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 2e90_1_A DATA FIRST_RESID 4 DATA SEQUENCE NKMEAKIDEL INNDPVWSSQ NESLISKPYN HILLXXXXXX RLNLIVQINR DATA SEQUENCE VMNLPKDQLA IVSQIVELLH NSSLLIDDIE DNAPLRRGQT TSHLIFGVPS DATA SEQUENCE TINTANYMYF RAMQLVSQLT TKEPLYHNLI TIFNEELINL HRGQGLDIYW DATA SEQUENCE RDFLPEIIPT QEMYLNMVMN KTGGLFRLTL RLMEALSPSX XXXHSLVPFI DATA SEQUENCE NLLGIIYQIR DDYLNLKDFQ MSSEKGFAED ITEGKLSFPI VHALNFTKTK DATA SEQUENCE GQTEQHNEIL RILLLRTSDK DIKLKLIQIL EFDTNSLAYT KNFINQLVNM DATA SEQUENCE IKNDNENKY 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 1.462 121.862 120.400 -0.000 0.000 2.217 5 K HA 0.210 4.530 4.320 0.001 0.000 0.202 5 K C 1.865 178.465 176.600 0.000 0.000 1.051 5 K CA 0.793 57.080 56.287 0.000 0.000 0.952 5 K CB 0.042 32.542 32.500 -0.000 0.000 0.736 5 K HN 0.130 nan 8.250 nan 0.000 0.453 6 M N 0.718 120.318 119.600 0.000 0.000 2.081 6 M HA -0.146 4.334 4.480 0.001 0.000 0.261 6 M C 1.914 178.214 176.300 0.001 0.000 1.075 6 M CA 2.005 57.306 55.300 0.001 0.000 1.133 6 M CB -0.502 32.099 32.600 0.000 0.000 1.330 6 M HN 0.326 nan 8.290 nan 0.000 0.414 7 E N 0.018 120.219 120.200 0.000 0.000 2.267 7 E HA -0.180 4.170 4.350 0.001 0.000 0.197 7 E C 1.515 178.116 176.600 0.001 0.000 0.998 7 E CA 1.333 57.733 56.400 0.000 0.000 0.830 7 E CB -0.043 29.657 29.700 0.000 0.000 0.751 7 E HN 0.581 nan 8.360 nan 0.000 0.491 8 A N 1.155 123.975 122.820 0.001 0.000 1.878 8 A HA -0.035 4.285 4.320 0.001 0.000 0.213 8 A C 2.045 179.630 177.584 0.001 0.000 1.192 8 A CA 1.116 53.153 52.037 0.001 0.000 0.619 8 A CB -0.186 18.814 19.000 0.000 0.000 0.837 8 A HN 0.131 nan 8.150 nan 0.000 0.446 9 K N -0.215 120.186 120.400 0.001 0.000 2.103 9 K HA -0.077 4.243 4.320 0.001 0.000 0.207 9 K C 1.728 178.329 176.600 0.003 0.000 1.048 9 K CA 1.303 57.592 56.287 0.002 0.000 0.930 9 K CB -0.232 32.269 32.500 0.002 0.000 0.716 9 K HN 0.361 nan 8.250 nan 0.000 0.444 10 I N 1.280 121.851 120.570 0.002 0.000 2.252 10 I HA -0.236 3.934 4.170 0.001 0.000 0.245 10 I C 1.871 177.989 176.117 0.002 0.000 1.102 10 I CA 1.589 62.890 61.300 0.002 0.000 1.385 10 I CB -0.821 37.180 38.000 0.002 0.000 1.064 10 I HN 0.210 nan 8.210 nan 0.000 0.414 11 D N 0.492 120.893 120.400 0.002 0.000 2.218 11 D HA -0.233 4.407 4.640 0.001 0.000 0.204 11 D C 2.200 178.501 176.300 0.002 0.000 0.976 11 D CA 0.895 54.896 54.000 0.001 0.000 0.853 11 D CB 0.169 40.969 40.800 0.001 0.000 0.939 11 D HN 0.347 nan 8.370 nan 0.000 0.481 12 E N -0.642 119.559 120.200 0.003 0.000 2.158 12 E HA -0.130 4.220 4.350 0.001 0.000 0.191 12 E C 1.993 178.596 176.600 0.005 0.000 0.982 12 E CA 0.219 56.621 56.400 0.004 0.000 0.823 12 E CB -0.001 29.701 29.700 0.004 0.000 0.766 12 E HN 0.255 nan 8.360 nan 0.000 0.468 13 L N 1.636 122.863 121.223 0.006 0.000 1.976 13 L HA -0.154 4.186 4.340 0.001 0.000 0.209 13 L C 2.448 179.322 176.870 0.006 0.000 1.071 13 L CA 1.909 56.754 54.840 0.008 0.000 0.746 13 L CB -0.484 41.580 42.059 0.008 0.000 0.890 13 L HN 0.392 nan 8.230 nan 0.000 0.432 14 I N -3.172 117.400 120.570 0.004 0.000 2.830 14 I HA -0.100 4.071 4.170 0.001 0.000 0.263 14 I C 1.075 177.193 176.117 0.000 0.000 1.230 14 I CA 1.223 62.523 61.300 0.001 0.000 1.480 14 I CB -0.549 37.451 38.000 -0.000 0.000 1.095 14 I HN 0.254 nan 8.210 nan 0.000 0.455 15 N N 2.019 120.720 118.700 0.002 0.000 2.276 15 N HA 0.191 4.932 4.740 0.001 0.000 0.212 15 N C -0.557 174.954 175.510 0.002 0.000 1.127 15 N CA 0.127 53.178 53.050 0.001 0.000 0.834 15 N CB -0.034 38.454 38.487 0.001 0.000 1.014 15 N HN 0.515 nan 8.380 nan 0.000 0.491 16 N N 0.039 118.741 118.700 0.004 0.000 2.571 16 N HA 0.183 4.923 4.740 0.001 0.000 0.273 16 N C -1.127 174.388 175.510 0.008 0.000 1.340 16 N CA -0.485 52.569 53.050 0.007 0.000 0.789 16 N CB 1.868 40.362 38.487 0.011 0.000 1.514 16 N HN -0.094 nan 8.380 nan 0.000 0.499 17 D N 1.374 121.781 120.400 0.012 0.000 2.382 17 D HA 0.171 4.812 4.640 0.001 0.000 0.240 17 D C -1.847 174.467 176.300 0.024 0.000 1.146 17 D CA -0.323 53.684 54.000 0.013 0.000 0.897 17 D CB 0.333 41.143 40.800 0.017 0.000 1.197 17 D HN 0.252 nan 8.370 nan 0.000 0.432 18 P HA 0.034 nan 4.420 nan 0.000 0.271 18 P C -0.247 177.105 177.300 0.086 0.000 1.220 18 P CA -0.276 62.847 63.100 0.039 0.000 0.768 18 P CB 0.601 32.309 31.700 0.012 0.000 0.848 19 V N 5.076 125.050 119.914 0.100 0.000 2.637 19 V HA 0.123 4.244 4.120 0.001 0.000 0.296 19 V C 0.142 176.393 176.094 0.261 0.000 1.046 19 V CA 0.259 62.638 62.300 0.132 0.000 1.066 19 V CB 0.283 32.152 31.823 0.076 0.000 0.968 19 V HN 0.686 nan 8.190 nan 0.000 0.483 20 W N 5.287 126.580 121.300 -0.011 0.000 3.216 20 W HA 0.421 5.081 4.660 0.000 0.000 0.335 20 W C -0.199 176.317 176.519 -0.006 0.000 1.077 20 W CA -0.680 56.657 57.345 -0.013 0.000 1.252 20 W CB 2.086 31.540 29.460 -0.011 0.000 1.312 20 W HN 0.703 nan 8.180 nan 0.000 0.446 21 S N 1.675 117.102 115.700 -0.454 0.000 2.693 21 S HA 0.333 4.803 4.470 0.001 0.000 0.276 21 S C 1.058 175.374 174.600 -0.473 0.000 1.192 21 S CA 0.106 58.094 58.200 -0.352 0.000 0.994 21 S CB 1.689 64.722 63.200 -0.279 0.000 1.012 21 S HN 0.469 nan 8.310 nan 0.000 0.550 22 S N -0.193 115.369 115.700 -0.230 0.000 2.527 22 S HA -0.034 4.436 4.470 0.001 0.000 0.222 22 S C 1.582 176.073 174.600 -0.181 0.000 0.985 22 S CA 0.282 58.391 58.200 -0.151 0.000 0.921 22 S CB -0.498 62.671 63.200 -0.052 0.000 0.772 22 S HN 0.670 nan 8.310 nan 0.000 0.529 23 Q N 2.204 121.869 119.800 -0.225 0.000 2.050 23 Q HA 0.038 4.378 4.340 0.001 0.000 0.202 23 Q C 1.954 177.790 176.000 -0.273 0.000 0.980 23 Q CA 1.630 57.317 55.803 -0.194 0.000 0.840 23 Q CB -0.299 28.331 28.738 -0.181 0.000 0.898 23 Q HN 0.492 nan 8.270 nan 0.000 0.424 24 N N 0.070 118.462 118.700 -0.515 0.000 2.166 24 N HA -0.175 4.566 4.740 0.001 0.000 0.186 24 N C 1.588 176.798 175.510 -0.500 0.000 1.019 24 N CA 1.181 53.777 53.050 -0.756 0.000 0.856 24 N CB -0.209 37.240 38.487 -1.730 0.000 0.993 24 N HN 0.229 nan 8.380 nan 0.000 0.426 25 E N 0.981 120.956 120.200 -0.374 0.000 2.058 25 E HA -0.065 4.285 4.350 0.001 0.000 0.194 25 E C 1.824 178.482 176.600 0.096 0.000 0.997 25 E CA 1.317 57.806 56.400 0.149 0.000 0.801 25 E CB -0.296 29.527 29.700 0.204 0.000 0.746 25 E HN 0.120 nan 8.360 nan 0.000 0.450 26 S N -0.059 115.638 115.700 -0.006 0.000 2.359 26 S HA -0.133 4.337 4.470 0.001 0.000 0.224 26 S C 1.914 176.512 174.600 -0.003 0.000 1.035 26 S CA 1.323 59.527 58.200 0.007 0.000 1.018 26 S CB -0.400 62.789 63.200 -0.019 0.000 0.876 26 S HN 0.281 nan 8.310 nan 0.000 0.448 27 L N 1.159 122.359 121.223 -0.039 0.000 2.079 27 L HA -0.104 4.236 4.340 0.001 0.000 0.210 27 L C 2.227 179.085 176.870 -0.020 0.000 1.081 27 L CA 1.288 56.107 54.840 -0.034 0.000 0.752 27 L CB -0.643 41.383 42.059 -0.055 0.000 0.896 27 L HN 0.459 nan 8.230 nan 0.000 0.433 28 I N -4.988 115.599 120.570 0.028 0.000 3.578 28 I HA 0.040 4.211 4.170 0.001 0.000 0.295 28 I C 1.682 177.824 176.117 0.042 0.000 1.280 28 I CA 0.465 61.782 61.300 0.029 0.000 1.347 28 I CB 0.109 38.139 38.000 0.049 0.000 1.051 28 I HN -0.042 nan 8.210 nan 0.000 0.460 29 S N 0.892 116.634 115.700 0.070 0.000 2.575 29 S HA 0.142 4.613 4.470 0.001 0.000 0.215 29 S C 1.626 176.239 174.600 0.021 0.000 0.966 29 S CA -0.054 58.217 58.200 0.118 0.000 0.911 29 S CB -0.104 63.193 63.200 0.161 0.000 0.780 29 S HN 0.433 nan 8.310 nan 0.000 0.514 30 K N 1.804 122.110 120.400 -0.155 0.000 2.034 30 K HA -0.141 4.179 4.320 0.001 0.000 0.214 30 K C -0.957 175.278 176.600 -0.609 0.000 1.051 30 K CA 1.684 57.715 56.287 -0.426 0.000 0.931 30 K CB -1.233 30.829 32.500 -0.730 0.000 0.715 30 K HN 0.259 nan 8.250 nan 0.000 0.446 31 P HA -0.184 nan 4.420 nan 0.000 0.215 31 P C 1.102 178.420 177.300 0.029 0.000 1.153 31 P CA 1.145 64.088 63.100 -0.261 0.000 0.853 31 P CB -0.036 31.622 31.700 -0.071 0.000 0.788 32 Y N 0.675 120.960 120.300 -0.026 0.000 2.163 32 Y HA -0.183 4.367 4.550 0.000 0.000 0.288 32 Y C 2.039 177.964 175.900 0.042 0.000 1.136 32 Y CA 1.604 59.721 58.100 0.029 0.000 1.147 32 Y CB -0.859 37.623 38.460 0.037 0.000 0.987 32 Y HN -0.133 nan 8.280 nan 0.000 0.509 33 N N -0.614 118.149 118.700 0.105 0.000 2.149 33 N HA -0.255 4.485 4.740 0.001 0.000 0.188 33 N C 1.993 177.509 175.510 0.010 0.000 1.019 33 N CA 1.634 54.719 53.050 0.059 0.000 0.857 33 N CB -0.866 37.682 38.487 0.102 0.000 0.997 33 N HN 0.582 nan 8.380 nan 0.000 0.426 34 H N 0.786 119.852 119.070 -0.006 0.000 2.352 34 H HA -0.027 4.530 4.556 0.001 0.000 0.299 34 H C 2.074 177.398 175.328 -0.008 0.000 1.097 34 H CA 1.025 57.114 56.048 0.067 0.000 1.311 34 H CB -0.160 29.751 29.762 0.250 0.000 1.377 34 H HN 0.186 nan 8.280 nan 0.000 0.504 35 I N 0.599 121.056 120.570 -0.189 0.000 2.676 35 I HA -0.190 3.980 4.170 0.001 0.000 0.259 35 I C 2.171 178.118 176.117 -0.284 0.000 1.194 35 I CA 0.302 61.443 61.300 -0.264 0.000 1.473 35 I CB -0.060 37.824 38.000 -0.194 0.000 1.096 35 I HN 0.250 nan 8.210 nan 0.000 0.443 36 L N 0.499 121.543 121.223 -0.298 0.000 2.083 36 L HA -0.155 4.186 4.340 0.001 0.000 0.209 36 L C 1.462 178.256 176.870 -0.127 0.000 1.083 36 L CA 0.686 55.405 54.840 -0.203 0.000 0.752 36 L CB -0.443 41.536 42.059 -0.133 0.000 0.899 36 L HN 0.192 nan 8.230 nan 0.000 0.433 45 L N 2.005 123.205 121.223 -0.038 0.000 3.144 45 L HA -0.471 3.869 4.340 0.001 0.000 0.195 45 L C 1.558 178.428 176.870 0.000 0.000 3.657 45 L CA 3.441 58.273 54.840 -0.013 0.000 0.571 45 L CB -1.241 40.818 42.059 0.000 0.000 2.753 45 L HN 0.846 nan 8.230 nan 0.000 0.389 46 N N -1.214 117.491 118.700 0.009 0.000 2.133 46 N HA -0.253 4.487 4.740 0.001 0.000 0.193 46 N C 1.671 177.196 175.510 0.026 0.000 1.012 46 N CA 2.251 55.313 53.050 0.020 0.000 0.871 46 N CB -0.346 38.156 38.487 0.026 0.000 1.011 46 N HN 0.576 nan 8.380 nan 0.000 0.435 47 L N 0.358 121.596 121.223 0.025 0.000 2.027 47 L HA 0.056 4.397 4.340 0.001 0.000 0.206 47 L C 2.024 178.916 176.870 0.036 0.000 1.074 47 L CA 1.430 56.296 54.840 0.043 0.000 0.745 47 L CB -0.536 41.548 42.059 0.042 0.000 0.898 47 L HN 0.290 nan 8.230 nan 0.000 0.433 48 I N -1.295 119.282 120.570 0.012 0.000 2.264 48 I HA -0.296 3.874 4.170 0.001 0.000 0.248 48 I C 2.277 178.403 176.117 0.015 0.000 1.111 48 I CA 1.258 62.563 61.300 0.009 0.000 1.382 48 I CB -0.384 37.612 38.000 -0.007 0.000 1.060 48 I