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 2e92_1_A DATA FIRST_RESID 4 DATA SEQUENCE NKMEAKIDEL INNDPVWSSQ NESLISKPYN HILLXXXXNF RLNLIVQINR DATA SEQUENCE VMNLPKDQLA IVSQIVELLH NSSLLIDDIE DNAPLRRGQT TSHLIFGVPS DATA SEQUENCE TINTANYMYF RAMQLVSQLT TKEPLYHNLI TIFNEELINL HRGQGLDIYW DATA SEQUENCE RDFLPEIIPT QEMYLNMVMN KTGGLFRLTL RLMEALSPXX XXXXSLVPFI DATA SEQUENCE NLLGIIYQIR DDYLNLKDFQ MSXXXGFAED ITEGKLSFPI VHALNFTKTK DATA SEQUENCE GQTEQHNEIL RILLLRTSDK DIKLKLIQIL EFDTNSLAYT KNFINQLVNM DATA SEQUENCE IKND 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 1.532 121.932 120.400 0.000 0.000 2.217 5 K HA 0.206 4.526 4.320 0.000 0.000 0.202 5 K C 1.810 178.410 176.600 0.000 0.000 1.051 5 K CA 0.929 57.216 56.287 0.000 0.000 0.952 5 K CB -0.078 32.422 32.500 -0.000 0.000 0.736 5 K HN 0.241 nan 8.250 nan 0.000 0.453 6 M N 0.615 120.215 119.600 0.000 0.000 2.081 6 M HA -0.149 4.331 4.480 0.000 0.000 0.261 6 M C 1.972 178.273 176.300 0.001 0.000 1.075 6 M CA 2.020 57.320 55.300 0.001 0.000 1.133 6 M CB -0.520 32.081 32.600 0.000 0.000 1.330 6 M HN 0.334 nan 8.290 nan 0.000 0.414 7 E N 0.021 120.222 120.200 0.000 0.000 2.147 7 E HA -0.225 4.125 4.350 0.000 0.000 0.199 7 E C 1.663 178.263 176.600 0.001 0.000 1.005 7 E CA 1.819 58.220 56.400 0.000 0.000 0.810 7 E CB -0.102 29.598 29.700 0.000 0.000 0.736 7 E HN 0.574 nan 8.360 nan 0.000 0.460 8 A N 0.920 123.741 122.820 0.001 0.000 1.873 8 A HA -0.168 4.152 4.320 0.000 0.000 0.215 8 A C 2.041 179.626 177.584 0.001 0.000 1.186 8 A CA 1.675 53.712 52.037 0.001 0.000 0.616 8 A CB -0.343 18.657 19.000 0.001 0.000 0.823 8 A HN 0.195 nan 8.150 nan 0.000 0.442 9 K N -0.372 120.029 120.400 0.001 0.000 2.026 9 K HA -0.076 4.244 4.320 0.000 0.000 0.208 9 K C 1.744 178.345 176.600 0.003 0.000 1.048 9 K CA 1.364 57.652 56.287 0.002 0.000 0.929 9 K CB -0.306 32.195 32.500 0.002 0.000 0.713 9 K HN 0.339 nan 8.250 nan 0.000 0.439 10 I N 1.733 122.304 120.570 0.002 0.000 2.361 10 I HA -0.238 3.933 4.170 0.000 0.000 0.251 10 I C 1.943 178.062 176.117 0.002 0.000 1.133 10 I CA 1.596 62.897 61.300 0.002 0.000 1.413 10 I CB -0.869 37.132 38.000 0.002 0.000 1.073 10 I HN 0.220 nan 8.210 nan 0.000 0.424 11 D N 0.384 120.785 120.400 0.002 0.000 2.183 11 D HA -0.196 4.445 4.640 0.000 0.000 0.203 11 D C 2.211 178.512 176.300 0.002 0.000 0.969 11 D CA 0.833 54.834 54.000 0.001 0.000 0.842 11 D CB 0.129 40.930 40.800 0.001 0.000 0.957 11 D HN 0.272 nan 8.370 nan 0.000 0.484 12 E N -0.621 119.581 120.200 0.003 0.000 2.152 12 E HA -0.132 4.218 4.350 0.000 0.000 0.192 12 E C 1.949 178.552 176.600 0.005 0.000 0.983 12 E CA 0.228 56.630 56.400 0.004 0.000 0.818 12 E CB 0.033 29.735 29.700 0.004 0.000 0.758 12 E HN 0.254 nan 8.360 nan 0.000 0.467 13 L N 1.540 122.766 121.223 0.005 0.000 1.973 13 L HA -0.147 4.193 4.340 0.000 0.000 0.208 13 L C 2.406 179.280 176.870 0.006 0.000 1.073 13 L CA 1.781 56.626 54.840 0.007 0.000 0.746 13 L CB -0.570 41.493 42.059 0.007 0.000 0.891 13 L HN 0.294 nan 8.230 nan 0.000 0.433 14 I N -2.896 117.676 120.570 0.004 0.000 2.916 14 I HA -0.121 4.049 4.170 0.000 0.000 0.267 14 I C 0.954 177.072 176.117 0.001 0.000 1.263 14 I CA 1.210 62.511 61.300 0.002 0.000 1.471 14 I CB -0.626 37.374 38.000 -0.000 0.000 1.089 14 I HN 0.314 nan 8.210 nan 0.000 0.468 15 N N 1.944 120.645 118.700 0.002 0.000 2.251 15 N HA 0.212 4.952 4.740 0.000 0.000 0.217 15 N C -0.528 174.984 175.510 0.003 0.000 1.124 15 N CA 0.081 53.132 53.050 0.002 0.000 0.843 15 N CB 0.185 38.673 38.487 0.001 0.000 1.024 15 N HN 0.519 nan 8.380 nan 0.000 0.501 16 N N 0.236 118.939 118.700 0.005 0.000 2.571 16 N HA 0.196 4.937 4.740 0.000 0.000 0.273 16 N C -1.161 174.355 175.510 0.010 0.000 1.340 16 N CA -0.495 52.560 53.050 0.008 0.000 0.789 16 N CB 1.858 40.352 38.487 0.012 0.000 1.514 16 N HN -0.095 nan 8.380 nan 0.000 0.499 17 D N 1.368 121.776 120.400 0.013 0.000 2.368 17 D HA 0.201 4.842 4.640 0.000 0.000 0.240 17 D C -1.810 174.506 176.300 0.026 0.000 1.169 17 D CA -0.409 53.600 54.000 0.014 0.000 0.906 17 D CB 0.211 41.022 40.800 0.018 0.000 1.187 17 D HN 0.253 nan 8.370 nan 0.000 0.435 18 P HA 0.038 nan 4.420 nan 0.000 0.271 18 P C -0.388 176.969 177.300 0.094 0.000 1.216 18 P CA -0.327 62.800 63.100 0.046 0.000 0.776 18 P CB 0.559 32.274 31.700 0.025 0.000 0.881 19 V N 4.264 124.241 119.914 0.104 0.000 2.572 19 V HA 0.110 4.230 4.120 0.000 0.000 0.291 19 V C 0.143 176.385 176.094 0.247 0.000 1.039 19 V CA 0.161 62.536 62.300 0.125 0.000 1.055 19 V CB 0.126 31.991 31.823 0.069 0.000 0.969 19 V HN 0.648 nan 8.190 nan 0.000 0.482 20 W N 5.232 126.524 121.300 -0.014 0.000 3.132 20 W HA 0.504 5.164 4.660 0.000 0.000 0.337 20 W C -0.244 176.270 176.519 -0.009 0.000 1.082 20 W CA -0.698 56.637 57.345 -0.017 0.000 1.242 20 W CB 2.283 31.735 29.460 -0.014 0.000 1.354 20 W HN 0.664 nan 8.180 nan 0.000 0.461 21 S N 1.624 116.983 115.700 -0.569 0.000 2.651 21 S HA 0.301 4.771 4.470 0.000 0.000 0.291 21 S C 1.068 175.373 174.600 -0.493 0.000 1.141 21 S CA 0.051 58.010 58.200 -0.403 0.000 1.027 21 S CB 1.813 64.823 63.200 -0.316 0.000 1.043 21 S HN 0.516 nan 8.310 nan 0.000 0.530 22 S N 1.106 116.667 115.700 -0.233 0.000 2.423 22 S HA -0.175 4.296 4.470 0.000 0.000 0.231 22 S C 1.556 176.048 174.600 -0.181 0.000 1.014 22 S CA 0.941 59.053 58.200 -0.146 0.000 0.965 22 S CB -0.678 62.486 63.200 -0.061 0.000 0.785 22 S HN 0.723 nan 8.310 nan 0.000 0.495 23 Q N 1.861 121.530 119.800 -0.219 0.000 2.079 23 Q HA 0.097 4.437 4.340 0.000 0.000 0.200 23 Q C 2.085 177.914 176.000 -0.284 0.000 0.974 23 Q CA 1.426 57.112 55.803 -0.193 0.000 0.840 23 Q CB -0.393 28.245 28.738 -0.166 0.000 0.898 23 Q HN 0.518 nan 8.270 nan 0.000 0.430 24 N N 0.247 118.628 118.700 -0.531 0.000 2.166 24 N HA -0.180 4.561 4.740 0.000 0.000 0.186 24 N C 1.607 176.792 175.510 -0.541 0.000 1.019 24 N CA 1.194 53.769 53.050 -0.792 0.000 0.856 24 N CB -0.163 37.265 38.487 -1.765 0.000 0.993 24 N HN 0.228 nan 8.380 nan 0.000 0.426 25 E N 0.866 120.815 120.200 -0.418 0.000 2.051 25 E HA -0.031 4.320 4.350 0.000 0.000 0.192 25 E C 1.856 178.514 176.600 0.097 0.000 0.991 25 E CA 1.276 57.757 56.400 0.135 0.000 0.799 25 E CB -0.321 29.498 29.700 0.198 0.000 0.748 25 E HN 0.121 nan 8.360 nan 0.000 0.449 26 S N 0.002 115.700 115.700 -0.005 0.000 2.356 26 S HA -0.104 4.367 4.470 0.000 0.000 0.223 26 S C 1.921 176.519 174.600 -0.004 0.000 1.032 26 S CA 1.204 59.409 58.200 0.008 0.000 1.005 26 S CB -0.361 62.829 63.200 -0.017 0.000 0.867 26 S HN 0.272 nan 8.310 nan 0.000 0.449 27 L N 1.360 122.559 121.223 -0.040 0.000 2.079 27 L HA -0.079 4.262 4.340 0.000 0.000 0.210 27 L C 2.151 179.009 176.870 -0.019 0.000 1.081 27 L CA 1.209 56.028 54.840 -0.036 0.000 0.752 27 L CB -0.639 41.386 42.059 -0.057 0.000 0.896 27 L HN 0.461 nan 8.230 nan 0.000 0.433 28 I N -5.125 115.465 120.570 0.032 0.000 3.793 28 I HA 0.066 4.236 4.170 0.000 0.000 0.315 28 I C 1.451 177.597 176.117 0.047 0.000 1.275 28 I CA 0.278 61.600 61.300 0.038 0.000 1.214 28 I CB 0.144 38.188 38.000 0.075 0.000 1.018 28 I HN -0.043 nan 8.210 nan 0.000 0.439 29 S N 1.056 116.793 115.700 0.062 0.000 2.605 29 S HA 0.169 4.639 4.470 0.000 0.000 0.217 29 S C 1.573 176.177 174.600 0.007 0.000 0.958 29 S CA -0.131 58.125 58.200 0.093 0.000 0.919 29 S CB -0.062 63.214 63.200 0.127 0.000 0.780 29 S HN 0.448 nan 8.310 nan 0.000 0.507 30 K N 1.889 122.191 120.400 -0.163 0.000 2.074 30 K HA -0.113 4.207 4.320 0.000 0.000 0.209 30 K C -1.026 175.233 176.600 -0.568 0.000 1.048 30 K CA 1.455 57.489 56.287 -0.421 0.000 0.926 30 K CB -1.129 30.892 32.500 -0.797 0.000 0.713 30 K HN 0.263 nan 8.250 nan 0.000 0.444 31 P HA -0.161 nan 4.420 nan 0.000 0.218 31 P C 0.952 178.299 177.300 0.079 0.000 1.149 31 P CA 1.047 64.036 63.100 -0.186 0.000 0.817 31 P CB 0.019 31.703 31.700 -0.026 0.000 0.785 32 Y N 0.327 120.613 120.300 -0.024 0.000 2.243 32 Y HA -0.088 4.463 4.550 0.000 0.000 0.293 32 Y C 2.007 177.929 175.900 0.037 0.000 1.124 32 Y CA 1.294 59.407 58.100 0.021 0.000 1.159 32 Y CB -0.565 37.904 38.460 0.016 0.000 1.008 32 Y HN -0.151 nan 8.280 nan 0.000 0.527 33 N N -0.449 118.365 118.700 0.189 0.000 2.149 33 N HA -0.240 4.501 4.740 0.000 0.000 0.188 33 N C 1.680 177.229 175.510 0.065 0.000 1.019 33 N CA 1.720 54.845 53.050 0.126 0.000 0.857 33 N CB -0.703 37.853 38.487 0.115 0.000 0.997 33 N HN 0.540 nan 8.380 nan 0.000 0.426 34 H N 0.854 119.945 119.070 0.036 0.000 2.321 34 H HA 0.071 4.628 4.556 0.001 0.000 0.300 34 H C 2.010 177.345 175.328 0.011 0.000 1.087 34 H CA 1.401 57.506 56.048 0.095 0.000 1.319 34 H CB -0.358 29.570 29.762 0.277 0.000 1.379 34 H HN 0.176 nan 8.280 nan 0.000 0.501 35 I N 0.035 120.519 120.570 -0.143 0.000 2.830 35 I HA -0.134 4.037 4.170 0.000 0.000 0.263 35 I C 1.401 177.363 176.117 -0.259 0.000 1.230 35 I CA 0.483 61.639 61.300 -0.240 0.000 1.480 35 I CB -0.016 37.870 38.000 -0.189 0.000 1.095 35 I HN 0.338 nan 8.210 nan 0.000 0.455 36 L N 0.511 121.580 121.223 -0.257 0.000 2.353 36 L HA -0.102 4.239 4.340 0.000 0.000 0.220 36 L C 0.993 177.803 176.870 -0.101 0.000 1.133 36 L CA 0.611 55.350 54.840 -0.169 0.000 0.798 36 L CB -0.315 41.692 42.059 -0.085 0.000 0.922 36 L HN 0.230 nan 8.230 nan 0.000 0.445 43 F N 2.435 122.384 119.950 -0.001 0.000 2.163 43 F HA 0.184 4.711 4.527 0.001 0.000 0.297 43 F C 2.439 178.222 175.800 -0.029 0.000 1.094 43 F CA 1.035 59.035 58.000 0.001 0.000 1.290 43 F CB -0.070 38.942 39.000 0.021 0.000 1.017 43 F HN -0.116 nan 8.300 nan 0.000 0.483 44 R N -0.222 120.341 120.500 0.104 0.000 2.120 44 R HA -0.151 4.190 4.340 0.000 0.000 0.234 44 R C 2.073 178.352 176.300 -0.036 0.000 1.123 44 R CA 1.136 57.208 56.100 -0.047 0.000 0.975 44 R CB -0.643 29.554 30.300 -0.171 0.000 0.866 44 R HN 0.251 nan 8.270 nan 0.000 0.446 45 L N 0.855 122.070 121.223 -0.014 0.000 2.156 45 L HA -0.052 4.289 4.340 0.000 0.000 0.208 45 L C 1.618 178.467 176.870 -0.035 0.000 1.095 45 L CA 1.728 56.554 54.840 -0.023 0.000 0.770 