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 2z7i_1_B DATA FIRST_RESID 4 DATA SEQUENCE NKMEAKIDEL INNDPVWSSQ NESLISKPYN HILLKPGKNF RLNLIVQINR DATA SEQUENCE VMNLPKDQLA IVSQIVELLH NSSLLIDDIE DNAPLRRGQT TSHLIFGVPS DATA SEQUENCE TINTANYMYF RAMQLVSQLT TKEPLYHNLI TIFNEELINL HRGQGLDIYW DATA SEQUENCE RDFLPEIIPT QEMYLNMVMN KTGGLFRLTL RLMEALSPSS XXXHSLVPFI DATA SEQUENCE NLLGIIYQIR DDYLNLKDFQ MSXXXXFAED ITEGKLSFPI VHALNFTKTK DATA SEQUENCE GQTEQHNEIL RILLLRTSDK DIKLKLIQIL EFDTNSLAYT KNFINQLVNM DATA SEQUENCE IKNDNENKYL PXXXXXXXXX XXXXDELLYI IDHLSEL 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.510 175.510 0.000 0.000 1.280 4 N CA 0.000 53.050 53.050 0.000 0.000 0.885 4 N CB 0.000 38.487 38.487 0.000 0.000 1.341 5 K N 1.409 121.810 120.400 0.000 0.000 2.097 5 K HA 0.038 4.358 4.320 -0.000 0.000 0.206 5 K C 1.874 178.475 176.600 0.001 0.000 1.049 5 K CA 1.283 57.570 56.287 0.000 0.000 0.933 5 K CB -0.103 32.397 32.500 0.000 0.000 0.717 5 K HN 0.285 nan 8.250 nan 0.000 0.442 6 M N 0.589 120.190 119.600 0.001 0.000 2.099 6 M HA -0.168 4.312 4.480 -0.000 0.000 0.262 6 M C 1.334 177.634 176.300 0.001 0.000 1.067 6 M CA 1.890 57.191 55.300 0.001 0.000 1.124 6 M CB -0.344 32.257 32.600 0.001 0.000 1.353 6 M HN 0.186 nan 8.290 nan 0.000 0.410 7 E N 0.214 120.414 120.200 0.001 0.000 2.106 7 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 7 E C 1.998 178.599 176.600 0.001 0.000 0.984 7 E CA 1.200 57.601 56.400 0.001 0.000 0.806 7 E CB -0.175 29.526 29.700 0.001 0.000 0.750 7 E HN 0.652 nan 8.360 nan 0.000 0.458 8 A N 1.806 124.626 122.820 0.001 0.000 1.898 8 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 8 A C 1.953 179.538 177.584 0.002 0.000 1.181 8 A CA 1.316 53.354 52.037 0.001 0.000 0.620 8 A CB -0.231 18.770 19.000 0.001 0.000 0.819 8 A HN 0.034 nan 8.150 nan 0.000 0.442 9 K N -0.445 119.956 120.400 0.002 0.000 2.057 9 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 9 K C 1.758 178.360 176.600 0.003 0.000 1.049 9 K CA 1.279 57.567 56.287 0.003 0.000 0.931 9 K CB -0.295 32.207 32.500 0.002 0.000 0.714 9 K HN 0.373 nan 8.250 nan 0.000 0.440 10 I N 2.003 122.575 120.570 0.003 0.000 2.315 10 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 10 I C 2.341 178.460 176.117 0.003 0.000 1.117 10 I CA 1.438 62.739 61.300 0.003 0.000 1.404 10 I CB -1.053 36.949 38.000 0.002 0.000 1.071 10 I HN 0.331 nan 8.210 nan 0.000 0.419 11 D N 0.997 121.398 120.400 0.002 0.000 2.097 11 D HA -0.274 4.366 4.640 -0.000 0.000 0.195 11 D C 1.996 178.298 176.300 0.003 0.000 0.989 11 D CA 1.527 55.528 54.000 0.002 0.000 0.827 11 D CB 0.188 40.989 40.800 0.001 0.000 0.966 11 D HN 0.465 nan 8.370 nan 0.000 0.456 12 E N -0.153 120.049 120.200 0.003 0.000 2.085 12 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 12 E C 2.470 179.074 176.600 0.006 0.000 0.994 12 E CA 0.700 57.102 56.400 0.005 0.000 0.801 12 E CB -0.187 29.516 29.700 0.005 0.000 0.743 12 E HN 0.218 nan 8.360 nan 0.000 0.453 13 L N 1.563 122.790 121.223 0.007 0.000 1.989 13 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 13 L C 2.432 179.307 176.870 0.008 0.000 1.071 13 L CA 2.037 56.883 54.840 0.010 0.000 0.749 13 L CB -0.543 41.521 42.059 0.009 0.000 0.890 13 L HN 0.462 nan 8.230 nan 0.000 0.431 14 I N -3.532 117.041 120.570 0.005 0.000 2.830 14 I HA -0.111 4.059 4.170 -0.000 0.000 0.263 14 I C 1.496 177.614 176.117 0.002 0.000 1.230 14 I CA 1.244 62.546 61.300 0.003 0.000 1.480 14 I CB -0.645 37.356 38.000 0.001 0.000 1.095 14 I HN 0.295 nan 8.210 nan 0.000 0.455 15 N N 1.557 120.258 118.700 0.003 0.000 2.336 15 N HA 0.118 4.858 4.740 -0.000 0.000 0.189 15 N C -0.107 175.406 175.510 0.004 0.000 1.113 15 N CA 0.155 53.207 53.050 0.002 0.000 0.858 15 N CB 0.147 38.635 38.487 0.002 0.000 0.970 15 N HN 0.516 nan 8.380 nan 0.000 0.471 16 N N 0.745 119.449 118.700 0.007 0.000 2.432 16 N HA 0.158 4.898 4.740 -0.000 0.000 0.292 16 N C -0.763 174.754 175.510 0.011 0.000 1.193 16 N CA -0.461 52.595 53.050 0.010 0.000 0.878 16 N CB 1.532 40.027 38.487 0.013 0.000 1.252 16 N HN -0.068 nan 8.380 nan 0.000 0.520 17 D N 1.201 121.610 120.400 0.014 0.000 2.361 17 D HA 0.146 4.786 4.640 -0.000 0.000 0.239 17 D C -1.826 174.491 176.300 0.028 0.000 1.200 17 D CA -0.381 53.629 54.000 0.016 0.000 0.915 17 D CB 0.124 40.935 40.800 0.019 0.000 1.170 17 D HN 0.285 nan 8.370 nan 0.000 0.444 18 P HA 0.022 nan 4.420 nan 0.000 0.268 18 P C -0.420 176.938 177.300 0.097 0.000 1.204 18 P CA -0.242 62.888 63.100 0.049 0.000 0.768 18 P CB 0.529 32.243 31.700 0.024 0.000 0.842 19 V N 4.803 124.784 119.914 0.112 0.000 2.508 19 V HA 0.141 4.261 4.120 -0.000 0.000 0.281 19 V C 0.152 176.404 176.094 0.264 0.000 1.041 19 V CA 0.039 62.421 62.300 0.137 0.000 1.016 19 V CB 0.199 32.069 31.823 0.079 0.000 0.984 19 V HN 0.661 nan 8.190 nan 0.000 0.478 20 W N 5.333 126.628 121.300 -0.008 0.000 3.042 20 W HA 0.532 5.192 4.660 -0.000 0.000 0.337 20 W C -0.125 176.391 176.519 -0.005 0.000 1.086 20 W CA -0.656 56.683 57.345 -0.010 0.000 1.236 20 W CB 2.384 31.841 29.460 -0.005 0.000 1.381 20 W HN 0.669 nan 8.180 nan 0.000 0.472 21 S N 1.513 116.904 115.700 -0.516 0.000 2.722 21 S HA 0.338 4.808 4.470 -0.000 0.000 0.292 21 S C 1.041 175.367 174.600 -0.458 0.000 1.135 21 S CA 0.063 58.040 58.200 -0.372 0.000 1.003 21 S CB 1.725 64.754 63.200 -0.285 0.000 1.067 21 S HN 0.497 nan 8.310 nan 0.000 0.546 22 S N 0.639 116.207 115.700 -0.222 0.000 2.428 22 S HA -0.143 4.327 4.470 -0.000 0.000 0.230 22 S C 1.546 176.033 174.600 -0.189 0.000 1.014 22 S CA 0.793 58.904 58.200 -0.147 0.000 0.957 22 S CB -0.727 62.438 63.200 -0.059 0.000 0.784 22 S HN 0.710 nan 8.310 nan 0.000 0.499 23 Q N 2.149 121.818 119.800 -0.217 0.000 2.079 23 Q HA 0.085 4.425 4.340 -0.000 0.000 0.200 23 Q C 2.012 177.835 176.000 -0.295 0.000 0.974 23 Q CA 1.411 57.097 55.803 -0.194 0.000 0.840 23 Q CB -0.529 28.113 28.738 -0.160 0.000 0.898 23 Q HN 0.521 nan 8.270 nan 0.000 0.430 24 N N 0.434 118.806 118.700 -0.548 0.000 2.120 24 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 24 N C 1.661 176.825 175.510 -0.576 0.000 1.024 24 N CA 1.270 53.817 53.050 -0.839 0.000 0.852 24 N CB -0.227 37.138 38.487 -1.869 0.000 1.003 24 N HN 0.241 nan 8.380 nan 0.000 0.424 25 E N 0.933 120.863 120.200 -0.450 0.000 2.085 25 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 25 E C 1.822 178.463 176.600 0.069 0.000 0.994 25 E CA 1.176 57.644 56.400 0.113 0.000 0.801 25 E CB -0.214 29.601 29.700 0.191 0.000 0.743 25 E HN 0.159 nan 8.360 nan 0.000 0.453 26 S N -0.103 115.580 115.700 -0.027 0.000 2.368 26 S HA -0.091 4.379 4.470 -0.000 0.000 0.225 26 S C 1.902 176.496 174.600 -0.009 0.000 1.030 26 S CA 1.011 59.208 58.200 -0.004 0.000 0.999 26 S CB -0.316 62.870 63.200 -0.023 0.000 0.844 26 S HN 0.255 nan 8.310 nan 0.000 0.459 27 L N 1.109 122.306 121.223 -0.042 0.000 1.990 27 L HA -0.149 4.191 4.340 -0.000 0.000 0.213 27 L C 2.074 178.940 176.870 -0.007 0.000 1.072 27 L CA 1.034 55.859 54.840 -0.025 0.000 0.755 27 L CB -0.608 41.425 42.059 -0.043 0.000 0.889 27 L HN 0.315 nan 8.230 nan 0.000 0.432 28 I N -0.676 119.910 120.570 0.027 0.000 2.614 28 I HA -0.173 3.997 4.170 -0.000 0.000 0.258 28 I C 2.363 178.492 176.117 0.020 0.000 1.189 28 I CA 1.186 62.498 61.300 0.021 0.000 1.462 28 I CB -1.104 36.902 38.000 0.010 0.000 1.092 28 I HN 0.139 nan 8.210 nan 0.000 0.442 29 S N 0.163 115.893 115.700 0.049 0.000 2.558 29 S HA 0.017 4.487 4.470 -0.000 0.000 0.217 29 S C 1.777 176.374 174.600 -0.005 0.000 0.975 29 S CA 0.099 58.347 58.200 0.080 0.000 0.912 29 S CB 0.069 63.342 63.200 0.121 0.000 0.776 29 S HN 0.431 nan 8.310 nan 0.000 0.526 30 K N 1.646 121.959 120.400 -0.145 0.000 2.063 30 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 30 K C -0.979 175.154 176.600 -0.778 0.000 1.048 30 K CA 1.461 57.510 56.287 -0.396 0.000 0.928 30 K CB -1.112 31.109 32.500 -0.464 0.000 0.713 30 K HN 0.269 nan 8.250 nan 0.000 0.442 31 P HA -0.163 nan 4.420 nan 0.000 0.218 31 P C 0.938 178.163 177.300 -0.124 0.000 1.149 31 P CA 0.999 63.755 63.100 -0.573 0.000 0.817 31 P CB 0.022 31.606 31.700 -0.193 0.000 0.785 32 Y N 0.588 120.805 120.300 -0.137 0.000 2.243 32 Y HA -0.102 4.448 4.550 0.000 0.000 0.293 32 Y C 1.904 177.795 175.900 -0.015 0.000 1.124 32 Y CA 1.407 59.485 58.100 -0.037 0.000 1.159 32 Y CB -0.681 37.776 38.460 -0.006 0.000 1.008 32 Y HN -0.143 nan 8.280 nan 0.000 0.527 33 N N -0.547 118.184 118.700 0.053 0.000 2.223 33 N HA -0.231 4.509 4.740 -0.000 0.000 0.185 33 N C 1.919 177.404 175.510 -0.042 0.000 1.016 33 N CA 1.476 54.530 53.050 0.007 0.000 0.863 33 N CB -0.810 37.715 38.487 0.064 0.000 0.983 33 N HN 0.558 nan 8.380 nan 0.000 0.429 34 H N 0.813 119.841 119.070 -0.069 0.000 2.352 34 H HA -0.020 4.536 4.556 -0.000 0.000 0.299 34 H C 1.965 177.274 175.328 -0.032 0.000 1.097 34 H CA 1.061 57.129 56.048 0.033 0.000 1.311 34 H CB -0.168 29.741 29.762 0.244 0.000 1.377 34 H HN 0.181 nan 8.280 nan 0.000 0.504 35 I N 0.730 121.219 120.570 -0.133 0.000 2.928 35 I HA -0.170 4.000 4.170 -0.000 0.000 0.266 35 I C 2.026 177.988 176.117 -0.259 0.000 1.234 35 I CA 0.222 61.402 61.300 -0.201 0.000 1.483 35 I CB -0.022 37.879 38.000 -0.166 0.000 1.097 35 I HN 0.231 nan 8.210 nan 0.000 0.455 36 L N 0.082 121.128 121.223 -0.295 0.000 2.191 36 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 36 L C 2.273 179.063 176.870 -0.134 0.000 1.103 36 L CA 1.059 55.769 54.840 -0.217 0.000 0.769 36 L CB -0.465 41.493 42.059 -0.168 0.000 0.908 36 L HN 0.318 nan 8.230 nan 0.000 0.438 37 L N 0.024 121.151 121.223 -0.159 0.000 2.265 37 L HA -0.121 4.219 4.340 -0.000 0.000 0.215 37 L C 1.542 178.352 176.870 -0.101 0.000 1.117 37 L CA 0.542 55.307 54.840 -0.125 0.000 0.782 37 L CB -0.702 41.256 42.059 -0.168 0.000 0.914 37 L HN 0.232 nan 8.230 nan 0.000 0.441 38 K N 2.521 122.851 120.400 -0.116 0.000 2.237 38 K HA 0.229 4.549 4.320 -0.000 0.000 0.270 38 K C -2.459 174.133 176.600 -0.013 0.000 1.015 38 K CA -1.492 54.758 56.287 -0.062 0.000 0.949 38 K CB 0.416 32.876 32.500 -0.066 0.000 0.976 38 K HN -0.151 nan 8.250 nan 0.000 0.472 39 P HA 0.212 nan 4.420 nan 0.000 0.274 39 P C 0.381 177.741 177.300 0.100 0.000 1.246 39 P CA 0.203 63.344 63.100 0.068 0.000 0.795 39 P CB 0.712 32.463 31.700 0.085 0.000 1.006 40 G N 0.473 109.363 108.800 0.150 0.000 2.901 40 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.194 40 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.194 40 G C 1.130 176.141 174.900 0.186 0.000 1.020 40 G CA 0.377 45.591 45.100 0.189 0.000 0.787 40 G HN 0.622 nan 8.290 nan 0.000 0.477 41 K N 0.901 121.379 120.400 0.129 0.000 2.020 41 K HA -0.146 4.174 4.320 -0.000 0.000 0.212 41 K C 2.291 178.939 176.600 0.079 0.000 1.050 41 K CA 2.028 58.371 56.287 0.093 0.000 0.929 41 K CB -0.269 32.269 32.500 0.064 0.000 0.714 41 K HN 0.309 nan 8.250 nan 0.000 0.443 42 N N 0.144 118.883 118.700 0.065 0.000 2.137 42 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 42 N C 1.707 177.176 175.510 -0.068 0.000 1.017 42 N CA 1.415 54.453 53.050 -0.019 0.000 0.859 42 N CB -0.439 38.007 38.487 -0.070 