HN 0.146 nan 8.210 nan 0.000 0.418 49 V N 0.080 120.004 119.914 0.015 0.000 2.307 49 V HA -0.242 3.878 4.120 0.001 0.000 0.245 49 V C 2.488 178.592 176.094 0.018 0.000 1.045 49 V CA 1.519 63.828 62.300 0.015 0.000 1.024 49 V CB -0.679 31.152 31.823 0.015 0.000 0.651 49 V HN 0.407 nan 8.190 nan 0.000 0.449 50 Q N -0.212 119.603 119.800 0.025 0.000 2.084 50 Q HA -0.091 4.249 4.340 0.001 0.000 0.202 50 Q C 2.205 178.218 176.000 0.022 0.000 0.978 50 Q CA 1.773 57.592 55.803 0.027 0.000 0.844 50 Q CB -0.388 28.375 28.738 0.042 0.000 0.898 50 Q HN 0.613 nan 8.270 nan 0.000 0.426 51 I N 0.973 121.562 120.570 0.033 0.000 2.546 51 I HA -0.189 3.981 4.170 0.001 0.000 0.255 51 I C 2.139 178.261 176.117 0.009 0.000 1.163 51 I CA 0.573 61.889 61.300 0.027 0.000 1.457 51 I CB -0.375 37.656 38.000 0.053 0.000 1.092 51 I HN 0.268 nan 8.210 nan 0.000 0.434 52 N N 1.719 120.425 118.700 0.010 0.000 2.453 52 N HA -0.149 4.591 4.740 0.001 0.000 0.183 52 N C 1.805 177.315 175.510 -0.001 0.000 1.041 52 N CA 0.612 53.665 53.050 0.005 0.000 0.900 52 N CB 0.133 38.624 38.487 0.007 0.000 0.961 52 N HN 0.375 nan 8.380 nan 0.000 0.443 53 R N -0.264 120.235 120.500 -0.002 0.000 2.189 53 R HA -0.004 4.336 4.340 0.001 0.000 0.223 53 R C 1.851 178.143 176.300 -0.013 0.000 1.092 53 R CA 0.621 56.718 56.100 -0.006 0.000 0.989 53 R CB 0.225 30.521 30.300 -0.007 0.000 0.876 53 R HN 0.111 nan 8.270 nan 0.000 0.457 54 V N -0.079 119.824 119.914 -0.019 0.000 2.949 54 V HA -0.035 4.085 4.120 0.001 0.000 0.245 54 V C 1.868 177.948 176.094 -0.024 0.000 1.086 54 V CA 0.932 63.215 62.300 -0.030 0.000 1.097 54 V CB 0.123 31.916 31.823 -0.049 0.000 0.762 54 V HN 0.213 nan 8.190 nan 0.000 0.470 55 M N -0.498 119.092 119.600 -0.015 0.000 2.435 55 M HA 0.199 4.680 4.480 0.001 0.000 0.265 55 M C 0.382 176.679 176.300 -0.006 0.000 1.104 55 M CA 0.435 55.728 55.300 -0.011 0.000 1.140 55 M CB -0.763 31.835 32.600 -0.004 0.000 1.372 55 M HN 0.402 nan 8.290 nan 0.000 0.456 56 N N 2.269 120.966 118.700 -0.004 0.000 2.671 56 N HA -0.156 4.585 4.740 0.001 0.000 0.261 56 N C -0.994 174.517 175.510 0.001 0.000 1.053 56 N CA 0.505 53.554 53.050 -0.001 0.000 0.732 56 N CB -1.770 36.715 38.487 -0.003 0.000 0.887 56 N HN 0.398 nan 8.380 nan 0.000 0.546 57 L N 0.981 122.206 121.223 0.003 0.000 2.325 57 L HA 0.492 4.832 4.340 0.001 0.000 0.279 57 L C -1.383 175.491 176.870 0.006 0.000 1.054 57 L CA -1.644 53.200 54.840 0.005 0.000 0.804 57 L CB 0.990 43.053 42.059 0.007 0.000 1.200 57 L HN -0.012 nan 8.230 nan 0.000 0.436 58 P HA 0.062 nan 4.420 nan 0.000 0.269 58 P C -0.054 177.250 177.300 0.007 0.000 1.215 58 P CA -0.307 62.797 63.100 0.006 0.000 0.780 58 P CB 0.983 32.687 31.700 0.007 0.000 0.898 59 K N 0.958 121.362 120.400 0.007 0.000 2.113 59 K HA -0.198 4.123 4.320 0.001 0.000 0.208 59 K C 1.294 177.899 176.600 0.008 0.000 1.047 59 K CA 2.080 58.372 56.287 0.007 0.000 0.928 59 K CB -0.327 32.177 32.500 0.007 0.000 0.716 59 K HN 0.450 nan 8.250 nan 0.000 0.446 60 D N 0.406 120.810 120.400 0.008 0.000 2.117 60 D HA -0.152 4.488 4.640 0.001 0.000 0.197 60 D C 1.912 178.217 176.300 0.009 0.000 0.987 60 D CA 1.082 55.087 54.000 0.008 0.000 0.829 60 D CB -0.027 40.778 40.800 0.007 0.000 0.961 60 D HN 0.211 nan 8.370 nan 0.000 0.460 61 Q N -0.554 119.251 119.800 0.009 0.000 2.187 61 Q HA -0.028 4.312 4.340 0.001 0.000 0.199 61 Q C 1.976 177.982 176.000 0.011 0.000 0.957 61 Q CA 0.287 56.096 55.803 0.011 0.000 0.857 61 Q CB 0.026 28.772 28.738 0.012 0.000 0.929 61 Q HN 0.175 nan 8.270 nan 0.000 0.453 62 L N 0.297 121.526 121.223 0.009 0.000 2.093 62 L HA -0.093 4.247 4.340 0.001 0.000 0.208 62 L C 2.109 178.984 176.870 0.009 0.000 1.085 62 L CA 1.801 56.646 54.840 0.009 0.000 0.755 62 L CB -0.549 41.514 42.059 0.008 0.000 0.904 62 L HN 0.154 nan 8.230 nan 0.000 0.435 63 A N -0.253 122.573 122.820 0.010 0.000 1.908 63 A HA -0.211 4.109 4.320 0.001 0.000 0.218 63 A C 2.248 179.839 177.584 0.012 0.000 1.181 63 A CA 2.191 54.234 52.037 0.011 0.000 0.627 63 A CB -0.851 18.156 19.000 0.012 0.000 0.818 63 A HN 0.491 nan 8.150 nan 0.000 0.445 64 I N -0.661 119.915 120.570 0.011 0.000 2.252 64 I HA -0.191 3.979 4.170 0.001 0.000 0.245 64 I C 2.341 178.466 176.117 0.012 0.000 1.102 64 I CA 0.963 62.269 61.300 0.010 0.000 1.385 64 I CB -0.379 37.627 38.000 0.009 0.000 1.064 64 I HN 0.144 nan 8.210 nan 0.000 0.414 65 V N 0.106 120.027 119.914 0.012 0.000 2.287 65 V HA -0.333 3.787 4.120 0.001 0.000 0.248 65 V C 2.649 178.748 176.094 0.008 0.000 1.053 65 V CA 2.343 64.650 62.300 0.012 0.000 1.027 65 V CB -0.592 31.236 31.823 0.008 0.000 0.646 65 V HN 0.470 nan 8.190 nan 0.000 0.447 66 S N -0.906 114.797 115.700 0.006 0.000 2.368 66 S HA -0.280 4.190 4.470 0.001 0.000 0.225 66 S C 2.024 176.633 174.600 0.016 0.000 1.030 66 S CA 2.017 60.220 58.200 0.004 0.000 0.999 66 S CB -0.208 62.995 63.200 0.006 0.000 0.844 66 S HN 0.725 nan 8.310 nan 0.000 0.459 67 Q N 0.114 119.927 119.800 0.022 0.000 2.119 67 Q HA 0.013 4.353 4.340 0.001 0.000 0.201 67 Q C 2.177 178.198 176.000 0.035 0.000 0.972 67 Q CA 1.494 57.316 55.803 0.031 0.000 0.847 67 Q CB -0.241 28.510 28.738 0.022 0.000 0.903 67 Q HN 0.577 nan 8.270 nan 0.000 0.433 68 I N -0.127 120.460 120.570 0.029 0.000 2.142 68 I HA -0.276 3.895 4.170 0.001 0.000 0.240 68 I C 2.155 178.305 176.117 0.055 0.000 1.078 68 I CA 0.978 62.305 61.300 0.045 0.000 1.343 68 I CB -0.229 37.803 38.000 0.053 0.000 1.046 68 I HN 0.055 nan 8.210 nan 0.000 0.405 69 V N 0.661 120.590 119.914 0.025 0.000 2.343 69 V HA -0.223 3.897 4.120 0.001 0.000 0.247 69 V C 2.446 178.561 176.094 0.034 0.000 1.051 69 V CA 1.669 63.964 62.300 -0.008 0.000 1.036 69 V CB -0.626 31.158 31.823 -0.065 0.000 0.654 69 V HN 0.408 nan 8.190 nan 0.000 0.451 70 E N -0.164 120.072 120.200 0.060 0.000 2.150 70 E HA -0.151 4.199 4.350 0.001 0.000 0.193 70 E C 2.188 178.902 176.600 0.190 0.000 0.985 70 E CA 0.901 57.377 56.400 0.127 0.000 0.814 70 E CB -0.262 29.504 29.700 0.110 0.000 0.752 70 E HN 0.496 nan 8.360 nan 0.000 0.466 71 L N 0.330 121.642 121.223 0.148 0.000 2.027 71 L HA -0.139 4.201 4.340 0.001 0.000 0.206 71 L C 2.509 179.485 176.870 0.175 0.000 1.074 71 L CA 0.778 55.706 54.840 0.147 0.000 0.745 71 L CB -0.216 41.860 42.059 0.028 0.000 0.898 71 L HN 0.108 nan 8.230 nan 0.000 0.433 72 L N -1.370 119.928 121.223 0.125 0.000 2.056 72 L HA -0.264 4.076 4.340 0.001 0.000 0.207 72 L C 2.620 179.561 176.870 0.118 0.000 1.078 72 L CA 1.141 56.030 54.840 0.082 0.000 0.749 72 L CB -0.693 41.331 42.059 -0.058 0.000 0.901 72 L HN 0.342 nan 8.230 nan 0.000 0.433 73 H N 0.600 119.670 119.070 0.001 0.000 2.270 73 H HA -0.143 4.414 4.556 0.001 0.000 0.299 73 H C 2.150 177.507 175.328 0.048 0.000 1.077 73 H CA 1.957 57.993 56.048 -0.020 0.000 1.294 73 H CB -0.058 29.666 29.762 -0.064 0.000 1.371 73 H HN 0.171 nan 8.280 nan 0.000 0.491 74 N N -0.061 118.637 118.700 -0.003 0.000 2.149 74 N HA -0.130 4.610 4.740 0.001 0.000 0.188 74 N C 2.088 177.626 175.510 0.046 0.000 1.019 74 N CA 1.346 54.346 53.050 -0.083 0.000 0.857 74 N CB -0.381 38.086 38.487 -0.035 0.000 0.997 74 N HN 0.303 nan 8.380 nan 0.000 0.426 75 S N 0.640 116.480 115.700 0.232 0.000 2.368 75 S HA -0.057 4.414 4.470 0.001 0.000 0.225 75 S C 2.142 176.854 174.600 0.186 0.000 1.030 75 S CA 1.064 59.416 58.200 0.253 0.000 0.999 75 S CB -0.163 63.238 63.200 0.336 0.000 0.844 75 S HN 0.385 nan 8.310 nan 0.000 0.459 76 S N 2.364 118.164 115.700 0.168 0.000 2.370 76 S HA -0.065 4.405 4.470 0.001 0.000 0.226 76 S C 1.809 176.421 174.600 0.021 0.000 1.033 76 S CA 1.119 59.376 58.200 0.096 0.000 1.011 76 S CB -0.622 62.583 63.200 0.008 0.000 0.852 76 S HN 0.395 nan 8.310 nan 0.000 0.457 77 L N 0.900 122.089 121.223 -0.058 0.000 2.083 77 L HA -0.074 4.267 4.340 0.001 0.000 0.209 77 L C 2.367 179.242 176.870 0.009 0.000 1.083 77 L CA 0.982 55.786 54.840 -0.059 0.000 0.752 77 L CB -0.762 41.208 42.059 -0.149 0.000 0.899 77 L HN 0.276 nan 8.230 nan 0.000 0.433 78 L N -0.508 120.734 121.223 0.033 0.000 2.042 78 L HA -0.243 4.097 4.340 0.001 0.000 0.210 78 L C 2.594 179.489 176.870 0.042 0.000 1.076 78 L CA 1.079 55.962 54.840 0.072 0.000 0.749 78 L CB -0.399 41.714 42.059 0.091 0.000 0.893 78 L HN 0.235 nan 8.230 nan 0.000 0.432 79 I N -0.074 120.516 120.570 0.033 0.000 2.193 79 I HA -0.270 3.900 4.170 0.001 0.000 0.240 79 I C 2.266 178.380 176.117 -0.006 0.000 1.084 79 I CA 1.624 62.934 61.300 0.018 0.000 1.365 79 I CB -1.118 36.925 38.000 0.070 0.000 1.064 79 I HN 0.300 nan 8.210 nan 0.000 0.410 80 D N 1.211 121.617 120.400 0.009 0.000 2.133 80 D HA -0.238 4.402 4.640 0.001 0.000 0.195 80 D C 1.666 177.960 176.300 -0.009 0.000 0.997 80 D CA 1.499 55.500 54.000 0.003 0.000 0.840 80 D CB 0.059 40.866 40.800 0.013 0.000 0.947 80 D HN 0.205 nan 8.370 nan 0.000 0.452 81 D N -0.474 119.927 120.400 0.000 0.000 2.218 81 D HA -0.107 4.533 4.640 0.001 0.000 0.204 81 D C 2.162 178.350 176.300 -0.186 0.000 0.976 81 D CA 0.552 54.560 54.000 0.014 0.000 0.853 81 D CB -0.062 40.821 40.800 0.138 0.000 0.939 81 D HN 0.421 nan 8.370 nan 0.000 0.481 82 I N 0.927 121.305 120.570 -0.319 0.000 2.233 82 I HA -0.182 3.988 4.170 0.001 0.000 0.243 82 I C 2.245 178.235 176.117 -0.213 0.000 1.093 82 I CA 0.893 61.888 61.300 -0.508 0.000 1.380 82 I CB -0.106 37.703 38.000 -0.318 0.000 1.067 82 I HN -0.117 nan 8.210 nan 0.000 0.413 83 E N 0.694 120.830 120.200 -0.106 0.000 2.118 83 E HA -0.232 4.118 4.350 0.001 0.000 0.195 83 E C 0.993 177.575 176.600 -0.029 0.000 0.992 83 E CA 1.315 57.688 56.400 -0.045 0.000 0.804 83 E CB -0.034 29.658 29.700 -0.013 0.000 0.741 83 E HN 0.444 nan 8.360 nan 0.000 0.458 84 D N -0.355 120.033 120.400 -0.021 0.000 2.339 84 D HA 0.007 4.647 4.640 0.001 0.000 0.217 84 D C -0.131 176.183 176.300 0.022 0.000 1.050 84 D CA 0.069 54.075 54.000 0.009 0.000 0.856 84 D CB -0.192 40.626 40.800 0.030 0.000 0.922 84 D HN 0.144 nan 8.370 nan 0.000 0.518 85 N N -0.163 118.541 118.700 0.007 0.000 2.735 85 N HA -0.230 4.511 4.740 0.001 0.000 0.248 85 N C -0.493 175.092 175.510 0.124 0.000 1.083 85 N CA 0.025 53.113 53.050 0.062 0.000 0.703 85 N CB -0.492 38.020 38.487 0.042 0.000 1.005 85 N HN 0.182 nan 8.380 nan 0.000 0.550 86 A N 0.656 123.570 122.820 0.156 0.000 2.401 86 A HA 0.375 4.695 4.320 0.001 0.000 0.259 86 A C -0.977 