45 L CB -0.468 41.580 42.059 -0.018 0.000 0.914 45 L HN 0.013 nan 8.230 nan 0.000 0.439 46 N N -0.856 117.810 118.700 -0.056 0.000 2.216 46 N HA -0.198 4.542 4.740 0.000 0.000 0.183 46 N C 1.785 177.285 175.510 -0.016 0.000 1.017 46 N CA 1.335 54.340 53.050 -0.075 0.000 0.861 46 N CB -0.239 38.144 38.487 -0.174 0.000 0.986 46 N HN 0.377 nan 8.380 nan 0.000 0.428 47 L N 0.543 121.776 121.223 0.015 0.000 2.046 47 L HA 0.023 4.363 4.340 0.000 0.000 0.208 47 L C 1.830 178.722 176.870 0.035 0.000 1.077 47 L CA 1.449 56.319 54.840 0.049 0.000 0.747 47 L CB -0.449 41.644 42.059 0.057 0.000 0.896 47 L HN 0.267 nan 8.230 nan 0.000 0.432 48 I N -1.485 119.089 120.570 0.007 0.000 2.286 48 I HA -0.285 3.885 4.170 0.000 0.000 0.248 48 I C 2.255 178.378 176.117 0.010 0.000 1.115 48 I CA 1.188 62.492 61.300 0.006 0.000 1.392 48 I CB -0.327 37.669 38.000 -0.008 0.000 1.065 48 I HN 0.128 nan 8.210 nan 0.000 0.418 49 V N 0.199 120.114 119.914 0.001 0.000 2.307 49 V HA -0.249 3.872 4.120 0.000 0.000 0.245 49 V C 2.482 178.578 176.094 0.004 0.000 1.045 49 V CA 1.534 63.833 62.300 -0.003 0.000 1.024 49 V CB -0.727 31.086 31.823 -0.016 0.000 0.651 49 V HN 0.419 nan 8.190 nan 0.000 0.449 50 Q N -0.159 119.649 119.800 0.013 0.000 2.084 50 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 50 Q C 2.238 178.251 176.000 0.022 0.000 0.978 50 Q CA 1.724 57.539 55.803 0.019 0.000 0.844 50 Q CB -0.495 28.268 28.738 0.040 0.000 0.898 50 Q HN 0.621 nan 8.270 nan 0.000 0.426 51 I N 1.089 121.682 120.570 0.039 0.000 2.264 51 I HA -0.262 3.908 4.170 0.000 0.000 0.248 51 I C 2.227 178.354 176.117 0.016 0.000 1.111 51 I CA 0.961 62.284 61.300 0.039 0.000 1.382 51 I CB -0.411 37.626 38.000 0.063 0.000 1.060 51 I HN 0.293 nan 8.210 nan 0.000 0.418 52 N N 1.225 119.933 118.700 0.013 0.000 2.381 52 N HA -0.121 4.619 4.740 0.000 0.000 0.182 52 N C 1.678 177.187 175.510 -0.001 0.000 1.025 52 N CA 0.441 53.494 53.050 0.006 0.000 0.888 52 N CB 0.124 38.614 38.487 0.005 0.000 0.965 52 N HN 0.330 nan 8.380 nan 0.000 0.438 53 R N -0.130 120.367 120.500 -0.004 0.000 2.357 53 R HA 0.013 4.353 4.340 0.000 0.000 0.202 53 R C 1.134 177.425 176.300 -0.015 0.000 1.047 53 R CA 0.229 56.323 56.100 -0.010 0.000 1.034 53 R CB 0.380 30.673 30.300 -0.012 0.000 0.875 53 R HN 0.139 nan 8.270 nan 0.000 0.473 54 V N -1.038 118.867 119.914 -0.015 0.000 3.250 54 V HA 0.008 4.128 4.120 0.000 0.000 0.240 54 V C 1.543 177.629 176.094 -0.012 0.000 1.275 54 V CA 0.382 62.669 62.300 -0.021 0.000 1.206 54 V CB 0.423 32.225 31.823 -0.036 0.000 0.976 54 V HN 0.163 nan 8.190 nan 0.000 0.467 55 M N 0.012 119.610 119.600 -0.003 0.000 2.514 55 M HA 0.215 4.695 4.480 0.000 0.000 0.258 55 M C 0.487 176.788 176.300 0.003 0.000 1.119 55 M CA 0.426 55.728 55.300 0.003 0.000 1.111 55 M CB -0.845 31.761 32.600 0.011 0.000 1.390 55 M HN 0.410 nan 8.290 nan 0.000 0.475 56 N N 2.098 120.799 118.700 0.001 0.000 2.705 56 N HA -0.172 4.569 4.740 0.000 0.000 0.255 56 N C -0.773 174.739 175.510 0.004 0.000 1.008 56 N CA 0.548 53.599 53.050 0.001 0.000 0.742 56 N CB -1.734 36.752 38.487 -0.001 0.000 0.906 56 N HN 0.414 nan 8.380 nan 0.000 0.541 57 L N 0.740 121.967 121.223 0.006 0.000 2.375 57 L HA 0.445 4.785 4.340 0.000 0.000 0.271 57 L C -1.314 175.560 176.870 0.007 0.000 1.107 57 L CA -1.476 53.369 54.840 0.008 0.000 0.806 57 L CB 0.687 42.753 42.059 0.012 0.000 1.146 57 L HN -0.042 nan 8.230 nan 0.000 0.447 58 P HA 0.126 nan 4.420 nan 0.000 0.274 58 P C -0.270 177.034 177.300 0.006 0.000 1.237 58 P CA -0.511 62.592 63.100 0.005 0.000 0.793 58 P CB 0.953 32.656 31.700 0.006 0.000 0.977 59 K N 0.717 121.119 120.400 0.004 0.000 2.152 59 K HA -0.180 4.140 4.320 0.000 0.000 0.206 59 K C 1.258 177.861 176.600 0.006 0.000 1.048 59 K CA 1.877 58.166 56.287 0.004 0.000 0.933 59 K CB -0.366 32.136 32.500 0.002 0.000 0.721 59 K HN 0.430 nan 8.250 nan 0.000 0.447 60 D N 0.941 121.344 120.400 0.006 0.000 2.087 60 D HA -0.156 4.484 4.640 0.000 0.000 0.192 60 D C 2.065 178.370 176.300 0.010 0.000 0.993 60 D CA 1.211 55.215 54.000 0.007 0.000 0.828 60 D CB 0.009 40.813 40.800 0.006 0.000 0.968 60 D HN 0.166 nan 8.370 nan 0.000 0.448 61 Q N -0.489 119.317 119.800 0.011 0.000 2.119 61 Q HA -0.104 4.236 4.340 0.000 0.000 0.201 61 Q C 2.107 178.116 176.000 0.015 0.000 0.972 61 Q CA 0.481 56.292 55.803 0.015 0.000 0.847 61 Q CB -0.095 28.653 28.738 0.016 0.000 0.903 61 Q HN 0.203 nan 8.270 nan 0.000 0.433 62 L N 0.396 121.626 121.223 0.012 0.000 2.127 62 L HA -0.179 4.162 4.340 0.000 0.000 0.211 62 L C 2.107 178.984 176.870 0.012 0.000 1.089 62 L CA 1.846 56.692 54.840 0.011 0.000 0.757 62 L CB -0.568 41.495 42.059 0.007 0.000 0.899 62 L HN 0.139 nan 8.230 nan 0.000 0.434 63 A N -0.425 122.402 122.820 0.011 0.000 1.877 63 A HA -0.180 4.140 4.320 0.000 0.000 0.216 63 A C 2.233 179.828 177.584 0.017 0.000 1.186 63 A CA 2.049 54.094 52.037 0.013 0.000 0.620 63 A CB -0.753 18.254 19.000 0.011 0.000 0.822 63 A HN 0.465 nan 8.150 nan 0.000 0.443 64 I N -0.398 120.183 120.570 0.017 0.000 2.353 64 I HA -0.164 4.006 4.170 0.000 0.000 0.248 64 I C 2.270 178.403 176.117 0.026 0.000 1.119 64 I CA 0.795 62.107 61.300 0.020 0.000 1.417 64 I CB -0.394 37.616 38.000 0.018 0.000 1.078 64 I HN 0.125 nan 8.210 nan 0.000 0.421 65 V N 0.158 120.087 119.914 0.026 0.000 2.332 65 V HA -0.319 3.801 4.120 0.000 0.000 0.248 65 V C 2.625 178.735 176.094 0.028 0.000 1.055 65 V CA 2.219 64.537 62.300 0.030 0.000 1.038 65 V CB -0.631 31.206 31.823 0.024 0.000 0.651 65 V HN 0.409 nan 8.190 nan 0.000 0.450 66 S N -1.017 114.696 115.700 0.021 0.000 2.348 66 S HA -0.267 4.203 4.470 0.000 0.000 0.221 66 S C 2.068 176.689 174.600 0.035 0.000 1.033 66 S CA 1.894 60.105 58.200 0.019 0.000 1.010 66 S CB -0.248 62.961 63.200 0.015 0.000 0.891 66 S HN 0.684 nan 8.310 nan 0.000 0.442 67 Q N 0.058 119.881 119.800 0.038 0.000 2.112 67 Q HA -0.137 4.203 4.340 0.000 0.000 0.206 67 Q C 2.180 178.216 176.000 0.060 0.000 0.987 67 Q CA 1.704 57.536 55.803 0.048 0.000 0.858 67 Q CB -0.346 28.412 28.738 0.033 0.000 0.905 67 Q HN 0.582 nan 8.270 nan 0.000 0.420 68 I N -0.279 120.326 120.570 0.059 0.000 2.179 68 I HA -0.250 3.920 4.170 0.000 0.000 0.242 68 I C 2.198 178.378 176.117 0.106 0.000 1.088 68 I CA 0.843 62.196 61.300 0.088 0.000 1.357 68 I CB -0.155 37.903 38.000 0.097 0.000 1.051 68 I HN 0.032 nan 8.210 nan 0.000 0.409 69 V N 0.364 120.321 119.914 0.071 0.000 2.427 69 V HA -0.195 3.925 4.120 0.000 0.000 0.248 69 V C 2.457 178.601 176.094 0.083 0.000 1.051 69 V CA 1.531 63.859 62.300 0.047 0.000 1.048 69 V CB -0.533 31.283 31.823 -0.012 0.000 0.666 69 V HN 0.367 nan 8.190 nan 0.000 0.456 70 E N 0.038 120.296 120.200 0.096 0.000 2.072 70 E HA -0.134 4.216 4.350 0.000 0.000 0.191 70 E C 2.217 178.950 176.600 0.222 0.000 0.985 70 E CA 1.033 57.523 56.400 0.150 0.000 0.801 70 E CB -0.357 29.423 29.700 0.134 0.000 0.750 70 E HN 0.481 nan 8.360 nan 0.000 0.452 71 L N 0.422 121.767 121.223 0.203 0.000 2.012 71 L HA -0.203 4.137 4.340 0.000 0.000 0.210 71 L C 2.575 179.584 176.870 0.231 0.000 1.073 71 L CA 0.999 55.972 54.840 0.223 0.000 0.748 71 L CB -0.410 41.694 42.059 0.074 0.000 0.891 71 L HN 0.120 nan 8.230 nan 0.000 0.431 72 L N -1.465 119.884 121.223 0.210 0.000 2.046 72 L HA -0.279 4.061 4.340 0.000 0.000 0.208 72 L C 2.691 179.694 176.870 0.222 0.000 1.077 72 L CA 1.326 56.312 54.840 0.243 0.000 0.747 72 L CB -0.871 41.258 42.059 0.118 0.000 0.896 72 L HN 0.413 nan 8.230 nan 0.000 0.432 73 H N 0.533 119.645 119.070 0.071 0.000 2.321 73 H HA -0.139 4.418 4.556 0.001 0.000 0.300 73 H C 1.934 177.284 175.328 0.037 0.000 1.087 73 H CA 1.712 57.772 56.048 0.020 0.000 1.319 73 H CB 0.291 30.034 29.762 -0.032 0.000 1.379 73 H HN 0.356 nan 8.280 nan 0.000 0.501 74 N N 0.337 119.037 118.700 0.000 0.000 2.188 74 N HA -0.104 4.636 4.740 0.000 0.000 0.184 74 N C 2.136 177.613 175.510 -0.056 0.000 1.018 74 N CA 0.996 53.972 53.050 -0.124 0.000 0.858 74 N CB -0.279 38.089 38.487 -0.199 0.000 0.989 74 N HN 0.243 nan 8.380 nan 0.000 0.426 75 S N 0.739 116.483 115.700 0.073 0.000 2.356 75 S HA -0.056 4.414 4.470 0.000 0.000 0.223 75 S C 2.191 176.741 174.600 -0.082 0.000 1.032 75 S CA 0.905 59.073 58.200 -0.053 0.000 1.005 75 S CB -0.235 62.773 63.200 -0.320 0.000 0.867 75 S HN 0.296 nan 8.310 nan 0.000 0.449 76 S N 1.647 117.364 115.700 0.029 0.000 2.383 76 S HA -0.021 4.449 4.470 0.000 0.000 0.229 76 S C 1.766 176.337 174.600 -0.048 0.000 1.030 76 S CA 1.000 59.225 58.200 0.043 0.000 1.002 76 S CB -0.440 62.775 63.200 0.026 0.000 0.829 76 S HN 0.374 nan 8.310 nan 0.000 0.467 77 L N 0.798 121.945 121.223 -0.127 0.000 2.072 77 L HA -0.043 4.297 4.340 0.000 0.000 0.205 77 L C 2.235 179.082 176.870 -0.038 0.000 1.079 77 L CA 0.879 55.652 54.840 -0.111 0.000 0.752 77 L CB -0.700 41.243 42.059 -0.195 0.000 0.906 77 L HN 0.290 nan 8.230 nan 0.000 0.436 78 L N -0.124 121.081 121.223 -0.030 0.000 2.013 78 L HA -0.282 4.058 4.340 0.000 0.000 0.212 78 L C 2.558 179.441 176.870 0.022 0.000 1.073 78 L CA 1.481 56.338 54.840 0.029 0.000 0.753 78 L CB -0.463 41.617 42.059 0.035 0.000 0.890 78 L HN 0.270 nan 8.230 nan 0.000 0.432 79 I N -0.455 120.111 120.570 -0.008 0.000 2.286 79 I HA -0.254 3.916 4.170 0.000 0.000 0.245 79 I C 2.172 178.274 176.117 -0.025 0.000 1.104 79 I CA 1.483 62.777 61.300 -0.009 0.000 1.397 79 I CB -0.604 37.409 38.000 0.023 0.000 1.072 79 I HN 0.307 nan 8.210 nan 0.000 0.417 80 D N 1.480 121.869 120.400 -0.018 0.000 2.133 80 D HA -0.243 4.397 4.640 0.000 0.000 0.195 80 D C 1.651 177.939 176.300 -0.020 0.000 0.997 80 D CA 1.507 55.497 54.000 -0.018 0.000 0.840 80 D CB 0.073 40.867 40.800 -0.011 0.000 0.947 80 D HN 0.203 nan 8.370 nan 0.000 0.452 81 D N -0.526 119.871 120.400 -0.003 0.000 2.219 81 D HA -0.077 4.563 4.640 0.000 0.000 0.205 81 D C 2.142 178.342 176.300 -0.167 0.000 0.970 81 D CA 0.447 54.464 54.000 0.028 0.000 0.851 81 D CB -0.040 40.858 40.800 0.164 0.000 0.943 81 D HN 0.407 nan 8.370 nan 