4.064 4.320 0.001 0.000 0.206 269 K C 2.003 178.595 176.600 -0.014 0.000 1.049 269 K CA 1.730 58.002 56.287 -0.024 0.000 0.933 269 K CB -0.191 32.293 32.500 -0.027 0.000 0.717 269 K HN 0.434 nan 8.250 nan 0.000 0.442 270 E N 1.213 121.406 120.200 -0.012 0.000 2.072 270 E HA -0.245 4.105 4.350 0.001 0.000 0.191 270 E C 1.994 178.593 176.600 -0.002 0.000 0.985 270 E CA 1.519 57.918 56.400 -0.002 0.000 0.801 270 E CB -0.178 29.527 29.700 0.009 0.000 0.750 270 E HN 0.258 nan 8.360 nan 0.000 0.452 271 Q N -0.040 119.781 119.800 0.036 0.000 2.124 271 Q HA -0.109 4.231 4.340 0.001 0.000 0.202 271 Q C 2.179 178.175 176.000 -0.005 0.000 0.977 271 Q CA 1.573 57.400 55.803 0.040 0.000 0.850 271 Q CB -0.134 28.714 28.738 0.184 0.000 0.901 271 Q HN 0.443 nan 8.270 nan 0.000 0.429 272 L N 0.639 121.868 121.223 0.011 0.000 2.456 272 L HA -0.103 4.237 4.340 0.001 0.000 0.224 272 L C 2.271 179.125 176.870 -0.027 0.000 1.148 272 L CA 0.962 55.798 54.840 -0.006 0.000 0.825 272 L CB -0.281 41.771 42.059 -0.011 0.000 0.937 272 L HN 0.269 nan 8.230 nan 0.000 0.450 273 S N -1.070 114.607 115.700 -0.038 0.000 2.603 273 S HA 0.056 4.526 4.470 0.001 0.000 0.220 273 S C 0.924 175.485 174.600 -0.064 0.000 0.967 273 S CA -0.377 57.801 58.200 -0.035 0.000 0.920 273 S CB 0.011 63.199 63.200 -0.020 0.000 0.773 273 S HN 0.300 nan 8.310 nan 0.000 0.529 274 R N 1.329 121.741 120.500 -0.146 0.000 2.500 274 R HA 0.499 4.839 4.340 0.001 0.000 0.277 274 R C -0.649 175.579 176.300 -0.119 0.000 1.026 274 R CA -0.153 55.777 56.100 -0.284 0.000 1.058 274 R CB 0.856 30.659 30.300 -0.828 0.000 1.078 274 R HN 0.114 nan 8.270 nan 0.000 0.509 275 T N 3.678 118.243 114.554 0.019 0.000 2.770 275 T HA 0.267 4.617 4.350 0.001 0.000 0.297 275 T C -2.285 172.534 174.700 0.197 0.000 0.997 275 T CA -1.715 60.452 62.100 0.112 0.000 0.949 275 T CB 1.235 70.186 68.868 0.138 0.000 0.941 275 T HN 0.313 nan 8.240 nan 0.000 0.457 276 P HA 0.085 nan 4.420 nan 0.000 0.268 276 P C 0.159 177.561 177.300 0.171 0.000 1.189 276 P CA -0.008 63.192 63.100 0.167 0.000 0.771 276 P CB 0.652 32.428 31.700 0.127 0.000 0.822 277 R N 2.195 122.792 120.500 0.163 0.000 2.923 277 R HA 0.526 4.866 4.340 0.001 0.000 0.252 277 R C -2.410 173.946 176.300 0.093 0.000 1.130 277 R CA -2.105 54.058 56.100 0.106 0.000 1.043 277 R CB 0.022 30.362 30.300 0.067 0.000 1.205 277 R HN 0.271 nan 8.270 nan 0.000 0.495 278 P HA 0.027 nan 4.420 nan 0.000 0.267 278 P C -0.826 176.526 177.300 0.088 0.000 1.209 278 P CA 0.249 63.391 63.100 0.070 0.000 0.763 278 P CB 0.658 32.387 31.700 0.049 