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 2hvo_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRILLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAL DATA SEQUENCE LSCTSHKDYP FHEEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.619 177.584 0.058 0.000 1.274 1 A CA 0.000 52.050 52.037 0.022 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 S N 0.010 115.700 115.700 -0.016 0.000 2.478 2 S HA 0.212 4.699 4.470 0.028 0.000 0.222 2 S C 0.754 175.370 174.600 0.026 0.000 1.008 2 S CA 0.425 58.614 58.200 -0.019 0.000 0.928 2 S CB -0.044 63.044 63.200 -0.186 0.000 0.781 2 S HN 0.698 nan 8.310 nan 0.000 0.518 3 R N -0.110 120.387 120.500 -0.005 0.000 2.854 3 R HA 0.678 5.035 4.340 0.028 0.000 0.271 3 R C -1.406 174.869 176.300 -0.041 0.000 0.994 3 R CA -0.758 55.322 56.100 -0.033 0.000 0.945 3 R CB 1.878 32.155 30.300 -0.038 0.000 1.194 3 R HN 0.278 nan 8.270 nan 0.000 0.476 4 I N 1.636 122.162 120.570 -0.073 0.000 2.530 4 I HA 0.303 4.490 4.170 0.028 0.000 0.297 4 I C -0.691 175.386 176.117 -0.066 0.000 1.011 4 I CA -1.003 60.259 61.300 -0.064 0.000 1.107 4 I CB 1.640 39.599 38.000 -0.069 0.000 1.285 4 I HN 0.417 nan 8.210 nan 0.000 0.436 5 L N 7.821 129.020 121.223 -0.042 0.000 2.361 5 L HA 0.346 4.703 4.340 0.028 0.000 0.278 5 L C -0.665 176.191 176.870 -0.024 0.000 1.113 5 L CA -0.235 54.589 54.840 -0.026 0.000 0.849 5 L CB 0.682 42.731 42.059 -0.017 0.000 1.155 5 L HN 0.602 nan 8.230 nan 0.000 0.452 6 L N 3.826 125.044 121.223 -0.010 0.000 2.400 6 L HA 0.272 4.629 4.340 0.028 0.000 0.264 6 L C 1.417 178.295 176.870 0.014 0.000 1.061 6 L CA -0.479 54.364 54.840 0.004 0.000 0.799 6 L CB 0.863 42.941 42.059 0.033 0.000 1.240 6 L HN 0.637 nan 8.230 nan 0.000 0.461 7 N N -0.113 118.599 118.700 0.019 0.000 2.515 7 N HA -0.123 4.634 4.740 0.028 0.000 0.191 7 N C 0.488 176.021 175.510 0.037 0.000 1.182 7 N CA 0.217 53.281 53.050 0.025 0.000 0.879 7 N CB -0.153 38.348 38.487 0.023 0.000 0.984 7 N HN 0.688 nan 8.380 nan 0.000 0.453 8 N N 0.072 118.791 118.700 0.033 0.000 2.230 8 N HA 0.095 4.852 4.740 0.028 0.000 0.202 8 N C 1.096 176.612 175.510 0.010 0.000 1.119 8 N CA 0.516 53.576 53.050 0.016 0.000 0.851 8 N CB 0.194 38.673 38.487 -0.013 0.000 0.990 8 N HN 0.328 nan 8.380 nan 0.000 0.497 9 G N -1.024 107.786 108.800 0.017 0.000 2.179 9 G HA2 -0.174 3.803 3.960 0.028 0.000 0.260 9 G HA3 -0.174 3.803 3.960 0.028 0.000 0.260 9 G C 0.175 175.087 174.900 0.020 0.000 0.977 9 G CA 0.275 45.382 45.100 0.012 0.000 0.641 9 G HN 0.845 nan 8.290 nan 0.000 0.533 10 A N -0.446 122.398 122.820 0.041 0.000 2.294 10 A HA 0.839 5.176 4.320 0.028 0.000 0.330 10 A C 0.164 177.793 177.584 0.075 0.000 1.133 10 A CA -0.317 51.765 52.037 0.075 0.000 0.836 10 A CB 0.950 20.025 19.000 0.125 0.000 1.190 10 A HN 0.328 nan 8.150 nan 0.000 0.492 11 K N 0.352 120.798 