0.000 0.488 82 I N 0.979 121.369 120.570 -0.300 0.000 2.193 82 I HA -0.186 3.984 4.170 0.000 0.000 0.240 82 I C 2.246 178.222 176.117 -0.235 0.000 1.084 82 I CA 0.926 61.922 61.300 -0.506 0.000 1.365 82 I CB -0.084 37.736 38.000 -0.299 0.000 1.064 82 I HN -0.113 nan 8.210 nan 0.000 0.410 83 E N 0.663 120.790 120.200 -0.122 0.000 2.118 83 E HA -0.243 4.108 4.350 0.000 0.000 0.195 83 E C 1.013 177.581 176.600 -0.053 0.000 0.992 83 E CA 1.384 57.745 56.400 -0.064 0.000 0.804 83 E CB -0.043 29.638 29.700 -0.031 0.000 0.741 83 E HN 0.463 nan 8.360 nan 0.000 0.458 84 D N -0.429 119.944 120.400 -0.045 0.000 2.349 84 D HA -0.004 4.636 4.640 0.000 0.000 0.214 84 D C 0.006 176.298 176.300 -0.013 0.000 1.063 84 D CA 0.063 54.052 54.000 -0.018 0.000 0.847 84 D CB -0.166 40.639 40.800 0.008 0.000 0.933 84 D HN 0.156 nan 8.370 nan 0.000 0.513 85 N N -0.054 118.624 118.700 -0.037 0.000 2.725 85 N HA -0.233 4.507 4.740 0.000 0.000 0.249 85 N C -0.409 175.150 175.510 0.082 0.000 1.103 85 N CA 0.060 53.120 53.050 0.017 0.000 0.707 85 N CB -0.515 37.973 38.487 0.002 0.000 1.043 85 N HN 0.182 nan 8.380 nan 0.000 0.553 86 A N 0.644 123.530 122.820 0.109 0.000 2.440 86 A HA 0.350 4.670 4.320 0.000 0.000 0.251 86 A C -0.979 176.670 177.584 0.107 0.000 1.089 86 A CA -0.826 51.267 52.037 0.093 0.000 0.779 86 A CB 0.520 19.573 19.000 0.089 0.000 1.022 86 A HN 0.308 nan 8.150 nan 0.000 0.492 87 P HA 0.190 nan 4.420 nan 0.000 0.245 87 P C -0.195 177.060 177.300 -0.075 0.000 1.199 87 P CA 0.550 63.609 63.100 -0.068 0.000 0.807 87 P CB 0.280 31.918 31.700 -0.104 0.000 1.002 88 L N -0.590 120.607 121.223 -0.042 0.000 2.393 88 L HA 0.654 4.995 4.340 0.000 0.000 0.260 88 L C -0.313 176.576 176.870 0.032 0.000 1.002 88 L CA -1.055 53.775 54.840 -0.017 0.000 0.818 88 L CB 2.706 44.737 42.059 -0.048 0.000 1.369 88 L HN -0.298 nan 8.230 nan 0.000 0.412 89 R N 2.183 122.710 120.500 0.045 0.000 2.518 89 R HA 0.473 4.814 4.340 0.000 0.000 0.287 89 R C -1.015 175.306 176.300 0.035 0.000 1.135 89 R CA -0.537 55.592 56.100 0.048 0.000 0.967 89 R CB 0.757 31.085 30.300 0.047 0.000 1.212 89 R HN 0.496 nan 8.270 nan 0.000 0.422 90 R N 3.442 123.967 120.500 0.042 0.000 3.322 90 R HA -0.133 4.207 4.340 0.000 0.000 0.266 90 R C 0.561 176.882 176.300 0.035 0.000 1.072 90 R CA 1.069 57.187 56.100 0.030 0.000 0.715 90 R CB -2.133 28.168 30.300 0.002 0.000 1.199 90 R HN 1.393 nan 8.270 nan 0.000 0.421 91 G N -0.619 108.219 108.800 0.064 0.000 2.200 91 G HA2 -0.408 3.552 3.960 0.000 0.000 0.268 91 G HA3 -0.408 3.552 3.960 0.000 0.000 0.268 91 G C 0.136 175.065 174.900 0.048 0.000 0.986 91 G CA 1.435 46.579 45.100 0.073 0.000 0.677 91 G HN 0.574 nan 8.290 nan 0.000 0.532 92 Q N -0.191 119.631 119.800 0.037 0.000 2.351 92 Q HA 0.694 5.034 4.340 0.000 0.000 0.273 92 Q C 0.320 176.358 176.000 0.064 0.000 1.077 92 Q CA -0.197 55.633 55.803 0.045 0.000 0.843 92 Q CB 1.098 29.852 28.738 0.027 0.000 1.367 92 Q HN 0.137 nan 8.270 nan 0.000 0.449 93 T N 1.933 116.529 114.554 0.070 0.000 2.928 93 T HA 0.081 4.432 4.350 0.000 0.000 0.305 93 T C -0.136 174.615 174.700 0.085 0.000 1.035 93 T CA 0.306 62.414 62.100 0.013 0.000 1.145 93 T CB 0.285 69.114 68.868 -0.065 0.000 0.963 93 T HN 0.579 nan 8.240 nan 0.000 0.545 94 T N 2.979 117.514 114.554 -0.032 0.000 2.916 94 T HA 0.051 4.402 4.350 0.000 0.000 0.303 94 T C 1.705 176.337 174.700 -0.113 0.000 1.025 94 T CA -0.191 61.898 62.100 -0.018 0.000 1.142 94 T CB 0.384 69.214 68.868 -0.062 0.000 0.947 94 T HN 0.641 nan 8.240 nan 0.000 0.544 95 S N 2.779 118.539 115.700 0.100 0.000 2.380 95 S HA -0.211 4.259 4.470 0.000 0.000 0.229 95 S C 1.899 176.545 174.600 0.076 0.000 1.043 95 S CA 1.851 60.120 58.200 0.116 0.000 1.038 95 S CB -0.458 62.934 63.200 0.321 0.000 0.872 95 S HN 0.940 nan 8.310 nan 0.000 0.456 96 H N 0.391 119.503 119.070 0.070 0.000 2.457 96 H HA 0.080 4.636 4.556 0.000 0.000 0.294 96 H C 1.904 177.227 175.328 -0.009 0.000 1.064 96 H CA 0.995 57.076 56.048 0.054 0.000 1.330 96 H CB -0.685 29.101 29.762 0.041 0.000 1.395 96 H HN 0.380 nan 8.280 nan 0.000 0.541 97 L N 0.099 120.986 121.223 -0.560 0.000 2.313 97 L HA -0.003 4.338 4.340 0.000 0.000 0.214 97 L C 2.327 179.011 176.870 -0.309 0.000 1.119 97 L CA 0.499 55.111 54.840 -0.379 0.000 0.809 97 L CB -0.072 41.741 42.059 -0.411 0.000 0.933 97 L HN 0.188 nan 8.230 nan 0.000 0.449 98 I N -1.618 118.703 120.570 -0.416 0.000 2.512 98 I HA -0.133 4.037 4.170 0.000 0.000 0.247 98 I C 1.493 177.212 176.117 -0.664 0.000 1.094 98 I CA 1.090 61.995 61.300 -0.659 0.000 1.427 98 I CB 0.023 37.356 38.000 -1.111 0.000 1.149 98 I HN 0.018 nan 8.210 nan 0.000 0.438 99 F N 1.006 120.896 119.950 -0.099 0.000 2.727 99 F HA 0.439 4.966 4.527 0.001 0.000 0.302 99 F C 1.138 176.936 175.800 -0.004 0.000 1.097 99 F CA 0.142 58.119 58.000 -0.039 0.000 1.330 99 F CB -0.161 38.827 39.000 -0.019 0.000 1.084 99 F HN 0.087 nan 8.300 nan 0.000 0.578 100 G N 0.273 109.144 108.800 0.119 0.000 2.719 100 G HA2 -0.161 3.800 3.960 0.000 0.000 0.686 100 G HA3 -0.161 3.800 3.960 0.000 0.000 0.686 100 G C 0.361 175.357 174.900 0.159 0.000 1.201 100 G CA -0.612 44.557 45.100 0.115 0.000 0.768 100 G HN -0.086 nan 8.290 nan 0.000 0.629 101 V N 2.696 122.694 119.914 0.140 0.000 2.282 101 V HA -0.155 3.966 4.120 0.000 0.000 0.249 101 V C 0.754 176.900 176.094 0.088 0.000 1.057 101 V CA 3.036 65.404 62.300 0.113 0.000 1.032 101 V CB -1.191 30.668 31.823 0.060 0.000 0.645 101 V HN 0.693 nan 8.190 nan 0.000 0.447 102 P HA -0.137 nan 4.420 nan 0.000 0.213 102 P C 2.062 179.404 177.300 0.070 0.000 1.170 102 P CA 2.030 65.168 63.100 0.063 0.000 0.902 102 P CB -0.140 31.593 31.700 0.056 0.000 0.789 103 S N -1.207 114.545 115.700 0.087 0.000 2.368 103 S HA -0.130 4.340 4.470 0.000 0.000 0.225 103 S C 1.933 176.582 174.600 0.081 0.000 1.030 103 S CA 1.892 60.139 58.200 0.078 0.000 0.999 103 S CB -1.398 61.859 63.200 0.094 0.000 0.844 103 S HN 0.287 nan 8.310 nan 0.000 0.459 104 T N 2.442 117.066 114.554 0.117 0.000 2.777 104 T HA 0.049 4.399 4.350 0.000 0.000 0.266 104 T C 1.744 176.493 174.700 0.082 0.000 1.040 104 T CA 0.968 63.140 62.100 0.119 0.000 1.141 104 T CB -0.350 68.624 68.868 0.177 0.000 0.868 104 T HN 0.286 nan 8.240 nan 0.000 0.444 105 I N 1.489 122.101 120.570 0.069 0.000 2.142 105 I HA -0.216 3.954 4.170 0.000 0.000 0.240 105 I C 2.595 178.748 176.117 0.061 0.000 1.078 105 I CA 1.443 62.776 61.300 0.054 0.000 1.343 105 I CB -0.384 37.648 38.000 0.053 0.000 1.046 105 I HN 0.251 nan 8.210 nan 0.000 0.405 106 N N 0.098 118.836 118.700 0.063 0.000 2.149 106 N HA -0.179 4.561 4.740 0.000 0.000 0.188 106 N C 1.682 177.249 175.510 0.094 0.000 1.019 106 N CA 2.013 55.103 53.050 0.067 0.000 0.857 106 N CB 0.014 38.521 38.487 0.034 0.000 0.997 106 N HN 0.181 nan 8.380 nan 0.000 0.426 107 T N -0.433 114.176 114.554 0.091 0.000 2.777 107 T HA -0.005 4.345 4.350 0.000 0.000 0.266 107 T C 1.838 176.614 174.700 0.126 0.000 1.040 107 T CA 1.145 63.331 62.100 0.143 0.000 1.141 107 T CB -0.546 68.391 68.868 0.116 0.000 0.868 107 T HN 0.433 nan 8.240 nan 0.000 0.444 108 A N 2.201 125.048 122.820 0.045 0.000 1.865 108 A HA -0.176 4.144 4.320 0.000 0.000 0.217 108 A C 2.126 179.543 177.584 -0.279 0.000 1.191 108 A CA 1.961 53.937 52.037 -0.102 0.000 0.623 108 A CB -0.950 17.977 19.000 -0.121 0.000 0.826 108 A HN 0.621 nan 8.150 nan 0.000 0.444 109 N N -1.931 116.709 118.700 -0.100 0.000 2.166 109 N HA -0.195 4.545 4.740 0.000 0.000 0.186 109 N C 1.736 177.402 175.510 0.260 0.000 1.019 109 N CA 1.353 54.430 53.050 0.047 0.000 0.856 109 N CB -0.291 38.353 38.487 0.262 0.000 0.993 109 N HN 0.604 nan 8.380 nan 0.000 0.426 110 Y N 1.899 122.255 120.300 0.094 0.000 2.128 110 Y HA -0.185 4.365 4.550 0.001 0.000 0.284 110 Y C 2.129 178.083 175.900 0.090 0.000 1.154 110 Y CA 1.436 59.608 58.100 0.121 0.000 1.149 110 Y CB -0.278 38.190 38.460 0.012 0.000 0.976 110 Y HN 0.022 nan 8.280 nan 0.000 0.505 111 M N -1.026 118.475 119.600 -0.165 0.000 2.279 111 M HA -0.238 4.243 4.480 0.000 0.000 0.264 111 M C 2.095 178.324 176.300 -0.117 0.000 1.062 111 M CA 1.222 56.336 55.300 -0.311 0.000 1.099 111 M CB -1.697 30.694 32.600 -0.349 0.000 1.394 111 M HN 0.455 nan 8.290 nan 0.000 0.426 112 Y N -0.829 119.402 120.300 -0.114 0.000 2.181 112 Y HA -0.257 4.294 4.550 0.000 0.000 0.288 112 Y C 2.225 177.975 175.900 -0.250 0.000 1.146 112 Y CA 0.879 58.858 58.100 -0.202 0.000 1.164 112 Y CB -0.440 37.775 38.460 -0.408 0.000 0.982 112 Y HN 0.058 nan 8.280 nan 0.000 0.515 113 F N -0.535 119.521 119.950 0.177 0.000 2.325 113 F HA -0.147 4.381 4.527 0.000 0.000 0.299 113 F C 2.214 177.974 175.800 -0.066 0.000 1.090 113 F CA 0.673 58.711 58.000 0.063 0.000 1.392 113 F CB -0.165 38.869 39.000 0.056 0.000 1.053 113 F HN -0.095 nan 8.300 nan 0.000 0.521 114 R N 0.330 120.790 120.500 -0.066 0.000 2.090 114 R HA 0.008 4.348 4.340 0.000 0.000 0.228 114 R C 2.383 178.632 176.300 -0.085 0.000 1.110 114 R CA 1.089 57.086 56.100 -0.172 0.000 0.973 114 R CB -1.142 28.935 30.300 -0.372 0.000 0.869 114 R HN 0.300 nan 8.270 nan 0.000 0.440 115 A N 1.536 124.342 122.820 -0.024 0.000 1.877 115 A HA -0.159 4.161 4.320 0.000 0.000 0.216 115 A C 2.241 179.792 177.584 -0.054 0.000 1.186 115 A CA 1.525 53.591 52.037 0.049 0.000 0.620 115 A CB -0.494 18.635 19.000 0.214 0.000 0.822 115 A HN 0.292 nan 8.150 nan 0.000 0.443 116 M N -0.840 118.670 119.600 -0.151 0.000 2.108 116 M HA -0.255 4.225 4.480 0.000 0.000 0.261 116 M C 2.359 178.487 176.300 -0.286 0.000 1.066 116 M CA 2.365 57.306 55.300 -0.599 0.000 1.107 116 M CB -0.280 32.079 32.600 -0.402 0.000 1.356 116 M HN 0.614 nan 8.290 nan 0.000 0.406 117 Q N 0.479 120.210 119.800 -0.114 0.000 2.096 117 Q HA -0.206 4.135 4.340 0.000 0.000 0.204 117 Q C 1.974 177.938 176.000 -0.060 0.000 0.982 117 Q CA 1.965 57.731 55.803 -0.062 0.000 0.850 117 Q CB -0.283 28.431 28.738 -0.039 0.000 0.901 117 Q HN 0.641 nan 8.270 nan 0.000 0.422 118 L N -0.207 120.978 121.223 -0.064 