0.000 1.002 42 N HN 0.199 nan 8.380 nan 0.000 0.428 43 F N 0.944 120.924 119.950 0.050 0.000 2.325 43 F HA 0.003 4.530 4.527 0.000 0.000 0.299 43 F C 2.451 178.269 175.800 0.031 0.000 1.090 43 F CA 0.701 58.732 58.000 0.053 0.000 1.392 43 F CB 0.097 39.130 39.000 0.057 0.000 1.053 43 F HN -0.077 nan 8.300 nan 0.000 0.521 44 R N -0.498 120.093 120.500 0.151 0.000 2.075 44 R HA -0.089 4.251 4.340 -0.000 0.000 0.226 44 R C 2.056 178.374 176.300 0.029 0.000 1.114 44 R CA 0.760 56.887 56.100 0.044 0.000 0.972 44 R CB -0.641 29.639 30.300 -0.034 0.000 0.869 44 R HN 0.158 nan 8.270 nan 0.000 0.437 45 L N 1.243 122.481 121.223 0.024 0.000 2.083 45 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 45 L C 1.693 178.572 176.870 0.014 0.000 1.083 45 L CA 1.875 56.722 54.840 0.012 0.000 0.752 45 L CB -0.775 41.287 42.059 0.004 0.000 0.899 45 L HN 0.162 nan 8.230 nan 0.000 0.433 46 N N -0.655 118.049 118.700 0.006 0.000 2.120 46 N HA -0.236 4.504 4.740 -0.000 0.000 0.188 46 N C 1.831 177.384 175.510 0.071 0.000 1.024 46 N CA 1.769 54.829 53.050 0.018 0.000 0.852 46 N CB -0.416 38.060 38.487 -0.019 0.000 1.003 46 N HN 0.358 nan 8.380 nan 0.000 0.424 47 L N 0.456 121.740 121.223 0.102 0.000 2.083 47 L HA 0.038 4.378 4.340 -0.000 0.000 0.209 47 L C 1.925 178.851 176.870 0.094 0.000 1.083 47 L CA 1.462 56.380 54.840 0.128 0.000 0.752 47 L CB -0.584 41.565 42.059 0.149 0.000 0.899 47 L HN 0.319 nan 8.230 nan 0.000 0.433 48 I N -1.700 118.905 120.570 0.058 0.000 2.252 48 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 48 I C 2.279 178.421 176.117 0.040 0.000 1.102 48 I CA 1.079 62.404 61.300 0.043 0.000 1.385 48 I CB -0.278 37.734 38.000 0.020 0.000 1.064 48 I HN 0.076 nan 8.210 nan 0.000 0.414 49 V N 0.358 120.292 119.914 0.034 0.000 2.343 49 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 49 V C 2.502 178.615 176.094 0.032 0.000 1.051 49 V CA 1.555 63.870 62.300 0.025 0.000 1.036 49 V CB -0.710 31.122 31.823 0.015 0.000 0.654 49 V HN 0.435 nan 8.190 nan 0.000 0.451 50 Q N -0.401 119.428 119.800 0.049 0.000 2.050 50 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 50 Q C 2.297 178.325 176.000 0.047 0.000 0.980 50 Q CA 1.456 57.291 55.803 0.053 0.000 0.840 50 Q CB -0.470 28.319 28.738 0.086 0.000 0.898 50 Q HN 0.480 nan 8.270 nan 0.000 0.424 51 I N 1.208 121.816 120.570 0.064 0.000 2.454 51 I HA -0.225 3.945 4.170 -0.000 0.000 0.254 51 I C 1.898 178.035 176.117 0.033 0.000 1.156 51 I CA 0.885 62.219 61.300 0.057 0.000 1.433 51 I CB -0.915 37.138 38.000 0.088 0.000 1.082 51 I HN 0.363 nan 8.210 nan 0.000 0.432 52 N N 1.157 119.875 118.700 0.029 0.000 2.550 52 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 52 N C 1.703 177.217 175.510 0.008 0.000 1.110 52 N CA 0.146 53.207 53.050 0.018 0.000 0.912 52 N CB 0.165 38.662 38.487 0.017 0.000 0.968 52 N HN 0.345 nan 8.380 nan 0.000 0.448 53 R N -0.358 120.145 120.500 0.005 0.000 2.235 53 R HA -0.000 4.340 4.340 -0.000 0.000 0.213 53 R C 1.649 177.942 176.300 -0.012 0.000 1.059 53 R CA 0.541 56.639 56.100 -0.003 0.000 0.997 53 R CB 0.311 30.609 30.300 -0.003 0.000 0.884 53 R HN 0.119 nan 8.270 nan 0.000 0.462 54 V N -0.389 119.517 119.914 -0.013 0.000 3.085 54 V HA -0.032 4.088 4.120 -0.000 0.000 0.245 54 V C 1.807 177.891 176.094 -0.017 0.000 1.114 54 V CA 0.836 63.121 62.300 -0.026 0.000 1.108 54 V CB 0.137 31.937 31.823 -0.039 0.000 0.798 54 V HN 0.179 nan 8.190 nan 0.000 0.471 55 M N -0.635 118.963 119.600 -0.003 0.000 2.357 55 M HA 0.219 4.699 4.480 -0.000 0.000 0.266 55 M C 0.640 176.941 176.300 0.002 0.000 1.095 55 M CA 0.509 55.811 55.300 0.003 0.000 1.156 55 M CB -0.921 31.688 32.600 0.014 0.000 1.365 55 M HN 0.397 nan 8.290 nan 0.000 0.447 56 N N 2.026 120.728 118.700 0.003 0.000 2.727 56 N HA -0.142 4.598 4.740 -0.000 0.000 0.251 56 N C -0.864 174.649 175.510 0.006 0.000 1.040 56 N CA 0.345 53.396 53.050 0.002 0.000 0.712 56 N CB -1.836 36.650 38.487 -0.001 0.000 0.912 56 N HN 0.386 nan 8.380 nan 0.000 0.545 57 L N 0.749 121.977 121.223 0.009 0.000 2.417 57 L HA 0.365 4.705 4.340 -0.000 0.000 0.268 57 L C -1.271 175.604 176.870 0.009 0.000 1.158 57 L CA -1.407 53.439 54.840 0.011 0.000 0.819 57 L CB 0.040 42.108 42.059 0.014 0.000 1.112 57 L HN -0.067 nan 8.230 nan 0.000 0.458 58 P HA 0.043 nan 4.420 nan 0.000 0.270 58 P C -0.146 177.158 177.300 0.008 0.000 1.223 58 P CA -0.246 62.858 63.100 0.007 0.000 0.785 58 P CB 0.805 32.510 31.700 0.007 0.000 0.923 59 K N 0.589 120.993 120.400 0.006 0.000 2.147 59 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 59 K C 1.336 177.941 176.600 0.008 0.000 1.049 59 K CA 1.505 57.796 56.287 0.007 0.000 0.936 59 K CB -0.215 32.288 32.500 0.005 0.000 0.722 59 K HN 0.410 nan 8.250 nan 0.000 0.446 60 D N 0.716 121.121 120.400 0.008 0.000 2.117 60 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 60 D C 1.919 178.225 176.300 0.011 0.000 0.982 60 D CA 1.012 55.017 54.000 0.009 0.000 0.828 60 D CB 0.004 40.808 40.800 0.007 0.000 0.967 60 D HN 0.180 nan 8.370 nan 0.000 0.464 61 Q N -0.239 119.568 119.800 0.012 0.000 2.084 61 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 61 Q C 2.199 178.209 176.000 0.016 0.000 0.978 61 Q CA 0.762 56.574 55.803 0.014 0.000 0.844 61 Q CB -0.126 28.621 28.738 0.016 0.000 0.898 61 Q HN 0.180 nan 8.270 nan 0.000 0.426 62 L N 0.296 121.527 121.223 0.014 0.000 2.079 62 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 62 L C 2.117 178.996 176.870 0.016 0.000 1.081 62 L CA 2.017 56.866 54.840 0.015 0.000 0.752 62 L CB -0.541 41.526 42.059 0.013 0.000 0.896 62 L HN 0.215 nan 8.230 nan 0.000 0.433 63 A N -0.408 122.421 122.820 0.014 0.000 1.933 63 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 63 A C 2.239 179.834 177.584 0.018 0.000 1.175 63 A CA 1.987 54.033 52.037 0.016 0.000 0.628 63 A CB -0.813 18.195 19.000 0.014 0.000 0.814 63 A HN 0.511 nan 8.150 nan 0.000 0.444 64 I N -0.633 119.947 120.570 0.016 0.000 2.202 64 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 64 I C 2.349 178.479 176.117 0.020 0.000 1.091 64 I CA 1.004 62.314 61.300 0.016 0.000 1.368 64 I CB -0.318 37.690 38.000 0.013 0.000 1.058 64 I HN 0.144 nan 8.210 nan 0.000 0.410 65 V N 0.041 119.968 119.914 0.021 0.000 2.332 65 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 65 V C 2.629 178.737 176.094 0.023 0.000 1.055 65 V CA 2.339 64.653 62.300 0.024 0.000 1.038 65 V CB -0.642 31.194 31.823 0.022 0.000 0.651 65 V HN 0.484 nan 8.190 nan 0.000 0.450 66 S N -0.980 114.733 115.700 0.021 0.000 2.368 66 S HA -0.285 4.185 4.470 -0.000 0.000 0.225 66 S C 2.029 176.649 174.600 0.034 0.000 1.030 66 S CA 2.010 60.222 58.200 0.021 0.000 0.999 66 S CB -0.223 62.989 63.200 0.020 0.000 0.844 66 S HN 0.718 nan 8.310 nan 0.000 0.459 67 Q N 0.027 119.849 119.800 0.037 0.000 2.119 67 Q HA -0.005 4.335 4.340 -0.000 0.000 0.201 67 Q C 2.169 178.202 176.000 0.054 0.000 0.972 67 Q CA 1.540 57.371 55.803 0.047 0.000 0.847 67 Q CB -0.235 28.522 28.738 0.033 0.000 0.903 67 Q HN 0.595 nan 8.270 nan 0.000 0.433 68 I N -0.242 120.357 120.570 0.048 0.000 2.179 68 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 68 I C 2.164 178.327 176.117 0.078 0.000 1.088 68 I CA 0.849 62.190 61.300 0.068 0.000 1.357 68 I CB -0.230 37.816 38.000 0.076 0.000 1.051 68 I HN 0.041 nan 8.210 nan 0.000 0.409 69 V N 0.619 120.562 119.914 0.048 0.000 2.332 69 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 69 V C 2.510 178.648 176.094 0.074 0.000 1.055 69 V CA 1.735 64.048 62.300 0.021 0.000 1.038 69 V CB -0.603 31.200 31.823 -0.033 0.000 0.651 69 V HN 0.400 nan 8.190 nan 0.000 0.450 70 E N -0.057 120.200 120.200 0.095 0.000 2.072 70 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 70 E C 2.214 178.947 176.600 0.222 0.000 0.985 70 E CA 1.082 57.575 56.400 0.154 0.000 0.801 70 E CB -0.319 29.465 29.700 0.140 0.000 0.750 70 E HN 0.517 nan 8.360 nan 0.000 0.452 71 L N 0.351 121.688 121.223 0.190 0.000 2.017 71 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 71 L C 2.616 179.615 176.870 0.215 0.000 1.073 71 L CA 0.938 55.894 54.840 0.194 0.000 0.745 71 L CB -0.466 41.621 42.059 0.048 0.000 0.894 71 L HN 0.098 nan 8.230 nan 0.000 0.432 72 L N -1.244 120.084 121.223 0.175 0.000 2.046 72 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 72 L C 2.698 179.677 176.870 0.182 0.000 1.077 72 L CA 1.169 56.112 54.840 0.172 0.000 0.747 72 L CB -0.714 41.370 42.059 0.042 0.000 0.896 72 L HN 0.325 nan 8.230 nan 0.000 0.432 73 H N 0.594 119.689 119.070 0.041 0.000 2.293 73 H HA -0.125 4.431 4.556 0.000 0.000 0.300 73 H C 2.173 177.528 175.328 0.045 0.000 1.082 73 H CA 1.879 57.929 56.048 0.003 0.000 1.308 73 H CB -0.020 29.714 29.762 -0.047 0.000 1.375 73 H HN 0.184 nan 8.280 nan 0.000 0.495 74 N N -0.076 118.605 118.700 -0.033 0.000 2.120 74 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 74 N C 2.090 177.591 175.510 -0.015 0.000 1.024 74 N CA 1.409 54.386 53.050 -0.122 0.000 0.852 74 N CB -0.383 38.028 38.487 -0.126 0.000 1.003 74 N HN 0.298 nan 8.380 nan 0.000 0.424 75 S N 0.610 116.392 115.700 0.137 0.000 2.368 75 S HA -0.119 4.351 4.470 -0.000 0.000 0.225 75 S C 2.230 176.861 174.600 0.052 0.000 1.030 75 S CA 1.421 59.671 58.200 0.084 0.000 0.999 75 S CB -0.296 62.919 63.200 0.026 0.000 0.844 75 S HN 0.603 nan 8.310 nan 0.000 0.459 76 S N 1.919 117.692 115.700 0.123 0.000 2.402 76 S HA 0.039 4.509 4.470 -0.000 0.000 0.229 76 S C 1.820 176.419 174.600 -0.001 0.000 1.021 76 S CA 0.690 58.951 58.200 0.101 0.000 0.974 76 S CB -0.662 62.579 63.200 0.069 0.000 0.800 76 S HN 0.438 nan 8.310 nan 0.000 0.484 77 L N 0.599 121.773 121.223 -0.082 0.000 2.056 77 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 77 L C 2.674 179.533 176.870 -0.018 0.000 1.078 77 L CA 1.090 55.878 54.840 -0.085 0.000 0.749 77 L CB -0.696 41.249 42.059 -0.189 0.000 0.901 77 L HN 0.314 nan 8.230 nan 0.000 0.433 78 L N -0.313 120.907 121.223 -0.005 0.000 2.042 78 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 78 L C 2.483 179.375 176.870 0.037 0.000 1.076 78 L CA 1.473 56.340 54.840 0.045 0.000 0.749 78 L CB -0.340 41.748 42.059 0.049 0.000 0.893 78 L HN 0.222 nan 8.230 nan 0.000 0.432 79 I N -0.380 120.195 120.570 0.010 0.000 2.286 79 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 79 I C 2.157 178.270 176.117 -0.008 0.000 1.104 79 I CA 1.441 62.742 61.300 0.002 0.000 1.397 79 I CB -0.269 37.749 38.000 0.030 0.000 1.072 79 I HN 0.281 nan 8.210 nan 0.000 0.417 80 D N 1.033 121.434 120.400 0.001 0.000 2.149 80 D HA -0.244 4.396 4.640 -0.000 0.000 0.198 80 D C 1.684 177.982 176.300 -0.003 0.000 0.990 80 D CA 1.424 55.423 54.000 -0.002 0.000 0.839 80 D CB 0.087 40.890 40.800 0.006 0.000 0.948 80 D HN 0.207 nan 8.370 nan 0.000 0.460 81 D N -0.382 120.029 120.400 0.018 0.000 2.219 81 D HA -0.074 4.566 4.640 -0.000 0.000 0.205 81 D C 2.130 178.379 176.300 -0.086 0.000 0.970 81 D CA 0.451 54.486 54.000 0.059 0.000 0.851 81 D CB -0.030 40.877 40.800 0.178 0.000 0.943 81 D HN 0.414 nan 8.370 nan 0.000 0.488 82 I N 0.901 121.332 120.570 -0.232 0.000 2.233 82 I HA -0.191 3.979 4.170 -0.000 0.000 0.243 82 I C 2.115 178.098 176.117 -0.222 0.000 1.093 82 I CA 0.999 62.022 61.300 -0.461 0.000 1.380 82 I CB -0.064 37.762 38.000 -0.289 0.000 1.067 82 I HN -0.100 nan 8.210 nan 0.000 0.413 83 E N 0.478 120.613 120.200 -0.108 0.000 2.204 83 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 83 E C 0.797 177.373 176.600 -0.040 0.000 0.989 83 E CA 0.958 57.324 56.400 -0.056 0.000 0.824 83 E CB 0.061 29.748 29.700 -0.023 0.000 0.756 83 E HN 0.439 nan 8.360 nan 0.000 0.477 84 D N -0.260 120.119 120.400 -0.035 0.000 2.369 84 D HA -0.007 4.633 4.640 -0.000 0.000 0.211 84 D C -0.081 176.214 176.300 -0.009 0.000 1.077 84 D CA 0.016 54.010 54.000 -0.009 0.000 0.842 84 D CB 0.083 40.889 40.800 0.011 0.000 0.947 84 D HN -0.026 nan 8.370 nan 0.000 0.509 85 N N 0.523 119.202 118.700 -0.036 0.000 2.727 85 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 85 N C -0.760 174.795 175.510 0.075 0.000 1.048 85 N CA 0.681 53.733 53.050 0.004 0.000 0.714 85 N CB -1.102 37.385 38.487 0.001 0.000 0.959 85 N HN 0.219 nan 8.380 nan 0.000 0.544 86 A N 0.591 123.479 122.820 0.112 0.000 2.366 86 A HA 0.502 4.822 4.320 -0.000 0.000 0.272 86 A C -0.754 176.885 177.584 0.092 0.000 1.135 86 A CA -0.711 51.376 52.037 0.083 0.000 0.804 86 A CB 0.760 19.794 19.000 0.056 0.000 1.064 86 A HN 0.299 nan 8.150 nan 0.000 0.499 87 P HA 0.111 nan 4.420 nan 0.000 0.226 87 P C -0.095 177.136 177.300 -0.114 0.000 1.161 87 P CA 0.725 63.779 63.100 -0.075 0.000 0.804 87 P CB 0.281 31.936 31.700 -0.076 0.000 0.829 88 L N -0.653 120.493 121.223 -0.129 0.000 2.409 88 L HA 0.611 4.951 4.340 -0.000 0.000 0.262 88 L C -0.215 176.594 176.870 -0.102 0.000 0.992 88 L CA -1.109 53.644 54.840 -0.144 0.000 0.817 88 L CB 2.729 44.626 42.059 -0.270 0.000 1.350 88 L HN -0.261 nan 8.230 nan 0.000 0.411 89 R N 1.860 122.323 120.500 -0.062 0.000 2.510 89 R HA 0.520 4.860 4.340 -0.000 0.000 0.294 89 R C -0.674 175.611 176.300 -0.025 0.000 1.056 89 R CA -0.644 55.438 56.100 -0.031 0.000 0.918 89 R CB 0.948 31.247 30.300 -0.002 0.000 1.187 89 R HN 0.476 nan 8.270 nan 0.000 0.437 90 R N 3.579 124.068 120.500 -0.017 0.000 3.336 90 R HA -0.158 4.182 4.340 -0.000 0.000 0.260 90 R C 0.918 177.217 176.300 -0.003 0.000 1.032 90 R CA 1.460 57.562 56.100 0.002 0.000 0.693 90 R CB -1.903 28.403 30.300 0.010 0.000 1.134 90 R HN 1.366 nan 8.270 nan 0.000 0.433 91 G N -1.733 107.052 108.800 -0.026 0.000 2.257 91 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.267 91 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.267 91 G C 0.198 175.085 174.900 -0.022 0.000 0.984 91 G CA 0.811 45.902 45.100 -0.015 0.000 0.626 91 G HN 0.545 nan 8.290 nan 0.000 0.540 92 Q N 0.578 120.366 119.800 -0.020 0.000 2.226 92 Q HA 0.654 4.994 4.340 -0.000 0.000 0.256 92 Q C 0.499 176.504 176.000 0.009 0.000 0.962 92 Q CA -0.008 55.796 55.803 0.001 0.000 0.887 92 Q CB 0.982 29.718 28.738 -0.003 0.000 1.282 92 Q HN 0.213 nan 8.270 nan 0.000 0.449 93 T N 1.966 116.540 114.554 0.033 0.000 2.946 93 T HA 0.110 4.460 4.350 -0.000 0.000 0.311 93 T C -0.139 174.581 174.700 0.033 0.000 1.063 93 T CA 0.160 62.255 62.100 -0.010 0.000 1.139 93 T CB 0.007 68.848 68.868 -0.045 0.000 0.994 93 T HN 0.739 nan 8.240 nan 0.000 0.547 94 T N 1.195 115.692 114.554 -0.095 0.000 2.899 94 T HA 0.175 4.525 4.350 -0.000 0.000 0.295 94 T C 1.587 176.185 174.700 -0.170 0.000 1.033 94 T CA -0.880 61.163 62.100 -0.095 0.000 1.084 94 T CB 0.879 69.631 68.868 -0.193 0.000 0.979 94 T HN 0.390 nan 8.240 nan 0.000 0.532 95 S N 1.367 117.081 115.700 0.024 0.000 2.370 95 S HA -0.189 4.281 4.470 -0.000 0.000 0.226 95 S C 1.820 176.450 174.600 0.051 0.000 1.033 95 S CA 1.864 60.106 58.200 0.071 0.000 1.011 95 S CB -0.762 62.600 63.200 0.271 0.000 0.852 95 S HN 1.061 nan 8.310 nan 0.000 0.457 96 H N 0.736 119.847 119.070 0.069 0.000 2.489 96 H HA 0.133 4.689 4.556 -0.000 0.000 0.293 96 H C 1.660 176.980 175.328 -0.013 0.000 1.066 96 H CA 1.009 57.086 56.048 0.049 0.000 1.305 96 H CB -0.512 29.270 29.762 0.033 0.000 1.386 96 H HN 0.294 nan 8.280 nan 0.000 0.551 97 L N -0.151 120.786 121.223 -0.475 0.000 2.313 97 L HA 0.020 4.360 4.340 -0.000 0.000 0.214 97 L C 1.824 178.531 176.870 -0.271 0.000 1.119 97 L CA 0.691 55.345 54.840 -0.310 0.000 0.809 97 L CB -0.096 41.759 42.059 -0.340 0.000 0.933 97 L HN 0.386 nan 8.230 nan 0.000 0.449 98 I N -1.879 118.467 120.570 -0.374 0.000 2.729 98 I HA -0.101 4.068 4.170 -0.000 0.000 0.256 98 I C 1.544 177.259 176.117 -0.671 0.000 1.115 98 I CA 0.837 61.772 61.300 -0.609 0.000 1.446 98 I CB 0.030 37.430 38.000 -0.999 0.000 1.176 98 I HN 0.013 nan 8.210 nan 0.000 0.446 99 F N 1.319 121.206 119.950 -0.105 0.000 2.776 99 F HA 0.416 4.943 4.527 0.001 0.000 0.300 99 F C 1.204 176.998 175.800 -0.010 0.000 1.116 99 F CA 0.218 58.191 58.000 -0.045 0.000 1.375 99 F CB -0.164 38.821 39.000 -0.027 0.000 1.109 99 F HN 0.098 nan 8.300 nan 0.000 0.585 100 G N 0.128 108.984 108.800 0.092 0.000 2.692 100 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.686 100 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.686 100 G C 0.339 175.325 174.900 0.143 0.000 1.243 100 G CA -0.609 44.547 45.100 0.094 0.000 0.782 100 G HN -0.099 nan 8.290 nan 0.000 0.625 101 V N 2.407 122.394 119.914 0.121 0.000 2.343 101 V HA -0.114 4.006 4.120 -0.000 0.000 0.247 101 V C 0.643 176.778 176.094 0.068 0.000 1.051 101 V CA 2.898 65.252 62.300 0.091 0.000 1.036 101 V CB -1.106 30.736 31.823 0.032 0.000 0.654 101 V HN 0.660 nan 8.190 nan 0.000 0.451 102 P HA -0.122 nan 4.420 nan 0.000 0.213 102 P C 2.084 179.418 177.300 0.057 0.000 1.170 102 P CA 1.868 64.998 63.100 0.049 0.000 0.898 102 P CB -0.112 31.614 31.700 0.043 0.000 0.787 103 S N -1.164 114.582 115.700 0.077 0.000 2.368 103 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 103 S C 1.908 176.552 174.600 0.073 0.000 1.030 103 S CA 1.919 60.165 58.200 0.077 0.000 0.999 103 S CB -1.376 61.891 63.200 0.113 0.000 0.844 103 S HN 0.285 nan 8.310 nan 0.000 0.459 104 T N 2.386 117.003 114.554 0.105 0.000 2.777 104 T HA 0.055 4.405 4.350 -0.000 0.000 0.266 104 T C 1.731 176.465 174.700 0.057 0.000 1.040 104 T CA 0.953 63.114 62.100 0.101 0.000 1.141 104 T CB -0.341 68.626 68.868 0.164 0.000 0.868 104 T HN 0.310 nan 8.240 nan 0.000 0.444 105 I N 1.781 122.377 120.570 0.044 0.000 2.179 105 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 105 I C 2.777 178.905 176.117 0.017 0.000 1.088 105 I CA 1.145 62.457 61.300 0.020 0.000 1.357 105 I CB -0.421 37.594 38.000 0.025 0.000 1.051 105 I HN 0.318 nan 8.210 nan 0.000 0.409 106 N N 0.507 119.226 118.700 0.032 0.000 2.120 106 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 106 N C 1.750 177.291 175.510 0.052 0.000 1.024 106 N CA 2.042 55.114 53.050 0.037 0.000 0.852 106 N CB 0.023 38.523 38.487 0.023 0.000 1.003 106 N HN 0.259 nan 8.380 nan 0.000 0.424 107 T N 0.892 115.474 114.554 0.047 0.000 2.746 107 T HA -0.024 4.326 4.350 -0.000 0.000 0.267 107 T C 1.972 176.718 174.700 0.076 0.000 1.039 107 T CA 1.370 63.523 62.100 0.088 0.000 1.142 107 T CB -0.424 68.485 68.868 0.069 0.000 0.866 107 T HN 0.439 nan 8.240 nan 0.000 0.444 108 A N 2.011 124.826 122.820 -0.009 0.000 1.883 108 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 108 A C 2.158 179.487 177.584 -0.425 0.000 1.186 108 A CA 1.889 53.832 52.037 -0.156 0.000 0.624 108 A CB -0.879 18.022 19.000 -0.166 0.000 0.822 108 A HN 0.620 nan 8.150 nan 0.000 0.444 109 N N -1.988 116.536 118.700 -0.294 0.000 2.166 109 N HA -0.193 4.547 4.740 -0.000 0.000 0.186 109 N C 1.765 177.317 175.510 0.069 0.000 1.019 109 N CA 1.414 54.325 53.050 -0.232 0.000 0.856 109 N CB -0.297 38.240 38.487 0.083 0.000 0.993 109 N HN 0.609 nan 8.380 nan 0.000 0.426 110 Y N 1.846 122.152 120.300 0.009 0.000 2.165 110 Y HA -0.174 4.376 4.550 -0.000 0.000 0.286 110 Y C 2.169 178.082 175.900 0.021 0.000 1.155 110 Y CA 1.454 59.599 58.100 0.075 0.000 1.164 110 Y CB -0.181 38.274 38.460 -0.009 0.000 0.978 110 Y HN 0.030 nan 8.280 nan 0.000 0.513 111 M N -1.109 118.391 119.600 -0.166 0.000 2.296 111 M HA -0.220 4.260 4.480 -0.000 0.000 0.265 111 M C 2.018 178.238 176.300 -0.133 0.000 1.064 111 M CA 1.188 56.309 55.300 -0.299 0.000 1.109 111 M CB -1.600 30.821 32.600 -0.299 0.000 1.396 111 M HN 0.463 nan 8.290 nan 0.000 0.430 112 Y N -0.698 119.480 120.300 -0.203 0.000 2.128 112 Y HA -0.266 4.284 4.550 0.000 0.000 0.284 112 Y C 2.237 177.908 175.900 -0.381 0.000 1.154 112 Y CA 0.899 58.815 58.100 -0.308 0.000 1.149 112 Y CB -0.467 37.677 38.460 -0.527 0.000 0.976 112 Y HN 0.061 nan 8.280 nan 0.000 0.505 113 F N -0.529 119.497 119.950 0.126 0.000 2.325 113 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 113 F C 2.208 177.924 175.800 -0.141 0.000 1.090 113 F CA 0.568 58.568 58.000 0.001 0.000 1.392 113 F CB -0.164 38.827 39.000 -0.016 0.000 1.053 113 F HN -0.089 nan 8.300 nan 0.000 0.521 114 R N 0.355 120.749 120.500 -0.176 0.000 2.090 114 R HA 0.020 4.360 4.340 -0.000 0.000 0.228 114 R C 2.375 178.594 176.300 -0.135 0.000 1.110 114 R CA 1.098 57.050 56.100 -0.246 0.000 0.973 114 R CB -1.161 28.886 30.300 -0.422 0.000 0.869 114 R HN 0.298 nan 8.270 nan 0.000 0.440 115 A N 1.279 124.053 122.820 -0.076 0.000 1.898 115 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 115 A C 2.246 179.757 177.584 -0.122 0.000 1.181 115 A CA 1.373 53.407 52.037 -0.005 0.000 0.620 115 A CB -0.476 18.613 19.000 0.147 0.000 0.819 115 A HN 0.251 nan 8.150 nan 0.000 0.442 116 M N -0.865 118.608 119.600 -0.211 0.000 2.106 116 M HA -0.285 4.195 4.480 -0.000 0.000 0.259 116 M C 2.359 178.460 176.300 -0.332 0.000 1.068 116 M CA 2.336 57.267 55.300 -0.615 0.000 1.100 116 M CB -0.212 32.208 32.600 -0.301 0.000 1.351 116 M HN 0.628 nan 8.290 nan 0.000 0.404 117 Q N 0.178 119.887 119.800 -0.153 0.000 2.124 117 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 117 Q C 1.927 177.878 176.000 -0.081 0.000 0.977 117 Q CA 1.424 57.173 55.803 -0.091 0.000 0.850 117 Q CB -0.124 28.573 28.738 -0.068 0.000 0.901 117 Q HN 0.604 nan 8.270 nan 0.000 0.429 118 L N -0.360 120.810 121.223 -0.089 0.000 2.131 118 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 118 L C 2.278 179.120 176.870 -0.046 0.000 1.092 118 L CA 0.551 55.358 54.840 -0.054 0.000 0.759 118 L CB -0.397 41.639 42.059 -0.039 0.000 0.903 118 L HN 0.152 nan 8.230 nan 0.000 0.435 119 V N 0.033 119.885 119.914 -0.103 0.000 2.282 119 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 119 V C 2.535 178.679 176.094 0.083 0.000 1.057 119 V CA 2.198 64.451 62.300 -0.077 0.000 1.032 119 V CB -0.809 30.860 31.823 -0.255 0.000 0.645 119 V HN 0.648 nan 8.190 nan 0.000 0.447 120 S N -0.336 115.460 115.700 0.160 0.000 2.537 120 S HA -0.203 4.267 4.470 -0.000 0.000 0.240 120 S C 1.521 176.148 174.600 0.045 0.000 0.981 120 S CA 1.026 59.360 58.200 0.223 0.000 0.948 120 S CB -0.411 62.793 63.200 0.007 0.000 0.759 120 S HN 0.761 nan 8.310 nan 0.000 0.531 121 Q N 0.026 119.844 119.800 0.029 0.000 2.246 121 Q HA 0.394 4.734 4.340 -0.000 0.000 0.202 121 Q C 1.266 177.279 176.000 0.023 0.000 0.883 121 Q CA -0.086 