120.400 0.077 0.000 2.164 11 K HA 0.552 4.889 4.320 0.028 0.000 0.258 11 K C -0.833 175.717 176.600 -0.083 0.000 0.951 11 K CA -0.115 56.173 56.287 0.001 0.000 0.844 11 K CB 1.945 34.446 32.500 0.001 0.000 1.099 11 K HN 0.732 nan 8.250 nan 0.000 0.435 12 M N 3.924 123.347 119.600 -0.295 0.000 2.181 12 M HA 0.368 4.865 4.480 0.028 0.000 0.323 12 M C -2.574 173.461 176.300 -0.441 0.000 1.004 12 M CA -2.113 52.712 55.300 -0.793 0.000 0.941 12 M CB 1.751 33.812 32.600 -0.899 0.000 1.579 12 M HN 0.220 nan 8.290 nan 0.000 0.427 13 P HA 0.049 nan 4.420 nan 0.000 0.267 13 P C 0.458 177.795 177.300 0.062 0.000 1.205 13 P CA 0.049 63.132 63.100 -0.028 0.000 0.765 13 P CB 0.236 32.017 31.700 0.135 0.000 0.828 14 I N 0.572 121.197 120.570 0.092 0.000 3.111 14 I HA 0.082 4.269 4.170 0.028 0.000 0.272 14 I C 0.205 176.406 176.117 0.139 0.000 1.268 14 I CA 0.902 62.255 61.300 0.089 0.000 1.467 14 I CB -0.093 37.933 38.000 0.043 0.000 1.087 14 I HN 0.098 nan 8.210 nan 0.000 0.467 15 L N 2.290 123.641 121.223 0.214 0.000 2.325 15 L HA 0.839 5.196 4.340 0.028 0.000 0.281 15 L C -0.007 177.004 176.870 0.235 0.000 1.004 15 L CA -0.402 54.545 54.840 0.178 0.000 0.823 15 L CB 1.098 43.233 42.059 0.127 0.000 1.236 15 L HN 0.153 nan 8.230 nan 0.000 0.415 16 G N 3.687 112.507 108.800 0.033 0.000 2.569 16 G HA2 0.539 4.516 3.960 0.028 0.000 0.300 16 G HA3 0.539 4.516 3.960 0.028 0.000 0.300 16 G C -1.876 173.095 174.900 0.118 0.000 1.269 16 G CA -0.736 44.231 45.100 -0.222 0.000 0.959 16 G HN 0.541 nan 8.290 nan 0.000 0.478 17 L N 1.485 122.762 121.223 0.090 0.000 2.265 17 L HA 0.674 5.030 4.340 0.028 0.000 0.288 17 L C 0.861 177.730 176.870 -0.000 0.000 1.058 17 L CA -0.255 54.568 54.840 -0.028 0.000 0.809 17 L CB 0.750 42.644 42.059 -0.276 0.000 1.179 17 L HN 0.610 nan 8.230 nan 0.000 0.429 18 G N 2.035 110.859 108.800 0.042 0.000 2.476 18 G HA2 0.427 4.403 3.960 0.028 0.000 0.269 18 G HA3 0.427 4.403 3.960 0.028 0.000 0.269 18 G C 0.393 175.334 174.900 0.068 0.000 1.195 18 G CA 0.295 45.449 45.100 0.089 0.000 0.843 18 G HN 0.802 nan 8.290 nan 0.000 0.545 19 T N -2.731 111.897 114.554 0.124 0.000 3.144 19 T HA 0.057 4.424 4.350 0.028 0.000 0.290 19 T C 0.074 174.793 174.700 0.033 0.000 0.966 19 T CA -0.527 61.634 62.100 0.101 0.000 0.907 19 T CB -0.108 68.869 68.868 0.183 0.000 1.152 19 T HN 0.449 nan 8.240 nan 0.000 0.532 20 W N 3.907 124.938 121.300 -0.448 0.000 2.308 20 W HA 0.437 5.116 4.660 0.032 0.000 0.324 20 W C 0.545 176.850 176.519 -0.357 0.000 1.387 20 W CA -0.419 56.414 57.345 -0.854 0.000 1.250 20 W CB -0.033 28.752 29.460 -1.126 0.000 1.257 20 W HN 0.439 nan 8.180 nan 0.000 0.554 21 K N 2.133 122.297 120.400 -0.394 0.000 3.548 21 K HA -0.179 4.157 4.320 0.028 0.000 0.296 21 K C 0.291 176.764 176.600 -0.212 0.000 1.324 21 K CA 1.031 57.063 56.287 -0.424 0.000 0.976 21 K