0.000 2.187 118 L HA -0.203 4.137 4.340 0.000 0.000 0.213 118 L C 2.278 179.134 176.870 -0.024 0.000 1.100 118 L CA 0.575 55.393 54.840 -0.037 0.000 0.765 118 L CB -0.353 41.693 42.059 -0.022 0.000 0.904 118 L HN 0.183 nan 8.230 nan 0.000 0.437 119 V N -0.285 119.593 119.914 -0.061 0.000 2.324 119 V HA -0.305 3.815 4.120 0.000 0.000 0.250 119 V C 2.369 178.539 176.094 0.127 0.000 1.060 119 V CA 2.080 64.373 62.300 -0.011 0.000 1.042 119 V CB -0.826 30.913 31.823 -0.139 0.000 0.650 119 V HN 0.677 nan 8.190 nan 0.000 0.450 120 S N -0.829 114.962 115.700 0.151 0.000 2.723 120 S HA -0.090 4.380 4.470 0.000 0.000 0.231 120 S C 1.376 175.961 174.600 -0.025 0.000 0.967 120 S CA 0.712 58.936 58.200 0.040 0.000 0.958 120 S CB -0.359 62.720 63.200 -0.203 0.000 0.778 120 S HN 0.734 nan 8.310 nan 0.000 0.537 121 Q N -0.223 119.582 119.800 0.008 0.000 2.219 121 Q HA 0.392 4.732 4.340 0.000 0.000 0.209 121 Q C 1.111 177.120 176.000 0.014 0.000 0.854 121 Q CA -0.047 55.754 55.803 -0.004 0.000 0.960 121 Q CB 0.190 28.926 28.738 -0.005 0.000 1.116 121 Q HN 0.585 nan 8.270 nan 0.000 0.500 122 L N -0.858 120.389 121.223 0.040 0.000 2.408 122 L HA 0.179 4.519 4.340 0.000 0.000 0.215 122 L C 0.384 177.283 176.870 0.049 0.000 1.081 122 L CA 0.704 55.573 54.840 0.047 0.000 0.840 122 L CB 0.695 42.791 42.059 0.063 0.000 1.002 122 L HN 0.015 nan 8.230 nan 0.000 0.468 123 T N -2.652 111.936 114.554 0.057 0.000 2.769 123 T HA 0.255 4.605 4.350 0.000 0.000 0.306 123 T C 0.309 175.012 174.700 0.004 0.000 1.400 123 T CA -0.133 61.995 62.100 0.046 0.000 1.007 123 T CB 1.947 70.868 68.868 0.088 0.000 1.392 123 T HN -0.017 nan 8.240 nan 0.000 0.500 124 T N -2.252 112.301 114.554 -0.001 0.000 3.043 124 T HA 0.311 4.661 4.350 0.000 0.000 0.272 124 T C 0.105 174.800 174.700 -0.009 0.000 0.990 124 T CA -0.364 61.716 62.100 -0.033 0.000 0.897 124 T CB -0.089 68.762 68.868 -0.029 0.000 1.111 124 T HN 0.358 nan 8.240 nan 0.000 0.529 125 K N 2.506 122.924 120.400 0.030 0.000 2.310 125 K HA 0.245 4.565 4.320 0.000 0.000 0.290 125 K C 0.727 177.383 176.600 0.092 0.000 1.077 125 K CA -0.428 55.888 56.287 0.049 0.000 0.922 125 K CB 0.953 33.485 32.500 0.053 0.000 1.057 125 K HN 0.075 nan 8.250 nan 0.000 0.479 126 E N 2.446 122.693 120.200 0.078 0.000 2.160 126 E HA -0.153 4.197 4.350 0.000 0.000 0.195 126 E C -1.031 175.677 176.600 0.179 0.000 0.991 126 E CA 1.411 57.890 56.400 0.133 0.000 0.810 126 E CB -0.912 28.840 29.700 0.086 0.000 0.742 126 E HN 0.522 nan 8.360 nan 0.000 0.466 127 P HA -0.099 nan 4.420 nan 0.000 0.215 127 P C 1.808 179.169 177.300 0.101 0.000 1.157 127 P CA 0.604 63.750 63.100 0.077 0.000 0.859 127 P CB -0.064 31.656 31.700 0.034 0.000 0.786 128 L N -1.232 120.052 121.223 0.102 0.000 2.017 128 L HA -0.162 4.178 4.340 0.000 0.000 0.208 128 L C 2.431 179.370 176.870 0.115 0.000 1.073 128 L CA 1.775 56.670 54.840 0.092 0.000 0.745 128 L CB -1.673 40.435 42.059 0.081 0.000 0.894 128 L HN -0.106 nan 8.230 nan 0.000 0.432 129 Y N -0.486 119.843 120.300 0.049 0.000 2.151 129 Y HA -0.334 4.216 4.550 0.000 0.000 0.284 129 Y C 2.835 178.767 175.900 0.052 0.000 1.166 129 Y CA 2.334 60.453 58.100 0.031 0.000 1.163 129 Y CB -0.703 37.766 38.460 0.014 0.000 0.974 129 Y HN 0.476 nan 8.280 nan 0.000 0.511 130 H N 0.404 119.415 119.070 -0.098 0.000 2.387 130 H HA -0.145 4.411 4.556 0.001 0.000 0.299 130 H C 1.655 176.883 175.328 -0.167 0.000 1.090 130 H CA 1.860 57.812 56.048 -0.160 0.000 1.332 130 H CB -0.159 29.596 29.762 -0.012 0.000 1.386 130 H HN 0.426 nan 8.280 nan 0.000 0.516 131 N N 0.682 119.443 118.700 0.102 0.000 2.142 131 N HA -0.100 4.640 4.740 0.000 0.000 0.186 131 N C 2.394 177.893 175.510 -0.019 0.000 1.023 131 N CA 0.761 53.849 53.050 0.063 0.000 0.852 131 N CB -0.316 38.199 38.487 0.047 0.000 0.998 131 N HN 0.371 nan 8.380 nan 0.000 0.424 132 L N 0.602 121.777 121.223 -0.080 0.000 2.083 132 L HA -0.080 4.260 4.340 0.000 0.000 0.209 132 L C 2.139 178.932 176.870 -0.129 0.000 1.083 132 L CA 0.631 55.420 54.840 -0.084 0.000 0.752 132 L CB -0.295 41.719 42.059 -0.075 0.000 0.899 132 L HN 0.112 nan 8.230 nan 0.000 0.433 133 I N -0.002 120.378 120.570 -0.316 0.000 2.252 133 I HA -0.212 3.958 4.170 0.000 0.000 0.245 133 I C 2.457 178.515 176.117 -0.099 0.000 1.102 133 I CA 1.614 62.725 61.300 -0.315 0.000 1.385 133 I CB -0.997 36.657 38.000 -0.577 0.000 1.064 133 I HN 0.259 nan 8.210 nan 0.000 0.414 134 T N 1.181 115.677 114.554 -0.097 0.000 2.915 134 T HA -0.057 4.293 4.350 0.000 0.000 0.269 134 T C 2.021 176.732 174.700 0.019 0.000 1.071 134 T CA 0.956 63.046 62.100 -0.018 0.000 1.132 134 T CB -0.045 68.847 68.868 0.040 0.000 0.878 134 T HN 0.216 nan 8.240 nan 0.000 0.479 135 I N 0.127 120.714 120.570 0.029 0.000 2.193 135 I HA -0.064 4.106 4.170 0.000 0.000 0.240 135 I C 2.066 178.213 176.117 0.049 0.000 1.084 135 I CA 1.133 62.455 61.300 0.035 0.000 1.365 135 I CB -0.331 37.691 38.000 0.038 0.000 1.064 135 I HN 0.161 nan 8.210 nan 0.000 0.410 136 F N 2.088 121.987 119.950 -0.085 0.000 2.065 136 F HA -0.355 4.173 4.527 0.000 0.000 0.298 136 F C 2.430 178.168 175.800 -0.105 0.000 1.112 136 F CA 2.138 60.081 58.000 -0.095 0.000 1.212 136 F CB -0.419 38.515 39.000 -0.111 0.000 0.975 136 F HN 0.077 nan 8.300 nan 0.000 0.476 137 N N 0.631 119.431 118.700 0.166 0.000 2.120 137 N HA -0.198 4.542 4.740 0.000 0.000 0.188 137 N C 1.752 177.217 175.510 -0.075 0.000 1.024 137 N CA 1.949 55.020 53.050 0.036 0.000 0.852 137 N CB -0.307 38.213 38.487 0.056 0.000 1.003 137 N HN 0.538 nan 8.380 nan 0.000 0.424 138 E N -0.120 120.052 120.200 -0.046 0.000 2.072 138 E HA -0.116 4.234 4.350 0.000 0.000 0.191 138 E C 1.581 178.133 176.600 -0.080 0.000 0.985 138 E CA 0.798 57.168 56.400 -0.051 0.000 0.801 138 E CB 0.040 29.727 29.700 -0.022 0.000 0.750 138 E HN 0.329 nan 8.360 nan 0.000 0.452 139 E N 0.552 120.686 120.200 -0.109 0.000 2.152 139 E HA -0.090 4.260 4.350 0.000 0.000 0.192 139 E C 2.186 178.687 176.600 -0.165 0.000 0.983 139 E CA 0.514 56.843 56.400 -0.117 0.000 0.818 139 E CB -0.052 29.584 29.700 -0.106 0.000 0.758 139 E HN 0.298 nan 8.360 nan 0.000 0.467 140 L N 0.347 121.408 121.223 -0.271 0.000 2.093 140 L HA -0.090 4.250 4.340 0.000 0.000 0.208 140 L C 2.476 179.307 176.870 -0.066 0.000 1.085 140 L CA 0.687 55.371 54.840 -0.260 0.000 0.755 140 L CB -0.273 41.469 42.059 -0.528 0.000 0.904 140 L HN 0.080 nan 8.230 nan 0.000 0.435 141 I N 0.086 120.592 120.570 -0.107 0.000 2.208 141 I HA -0.313 3.857 4.170 0.000 0.000 0.245 141 I C 2.139 178.247 176.117 -0.015 0.000 1.097 141 I CA 1.146 62.411 61.300 -0.059 0.000 1.363 141 I CB -0.272 37.689 38.000 -0.064 0.000 1.051 141 I HN 0.387 nan 8.210 nan 0.000 0.413 142 N N 0.597 119.274 118.700 -0.039 0.000 2.142 142 N HA -0.162 4.579 4.740 0.000 0.000 0.186 142 N C 1.764 177.245 175.510 -0.049 0.000 1.023 142 N CA 0.982 54.009 53.050 -0.038 0.000 0.852 142 N CB -0.522 37.941 38.487 -0.039 0.000 0.998 142 N HN 0.207 nan 8.380 nan 0.000 0.424 143 L N 1.601 122.784 121.223 -0.066 0.000 2.012 143 L HA -0.169 4.171 4.340 0.000 0.000 0.210 143 L C 1.945 178.701 176.870 -0.189 0.000 1.073 143 L CA 1.899 56.659 54.840 -0.132 0.000 0.748 143 L CB -1.043 40.901 42.059 -0.191 0.000 0.891 143 L HN 0.309 nan 8.230 nan 0.000 0.431 144 H N -0.557 118.444 119.070 -0.114 0.000 2.457 144 H HA -0.050 4.506 4.556 0.000 0.000 0.294 144 H C 2.316 177.593 175.328 -0.084 0.000 1.064 144 H CA 1.312 57.306 56.048 -0.090 0.000 1.330 144 H CB 0.174 29.880 29.762 -0.094 0.000 1.395 144 H HN 0.436 nan 8.280 nan 0.000 0.541 145 R N 0.002 120.500 120.500 -0.003 0.000 2.062 145 R HA -0.050 4.290 4.340 0.000 0.000 0.229 145 R C 2.728 178.959 176.300 -0.115 0.000 1.128 145 R CA 0.861 56.930 56.100 -0.052 0.000 0.960 145 R CB -0.317 29.953 30.300 -0.050 0.000 0.855 145 R HN 0.234 nan 8.270 nan 0.000 0.432 146 G N 0.610 109.337 108.800 -0.121 0.000 2.433 146 G HA2 -0.344 3.616 3.960 0.000 0.000 0.216 146 G HA3 -0.344 3.616 3.960 0.000 0.000 0.216 146 G C 1.367 176.154 174.900 -0.189 0.000 1.186 146 G CA 0.709 45.711 45.100 -0.163 0.000 0.779 146 G HN 0.238 nan 8.290 nan 0.000 0.543 147 Q N 0.482 120.193 119.800 -0.148 0.000 2.096 147 Q HA 0.017 4.357 4.340 0.000 0.000 0.204 147 Q C 2.583 178.515 176.000 -0.113 0.000 0.982 147 Q CA 2.058 57.785 55.803 -0.128 0.000 0.850 147 Q CB -0.890 27.752 28.738 -0.159 0.000 0.901 147 Q HN 0.350 nan 8.270 nan 0.000 0.422 148 G N 0.155 108.894 108.800 -0.102 0.000 2.418 148 G HA2 -0.224 3.737 3.960 0.000 0.000 0.217 148 G HA3 -0.224 3.737 3.960 0.000 0.000 0.217 148 G C 1.340 176.156 174.900 -0.140 0.000 1.158 148 G CA 0.857 45.917 45.100 -0.067 0.000 0.771 148 G HN 0.361 nan 8.290 nan 0.000 0.545 149 L N 0.031 121.060 121.223 -0.323 0.000 2.027 149 L HA -0.053 4.287 4.340 0.000 0.000 0.206 149 L C 2.616 178.995 176.870 -0.820 0.000 1.074 149 L CA 1.456 55.874 54.840 -0.702 0.000 0.745 149 L CB -0.424 41.043 42.059 -0.986 0.000 0.898 149 L HN 0.177 nan 8.230 nan 0.000 0.433 150 D N 0.523 120.603 120.400 -0.533 0.000 2.116 150 D HA -0.220 4.420 4.640 0.000 0.000 0.193 150 D C 2.147 178.445 176.300 -0.003 0.000 0.998 150 D CA 1.499 55.384 54.000 -0.192 0.000 0.836 150 D CB -0.046 40.710 40.800 -0.074 0.000 0.951 150 D HN 0.232 nan 8.370 nan 0.000 0.449 151 I N -0.647 119.914 120.570 -0.016 0.000 2.226 151 I HA -0.272 3.898 4.170 0.000 0.000 0.245 151 I C 2.117 178.306 176.117 0.121 0.000 1.100 151 I CA 0.942 62.271 61.300 0.047 0.000 1.374 151 I CB -0.315 37.708 38.000 0.039 0.000 1.057 151 I HN 0.118 nan 8.210 nan 0.000 0.413 152 Y N 0.782 121.117 120.300 0.058 0.000 2.145 152 Y HA -0.284 4.266 4.550 0.001 0.000 0.286 152 Y C 2.308 178.441 175.900 0.388 0.000 1.145 152 Y CA 1.656 59.911 58.100 0.258 0.000 1.148 152 Y CB -0.196 38.323 38.460 0.098 0.000 0.981 152 Y HN 0.098 nan 8.280 nan 0.000 0.507 153 W N 0.833 122.340 121.300 0.345 0.000 2.317 153 W HA -0.239 4.421 4.660 0.000 0.000 0.318 153 W C 2.730 179.305 176.519 0.094 0.000 1.227 