55.721 55.803 0.007 0.000 0.952 121 Q CB -0.034 28.701 28.738 -0.006 0.000 1.078 121 Q HN 0.528 nan 8.270 nan 0.000 0.493 122 L N -0.835 120.417 121.223 0.049 0.000 2.375 122 L HA 0.131 4.471 4.340 -0.000 0.000 0.215 122 L C 0.935 177.836 176.870 0.053 0.000 1.108 122 L CA 0.631 55.498 54.840 0.046 0.000 0.830 122 L CB 0.641 42.729 42.059 0.047 0.000 0.959 122 L HN 0.026 nan 8.230 nan 0.000 0.457 123 T N -2.302 112.295 114.554 0.072 0.000 2.786 123 T HA 0.216 4.566 4.350 -0.000 0.000 0.316 123 T C 0.334 175.055 174.700 0.036 0.000 1.503 123 T CA 0.071 62.208 62.100 0.061 0.000 1.019 123 T CB 1.516 70.438 68.868 0.089 0.000 1.415 123 T HN 0.078 nan 8.240 nan 0.000 0.496 124 T N -0.389 114.172 114.554 0.012 0.000 3.010 124 T HA 0.388 4.738 4.350 -0.000 0.000 0.257 124 T C 0.317 175.014 174.700 -0.005 0.000 1.020 124 T CA -0.217 61.866 62.100 -0.028 0.000 0.938 124 T CB -0.117 68.731 68.868 -0.033 0.000 1.049 124 T HN 0.446 nan 8.240 nan 0.000 0.522 125 K N 2.567 122.988 120.400 0.035 0.000 2.378 125 K HA 0.181 4.501 4.320 -0.000 0.000 0.288 125 K C 1.052 177.706 176.600 0.090 0.000 1.057 125 K CA -0.242 56.074 56.287 0.049 0.000 0.971 125 K CB 0.724 33.255 32.500 0.052 0.000 0.975 125 K HN 0.080 nan 8.250 nan 0.000 0.475 126 E N 2.998 123.242 120.200 0.073 0.000 2.118 126 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 126 E C -0.987 175.723 176.600 0.183 0.000 0.992 126 E CA 1.457 57.929 56.400 0.120 0.000 0.804 126 E CB -0.812 28.934 29.700 0.075 0.000 0.741 126 E HN 0.524 nan 8.360 nan 0.000 0.458 127 P HA -0.107 nan 4.420 nan 0.000 0.214 127 P C 1.768 179.142 177.300 0.124 0.000 1.162 127 P CA 0.599 63.764 63.100 0.107 0.000 0.874 127 P CB -0.077 31.657 31.700 0.057 0.000 0.784 128 L N -1.381 119.907 121.223 0.108 0.000 2.083 128 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 128 L C 2.380 179.318 176.870 0.113 0.000 1.083 128 L CA 1.753 56.648 54.840 0.091 0.000 0.752 128 L CB -1.597 40.508 42.059 0.076 0.000 0.899 128 L HN -0.086 nan 8.230 nan 0.000 0.433 129 Y N -0.181 120.146 120.300 0.045 0.000 2.114 129 Y HA -0.362 4.188 4.550 -0.000 0.000 0.282 129 Y C 2.786 178.715 175.900 0.048 0.000 1.165 129 Y CA 2.329 60.444 58.100 0.026 0.000 1.148 129 Y CB -0.762 37.701 38.460 0.005 0.000 0.972 129 Y HN 0.526 nan 8.280 nan 0.000 0.504 130 H N -0.207 118.838 119.070 -0.041 0.000 2.352 130 H HA -0.186 4.370 4.556 0.000 0.000 0.299 130 H C 2.021 177.253 175.328 -0.159 0.000 1.097 130 H CA 1.849 57.825 56.048 -0.120 0.000 1.311 130 H CB -0.076 29.695 29.762 0.016 0.000 1.377 130 H HN 0.364 nan 8.280 nan 0.000 0.504 131 N N 0.422 119.183 118.700 0.102 0.000 2.120 131 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 131 N C 2.083 177.581 175.510 -0.020 0.000 1.024 131 N CA 1.258 54.338 53.050 0.049 0.000 0.852 131 N CB -0.266 38.241 38.487 0.033 0.000 1.003 131 N HN 0.415 nan 8.380 nan 0.000 0.424 132 L N 0.655 121.821 121.223 -0.095 0.000 2.046 132 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 132 L C 2.154 178.934 176.870 -0.150 0.000 1.077 132 L CA 0.809 55.581 54.840 -0.113 0.000 0.747 132 L CB -0.408 41.569 42.059 -0.136 0.000 0.896 132 L HN 0.104 nan 8.230 nan 0.000 0.432 133 I N -0.088 120.278 120.570 -0.340 0.000 2.315 133 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 133 I C 2.541 178.617 176.117 -0.068 0.000 1.117 133 I CA 1.576 62.700 61.300 -0.294 0.000 1.404 133 I CB -1.249 36.433 38.000 -0.530 0.000 1.071 133 I HN 0.287 nan 8.210 nan 0.000 0.419 134 T N 1.342 115.875 114.554 -0.035 0.000 2.746 134 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 134 T C 2.075 176.801 174.700 0.043 0.000 1.039 134 T CA 1.162 63.287 62.100 0.042 0.000 1.142 134 T CB -0.178 68.749 68.868 0.099 0.000 0.866 134 T HN 0.208 nan 8.240 nan 0.000 0.444 135 I N 0.287 120.880 120.570 0.039 0.000 2.179 135 I HA -0.122 4.048 4.170 -0.000 0.000 0.242 135 I C 2.092 178.242 176.117 0.056 0.000 1.088 135 I CA 1.312 62.635 61.300 0.039 0.000 1.357 135 I CB -0.349 37.673 38.000 0.036 0.000 1.051 135 I HN 0.161 nan 8.210 nan 0.000 0.409 136 F N 1.865 121.768 119.950 -0.079 0.000 2.095 136 F HA -0.307 4.220 4.527 0.000 0.000 0.298 136 F C 2.400 178.145 175.800 -0.091 0.000 1.104 136 F CA 1.978 59.924 58.000 -0.089 0.000 1.232 136 F CB -0.366 38.571 39.000 -0.105 0.000 0.987 136 F HN 0.066 nan 8.300 nan 0.000 0.475 137 N N 0.779 119.567 118.700 0.148 0.000 2.058 137 N HA -0.207 4.532 4.740 -0.000 0.000 0.191 137 N C 1.795 177.266 175.510 -0.066 0.000 1.037 137 N CA 2.088 55.160 53.050 0.036 0.000 0.848 137 N CB -0.434 38.099 38.487 0.076 0.000 1.021 137 N HN 0.497 nan 8.380 nan 0.000 0.422 138 E N -0.032 120.148 120.200 -0.034 0.000 2.070 138 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 138 E C 1.604 178.158 176.600 -0.077 0.000 1.004 138 E CA 1.046 57.420 56.400 -0.042 0.000 0.805 138 E CB -0.031 29.658 29.700 -0.017 0.000 0.744 138 E HN 0.403 nan 8.360 nan 0.000 0.451 139 E N 0.459 120.593 120.200 -0.110 0.000 2.216 139 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 139 E C 2.225 178.715 176.600 -0.184 0.000 0.988 139 E CA 0.416 56.738 56.400 -0.130 0.000 0.834 139 E CB -0.058 29.566 29.700 -0.126 0.000 0.772 139 E HN 0.323 nan 8.360 nan 0.000 0.479 140 L N 0.278 121.330 121.223 -0.285 0.000 2.093 140 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 140 L C 2.432 179.254 176.870 -0.079 0.000 1.085 140 L CA 0.686 55.352 54.840 -0.291 0.000 0.755 140 L CB -0.273 41.472 42.059 -0.523 0.000 0.904 140 L HN 0.088 nan 8.230 nan 0.000 0.435 141 I N -0.024 120.486 120.570 -0.100 0.000 2.252 141 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 141 I C 2.192 178.298 176.117 -0.019 0.000 1.102 141 I CA 1.037 62.307 61.300 -0.050 0.000 1.385 141 I CB -0.240 37.726 38.000 -0.057 0.000 1.064 141 I HN 0.329 nan 8.210 nan 0.000 0.414 142 N N 0.666 119.337 118.700 -0.048 0.000 2.120 142 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 142 N C 1.870 177.342 175.510 -0.064 0.000 1.024 142 N CA 1.177 54.196 53.050 -0.051 0.000 0.852 142 N CB -0.489 37.966 38.487 -0.054 0.000 1.003 142 N HN 0.276 nan 8.380 nan 0.000 0.424 143 L N 0.362 121.534 121.223 -0.085 0.000 2.012 143 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 143 L C 1.948 178.703 176.870 -0.192 0.000 1.073 143 L CA 1.656 56.408 54.840 -0.146 0.000 0.748 143 L CB -0.254 41.681 42.059 -0.205 0.000 0.891 143 L HN 0.213 nan 8.230 nan 0.000 0.431 144 H N -1.006 117.989 119.070 -0.126 0.000 2.389 144 H HA -0.071 4.485 4.556 0.000 0.000 0.299 144 H C 2.359 177.633 175.328 -0.089 0.000 1.081 144 H CA 1.457 57.448 56.048 -0.096 0.000 1.345 144 H CB 0.054 29.760 29.762 -0.094 0.000 1.393 144 H HN 0.232 nan 8.280 nan 0.000 0.520 145 R N -0.442 120.060 120.500 0.004 0.000 2.073 145 R HA -0.085 4.255 4.340 -0.000 0.000 0.234 145 R C 2.599 178.829 176.300 -0.117 0.000 1.134 145 R CA 1.234 57.300 56.100 -0.056 0.000 0.952 145 R CB -0.550 29.713 30.300 -0.060 0.000 0.850 145 R HN 0.387 nan 8.270 nan 0.000 0.433 146 G N 0.414 109.140 108.800 -0.122 0.000 2.418 146 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.217 146 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.217 146 G C 1.391 176.185 174.900 -0.177 0.000 1.158 146 G CA 0.636 45.639 45.100 -0.162 0.000 0.771 146 G HN 0.257 nan 8.290 nan 0.000 0.545 147 Q N 0.574 120.287 119.800 -0.146 0.000 2.119 147 Q HA 0.099 4.439 4.340 -0.000 0.000 0.201 147 Q C 2.526 178.463 176.000 -0.105 0.000 0.972 147 Q CA 1.900 57.629 55.803 -0.123 0.000 0.847 147 Q CB -0.812 27.839 28.738 -0.146 0.000 0.903 147 Q HN 0.301 nan 8.270 nan 0.000 0.433 148 G N 0.578 109.321 108.800 -0.095 0.000 2.421 148 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 148 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 148 G C 1.294 176.119 174.900 -0.124 0.000 1.171 148 G CA 0.912 45.975 45.100 -0.061 0.000 0.775 148 G HN 0.396 nan 8.290 nan 0.000 0.543 149 L N 0.877 121.928 121.223 -0.287 0.000 2.056 149 L HA 0.022 4.362 4.340 -0.000 0.000 0.207 149 L C 2.256 178.678 176.870 -0.746 0.000 1.078 149 L CA 2.226 56.701 54.840 -0.608 0.000 0.749 149 L CB -0.635 40.963 42.059 -0.768 0.000 0.901 149 L HN 0.189 nan 8.230 nan 0.000 0.433 150 D N -0.552 119.572 120.400 -0.459 0.000 2.104 150 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 150 D C 2.235 178.531 176.300 -0.007 0.000 0.994 150 D CA 1.672 55.558 54.000 -0.189 0.000 0.830 150 D CB -0.095 40.662 40.800 -0.072 0.000 0.959 150 D HN 0.442 nan 8.370 nan 0.000 0.452 151 I N -0.547 120.017 120.570 -0.010 0.000 2.315 151 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 151 I C 2.085 178.285 176.117 0.139 0.000 1.117 151 I CA 0.725 62.063 61.300 0.063 0.000 1.404 151 I CB -0.298 37.730 38.000 0.047 0.000 1.071 151 I HN 0.101 nan 8.210 nan 0.000 0.419 152 Y N 1.076 121.385 120.300 0.015 0.000 2.097 152 Y HA -0.307 4.244 4.550 0.000 0.000 0.282 152 Y C 2.332 178.440 175.900 0.348 0.000 1.152 152 Y CA 1.803 60.005 58.100 0.169 0.000 1.136 152 Y CB -0.276 38.148 38.460 -0.059 0.000 0.975 152 Y HN 0.093 nan 8.280 nan 0.000 0.498 153 W N 0.848 122.362 121.300 0.355 0.000 2.318 153 W HA -0.237 4.423 4.660 -0.000 0.000 0.313 153 W C 2.752 179.349 176.519 0.129 0.000 1.221 153 W CA 1.791 59.282 57.345 0.243 0.000 1.266 153 W CB -1.355 28.217 29.460 0.187 0.000 1.150 153 W HN 0.173 nan 8.180 nan 0.000 0.496 154 R N 0.511 121.212 120.500 0.335 0.000 2.073 154 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 154 R C 1.541 177.887 176.300 0.077 0.000 1.134 154 R CA 2.153 58.359 56.100 0.176 0.000 0.952 154 R CB -0.519 29.862 30.300 0.136 0.000 0.850 154 R HN -0.047 nan 8.270 nan 0.000 0.433 155 D N -0.749 119.672 120.400 0.034 0.000 2.317 155 D HA -0.077 4.563 4.640 -0.000 0.000 0.211 155 D C 0.914 177.017 176.300 -0.328 0.000 0.966 155 D CA 0.889 54.811 54.000 -0.130 0.000 0.876 155 D CB 0.070 40.777 40.800 -0.155 0.000 0.927 155 D HN 0.250 nan 8.370 nan 0.000 0.519 156 F N -0.021 119.804 119.950 -0.208 0.000 2.695 156 F HA 0.200 4.728 4.527 0.001 0.000 0.303 156 F C 0.686 176.447 175.800 -0.066 0.000 1.091 156 F CA -0.686 57.179 58.000 -0.224 0.000 1.300 156 F CB 0.309 39.013 39.000 -0.492 0.000 1.071 156 F HN -0.163 nan 8.300 nan 0.000 0.578 157 L N 3.814 125.097 121.223 0.099 0.000 2.525 157 L HA 0.069 4.409 4.340 -0.000 0.000 0.278 157 L C -1.682 175.208 176.870 0.032 0.000 1.218 157 L CA -0.801 54.085 54.840 0.078 0.000 0.878 157 L CB 0.194 42.283 42.059 0.050 0.000 1.127 157 L HN -0.137 nan 8.230 nan 0.000 0.492 158 P HA 0.077 nan 4.420 nan 0.000 0.236 158 P C 0.334 177.685 177.300 0.084 0.000 1.749 158 P CA -0.100 63.030 63.100 0.050 0.000 0.994 158 P CB 0.328 32.045 31.700 0.028 0.000 1.599 159 E N 0.682 120.965 120.200 0.137 0.000 2.047 159 E HA -0.048 4.302 4.350 -0.000 0.000 0.191 159 E C 0.106 176.789 176.600 0.139 0.000 0.987 159 E CA 0.887 57.386 56.400 0.165 0.000 0.799 159 E CB 0.082 29.942 29.700 0.266 0.000 0.752 159 E HN 0.304 nan 8.360 nan 0.000 0.449 160 I N 1.325 121.987 120.570 0.153 0.000 2.466 160 I HA 0.315 4.485 4.170 -0.000 0.000 0.289 160 I C -0.745 175.326 