CB -1.856 30.189 32.500 -0.757 0.000 1.294 21 K HN 0.381 nan 8.250 nan 0.000 0.464 22 S N 2.717 118.343 115.700 -0.124 0.000 2.481 22 S HA 0.190 4.676 4.470 0.028 0.000 0.282 22 S C -2.143 172.438 174.600 -0.032 0.000 1.243 22 S CA -0.774 57.385 58.200 -0.069 0.000 1.078 22 S CB 0.473 63.653 63.200 -0.034 0.000 0.916 22 S HN 0.006 nan 8.310 nan 0.000 0.495 23 P HA 0.100 nan 4.420 nan 0.000 0.269 23 P C -1.717 175.585 177.300 0.003 0.000 1.209 23 P CA -1.309 61.782 63.100 -0.015 0.000 0.776 23 P CB 0.056 31.741 31.700 -0.024 0.000 0.876 24 P HA -0.116 nan 4.420 nan 0.000 0.220 24 P C 1.271 178.579 177.300 0.014 0.000 1.148 24 P CA 1.633 64.748 63.100 0.025 0.000 0.803 24 P CB -0.326 31.394 31.700 0.034 0.000 0.782 25 G N -0.681 108.122 108.800 0.006 0.000 2.920 25 G HA2 -0.099 3.878 3.960 0.028 0.000 0.208 25 G HA3 -0.099 3.878 3.960 0.028 0.000 0.208 25 G C 1.331 176.229 174.900 -0.004 0.000 1.159 25 G CA 0.154 45.255 45.100 0.002 0.000 0.784 25 G HN 0.326 nan 8.290 nan 0.000 0.535 26 Q N -1.020 118.775 119.800 -0.008 0.000 2.280 26 Q HA 0.233 4.590 4.340 0.028 0.000 0.244 26 Q C 2.092 178.082 176.000 -0.017 0.000 0.847 26 Q CA -0.147 55.647 55.803 -0.015 0.000 0.945 26 Q CB 0.841 29.565 28.738 -0.023 0.000 1.115 26 Q HN 0.249 nan 8.270 nan 0.000 0.513 27 V N 0.405 120.313 119.914 -0.010 0.000 2.719 27 V HA -0.158 3.979 4.120 0.028 0.000 0.252 27 V C 1.763 177.849 176.094 -0.012 0.000 1.065 27 V CA 1.931 64.225 62.300 -0.011 0.000 1.086 27 V CB -0.024 31.803 31.823 0.007 0.000 0.700 27 V HN 0.360 nan 8.190 nan 0.000 0.467 28 T N 0.267 114.817 114.554 -0.006 0.000 2.674 28 T HA -0.210 4.156 4.350 0.028 0.000 0.265 28 T C 1.764 176.454 174.700 -0.017 0.000 1.039 28 T CA 2.048 64.143 62.100 -0.008 0.000 1.150 28 T CB -0.194 68.672 68.868 -0.003 0.000 0.864 28 T HN 0.618 nan 8.240 nan 0.000 0.427 29 E N 1.250 121.439 120.200 -0.018 0.000 2.153 29 E HA -0.010 4.357 4.350 0.028 0.000 0.194 29 E C 2.109 178.688 176.600 -0.034 0.000 0.988 29 E CA 1.174 57.561 56.400 -0.022 0.000 0.811 29 E CB -0.448 29.241 29.700 -0.017 0.000 0.746 29 E HN 0.441 nan 8.360 nan 0.000 0.466 30 A N -0.075 122.719 122.820 -0.042 0.000 1.898 30 A HA -0.115 4.222 4.320 0.028 0.000 0.216 30 A C 2.430 179.956 177.584 -0.096 0.000 1.181 30 A CA 1.571 53.569 52.037 -0.066 0.000 0.620 30 A CB -0.631 18.328 19.000 -0.068 0.000 0.819 30 A HN 0.205 nan 8.150 nan 0.000 0.442 31 V N 0.312 120.181 119.914 -0.075 0.000 2.548 31 V HA -0.218 3.919 4.120 0.028 0.000 0.249 31 V C 2.378 178.431 176.094 -0.068 0.000 1.055 31 V CA 2.044 64.293 62.300 -0.084 0.000 1.065 31 V CB -0.633 31.163 31.823 -0.044 0.000 0.681 31 V HN 0.511 nan 8.190 nan 0.000 0.462 32 K N -0.036 120.336 120.400 -0.046 0.000 2.026 32 K HA -0.143 4.194 4.320 0.028 0.000 0.208 32 K C 2.147 178.725 176.600 -0.036 0.000 1.048 32 K CA 1.480 