153 W CA 1.776 59.263 57.345 0.236 0.000 1.269 153 W CB -1.384 28.185 29.460 0.180 0.000 1.155 153 W HN 0.151 nan 8.180 nan 0.000 0.484 154 R N 0.579 121.264 120.500 0.309 0.000 2.070 154 R HA -0.163 4.177 4.340 0.000 0.000 0.233 154 R C 1.519 177.795 176.300 -0.039 0.000 1.137 154 R CA 2.194 58.364 56.100 0.118 0.000 0.945 154 R CB -0.590 29.766 30.300 0.093 0.000 0.845 154 R HN -0.040 nan 8.270 nan 0.000 0.430 155 D N -0.722 119.584 120.400 -0.156 0.000 2.317 155 D HA -0.078 4.562 4.640 0.000 0.000 0.211 155 D C 0.617 176.395 176.300 -0.870 0.000 0.966 155 D CA 0.879 54.595 54.000 -0.474 0.000 0.876 155 D CB 0.115 40.574 40.800 -0.568 0.000 0.927 155 D HN 0.254 nan 8.370 nan 0.000 0.519 156 F N -0.038 119.772 119.950 -0.234 0.000 2.654 156 F HA 0.230 4.757 4.527 0.000 0.000 0.303 156 F C 0.526 176.282 175.800 -0.074 0.000 1.099 156 F CA -0.803 57.053 58.000 -0.239 0.000 1.270 156 F CB 0.081 38.731 39.000 -0.582 0.000 1.024 156 F HN -0.192 nan 8.300 nan 0.000 0.548 157 L N 4.370 125.607 121.223 0.023 0.000 2.525 157 L HA 0.095 4.435 4.340 0.000 0.000 0.278 157 L C -1.387 175.498 176.870 0.024 0.000 1.218 157 L CA -0.670 54.197 54.840 0.044 0.000 0.878 157 L CB 0.258 42.322 42.059 0.008 0.000 1.127 157 L HN -0.103 nan 8.230 nan 0.000 0.492 158 P HA 0.036 nan 4.420 nan 0.000 0.243 158 P C 0.493 177.845 177.300 0.087 0.000 1.672 158 P CA -0.055 63.076 63.100 0.051 0.000 1.000 158 P CB 0.308 32.034 31.700 0.043 0.000 1.562 159 E N 0.713 120.995 120.200 0.137 0.000 2.058 159 E HA -0.100 4.251 4.350 0.000 0.000 0.194 159 E C 0.233 176.927 176.600 0.158 0.000 0.997 159 E CA 0.968 57.472 56.400 0.173 0.000 0.801 159 E CB 0.029 29.892 29.700 0.271 0.000 0.746 159 E HN 0.326 nan 8.360 nan 0.000 0.450 160 I N 1.697 122.372 120.570 0.175 0.000 2.465 160 I HA 0.239 4.410 4.170 0.000 0.000 0.291 160 I C -0.625 175.452 176.117 -0.068 0.000 1.014 160 I CA -0.805 60.543 61.300 0.080 0.000 1.093 160 I CB 2.078 40.181 38.000 0.172 0.000 1.267 160 I HN 0.009 nan 8.210 nan 0.000 0.431 161 I N 7.738 128.239 120.570 -0.115 0.000 2.359 161 I HA 0.301 4.471 4.170 0.000 0.000 0.284 161 I C -2.048 173.894 176.117 -0.291 0.000 1.018 161 I CA -1.975 59.224 61.300 -0.169 0.000 1.173 161 I CB 0.863 38.828 38.000 -0.057 0.000 1.326 161 I HN 0.248 nan 8.210 nan 0.000 0.462 162 P HA 0.155 nan 4.420 nan 0.000 0.271 162 P C 0.107 177.205 177.300 -0.337 0.000 1.218 162 P CA 0.022 62.744 63.100 -0.631 0.000 0.780 162 P CB 0.791 31.690 31.700 -1.335 0.000 0.901 163 T N -1.379 113.045 114.554 -0.217 0.000 2.810 163 T HA 0.093 4.443 4.350 0.000 0.000 0.277 163 T C 1.326 175.975 174.700 -0.085 0.000 0.973 163 T CA -0.390 61.631 62.100 -0.132 0.000 0.949 163 T CB 0.647 69.476 68.868 -0.065 0.000 1.075 163 T HN 0.475 nan 8.240 nan 0.000 0.537 164 Q N -0.273 119.483 119.800 -0.074 0.000 2.124 164 Q HA -0.181 4.160 4.340 0.000 0.000 0.202 164 Q C 2.186 178.283 176.000 0.161 0.000 0.977 164 Q CA 1.726 57.515 55.803 -0.023 0.000 0.850 164 Q CB -0.111 28.616 28.738 -0.020 0.000 0.901 164 Q HN 0.894 nan 8.270 nan 0.000 0.429 165 E N -0.118 120.159 120.200 0.128 0.000 2.047 165 E HA -0.200 4.150 4.350 0.000 0.000 0.191 165 E C 2.007 178.714 176.600 0.178 0.000 0.987 165 E CA 1.149 57.643 56.400 0.157 0.000 0.799 165 E CB -0.050 29.716 29.700 0.110 0.000 0.752 165 E HN 0.417 nan 8.360 nan 0.000 0.449 166 M N -0.285 119.404 119.600 0.150 0.000 2.117 166 M HA -0.180 4.300 4.480 0.000 0.000 0.262 166 M C 2.234 178.773 176.300 0.398 0.000 1.065 166 M CA 1.458 56.893 55.300 0.226 0.000 1.114 166 M CB -0.369 32.290 32.600 0.098 0.000 1.361 166 M HN 0.259 nan 8.290 nan 0.000 0.408 167 Y N 1.076 121.498 120.300 0.204 0.000 2.181 167 Y HA -0.191 4.359 4.550 0.000 0.000 0.288 167 Y C 1.836 177.911 175.900 0.292 0.000 1.146 167 Y CA 1.585 59.870 58.100 0.308 0.000 1.164 167 Y CB -0.178 38.368 38.460 0.143 0.000 0.982 167 Y HN 0.080 nan 8.280 nan 0.000 0.515 168 L N 0.123 121.523 121.223 0.294 0.000 2.056 168 L HA -0.218 4.122 4.340 0.000 0.000 0.207 168 L C 2.120 179.037 176.870 0.079 0.000 1.078 168 L CA 1.167 56.127 54.840 0.200 0.000 0.749 168 L CB -0.610 41.632 42.059 0.304 0.000 0.901 168 L HN 0.271 nan 8.230 nan 0.000 0.433 169 N N -0.144 118.627 118.700 0.118 0.000 2.188 169 N HA -0.196 4.544 4.740 0.000 0.000 0.184 169 N C 1.840 177.363 175.510 0.022 0.000 1.018 169 N CA 1.190 54.287 53.050 0.078 0.000 0.858 169 N CB -0.250 38.301 38.487 0.106 0.000 0.989 169 N HN 0.268 nan 8.380 nan 0.000 0.426 170 M N 1.011 120.624 119.600 0.022 0.000 2.117 170 M HA -0.061 4.419 4.480 0.000 0.000 0.262 170 M C 1.571 177.783 176.300 -0.145 0.000 1.065 170 M CA 1.184 56.424 55.300 -0.100 0.000 1.114 170 M CB -0.440 32.075 32.600 -0.142 0.000 1.361 170 M HN -0.136 nan 8.290 nan 0.000 0.408 171 V N 0.709 120.502 119.914 -0.201 0.000 2.427 171 V HA -0.267 3.853 4.120 0.000 0.000 0.248 171 V C 2.702 178.758 176.094 -0.063 0.000 1.051 171 V CA 1.220 63.420 62.300 -0.167 0.000 1.048 171 V CB -0.667 31.017 31.823 -0.231 0.000 0.666 171 V HN 0.442 nan 8.190 nan 0.000 0.456 172 M N -0.159 119.417 119.600 -0.039 0.000 2.149 172 M HA -0.146 4.334 4.480 0.000 0.000 0.261 172 M C 2.053 178.342 176.300 -0.018 0.000 1.064 172 M CA 1.641 56.931 55.300 -0.016 0.000 1.102 172 M CB -1.290 31.312 32.600 0.003 0.000 1.369 172 M HN 0.448 nan 8.290 nan 0.000 0.408 173 N N -0.075 118.604 118.700 -0.035 0.000 2.124 173 N HA -0.127 4.613 4.740 0.000 0.000 0.188 173 N C 1.714 177.196 175.510 -0.046 0.000 1.045 173 N CA 1.032 54.056 53.050 -0.042 0.000 0.846 173 N CB -0.283 38.168 38.487 -0.061 0.000 1.020 173 N HN 0.349 nan 8.380 nan 0.000 0.432 174 K N 0.434 120.795 120.400 -0.064 0.000 2.020 174 K HA -0.117 4.204 4.320 0.000 0.000 0.212 174 K C 1.617 178.215 176.600 -0.003 0.000 1.050 174 K CA 1.906 58.158 56.287 -0.058 0.000 0.929 174 K CB -0.018 32.441 32.500 -0.069 0.000 0.714 174 K HN 0.107 nan 8.250 nan 0.000 0.443 175 T N -0.990 113.591 114.554 0.046 0.000 3.021 175 T HA 0.067 4.417 4.350 0.000 0.000 0.245 175 T C 1.725 176.559 174.700 0.223 0.000 1.028 175 T CA 0.616 62.806 62.100 0.150 0.000 1.139 175 T CB -0.094 68.898 68.868 0.206 0.000 0.884 175 T HN 0.471 nan 8.240 nan 0.000 0.457 176 G N 1.347 110.213 108.800 0.110 0.000 2.485 176 G HA2 -0.122 3.839 3.960 0.000 0.000 0.221 176 G HA3 -0.122 3.839 3.960 0.000 0.000 0.221 176 G C 1.646 176.618 174.900 0.121 0.000 1.115 176 G CA 1.116 46.276 45.100 0.099 0.000 0.751 176 G HN 0.549 nan 8.290 nan 0.000 0.567 177 G N 1.075 109.909 108.800 0.057 0.000 2.553 177 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 177 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 177 G C 1.713 176.608 174.900 -0.009 0.000 1.195 177 G CA 0.908 46.010 45.100 0.002 0.000 0.779 177 G HN 0.419 nan 8.290 nan 0.000 0.577 178 L N -0.918 120.290 121.223 -0.025 0.000 2.217 178 L HA 0.110 4.451 4.340 0.000 0.000 0.211 178 L C 2.741 179.532 176.870 -0.132 0.000 1.107 178 L CA 0.332 55.108 54.840 -0.107 0.000 0.783 178 L CB -0.349 41.615 42.059 -0.158 0.000 0.919 178 L HN 0.147 nan 8.230 nan 0.000 0.442 179 F N 0.366 120.266 119.950 -0.083 0.000 2.084 179 F HA -0.159 4.368 4.527 0.000 0.000 0.296 179 F C 2.798 178.573 175.800 -0.042 0.000 1.111 179 F CA 1.378 59.332 58.000 -0.077 0.000 1.224 179 F CB -0.325 38.621 39.000 -0.090 0.000 0.991 179 F HN -0.108 nan 8.300 nan 0.000 0.471 180 R N 0.025 120.623 120.500 0.164 0.000 2.096 180 R HA -0.162 4.178 4.340 0.000 0.000 0.235 180 R C 2.232 178.559 176.300 0.045 0.000 1.127 180 R CA 1.255 57.408 56.100 0.088 0.000 0.968 180 R CB -0.781 29.553 30.300 0.057 0.000 0.861 180 R HN 0.337 nan 8.270 nan 0.000 0.440 181 L N 0.434 121.663 121.223 0.010 0.000 1.970 181 L HA -0.214 4.126 4.340 0.000 0.000 0.212 181 L C 2.081 178.954 176.870 0.005 0.000 1.071 181 L CA 1.809 56.641 54.840 -0.014 0.000 0.751 181 L CB -0.517 41.502 42.059 -0.067 0.000 0.889 181 L HN 0.141 nan 8.230 nan 0.000 0.432 182 T N 0.207 114.754 114.554 -0.012 0.000 2.624 182 T HA -0.300 4.051 4.350 0.000 0.000 0.268 182 T C 1.723 176.439 174.700 0.026 0.000 1.041 182 T CA 2.143 64.240 62.100 -0.005 0.000 1.159 182 T CB -0.500 68.341 68.868 -0.044 0.000 0.863 182 T HN 0.324 nan 8.240 nan 0.000 0.434 183 L N 0.765 122.017 121.223 0.049 0.000 2.056 183 L HA -0.022 4.319 4.340 0.000 0.000 0.207 183 L C 2.556 179.457 176.870 0.052 0.000 1.078 183 L CA 1.649 56.529 54.840 0.066 0.000 0.749 183 L CB -0.279 41.843 42.059 0.104 0.000 0.901 183 L HN 0.089 nan 8.230 nan 0.000 0.433 184 R N -0.750 119.778 120.500 0.047 0.000 2.092 184 R HA -0.099 4.242 4.340 0.000 0.000 0.231 184 R C 2.255 178.576 176.300 0.035 0.000 1.119 184 R CA 1.535 57.658 56.100 0.039 0.000 0.970 184 R CB -0.527 29.793 30.300 0.033 0.000 0.864 184 R HN 0.381 nan 8.270 nan 0.000 0.440 185 L N 0.285 121.530 121.223 0.036 0.000 2.012 185 L HA -0.226 4.114 4.340 0.000 0.000 0.210 185 L C 2.586 179.476 176.870 0.033 0.000 1.073 185 L CA 1.574 56.436 54.840 0.038 0.000 0.748 185 L CB -0.403 41.683 42.059 0.045 0.000 0.891 185 L HN 0.250 nan 8.230 nan 0.000 0.431 186 M N -0.661 118.958 119.600 0.032 0.000 2.065 186 M HA -0.242 4.238 4.480 0.000 0.000 0.259 186 M C 2.179 178.495 176.300 0.027 0.000 1.069 186 M CA 1.792 57.109 55.300 0.029 0.000 1.110 186 M CB -0.488 32.130 32.600 0.030 0.000 1.328 186 M HN 0.186 nan 8.290 nan 0.000 0.405 187 E N 0.176 120.393 120.200 0.029 0.000 2.130 187 E HA -0.212 4.138 4.350 0.000 0.000 0.196 187 E C 1.967 178.581 176.600 0.022 0.000 0.998 187 E CA 1.361 57.776 56.400 0.025 0.000 0.806 187 E CB -0.172 29.544 29.700 0.028 0.000 0.738 187 E HN 0.537 nan 8.360 nan 0.000 0.459 188 A N 0.550 123.385 122.820 0.025 0.000 2.014 188 A HA -0.048 4.272 4.320 0.000 0.000 0.218 188 A C 2.009 179.607 177.584 0.025 0.000 1.163 188 A CA 0.654 52.706 52.037 0.024 0.000 0.652 188 A CB -0.154 18.861 19.000 0.026 0.000 0.808 188 A HN 0.130 nan 8.150 nan 0.000 0.449 189 L N -0.487 120.751 121.223 0.025 0.000 2.529 189 L HA 0.079 