0.000 0.816 279 A N 6.692 129.572 122.820 0.099 0.000 2.448 279 A HA 0.344 4.665 4.320 0.001 0.000 0.239 279 A C -1.804 175.840 177.584 0.100 0.000 1.080 279 A CA -0.702 51.403 52.037 0.113 0.000 0.779 279 A CB -0.993 18.069 19.000 0.103 0.000 1.026 279 A HN 0.423 nan 8.150 nan 0.000 0.499 280 P HA 0.337 nan 4.420 nan 0.000 0.278 280 P C -0.637 176.663 177.300 -0.001 0.000 1.266 280 P CA -0.157 62.965 63.100 0.036 0.000 0.807 280 P CB 0.870 32.544 31.700 -0.044 0.000 1.094 281 T N 1.277 115.794 114.554 -0.061 0.000 2.797 281 T HA 0.384 4.734 4.350 0.001 0.000 0.279 281 T C -0.156 174.420 174.700 -0.206 0.000 0.991 281 T CA -0.343 61.711 62.100 -0.078 0.000 0.979 281 T CB 0.649 69.496 68.868 -0.035 0.000 0.943 281 T HN 0.212 nan 8.240 nan 0.000 0.444 282 L N 3.418 124.471 121.223 -0.284 0.000 2.312 282 L HA 0.514 4.854 4.340 0.001 0.000 0.281 282 L C -0.111 176.622 176.870 -0.227 0.000 1.070 282 L CA -0.007 54.580 54.840 -0.422 0.000 0.805 282 L CB 1.199 42.820 42.059 -0.731 0.000 1.174 282 L HN 0.645 nan 8.230 nan 0.000 0.434 283 Q N 4.364 124.056 119.800 -0.179 0.000 2.337 283 Q HA 0.494 4.835 4.340 0.001 0.000 0.264 283 Q C -1.689 174.249 176.000 -0.104 0.000 1.007 283 Q CA -0.427 55.314 55.803 -0.103 0.000 0.727 283 Q CB 1.165 29.858 28.738 -0.075 0.000 1.256 283 Q HN 0.681 nan 8.270 nan 0.000 0.467 284 L N 2.072 123.228 121.223 -0.111 0.000 2.399 284 L HA 0.427 4.767 4.340 0.001 0.000 0.265 284 L C 0.479 177.246 176.870 -0.173 0.000 1.089 284 L CA -0.965 53.775 54.840 -0.167 0.000 0.802 284 L CB 0.744 42.584 42.059 -0.365 0.000 1.180 284 L HN 0.591 nan 8.230 nan 0.000 0.454 285 N N 1.943 120.509 118.700 -0.224 0.000 2.431 285 N HA 0.077 4.818 4.740 0.001 0.000 0.265 285 N C -1.967 173.520 175.510 -0.037 0.000 1.184 285 N CA -1.419 51.521 53.050 -0.184 0.000 0.943 285 N CB 1.493 39.774 38.487 -0.344 0.000 1.080 285 N HN 0.270 nan 8.380 nan 0.000 0.477 286 P HA -0.031 nan 4.420 nan 0.000 0.215 286 P C 0.340 177.615 177.300 -0.043 0.000 1.157 286 P CA 1.132 64.295 63.100 0.105 0.000 0.863 286 P CB 0.389 32.143 31.700 0.089 0.000 0.787 287 D N -0.715 119.682 120.400 -0.005 0.000 2.144 287 D HA -0.108 4.532 4.640 0.001 0.000 0.199 287 D C 0.944 177.265 176.300 0.034 0.000 0.984 287 D CA 1.288 55.311 54.000 0.037 0.000 0.834 287 D CB -0.541 40.271 40.800 0.019 0.000 0.955 287 D HN 0.125 nan 8.370 nan 0.000 0.465 288 K N -0.046 120.323 120.400 -0.051 0.000 2.249 288 K HA 0.126 4.446 4.320 0.001 0.000 0.280 288 K C 0.273 176.923 176.600 0.083 0.000 1.033 288 K CA 0.093 56.389 56.287 0.014 0.000 