176.724 177.584 0.196 0.000 1.103 86 A CA -0.883 51.257 52.037 0.173 0.000 0.789 86 A CB 0.577 19.674 19.000 0.162 0.000 1.035 86 A HN 0.304 nan 8.150 nan 0.000 0.491 87 P HA 0.185 nan 4.420 nan 0.000 0.238 87 P C -0.213 177.105 177.300 0.029 0.000 1.183 87 P CA 0.540 63.658 63.100 0.030 0.000 0.813 87 P CB 0.349 32.048 31.700 -0.003 0.000 0.944 88 L N -0.116 121.162 121.223 0.091 0.000 2.436 88 L HA 0.595 4.935 4.340 0.001 0.000 0.268 88 L C -0.303 176.665 176.870 0.164 0.000 0.974 88 L CA -0.958 53.947 54.840 0.108 0.000 0.826 88 L CB 2.741 44.850 42.059 0.083 0.000 1.291 88 L HN -0.240 nan 8.230 nan 0.000 0.406 89 R N 2.234 122.813 120.500 0.131 0.000 2.574 89 R HA 0.524 4.864 4.340 0.001 0.000 0.288 89 R C -0.130 176.220 176.300 0.083 0.000 1.004 89 R CA -0.609 55.558 56.100 0.112 0.000 0.895 89 R CB 1.153 31.506 30.300 0.089 0.000 1.191 89 R HN 0.535 nan 8.270 nan 0.000 0.444 90 R N 2.948 123.497 120.500 0.082 0.000 3.847 90 R HA -0.252 4.088 4.340 0.001 0.000 0.304 90 R C 0.592 176.933 176.300 0.068 0.000 1.203 90 R CA 1.282 57.419 56.100 0.060 0.000 0.835 90 R CB -1.692 28.618 30.300 0.017 0.000 1.253 90 R HN 1.194 nan 8.270 nan 0.000 0.516 91 G N -0.599 108.265 108.800 0.107 0.000 2.175 91 G HA2 -0.347 3.613 3.960 0.001 0.000 0.244 91 G HA3 -0.347 3.613 3.960 0.001 0.000 0.244 91 G C -0.035 174.897 174.900 0.054 0.000 0.982 91 G CA 0.535 45.690 45.100 0.093 0.000 0.641 91 G HN 0.615 nan 8.290 nan 0.000 0.527 92 Q N -0.113 119.719 119.800 0.054 0.000 2.378 92 Q HA 0.754 5.094 4.340 0.001 0.000 0.276 92 Q C -0.265 175.786 176.000 0.085 0.000 1.083 92 Q CA -0.561 55.278 55.803 0.061 0.000 0.856 92 Q CB 1.053 29.821 28.738 0.050 0.000 1.383 92 Q HN 0.067 nan 8.270 nan 0.000 0.458 93 T N 1.940 116.546 114.554 0.087 0.000 2.932 93 T HA 0.107 4.457 4.350 0.001 0.000 0.312 93 T C -0.162 174.600 174.700 0.104 0.000 1.071 93 T CA 0.075 62.193 62.100 0.029 0.000 1.128 93 T CB 0.551 69.383 68.868 -0.060 0.000 0.984 93 T HN 0.519 nan 8.240 nan 0.000 0.549 94 T N 2.751 117.314 114.554 0.015 0.000 2.898 94 T HA 0.076 4.427 4.350 0.001 0.000 0.301 94 T C 1.702 176.412 174.700 0.017 0.000 1.049 94 T CA -0.569 61.575 62.100 0.074 0.000 1.095 94 T CB 0.827 69.737 68.868 0.069 0.000 0.976 94 T HN 0.556 nan 8.240 nan 0.000 0.539 95 S N 1.195 117.022 115.700 0.212 0.000 2.359 95 S HA -0.196 4.274 4.470 0.001 0.000 0.224 95 S C 1.939 176.646 174.600 0.179 0.000 1.035 95 S CA 1.983 60.327 58.200 0.241 0.000 1.018 95 S CB -0.558 62.870 63.200 0.380 0.000 0.876 95 S HN 0.992 nan 8.310 nan 0.000 0.448 96 H N 0.497 119.640 119.070 0.122 0.000 2.457 96 H HA 0.097 4.653 4.556 0.000 0.000 0.297 96 H C 1.799 177.143 175.328 0.026 0.000 1.092 96 H CA 1.167 57.269 56.048 0.089 0.000 1.309 96 H CB -0.471 29.332 29.762 0.068 0.000 1.382 96 H HN 0.286 nan 8.280 nan 0.000 0.535 97 L N -0.097 120.786 121.223 -0.567 0.000 2.217 97 L HA -0.031 4.310 4.340 0.001 0.000 0.211 97 L C 2.094 178.793 176.870 -0.284 0.000 1.107 97 L CA 0.751 55.355 54.840 -0.393 0.000 0.783 97 L CB -0.120 41.698 42.059 -0.402 0.000 0.919 97 L HN 0.381 nan 8.230 nan 0.000 0.442 98 I N -1.580 118.774 120.570 -0.361 0.000 2.364 98 I HA -0.161 4.009 4.170 0.001 0.000 0.241 98 I C 1.586 177.343 176.117 -0.600 0.000 1.082 98 I CA 1.177 62.129 61.300 -0.580 0.000 1.401 98 I CB -0.057 37.372 38.000 -0.950 0.000 1.126 98 I HN 0.034 nan 8.210 nan 0.000 0.429 99 F N 0.968 120.862 119.950 -0.093 0.000 2.749 99 F HA 0.429 4.957 4.527 0.001 0.000 0.300 99 F C 1.102 176.900 175.800 -0.004 0.000 1.103 99 F CA 0.200 58.177 58.000 -0.038 0.000 1.342 99 F CB -0.089 38.900 39.000 -0.017 0.000 1.098 99 F HN 0.118 nan 8.300 nan 0.000 0.586 100 G N 0.120 109.001 108.800 0.135 0.000 2.675 100 G HA2 -0.134 3.827 3.960 0.001 0.000 0.686 100 G HA3 -0.134 3.827 3.960 0.001 0.000 0.686 100 G C 0.268 175.272 174.900 0.174 0.000 1.215 100 G CA -0.634 44.539 45.100 0.123 0.000 0.777 100 G HN -0.118 nan 8.290 nan 0.000 0.638 101 V N 2.123 122.131 119.914 0.156 0.000 2.343 101 V HA -0.096 4.025 4.120 0.001 0.000 0.247 101 V C 0.574 176.724 176.094 0.094 0.000 1.051 101 V CA 2.821 65.203 62.300 0.138 0.000 1.036 101 V CB -1.109 30.771 31.823 0.095 0.000 0.654 101 V HN 0.644 nan 8.190 nan 0.000 0.451 102 P HA -0.115 nan 4.420 nan 0.000 0.214 102 P C 2.035 179.371 177.300 0.060 0.000 1.163 102 P CA 1.871 65.007 63.100 0.059 0.000 0.883 102 P CB -0.089 31.642 31.700 0.052 0.000 0.788 103 S N -1.276 114.471 115.700 0.079 0.000 2.383 103 S HA -0.111 4.359 4.470 0.001 0.000 0.227 103 S C 1.915 176.554 174.600 0.065 0.000 1.026 103 S CA 1.733 59.971 58.200 0.064 0.000 0.981 103 S CB -1.364 61.880 63.200 0.074 0.000 0.818 103 S HN 0.266 nan 8.310 nan 0.000 0.472 104 T N 2.670 117.287 114.554 0.104 0.000 2.746 104 T HA 0.020 4.370 4.350 0.001 0.000 0.267 104 T C 1.722 176.460 174.700 0.063 0.000 1.039 104 T CA 1.040 63.205 62.100 0.108 0.000 1.142 104 T CB -0.382 68.593 68.868 0.178 0.000 0.866 104 T HN 0.313 nan 8.240 nan 0.000 0.444 105 I N 1.385 121.983 120.570 0.047 0.000 2.142 105 I HA -0.199 3.971 4.170 0.001 0.000 0.240 105 I C 2.590 178.710 176.117 0.005 0.000 1.078 105 I CA 1.300 62.609 61.300 0.015 0.000 1.343 105 I CB -0.410 37.603 38.000 0.020 0.000 1.046 105 I HN 0.214 nan 8.210 nan 0.000 0.405 106 N N 0.304 119.017 118.700 0.022 0.000 2.120 106 N HA -0.168 4.573 4.740 0.001 0.000 0.188 106 N C 1.735 177.277 175.510 0.052 0.000 1.024 106 N CA 1.957 55.021 53.050 0.023 0.000 0.852 106 N CB -0.052 38.438 38.487 0.004 0.000 1.003 106 N HN 0.179 nan 8.380 nan 0.000 0.424 107 T N -0.397 114.194 114.554 0.062 0.000 2.777 107 T HA -0.021 4.329 4.350 0.001 0.000 0.266 107 T C 1.818 176.586 174.700 0.114 0.000 1.040 107 T CA 1.230 63.409 62.100 0.131 0.000 1.141 107 T CB -0.541 68.391 68.868 0.107 0.000 0.868 107 T HN 0.408 nan 8.240 nan 0.000 0.444 108 A N 2.058 124.890 122.820 0.019 0.000 1.902 108 A HA -0.144 4.176 4.320 0.001 0.000 0.217 108 A C 2.112 179.436 177.584 -0.433 0.000 1.181 108 A CA 1.810 53.779 52.037 -0.113 0.000 0.623 108 A CB -0.835 18.101 19.000 -0.106 0.000 0.818 108 A HN 0.619 nan 8.150 nan 0.000 0.443 109 N N -2.063 116.431 118.700 -0.344 0.000 2.309 109 N HA -0.148 4.592 4.740 0.001 0.000 0.182 109 N C 1.695 177.226 175.510 0.035 0.000 1.018 109 N CA 1.178 54.003 53.050 -0.375 0.000 0.876 109 N CB -0.237 38.233 38.487 -0.028 0.000 0.972 109 N HN 0.617 nan 8.380 nan 0.000 0.434 110 Y N 1.880 122.167 120.300 -0.022 0.000 2.145 110 Y HA -0.130 4.421 4.550 0.001 0.000 0.286 110 Y C 2.122 178.055 175.900 0.054 0.000 1.145 110 Y CA 1.373 59.514 58.100 0.069 0.000 1.148 110 Y CB -0.206 38.249 38.460 -0.009 0.000 0.981 110 Y HN -0.012 nan 8.280 nan 0.000 0.507 111 M N -0.749 118.756 119.600 -0.159 0.000 2.279 111 M HA -0.243 4.237 4.480 0.001 0.000 0.264 111 M C 2.074 178.338 176.300 -0.060 0.000 1.062 111 M CA 1.183 56.325 55.300 -0.263 0.000 1.099 111 M CB -1.705 30.745 32.600 -0.250 0.000 1.394 111 M HN 0.473 nan 8.290 nan 0.000 0.426 112 Y N -0.851 119.349 120.300 -0.168 0.000 2.128 112 Y HA -0.274 4.277 4.550 0.001 0.000 0.284 112 Y C 2.250 177.966 175.900 -0.307 0.000 1.154 112 Y CA 0.860 58.804 58.100 -0.259 0.000 1.149 112 Y CB -0.533 37.633 38.460 -0.490 0.000 0.976 112 Y HN 0.077 nan 8.280 nan 0.000 0.505 113 F N -0.421 119.624 119.950 0.157 0.000 2.407 113 F HA -0.130 4.397 4.527 0.000 0.000 0.299 113 F C 2.206 177.944 175.800 -0.102 0.000 1.097 113 F CA 0.556 58.576 58.000 0.033 0.000 1.422 113 F CB -0.227 38.785 39.000 0.021 0.000 1.067 113 F HN -0.092 nan 8.300 nan 0.000 0.539 114 R N 0.482 120.924 120.500 -0.095 0.000 2.092 114 R HA -0.010 4.331 4.340 0.001 0.000 0.231 114 R C 2.388 178.618 176.300 -0.118 0.000 1.119 114 R CA 1.129 57.115 56.100 -0.190 0.000 0.970 114 R CB -1.234 28.848 30.300 -0.363 0.000 0.864 114 R HN 0.314 nan 8.270 nan 0.000 0.440 115 A N 1.338 124.115 122.820 -0.072 0.000 1.877 115 A HA -0.138 4.182 4.320 0.001 0.000 0.216 115 A C 2.250 179.731 177.584 -0.171 0.000 1.186 115 A CA 1.457 53.478 52.037 -0.026 0.000 0.620 115 A CB -0.490 18.588 19.000 0.129 0.000 0.822 115 A HN 0.263 nan 8.150 nan 0.000 0.443 116 M N -0.821 118.595 119.600 -0.307 0.000 2.108 116 M HA -0.251 4.229 4.480 0.001 0.000 0.261 116 M C 2.342 178.440 176.300 -0.336 0.000 1.066 116 M CA 2.295 57.152 55.300 -0.738 0.000 1.107 116 M CB -0.233 32.076 32.600 -0.484 0.000 1.356 116 M HN 0.624 nan 8.290 nan 0.000 0.406 117 Q N 0.245 119.952 119.800 -0.154 0.000 2.291 117 Q HA -0.139 4.202 4.340 0.001 0.000 0.206 117 Q C 1.728 177.683 176.000 -0.075 0.000 0.976 117 Q CA 1.089 56.842 55.803 -0.084 0.000 0.875 117 Q CB -0.093 28.611 28.738 -0.056 0.000 0.927 117 Q HN 0.612 nan 8.270 nan 0.000 0.450 118 L N -0.736 120.432 121.223 -0.091 0.000 2.395 118 L HA -0.078 4.262 4.340 0.001 0.000 0.218 118 L C 2.044 178.891 176.870 -0.038 0.000 1.130 118 L CA 0.011 54.818 54.840 -0.055 0.000 0.826 118 L CB 0.027 42.059 42.059 -0.045 0.000 0.941 118 L HN 0.101 nan 8.230 nan 0.000 0.451 119 V N -0.202 119.668 119.914 -0.073 0.000 2.407 119 V HA -0.255 3.866 4.120 0.001 0.000 0.248 119 V C 2.291 178.474 176.094 0.149 0.000 1.055 119 V CA 2.038 64.324 62.300 -0.024 0.000 1.049 119 V CB -0.482 31.235 31.823 -0.175 0.000 0.662 119 V HN 0.613 nan 8.190 nan 0.000 0.455 120 S N -0.679 115.120 115.700 0.164 0.000 2.727 120 S HA -0.066 4.404 4.470 0.001 0.000 0.226 120 S C 1.267 175.865 174.600 -0.003 0.000 0.963 120 S CA 0.490 58.733 58.200 0.071 0.000 0.950 120 S CB -0.267 62.846 63.200 -0.144 0.000 0.779 120 S HN 0.742 nan 8.310 nan 0.000 0.532 121 Q N -0.187 119.627 119.800 0.023 0.000 2.194 121 Q HA 0.406 4.746 4.340 0.001 0.000 0.214 121 Q C 1.100 177.112 176.000 0.021 0.000 0.838 121 Q CA -0.080 55.726 55.803 0.005 0.000 0.972 121 Q CB 0.234 28.970 28.738 -0.004 0.000 1.131 121 Q HN 0.512 nan 8.270 nan 0.000 0.498 122 L N -0.469 120.783 121.223 0.048 0.000 2.416 122 L HA 0.186 4.526 4.340 0.001 0.000 0.216 122 L C 0.272 177.173 176.870 0.051 0.000 1.098 122 L CA 0.755 55.622 54.840 0.045 0.000 0.840 122 L CB 0.640 42.728 42.059 0.048 0.000 0.981 122 L HN 0.053 nan 8.230 nan 0.000 0.462 123 T N -2.652 111.944 114.554 0.070 0.000 2.802 123 T HA 0.245 4.595 4.350 0.001 0.000 0.311 123 T C 0.354 175.074 174.700 0.034 0.000 1.405 123 T CA -0.296 61.841 62.100 0.062 0.000 