4.420 4.340 0.000 0.000 0.223 189 L C 1.270 178.152 176.870 0.020 0.000 1.113 189 L CA 0.014 54.869 54.840 0.025 0.000 0.861 189 L CB -0.029 42.046 42.059 0.026 0.000 1.012 189 L HN 0.339 nan 8.230 nan 0.000 0.461 190 S N 1.436 117.146 115.700 0.017 0.000 2.533 190 S HA 0.216 4.686 4.470 0.000 0.000 0.282 190 S C -1.741 172.866 174.600 0.011 0.000 1.304 190 S CA -1.178 57.029 58.200 0.013 0.000 1.063 190 S CB 0.344 63.550 63.200 0.011 0.000 0.881 190 S HN 0.101 nan 8.310 nan 0.000 0.493 199 L N 4.189 125.441 121.223 0.048 0.000 2.685 199 L HA 0.211 4.552 4.340 0.000 0.000 0.233 199 L C 1.580 178.553 176.870 0.171 0.000 1.173 199 L CA 0.013 54.910 54.840 0.096 0.000 0.961 199 L CB -0.085 42.021 42.059 0.078 0.000 1.217 199 L HN 0.570 nan 8.230 nan 0.000 0.478 200 V N 0.947 120.927 119.914 0.110 0.000 2.261 200 V HA -0.158 3.962 4.120 0.000 0.000 0.246 200 V C -0.070 176.080 176.094 0.092 0.000 1.047 200 V CA 1.956 64.313 62.300 0.095 0.000 1.015 200 V CB -1.202 30.658 31.823 0.061 0.000 0.642 200 V HN 0.361 nan 8.190 nan 0.000 0.446 201 P HA -0.223 nan 4.420 nan 0.000 0.215 201 P C 1.775 179.129 177.300 0.089 0.000 1.157 201 P CA 1.721 64.864 63.100 0.072 0.000 0.874 201 P CB -0.174 31.571 31.700 0.074 0.000 0.790 202 F N -0.262 119.679 119.950 -0.014 0.000 2.134 202 F HA -0.182 4.345 4.527 0.001 0.000 0.299 202 F C 1.931 177.709 175.800 -0.037 0.000 1.097 202 F CA 1.280 59.267 58.000 -0.022 0.000 1.264 202 F CB -0.795 38.199 39.000 -0.010 0.000 1.001 202 F HN -0.230 nan 8.300 nan 0.000 0.479 203 I N 0.971 121.548 120.570 0.010 0.000 2.546 203 I HA -0.217 3.953 4.170 0.000 0.000 0.255 203 I C 1.913 177.885 176.117 -0.242 0.000 1.163 203 I CA 1.304 62.525 61.300 -0.132 0.000 1.457 203 I CB -1.021 37.054 38.000 0.124 0.000 1.092 203 I HN 0.225 nan 8.210 nan 0.000 0.434 204 N N -0.451 118.166 118.700 -0.139 0.000 2.135 204 N HA -0.178 4.562 4.740 0.000 0.000 0.186 204 N C 1.764 177.145 175.510 -0.215 0.000 1.027 204 N CA 0.933 53.900 53.050 -0.140 0.000 0.849 204 N CB -0.101 38.355 38.487 -0.051 0.000 1.002 204 N HN 0.200 nan 8.380 nan 0.000 0.425 205 L N 0.992 122.085 121.223 -0.216 0.000 2.083 205 L HA -0.048 4.292 4.340 0.000 0.000 0.209 205 L C 1.881 178.556 176.870 -0.324 0.000 1.083 205 L CA 1.223 55.932 54.840 -0.218 0.000 0.752 205 L CB -0.529 41.423 42.059 -0.178 0.000 0.899 205 L HN 0.177 nan 8.230 nan 0.000 0.433 206 L N -0.423 120.493 121.223 -0.512 0.000 2.083 206 L HA 0.001 4.342 4.340 0.000 0.000 0.209 206 L C 2.297 178.797 176.870 -0.616 0.000 1.083 206 L CA 1.955 56.463 54.840 -0.554 0.000 0.752 206 L CB -1.235 40.415 42.059 -0.682 0.000 0.899 206 L HN 0.308 nan 8.230 nan 0.000 0.433 207 G N -0.534 107.739 108.800 -0.879 0.000 2.402 207 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 207 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 207 G C 1.616 176.360 174.900 -0.260 0.000 1.162 207 G CA 1.021 45.569 45.100 -0.920 0.000 0.777 207 G HN 0.446 nan 8.290 nan 0.000 0.539 208 I N 0.596 121.051 120.570 -0.191 0.000 2.179 208 I HA -0.134 4.036 4.170 0.000 0.000 0.242 208 I C 2.616 178.710 176.117 -0.040 0.000 1.088 208 I CA 0.866 62.135 61.300 -0.052 0.000 1.357 208 I CB -0.156 37.833 38.000 -0.017 0.000 1.051 208 I HN 0.130 nan 8.210 nan 0.000 0.409 209 I N -0.488 120.026 120.570 -0.094 0.000 2.315 209 I HA -0.320 3.851 4.170 0.000 0.000 0.248 209 I C 2.586 178.670 176.117 -0.055 0.000 1.117 209 I CA 1.431 62.677 61.300 -0.090 0.000 1.404 209 I CB -0.407 37.524 38.000 -0.116 0.000 1.071 209 I HN 0.246 nan 8.210 nan 0.000 0.419 210 Y N 1.699 121.917 120.300 -0.137 0.000 2.145 210 Y HA -0.350 4.200 4.550 0.000 0.000 0.286 210 Y C 2.705 178.618 175.900 0.020 0.000 1.145 210 Y CA 2.040 60.114 58.100 -0.043 0.000 1.148 210 Y CB -0.184 38.267 38.460 -0.016 0.000 0.981 210 Y HN 0.094 nan 8.280 nan 0.000 0.507 211 Q N 0.590 120.480 119.800 0.151 0.000 2.119 211 Q HA -0.104 4.236 4.340 0.000 0.000 0.201 211 Q C 2.014 178.053 176.000 0.065 0.000 0.972 211 Q CA 2.116 58.000 55.803 0.135 0.000 0.847 211 Q CB -0.443 28.418 28.738 0.205 0.000 0.903 211 Q HN 0.695 nan 8.270 nan 0.000 0.433 212 I N -0.311 120.263 120.570 0.005 0.000 2.439 212 I HA -0.195 3.975 4.170 0.000 0.000 0.251 212 I C 2.492 178.559 176.117 -0.082 0.000 1.139 212 I CA 0.964 62.210 61.300 -0.090 0.000 1.438 212 I CB -0.258 37.505 38.000 -0.396 0.000 1.085 212 I HN 0.194 nan 8.210 nan 0.000 0.427 213 R N 1.008 121.437 120.500 -0.119 0.000 2.092 213 R HA -0.217 4.123 4.340 0.000 0.000 0.231 213 R C 2.013 178.280 176.300 -0.055 0.000 1.119 213 R CA 1.945 57.997 56.100 -0.079 0.000 0.970 213 R CB -0.186 30.036 30.300 -0.130 0.000 0.864 213 R HN 0.266 nan 8.270 nan 0.000 0.440 214 D N 0.528 120.822 120.400 -0.176 0.000 2.117 214 D HA -0.174 4.466 4.640 0.000 0.000 0.197 214 D C 1.155 177.455 176.300 -0.000 0.000 0.987 214 D CA 1.600 55.511 54.000 -0.149 0.000 0.829 214 D CB -0.196 40.461 40.800 -0.238 0.000 0.961 214 D HN 0.179 nan 8.370 nan 0.000 0.460 215 D N -0.978 119.460 120.400 0.062 0.000 2.097 215 D HA -0.182 4.458 4.640 0.000 0.000 0.195 215 D C 1.790 178.156 176.300 0.110 0.000 0.989 215 D CA 0.939 55.006 54.000 0.111 0.000 0.827 215 D CB -0.666 40.239 40.800 0.175 0.000 0.966 215 D HN 0.357 nan 8.370 nan 0.000 0.456 216 Y N 1.392 121.682 120.300 -0.016 0.000 2.089 216 Y HA -0.129 4.422 4.550 0.001 0.000 0.282 216 Y C 2.188 178.071 175.900 -0.027 0.000 1.139 216 Y CA 1.422 59.508 58.100 -0.023 0.000 1.123 216 Y CB -0.490 37.942 38.460 -0.046 0.000 0.980 216 Y HN -0.103 nan 8.280 nan 0.000 0.493 217 L N 0.820 122.036 121.223 -0.013 0.000 2.187 217 L HA -0.263 4.077 4.340 0.000 0.000 0.213 217 L C 2.422 179.226 176.870 -0.109 0.000 1.100 217 L CA 1.456 56.225 54.840 -0.118 0.000 0.765 217 L CB -0.808 41.246 42.059 -0.008 0.000 0.904 217 L HN 0.451 nan 8.230 nan 0.000 0.437 218 N N 0.863 119.529 118.700 -0.056 0.000 2.223 218 N HA -0.163 4.577 4.740 0.000 0.000 0.185 218 N C 1.752 177.236 175.510 -0.043 0.000 1.016 218 N CA 1.321 54.355 53.050 -0.026 0.000 0.863 218 N CB 0.184 38.673 38.487 0.002 0.000 0.983 218 N HN 0.382 nan 8.380 nan 0.000 0.429 219 L N -0.162 121.001 121.223 -0.102 0.000 2.316 219 L HA 0.086 4.426 4.340 0.000 0.000 0.207 219 L C 2.348 179.144 176.870 -0.124 0.000 1.070 219 L CA 0.311 55.094 54.840 -0.094 0.000 0.820 219 L CB -0.223 41.764 42.059 -0.120 0.000 0.992 219 L HN -0.048 nan 8.230 nan 0.000 0.466 220 K N 0.599 120.813 120.400 -0.310 0.000 2.148 220 K HA -0.139 4.182 4.320 0.000 0.000 0.204 220 K C 1.583 178.074 176.600 -0.182 0.000 1.050 220 K CA 1.239 57.313 56.287 -0.355 0.000 0.942 220 K CB 0.003 32.065 32.500 -0.730 0.000 0.724 220 K HN 0.135 nan 8.250 nan 0.000 0.446 221 D N -0.497 119.825 120.400 -0.129 0.000 2.097 221 D HA -0.142 4.498 4.640 0.000 0.000 0.197 221 D C 1.612 177.872 176.300 -0.066 0.000 0.984 221 D CA 0.890 54.836 54.000 -0.091 0.000 0.826 221 D CB -0.261 40.494 40.800 -0.076 0.000 0.973 221 D HN 0.159 nan 8.370 nan 0.000 0.460 222 F N 1.620 121.478 119.950 -0.154 0.000 2.102 222 F HA -0.202 4.325 4.527 0.000 0.000 0.298 222 F C 2.518 178.250 175.800 -0.113 0.000 1.105 222 F CA 1.682 59.601 58.000 -0.134 0.000 1.239 222 F CB -0.193 38.749 39.000 -0.096 0.000 0.991 222 F HN -0.102 nan 8.300 nan 0.000 0.474 223 Q N -0.088 119.758 119.800 0.076 0.000 2.096 223 Q HA -0.266 4.074 4.340 0.000 0.000 0.204 223 Q C 2.193 178.130 176.000 -0.106 0.000 0.982 223 Q CA 2.254 58.049 55.803 -0.014 0.000 0.850 223 Q CB -0.197 28.520 28.738 -0.036 0.000 0.901 223 Q HN 0.508 nan 8.270 nan 0.000 0.422 224 M N -0.719 118.811 119.600 -0.117 0.000 2.156 224 M HA -0.021 4.459 4.480 0.000 0.000 0.264 224 M C 1.103 177.311 176.300 -0.154 0.000 1.067 224 M CA 0.786 56.017 55.300 -0.115 0.000 1.131 224 M CB 0.426 32.967 32.600 -0.098 0.000 1.368 224 M HN 0.060 nan 8.290 nan 0.000 0.416 230 F N 0.617 120.749 119.950 0.304 0.000 2.817 230 F HA 0.508 5.036 4.527 0.001 0.000 0.333 230 F C 1.639 177.368 175.800 -0.119 0.000 1.085 230 F CA 0.551 58.732 58.000 0.302 0.000 1.170 230 F CB 1.133 40.201 39.000 0.113 0.000 1.066 230 F HN 1.137 nan 8.300 nan 0.000 0.564 231 A N 1.465 124.285 122.820 -0.000 0.000 2.560 231 A HA -0.336 3.984 4.320 0.000 0.000 0.299 231 A C 1.292 178.785 177.584 -0.151 0.000 1.484 231 A CA 1.035 52.938 52.037 -0.223 0.000 0.749 231 A CB -2.186 16.413 19.000 -0.669 0.000 1.072 231 A HN 0.497 nan 8.150 nan 0.000 0.426 232 E N 0.217 120.421 120.200 0.008 0.000 2.338 232 E HA -0.102 4.248 4.350 0.000 0.000 0.197 232 E C 1.213 177.804 176.600 -0.014 0.000 1.007 232 E CA 1.444 57.851 56.400 0.012 0.000 0.849 232 E CB -0.028 29.712 29.700 0.066 0.000 0.774 232 E HN 0.676 nan 8.360 nan 0.000 0.506 233 D N -0.407 119.983 120.400 -0.017 0.000 2.219 233 D HA -0.093 4.547 4.640 0.000 0.000 0.205 233 D C 1.701 177.981 176.300 -0.033 0.000 0.970 233 D CA 0.688 54.683 54.000 -0.007 0.000 0.851 233 D CB 0.003 40.808 40.800 0.009 0.000 0.943 233 D HN 0.337 nan 8.370 nan 0.000 0.488 234 I N 0.588 121.111 120.570 -0.077 0.000 2.286 234 I HA -0.206 3.964 4.170 0.000 0.000 0.245 234 I C 2.218 178.293 176.117 -0.070 0.000 1.104 234 I CA 0.952 62.200 61.300 -0.087 0.000 1.397 234 I CB -0.210 37.707 38.000 -0.138 0.000 1.072 234 I HN -0.067 nan 8.210 nan 0.000 0.417 235 T N 0.032 114.541 114.554 -0.074 0.000 2.759 235 T HA -0.221 4.129 4.350 0.000 0.000 0.269 235 T C 1.738 176.415 174.700 -0.039 0.000 1.042 235 T CA 1.489 63.555 62.100 -0.056 0.000 1.140 235 T CB -0.260 68.577 68.868 -0.052 0.000 0.864 235 T HN 0.392 nan 8.240 nan 0.000 0.455 236 E N -0.044 120.139 120.200 -0.028 0.000 2.152 236 E HA 0.124 4.475 4.350 0.000 0.000 0.192 236 E C 1.649 178.238 176.600 -0.018 0.000 0.983 236 E CA 0.531 56.921 56.400 -0.016 0.000 0.818 236 E CB -0.081 29.621 29.700 0.002 0.000 0.758 236 E HN 0.549 nan 8.360 nan 0.000 0.467 237 G N 2.018 110.807 108.800 -0.018 0.000 2.141 237 G HA2 -0.323 3.638 3.960 0.000 0.000 0.231 237 G HA3 -0.323 3.638 3.960 0.000 0.000 