57.747 56.287 -0.033 0.000 0.929 32 K CB -0.575 31.911 32.500 -0.022 0.000 0.713 32 K HN 0.331 nan 8.250 nan 0.000 0.439 33 V N 1.737 121.626 119.914 -0.042 0.000 2.287 33 V HA -0.305 3.832 4.120 0.028 0.000 0.248 33 V C 2.479 178.547 176.094 -0.042 0.000 1.053 33 V CA 2.125 64.405 62.300 -0.034 0.000 1.027 33 V CB -0.783 31.022 31.823 -0.030 0.000 0.646 33 V HN 0.391 nan 8.190 nan 0.000 0.447 34 A N -0.181 122.574 122.820 -0.109 0.000 1.883 34 A HA -0.206 4.130 4.320 0.028 0.000 0.217 34 A C 2.172 179.750 177.584 -0.010 0.000 1.186 34 A CA 2.156 54.090 52.037 -0.173 0.000 0.624 34 A CB -0.589 18.078 19.000 -0.556 0.000 0.822 34 A HN 0.511 nan 8.150 nan 0.000 0.444 35 I N -0.171 120.381 120.570 -0.031 0.000 2.226 35 I HA -0.238 3.949 4.170 0.028 0.000 0.245 35 I C 1.819 177.921 176.117 -0.026 0.000 1.100 35 I CA 1.426 62.723 61.300 -0.006 0.000 1.374 35 I CB -0.451 37.547 38.000 -0.003 0.000 1.057 35 I HN 0.244 nan 8.210 nan 0.000 0.413 36 D N 0.373 120.759 120.400 -0.024 0.000 2.149 36 D HA -0.139 4.518 4.640 0.028 0.000 0.198 36 D C 2.057 178.337 176.300 -0.034 0.000 0.990 36 D CA 1.630 55.617 54.000 -0.021 0.000 0.839 36 D CB -0.116 40.677 40.800 -0.011 0.000 0.948 36 D HN 0.370 nan 8.370 nan 0.000 0.460 37 V N -3.978 115.909 119.914 -0.046 0.000 3.647 37 V HA 0.575 4.711 4.120 0.028 0.000 0.279 37 V C 1.316 177.225 176.094 -0.307 0.000 1.314 37 V CA 0.842 63.096 62.300 -0.076 0.000 1.125 37 V CB 0.503 32.332 31.823 0.011 0.000 0.907 37 V HN 0.222 nan 8.190 nan 0.000 0.434 38 G N -1.266 107.293 108.800 -0.402 0.000 2.551 38 G HA2 -0.157 3.819 3.960 0.028 0.000 0.186 38 G HA3 -0.157 3.819 3.960 0.028 0.000 0.186 38 G C -0.243 174.227 174.900 -0.716 0.000 1.002 38 G CA -0.184 44.541 45.100 -0.626 0.000 0.723 38 G HN 0.443 nan 8.290 nan 0.000 0.481 39 Y N 1.412 121.263 120.300 -0.749 0.000 2.610 39 Y HA 0.509 5.076 4.550 0.028 0.000 0.332 39 Y C 1.739 177.606 175.900 -0.055 0.000 1.201 39 Y CA 0.292 58.220 58.100 -0.286 0.000 1.465 39 Y CB 0.660 39.043 38.460 -0.127 0.000 1.283 39 Y HN -0.008 nan 8.280 nan 0.000 0.563 40 R N 1.042 121.691 120.500 0.247 0.000 2.531 40 R HA 0.066 4.423 4.340 0.028 0.000 0.316 40 R C -0.648 175.847 176.300 0.325 0.000 0.955 40 R CA -0.068 56.165 56.100 0.222 0.000 1.120 40 R CB 0.149 30.554 30.300 0.175 0.000 1.361 40 R HN 0.771 nan 8.270 nan 0.000 0.534 41 H N 0.741 119.967 119.070 0.260 0.000 2.609 41 H HA 0.409 4.982 4.556 0.027 0.000 0.344 41 H C -0.977 174.504 175.328 0.255 0.000 1.040 41 H CA -0.664 55.553 56.048 0.281 0.000 1.216 41 H CB 1.231 31.139 29.762 0.243 0.000 1.529 41 H HN -0.187 nan 8.280 nan 0.000 0.519 42 I N 4.409 125.215 120.570 0.394 0.000 2.436 42 I HA 0.114 4.301 4.170 0.028 0.000 0.289 42 I C -0.377 175.908 176.117 0.280 0.000 1.010 42 I CA -0.610 60.816 61.300 0.209 0.000 1.098 42 I CB 1.316 39.396 38.000 