176.117 -0.076 0.000 1.026 160 I CA -0.653 60.686 61.300 0.066 0.000 1.078 160 I CB 2.137 40.235 38.000 0.163 0.000 1.249 160 I HN -0.019 nan 8.210 nan 0.000 0.429 161 I N 7.974 128.466 120.570 -0.130 0.000 2.354 161 I HA 0.336 4.506 4.170 -0.000 0.000 0.286 161 I C -2.028 173.887 176.117 -0.337 0.000 1.007 161 I CA -1.724 59.457 61.300 -0.197 0.000 1.167 161 I CB 1.617 39.573 38.000 -0.073 0.000 1.320 161 I HN 0.313 nan 8.210 nan 0.000 0.458 162 P HA 0.186 nan 4.420 nan 0.000 0.274 162 P C -0.268 176.817 177.300 -0.357 0.000 1.237 162 P CA -0.230 62.465 63.100 -0.674 0.000 0.793 162 P CB 0.885 31.747 31.700 -1.397 0.000 0.977 163 T N -2.234 112.176 114.554 -0.240 0.000 2.852 163 T HA 0.136 4.486 4.350 -0.000 0.000 0.281 163 T C 1.299 175.934 174.700 -0.109 0.000 0.993 163 T CA -0.385 61.622 62.100 -0.154 0.000 0.933 163 T CB 0.700 69.515 68.868 -0.087 0.000 1.187 163 T HN 0.485 nan 8.240 nan 0.000 0.559 164 Q N -0.208 119.530 119.800 -0.103 0.000 2.079 164 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 164 Q C 2.199 178.268 176.000 0.116 0.000 0.974 164 Q CA 1.643 57.406 55.803 -0.066 0.000 0.840 164 Q CB -0.151 28.526 28.738 -0.102 0.000 0.898 164 Q HN 0.883 nan 8.270 nan 0.000 0.430 165 E N 0.016 120.272 120.200 0.094 0.000 2.038 165 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 165 E C 2.015 178.712 176.600 0.161 0.000 1.000 165 E CA 1.575 58.054 56.400 0.131 0.000 0.803 165 E CB -0.106 29.648 29.700 0.090 0.000 0.750 165 E HN 0.432 nan 8.360 nan 0.000 0.448 166 M N -0.317 119.364 119.600 0.134 0.000 2.108 166 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 166 M C 2.295 178.823 176.300 0.379 0.000 1.066 166 M CA 1.739 57.171 55.300 0.221 0.000 1.107 166 M CB -0.561 32.121 32.600 0.136 0.000 1.356 166 M HN 0.253 nan 8.290 nan 0.000 0.406 167 Y N 1.307 121.720 120.300 0.188 0.000 2.114 167 Y HA -0.253 4.297 4.550 -0.000 0.000 0.282 167 Y C 1.922 177.977 175.900 0.259 0.000 1.165 167 Y CA 1.735 60.006 58.100 0.285 0.000 1.148 167 Y CB -0.242 38.294 38.460 0.127 0.000 0.972 167 Y HN 0.084 nan 8.280 nan 0.000 0.504 168 L N 0.224 121.672 121.223 0.375 0.000 2.046 168 L HA -0.265 4.075 4.340 -0.000 0.000 0.208 168 L C 2.119 179.046 176.870 0.095 0.000 1.077 168 L CA 1.371 56.361 54.840 0.251 0.000 0.747 168 L CB -0.644 41.594 42.059 0.299 0.000 0.896 168 L HN 0.312 nan 8.230 nan 0.000 0.432 169 N N -0.408 118.359 118.700 0.111 0.000 2.188 169 N HA -0.189 4.551 4.740 -0.000 0.000 0.184 169 N C 1.818 177.332 175.510 0.006 0.000 1.018 169 N CA 1.102 54.190 53.050 0.063 0.000 0.858 169 N CB -0.239 38.298 38.487 0.084 0.000 0.989 169 N HN 0.267 nan 8.380 nan 0.000 0.426 170 M N 0.914 120.517 119.600 0.004 0.000 2.086 170 M HA -0.087 4.393 4.480 -0.000 0.000 0.261 170 M C 1.693 177.900 176.300 -0.155 0.000 1.067 170 M CA 1.260 56.491 55.300 -0.115 0.000 1.116 170 M CB -0.445 32.071 32.600 -0.140 0.000 1.348 170 M HN -0.123 nan 8.290 nan 0.000 0.407 171 V N 0.930 120.714 119.914 -0.216 0.000 2.407 171 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 171 V C 2.713 178.762 176.094 -0.075 0.000 1.055 171 V CA 1.420 63.617 62.300 -0.173 0.000 1.049 171 V CB -0.709 30.989 31.823 -0.209 0.000 0.662 171 V HN 0.485 nan 8.190 nan 0.000 0.455 172 M N -0.335 119.234 119.600 -0.052 0.000 2.149 172 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 172 M C 2.043 178.321 176.300 -0.036 0.000 1.064 172 M CA 1.656 56.937 55.300 -0.033 0.000 1.102 172 M CB -1.198 31.393 32.600 -0.014 0.000 1.369 172 M HN 0.482 nan 8.290 nan 0.000 0.408 173 N N -0.083 118.586 118.700 -0.052 0.000 2.124 173 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 173 N C 1.723 177.194 175.510 -0.065 0.000 1.045 173 N CA 0.966 53.980 53.050 -0.060 0.000 0.846 173 N CB -0.265 38.175 38.487 -0.077 0.000 1.020 173 N HN 0.341 nan 8.380 nan 0.000 0.432 174 K N 0.476 120.827 120.400 -0.081 0.000 2.044 174 K HA -0.098 4.222 4.320 -0.000 0.000 0.210 174 K C 1.432 178.017 176.600 -0.025 0.000 1.049 174 K CA 1.760 58.002 56.287 -0.075 0.000 0.927 174 K CB 0.048 32.497 32.500 -0.086 0.000 0.713 174 K HN 0.136 nan 8.250 nan 0.000 0.443 175 T N -1.335 113.226 114.554 0.011 0.000 3.034 175 T HA 0.078 4.428 4.350 -0.000 0.000 0.248 175 T C 1.620 176.419 174.700 0.165 0.000 1.040 175 T CA 0.525 62.682 62.100 0.094 0.000 1.107 175 T CB 0.392 69.337 68.868 0.128 0.000 0.932 175 T HN 0.417 nan 8.240 nan 0.000 0.474 176 G N 1.239 110.082 108.800 0.072 0.000 2.471 176 G HA2 0.053 4.013 3.960 -0.000 0.000 0.219 176 G HA3 0.053 4.013 3.960 -0.000 0.000 0.219 176 G C 1.642 176.603 174.900 0.102 0.000 1.125 176 G CA 0.802 45.956 45.100 0.090 0.000 0.775 176 G HN 0.522 nan 8.290 nan 0.000 0.548 177 G N 1.377 110.194 108.800 0.028 0.000 2.599 177 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.219 177 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.219 177 G C 1.728 176.598 174.900 -0.050 0.000 1.193 177 G CA 0.946 46.028 45.100 -0.030 0.000 0.778 177 G HN 0.411 nan 8.290 nan 0.000 0.589 178 L N -0.941 120.233 121.223 -0.082 0.000 2.093 178 L HA 0.043 4.383 4.340 -0.000 0.000 0.208 178 L C 2.810 179.550 176.870 -0.217 0.000 1.085 178 L CA 0.607 55.336 54.840 -0.185 0.000 0.755 178 L CB -0.382 41.507 42.059 -0.285 0.000 0.904 178 L HN 0.166 nan 8.230 nan 0.000 0.435 179 F N 0.152 120.036 119.950 -0.110 0.000 2.075 179 F HA -0.184 4.343 4.527 -0.000 0.000 0.297 179 F C 2.812 178.581 175.800 -0.050 0.000 1.113 179 F CA 1.402 59.347 58.000 -0.090 0.000 1.218 179 F CB -0.400 38.536 39.000 -0.106 0.000 0.984 179 F HN -0.111 nan 8.300 nan 0.000 0.472 180 R N -0.243 120.338 120.500 0.135 0.000 2.096 180 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 180 R C 2.129 178.446 176.300 0.029 0.000 1.127 180 R CA 1.273 57.416 56.100 0.071 0.000 0.968 180 R CB -0.820 29.506 30.300 0.043 0.000 0.861 180 R HN 0.236 nan 8.270 nan 0.000 0.440 181 L N 0.798 122.014 121.223 -0.012 0.000 2.017 181 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 181 L C 1.881 178.748 176.870 -0.004 0.000 1.073 181 L CA 2.018 56.841 54.840 -0.027 0.000 0.745 181 L CB -0.871 41.138 42.059 -0.084 0.000 0.894 181 L HN 0.052 nan 8.230 nan 0.000 0.432 182 T N -0.120 114.421 114.554 -0.023 0.000 2.746 182 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 182 T C 1.841 176.556 174.700 0.025 0.000 1.039 182 T CA 1.835 63.928 62.100 -0.011 0.000 1.142 182 T CB -0.422 68.414 68.868 -0.054 0.000 0.866 182 T HN 0.331 nan 8.240 nan 0.000 0.444 183 L N 0.788 122.040 121.223 0.048 0.000 2.109 183 L HA 0.069 4.409 4.340 -0.000 0.000 0.207 183 L C 2.498 179.404 176.870 0.061 0.000 1.086 183 L CA 1.546 56.430 54.840 0.073 0.000 0.760 183 L CB -0.246 41.882 42.059 0.114 0.000 0.910 183 L HN 0.042 nan 8.230 nan 0.000 0.437 184 R N -0.852 119.678 120.500 0.051 0.000 2.115 184 R HA -0.069 4.271 4.340 -0.000 0.000 0.230 184 R C 2.221 178.543 176.300 0.038 0.000 1.111 184 R CA 1.381 57.507 56.100 0.044 0.000 0.976 184 R CB -0.445 29.877 30.300 0.037 0.000 0.870 184 R HN 0.365 nan 8.270 nan 0.000 0.445 185 L N 0.179 121.424 121.223 0.036 0.000 2.017 185 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 185 L C 2.528 179.418 176.870 0.032 0.000 1.073 185 L CA 1.430 56.291 54.840 0.034 0.000 0.745 185 L CB -0.324 41.758 42.059 0.038 0.000 0.894 185 L HN 0.228 nan 8.230 nan 0.000 0.432 186 M N -0.788 118.833 119.600 0.035 0.000 2.117 186 M HA -0.208 4.272 4.480 -0.000 0.000 0.262 186 M C 2.103 178.422 176.300 0.032 0.000 1.065 186 M CA 1.672 56.992 55.300 0.033 0.000 1.114 186 M CB -0.339 32.283 32.600 0.037 0.000 1.361 186 M HN 0.207 nan 8.290 nan 0.000 0.408 187 E N 0.186 120.408 120.200 0.037 0.000 2.150 187 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 187 E C 1.990 178.608 176.600 0.029 0.000 0.985 187 E CA 1.104 57.525 56.400 0.035 0.000 0.814 187 E CB -0.067 29.660 29.700 0.044 0.000 0.752 187 E HN 0.502 nan 8.360 nan 0.000 0.466 188 A N 0.589 123.427 122.820 0.029 0.000 2.067 188 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 188 A C 1.968 179.567 177.584 0.025 0.000 1.156 188 A CA 0.648 52.701 52.037 0.026 0.000 0.683 188 A CB -0.120 18.896 19.000 0.025 0.000 0.808 188 A HN 0.120 nan 8.150 nan 0.000 0.455 189 L N -0.617 120.621 121.223 0.025 0.000 2.554 189 L HA 0.109 4.449 4.340 -0.000 0.000 0.225 189 L C 1.243 178.125 176.870 0.020 0.000 1.104 189 L CA -0.021 54.834 54.840 0.024 0.000 0.866 189 L CB 0.030 42.104 42.059 0.025 0.000 1.047 189 L HN 0.290 nan 8.230 nan 0.000 0.468 190 S N 2.347 118.058 115.700 0.018 0.000 2.629 190 S HA 0.023 4.493 4.470 -0.000 0.000 0.302 190 S C -1.143 173.463 174.600 0.010 0.000 1.244 190 S CA -0.966 57.242 58.200 0.013 0.000 1.098 190 S CB 0.413 63.619 63.200 0.010 0.000 0.858 190 S HN 0.114 nan 8.310 nan 0.000 0.502 191 P HA 0.116 nan 4.420 nan 0.000 0.253 191 P C -0.299 177.003 177.300 0.003 0.000 1.281 191 P CA -0.076 63.028 63.100 0.007 0.000 0.792 191 P CB 0.059 31.762 31.700 0.006 0.000 1.193 192 S N -0.463 115.237 115.700 0.001 0.000 2.687 192 S HA 0.314 4.784 4.470 -0.000 0.000 0.283 192 S C 0.485 175.082 174.600 -0.006 0.000 1.170 192 S CA -0.409 57.788 58.200 -0.005 0.000 1.008 192 S CB 1.235 64.429 63.200 -0.010 0.000 1.026 192 S HN 0.100 nan 8.310 nan 0.000 0.541 198 S N 0.763 116.612 115.700 0.248 0.000 2.566 198 S HA 0.086 4.556 4.470 -0.000 0.000 0.280 198 S C 1.030 175.811 174.600 0.302 0.000 1.343 198 S CA -0.507 57.812 58.200 0.198 0.000 1.036 198 S CB 0.157 63.442 63.200 0.141 0.000 0.866 198 S HN 0.506 nan 8.310 nan 0.000 0.526 199 L N 4.693 126.049 121.223 0.223 0.000 2.628 199 L HA 0.133 4.473 4.340 -0.000 0.000 0.229 199 L C 1.739 178.766 176.870 0.262 0.000 1.137 199 L CA -0.111 54.891 54.840 0.269 0.000 0.909 199 L CB -0.076 42.107 42.059 0.207 0.000 1.137 199 L HN 0.555 nan 8.230 nan 0.000 0.470 200 V N 1.184 121.207 119.914 0.181 0.000 2.287 200 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 200 V C -0.152 176.001 176.094 0.099 0.000 1.053 200 V CA 2.074 64.451 62.300 0.128 0.000 1.027 200 V CB -1.107 30.769 31.823 0.089 0.000 0.646 200 V HN 0.363 nan 8.190 nan 0.000 0.447 201 P HA -0.193 nan 4.420 nan 0.000 0.215 201 P C 1.710 179.000 177.300 -0.017 0.000 1.153 201 P CA 1.488 64.612 63.100 0.041 0.000 0.853 201 P CB -0.132 31.631 31.700 0.105 0.000 0.788 202 F N -0.151 119.781 119.950 -0.030 0.000 2.102 202 F HA -0.166 4.361 4.527 0.000 0.000 0.298 202 F C 1.991 177.749 175.800 -0.069 0.000 1.105 202 F CA 1.267 59.236 58.000 -0.053 0.000 1.239 202 F CB -0.874 38.166 39.000 0.067 0.000 0.991 202 F HN -0.245 nan 8.300 nan 0.000 0.474 203 I N 0.890 121.428 120.570 -0.052 0.000 2.394 203 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 203 I C 1.984 177.937 176.117 -0.273 0.000 1.136 203 I CA 1.514 62.734 61.300 -0.133 0.000 1.425 203 I CB -0.841 37.239 38.000 0.134 0.000 1.079 203 I HN 0.206 nan 8.210 nan 0.000 0.425 204 N N -0.376 118.208 118.700 -0.194 0.000 2.120 204 N HA -0.206 4.534 4.740 -0.000 0.000 0.188 204 N C 1.764 177.093 175.510 -0.302 0.000 1.024 204 N CA 1.040 53.971 53.050 -0.198 0.000 0.852 204 N CB -0.160 38.258 