0.231 237 G C 0.110 175.019 174.900 0.015 0.000 0.984 237 G CA 0.383 45.474 45.100 -0.016 0.000 0.660 237 G HN 0.329 nan 8.290 nan 0.000 0.525 238 K N 0.276 120.698 120.400 0.038 0.000 2.355 238 K HA 0.449 4.769 4.320 0.000 0.000 0.270 238 K C 0.412 177.073 176.600 0.103 0.000 1.003 238 K CA -0.633 55.708 56.287 0.090 0.000 0.957 238 K CB 0.691 33.257 32.500 0.110 0.000 0.939 238 K HN -0.008 nan 8.250 nan 0.000 0.482 239 L N 4.283 125.612 121.223 0.176 0.000 2.391 239 L HA 0.042 4.382 4.340 0.000 0.000 0.249 239 L C 0.372 177.370 176.870 0.214 0.000 1.308 239 L CA 0.397 55.331 54.840 0.157 0.000 1.209 239 L CB -1.223 40.961 42.059 0.209 0.000 1.401 239 L HN 0.885 nan 8.230 nan 0.000 0.416 240 S N -0.407 115.370 115.700 0.128 0.000 2.596 240 S HA 0.064 4.534 4.470 0.000 0.000 0.260 240 S C 1.250 175.793 174.600 -0.096 0.000 1.336 240 S CA -0.360 57.922 58.200 0.138 0.000 0.993 240 S CB 0.625 63.882 63.200 0.096 0.000 0.923 240 S HN 0.383 nan 8.310 nan 0.000 0.567 241 F N 2.282 121.998 119.950 -0.390 0.000 2.126 241 F HA 0.083 4.610 4.527 0.001 0.000 0.299 241 F C -1.114 174.499 175.800 -0.312 0.000 1.096 241 F CA 1.238 58.815 58.000 -0.705 0.000 1.255 241 F CB -1.360 37.295 39.000 -0.576 0.000 0.997 241 F HN 0.472 nan 8.300 nan 0.000 0.479 242 P HA -0.160 nan 4.420 nan 0.000 0.217 242 P C 2.032 179.268 177.300 -0.105 0.000 1.151 242 P CA 1.297 64.380 63.100 -0.028 0.000 0.828 242 P CB -0.015 31.717 31.700 0.053 0.000 0.788 243 I N -1.062 119.440 120.570 -0.112 0.000 2.252 243 I HA -0.144 4.027 4.170 0.000 0.000 0.245 243 I C 2.175 178.190 176.117 -0.170 0.000 1.102 243 I CA 1.437 62.668 61.300 -0.114 0.000 1.385 243 I CB -1.170 36.783 38.000 -0.078 0.000 1.064 243 I HN -0.133 nan 8.210 nan 0.000 0.414 244 V N 0.525 120.289 119.914 -0.250 0.000 2.295 244 V HA -0.321 3.799 4.120 0.000 0.000 0.246 244 V C 2.559 178.456 176.094 -0.328 0.000 1.049 244 V CA 2.225 64.343 62.300 -0.303 0.000 1.024 244 V CB -0.986 30.590 31.823 -0.412 0.000 0.648 244 V HN 0.480 nan 8.190 nan 0.000 0.447 245 H N 0.626 119.399 119.070 -0.496 0.000 2.290 245 H HA -0.145 4.411 4.556 0.000 0.000 0.298 245 H C 2.159 177.320 175.328 -0.279 0.000 1.087 245 H CA 2.197 57.958 56.048 -0.479 0.000 1.291 245 H CB -0.255 29.148 29.762 -0.598 0.000 1.369 245 H HN 0.345 nan 8.280 nan 0.000 0.492 246 A N 0.755 123.515 122.820 -0.100 0.000 1.908 246 A HA -0.125 4.196 4.320 0.000 0.000 0.218 246 A C 2.577 180.132 177.584 -0.048 0.000 1.181 246 A CA 1.598 53.602 52.037 -0.054 0.000 0.627 246 A CB -0.912 18.065 19.000 -0.039 0.000 0.818 246 A HN 0.511 nan 8.150 nan 0.000 0.445 247 L N -0.320 120.836 121.223 -0.112 0.000 2.046 247 L HA -0.197 4.143 4.340 0.000 0.000 0.208 247 L C 2.373 179.256 176.870 0.022 0.000 1.077 247 L CA 1.347 56.129 54.840 -0.097 0.000 0.747 247 L CB -0.553 41.395 42.059 -0.186 0.000 0.896 247 L HN 0.469 nan 8.230 nan 0.000 0.432 248 N N -0.400 118.240 118.700 -0.100 0.000 2.171 248 N HA -0.180 4.560 4.740 0.000 0.000 0.184 248 N C 1.834 177.278 175.510 -0.111 0.000 1.021 248 N CA 1.152 54.133 53.050 -0.114 0.000 0.854 248 N CB -0.255 38.116 38.487 -0.192 0.000 0.994 248 N HN 0.181 nan 8.380 nan 0.000 0.426 249 F N 2.682 122.419 119.950 -0.356 0.000 2.065 249 F HA -0.261 4.266 4.527 0.000 0.000 0.298 249 F C 2.737 178.452 175.800 -0.142 0.000 1.112 249 F CA 2.180 59.993 58.000 -0.311 0.000 1.212 249 F CB -0.754 38.007 39.000 -0.400 0.000 0.975 249 F HN 0.070 nan 8.300 nan 0.000 0.476 250 T N -1.765 112.878 114.554 0.147 0.000 2.788 250 T HA -0.232 4.118 4.350 0.000 0.000 0.268 250 T C 1.943 176.618 174.700 -0.041 0.000 1.044 250 T CA 1.505 63.659 62.100 0.090 0.000 1.139 250 T CB -0.473 68.520 68.868 0.208 0.000 0.867 250 T HN 0.174 nan 8.240 nan 0.000 0.454 251 K N 1.448 121.824 120.400 -0.041 0.000 2.002 251 K HA -0.041 4.279 4.320 0.000 0.000 0.209 251 K C 2.427 178.914 176.600 -0.188 0.000 1.048 251 K CA 2.106 58.273 56.287 -0.199 0.000 0.930 251 K CB -1.245 31.157 32.500 -0.163 0.000 0.714 251 K HN 0.385 nan 8.250 nan 0.000 0.438 252 T N 1.136 115.574 114.554 -0.193 0.000 2.746 252 T HA -0.059 4.292 4.350 0.000 0.000 0.267 252 T C 1.196 175.739 174.700 -0.260 0.000 1.039 252 T CA 1.321 63.289 62.100 -0.219 0.000 1.142 252 T CB -0.081 68.642 68.868 -0.242 0.000 0.866 252 T HN 0.117 nan 8.240 nan 0.000 0.444 253 K N 0.552 120.735 120.400 -0.362 0.000 2.476 253 K HA 0.264 4.585 4.320 0.000 0.000 0.196 253 K C 1.371 177.848 176.600 -0.205 0.000 1.025 253 K CA 0.275 56.352 56.287 -0.351 0.000 1.138 253 K CB -0.124 32.027 32.500 -0.583 0.000 0.860 253 K HN 0.464 nan 8.250 nan 0.000 0.515 254 G N 1.899 110.599 108.800 -0.166 0.000 2.179 254 G HA2 -0.311 3.649 3.960 0.000 0.000 0.257 254 G HA3 -0.311 3.649 3.960 0.000 0.000 0.257 254 G C -0.068 174.785 174.900 -0.079 0.000 1.010 254 G CA 0.065 45.096 45.100 -0.115 0.000 0.736 254 G HN 0.460 nan 8.290 nan 0.000 0.513 255 Q N 0.468 120.229 119.800 -0.064 0.000 3.027 255 Q HA 0.317 4.658 4.340 0.000 0.000 0.260 255 Q C 1.668 177.680 176.000 0.019 0.000 1.379 255 Q CA 0.256 56.058 55.803 -0.003 0.000 1.038 255 Q CB 0.129 28.894 28.738 0.046 0.000 1.578 255 Q HN 0.407 nan 8.270 nan 0.000 0.571 256 T N 0.515 115.061 114.554 -0.013 0.000 2.665 256 T HA -0.238 4.112 4.350 0.000 0.000 0.268 256 T C 1.617 176.347 174.700 0.050 0.000 1.035 256 T CA 1.739 63.834 62.100 -0.009 0.000 1.151 256 T CB 0.088 68.939 68.868 -0.029 0.000 0.862 256 T HN 0.484 nan 8.240 nan 0.000 0.438 257 E N 1.067 121.290 120.200 0.040 0.000 2.051 257 E HA -0.153 4.198 4.350 0.000 0.000 0.192 257 E C 2.303 178.941 176.600 0.062 0.000 0.991 257 E CA 1.375 57.801 56.400 0.044 0.000 0.799 257 E CB -0.223 29.495 29.700 0.030 0.000 0.748 257 E HN 0.437 nan 8.360 nan 0.000 0.449 258 Q N -1.014 118.829 119.800 0.072 0.000 2.050 258 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 258 Q C 2.073 178.123 176.000 0.084 0.000 0.980 258 Q CA 1.876 57.724 55.803 0.075 0.000 0.840 258 Q CB -0.506 28.286 28.738 0.090 0.000 0.898 258 Q HN 0.539 nan 8.270 nan 0.000 0.424 259 H N 0.307 119.381 119.070 0.006 0.000 2.319 259 H HA -0.115 4.441 4.556 0.000 0.000 0.297 259 H C 1.367 176.688 175.328 -0.012 0.000 1.097 259 H CA 2.138 58.181 56.048 -0.008 0.000 1.285 259 H CB -0.012 29.738 29.762 -0.021 0.000 1.368 259 H HN 0.339 nan 8.280 nan 0.000 0.495 260 N N -0.721 118.070 118.700 0.152 0.000 2.188 260 N HA -0.136 4.605 4.740 0.000 0.000 0.184 260 N C 1.772 177.286 175.510 0.008 0.000 1.018 260 N CA 0.929 54.025 53.050 0.077 0.000 0.858 260 N CB 0.022 38.557 38.487 0.079 0.000 0.989 260 N HN 0.386 nan 8.380 nan 0.000 0.426 261 E N 1.297 121.503 120.200 0.011 0.000 2.152 261 E HA -0.023 4.328 4.350 0.000 0.000 0.192 261 E C 1.646 178.229 176.600 -0.028 0.000 0.983 261 E CA 0.746 57.145 56.400 -0.002 0.000 0.818 261 E CB -0.095 29.612 29.700 0.012 0.000 0.758 261 E HN 0.345 nan 8.360 nan 0.000 0.467 262 I N 0.079 120.617 120.570 -0.054 0.000 2.179 262 I HA -0.272 3.898 4.170 0.000 0.000 0.242 262 I C 2.165 178.223 176.117 -0.099 0.000 1.088 262 I CA 0.943 62.192 61.300 -0.084 0.000 1.357 262 I CB -0.215 37.711 38.000 -0.123 0.000 1.051 262 I HN 0.178 nan 8.210 nan 0.000 0.409 263 L N 0.058 121.204 121.223 -0.129 0.000 2.046 263 L HA -0.217 4.123 4.340 0.000 0.000 0.208 263 L C 2.764 179.598 176.870 -0.060 0.000 1.077 263 L CA 1.280 56.056 54.840 -0.106 0.000 0.747 263 L CB -0.646 41.348 42.059 -0.109 0.000 0.896 263 L HN 0.229 nan 8.230 nan 0.000 0.432 264 R N 0.758 121.232 120.500 -0.042 0.000 2.081 264 R HA -0.157 4.183 4.340 0.000 0.000 0.235 264 R C 2.312 178.592 176.300 -0.032 0.000 1.131 264 R CA 1.487 57.570 56.100 -0.028 0.000 0.960 264 R CB -0.207 30.084 30.300 -0.015 0.000 0.856 264 R HN 0.300 nan 8.270 nan 0.000 0.436 265 I N 0.889 121.438 120.570 -0.035 0.000 2.179 265 I HA -0.312 3.858 4.170 0.000 0.000 0.242 265 I C 2.228 178.318 176.117 -0.044 0.000 1.088 265 I CA 1.169 62.447 61.300 -0.036 0.000 1.357 265 I CB -0.250 37.729 38.000 -0.035 0.000 1.051 265 I HN 0.223 nan 8.210 nan 0.000 0.409 266 L N 0.213 121.405 121.223 -0.051 0.000 2.042 266 L HA -0.233 4.107 4.340 0.000 0.000 0.210 266 L C 2.408 179.250 176.870 -0.047 0.000 1.076 266 L CA 1.401 56.211 54.840 -0.049 0.000 0.749 266 L CB -0.539 41.489 42.059 -0.051 0.000 0.893 266 L HN 0.276 nan 8.230 nan 0.000 0.432 267 L N -0.599 120.596 121.223 -0.046 0.000 2.465 267 L HA -0.142 4.198 4.340 0.000 0.000 0.224 267 L C 2.211 179.055 176.870 -0.043 0.000 1.145 267 L CA 0.416 55.228 54.840 -0.047 0.000 0.834 267 L CB -0.224 41.809 42.059 -0.043 0.000 0.944 267 L HN 0.297 nan 8.230 nan 0.000 0.451 268 L N -0.824 120.376 121.223 -0.038 0.000 2.313 268 L HA -0.019 4.321 4.340 0.000 0.000 0.214 268 L C 0.730 177.579 176.870 -0.036 0.000 1.119 268 L CA -0.065 54.755 54.840 -0.033 0.000 0.809 268 L CB -0.122 41.920 42.059 -0.028 0.000 0.933 268 L HN 0.234 nan 8.230 nan 0.000 0.449 269 R N 0.509 120.984 120.500 -0.041 0.000 3.333 269 R HA -0.158 4.183 4.340 0.000 0.000 0.256 269 R C 0.275 176.552 176.300 -0.038 0.000 1.010 269 R CA 0.695 56.770 56.100 -0.041 0.000 0.680 269 R CB -3.048 27.227 30.300 -0.042 0.000 1.102 269 R HN 0.230 nan 8.270 nan 0.000 0.440 270 T N -1.510 113.020 114.554 -0.039 0.000 2.913 270 T HA 0.402 4.752 4.350 0.000 0.000 0.287 270 T C 0.992 175.668 174.700 -0.040 0.000 1.008 270 T CA 0.067 62.146 62.100 -0.034 0.000 1.067 270 T CB 0.947 69.797 68.868 -0.029 0.000 0.996 270 T HN 0.245 nan 8.240 nan 0.000 0.513 271 S N 1.965 117.650 115.700 -0.026 0.000 2.603 271 S HA 0.160 4.631 4.470 0.000 0.000 0.232 271 S C 0.147 174.754 174.600 0.012 0.000 1.016 271 S CA -0.475 57.715 58.200 -0.018 0.000 0.976 271 S CB 0.133 63.324 63.200 -0.016 0.000 0.921 271 S HN 0.819 nan 8.310 nan 0.000 0.516 272 D N 2.866 123.271 120.400 0.010 0.000 2.371 272 D HA 0.014 4.655 4.640 0.000 0.000 0.256 272 D C 1.211 177.550 176.300 0.065 0.000 1.193 272 D CA 0.136 54.159 54.000 0.037 0.000 0.881 272 D CB 0.917 41.732 40.800 