0.946 288 K CB 0.524 32.906 32.500 -0.195 0.000 1.005 288 K HN 0.062 nan 8.250 nan 0.000 0.469 289 H N 1.017 120.274 119.070 0.313 0.000 3.436 289 H HA 0.069 4.626 4.556 0.001 0.000 0.244 289 H C -0.432 174.999 175.328 0.172 0.000 1.009 289 H CA -0.123 56.063 56.048 0.231 0.000 1.129 289 H CB 0.768 30.521 29.762 -0.014 0.000 1.473 289 H HN 0.629 nan 8.280 nan 0.000 0.510 290 D N 2.595 123.161 120.400 0.277 0.000 2.383 290 D HA 0.038 4.678 4.640 0.001 0.000 0.245 290 D C 1.816 178.178 176.300 0.102 0.000 1.263 290 D CA -0.143 53.926 54.000 0.116 0.000 0.936 290 D CB 0.225 41.110 40.800 0.143 0.000 1.053 290 D HN 0.394 nan 8.370 nan 0.000 0.507 291 I N -0.372 120.039 120.570 -0.266 0.000 2.657 291 I HA -0.183 3.987 4.170 0.001 0.000 0.261 291 I C 0.933 177.004 176.117 -0.076 0.000 1.212 291 I CA 1.003 61.981 61.300 -0.537 0.000 1.453 291 I CB -0.246 37.365 38.000 -0.648 0.000 1.092 291 I HN 0.132 nan 8.210 nan 0.000 0.452 292 F N 1.567 121.566 119.950 0.081 0.000 2.661 292 F HA 0.042 4.570 4.527 0.001 0.000 0.298 292 F C 1.226 177.120 175.800 0.156 0.000 1.137 292 F CA 0.401 58.488 58.000 0.145 0.000 1.454 292 F CB -0.570 38.485 39.000 0.092 0.000 1.103 292 F HN 0.199 nan 8.300 nan 0.000 0.577 293 D N -1.320 119.287 120.400 0.345 0.000 2.538 293 D HA 0.063 4.704 4.640 0.001 0.000 0.231 293 D C 0.161 176.670 176.300 0.347 0.000 1.229 293 D CA 0.005 54.148 54.000 0.238 0.000 0.828 293 D CB 0.012 40.912 40.800 0.166 0.000 1.035 293 D HN -0.063 nan 8.370 nan 0.000 0.495 294 F N 1.370 121.426 119.950 0.177 0.000 2.403 294 F HA 0.331 4.858 4.527 0.001 0.000 0.320 294 F C 0.896 176.801 175.800 0.176 0.000 1.176 294 F CA -0.527 57.550 58.000 0.128 0.000 1.206 294 F CB 0.851 39.902 39.000 0.085 0.000 1.235 294 F HN -0.217 nan 8.300 nan 0.000 0.565 295 D N -0.078 120.433 120.400 0.185 0.000 2.570 295 D HA 0.274 4.914 4.640 0.001 0.000 0.244 295 D C 0.826 177.161 176.300 0.057 0.000 1.178 295 D CA -0.458 53.636 54.000 0.157 0.000 0.881 295 D CB 1.202 42.076 40.800 0.124 0.000 1.453 295 D HN 0.216 nan 8.370 nan 0.000 0.447 296 M N 1.322 120.944 119.600 0.036 0.000 2.128 296 M HA -0.233 4.248 4.480 0.001 0.000 0.253 296 M C 1.731 178.010 176.300 -0.035 0.000 1.079 296 M CA 1.919 57.205 55.300 -0.022 0.000 1.082 296 M CB -1.620 30.974 32.600 -0.010 0.000 1.335 296 M HN 0.634 nan 8.290 nan 0.000 0.401 297 K N -0.360 120.019 120.400 -0.035 0.000 2.281 297 K HA -0.152 4.169 4.320 0.001 0.000 0.203 297 K C 0.718 177.247 176.600 -0.118 0.000 1.046 297 K CA 1.560 57.809 56.287 -0.063 0.000 0.938 297 K CB -0.396 