0.133 0.000 1.266 42 I HN 0.722 nan 8.210 nan 0.000 0.434 43 D N 5.401 125.915 120.400 0.190 0.000 2.317 43 D HA 0.510 5.166 4.640 0.028 0.000 0.234 43 D C -0.795 175.640 176.300 0.225 0.000 1.112 43 D CA 0.142 54.280 54.000 0.229 0.000 0.840 43 D CB 0.904 41.830 40.800 0.210 0.000 1.078 43 D HN 0.531 nan 8.370 nan 0.000 0.486 44 C N 2.848 122.250 119.300 0.169 0.000 2.913 44 C HA 1.038 5.515 4.460 0.028 0.000 0.322 44 C C -0.297 174.615 174.990 -0.130 0.000 1.292 44 C CA -0.643 58.450 59.018 0.124 0.000 1.649 44 C CB 0.953 28.745 27.740 0.086 0.000 2.139 44 C HN 0.786 nan 8.230 nan 0.000 0.475 45 A N -0.772 121.833 122.820 -0.358 0.000 2.589 45 A HA 0.589 4.925 4.320 0.028 0.000 0.296 45 A C 0.014 177.421 177.584 -0.295 0.000 1.062 45 A CA -0.271 51.437 52.037 -0.547 0.000 0.686 45 A CB 0.198 18.486 19.000 -1.187 0.000 1.282 45 A HN 1.075 nan 8.150 nan 0.000 0.404 46 H N 1.392 120.345 119.070 -0.196 0.000 2.426 46 H HA -0.159 4.414 4.556 0.028 0.000 0.298 46 H C 1.568 176.762 175.328 -0.224 0.000 1.107 46 H CA 3.417 59.391 56.048 -0.124 0.000 1.298 46 H CB 0.281 30.010 29.762 -0.056 0.000 1.377 46 H HN 0.792 nan 8.280 nan 0.000 0.519 47 V N -1.918 117.668 119.914 -0.547 0.000 3.406 47 V HA -0.015 4.121 4.120 0.028 0.000 0.263 47 V C 1.310 177.265 176.094 -0.232 0.000 1.172 47 V CA 0.574 62.320 62.300 -0.923 0.000 1.140 47 V CB -0.826 30.129 31.823 -1.447 0.000 0.784 47 V HN 0.236 nan 8.190 nan 0.000 0.467 48 Y N 0.973 121.191 120.300 -0.135 0.000 2.544 48 Y HA 0.305 4.872 4.550 0.029 0.000 0.286 48 Y C 1.799 177.735 175.900 0.059 0.000 1.141 48 Y CA -0.117 58.023 58.100 0.067 0.000 1.299 48 Y CB -0.876 37.673 38.460 0.150 0.000 1.030 48 Y HN 0.473 nan 8.280 nan 0.000 0.543 49 Q N 0.181 120.045 119.800 0.107 0.000 2.503 49 Q HA -0.283 4.073 4.340 0.028 0.000 0.267 49 Q C 0.095 176.156 176.000 0.103 0.000 1.030 49 Q CA 1.022 56.879 55.803 0.090 0.000 1.041 49 Q CB -2.198 26.629 28.738 0.149 0.000 1.406 49 Q HN 0.889 nan 8.270 nan 0.000 0.524 50 N N -2.521 116.250 118.700 0.120 0.000 2.217 50 N HA 0.125 4.882 4.740 0.028 0.000 0.239 50 N C 0.513 176.079 175.510 0.094 0.000 1.330 50 N CA -0.386 52.727 53.050 0.106 0.000 0.838 50 N CB 0.488 39.044 38.487 0.115 0.000 1.287 50 N HN 0.093 nan 8.380 nan 0.000 0.498 51 E N 1.124 121.379 120.200 0.090 0.000 2.153 51 E HA -0.182 4.185 4.350 0.028 0.000 0.194 51 E C 1.183 177.817 176.600 0.058 0.000 0.988 51 E CA 0.937 57.384 56.400 0.078 0.000 0.811 51 E CB -0.028 29.723 29.700 0.085 0.000 0.746 51 E HN 0.350 nan 8.360 nan 0.000 0.466 52 N N 1.225 119.960 118.700 0.058 0.000 2.084 52 N HA -0.181 4.576 4.740 0.028 0.000 0.190 52 N C 1.466 176.995 175.510 0.032 0.000 1.030 52 N CA 1.437 54.512 53.050 0.042 0.000 0.849 52 N CB 0.082 38.595 38.487 0.044 0.000 1.012 52 N HN 0.066 nan 8.380 nan 0.000 0.423 53 E N -0.646 