0.025 0.000 1.143 272 D HN 0.331 nan 8.370 nan 0.000 0.473 273 K N 3.647 124.131 120.400 0.140 0.000 2.103 273 K HA -0.189 4.131 4.320 0.000 0.000 0.207 273 K C 0.799 177.535 176.600 0.226 0.000 1.048 273 K CA 1.154 57.610 56.287 0.282 0.000 0.930 273 K CB 0.133 32.831 32.500 0.331 0.000 0.716 273 K HN 0.336 nan 8.250 nan 0.000 0.444 274 D N 1.163 121.642 120.400 0.131 0.000 2.123 274 D HA -0.049 4.591 4.640 0.000 0.000 0.200 274 D C 2.156 178.502 176.300 0.076 0.000 0.976 274 D CA 1.168 55.229 54.000 0.101 0.000 0.831 274 D CB -0.022 40.818 40.800 0.067 0.000 0.974 274 D HN 0.301 nan 8.370 nan 0.000 0.469 275 I N 1.244 121.843 120.570 0.049 0.000 2.226 275 I HA -0.238 3.933 4.170 0.000 0.000 0.245 275 I C 2.387 178.508 176.117 0.006 0.000 1.100 275 I CA 1.066 62.379 61.300 0.022 0.000 1.374 275 I CB -0.118 37.885 38.000 0.005 0.000 1.057 275 I HN -0.083 nan 8.210 nan 0.000 0.413 276 K N 0.313 120.703 120.400 -0.016 0.000 2.057 276 K HA -0.190 4.130 4.320 0.000 0.000 0.207 276 K C 2.078 178.669 176.600 -0.015 0.000 1.049 276 K CA 1.168 57.394 56.287 -0.101 0.000 0.931 276 K CB -0.269 32.035 32.500 -0.328 0.000 0.714 276 K HN 0.125 nan 8.250 nan 0.000 0.440 277 L N 2.135 123.437 121.223 0.131 0.000 2.141 277 L HA -0.149 4.191 4.340 0.000 0.000 0.209 277 L C 2.237 179.170 176.870 0.105 0.000 1.094 277 L CA 1.723 56.682 54.840 0.197 0.000 0.763 277 L CB -0.380 41.825 42.059 0.242 0.000 0.908 277 L HN 0.050 nan 8.230 nan 0.000 0.437 278 K N -0.881 119.564 120.400 0.076 0.000 2.057 278 K HA -0.205 4.115 4.320 0.000 0.000 0.206 278 K C 2.127 178.752 176.600 0.042 0.000 1.050 278 K CA 1.675 57.999 56.287 0.062 0.000 0.935 278 K CB -0.327 32.200 32.500 0.046 0.000 0.715 278 K HN 0.296 nan 8.250 nan 0.000 0.439 279 L N 1.891 123.123 121.223 0.013 0.000 2.046 279 L HA -0.113 4.227 4.340 0.000 0.000 0.208 279 L C 2.026 178.888 176.870 -0.013 0.000 1.077 279 L CA 1.544 56.379 54.840 -0.009 0.000 0.747 279 L CB -0.376 41.661 42.059 -0.038 0.000 0.896 279 L HN 0.260 nan 8.230 nan 0.000 0.432 280 I N -0.713 119.851 120.570 -0.011 0.000 2.226 280 I HA -0.274 3.896 4.170 0.000 0.000 0.245 280 I C 2.284 178.377 176.117 -0.040 0.000 1.100 280 I CA 0.870 62.154 61.300 -0.027 0.000 1.374 280 I CB -0.364 37.640 38.000 0.007 0.000 1.057 280 I HN 0.365 nan 8.210 nan 0.000 0.413 281 Q N 0.235 120.046 119.800 0.018 0.000 2.297 281 Q HA -0.041 4.299 4.340 0.000 0.000 0.204 281 Q C 2.236 178.284 176.000 0.079 0.000 0.962 281 Q CA 1.187 57.021 55.803 0.051 0.000 0.879 281 Q CB -0.088 28.788 28.738 0.229 0.000 0.947 281 Q HN 0.590 nan 8.270 nan 0.000 0.462 282 I N 0.340 120.942 120.570 0.053 0.000 2.202 282 I HA -0.253 3.917 4.170 0.000 0.000 0.242 282 I C 2.012 178.126 176.117 -0.006 0.000 1.091 282 I CA 0.900 62.233 61.300 0.055 0.000 1.368 282 I CB -0.218 37.803 38.000 0.035 0.000 1.058 282 I HN 0.136 nan 8.210 nan 0.000 0.410 283 L N 0.172 121.363 121.223 -0.052 0.000 2.275 283 L HA -0.180 4.160 4.340 0.000 0.000 0.215 283 L C 2.398 179.174 176.870 -0.157 0.000 1.119 283 L CA 1.014 55.798 54.840 -0.093 0.000 0.790 283 L CB -0.609 41.401 42.059 -0.082 0.000 0.919 283 L HN 0.283 nan 8.230 nan 0.000 0.443 284 E N 0.617 120.672 120.200 -0.242 0.000 2.060 284 E HA -0.107 4.243 4.350 0.000 0.000 0.189 284 E C 1.848 178.164 176.600 -0.473 0.000 0.974 284 E CA 1.416 57.545 56.400 -0.453 0.000 0.808 284 E CB -0.056 29.177 29.700 -0.777 0.000 0.768 284 E HN 0.419 nan 8.360 nan 0.000 0.453 285 F N -0.461 119.480 119.950 -0.014 0.000 2.622 285 F HA 0.204 4.731 4.527 0.000 0.000 0.288 285 F C 2.050 177.849 175.800 -0.001 0.000 1.120 285 F CA 0.358 58.356 58.000 -0.004 0.000 1.423 285 F CB 0.345 39.349 39.000 0.006 0.000 1.127 285 F HN 0.080 nan 8.300 nan 0.000 0.588 286 D N 0.045 120.542 120.400 0.162 0.000 2.262 286 D HA -0.085 4.555 4.640 0.000 0.000 0.212 286 D C 1.914 178.250 176.300 0.059 0.000 0.964 286 D CA 1.876 55.953 54.000 0.128 0.000 0.875 286 D CB 0.240 41.116 40.800 0.127 0.000 0.996 286 D HN 0.307 nan 8.370 nan 0.000 0.497 287 T N -2.796 111.696 114.554 -0.104 0.000 2.990 287 T HA 0.087 4.437 4.350 0.000 0.000 0.250 287 T C 0.648 174.984 174.700 -0.606 0.000 1.041 287 T CA -0.026 61.785 62.100 -0.482 0.000 1.010 287 T CB 0.206 68.901 68.868 -0.289 0.000 1.003 287 T HN 0.006 nan 8.240 nan 0.000 0.499 288 N N 1.081 119.610 118.700 -0.286 0.000 2.747 288 N HA -0.153 4.588 4.740 0.000 0.000 0.249 288 N C 0.786 176.136 175.510 -0.266 0.000 1.107 288 N CA 0.911 53.828 53.050 -0.223 0.000 0.707 288 N CB -1.928 36.455 38.487 -0.174 0.000 1.054 288 N HN 0.466 nan 8.380 nan 0.000 0.555 289 S N 0.007 115.547 115.700 -0.267 0.000 2.423 289 S HA 0.064 4.534 4.470 0.000 0.000 0.231 289 S C 2.045 176.575 174.600 -0.115 0.000 1.014 289 S CA 0.581 58.598 58.200 -0.306 0.000 0.965 289 S CB 0.208 63.332 63.200 -0.127 0.000 0.785 289 S HN 0.387 nan 8.310 nan 0.000 0.495 290 L N 0.861 122.051 121.223 -0.056 0.000 2.095 290 L HA 0.000 4.341 4.340 0.000 0.000 0.204 290 L C 2.789 179.731 176.870 0.119 0.000 1.080 290 L CA 1.048 55.938 54.840 0.083 0.000 0.759 290 L CB -0.692 41.370 42.059 0.004 0.000 0.914 290 L HN 0.297 nan 8.230 nan 0.000 0.439 291 A N -0.430 122.401 122.820 0.018 0.000 1.877 291 A HA -0.286 4.034 4.320 0.000 0.000 0.216 291 A C 2.221 179.808 177.584 0.005 0.000 1.186 291 A CA 1.495 53.540 52.037 0.013 0.000 0.620 291 A CB -0.957 18.041 19.000 -0.003 0.000 0.822 291 A HN 0.456 nan 8.150 nan 0.000 0.443 292 Y N 1.223 121.432 120.300 -0.152 0.000 2.114 292 Y HA -0.248 4.302 4.550 0.001 0.000 0.282 292 Y C 2.662 178.544 175.900 -0.029 0.000 1.165 292 Y CA 2.535 60.541 58.100 -0.158 0.000 1.148 292 Y CB -0.522 37.630 38.460 -0.515 0.000 0.972 292 Y HN 0.317 nan 8.280 nan 0.000 0.504 293 T N 0.428 115.022 114.554 0.066 0.000 2.777 293 T HA -0.177 4.173 4.350 0.000 0.000 0.266 293 T C 1.853 176.384 174.700 -0.281 0.000 1.040 293 T CA 1.552 63.667 62.100 0.026 0.000 1.141 293 T CB -0.244 68.734 68.868 0.183 0.000 0.868 293 T HN 0.275 nan 8.240 nan 0.000 0.444 294 K N 1.218 121.414 120.400 -0.340 0.000 2.032 294 K HA -0.138 4.182 4.320 0.000 0.000 0.209 294 K C 2.357 178.786 176.600 -0.284 0.000 1.048 294 K CA 1.354 57.355 56.287 -0.477 0.000 0.927 294 K CB -0.233 32.135 32.500 -0.221 0.000 0.712 294 K HN 0.273 nan 8.250 nan 0.000 0.441 295 N N -0.318 118.267 118.700 -0.192 0.000 2.120 295 N HA -0.180 4.560 4.740 0.000 0.000 0.188 295 N C 1.897 177.294 175.510 -0.188 0.000 1.024 295 N CA 1.032 53.983 53.050 -0.167 0.000 0.852 295 N CB -0.089 38.316 38.487 -0.137 0.000 1.003 295 N HN 0.138 nan 8.380 nan 0.000 0.424 296 F N 1.879 121.591 119.950 -0.398 0.000 2.171 296 F HA -0.045 4.483 4.527 0.001 0.000 0.300 296 F C 2.147 177.745 175.800 -0.336 0.000 1.090 296 F CA 0.959 58.727 58.000 -0.386 0.000 1.293 296 F CB -0.117 38.612 39.000 -0.452 0.000 1.013 296 F HN 0.019 nan 8.300 nan 0.000 0.486 297 I N 0.092 120.579 120.570 -0.138 0.000 2.142 297 I HA -0.361 3.809 4.170 0.000 0.000 0.240 297 I C 2.053 178.057 176.117 -0.188 0.000 1.078 297 I CA 1.891 63.077 61.300 -0.190 0.000 1.343 297 I CB -0.791 37.036 38.000 -0.288 0.000 1.046 297 I HN 0.182 nan 8.210 nan 0.000 0.405 298 N N 0.338 118.926 118.700 -0.187 0.000 2.061 298 N HA -0.273 4.467 4.740 0.000 0.000 0.193 298 N C 1.893 177.305 175.510 -0.163 0.000 1.030 298 N CA 1.264 54.223 53.050 -0.151 0.000 0.856 298 N CB -0.159 38.248 38.487 -0.134 0.000 1.023 298 N HN 0.406 nan 8.380 nan 0.000 0.424 299 Q N 0.608 120.279 119.800 -0.215 0.000 2.096 299 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 299 Q C 2.170 178.025 176.000 -0.243 0.000 0.982 299 Q CA 1.110 56.766 55.803 -0.246 0.000 0.850 299 Q CB -0.051 28.468 28.738 -0.364 0.000 0.901 299 Q HN 0.433 nan 8.270 nan 0.000 0.422 300 L N -0.619 120.441 121.223 -0.272 0.000 2.027 300 L HA -0.168 4.172 4.340 0.000 0.000 0.206 300 L C 2.322 179.109 176.870 -0.138 0.000 1.074 300 L CA 0.727 55.440 54.840 -0.212 0.000 0.745 300 L CB -0.482 41.464 42.059 -0.188 0.000 0.898 300 L HN 0.100 nan 8.230 nan 0.000 0.433 301 V N 0.280 120.119 119.914 -0.124 0.000 2.392 301 V HA -0.267 3.853 4.120 0.000 0.000 0.249 301 V C 2.190 178.248 176.094 -0.061 0.000 1.059 301 V CA 1.725 63.976 62.300 -0.083 0.000 1.051 301 V CB -0.691 31.086 31.823 -0.076 0.000 0.658 301 V HN 0.494 nan 8.190 nan 0.000 0.455 302 N N -0.300 118.353 118.700 -0.077 0.000 2.244 302 N HA -0.059 4.681 4.740 0.000 0.000 0.183 302 N C 1.729 177.210 175.510 -0.048 0.000 1.016 302 N CA 1.158 54.173 53.050 -0.059 0.000 0.866 302 N CB -0.315 38.130 38.487 -0.070 0.000 0.980 302 N HN 0.431 nan 8.380 nan 0.000 0.430 303 M N -0.045 119.516 119.600 -0.065 0.000 2.435 303 M HA -0.074 4.406 4.480 0.000 0.000 0.262 303 M C 1.431 177.727 176.300 -0.006 0.000 1.065 303 M CA 1.069 56.341 55.300 -0.047 0.000 1.076 303 M CB 0.001 32.560 32.600 -0.068 0.000 1.403 303 M HN 0.125 nan 8.290 nan 0.000 0.454 304 I N -1.004 119.570 120.570 0.007 0.000 2.962 304 I HA -0.135 4.036 4.170 0.000 0.000 0.246 304 I C 1.937 178.080 176.117 0.044 0.000 1.091 304 I CA 0.419 61.757 61.300 0.062 0.000 1.469 304 I CB -0.229 37.830 38.000 0.100 0.000 1.324 304 I HN 0.040 nan 8.210 nan 0.000 0.461 305 K N 1.129 121.544 120.400 0.024 0.000 2.366 305 K HA -0.141 4.180 4.320 0.000 0.000 0.202 305 K C 0.349 176.951 176.600 0.003 0.000 1.045 305 K CA 0.955 57.250 56.287 0.014 0.000 0.934 305 K CB -0.182 32.318 32.500 0.001 0.000 0.746 305 K HN 0.292 nan 8.250 nan 0.000 0.470 306 N N 1.275 119.974 118.700 -0.001 0.000 2.467 306 N HA 0.028 4.768 4.740 0.000 0.000 0.278 306 N C -0.893 174.616 175.510 -0.003 0.000 1.306 306 N CA 0.017 53.063 53.050 -0.007 0.000 0.905 306 N CB 0.597 39.073 38.487 -0.017 0.000 1.236 306 N HN 0.171 nan 8.380 nan 0.000 0.509 307 D N 0.000 120.403 120.400 0.005 0.000 6.856 307 D HA 0.000 4.640 4.640 0.000 0.000 0.175 307 D CA 0.000 54.004 54.000 0.006 0.000 0.868 307 D CB 0.000 40.813 40.800 0.022 0.000 0.688 307 D HN 0.000 nan 8.370 nan 0.000 0.683