1.016 123 T CB 2.014 70.940 68.868 0.096 0.000 1.352 123 T HN -0.047 nan 8.240 nan 0.000 0.498 124 T N -1.945 112.619 114.554 0.017 0.000 3.003 124 T HA 0.290 4.641 4.350 0.001 0.000 0.261 124 T C 0.219 174.920 174.700 0.001 0.000 1.003 124 T CA -0.308 61.782 62.100 -0.017 0.000 0.917 124 T CB -0.007 68.850 68.868 -0.018 0.000 1.084 124 T HN 0.352 nan 8.240 nan 0.000 0.522 125 K N 2.506 122.929 120.400 0.038 0.000 2.310 125 K HA 0.251 4.572 4.320 0.001 0.000 0.290 125 K C 0.768 177.426 176.600 0.096 0.000 1.077 125 K CA -0.435 55.883 56.287 0.052 0.000 0.922 125 K CB 1.004 33.535 32.500 0.051 0.000 1.057 125 K HN 0.038 nan 8.250 nan 0.000 0.479 126 E N 2.543 122.792 120.200 0.081 0.000 2.114 126 E HA -0.188 4.162 4.350 0.001 0.000 0.199 126 E C -0.947 175.764 176.600 0.186 0.000 1.008 126 E CA 1.754 58.232 56.400 0.130 0.000 0.810 126 E CB -1.018 28.730 29.700 0.081 0.000 0.739 126 E HN 0.516 nan 8.360 nan 0.000 0.456 127 P HA -0.102 nan 4.420 nan 0.000 0.215 127 P C 1.779 179.148 177.300 0.115 0.000 1.157 127 P CA 0.623 63.776 63.100 0.087 0.000 0.859 127 P CB -0.059 31.661 31.700 0.034 0.000 0.786 128 L N -1.244 120.042 121.223 0.105 0.000 2.017 128 L HA -0.179 4.161 4.340 0.001 0.000 0.208 128 L C 2.377 179.314 176.870 0.112 0.000 1.073 128 L CA 1.830 56.725 54.840 0.091 0.000 0.745 128 L CB -1.692 40.414 42.059 0.078 0.000 0.894 128 L HN -0.081 nan 8.230 nan 0.000 0.432 129 Y N -0.450 119.879 120.300 0.047 0.000 2.114 129 Y HA -0.346 4.204 4.550 0.000 0.000 0.282 129 Y C 2.866 178.795 175.900 0.047 0.000 1.165 129 Y CA 2.347 60.465 58.100 0.029 0.000 1.148 129 Y CB -0.728 37.740 38.460 0.013 0.000 0.972 129 Y HN 0.457 nan 8.280 nan 0.000 0.504 130 H N 0.415 119.472 119.070 -0.022 0.000 2.426 130 H HA -0.162 4.394 4.556 0.001 0.000 0.298 130 H C 1.428 176.671 175.328 -0.142 0.000 1.107 130 H CA 1.929 57.922 56.048 -0.092 0.000 1.298 130 H CB -0.115 29.662 29.762 0.025 0.000 1.377 130 H HN 0.444 nan 8.280 nan 0.000 0.519 131 N N 0.315 119.060 118.700 0.076 0.000 2.376 131 N HA -0.048 4.693 4.740 0.001 0.000 0.177 131 N C 2.302 177.782 175.510 -0.050 0.000 1.024 131 N CA 0.309 53.384 53.050 0.041 0.000 0.893 131 N CB -0.042 38.472 38.487 0.045 0.000 0.980 131 N HN 0.377 nan 8.380 nan 0.000 0.439 132 L N 0.418 121.562 121.223 -0.130 0.000 2.109 132 L HA -0.012 4.328 4.340 0.001 0.000 0.207 132 L C 1.943 178.704 176.870 -0.182 0.000 1.086 132 L CA 0.584 55.342 54.840 -0.136 0.000 0.760 132 L CB -0.216 41.753 42.059 -0.151 0.000 0.910 132 L HN 0.057 nan 8.230 nan 0.000 0.437 133 I N -0.126 120.215 120.570 -0.381 0.000 2.252 133 I HA -0.210 3.961 4.170 0.001 0.000 0.245 133 I C 2.528 178.577 176.117 -0.113 0.000 1.102 133 I CA 1.570 62.672 61.300 -0.331 0.000 1.385 133 I CB -1.280 36.395 38.000 -0.541 0.000 1.064 133 I HN 0.238 nan 8.210 nan 0.000 0.414 134 T N 1.469 115.947 114.554 -0.127 0.000 2.746 134 T HA -0.098 4.252 4.350 0.001 0.000 0.267 134 T C 2.073 176.774 174.700 0.000 0.000 1.039 134 T CA 1.222 63.298 62.100 -0.041 0.000 1.142 134 T CB -0.175 68.697 68.868 0.007 0.000 0.866 134 T HN 0.206 nan 8.240 nan 0.000 0.444 135 I N 0.149 120.722 120.570 0.005 0.000 2.202 135 I HA -0.107 4.064 4.170 0.001 0.000 0.242 135 I C 2.086 178.218 176.117 0.026 0.000 1.091 135 I CA 1.236 62.543 61.300 0.012 0.000 1.368 135 I CB -0.368 37.639 38.000 0.012 0.000 1.058 135 I HN 0.157 nan 8.210 nan 0.000 0.410 136 F N 2.166 122.054 119.950 -0.104 0.000 2.065 136 F HA -0.340 4.187 4.527 0.000 0.000 0.298 136 F C 2.389 178.127 175.800 -0.103 0.000 1.112 136 F CA 2.239 60.173 58.000 -0.110 0.000 1.212 136 F CB -0.409 38.516 39.000 -0.125 0.000 0.975 136 F HN 0.080 nan 8.300 nan 0.000 0.476 137 N N 0.460 119.238 118.700 0.130 0.000 2.120 137 N HA -0.185 4.555 4.740 0.001 0.000 0.188 137 N C 1.725 177.196 175.510 -0.064 0.000 1.024 137 N CA 1.922 54.990 53.050 0.031 0.000 0.852 137 N CB -0.312 38.220 38.487 0.075 0.000 1.003 137 N HN 0.521 nan 8.380 nan 0.000 0.424 138 E N -0.151 120.020 120.200 -0.048 0.000 2.031 138 E HA -0.135 4.215 4.350 0.001 0.000 0.193 138 E C 1.586 178.134 176.600 -0.086 0.000 0.994 138 E CA 0.924 57.293 56.400 -0.052 0.000 0.800 138 E CB -0.041 29.641 29.700 -0.030 0.000 0.752 138 E HN 0.363 nan 8.360 nan 0.000 0.447 139 E N 0.660 120.786 120.200 -0.122 0.000 2.150 139 E HA -0.121 4.230 4.350 0.001 0.000 0.193 139 E C 2.178 178.654 176.600 -0.206 0.000 0.985 139 E CA 0.555 56.865 56.400 -0.150 0.000 0.814 139 E CB -0.103 29.501 29.700 -0.159 0.000 0.752 139 E HN 0.305 nan 8.360 nan 0.000 0.466 140 L N 0.183 121.234 121.223 -0.288 0.000 2.109 140 L HA -0.068 4.272 4.340 0.001 0.000 0.207 140 L C 2.395 179.235 176.870 -0.050 0.000 1.086 140 L CA 0.547 55.218 54.840 -0.282 0.000 0.760 140 L CB -0.176 41.596 42.059 -0.477 0.000 0.910 140 L HN 0.091 nan 8.230 nan 0.000 0.437 141 I N -0.078 120.451 120.570 -0.069 0.000 2.315 141 I HA -0.286 3.885 4.170 0.001 0.000 0.248 141 I C 2.087 178.197 176.117 -0.012 0.000 1.117 141 I CA 0.950 62.237 61.300 -0.022 0.000 1.404 141 I CB -0.229 37.748 38.000 -0.037 0.000 1.071 141 I HN 0.357 nan 8.210 nan 0.000 0.419 142 N N 0.680 119.349 118.700 -0.051 0.000 2.171 142 N HA -0.089 4.651 4.740 0.001 0.000 0.184 142 N C 1.946 177.408 175.510 -0.079 0.000 1.021 142 N CA 1.159 54.175 53.050 -0.057 0.000 0.854 142 N CB -0.350 38.099 38.487 -0.062 0.000 0.994 142 N HN 0.285 nan 8.380 nan 0.000 0.426 143 L N 0.642 121.789 121.223 -0.126 0.000 2.012 143 L HA -0.181 4.159 4.340 0.001 0.000 0.210 143 L C 2.241 178.971 176.870 -0.233 0.000 1.073 143 L CA 1.196 55.911 54.840 -0.209 0.000 0.748 143 L CB -0.519 41.344 42.059 -0.326 0.000 0.891 143 L HN 0.326 nan 8.230 nan 0.000 0.431 144 H N -0.435 118.563 119.070 -0.120 0.000 2.457 144 H HA -0.048 4.508 4.556 0.000 0.000 0.294 144 H C 2.432 177.709 175.328 -0.084 0.000 1.064 144 H CA 1.022 57.017 56.048 -0.087 0.000 1.330 144 H CB 0.132 29.849 29.762 -0.076 0.000 1.395 144 H HN 0.334 nan 8.280 nan 0.000 0.541 145 R N -0.075 120.432 120.500 0.011 0.000 2.066 145 R HA -0.065 4.275 4.340 0.001 0.000 0.232 145 R C 2.685 178.923 176.300 -0.102 0.000 1.131 145 R CA 0.969 57.044 56.100 -0.042 0.000 0.955 145 R CB -0.360 29.914 30.300 -0.043 0.000 0.851 145 R HN 0.249 nan 8.270 nan 0.000 0.432 146 G N 0.534 109.267 108.800 -0.111 0.000 2.421 146 G HA2 -0.341 3.619 3.960 0.001 0.000 0.216 146 G HA3 -0.341 3.619 3.960 0.001 0.000 0.216 146 G C 1.360 176.153 174.900 -0.177 0.000 1.171 146 G CA 0.731 45.740 45.100 -0.152 0.000 0.775 146 G HN 0.250 nan 8.290 nan 0.000 0.543 147 Q N 0.683 120.401 119.800 -0.137 0.000 2.096 147 Q HA 0.026 4.366 4.340 0.001 0.000 0.204 147 Q C 2.541 178.481 176.000 -0.100 0.000 0.982 147 Q CA 2.185 57.920 55.803 -0.112 0.000 0.850 147 Q CB -0.995 27.672 28.738 -0.118 0.000 0.901 147 Q HN 0.320 nan 8.270 nan 0.000 0.422 148 G N 0.568 109.319 108.800 -0.082 0.000 2.491 148 G HA2 -0.262 3.698 3.960 0.001 0.000 0.218 148 G HA3 -0.262 3.698 3.960 0.001 0.000 0.218 148 G C 1.367 176.180 174.900 -0.144 0.000 1.180 148 G CA 1.086 46.151 45.100 -0.059 0.000 0.774 148 G HN 0.390 nan 8.290 nan 0.000 0.562 149 L N 0.070 121.098 121.223 -0.325 0.000 2.046 149 L HA -0.064 4.276 4.340 0.001 0.000 0.208 149 L C 2.588 178.938 176.870 -0.867 0.000 1.077 149 L CA 1.421 55.832 54.840 -0.714 0.000 0.747 149 L CB -0.431 41.040 42.059 -0.980 0.000 0.896 149 L HN 0.193 nan 8.230 nan 0.000 0.432 150 D N 0.442 120.526 120.400 -0.526 0.000 2.123 150 D HA -0.198 4.443 4.640 0.001 0.000 0.196 150 D C 2.142 178.419 176.300 -0.039 0.000 0.992 150 D CA 1.352 55.224 54.000 -0.214 0.000 0.833 150 D CB 0.029 40.782 40.800 -0.079 0.000 0.954 150 D HN 0.239 nan 8.370 nan 0.000 0.455 151 I N -0.685 119.862 120.570 -0.038 0.000 2.252 151 I HA -0.233 3.937 4.170 0.001 0.000 0.245 151 I C 1.967 178.146 176.117 0.104 0.000 1.102 151 I CA 0.697 62.020 61.300 0.039 0.000 1.385 151 I CB -0.300 37.726 38.000 0.044 0.000 1.064 151 I HN 0.098 nan 8.210 nan 0.000 0.414 152 Y N 1.054 121.364 120.300 0.017 0.000 2.097 152 Y HA -0.302 4.248 4.550 0.001 0.000 0.282 152 Y C 2.307 178.424 175.900 0.361 0.000 1.152 152 Y CA 1.825 60.048 58.100 0.205 0.000 1.136 152 Y CB -0.256 38.221 38.460 0.028 0.000 0.975 152 Y HN 0.115 nan 8.280 nan 0.000 0.498 153 W N 0.558 122.042 121.300 0.306 0.000 2.321 153 W HA -0.211 4.450 4.660 0.000 0.000 0.306 153 W C 2.710 179.278 176.519 0.081 0.000 1.217 153 W CA 1.685 59.152 57.345 0.204 0.000 1.257 153 W CB -1.299 28.265 29.460 0.174 0.000 1.145 153 W HN 0.147 nan 8.180 nan 0.000 0.509 154 R N 0.430 121.104 120.500 0.290 0.000 2.066 154 R HA -0.141 4.200 4.340 0.001 0.000 0.232 154 R C 1.552 177.847 176.300 -0.008 0.000 1.131 154 R CA 2.011 58.186 56.100 0.125 0.000 0.955 154 R CB -0.402 29.955 30.300 0.095 0.000 0.851 154 R HN -0.061 nan 8.270 nan 0.000 0.432 155 D N -0.696 119.648 120.400 -0.094 0.000 2.249 155 D HA -0.055 4.585 4.640 0.001 0.000 0.205 155 D C 0.734 176.649 176.300 -0.642 0.000 0.962 155 D CA 0.928 54.712 54.000 -0.360 0.000 0.860 155 D CB 0.116 40.652 40.800 -0.441 0.000 0.955 155 D HN 0.215 nan 8.370 nan 0.000 0.505 156 F N 0.184 119.981 119.950 -0.255 0.000 2.641 156 F HA 0.235 4.762 4.527 0.001 0.000 0.302 156 F C 0.587 176.341 175.800 -0.077 0.000 1.098 156 F CA -0.714 57.136 58.000 -0.251 0.000 1.318 156 F CB 0.021 38.664 39.000 -0.595 0.000 1.035 156 F HN -0.168 nan 8.300 nan 0.000 0.551 157 L N 3.985 125.233 121.223 0.041 0.000 2.514 157 L HA 0.082 4.423 4.340 0.001 0.000 0.280 157 L C -1.483 175.408 176.870 0.036 0.000 1.223 157 L CA -0.719 54.158 54.840 0.061 0.000 0.864 157 L CB 0.279 42.356 42.059 0.029 0.000 1.118 157 L HN -0.112 nan 8.230 nan 0.000 0.494 158 P HA 0.058 nan 4.420 nan 0.000 0.248 158 P C 0.422 177.780 177.300 0.096 0.000 1.708 158 P CA -0.118 63.021 63.100 0.065 0.000 1.062 158 P CB 0.313 32.046 31.700 0.055 0.000 1.562 159 E N 0.822 121.107 120.200 0.141 0.000 2.171 159 E HA -0.096 4.254 4.350 0.001 0.000 0.197 159 E C 0.156 176.857 176.600 0.167 0.000 0.997 159 E CA 0.931 57.436 56.400 0.175 0.000 0.810 159 E CB 0.024 29.883 29.700 0.265 0.000 0.738 159 E HN 0.345 nan 8.360 nan 0.000 0.467 160 I N 1.640 122.310 120.570 0.168 0.000 2.548 160 I HA 0.229 4.399 4.170 0.001 0.000 0.287 160 I C -0.846 175.223 176.117 -0.081 0.000 1.103 160 I CA -0.741 