32.070 32.500 -0.056 0.000 0.737 297 K HN 0.377 nan 8.250 nan 0.000 0.458 298 D N 0.856 121.145 120.400 -0.184 0.000 2.340 298 D HA 0.112 4.753 4.640 0.001 0.000 0.220 298 D C 0.251 176.450 176.300 -0.168 0.000 1.039 298 D CA 0.412 54.221 54.000 -0.318 0.000 0.866 298 D CB 0.245 40.542 40.800 -0.837 0.000 0.913 298 D HN 0.302 nan 8.370 nan 0.000 0.523 299 I N 0.992 121.522 120.570 -0.067 0.000 2.420 299 I HA 0.212 4.383 4.170 0.001 0.000 0.282 299 I C -0.112 175.993 176.117 -0.021 0.000 1.019 299 I CA -0.659 60.627 61.300 -0.023 0.000 1.130 299 I CB 1.502 39.499 38.000 -0.005 0.000 1.262 299 I HN -0.476 nan 8.210 nan 0.000 0.454 300 K N 5.259 125.630 120.400 -0.049 0.000 2.235 300 K HA 0.551 4.872 4.320 0.001 0.000 0.266 300 K C -1.082 175.458 176.600 -0.100 0.000 0.980 300 K CA -0.626 55.633 56.287 -0.048 0.000 0.849 300 K CB 1.503 33.967 32.500 -0.060 0.000 1.098 300 K HN 0.363 nan 8.250 nan 0.000 0.445 301 L N 5.349 126.513 121.223 -0.098 0.000 2.289 301 L HA 0.494 4.834 4.340 0.001 0.000 0.285 301 L C -1.425 175.346 176.870 -0.166 0.000 1.049 301 L CA -0.107 54.561 54.840 -0.287 0.000 0.804 301 L CB 0.603 42.394 42.059 -0.447 0.000 1.195 301 L HN 0.585 nan 8.230 nan 0.000 0.428 302 L N 4.568 125.693 121.223 -0.162 0.000 2.341 302 L HA 0.508 4.848 4.340 0.001 0.000 0.267 302 L C -0.117 176.736 176.870 -0.030 0.000 1.009 302 L CA -1.142 53.655 54.840 -0.072 0.000 0.819 302 L CB 1.681 43.704 42.059 -0.059 0.000 1.323 302 L HN 0.679 nan 8.230 nan 0.000 0.425 303 N N 1.224 119.928 118.700 0.007 0.000 2.686 303 N HA -0.287 4.453 4.740 0.001 0.000 0.261 303 N C -1.146 174.422 175.510 0.097 0.000 1.001 303 N CA 0.739 53.809 53.050 0.034 0.000 0.764 303 N CB -1.287 37.213 38.487 0.022 0.000 0.898 303 N HN 0.418 nan 8.380 nan 0.000 0.544 304 Y N 1.054 121.316 120.300 -0.064 0.000 2.434 304 Y HA 0.395 4.945 4.550 0.001 0.000 0.341 304 Y C -0.243 175.631 175.900 -0.043 0.000 0.965 304 Y CA -1.763 56.299 58.100 -0.063 0.000 1.205 304 Y CB 0.777 39.181 38.460 -0.093 0.000 1.121 304 Y HN 0.101 nan 8.280 nan 0.000 0.507 305 D N 8.835 129.096 120.400 -0.232 0.000 2.456 305 D HA 0.318 4.958 4.640 0.001 0.000 0.287 305 D C -2.916 173.154 176.300 -0.383 0.000 1.186 305 D CA -1.885 51.944 54.000 -0.286 0.000 0.916 305 D CB 0.810 41.525 40.800 -0.142 0.000 1.029 305 D HN 0.257 nan 8.370 nan 0.000 0.498 306 P HA 0.207 nan 4.420 nan 0.000 0.282 306 P C -0.557 176.639 177.300 -0.174 0.000 1.259 306 P CA -0.486 62.365 63.100 -0.415 0.000 0.826 306 P CB 1.067 32.341 31.700 -0.710 0.000 1.064 307 Y N 1.438 121.665 