38.487 -0.116 0.000 1.003 204 N HN 0.199 nan 8.380 nan 0.000 0.424 205 L N 0.808 121.811 121.223 -0.367 0.000 2.083 205 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 205 L C 1.793 178.388 176.870 -0.458 0.000 1.083 205 L CA 1.232 55.837 54.840 -0.391 0.000 0.752 205 L CB -0.520 41.261 42.059 -0.462 0.000 0.899 205 L HN 0.149 nan 8.230 nan 0.000 0.433 206 L N -0.183 120.657 121.223 -0.637 0.000 2.042 206 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 206 L C 2.471 178.893 176.870 -0.747 0.000 1.076 206 L CA 2.061 56.504 54.840 -0.662 0.000 0.749 206 L CB -1.674 39.943 42.059 -0.736 0.000 0.893 206 L HN 0.372 nan 8.230 nan 0.000 0.432 207 G N -0.800 107.423 108.800 -0.961 0.000 2.418 207 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 207 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 207 G C 1.684 176.407 174.900 -0.295 0.000 1.158 207 G CA 1.040 45.609 45.100 -0.884 0.000 0.771 207 G HN 0.416 nan 8.290 nan 0.000 0.545 208 I N 0.415 120.851 120.570 -0.222 0.000 2.202 208 I HA -0.119 4.051 4.170 -0.000 0.000 0.242 208 I C 2.681 178.759 176.117 -0.064 0.000 1.091 208 I CA 0.780 62.035 61.300 -0.075 0.000 1.368 208 I CB -0.256 37.715 38.000 -0.049 0.000 1.058 208 I HN 0.129 nan 8.210 nan 0.000 0.410 209 I N -0.062 120.424 120.570 -0.141 0.000 2.208 209 I HA -0.373 3.797 4.170 -0.000 0.000 0.245 209 I C 2.655 178.713 176.117 -0.098 0.000 1.097 209 I CA 1.798 63.017 61.300 -0.135 0.000 1.363 209 I CB -0.498 37.399 38.000 -0.171 0.000 1.051 209 I HN 0.220 nan 8.210 nan 0.000 0.413 210 Y N 1.404 121.594 120.300 -0.184 0.000 2.128 210 Y HA -0.379 4.171 4.550 -0.000 0.000 0.284 210 Y C 2.719 178.611 175.900 -0.014 0.000 1.154 210 Y CA 2.175 60.219 58.100 -0.092 0.000 1.149 210 Y CB -0.201 38.214 38.460 -0.076 0.000 0.976 210 Y HN 0.125 nan 8.280 nan 0.000 0.505 211 Q N 0.541 120.439 119.800 0.163 0.000 2.079 211 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 211 Q C 2.059 178.112 176.000 0.089 0.000 0.974 211 Q CA 2.160 58.062 55.803 0.164 0.000 0.840 211 Q CB -0.457 28.409 28.738 0.213 0.000 0.898 211 Q HN 0.692 nan 8.270 nan 0.000 0.430 212 I N -0.227 120.367 120.570 0.040 0.000 2.226 212 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 212 I C 2.526 178.603 176.117 -0.067 0.000 1.100 212 I CA 1.288 62.551 61.300 -0.063 0.000 1.374 212 I CB -0.330 37.469 38.000 -0.335 0.000 1.057 212 I HN 0.188 nan 8.210 nan 0.000 0.413 213 R N 1.017 121.446 120.500 -0.118 0.000 2.081 213 R HA -0.233 4.107 4.340 -0.000 0.000 0.235 213 R C 2.010 178.271 176.300 -0.066 0.000 1.131 213 R CA 2.119 58.169 56.100 -0.084 0.000 0.960 213 R CB -0.248 29.953 30.300 -0.165 0.000 0.856 213 R HN 0.276 nan 8.270 nan 0.000 0.436 214 D N 0.402 120.684 120.400 -0.197 0.000 2.092 214 D HA -0.178 4.462 4.640 -0.000 0.000 0.193 214 D C 1.228 177.522 176.300 -0.009 0.000 0.994 214 D CA 1.796 55.697 54.000 -0.165 0.000 0.828 214 D CB -0.227 40.424 40.800 -0.248 0.000 0.963 214 D HN 0.210 nan 8.370 nan 0.000 0.450 215 D N -1.116 119.320 120.400 0.061 0.000 2.117 215 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 215 D C 1.782 178.144 176.300 0.104 0.000 0.987 215 D CA 0.809 54.879 54.000 0.116 0.000 0.829 215 D CB -0.617 40.303 40.800 0.201 0.000 0.961 215 D HN 0.358 nan 8.370 nan 0.000 0.460 216 Y N 1.326 121.618 120.300 -0.014 0.000 2.114 216 Y HA -0.152 4.399 4.550 0.001 0.000 0.284 216 Y C 2.128 178.018 175.900 -0.018 0.000 1.143 216 Y CA 1.415 59.502 58.100 -0.020 0.000 1.135 216 Y CB -0.499 37.924 38.460 -0.062 0.000 0.980 216 Y HN -0.087 nan 8.280 nan 0.000 0.499 217 L N 0.595 121.771 121.223 -0.079 0.000 2.131 217 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 217 L C 2.535 179.340 176.870 -0.108 0.000 1.092 217 L CA 1.452 56.203 54.840 -0.149 0.000 0.759 217 L CB -0.799 41.235 42.059 -0.042 0.000 0.903 217 L HN 0.404 nan 8.230 nan 0.000 0.435 218 N N 0.835 119.505 118.700 -0.051 0.000 2.149 218 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 218 N C 1.798 177.299 175.510 -0.014 0.000 1.019 218 N CA 1.508 54.555 53.050 -0.006 0.000 0.857 218 N CB 0.093 38.587 38.487 0.011 0.000 0.997 218 N HN 0.367 nan 8.380 nan 0.000 0.426 219 L N -0.085 121.096 121.223 -0.071 0.000 2.298 219 L HA 0.036 4.376 4.340 -0.000 0.000 0.209 219 L C 2.334 179.150 176.870 -0.089 0.000 1.084 219 L CA 0.441 55.251 54.840 -0.051 0.000 0.816 219 L CB -0.183 41.837 42.059 -0.066 0.000 0.967 219 L HN -0.009 nan 8.230 nan 0.000 0.460 220 K N 0.472 120.703 120.400 -0.282 0.000 2.167 220 K HA -0.106 4.214 4.320 -0.000 0.000 0.203 220 K C 1.450 177.958 176.600 -0.154 0.000 1.052 220 K CA 1.107 57.201 56.287 -0.322 0.000 0.956 220 K CB -0.040 32.039 32.500 -0.702 0.000 0.735 220 K HN 0.097 nan 8.250 nan 0.000 0.451 221 D N -0.829 119.519 120.400 -0.087 0.000 2.269 221 D HA -0.095 4.545 4.640 -0.000 0.000 0.208 221 D C 1.245 177.555 176.300 0.017 0.000 0.963 221 D CA 0.603 54.587 54.000 -0.025 0.000 0.864 221 D CB -0.025 40.785 40.800 0.016 0.000 0.936 221 D HN 0.196 nan 8.370 nan 0.000 0.505 222 F N 0.965 120.854 119.950 -0.101 0.000 2.387 222 F HA 0.062 4.589 4.527 -0.001 0.000 0.294 222 F C 2.134 177.876 175.800 -0.097 0.000 1.093 222 F CA 0.668 58.608 58.000 -0.101 0.000 1.420 222 F CB 0.122 39.081 39.000 -0.069 0.000 1.086 222 F HN -0.178 nan 8.300 nan 0.000 0.531 223 Q N -0.248 119.501 119.800 -0.085 0.000 2.378 223 Q HA -0.056 4.284 4.340 -0.000 0.000 0.205 223 Q C 1.346 177.242 176.000 -0.175 0.000 0.954 223 Q CA 1.007 56.719 55.803 -0.150 0.000 0.901 223 Q CB 0.028 28.713 28.738 -0.088 0.000 0.981 223 Q HN 0.465 nan 8.270 nan 0.000 0.483 224 M N -0.692 118.813 119.600 -0.158 0.000 2.356 224 M HA 0.222 4.702 4.480 -0.000 0.000 0.262 224 M C -0.217 175.994 176.300 -0.149 0.000 1.097 224 M CA -0.185 55.038 55.300 -0.130 0.000 0.991 224 M CB 1.447 33.992 32.600 -0.091 0.000 1.450 224 M HN -0.037 nan 8.290 nan 0.000 0.495 231 A N 1.335 124.047 122.820 -0.180 0.000 2.687 231 A HA -0.261 4.059 4.320 -0.000 0.000 0.299 231 A C 1.315 178.789 177.584 -0.184 0.000 1.497 231 A CA 1.037 52.899 52.037 -0.292 0.000 0.751 231 A CB -1.729 16.829 19.000 -0.737 0.000 1.048 231 A HN 0.454 nan 8.150 nan 0.000 0.464 232 E N -0.028 120.142 120.200 -0.050 0.000 2.209 232 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 232 E C 1.290 177.868 176.600 -0.038 0.000 0.993 232 E CA 1.513 57.887 56.400 -0.042 0.000 0.819 232 E CB -0.116 29.565 29.700 -0.032 0.000 0.745 232 E HN 0.808 nan 8.360 nan 0.000 0.477 233 D N 0.153 120.538 120.400 -0.025 0.000 2.182 233 D HA -0.139 4.501 4.640 -0.000 0.000 0.201 233 D C 1.978 178.269 176.300 -0.015 0.000 0.986 233 D CA 0.661 54.661 54.000 -0.000 0.000 0.847 233 D CB -0.187 40.625 40.800 0.020 0.000 0.942 233 D HN 0.283 nan 8.370 nan 0.000 0.467 234 I N 0.331 120.869 120.570 -0.053 0.000 2.252 234 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 234 I C 2.165 178.253 176.117 -0.048 0.000 1.102 234 I CA 1.001 62.267 61.300 -0.057 0.000 1.385 234 I CB -0.385 37.556 38.000 -0.097 0.000 1.064 234 I HN -0.039 nan 8.210 nan 0.000 0.414 235 T N -0.050 114.469 114.554 -0.059 0.000 2.788 235 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 235 T C 1.774 176.460 174.700 -0.023 0.000 1.044 235 T CA 1.450 63.525 62.100 -0.041 0.000 1.139 235 T CB -0.234 68.609 68.868 -0.042 0.000 0.867 235 T HN 0.433 nan 8.240 nan 0.000 0.454 236 E N 0.374 120.565 120.200 -0.015 0.000 2.358 236 E HA 0.053 4.403 4.350 -0.000 0.000 0.195 236 E C 1.484 178.089 176.600 0.008 0.000 1.010 236 E CA 0.550 56.949 56.400 -0.001 0.000 0.856 236 E CB -0.190 29.516 29.700 0.011 0.000 0.795 236 E HN 0.518 nan 8.360 nan 0.000 0.504 237 G N 2.213 111.016 108.800 0.006 0.000 2.143 237 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.248 237 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.248 237 G C 0.136 175.063 174.900 0.044 0.000 0.991 237 G CA 0.510 45.618 45.100 0.013 0.000 0.689 237 G HN 0.320 nan 8.290 nan 0.000 0.522 238 K N 0.296 120.731 120.400 0.057 0.000 2.484 238 K HA 0.267 4.587 4.320 -0.000 0.000 0.280 238 K C 0.858 177.532 176.600 0.124 0.000 1.013 238 K CA -0.535 55.815 56.287 0.104 0.000 1.029 238 K CB 0.057 32.620 32.500 0.104 0.000 0.902 238 K HN 0.021 nan 8.250 nan 0.000 0.481 239 L N 5.300 126.640 121.223 0.194 0.000 2.391 239 L HA 0.044 4.384 4.340 -0.000 0.000 0.249 239 L C 0.437 177.461 176.870 0.258 0.000 1.308 239 L CA 0.446 55.398 54.840 0.187 0.000 1.209 239 L CB -1.238 40.965 42.059 0.240 0.000 1.401 239 L HN 0.695 nan 8.230 nan 0.000 0.416 240 S N -0.481 115.328 115.700 0.182 0.000 2.600 240 S HA 0.105 4.575 4.470 -0.000 0.000 0.265 240 S C 1.233 175.861 174.600 0.046 0.000 1.325 240 S CA -0.406 57.925 58.200 0.220 0.000 1.002 240 S CB 0.767 64.057 63.200 0.150 0.000 0.921 240 S HN 0.384 nan 8.310 nan 0.000 0.554 241 F N 2.371 122.177 119.950 -0.239 0.000 2.095 241 F HA 0.072 4.598 4.527 -0.000 0.000 0.298 241 F C -1.103 174.548 175.800 -0.249 0.000 1.104 241 F CA 1.444 59.083 58.000 -0.602 0.000 1.232 241 F CB -1.263 37.379 39.000 -0.597 0.000 0.987 241 F HN 0.479 nan 8.300 nan 0.000 0.475 242 P HA -0.164 nan 4.420 nan 0.000 0.217 242 P C 1.970 179.248 177.300 -0.036 0.000 1.151 242 P CA 1.344 64.489 63.100 0.075 0.000 0.828 242 P CB -0.055 31.721 31.700 0.126 0.000 0.788 243 I N -1.052 119.489 120.570 -0.048 0.000 2.286 243 I HA -0.147 4.023 4.170 -0.000 0.000 0.248 243 I C 2.206 178.239 176.117 -0.140 0.000 1.115 243 I CA 1.444 62.703 61.300 -0.068 0.000 1.392 243 I CB -1.366 36.614 38.000 -0.034 0.000 1.065 243 I HN -0.129 nan 8.210 nan 0.000 0.418 244 V N 0.796 120.577 119.914 -0.222 0.000 2.343 244 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 244 V C 2.636 178.529 176.094 -0.335 0.000 1.051 244 V CA 2.019 64.141 62.300 -0.296 0.000 1.036 244 V CB -1.000 30.576 31.823 -0.411 0.000 0.654 244 V HN 0.500 nan 8.190 nan 0.000 0.451 245 H N 0.811 119.580 119.070 -0.502 0.000 2.293 245 H HA -0.157 4.399 4.556 -0.000 0.000 0.300 245 H C 2.275 177.446 175.328 -0.262 0.000 1.082 245 H CA 2.116 57.877 56.048 -0.478 0.000 1.308 245 H CB -0.080 29.326 29.762 -0.594 0.000 1.375 245 H HN 0.365 nan 8.280 nan 0.000 0.495 246 A N 1.469 124.205 122.820 -0.140 0.000 1.883 246 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 246 A C 2.939 180.468 177.584 -0.092 0.000 1.186 246 A CA 1.628 53.594 52.037 -0.118 0.000 0.624 246 A CB -0.996 17.968 19.000 -0.060 0.000 0.822 246 A HN 0.454 nan 8.150 nan 0.000 0.444 247 L N -0.399 120.759 121.223 -0.109 0.000 2.093 247 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 247 L C 2.210 179.112 176.870 0.054 0.000 1.085 247 L CA 1.160 55.971 54.840 -0.049 0.000 0.755 247 L CB -0.520 41.464 42.059 -0.124 0.000 0.904 247 L HN 0.420 nan 8.230 nan 0.000 0.435 248 N N -0.508 118.134 118.700 -0.096 0.000 2.354 248 N HA -0.138 4.602 4.740 -0.000 0.000 0.179 248 N C 1.751 177.179 175.510 -0.136 0.000 1.021 248 N CA 0.979 53.953 53.050 -0.126 0.000 0.887 248 N CB -0.062 38.303 38.487 -0.204 0.000 0.974 248 N HN 0.255 nan 8.380 nan 0.000 0.437 249 F N 2.447 122.174 119.950 -0.371 0.000 2.084 249 