60.603 61.300 0.073 0.000 1.049 160 I CB 2.071 40.177 38.000 0.178 0.000 1.232 160 I HN -0.061 nan 8.210 nan 0.000 0.429 161 I N 7.863 128.360 120.570 -0.122 0.000 2.347 161 I HA 0.282 4.452 4.170 0.001 0.000 0.283 161 I C -2.000 173.937 176.117 -0.301 0.000 1.058 161 I CA -1.844 59.356 61.300 -0.166 0.000 1.202 161 I CB 0.676 38.648 38.000 -0.047 0.000 1.386 161 I HN 0.230 nan 8.210 nan 0.000 0.475 162 P HA 0.114 nan 4.420 nan 0.000 0.269 162 P C 0.182 177.270 177.300 -0.354 0.000 1.209 162 P CA 0.069 62.760 63.100 -0.682 0.000 0.776 162 P CB 0.779 31.627 31.700 -1.420 0.000 0.876 163 T N -1.353 113.062 114.554 -0.231 0.000 2.810 163 T HA 0.096 4.446 4.350 0.001 0.000 0.277 163 T C 1.336 175.987 174.700 -0.082 0.000 0.973 163 T CA -0.355 61.662 62.100 -0.137 0.000 0.949 163 T CB 0.653 69.478 68.868 -0.072 0.000 1.075 163 T HN 0.472 nan 8.240 nan 0.000 0.537 164 Q N -0.189 119.575 119.800 -0.060 0.000 2.084 164 Q HA -0.184 4.157 4.340 0.001 0.000 0.202 164 Q C 2.214 178.322 176.000 0.181 0.000 0.978 164 Q CA 1.880 57.691 55.803 0.013 0.000 0.844 164 Q CB -0.160 28.589 28.738 0.018 0.000 0.898 164 Q HN 0.911 nan 8.270 nan 0.000 0.426 165 E N -0.069 120.216 120.200 0.142 0.000 2.051 165 E HA -0.219 4.132 4.350 0.001 0.000 0.192 165 E C 2.036 178.742 176.600 0.176 0.000 0.991 165 E CA 1.304 57.803 56.400 0.166 0.000 0.799 165 E CB -0.109 29.663 29.700 0.120 0.000 0.748 165 E HN 0.414 nan 8.360 nan 0.000 0.449 166 M N -0.161 119.521 119.600 0.138 0.000 2.080 166 M HA -0.197 4.284 4.480 0.001 0.000 0.260 166 M C 2.373 178.882 176.300 0.348 0.000 1.068 166 M CA 1.830 57.248 55.300 0.196 0.000 1.109 166 M CB -0.619 32.005 32.600 0.041 0.000 1.342 166 M HN 0.273 nan 8.290 nan 0.000 0.405 167 Y N 1.332 121.727 120.300 0.158 0.000 2.165 167 Y HA -0.219 4.331 4.550 0.000 0.000 0.286 167 Y C 1.936 177.999 175.900 0.271 0.000 1.155 167 Y CA 1.620 59.889 58.100 0.280 0.000 1.164 167 Y CB -0.255 38.292 38.460 0.145 0.000 0.978 167 Y HN 0.089 nan 8.280 nan 0.000 0.513 168 L N 0.233 121.639 121.223 0.306 0.000 2.093 168 L HA -0.235 4.105 4.340 0.001 0.000 0.208 168 L C 2.115 179.025 176.870 0.066 0.000 1.085 168 L CA 1.233 56.189 54.840 0.193 0.000 0.755 168 L CB -0.590 41.639 42.059 0.284 0.000 0.904 168 L HN 0.326 nan 8.230 nan 0.000 0.435 169 N N -0.260 118.503 118.700 0.104 0.000 2.216 169 N HA -0.174 4.567 4.740 0.001 0.000 0.183 169 N C 1.855 177.376 175.510 0.018 0.000 1.017 169 N CA 1.092 54.183 53.050 0.068 0.000 0.861 169 N CB -0.172 38.374 38.487 0.098 0.000 0.986 169 N HN 0.286 nan 8.380 nan 0.000 0.428 170 M N 1.119 120.735 119.600 0.026 0.000 2.159 170 M HA -0.069 4.411 4.480 0.001 0.000 0.263 170 M C 1.584 177.805 176.300 -0.132 0.000 1.063 170 M CA 1.098 56.354 55.300 -0.074 0.000 1.110 170 M CB -0.347 32.195 32.600 -0.097 0.000 1.374 170 M HN -0.152 nan 8.290 nan 0.000 0.411 171 V N 0.947 120.742 119.914 -0.198 0.000 2.407 171 V HA -0.302 3.818 4.120 0.001 0.000 0.248 171 V C 2.743 178.791 176.094 -0.076 0.000 1.055 171 V CA 1.385 63.576 62.300 -0.183 0.000 1.049 171 V CB -0.643 31.021 31.823 -0.264 0.000 0.662 171 V HN 0.461 nan 8.190 nan 0.000 0.455 172 M N -0.125 119.442 119.600 -0.054 0.000 2.082 172 M HA -0.183 4.297 4.480 0.001 0.000 0.258 172 M C 2.198 178.478 176.300 -0.033 0.000 1.071 172 M CA 1.902 57.181 55.300 -0.034 0.000 1.103 172 M CB -1.429 31.160 32.600 -0.017 0.000 1.307 172 M HN 0.444 nan 8.290 nan 0.000 0.409 173 N N 0.333 119.006 118.700 -0.044 0.000 2.013 173 N HA -0.192 4.548 4.740 0.001 0.000 0.195 173 N C 1.725 177.195 175.510 -0.067 0.000 1.051 173 N CA 1.398 54.414 53.050 -0.056 0.000 0.851 173 N CB -0.537 37.910 38.487 -0.066 0.000 1.044 173 N HN 0.362 nan 8.380 nan 0.000 0.422 174 K N 0.220 120.573 120.400 -0.078 0.000 2.001 174 K HA -0.129 4.191 4.320 0.001 0.000 0.214 174 K C 1.678 178.257 176.600 -0.035 0.000 1.050 174 K CA 2.101 58.342 56.287 -0.077 0.000 0.934 174 K CB -0.049 32.404 32.500 -0.079 0.000 0.718 174 K HN 0.195 nan 8.250 nan 0.000 0.443 175 T N -1.220 113.348 114.554 0.023 0.000 3.033 175 T HA 0.072 4.423 4.350 0.001 0.000 0.248 175 T C 1.751 176.600 174.700 0.248 0.000 1.040 175 T CA 0.569 62.747 62.100 0.130 0.000 1.133 175 T CB 0.048 69.050 68.868 0.223 0.000 0.895 175 T HN 0.444 nan 8.240 nan 0.000 0.465 176 G N 1.365 110.241 108.800 0.126 0.000 2.448 176 G HA2 -0.034 3.926 3.960 0.001 0.000 0.219 176 G HA3 -0.034 3.926 3.960 0.001 0.000 0.219 176 G C 1.669 176.636 174.900 0.112 0.000 1.127 176 G CA 0.920 46.087 45.100 0.112 0.000 0.766 176 G HN 0.541 nan 8.290 nan 0.000 0.552 177 G N 0.944 109.758 108.800 0.023 0.000 2.529 177 G HA2 -0.264 3.696 3.960 0.001 0.000 0.219 177 G HA3 -0.264 3.696 3.960 0.001 0.000 0.219 177 G C 1.724 176.574 174.900 -0.084 0.000 1.177 177 G CA 0.861 45.932 45.100 -0.049 0.000 0.773 177 G HN 0.410 nan 8.290 nan 0.000 0.573 178 L N -0.941 120.202 121.223 -0.133 0.000 2.109 178 L HA 0.067 4.407 4.340 0.001 0.000 0.207 178 L C 2.815 179.547 176.870 -0.229 0.000 1.086 178 L CA 0.802 55.498 54.840 -0.239 0.000 0.760 178 L CB -0.253 41.588 42.059 -0.363 0.000 0.910 178 L HN 0.215 nan 8.230 nan 0.000 0.437 179 F N 0.173 120.024 119.950 -0.165 0.000 2.065 179 F HA -0.272 4.255 4.527 0.000 0.000 0.298 179 F C 2.776 178.513 175.800 -0.105 0.000 1.112 179 F CA 1.573 59.484 58.000 -0.150 0.000 1.212 179 F CB -0.493 38.408 39.000 -0.165 0.000 0.975 179 F HN -0.043 nan 8.300 nan 0.000 0.476 180 R N -0.205 120.354 120.500 0.099 0.000 2.081 180 R HA -0.168 4.173 4.340 0.001 0.000 0.235 180 R C 2.157 178.454 176.300 -0.005 0.000 1.131 180 R CA 1.392 57.513 56.100 0.035 0.000 0.960 180 R CB -0.894 29.414 30.300 0.012 0.000 0.856 180 R HN 0.257 nan 8.270 nan 0.000 0.436 181 L N 0.971 122.166 121.223 -0.046 0.000 2.012 181 L HA -0.162 4.178 4.340 0.001 0.000 0.210 181 L C 1.836 178.684 176.870 -0.036 0.000 1.073 181 L CA 2.043 56.845 54.840 -0.064 0.000 0.748 181 L CB -0.974 41.007 42.059 -0.130 0.000 0.891 181 L HN 0.048 nan 8.230 nan 0.000 0.431 182 T N 0.133 114.657 114.554 -0.049 0.000 2.674 182 T HA -0.197 4.154 4.350 0.001 0.000 0.265 182 T C 1.842 176.541 174.700 -0.002 0.000 1.039 182 T CA 1.836 63.916 62.100 -0.033 0.000 1.150 182 T CB -0.553 68.277 68.868 -0.062 0.000 0.864 182 T HN 0.353 nan 8.240 nan 0.000 0.427 183 L N 1.299 122.532 121.223 0.016 0.000 1.989 183 L HA -0.055 4.285 4.340 0.001 0.000 0.211 183 L C 2.538 179.420 176.870 0.020 0.000 1.071 183 L CA 1.763 56.622 54.840 0.031 0.000 0.749 183 L CB -0.447 41.645 42.059 0.056 0.000 0.890 183 L HN 0.075 nan 8.230 nan 0.000 0.431 184 R N -0.813 119.696 120.500 0.015 0.000 2.127 184 R HA -0.151 4.189 4.340 0.001 0.000 0.238 184 R C 2.282 178.589 176.300 0.010 0.000 1.134 184 R CA 1.576 57.683 56.100 0.012 0.000 0.975 184 R CB -0.539 29.765 30.300 0.007 0.000 0.865 184 R HN 0.416 nan 8.270 nan 0.000 0.447 185 L N 0.073 121.302 121.223 0.010 0.000 2.027 185 L HA -0.171 4.170 4.340 0.001 0.000 0.206 185 L C 2.534 179.411 176.870 0.012 0.000 1.074 185 L CA 1.377 56.225 54.840 0.013 0.000 0.745 185 L CB -0.277 41.793 42.059 0.019 0.000 0.898 185 L HN 0.247 nan 8.230 nan 0.000 0.433 186 M N -0.792 118.814 119.600 0.011 0.000 2.086 186 M HA -0.221 4.260 4.480 0.001 0.000 0.261 186 M C 2.095 178.399 176.300 0.007 0.000 1.067 186 M CA 1.734 57.040 55.300 0.010 0.000 1.116 186 M CB -0.440 32.167 32.600 0.010 0.000 1.348 186 M HN 0.205 nan 8.290 nan 0.000 0.407 187 E N 0.389 120.593 120.200 0.007 0.000 2.110 187 E HA -0.152 4.199 4.350 0.001 0.000 0.193 187 E C 2.017 178.620 176.600 0.006 0.000 0.988 187 E CA 1.210 57.611 56.400 0.003 0.000 0.804 187 E CB -0.129 29.573 29.700 0.003 0.000 0.745 187 E HN 0.509 nan 8.360 nan 0.000 0.458 188 A N 0.626 123.451 122.820 0.009 0.000 2.066 188 A HA -0.049 4.271 4.320 0.001 0.000 0.218 188 A C 2.003 179.595 177.584 0.013 0.000 1.157 188 A CA 0.716 52.760 52.037 0.011 0.000 0.670 188 A CB -0.164 18.843 19.000 0.012 0.000 0.804 188 A HN 0.128 nan 8.150 nan 0.000 0.453 189 L N -0.697 120.534 121.223 0.013 0.000 2.477 189 L HA 0.089 4.430 4.340 0.001 0.000 0.220 189 L C 1.266 178.143 176.870 0.011 0.000 1.106 189 L CA 0.024 54.873 54.840 0.015 0.000 0.851 189 L CB -0.004 42.064 42.059 0.015 0.000 0.994 189 L HN 0.300 nan 8.230 nan 0.000 0.462 190 S N 1.845 117.549 115.700 0.007 0.000 2.714 190 S HA 0.011 4.482 4.470 0.001 0.000 0.318 190 S C -0.847 173.756 174.600 0.004 0.000 1.219 190 S CA -1.104 57.099 58.200 0.004 0.000 1.175 190 S CB 0.440 63.639 63.200 -0.001 0.000 0.961 190 S HN 0.108 nan 8.310 nan 0.000 0.518 191 P HA -0.080 nan 4.420 nan 0.000 0.216 191 P C 0.944 178.246 177.300 0.003 0.000 1.150 191 P CA 0.542 63.645 63.100 0.005 0.000 0.837 191 P CB -0.162 31.541 31.700 0.005 0.000 0.786 198 S N -0.189 115.506 115.700 -0.009 0.000 2.576 198 S HA 0.282 4.752 4.470 0.001 0.000 0.276 198 S C 1.099 175.661 174.600 -0.063 0.000 1.339 198 S CA -0.706 57.466 58.200 -0.047 0.000 1.039 198 S CB 0.059 63.278 63.200 0.031 0.000 0.902 198 S HN 0.479 nan 8.310 nan 0.000 0.516 199 L N 4.738 125.933 121.223 -0.046 0.000 2.611 199 L HA 0.114 4.454 4.340 0.001 0.000 0.229 199 L C 1.768 178.732 176.870 0.157 0.000 1.137 199 L CA -0.061 54.810 54.840 0.052 0.000 0.901 199 L CB -0.255 41.827 42.059 0.039 0.000 1.098 199 L HN 0.546 nan 8.230 nan 0.000 0.456 200 V N 1.173 121.148 119.914 0.101 0.000 2.255 200 V HA -0.184 3.936 4.120 0.001 0.000 0.247 200 V C -0.043 176.092 176.094 0.069 0.000 1.051 200 V CA 2.127 64.473 62.300 0.077 0.000 1.018 200 V CB -1.263 30.592 31.823 0.053 0.000 0.641 200 V HN 0.356 nan 8.190 nan 0.000 0.445 201 P HA -0.222 nan 4.420 nan 0.000 0.215 201 P C 1.750 179.054 177.300 0.006 0.000 1.157 201 P CA 1.696 64.846 63.100 0.083 0.000 0.874 201 P CB -0.167 31.650 31.700 0.194 0.000 0.790 202 F N -0.357 119.570 119.950 -0.037 0.000 2.171 202 F HA -0.146 4.381 4.527 0.001 0.000 0.300 202 F C 1.921 177.635 175.800 -0.143 0.000 1.090 202 F CA 1.205 59.135 58.000 -0.117 0.000 1.293 202 F CB -0.809 38.197 39.000 0.010 0.000 1.013 202 F HN -0.237 nan 8.300 nan 0.000 0.486 203 I N 0.922 121.366 120.570 -0.210 0.000 2.439 203 I HA -0.219 3.951 4.170 0.001 0.000 0.251 203 I C 1.966 177.842 176.117 -0.402 0.000 1.139 203 I CA 1.326 62.429 61.300 -0.328 0.000 1.438 203 I CB -0.931 37.056 38.000 -0.020 0.000 1.085 203 I HN 