119.575 120.200 0.036 0.000 2.107 53 E HA -0.035 4.331 4.350 0.028 0.000 0.191 53 E C 2.056 178.669 176.600 0.022 0.000 0.982 53 E CA 0.602 57.018 56.400 0.026 0.000 0.809 53 E CB -0.153 29.564 29.700 0.028 0.000 0.756 53 E HN 0.090 nan 8.360 nan 0.000 0.459 54 V N 0.756 120.690 119.914 0.033 0.000 2.282 54 V HA -0.269 3.868 4.120 0.028 0.000 0.249 54 V C 2.290 178.393 176.094 0.014 0.000 1.057 54 V CA 2.135 64.451 62.300 0.028 0.000 1.032 54 V CB -1.156 30.696 31.823 0.048 0.000 0.645 54 V HN 0.472 nan 8.190 nan 0.000 0.447 55 G N -0.410 108.397 108.800 0.013 0.000 2.442 55 G HA2 -0.219 3.758 3.960 0.028 0.000 0.219 55 G HA3 -0.219 3.758 3.960 0.028 0.000 0.219 55 G C 1.663 176.560 174.900 -0.004 0.000 1.141 55 G CA 1.210 46.309 45.100 -0.002 0.000 0.763 55 G HN 0.397 nan 8.290 nan 0.000 0.554 56 V N 1.459 121.374 119.914 0.002 0.000 2.332 56 V HA -0.172 3.965 4.120 0.028 0.000 0.248 56 V C 3.296 179.387 176.094 -0.005 0.000 1.055 56 V CA 2.086 64.386 62.300 -0.001 0.000 1.038 56 V CB -0.830 30.994 31.823 0.003 0.000 0.651 56 V HN 0.494 nan 8.190 nan 0.000 0.450 57 A N -0.173 122.644 122.820 -0.005 0.000 1.898 57 A HA -0.126 4.211 4.320 0.028 0.000 0.216 57 A C 2.174 179.752 177.584 -0.010 0.000 1.181 57 A CA 1.716 53.748 52.037 -0.009 0.000 0.620 57 A CB -0.481 18.512 19.000 -0.011 0.000 0.819 57 A HN 0.499 nan 8.150 nan 0.000 0.442 58 I N -0.738 119.826 120.570 -0.010 0.000 2.179 58 I HA -0.298 3.889 4.170 0.028 0.000 0.242 58 I C 2.777 178.883 176.117 -0.018 0.000 1.088 58 I CA 1.908 63.199 61.300 -0.014 0.000 1.357 58 I CB -0.335 37.653 38.000 -0.021 0.000 1.051 58 I HN 0.415 nan 8.210 nan 0.000 0.409 59 Q N 1.304 121.092 119.800 -0.019 0.000 2.124 59 Q HA -0.228 4.128 4.340 0.028 0.000 0.202 59 Q C 1.909 177.901 176.000 -0.013 0.000 0.977 59 Q CA 1.766 57.557 55.803 -0.019 0.000 0.850 59 Q CB -0.062 28.665 28.738 -0.018 0.000 0.901 59 Q HN 0.472 nan 8.270 nan 0.000 0.429 60 E N -0.580 119.614 120.200 -0.010 0.000 2.072 60 E HA -0.122 4.244 4.350 0.028 0.000 0.191 60 E C 1.831 178.427 176.600 -0.007 0.000 0.985 60 E CA 0.952 57.347 56.400 -0.007 0.000 0.801 60 E CB 0.096 29.792 29.700 -0.007 0.000 0.750 60 E HN 0.146 nan 8.360 nan 0.000 0.452 61 K N 0.463 120.859 120.400 -0.008 0.000 2.217 61 K HA -0.039 4.298 4.320 0.028 0.000 0.202 61 K C 2.122 178.720 176.600 -0.004 0.000 1.051 61 K CA 0.600 56.884 56.287 -0.006 0.000 0.952 61 K CB -0.081 32.416 32.500 -0.005 0.000 0.736 61 K HN 0.202 nan 8.250 nan 0.000 0.453 62 L N 0.310 121.529 121.223 -0.007 0.000 2.056 62 L HA -0.079 4.278 4.340 0.028 0.000 0.207 62 L C 2.786 179.653 176.870 -0.005 0.000 1.078 62 L CA 1.057 55.893 54.840 -0.007 0.000 0.749 62 L CB -0.342 41.709 42.059 -0.014 0.000 0.901 62 L HN 0.134 nan 8.230 nan 0.000 0.433 63 R N 0.633 121.129 120.500 -0.006 0.000 2.081 63 R HA -0.166 4.191 4.340 