F HA -0.190 4.337 4.527 0.000 0.000 0.296 249 F C 2.625 178.322 175.800 -0.171 0.000 1.111 249 F CA 1.783 59.575 58.000 -0.346 0.000 1.224 249 F CB -0.530 38.171 39.000 -0.498 0.000 0.991 249 F HN 0.016 nan 8.300 nan 0.000 0.471 250 T N -1.347 113.368 114.554 0.269 0.000 2.746 250 T HA -0.260 4.090 4.350 -0.000 0.000 0.267 250 T C 1.953 176.660 174.700 0.012 0.000 1.039 250 T CA 1.621 63.842 62.100 0.202 0.000 1.142 250 T CB -0.619 68.394 68.868 0.242 0.000 0.866 250 T HN 0.343 nan 8.240 nan 0.000 0.444 251 K N 1.007 121.384 120.400 -0.038 0.000 1.978 251 K HA -0.142 4.178 4.320 -0.000 0.000 0.214 251 K C 2.517 178.994 176.600 -0.205 0.000 1.049 251 K CA 2.043 58.181 56.287 -0.248 0.000 0.939 251 K CB -0.906 31.440 32.500 -0.256 0.000 0.721 251 K HN 0.288 nan 8.250 nan 0.000 0.441 252 T N 1.176 115.607 114.554 -0.205 0.000 2.685 252 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 252 T C 1.237 175.791 174.700 -0.244 0.000 1.034 252 T CA 1.632 63.597 62.100 -0.224 0.000 1.149 252 T CB -0.090 68.618 68.868 -0.266 0.000 0.860 252 T HN 0.284 nan 8.240 nan 0.000 0.449 253 K N 0.411 120.629 120.400 -0.305 0.000 2.476 253 K HA 0.240 4.560 4.320 -0.000 0.000 0.196 253 K C 1.365 177.877 176.600 -0.147 0.000 1.025 253 K CA 0.345 56.470 56.287 -0.269 0.000 1.138 253 K CB 0.219 32.473 32.500 -0.409 0.000 0.860 253 K HN 0.431 nan 8.250 nan 0.000 0.515 254 G N 2.436 111.157 108.800 -0.133 0.000 2.233 254 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.270 254 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.270 254 G C -0.019 174.850 174.900 -0.052 0.000 1.011 254 G CA 0.238 45.281 45.100 -0.095 0.000 0.762 254 G HN 0.492 nan 8.290 nan 0.000 0.511 255 Q N 0.329 120.115 119.800 -0.023 0.000 3.026 255 Q HA 0.284 4.623 4.340 -0.000 0.000 0.258 255 Q C 1.711 177.739 176.000 0.047 0.000 1.388 255 Q CA 0.317 56.138 55.803 0.030 0.000 1.000 255 Q CB 0.032 28.820 28.738 0.084 0.000 1.634 255 Q HN 0.386 nan 8.270 nan 0.000 0.571 256 T N 1.098 115.660 114.554 0.014 0.000 2.624 256 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 256 T C 1.621 176.364 174.700 0.071 0.000 1.041 256 T CA 1.876 63.991 62.100 0.024 0.000 1.159 256 T CB 0.038 68.904 68.868 -0.003 0.000 0.863 256 T HN 0.468 nan 8.240 nan 0.000 0.434 257 E N 0.648 120.878 120.200 0.051 0.000 2.153 257 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 257 E C 2.258 178.895 176.600 0.062 0.000 0.988 257 E CA 1.232 57.662 56.400 0.050 0.000 0.811 257 E CB -0.263 29.456 29.700 0.033 0.000 0.746 257 E HN 0.333 nan 8.360 nan 0.000 0.466 258 Q N -0.946 118.899 119.800 0.076 0.000 2.046 258 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 258 Q C 1.965 178.012 176.000 0.079 0.000 0.975 258 Q CA 1.843 57.690 55.803 0.074 0.000 0.836 258 Q CB -0.661 28.132 28.738 0.093 0.000 0.896 258 Q HN 0.539 nan 8.270 nan 0.000 0.428 259 H N 0.596 119.672 119.070 0.010 0.000 2.265 259 H HA -0.127 4.429 4.556 0.000 0.000 0.295 259 H C 1.443 176.766 175.328 -0.007 0.000 1.084 259 H CA 2.187 58.233 56.048 -0.004 0.000 1.261 259 H CB -0.075 29.679 29.762 -0.014 0.000 1.360 259 H HN 0.223 nan 8.280 nan 0.000 0.487 260 N N 0.236 118.989 118.700 0.088 0.000 2.149 260 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 260 N C 1.911 177.407 175.510 -0.024 0.000 1.019 260 N CA 1.316 54.377 53.050 0.018 0.000 0.857 260 N CB -0.384 38.139 38.487 0.059 0.000 0.997 260 N HN 0.484 nan 8.380 nan 0.000 0.426 261 E N 0.936 121.131 120.200 -0.007 0.000 2.110 261 E HA -0.001 4.349 4.350 -0.000 0.000 0.193 261 E C 1.883 178.462 176.600 -0.036 0.000 0.988 261 E CA 0.661 57.054 56.400 -0.011 0.000 0.804 261 E CB -0.276 29.428 29.700 0.006 0.000 0.745 261 E HN 0.364 nan 8.360 nan 0.000 0.458 262 I N 0.038 120.569 120.570 -0.064 0.000 2.179 262 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 262 I C 2.269 178.327 176.117 -0.099 0.000 1.088 262 I CA 0.958 62.207 61.300 -0.084 0.000 1.357 262 I CB -0.277 37.650 38.000 -0.122 0.000 1.051 262 I HN 0.142 nan 8.210 nan 0.000 0.409 263 L N 0.052 121.190 121.223 -0.142 0.000 2.042 263 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 263 L C 2.754 179.587 176.870 -0.062 0.000 1.076 263 L CA 1.497 56.269 54.840 -0.115 0.000 0.749 263 L CB -0.592 41.389 42.059 -0.131 0.000 0.893 263 L HN 0.168 nan 8.230 nan 0.000 0.432 264 R N -0.098 120.374 120.500 -0.047 0.000 2.096 264 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 264 R C 2.267 178.552 176.300 -0.025 0.000 1.127 264 R CA 1.235 57.319 56.100 -0.028 0.000 0.968 264 R CB -0.286 30.004 30.300 -0.017 0.000 0.861 264 R HN 0.328 nan 8.270 nan 0.000 0.440 265 I N 0.574 121.128 120.570 -0.027 0.000 2.252 265 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 265 I C 2.060 178.161 176.117 -0.026 0.000 1.102 265 I CA 1.140 62.427 61.300 -0.022 0.000 1.385 265 I CB -0.162 37.828 38.000 -0.017 0.000 1.064 265 I HN 0.138 nan 8.210 nan 0.000 0.414 266 L N 0.180 121.383 121.223 -0.033 0.000 2.046 266 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 266 L C 2.431 179.286 176.870 -0.025 0.000 1.077 266 L CA 1.404 56.227 54.840 -0.029 0.000 0.747 266 L CB -0.527 41.513 42.059 -0.032 0.000 0.896 266 L HN 0.269 nan 8.230 nan 0.000 0.432 267 L N -0.651 120.556 121.223 -0.027 0.000 2.362 267 L HA -0.174 4.166 4.340 -0.000 0.000 0.219 267 L C 2.323 179.178 176.870 -0.025 0.000 1.134 267 L CA 0.596 55.420 54.840 -0.027 0.000 0.807 267 L CB -0.313 41.730 42.059 -0.027 0.000 0.927 267 L HN 0.297 nan 8.230 nan 0.000 0.447 268 L N -0.590 120.620 121.223 -0.022 0.000 2.291 268 L HA -0.061 4.279 4.340 -0.000 0.000 0.214 268 L C 0.691 177.550 176.870 -0.019 0.000 1.120 268 L CA 0.008 54.837 54.840 -0.018 0.000 0.799 268 L CB -0.156 41.895 42.059 -0.015 0.000 0.925 268 L HN 0.272 nan 8.230 nan 0.000 0.446 269 R N 0.454 120.941 120.500 -0.021 0.000 3.322 269 R HA -0.161 4.179 4.340 -0.000 0.000 0.253 269 R C 0.271 176.559 176.300 -0.019 0.000 0.987 269 R CA 0.720 56.808 56.100 -0.021 0.000 0.666 269 R CB -3.123 27.165 30.300 -0.021 0.000 1.072 269 R HN 0.221 nan 8.270 nan 0.000 0.447 270 T N -1.543 112.999 114.554 -0.021 0.000 2.909 270 T HA 0.385 4.735 4.350 -0.000 0.000 0.289 270 T C 1.006 175.692 174.700 -0.023 0.000 1.005 270 T CA 0.067 62.157 62.100 -0.017 0.000 1.084 270 T CB 0.858 69.719 68.868 -0.013 0.000 0.975 270 T HN 0.256 nan 8.240 nan 0.000 0.509 271 S N 2.375 118.069 115.700 -0.010 0.000 2.559 271 S HA 0.147 4.617 4.470 -0.000 0.000 0.226 271 S C 0.165 174.771 174.600 0.010 0.000 1.000 271 S CA -0.466 57.731 58.200 -0.005 0.000 0.948 271 S CB 0.103 63.311 63.200 0.013 0.000 0.870 271 S HN 0.806 nan 8.310 nan 0.000 0.497 272 D N 2.699 123.106 120.400 0.011 0.000 2.346 272 D HA 0.044 4.684 4.640 -0.000 0.000 0.260 272 D C 1.083 177.416 176.300 0.055 0.000 1.252 272 D CA 0.139 54.158 54.000 0.031 0.000 0.895 272 D CB 0.813 41.628 40.800 0.024 0.000 1.097 272 D HN 0.146 nan 8.370 nan 0.000 0.489 273 K N 3.660 124.119 120.400 0.099 0.000 2.074 273 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 273 K C 0.778 177.496 176.600 0.197 0.000 1.048 273 K CA 1.520 57.934 56.287 0.211 0.000 0.926 273 K CB 0.214 32.844 32.500 0.216 0.000 0.713 273 K HN 0.350 nan 8.250 nan 0.000 0.444 274 D N 0.726 121.191 120.400 0.109 0.000 2.117 274 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 274 D C 1.979 178.327 176.300 0.080 0.000 0.982 274 D CA 1.214 55.265 54.000 0.084 0.000 0.828 274 D CB -0.119 40.710 40.800 0.049 0.000 0.967 274 D HN 0.350 nan 8.370 nan 0.000 0.464 275 I N 0.566 121.173 120.570 0.061 0.000 2.315 275 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 275 I C 2.188 178.335 176.117 0.050 0.000 1.117 275 I CA 0.961 62.287 61.300 0.043 0.000 1.404 275 I CB -0.094 37.920 38.000 0.022 0.000 1.071 275 I HN -0.084 nan 8.210 nan 0.000 0.419 276 K N 0.877 121.313 120.400 0.061 0.000 2.057 276 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 276 K C 2.090 178.789 176.600 0.165 0.000 1.050 276 K CA 1.108 57.422 56.287 0.045 0.000 0.935 276 K CB -0.090 32.348 32.500 -0.104 0.000 0.715 276 K HN 0.213 nan 8.250 nan 0.000 0.439 277 L N 1.129 122.504 121.223 0.252 0.000 2.083 277 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 277 L C 2.512 179.459 176.870 0.128 0.000 1.083 277 L CA 1.266 56.236 54.840 0.217 0.000 0.752 277 L CB -0.331 41.811 42.059 0.137 0.000 0.899 277 L HN 0.179 nan 8.230 nan 0.000 0.433 278 K N 0.276 120.733 120.400 0.096 0.000 2.063 278 K HA -0.247 4.073 4.320 -0.000 0.000 0.208 278 K C 2.159 178.799 176.600 0.067 0.000 1.048 278 K CA 1.475 57.806 56.287 0.073 0.000 0.928 278 K CB -0.110 32.420 32.500 0.050 0.000 0.713 278 K HN 0.100 nan 8.250 nan 0.000 0.442 279 L N 1.547 122.802 121.223 0.054 0.000 2.056 279 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 279 L C 1.944 178.838 176.870 0.040 0.000 1.078 279 L CA 1.473 56.333 54.840 0.033 0.000 0.749 279 L CB -0.310 41.755 42.059 0.011 0.000 0.901 279 L HN 0.245 nan 8.230 nan 0.000 0.433 280 I N -0.934 119.674 120.570 0.064 0.000 2.361 280 I HA -0.308 3.862 4.170 -0.000 0.000 0.251 280 I C 2.492 178.629 176.117 0.034 0.000 1.133 280 I CA 1.055 62.385 61.300 0.050 0.000 1.413 280 I CB -0.182 37.875 38.000 0.095 0.000 1.073 280 I HN 0.430 nan 8.210 nan 0.000 0.424 281 Q N 0.392 120.248 119.800 0.094 0.000 2.124 281 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 281 Q C 2.357 178.467 176.000 0.183 0.000 0.977 281 Q CA 1.422 57.343 55.803 0.196 0.000 0.850 281 Q CB 0.031 28.916 28.738 0.243 0.000 0.901 281 Q HN 0.558 nan 8.270 nan 0.000 0.429 282 I N 0.082 120.711 120.570 0.100 0.000 2.252 282 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 282 I C 1.759 177.883 176.117 0.012 0.000 1.102 282 I CA 0.739 62.079 61.300 0.067 0.000 1.385 282 I CB -0.134 37.887 38.000 0.035 0.000 1.064 282 I HN 0.223 nan 8.210 nan 0.000 0.414 283 L N 0.363 121.575 121.223 -0.017 0.000 2.141 283 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 283 L C 2.367 179.174 176.870 -0.105 0.000 1.094 283 L CA 1.650 56.455 54.840 -0.058 0.000 0.763 283 L CB -0.852 41.186 42.059 -0.036 0.000 0.908 283 L HN 0.182 nan 8.230 nan 0.000 0.437 284 E N -0.939 119.173 120.200 -0.147 0.000 2.075 284 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 284 E C 2.027 178.402 176.600 -0.375 0.000 0.969 284 E CA 1.220 57.428 56.400 -0.320 0.000 0.815 284 E CB -0.157 29.243 29.700 -0.500 0.000 0.776 284 E HN 0.397 nan 8.360 nan 0.000 0.457 285 F N -0.062 119.872 119.950 -0.026 0.000 2.569 285 F HA 0.128 4.655 4.527 -0.000 0.000 0.295 285 F C 2.038 177.821 175.800 -0.029 0.000 1.115 285 F CA 0.754 58.742 58.000 -0.020 0.000 1.450 285 F CB 0.283 39.278 39.000 -0.008 0.000 1.107 285 F HN 0.089 nan 8.300 nan 0.000 0.563 286 D N -0.322 120.139 120.400 0.102 0.000 2.369 286 D HA -0.067 4.573 4.640 -0.000 0.000 0.231 286 D C 2.013 178.219 176.300 -0.157 0.000 0.967 286 D CA 1.827 55.848 54.000 0.035 0.000 0.905 286 D CB 0.079 40.914 40.800 0.058 0.000 1.044 286 D HN 0.253 nan 8.370 nan 0.000 0.487 287 T N -2.605 111.756 114.554 -0.322 0.000 2.990 287 T HA 0.111 4.461 