0.201 nan 8.210 nan 0.000 0.427 204 N N -0.336 118.209 118.700 -0.258 0.000 2.106 204 N HA -0.197 4.544 4.740 0.001 0.000 0.188 204 N C 1.774 177.091 175.510 -0.322 0.000 1.029 204 N CA 1.038 53.950 53.050 -0.229 0.000 0.848 204 N CB -0.156 38.260 38.487 -0.119 0.000 1.007 204 N HN 0.193 nan 8.380 nan 0.000 0.423 205 L N 1.009 122.010 121.223 -0.369 0.000 2.083 205 L HA -0.060 4.280 4.340 0.001 0.000 0.209 205 L C 1.872 178.465 176.870 -0.462 0.000 1.083 205 L CA 1.304 55.914 54.840 -0.384 0.000 0.752 205 L CB -0.627 41.161 42.059 -0.452 0.000 0.899 205 L HN 0.173 nan 8.230 nan 0.000 0.433 206 L N -0.230 120.587 121.223 -0.676 0.000 2.093 206 L HA 0.018 4.359 4.340 0.001 0.000 0.208 206 L C 2.354 178.768 176.870 -0.761 0.000 1.085 206 L CA 1.967 56.384 54.840 -0.705 0.000 0.755 206 L CB -1.378 40.155 42.059 -0.876 0.000 0.904 206 L HN 0.326 nan 8.230 nan 0.000 0.435 207 G N -0.525 107.649 108.800 -1.043 0.000 2.418 207 G HA2 -0.239 3.721 3.960 0.001 0.000 0.217 207 G HA3 -0.239 3.721 3.960 0.001 0.000 0.217 207 G C 1.655 176.381 174.900 -0.289 0.000 1.158 207 G CA 1.091 45.569 45.100 -1.036 0.000 0.771 207 G HN 0.447 nan 8.290 nan 0.000 0.545 208 I N 0.440 120.868 120.570 -0.237 0.000 2.202 208 I HA -0.117 4.054 4.170 0.001 0.000 0.242 208 I C 2.661 178.735 176.117 -0.071 0.000 1.091 208 I CA 0.742 61.988 61.300 -0.091 0.000 1.368 208 I CB -0.157 37.799 38.000 -0.072 0.000 1.058 208 I HN 0.139 nan 8.210 nan 0.000 0.410 209 I N -0.243 120.246 120.570 -0.135 0.000 2.208 209 I HA -0.364 3.806 4.170 0.001 0.000 0.245 209 I C 2.626 178.707 176.117 -0.060 0.000 1.097 209 I CA 1.740 62.971 61.300 -0.114 0.000 1.363 209 I CB -0.452 37.458 38.000 -0.149 0.000 1.051 209 I HN 0.248 nan 8.210 nan 0.000 0.413 210 Y N 1.511 121.725 120.300 -0.144 0.000 2.128 210 Y HA -0.369 4.181 4.550 0.000 0.000 0.284 210 Y C 2.713 178.631 175.900 0.029 0.000 1.154 210 Y CA 2.107 60.188 58.100 -0.033 0.000 1.149 210 Y CB -0.182 38.301 38.460 0.039 0.000 0.976 210 Y HN 0.118 nan 8.280 nan 0.000 0.505 211 Q N 0.640 120.561 119.800 0.201 0.000 2.079 211 Q HA -0.111 4.229 4.340 0.001 0.000 0.200 211 Q C 2.017 178.066 176.000 0.081 0.000 0.974 211 Q CA 2.141 58.042 55.803 0.162 0.000 0.840 211 Q CB -0.467 28.397 28.738 0.210 0.000 0.898 211 Q HN 0.698 nan 8.270 nan 0.000 0.430 212 I N -0.281 120.310 120.570 0.036 0.000 2.394 212 I HA -0.220 3.951 4.170 0.001 0.000 0.251 212 I C 2.497 178.589 176.117 -0.042 0.000 1.136 212 I CA 0.972 62.251 61.300 -0.036 0.000 1.425 212 I CB -0.242 37.563 38.000 -0.325 0.000 1.079 212 I HN 0.179 nan 8.210 nan 0.000 0.425 213 R N 0.894 121.338 120.500 -0.093 0.000 2.073 213 R HA -0.208 4.133 4.340 0.001 0.000 0.229 213 R C 2.093 178.365 176.300 -0.046 0.000 1.120 213 R CA 1.888 57.946 56.100 -0.070 0.000 0.967 213 R CB -0.187 30.032 30.300 -0.135 0.000 0.862 213 R HN 0.276 nan 8.270 nan 0.000 0.436 214 D N 0.652 120.953 120.400 -0.164 0.000 2.092 214 D HA -0.193 4.447 4.640 0.001 0.000 0.193 214 D C 1.200 177.488 176.300 -0.021 0.000 0.994 214 D CA 1.744 55.659 54.000 -0.142 0.000 0.828 214 D CB -0.320 40.366 40.800 -0.190 0.000 0.963 214 D HN 0.130 nan 8.370 nan 0.000 0.450 215 D N -0.995 119.433 120.400 0.046 0.000 2.106 215 D HA -0.203 4.437 4.640 0.001 0.000 0.191 215 D C 1.846 178.198 176.300 0.087 0.000 0.997 215 D CA 1.048 55.103 54.000 0.091 0.000 0.834 215 D CB -0.730 40.172 40.800 0.169 0.000 0.956 215 D HN 0.348 nan 8.370 nan 0.000 0.448 216 Y N 1.344 121.628 120.300 -0.026 0.000 2.036 216 Y HA -0.175 4.375 4.550 0.001 0.000 0.273 216 Y C 2.281 178.152 175.900 -0.048 0.000 1.135 216 Y CA 1.513 59.593 58.100 -0.033 0.000 1.106 216 Y CB -0.663 37.770 38.460 -0.044 0.000 0.976 216 Y HN -0.084 nan 8.280 nan 0.000 0.483 217 L N 0.899 122.105 121.223 -0.028 0.000 2.189 217 L HA -0.303 4.037 4.340 0.001 0.000 0.214 217 L C 2.454 179.221 176.870 -0.173 0.000 1.097 217 L CA 1.558 56.306 54.840 -0.153 0.000 0.764 217 L CB -0.847 41.187 42.059 -0.040 0.000 0.900 217 L HN 0.476 nan 8.230 nan 0.000 0.436 218 N N 0.791 119.407 118.700 -0.139 0.000 2.272 218 N HA -0.177 4.564 4.740 0.001 0.000 0.185 218 N C 1.688 177.099 175.510 -0.166 0.000 1.014 218 N CA 1.307 54.264 53.050 -0.156 0.000 0.870 218 N CB 0.178 38.592 38.487 -0.122 0.000 0.975 218 N HN 0.415 nan 8.380 nan 0.000 0.433 219 L N -0.419 120.695 121.223 -0.180 0.000 2.425 219 L HA 0.104 4.444 4.340 0.001 0.000 0.215 219 L C 2.308 179.093 176.870 -0.143 0.000 1.065 219 L CA 0.186 54.930 54.840 -0.160 0.000 0.842 219 L CB -0.209 41.749 42.059 -0.168 0.000 1.033 219 L HN -0.077 nan 8.230 nan 0.000 0.474 220 K N 0.779 120.998 120.400 -0.302 0.000 2.097 220 K HA -0.116 4.204 4.320 0.001 0.000 0.205 220 K C 1.121 177.639 176.600 -0.136 0.000 1.050 220 K CA 1.182 57.282 56.287 -0.312 0.000 0.938 220 K CB -0.051 32.097 32.500 -0.587 0.000 0.718 220 K HN 0.103 nan 8.250 nan 0.000 0.442 221 D N -0.748 119.590 120.400 -0.104 0.000 2.346 221 D HA -0.038 4.603 4.640 0.001 0.000 0.248 221 D C 0.437 176.769 176.300 0.053 0.000 1.173 221 D CA 0.364 54.340 54.000 -0.039 0.000 0.878 221 D CB 0.101 40.864 40.800 -0.061 0.000 0.919 221 D HN 0.194 nan 8.370 nan 0.000 0.513 222 F N 0.092 119.981 119.950 -0.101 0.000 2.658 222 F HA 0.079 4.607 4.527 0.000 0.000 0.293 222 F C 2.049 177.820 175.800 -0.048 0.000 0.986 222 F CA -0.043 57.924 58.000 -0.056 0.000 1.182 222 F CB 0.371 39.337 39.000 -0.057 0.000 0.965 222 F HN -0.228 nan 8.300 nan 0.000 0.659 223 Q N 0.216 120.086 119.800 0.116 0.000 2.291 223 Q HA -0.126 4.214 4.340 0.001 0.000 0.205 223 Q C 1.663 177.639 176.000 -0.039 0.000 0.970 223 Q CA 1.621 57.442 55.803 0.030 0.000 0.876 223 Q CB 0.055 28.788 28.738 -0.009 0.000 0.935 223 Q HN 0.488 nan 8.270 nan 0.000 0.455 224 M N -1.215 118.355 119.600 -0.051 0.000 2.545 224 M HA 0.109 4.589 4.480 0.001 0.000 0.264 224 M C 0.278 176.532 176.300 -0.076 0.000 1.155 224 M CA 0.216 55.484 55.300 -0.054 0.000 1.162 224 M CB 1.104 33.679 32.600 -0.042 0.000 1.330 224 M HN -0.064 nan 8.290 nan 0.000 0.479 225 S N -0.509 115.126 115.700 -0.108 0.000 2.653 225 S HA 0.245 4.715 4.470 0.001 0.000 0.268 225 S C 0.146 174.609 174.600 -0.228 0.000 1.153 225 S CA -0.601 57.520 58.200 -0.132 0.000 1.036 225 S CB 1.227 64.388 63.200 -0.064 0.000 1.103 225 S HN 0.134 nan 8.310 nan 0.000 0.466 226 S N 3.190 118.662 115.700 -0.381 0.000 2.723 226 S HA 0.056 4.526 4.470 0.001 0.000 0.231 226 S C 0.742 175.229 174.600 -0.187 0.000 0.967 226 S CA 0.536 58.368 58.200 -0.612 0.000 0.958 226 S CB -0.169 62.675 63.200 -0.592 0.000 0.778 226 S HN 0.674 nan 8.310 nan 0.000 0.537 227 E N -0.282 119.875 120.200 -0.071 0.000 2.846 227 E HA 0.275 4.625 4.350 0.001 0.000 0.211 227 E C 0.956 177.605 176.600 0.082 0.000 0.975 227 E CA 0.078 56.501 56.400 0.037 0.000 1.211 227 E CB 0.365 30.066 29.700 0.001 0.000 1.052 227 E HN 0.201 nan 8.360 nan 0.000 0.487 228 K N -1.263 119.180 120.400 0.072 0.000 2.306 228 K HA 0.359 4.680 4.320 0.001 0.000 0.200 228 K C 0.911 177.555 176.600 0.073 0.000 1.083 228 K CA 0.651 56.975 56.287 0.061 0.000 0.959 228 K CB 1.010 33.516 32.500 0.010 0.000 0.994 228 K HN 0.061 nan 8.250 nan 0.000 0.492 229 G N -0.826 108.030 108.800 0.093 0.000 2.949 229 G HA2 0.464 4.424 3.960 0.001 0.000 0.285 229 G HA3 0.464 4.424 3.960 0.001 0.000 0.285 229 G C -0.372 174.688 174.900 0.266 0.000 1.395 229 G CA -0.697 44.338 45.100 -0.109 0.000 0.901 229 G HN 0.130 nan 8.290 nan 0.000 0.519 230 F N -0.803 119.284 119.950 0.229 0.000 2.798 230 F HA 0.527 5.054 4.527 0.001 0.000 0.328 230 F C 1.478 177.173 175.800 -0.175 0.000 1.098 230 F CA -0.013 58.134 58.000 0.245 0.000 1.172 230 F CB 0.643 39.713 39.000 0.117 0.000 1.072 230 F HN 0.757 nan 8.300 nan 0.000 0.555 231 A N 1.511 124.172 122.820 -0.264 0.000 2.739 231 A HA -0.332 3.989 4.320 0.001 0.000 0.296 231 A C 1.284 178.718 177.584 -0.249 0.000 1.488 231 A CA 1.078 52.858 52.037 -0.427 0.000 0.746 231 A CB -2.307 16.134 19.000 -0.932 0.000 1.047 231 A HN 0.505 nan 8.150 nan 0.000 0.477 232 E N 0.292 120.433 120.200 -0.100 0.000 2.204 232 E HA -0.134 4.216 4.350 0.001 0.000 0.195 232 E C 1.243 177.829 176.600 -0.022 0.000 0.990 232 E CA 1.737 58.153 56.400 0.026 0.000 0.821 232 E CB -0.144 29.648 29.700 0.153 0.000 0.750 232 E HN 0.710 nan 8.360 nan 0.000 0.477 233 D N -0.423 119.940 120.400 -0.061 0.000 2.182 233 D HA -0.152 4.488 4.640 0.001 0.000 0.201 233 D C 1.769 178.042 176.300 -0.045 0.000 0.986 233 D CA 1.006 54.983 54.000 -0.037 0.000 0.847 233 D CB -0.103 40.673 40.800 -0.040 0.000 0.942 233 D HN 0.328 nan 8.370 nan 0.000 0.467 234 I N 0.265 120.781 120.570 -0.090 0.000 2.286 234 I HA -0.208 3.962 4.170 0.001 0.000 0.245 234 I C 2.149 178.230 176.117 -0.061 0.000 1.104 234 I CA 0.970 62.216 61.300 -0.089 0.000 1.397 234 I CB -0.356 37.558 38.000 -0.143 0.000 1.072 234 I HN -0.027 nan 8.210 nan 0.000 0.417 235 T N 0.039 114.561 114.554 -0.054 0.000 2.720 235 T HA -0.252 4.098 4.350 0.001 0.000 0.268 235 T C 1.796 176.490 174.700 -0.010 0.000 1.037 235 T CA 1.600 63.686 62.100 -0.023 0.000 1.144 235 T CB -0.278 68.590 68.868 0.001 0.000 0.864 235 T HN 0.448 nan 8.240 nan 0.000 0.444 236 E N 0.631 120.830 120.200 -0.001 0.000 2.204 236 E HA -0.027 4.323 4.350 0.001 0.000 0.194 236 E C 1.612 178.211 176.600 -0.000 0.000 0.989 236 E CA 0.725 57.130 56.400 0.007 0.000 0.824 236 E CB -0.296 29.417 29.700 0.022 0.000 0.756 236 E HN 0.565 nan 8.360 nan 0.000 0.477 237 G N 2.022 110.818 108.800 -0.008 0.000 2.141 237 G HA2 -0.341 3.620 3.960 0.001 0.000 0.242 237 G HA3 -0.341 3.620 3.960 0.001 0.000 0.242 237 G C 0.194 175.104 174.900 0.017 0.000 0.982 237 G CA 0.446 45.541 45.100 -0.008 0.000 0.662 237 G HN 0.384 nan 8.290 nan 0.000 0.527 238 K N 0.480 120.901 120.400 0.034 0.000 2.527 238 K HA 0.206 4.526 4.320 0.001 0.000 0.278 238 K C 0.631 177.287 176.600 0.094 0.000 0.981 238 K CA -0.389 55.945 56.287 0.078 0.000 1.009 238 K CB 0.020 32.566 32.500 0.076 0.000 0.895 238 K HN 0.037 nan 8.250 nan 0.000 0.493 239 L N 5.471 126.795 121.223 0.168 0.000 2.423 239 L HA 0.058 4.398 4.340 0.001 0.000 0.249 239 L C 0.493 177.488 176.870 0.209 0.000 1.276 239 L CA 0.285 55.221 54.840 0.161 0.000 1.199 239 L CB -1.057 41.142 42.059 0.234 0.000 1.407 239 L HN 0.718 nan 8.230 nan 0.000 0.410 240 S N -0.292 115.479 