0.028 0.000 0.235 63 R C 1.908 178.206 176.300 -0.003 0.000 1.131 63 R CA 1.471 57.569 56.100 -0.004 0.000 0.960 63 R CB -0.054 30.242 30.300 -0.005 0.000 0.856 63 R HN 0.429 nan 8.270 nan 0.000 0.436 64 E N 0.456 120.654 120.200 -0.003 0.000 2.409 64 E HA -0.130 4.237 4.350 0.028 0.000 0.198 64 E C -0.054 176.546 176.600 -0.000 0.000 1.024 64 E CA 0.298 56.697 56.400 -0.002 0.000 0.861 64 E CB 0.169 29.868 29.700 -0.002 0.000 0.788 64 E HN 0.323 nan 8.360 nan 0.000 0.521 65 Q N -1.227 118.573 119.800 0.000 0.000 2.503 65 Q HA -0.202 4.155 4.340 0.028 0.000 0.267 65 Q C 1.072 177.073 176.000 0.003 0.000 1.030 65 Q CA 0.448 56.253 55.803 0.002 0.000 1.041 65 Q CB -2.159 26.581 28.738 0.002 0.000 1.406 65 Q HN 0.239 nan 8.270 nan 0.000 0.524 66 V N -0.756 119.159 119.914 0.002 0.000 2.453 66 V HA -0.099 4.038 4.120 0.028 0.000 0.247 66 V C 1.182 177.279 176.094 0.005 0.000 1.048 66 V CA 1.842 64.143 62.300 0.002 0.000 1.049 66 V CB 0.202 32.024 31.823 -0.001 0.000 0.672 66 V HN 0.411 nan 8.190 nan 0.000 0.457 67 V N -3.457 116.461 119.914 0.007 0.000 3.147 67 V HA 0.581 4.718 4.120 0.028 0.000 0.306 67 V C -0.938 175.164 176.094 0.014 0.000 1.209 67 V CA -1.464 60.844 62.300 0.013 0.000 1.023 67 V CB 2.142 33.977 31.823 0.019 0.000 1.059 67 V HN 0.091 nan 8.190 nan 0.000 0.435 68 K N 0.476 120.889 120.400 0.021 0.000 2.098 68 K HA 0.522 4.859 4.320 0.028 0.000 0.258 68 K C 0.750 177.367 176.600 0.028 0.000 0.973 68 K CA -0.888 55.412 56.287 0.023 0.000 0.898 68 K CB 1.737 34.253 32.500 0.027 0.000 1.057 68 K HN 0.752 nan 8.250 nan 0.000 0.447 69 R N 2.150 122.664 120.500 0.025 0.000 2.117 69 R HA -0.183 4.174 4.340 0.028 0.000 0.243 69 R C 1.486 177.824 176.300 0.063 0.000 1.143 69 R CA 2.012 58.122 56.100 0.017 0.000 0.968 69 R CB -0.188 30.122 30.300 0.016 0.000 0.863 69 R HN 0.731 nan 8.270 nan 0.000 0.444 70 E N 0.435 120.689 120.200 0.089 0.000 2.209 70 E HA -0.224 4.142 4.350 0.028 0.000 0.196 70 E C 1.167 177.827 176.600 0.100 0.000 0.993 70 E CA 1.548 58.012 56.400 0.107 0.000 0.819 70 E CB -0.295 29.449 29.700 0.073 0.000 0.745 70 E HN 0.612 nan 8.360 nan 0.000 0.477 71 E N 0.525 120.773 120.200 0.080 0.000 2.435 71 E HA 0.132 4.498 4.350 0.028 0.000 0.195 71 E C 0.540 177.209 176.600 0.114 0.000 1.029 71 E CA -0.049 56.402 56.400 0.086 0.000 0.865 71 E CB 0.212 29.948 29.700 0.059 0.000 0.833 71 E HN 0.197 nan 8.360 nan 0.000 0.510 72 L N 0.568 121.853 121.223 0.104 0.000 2.360 72 L HA 0.361 4.718 4.340 0.028 0.000 0.271 72 L C -0.582 176.386 176.870 0.163 0.000 1.057 72 L CA -0.731 54.182 54.840 0.123 0.000 0.803 72 L CB 0.886 42.977 42.059 0.053 0.000 1.207 72 L HN -0.047 nan 8.230 nan 0.000 0.445 73 F N 3.814 123.801 119.950 0.062 0.000 2.610 73 F HA 0.471 5.014 4.527 0.027 0.000 0.355 73 F C -0.709 175.123 175.800 0.055 0.000 1.140 73 F CA -0.650 