4.350 -0.000 0.000 0.250 287 T C 0.924 175.289 174.700 -0.559 0.000 1.041 287 T CA 0.369 61.956 62.100 -0.854 0.000 1.010 287 T CB -0.212 68.270 68.868 -0.644 0.000 1.003 287 T HN 0.257 nan 8.240 nan 0.000 0.499 288 N N 0.497 119.041 118.700 -0.260 0.000 2.735 288 N HA -0.230 4.510 4.740 -0.000 0.000 0.248 288 N C 0.551 175.980 175.510 -0.135 0.000 1.083 288 N CA 0.371 53.330 53.050 -0.151 0.000 0.703 288 N CB -1.001 37.431 38.487 -0.091 0.000 1.005 288 N HN 0.431 nan 8.380 nan 0.000 0.550 289 S N -0.087 115.532 115.700 -0.135 0.000 2.399 289 S HA -0.072 4.398 4.470 -0.000 0.000 0.231 289 S C 1.863 176.456 174.600 -0.011 0.000 1.022 289 S CA 0.838 58.952 58.200 -0.144 0.000 0.983 289 S CB 0.099 63.318 63.200 0.032 0.000 0.803 289 S HN 0.366 nan 8.310 nan 0.000 0.480 290 L N 0.885 122.127 121.223 0.031 0.000 2.093 290 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 290 L C 2.755 179.735 176.870 0.183 0.000 1.085 290 L CA 1.125 56.065 54.840 0.166 0.000 0.755 290 L CB -0.638 41.471 42.059 0.085 0.000 0.904 290 L HN 0.316 nan 8.230 nan 0.000 0.435 291 A N -0.655 122.200 122.820 0.058 0.000 1.897 291 A HA -0.258 4.061 4.320 -0.000 0.000 0.215 291 A C 2.204 179.780 177.584 -0.013 0.000 1.181 291 A CA 1.175 53.220 52.037 0.014 0.000 0.620 291 A CB -0.851 18.147 19.000 -0.004 0.000 0.821 291 A HN 0.460 nan 8.150 nan 0.000 0.443 292 Y N 1.442 121.661 120.300 -0.136 0.000 2.207 292 Y HA -0.217 4.333 4.550 -0.000 0.000 0.287 292 Y C 2.507 178.378 175.900 -0.049 0.000 1.156 292 Y CA 2.365 60.371 58.100 -0.156 0.000 1.182 292 Y CB -0.518 37.638 38.460 -0.506 0.000 0.979 292 Y HN 0.308 nan 8.280 nan 0.000 0.521 293 T N 0.402 114.984 114.554 0.046 0.000 2.770 293 T HA -0.174 4.176 4.350 -0.000 0.000 0.263 293 T C 1.840 176.349 174.700 -0.318 0.000 1.039 293 T CA 1.566 63.660 62.100 -0.009 0.000 1.142 293 T CB -0.292 68.690 68.868 0.191 0.000 0.868 293 T HN 0.286 nan 8.240 nan 0.000 0.435 294 K N 1.391 121.521 120.400 -0.450 0.000 2.074 294 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 294 K C 2.323 178.714 176.600 -0.348 0.000 1.048 294 K CA 1.555 57.484 56.287 -0.595 0.000 0.926 294 K CB -0.222 32.047 32.500 -0.384 0.000 0.713 294 K HN 0.270 nan 8.250 nan 0.000 0.444 295 N N -0.194 118.352 118.700 -0.255 0.000 2.142 295 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 295 N C 1.885 177.248 175.510 -0.244 0.000 1.023 295 N CA 1.099 54.016 53.050 -0.222 0.000 0.852 295 N CB -0.142 38.228 38.487 -0.194 0.000 0.998 295 N HN 0.205 nan 8.380 nan 0.000 0.424 296 F N 1.765 121.449 119.950 -0.442 0.000 2.102 296 F HA -0.042 4.485 4.527 0.000 0.000 0.298 296 F C 2.281 177.871 175.800 -0.352 0.000 1.105 296 F CA 1.119 58.872 58.000 -0.413 0.000 1.239 296 F CB -0.169 38.550 39.000 -0.467 0.000 0.991 296 F HN -0.012 nan 8.300 nan 0.000 0.474 297 I N 0.276 120.727 120.570 -0.198 0.000 2.179 297 I HA -0.369 3.801 4.170 -0.000 0.000 0.242 297 I C 1.976 177.947 176.117 -0.244 0.000 1.088 297 I CA 1.946 63.102 61.300 -0.240 0.000 1.357 297 I CB -0.752 37.070 38.000 -0.296 0.000 1.051 297 I HN 0.209 nan 8.210 nan 0.000 0.409 298 N N 0.205 118.762 118.700 -0.238 0.000 2.149 298 N HA -0.233 4.507 4.740 -0.000 0.000 0.188 298 N C 1.831 177.227 175.510 -0.191 0.000 1.019 298 N CA 1.029 53.965 53.050 -0.190 0.000 0.857 298 N CB -0.079 38.309 38.487 -0.166 0.000 0.997 298 N HN 0.467 nan 8.380 nan 0.000 0.426 299 Q N 0.601 120.251 119.800 -0.251 0.000 2.119 299 Q HA -0.094 4.246 4.340 -0.000 0.000 0.201 299 Q C 2.144 177.990 176.000 -0.257 0.000 0.972 299 Q CA 0.891 56.538 55.803 -0.259 0.000 0.847 299 Q CB -0.108 28.418 28.738 -0.353 0.000 0.903 299 Q HN 0.454 nan 8.270 nan 0.000 0.433 300 L N -0.046 120.987 121.223 -0.317 0.000 2.046 300 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 300 L C 2.384 179.152 176.870 -0.169 0.000 1.077 300 L CA 0.759 55.442 54.840 -0.260 0.000 0.747 300 L CB -0.503 41.400 42.059 -0.261 0.000 0.896 300 L HN 0.062 nan 8.230 nan 0.000 0.432 301 V N 0.124 119.948 119.914 -0.151 0.000 2.407 301 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 301 V C 2.166 178.231 176.094 -0.049 0.000 1.055 301 V CA 1.674 63.919 62.300 -0.093 0.000 1.049 301 V CB -0.705 31.063 31.823 -0.092 0.000 0.662 301 V HN 0.495 nan 8.190 nan 0.000 0.455 302 N N -0.198 118.463 118.700 -0.066 0.000 2.289 302 N HA -0.096 4.644 4.740 -0.000 0.000 0.184 302 N C 1.734 177.246 175.510 0.003 0.000 1.016 302 N CA 1.263 54.293 53.050 -0.033 0.000 0.872 302 N CB -0.326 38.129 38.487 -0.053 0.000 0.973 302 N HN 0.449 nan 8.380 nan 0.000 0.433 303 M N -0.067 119.531 119.600 -0.002 0.000 2.279 303 M HA -0.057 4.423 4.480 -0.000 0.000 0.264 303 M C 1.573 177.986 176.300 0.189 0.000 1.062 303 M CA 1.154 56.504 55.300 0.083 0.000 1.099 303 M CB -0.026 32.602 32.600 0.046 0.000 1.394 303 M HN 0.097 nan 8.290 nan 0.000 0.426 304 I N -0.980 119.673 120.570 0.138 0.000 2.556 304 I HA -0.158 4.012 4.170 -0.000 0.000 0.251 304 I C 2.103 178.307 176.117 0.144 0.000 1.105 304 I CA 0.656 62.085 61.300 0.215 0.000 1.436 304 I CB -0.269 37.866 38.000 0.225 0.000 1.139 304 I HN 0.118 nan 8.210 nan 0.000 0.438 305 K N 1.059 121.512 120.400 0.088 0.000 2.152 305 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 305 K C 0.738 177.368 176.600 0.049 0.000 1.048 305 K CA 1.175 57.499 56.287 0.061 0.000 0.933 305 K CB -0.123 32.397 32.500 0.034 0.000 0.721 305 K HN 0.282 nan 8.250 nan 0.000 0.447 306 N N 1.478 120.205 118.700 0.046 0.000 2.320 306 N HA -0.029 4.711 4.740 -0.000 0.000 0.237 306 N C -0.788 174.737 175.510 0.025 0.000 1.129 306 N CA 0.239 53.306 53.050 0.028 0.000 0.854 306 N CB 0.522 39.017 38.487 0.014 0.000 1.083 306 N HN 0.102 nan 8.380 nan 0.000 0.504 307 D N 0.385 120.812 120.400 0.044 0.000 2.564 307 D HA 0.186 4.826 4.640 -0.000 0.000 0.226 307 D C 0.762 177.058 176.300 -0.006 0.000 1.149 307 D CA -0.198 53.807 54.000 0.010 0.000 0.994 307 D CB -0.036 40.802 40.800 0.064 0.000 1.029 307 D HN -0.034 nan 8.370 nan 0.000 0.517 308 N N 1.564 120.253 118.700 -0.018 0.000 2.333 308 N HA -0.074 4.666 4.740 -0.000 0.000 0.178 308 N C 0.641 176.137 175.510 -0.025 0.000 1.018 308 N CA 0.581 53.622 53.050 -0.015 0.000 0.882 308 N CB 0.281 38.760 38.487 -0.012 0.000 0.984 308 N HN 0.572 nan 8.380 nan 0.000 0.434 309 E N 1.308 121.481 120.200 -0.045 0.000 2.494 309 E HA 0.044 4.394 4.350 -0.000 0.000 0.193 309 E C -0.394 176.178 176.600 -0.047 0.000 1.074 309 E CA -0.129 56.242 56.400 -0.048 0.000 0.867 309 E CB -0.185 29.476 29.700 -0.067 0.000 0.924 309 E HN 0.196 nan 8.360 nan 0.000 0.502 310 N N 1.593 120.269 118.700 -0.040 0.000 2.725 310 N HA -0.227 4.513 4.740 -0.000 0.000 0.251 310 N C 0.722 176.209 175.510 -0.039 0.000 1.031 310 N CA 0.994 54.042 53.050 -0.003 0.000 0.720 310 N CB -0.863 37.654 38.487 0.049 0.000 0.930 310 N HN 0.380 nan 8.380 nan 0.000 0.543 311 K N -0.611 119.651 120.400 -0.230 0.000 2.116 311 K HA -0.066 4.254 4.320 -0.000 0.000 0.203 311 K C 1.271 177.586 176.600 -0.476 0.000 1.052 311 K CA 1.053 57.079 56.287 -0.435 0.000 0.952 311 K CB 0.105 32.203 32.500 -0.669 0.000 0.729 311 K HN 0.453 nan 8.250 nan 0.000 0.446 312 Y N 0.310 120.579 120.300 -0.051 0.000 2.506 312 Y HA 0.188 4.738 4.550 0.000 0.000 0.287 312 Y C 0.817 176.745 175.900 0.047 0.000 1.147 312 Y CA -0.934 57.183 58.100 0.030 0.000 1.241 312 Y CB 0.314 38.879 38.460 0.175 0.000 1.279 312 Y HN -0.170 nan 8.280 nan 0.000 0.527 313 L N 3.030 124.331 121.223 0.129 0.000 2.482 313 L HA 0.083 4.423 4.340 -0.000 0.000 0.273 313 L C -1.958 174.941 176.870 0.049 0.000 1.228 313 L CA -1.860 52.934 54.840 -0.078 0.000 0.827 313 L CB -0.022 42.007 42.059 -0.050 0.000 1.099 313 L HN -0.059 nan 8.230 nan 0.000 0.494 329 E N 0.631 120.886 120.200 0.093 0.000 2.339 329 E HA -0.155 4.195 4.350 -0.000 0.000 0.201 329 E C 2.096 178.820 176.600 0.206 0.000 1.015 329 E CA 1.856 58.342 56.400 0.145 0.000 0.841 329 E CB -0.569 29.195 29.700 0.106 0.000 0.754 329 E HN 0.444 nan 8.360 nan 0.000 0.508 330 L N -1.050 120.270 121.223 0.162 0.000 2.083 330 L HA -0.047 4.293 4.340 -0.000 0.000 0.209 330 L C 2.335 179.330 176.870 0.207 0.000 1.083 330 L CA 1.837 56.793 54.840 0.194 0.000 0.752 330 L CB -1.100 41.054 42.059 0.158 0.000 0.899 330 L HN 0.237 nan 8.230 nan 0.000 0.433 331 L N -1.273 120.061 121.223 0.185 0.000 1.970 331 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 331 L C 2.787 179.795 176.870 0.231 0.000 1.071 331 L CA 1.820 56.765 54.840 0.175 0.000 0.751 331 L CB -0.560 41.589 42.059 0.151 0.000 0.889 331 L HN 0.405 nan 8.230 nan 0.000 0.432 332 Y N 0.646 121.043 120.300 0.161 0.000 2.207 332 Y HA -0.289 4.261 4.550 -0.000 0.000 0.287 332 Y C 2.224 178.315 175.900 0.320 0.000 1.156 332 Y CA 1.968 60.209 58.100 0.235 0.000 1.182 332 Y CB -0.300 38.246 38.460 0.143 0.000 0.979 332 Y HN 0.210 nan 8.280 nan 0.000 0.521 333 I N -0.289 120.392 120.570 0.186 0.000 2.163 333 I HA -0.326 3.844 4.170 -0.000 0.000 0.240 333 I C 2.337 178.514 176.117 0.100 0.000 1.081 333 I CA 1.677 63.059 61.300 0.137 0.000 1.353 333 I CB -0.421 37.714 38.000 0.225 0.000 1.054 333 I HN 0.203 nan 8.210 nan 0.000 0.407 334 I N 0.692 121.328 120.570 0.111 0.000 2.361 334 I HA -0.296 3.874 4.170 -0.000 0.000 0.251 334 I C 1.665 177.771 176.117 -0.018 0.000 1.133 334 I CA 1.280 62.610 61.300 0.050 0.000 1.413 334 I CB -0.408 37.627 38.000 0.059 0.000 1.073 334 I HN 0.274 nan 8.210 nan 0.000 0.424 335 D N -0.707 119.680 120.400 -0.021 0.000 2.323 335 D HA -0.063 4.577 4.640 -0.000 0.000 0.209 335 D C 1.302 177.356 176.300 -0.410 0.000 0.973 335 D CA 1.029 54.939 54.000 -0.149 0.000 0.874 335 D CB -0.027 40.725 40.800 -0.079 0.000 0.930 335 D HN 0.462 nan 8.370 nan 0.000 0.521 336 H N 0.053 118.996 119.070 -0.211 0.000 2.512 336 H HA 0.115 4.671 4.556 -0.000 0.000 0.276 336 H C 1.458 176.614 175.328 -0.286 0.000 1.126 336 H CA -0.284 55.557 56.048 -0.344 0.000 1.060 336 H CB 0.837 30.288 29.762 -0.518 0.000 1.646 336 H HN 0.004 nan 8.280 nan 0.000 0.571 337 L N 0.661 121.837 121.223 -0.079 0.000 2.191 337 L HA -0.091 4.249 4.340 -0.000 0.000 0.212 337 L C 1.883 178.817 176.870 0.107 0.000 1.103 337 L CA 1.330 56.208 54.840 0.063 0.000 0.769 337 L CB -0.209 41.888 42.059 0.064 0.000 0.908 337 L HN 0.028 nan 8.230 nan 0.000 0.438 338 S N -0.558 115.093 115.700 -0.083 0.000 2.603 338 S HA -0.034 4.436 4.470 -0.000 0.000 0.229 338 S C 1.399 175.969 174.600 -0.050 0.000 0.972 338 S CA 0.430 58.569 58.200 -0.100 0.000 0.935 338 S CB -0.257 62.839 63.200 -0.173 0.000 0.769 338 S HN 0.530 nan 8.310 nan 0.000 0.536 339 E N 0.670 120.762 120.200 -0.181 0.000 2.474 339 E HA 0.172 4.522 4.350 -0.000 0.000 0.194 339 E C 0.687 177.285 176.600 -0.003 0.000 1.041 339 E CA -0.092 56.149 56.400 -0.264 0.000 0.874 339 E CB 0.008 29.091 29.700 -1.028 0.000 0.914 339 E HN 0.457 nan 8.360 nan 0.000 0.498 340 L N 0.000 121.294 121.223 0.119 0.000 2.949 340 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 340 L CA 0.000 54.899 54.840 0.099 0.000 0.813 340 L CB 0.000 42.087 42.059 0.047 0.000 0.961 340 L HN 0.000 nan 8.230 nan 0.000 0.502