115.700 0.119 0.000 2.606 240 S HA 0.079 4.549 4.470 0.001 0.000 0.257 240 S C 1.203 175.738 174.600 -0.109 0.000 1.327 240 S CA -0.376 57.900 58.200 0.126 0.000 0.984 240 S CB 0.658 63.903 63.200 0.075 0.000 0.941 240 S HN 0.379 nan 8.310 nan 0.000 0.576 241 F N 2.419 122.136 119.950 -0.388 0.000 2.095 241 F HA 0.094 4.621 4.527 0.001 0.000 0.298 241 F C -1.131 174.464 175.800 -0.341 0.000 1.104 241 F CA 1.148 58.714 58.000 -0.724 0.000 1.232 241 F CB -1.472 37.180 39.000 -0.581 0.000 0.987 241 F HN 0.454 nan 8.300 nan 0.000 0.475 242 P HA -0.176 nan 4.420 nan 0.000 0.216 242 P C 2.082 179.282 177.300 -0.167 0.000 1.153 242 P CA 1.472 64.511 63.100 -0.101 0.000 0.848 242 P CB -0.082 31.627 31.700 0.016 0.000 0.787 243 I N -0.848 119.633 120.570 -0.148 0.000 2.163 243 I HA -0.172 3.998 4.170 0.001 0.000 0.243 243 I C 2.257 178.253 176.117 -0.201 0.000 1.085 243 I CA 1.613 62.828 61.300 -0.141 0.000 1.347 243 I CB -1.489 36.456 38.000 -0.092 0.000 1.044 243 I HN -0.132 nan 8.210 nan 0.000 0.408 244 V N 0.740 120.483 119.914 -0.286 0.000 2.343 244 V HA -0.296 3.825 4.120 0.001 0.000 0.247 244 V C 2.648 178.508 176.094 -0.389 0.000 1.051 244 V CA 2.037 64.136 62.300 -0.335 0.000 1.036 244 V CB -1.051 30.511 31.823 -0.435 0.000 0.654 244 V HN 0.508 nan 8.190 nan 0.000 0.451 245 H N 0.684 119.409 119.070 -0.576 0.000 2.353 245 H HA -0.124 4.432 4.556 0.000 0.000 0.300 245 H C 2.222 177.361 175.328 -0.316 0.000 1.090 245 H CA 1.978 57.684 56.048 -0.569 0.000 1.327 245 H CB 0.063 29.363 29.762 -0.771 0.000 1.383 245 H HN 0.385 nan 8.280 nan 0.000 0.508 246 A N 1.301 123.995 122.820 -0.210 0.000 1.898 246 A HA -0.059 4.261 4.320 0.001 0.000 0.216 246 A C 2.891 180.424 177.584 -0.085 0.000 1.181 246 A CA 1.088 53.054 52.037 -0.119 0.000 0.620 246 A CB -0.819 18.137 19.000 -0.073 0.000 0.819 246 A HN 0.420 nan 8.150 nan 0.000 0.442 247 L N -0.204 120.941 121.223 -0.131 0.000 2.093 247 L HA -0.183 4.157 4.340 0.001 0.000 0.208 247 L C 2.311 179.203 176.870 0.036 0.000 1.085 247 L CA 1.182 55.979 54.840 -0.072 0.000 0.755 247 L CB -0.527 41.446 42.059 -0.144 0.000 0.904 247 L HN 0.442 nan 8.230 nan 0.000 0.435 248 N N -0.424 118.210 118.700 -0.110 0.000 2.250 248 N HA -0.163 4.577 4.740 0.001 0.000 0.181 248 N C 1.826 177.256 175.510 -0.134 0.000 1.017 248 N CA 1.104 54.075 53.050 -0.131 0.000 0.866 248 N CB -0.163 38.200 38.487 -0.206 0.000 0.985 248 N HN 0.197 nan 8.380 nan 0.000 0.429 249 F N 2.605 122.332 119.950 -0.370 0.000 2.069 249 F HA -0.225 4.302 4.527 0.000 0.000 0.298 249 F C 2.682 178.391 175.800 -0.151 0.000 1.113 249 F CA 1.989 59.793 58.000 -0.327 0.000 1.214 249 F CB -0.669 38.053 39.000 -0.462 0.000 0.978 249 F HN 0.047 nan 8.300 nan 0.000 0.474 250 T N -1.765 112.867 114.554 0.130 0.000 2.833 250 T HA -0.236 4.114 4.350 0.001 0.000 0.269 250 T C 2.023 176.700 174.700 -0.037 0.000 1.054 250 T CA 1.548 63.700 62.100 0.087 0.000 1.135 250 T CB -0.585 68.398 68.868 0.192 0.000 0.869 250 T HN 0.386 nan 8.240 nan 0.000 0.466 251 K N 0.934 121.301 120.400 -0.055 0.000 2.025 251 K HA -0.082 4.238 4.320 0.001 0.000 0.207 251 K C 2.343 178.828 176.600 -0.191 0.000 1.049 251 K CA 1.595 57.761 56.287 -0.201 0.000 0.933 251 K CB -0.459 31.903 32.500 -0.229 0.000 0.714 251 K HN 0.317 nan 8.250 nan 0.000 0.438 252 T N 1.205 115.634 114.554 -0.209 0.000 2.867 252 T HA -0.016 4.334 4.350 0.001 0.000 0.268 252 T C 1.399 175.938 174.700 -0.268 0.000 1.057 252 T CA 0.933 62.895 62.100 -0.230 0.000 1.136 252 T CB 0.069 68.785 68.868 -0.252 0.000 0.874 252 T HN 0.141 nan 8.240 nan 0.000 0.466 253 K N 0.411 120.596 120.400 -0.359 0.000 2.444 253 K HA 0.228 4.548 4.320 0.001 0.000 0.193 253 K C 1.482 177.970 176.600 -0.186 0.000 1.024 253 K CA 0.411 56.496 56.287 -0.336 0.000 1.077 253 K CB 0.072 32.259 32.500 -0.522 0.000 0.833 253 K HN 0.445 nan 8.250 nan 0.000 0.517 254 G N 2.238 110.943 108.800 -0.158 0.000 2.147 254 G HA2 -0.291 3.670 3.960 0.001 0.000 0.244 254 G HA3 -0.291 3.670 3.960 0.001 0.000 0.244 254 G C -0.209 174.649 174.900 -0.069 0.000 1.005 254 G CA -0.020 45.015 45.100 -0.109 0.000 0.713 254 G HN 0.421 nan 8.290 nan 0.000 0.515 255 Q N 0.557 120.327 119.800 -0.049 0.000 2.844 255 Q HA 0.334 4.674 4.340 0.001 0.000 0.235 255 Q C 1.639 177.661 176.000 0.037 0.000 1.336 255 Q CA 0.264 56.072 55.803 0.010 0.000 1.026 255 Q CB 0.230 29.002 28.738 0.055 0.000 1.513 255 Q HN 0.382 nan 8.270 nan 0.000 0.577 256 T N 0.858 115.417 114.554 0.009 0.000 2.652 256 T HA -0.233 4.117 4.350 0.001 0.000 0.267 256 T C 1.597 176.339 174.700 0.070 0.000 1.039 256 T CA 1.697 63.810 62.100 0.022 0.000 1.153 256 T CB 0.076 68.939 68.868 -0.007 0.000 0.863 256 T HN 0.502 nan 8.240 nan 0.000 0.428 257 E N 1.000 121.229 120.200 0.048 0.000 2.038 257 E HA -0.172 4.178 4.350 0.001 0.000 0.195 257 E C 2.342 178.976 176.600 0.057 0.000 1.000 257 E CA 1.488 57.916 56.400 0.046 0.000 0.803 257 E CB -0.241 29.479 29.700 0.033 0.000 0.750 257 E HN 0.430 nan 8.360 nan 0.000 0.448 258 Q N -1.001 118.838 119.800 0.066 0.000 2.061 258 Q HA -0.193 4.148 4.340 0.001 0.000 0.204 258 Q C 2.121 178.158 176.000 0.062 0.000 0.984 258 Q CA 1.987 57.828 55.803 0.064 0.000 0.846 258 Q CB -0.556 28.232 28.738 0.083 0.000 0.902 258 Q HN 0.527 nan 8.270 nan 0.000 0.421 259 H N 0.284 119.356 119.070 0.003 0.000 2.319 259 H HA -0.107 4.449 4.556 0.000 0.000 0.297 259 H C 1.382 176.702 175.328 -0.014 0.000 1.097 259 H CA 2.158 58.199 56.048 -0.012 0.000 1.285 259 H CB -0.065 29.682 29.762 -0.025 0.000 1.368 259 H HN 0.348 nan 8.280 nan 0.000 0.495 260 N N -0.830 117.931 118.700 0.102 0.000 2.270 260 N HA -0.133 4.607 4.740 0.001 0.000 0.181 260 N C 1.709 177.209 175.510 -0.016 0.000 1.016 260 N CA 0.762 53.838 53.050 0.045 0.000 0.870 260 N CB 0.047 38.579 38.487 0.075 0.000 0.979 260 N HN 0.360 nan 8.380 nan 0.000 0.431 261 E N 1.557 121.752 120.200 -0.009 0.000 2.106 261 E HA -0.042 4.308 4.350 0.001 0.000 0.192 261 E C 1.695 178.269 176.600 -0.042 0.000 0.984 261 E CA 0.839 57.231 56.400 -0.015 0.000 0.806 261 E CB -0.107 29.595 29.700 0.003 0.000 0.750 261 E HN 0.323 nan 8.360 nan 0.000 0.458 262 I N 0.145 120.671 120.570 -0.074 0.000 2.226 262 I HA -0.280 3.891 4.170 0.001 0.000 0.245 262 I C 2.216 178.265 176.117 -0.115 0.000 1.100 262 I CA 0.916 62.156 61.300 -0.101 0.000 1.374 262 I CB -0.249 37.663 38.000 -0.147 0.000 1.057 262 I HN 0.161 nan 8.210 nan 0.000 0.413 263 L N 0.055 121.190 121.223 -0.147 0.000 2.046 263 L HA -0.208 4.132 4.340 0.001 0.000 0.208 263 L C 2.782 179.613 176.870 -0.064 0.000 1.077 263 L CA 1.261 56.032 54.840 -0.116 0.000 0.747 263 L CB -0.622 41.368 42.059 -0.114 0.000 0.896 263 L HN 0.229 nan 8.230 nan 0.000 0.432 264 R N 0.790 121.262 120.500 -0.048 0.000 2.073 264 R HA -0.172 4.168 4.340 0.001 0.000 0.234 264 R C 2.335 178.617 176.300 -0.031 0.000 1.134 264 R CA 1.635 57.717 56.100 -0.030 0.000 0.952 264 R CB -0.265 30.024 30.300 -0.018 0.000 0.850 264 R HN 0.264 nan 8.270 nan 0.000 0.433 265 I N 0.943 121.492 120.570 -0.035 0.000 2.226 265 I HA -0.323 3.847 4.170 0.001 0.000 0.245 265 I C 2.245 178.339 176.117 -0.038 0.000 1.100 265 I CA 1.220 62.500 61.300 -0.032 0.000 1.374 265 I CB -0.213 37.768 38.000 -0.032 0.000 1.057 265 I HN 0.231 nan 8.210 nan 0.000 0.413 266 L N 0.025 121.220 121.223 -0.047 0.000 2.017 266 L HA -0.222 4.118 4.340 0.001 0.000 0.208 266 L C 2.461 179.308 176.870 -0.038 0.000 1.073 266 L CA 1.378 56.192 54.840 -0.044 0.000 0.745 266 L CB -0.564 41.467 42.059 -0.048 0.000 0.894 266 L HN 0.258 nan 8.230 nan 0.000 0.432 267 L N -0.507 120.693 121.223 -0.039 0.000 2.353 267 L HA -0.202 4.139 4.340 0.001 0.000 0.220 267 L C 2.415 179.264 176.870 -0.035 0.000 1.133 267 L CA 0.700 55.517 54.840 -0.039 0.000 0.798 267 L CB -0.327 41.709 42.059 -0.037 0.000 0.922 267 L HN 0.315 nan 8.230 nan 0.000 0.445 268 L N -0.657 120.548 121.223 -0.029 0.000 2.056 268 L HA -0.091 4.249 4.340 0.001 0.000 0.207 268 L C 0.774 177.630 176.870 -0.023 0.000 1.078 268 L CA 0.316 55.141 54.840 -0.024 0.000 0.749 268 L CB -0.145 41.903 42.059 -0.019 0.000 0.901 268 L HN 0.291 nan 8.230 nan 0.000 0.433 269 R N 0.120 120.605 120.500 -0.025 0.000 3.332 269 R HA -0.135 4.205 4.340 0.001 0.000 0.263 269 R C 0.133 176.424 176.300 -0.014 0.000 1.053 269 R CA 0.683 56.771 56.100 -0.020 0.000 0.705 269 R CB -3.013 27.275 30.300 -0.020 0.000 1.166 269 R HN 0.270 nan 8.270 nan 0.000 0.427 270 T N -0.991 113.553 114.554 -0.016 0.000 2.909 270 T HA 0.386 4.736 4.350 0.001 0.000 0.289 270 T C 0.968 175.664 174.700 -0.007 0.000 1.005 270 T CA -0.039 62.056 62.100 -0.009 0.000 1.084 270 T CB 0.918 69.782 68.868 -0.008 0.000 0.975 270 T HN 0.258 nan 8.240 nan 0.000 0.509 271 S N 2.830 118.533 115.700 0.005 0.000 2.575 271 S HA 0.146 4.617 4.470 0.001 0.000 0.237 271 S C 0.209 174.829 174.600 0.034 0.000 0.975 271 S CA -0.492 57.718 58.200 0.017 0.000 0.960 271 S CB -0.009 63.201 63.200 0.017 0.000 0.822 271 S HN 0.773 nan 8.310 nan 0.000 0.472 272 D N 2.815 123.233 120.400 0.029 0.000 2.339 272 D HA 0.033 4.673 4.640 0.001 0.000 0.256 272 D C 1.032 177.383 176.300 0.085 0.000 1.214 272 D CA -0.089 53.941 54.000 0.049 0.000 0.877 272 D CB 0.796 41.617 40.800 0.035 0.000 1.111 272 D HN 0.060 nan 8.370 nan 0.000 0.478 273 K N 3.723 124.212 120.400 0.148 0.000 2.103 273 K HA -0.180 4.140 4.320 0.001 0.000 0.207 273 K C 0.852 177.607 176.600 0.258 0.000 1.048 273 K CA 1.151 57.617 56.287 0.298 0.000 0.930 273 K CB -0.078 32.586 32.500 0.274 0.000 0.716 273 K HN 0.495 nan 8.250 nan 0.000 0.444 274 D N 1.018 121.503 120.400 0.142 0.000 2.162 274 D HA 0.026 4.666 4.640 0.001 0.000 0.203 274 D C 2.217 178.574 176.300 0.095 0.000 0.967 274 D CA 0.741 54.809 54.000 0.113 0.000 0.840 274 D CB 0.023 40.865 40.800 0.069 0.000 0.972 274 D HN 0.214 nan 8.370 nan 0.000 0.482 275 I N 1.256 121.867 120.570 0.068 0.000 2.252 275 I HA -0.221 3.949 4.170 0.001 0.000 0.245 275 I C 2.395 178.529 176.117 0.028 0.000 1.102 275 I CA 1.007 62.331 61.300 0.039 0.000 1.385 275 I CB -0.179 37.832 38.000 0.019 0.000 1.064 275 I HN -0.124 nan 8.210 nan 0.000 0.414 276 K N 0.436 120.846 120.400 0.016 0.000 2.097 276 K HA -0.188 4.132 4.320 0.001 0.000 0.206 276 K C 2.043 178.648 176.600 0.008 0.000 1.049 276 K CA 1.222 57.465 56.287 -0.074 