120.300 -0.122 0.000 2.357 307 Y HA 0.149 4.699 4.550 0.001 0.000 0.340 307 Y C -1.074 174.797 175.900 -0.049 0.000 1.260 307 Y CA -1.310 56.756 58.100 -0.058 0.000 1.425 307 Y CB -0.681 37.773 38.460 -0.010 0.000 1.326 307 Y HN 0.353 nan 8.280 nan 0.000 0.580 308 P HA 0.032 nan 4.420 nan 0.000 0.272 308 P C -1.197 176.165 177.300 0.104 0.000 1.248 308 P CA -0.203 62.949 63.100 0.086 0.000 0.799 308 P CB 0.434 32.183 31.700 0.082 0.000 0.997 309 A N 1.256 124.126 122.820 0.084 0.000 2.331 309 A HA 0.448 4.768 4.320 0.001 0.000 0.283 309 A C 0.370 178.024 177.584 0.117 0.000 1.142 309 A CA -0.716 51.377 52.037 0.093 0.000 0.812 309 A CB -0.346 18.702 19.000 0.081 0.000 1.074 309 A HN 0.424 nan 8.150 nan 0.000 0.497 310 I N 2.975 123.639 120.570 0.157 0.000 2.301 310 I HA 0.116 4.286 4.170 0.001 0.000 0.292 310 I C 0.169 176.436 176.117 0.250 0.000 1.046 310 I CA -0.215 61.216 61.300 0.219 0.000 1.282 310 I CB 0.797 39.014 38.000 0.362 0.000 1.409 310 I HN 0.653 nan 8.210 nan 0.000 0.484 311 K N 5.420 125.926 120.400 0.177 0.000 2.382 311 K HA 0.598 4.918 4.320 0.001 0.000 0.275 311 K C -0.212 176.512 176.600 0.207 0.000 1.009 311 K CA -0.267 56.119 56.287 0.164 0.000 0.970 311 K CB 0.945 33.511 32.500 0.110 0.000 0.934 311 K HN 0.706 nan 8.250 nan 0.000 0.479 312 A N 3.532 126.490 122.820 0.229 0.000 2.459 312 A HA 0.402 4.722 4.320 0.001 0.000 0.296 312 A C -2.612 175.116 177.584 0.239 0.000 1.039 312 A CA -1.540 50.655 52.037 0.262 0.000 0.698 312 A CB 0.962 20.211 19.000 0.415 0.000 1.261 312 A HN 0.536 nan 8.150 nan 0.000 0.405 313 P HA 0.239 nan 4.420 nan 0.000 0.270 313 P C -0.095 177.312 177.300 0.179 0.000 1.242 313 P CA 0.223 63.404 63.100 0.136 0.000 0.768 313 P CB 0.613 32.350 31.700 0.061 0.000 0.820 314 V N 3.523 123.495 119.914 0.097 0.000 2.715 314 V HA 0.259 4.380 4.120 0.001 0.000 0.299 314 V C 1.250 177.270 176.094 -0.122 0.000 1.054 314 V CA -0.090 62.230 62.300 0.033 0.000 1.077 314 V CB 0.539 32.352 31.823 -0.015 0.000 0.972 314 V HN 0.754 nan 8.190 nan 0.000 0.484 315 A N 4.184 126.845 122.820 -0.265 0.000 2.257 315 A HA 0.880 5.200 4.320 0.001 0.000 0.290 315 A C -0.140 177.240 177.584 -0.340 0.000 1.201 315 A CA -0.355 51.447 52.037 -0.391 0.000 0.863 315 A CB 1.060 19.608 19.000 -0.754 0.000 1.256 315 A HN 1.093 nan 8.150 nan 0.000 0.506 316 V N 0.000 119.695 119.914 -0.366 0.000 2.409 316 V HA 0.000 4.120 4.120 0.001 0.000 0.244 316 V CA 0.000 62.056 62.300 -0.406 0.000 1.235 316 V CB 0.000 31.571 31.823 -0.420 0.000 1.184 316 V HN 0.000 nan 8.190 nan 0.000 0.556