0.000 0.933 276 K CB -0.178 32.163 32.500 -0.266 0.000 0.717 276 K HN 0.130 nan 8.250 nan 0.000 0.442 277 L N 1.631 122.963 121.223 0.182 0.000 2.313 277 L HA -0.085 4.255 4.340 0.001 0.000 0.214 277 L C 2.139 179.086 176.870 0.127 0.000 1.119 277 L CA 1.525 56.507 54.840 0.237 0.000 0.809 277 L CB -0.217 42.015 42.059 0.289 0.000 0.933 277 L HN 0.012 nan 8.230 nan 0.000 0.449 278 K N -0.869 119.585 120.400 0.090 0.000 2.062 278 K HA -0.180 4.141 4.320 0.001 0.000 0.205 278 K C 2.082 178.715 176.600 0.055 0.000 1.051 278 K CA 1.450 57.781 56.287 0.074 0.000 0.941 278 K CB -0.204 32.328 32.500 0.054 0.000 0.719 278 K HN 0.269 nan 8.250 nan 0.000 0.440 279 L N 1.860 123.097 121.223 0.024 0.000 2.046 279 L HA -0.094 4.246 4.340 0.001 0.000 0.208 279 L C 2.009 178.871 176.870 -0.013 0.000 1.077 279 L CA 1.504 56.341 54.840 -0.005 0.000 0.747 279 L CB -0.311 41.726 42.059 -0.036 0.000 0.896 279 L HN 0.232 nan 8.230 nan 0.000 0.432 280 I N -0.756 119.808 120.570 -0.010 0.000 2.286 280 I HA -0.274 3.896 4.170 0.001 0.000 0.248 280 I C 2.242 178.336 176.117 -0.038 0.000 1.115 280 I CA 0.857 62.141 61.300 -0.027 0.000 1.392 280 I CB -0.334 37.675 38.000 0.014 0.000 1.065 280 I HN 0.380 nan 8.210 nan 0.000 0.418 281 Q N 0.143 119.958 119.800 0.025 0.000 2.311 281 Q HA 0.007 4.347 4.340 0.001 0.000 0.203 281 Q C 2.270 178.330 176.000 0.099 0.000 0.954 281 Q CA 1.127 56.969 55.803 0.064 0.000 0.885 281 Q CB 0.033 28.921 28.738 0.251 0.000 0.963 281 Q HN 0.577 nan 8.270 nan 0.000 0.471 282 I N 0.372 120.982 120.570 0.068 0.000 2.252 282 I HA -0.234 3.937 4.170 0.001 0.000 0.245 282 I C 2.052 178.170 176.117 0.002 0.000 1.102 282 I CA 0.829 62.169 61.300 0.066 0.000 1.385 282 I CB -0.166 37.859 38.000 0.041 0.000 1.064 282 I HN 0.134 nan 8.210 nan 0.000 0.414 283 L N 0.156 121.350 121.223 -0.048 0.000 2.201 283 L HA -0.187 4.153 4.340 0.001 0.000 0.212 283 L C 2.491 179.270 176.870 -0.153 0.000 1.105 283 L CA 1.036 55.822 54.840 -0.090 0.000 0.775 283 L CB -0.618 41.391 42.059 -0.084 0.000 0.913 283 L HN 0.266 nan 8.230 nan 0.000 0.440 284 E N 0.888 120.947 120.200 -0.235 0.000 2.016 284 E HA -0.154 4.196 4.350 0.001 0.000 0.190 284 E C 1.829 178.126 176.600 -0.505 0.000 0.985 284 E CA 1.826 57.941 56.400 -0.475 0.000 0.802 284 E CB -0.163 29.046 29.700 -0.818 0.000 0.762 284 E HN 0.424 nan 8.360 nan 0.000 0.448 285 F N -0.346 119.599 119.950 -0.008 0.000 2.622 285 F HA 0.229 4.756 4.527 0.000 0.000 0.288 285 F C 2.106 177.908 175.800 0.003 0.000 1.120 285 F CA 0.408 58.408 58.000 -0.000 0.000 1.423 285 F CB 0.160 39.166 39.000 0.011 0.000 1.127 285 F HN 0.089 nan 8.300 nan 0.000 0.588 286 D N 0.314 120.812 120.400 0.163 0.000 2.197 286 D HA -0.100 4.540 4.640 0.001 0.000 0.212 286 D C 1.922 178.255 176.300 0.055 0.000 0.963 286 D CA 1.966 56.042 54.000 0.127 0.000 0.864 286 D CB 0.239 41.112 40.800 0.120 0.000 1.009 286 D HN 0.321 nan 8.370 nan 0.000 0.479 287 T N -2.617 111.879 114.554 -0.097 0.000 3.001 287 T HA 0.077 4.428 4.350 0.001 0.000 0.251 287 T C 0.565 174.932 174.700 -0.555 0.000 1.040 287 T CA -0.114 61.711 62.100 -0.459 0.000 0.985 287 T CB 0.199 68.886 68.868 -0.301 0.000 1.011 287 T HN 0.025 nan 8.240 nan 0.000 0.509 288 N N 1.212 119.752 118.700 -0.265 0.000 2.735 288 N HA -0.150 4.590 4.740 0.001 0.000 0.248 288 N C 0.723 176.084 175.510 -0.247 0.000 1.083 288 N CA 0.903 53.828 53.050 -0.209 0.000 0.703 288 N CB -1.907 36.483 38.487 -0.163 0.000 1.005 288 N HN 0.465 nan 8.380 nan 0.000 0.550 289 S N -0.109 115.453 115.700 -0.230 0.000 2.436 289 S HA 0.116 4.587 4.470 0.001 0.000 0.228 289 S C 2.051 176.590 174.600 -0.102 0.000 1.014 289 S CA 0.399 58.439 58.200 -0.268 0.000 0.950 289 S CB 0.261 63.412 63.200 -0.081 0.000 0.784 289 S HN 0.381 nan 8.310 nan 0.000 0.504 290 L N 1.044 122.238 121.223 -0.048 0.000 2.056 290 L HA -0.049 4.291 4.340 0.001 0.000 0.207 290 L C 2.783 179.720 176.870 0.112 0.000 1.078 290 L CA 1.147 56.036 54.840 0.083 0.000 0.749 290 L CB -0.674 41.386 42.059 0.000 0.000 0.901 290 L HN 0.307 nan 8.230 nan 0.000 0.433 291 A N -0.545 122.280 122.820 0.009 0.000 1.873 291 A HA -0.279 4.041 4.320 0.001 0.000 0.215 291 A C 2.215 179.787 177.584 -0.020 0.000 1.186 291 A CA 1.427 53.462 52.037 -0.002 0.000 0.616 291 A CB -0.926 18.063 19.000 -0.019 0.000 0.823 291 A HN 0.450 nan 8.150 nan 0.000 0.442 292 Y N 1.396 121.599 120.300 -0.162 0.000 2.165 292 Y HA -0.228 4.322 4.550 0.001 0.000 0.286 292 Y C 2.607 178.497 175.900 -0.017 0.000 1.155 292 Y CA 2.441 60.440 58.100 -0.169 0.000 1.164 292 Y CB -0.635 37.489 38.460 -0.559 0.000 0.978 292 Y HN 0.313 nan 8.280 nan 0.000 0.513 293 T N 0.488 115.127 114.554 0.142 0.000 2.777 293 T HA -0.173 4.177 4.350 0.001 0.000 0.266 293 T C 1.870 176.452 174.700 -0.197 0.000 1.040 293 T CA 1.591 63.781 62.100 0.150 0.000 1.141 293 T CB -0.241 68.792 68.868 0.276 0.000 0.868 293 T HN 0.300 nan 8.240 nan 0.000 0.444 294 K N 1.405 121.623 120.400 -0.304 0.000 2.026 294 K HA -0.128 4.193 4.320 0.001 0.000 0.208 294 K C 2.326 178.764 176.600 -0.269 0.000 1.048 294 K CA 1.428 57.440 56.287 -0.458 0.000 0.929 294 K CB -0.277 32.058 32.500 -0.275 0.000 0.713 294 K HN 0.308 nan 8.250 nan 0.000 0.439 295 N N -0.383 118.197 118.700 -0.199 0.000 2.223 295 N HA -0.186 4.554 4.740 0.001 0.000 0.185 295 N C 1.874 177.259 175.510 -0.208 0.000 1.016 295 N CA 0.851 53.787 53.050 -0.189 0.000 0.863 295 N CB -0.080 38.298 38.487 -0.182 0.000 0.983 295 N HN 0.178 nan 8.380 nan 0.000 0.429 296 F N 1.698 121.410 119.950 -0.398 0.000 2.186 296 F HA 0.037 4.565 4.527 0.001 0.000 0.299 296 F C 2.111 177.717 175.800 -0.323 0.000 1.090 296 F CA 0.885 58.662 58.000 -0.372 0.000 1.307 296 F CB -0.070 38.700 39.000 -0.383 0.000 1.019 296 F HN 0.010 nan 8.300 nan 0.000 0.489 297 I N -0.068 120.433 120.570 -0.114 0.000 2.315 297 I HA -0.308 3.863 4.170 0.001 0.000 0.248 297 I C 1.755 177.767 176.117 -0.175 0.000 1.117 297 I CA 1.522 62.720 61.300 -0.169 0.000 1.404 297 I CB -0.606 37.239 38.000 -0.257 0.000 1.071 297 I HN 0.207 nan 8.210 nan 0.000 0.419 298 N N 0.262 118.854 118.700 -0.179 0.000 2.216 298 N HA -0.175 4.565 4.740 0.001 0.000 0.183 298 N C 1.833 177.250 175.510 -0.155 0.000 1.017 298 N CA 0.745 53.707 53.050 -0.147 0.000 0.861 298 N CB -0.012 38.397 38.487 -0.129 0.000 0.986 298 N HN 0.388 nan 8.380 nan 0.000 0.428 299 Q N 0.765 120.437 119.800 -0.212 0.000 2.084 299 Q HA -0.091 4.250 4.340 0.001 0.000 0.202 299 Q C 2.078 177.943 176.000 -0.225 0.000 0.978 299 Q CA 1.020 56.681 55.803 -0.237 0.000 0.844 299 Q CB -0.100 28.425 28.738 -0.355 0.000 0.898 299 Q HN 0.414 nan 8.270 nan 0.000 0.426 300 L N -0.205 120.860 121.223 -0.263 0.000 2.083 300 L HA -0.161 4.180 4.340 0.001 0.000 0.209 300 L C 2.277 179.060 176.870 -0.144 0.000 1.083 300 L CA 0.628 55.342 54.840 -0.210 0.000 0.752 300 L CB -0.323 41.624 42.059 -0.186 0.000 0.899 300 L HN 0.095 nan 8.230 nan 0.000 0.433 301 V N -0.079 119.762 119.914 -0.123 0.000 2.548 301 V HA -0.192 3.929 4.120 0.001 0.000 0.249 301 V C 2.131 178.200 176.094 -0.041 0.000 1.055 301 V CA 1.362 63.616 62.300 -0.077 0.000 1.065 301 V CB -0.569 31.211 31.823 -0.071 0.000 0.681 301 V HN 0.474 nan 8.190 nan 0.000 0.462 302 N N 0.049 118.716 118.700 -0.055 0.000 2.188 302 N HA -0.087 4.653 4.740 0.001 0.000 0.184 302 N C 1.789 177.307 175.510 0.014 0.000 1.018 302 N CA 1.343 54.377 53.050 -0.027 0.000 0.858 302 N CB -0.320 38.137 38.487 -0.049 0.000 0.989 302 N HN 0.414 nan 8.380 nan 0.000 0.426 303 M N 0.029 119.636 119.600 0.012 0.000 2.195 303 M HA -0.130 4.350 4.480 0.001 0.000 0.260 303 M C 1.708 178.145 176.300 0.229 0.000 1.066 303 M CA 1.273 56.640 55.300 0.112 0.000 1.089 303 M CB -0.169 32.470 32.600 0.066 0.000 1.377 303 M HN 0.112 nan 8.290 nan 0.000 0.411 304 I N -0.299 120.354 120.570 0.139 0.000 2.490 304 I HA -0.199 3.971 4.170 0.001 0.000 0.234 304 I C 2.219 178.426 176.117 0.149 0.000 1.066 304 I CA 0.901 62.327 61.300 0.210 0.000 1.405 304 I CB -0.393 37.708 38.000 0.168 0.000 1.191 304 I HN 0.122 nan 8.210 nan 0.000 0.433 305 K N 0.898 121.349 120.400 0.086 0.000 2.189 305 K HA -0.187 4.133 4.320 0.001 0.000 0.207 305 K C 0.467 177.092 176.600 0.042 0.000 1.046 305 K CA 1.278 57.596 56.287 0.053 0.000 0.928 305 K CB -0.299 32.216 32.500 0.026 0.000 0.720 305 K HN 0.306 nan 8.250 nan 0.000 0.458 306 N N 1.812 120.540 118.700 0.047 0.000 2.920 306 N HA 0.001 4.741 4.740 0.001 0.000 0.310 306 N C -1.177 174.350 175.510 0.030 0.000 1.384 306 N CA 0.224 53.290 53.050 0.027 0.000 1.083 306 N CB 0.551 39.046 38.487 0.013 0.000 1.389 306 N HN 0.179 nan 8.380 nan 0.000 0.521 307 D N -0.546 119.875 120.400 0.035 0.000 2.412 307 D HA 0.253 4.893 4.640 0.001 0.000 0.276 307 D C 0.262 176.546 176.300 -0.028 0.000 1.196 307 D CA -0.449 53.548 54.000 -0.005 0.000 0.905 307 D CB 0.205 41.037 40.800 0.053 0.000 1.081 307 D HN -0.154 nan 8.370 nan 0.000 0.502 308 N N 1.267 119.942 118.700 -0.040 0.000 2.446 308 N HA -0.005 4.735 4.740 0.001 0.000 0.179 308 N C 0.637 176.113 175.510 -0.057 0.000 1.054 308 N CA 0.547 53.574 53.050 -0.039 0.000 0.905 308 N CB 0.302 38.770 38.487 -0.032 0.000 0.973 308 N HN 0.499 nan 8.380 nan 0.000 0.448 309 E N 0.401 120.550 120.200 -0.086 0.000 2.494 309 E HA 0.091 4.441 4.350 0.001 0.000 0.193 309 E C -0.399 176.121 176.600 -0.133 0.000 1.074 309 E CA -0.131 56.205 56.400 -0.106 0.000 0.867 309 E CB -0.075 29.548 29.700 -0.128 0.000 0.924 309 E HN 0.187 nan 8.360 nan 0.000 0.502 310 N N 1.809 120.441 118.700 -0.113 0.000 2.705 310 N HA -0.211 4.529 4.740 0.001 0.000 0.255 310 N C 0.554 175.923 175.510 -0.234 0.000 1.008 310 N CA 1.236 54.228 53.050 -0.097 0.000 0.742 310 N CB -0.754 37.714 38.487 -0.031 0.000 0.906 310 N HN 0.529 nan 8.380 nan 0.000 0.541 311 K N -1.818 118.373 120.400 -0.348 0.000 2.400 311 K HA 0.022 4.343 4.320 0.001 0.000 0.194 311 K C 0.466 176.831 176.600 -0.391 0.000 1.033 311 K CA 0.463 56.428 56.287 -0.536 0.000 1.021 311 K CB 0.309 32.466 32.500 -0.572 0.000 0.808 311 K HN 0.349 nan 8.250 nan 0.000 0.505 312 Y N 0.000 120.309 120.300 0.016 0.000 2.660 312 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 312 Y CA 0.000 58.203 58.100 0.173 0.000 1.940 312 Y CB 0.000 38.571 38.460 0.185 0.000 1.050 312 Y HN 0.000 nan 8.280 nan 0.000 0.758