57.367 58.000 0.028 0.000 1.037 73 F CB 0.750 39.732 39.000 -0.030 0.000 1.287 73 F HN 0.073 nan 8.300 nan 0.000 0.457 74 I N 6.856 127.365 120.570 -0.102 0.000 2.339 74 I HA 0.391 4.578 4.170 0.028 0.000 0.290 74 I C -0.472 175.614 176.117 -0.052 0.000 0.994 74 I CA -0.999 60.295 61.300 -0.011 0.000 1.191 74 I CB 1.157 39.105 38.000 -0.086 0.000 1.343 74 I HN 0.115 nan 8.210 nan 0.000 0.458 75 V N 5.297 125.283 119.914 0.120 0.000 2.459 75 V HA 0.640 4.777 4.120 0.028 0.000 0.295 75 V C 0.228 176.385 176.094 0.104 0.000 1.029 75 V CA -0.308 62.070 62.300 0.130 0.000 0.874 75 V CB 1.834 33.812 31.823 0.258 0.000 0.985 75 V HN 0.882 nan 8.190 nan 0.000 0.438 76 S N 3.509 119.277 115.700 0.114 0.000 2.697 76 S HA 0.771 5.258 4.470 0.028 0.000 0.289 76 S C -1.366 173.238 174.600 0.005 0.000 1.149 76 S CA -0.844 57.414 58.200 0.096 0.000 0.850 76 S CB 1.935 65.236 63.200 0.168 0.000 1.151 76 S HN 0.736 nan 8.310 nan 0.000 0.491 77 K N 1.312 121.610 120.400 -0.170 0.000 2.468 77 K HA 0.460 4.796 4.320 0.028 0.000 0.252 77 K C -1.612 174.835 176.600 -0.255 0.000 0.932 77 K CA -0.797 55.247 56.287 -0.406 0.000 0.794 77 K CB 2.000 34.154 32.500 -0.576 0.000 1.241 77 K HN 0.407 nan 8.250 nan 0.000 0.428 78 L N 3.595 124.549 121.223 -0.449 0.000 2.369 78 L HA 0.213 4.570 4.340 0.028 0.000 0.279 78 L C -0.312 176.717 176.870 0.264 0.000 1.108 78 L CA -0.018 54.778 54.840 -0.074 0.000 0.852 78 L CB 0.179 42.119 42.059 -0.198 0.000 1.169 78 L HN 0.658 nan 8.230 nan 0.000 0.452 79 W N 5.895 127.319 121.300 0.205 0.000 2.126 79 W HA 0.083 4.766 4.660 0.039 0.000 0.346 79 W C 0.969 177.536 176.519 0.080 0.000 1.279 79 W CA -0.942 56.488 57.345 0.143 0.000 1.259 79 W CB 1.241 30.758 29.460 0.094 0.000 1.133 79 W HN 0.690 nan 8.180 nan 0.000 0.592 80 C N 1.490 119.907 119.300 -1.472 0.000 2.398 80 C HA -0.247 4.229 4.460 0.028 0.000 0.279 80 C C 2.461 176.835 174.990 -1.026 0.000 1.250 80 C CA 2.011 60.019 59.018 -1.684 0.000 1.786 80 C CB -1.939 24.041 27.740 -2.933 0.000 2.018 80 C HN 0.752 nan 8.230 nan 0.000 0.494 81 T N -3.471 110.721 114.554 -0.604 0.000 3.194 81 T HA 0.031 4.398 4.350 0.028 0.000 0.251 81 T C 0.498 174.946 174.700 -0.421 0.000 1.132 81 T CA 0.645 62.529 62.100 -0.361 0.000 1.028 81 T CB -0.502 68.234 68.868 -0.220 0.000 0.976 81 T HN 0.630 nan 8.240 nan 0.000 0.535 82 Y N -0.422 119.921 120.300 0.071 0.000 2.706 82 Y HA 0.416 4.982 4.550 0.026 0.000 0.255 82 Y C 1.668 177.677 175.900 0.182 0.000 1.163 82 Y CA -1.388 56.791 58.100 0.133 0.000 1.174 82 Y CB -0.393 38.154 38.460 0.144 0.000 1.200 82 Y HN 0.410 nan 8.280 nan 0.000 0.544 83 H N -0.305 118.795 119.070 0.050 0.000 2.524 83 H HA -0.015 4.550 4.556 0.014 0.000 0.282 83 H C 0.171 175.534 175.328 0.058 0.000 1.016 83 H CA 0.176 56.245 56.048 0.035 0.000 1.270 83 H CB 0.484 30.232 29.762 -0.023 0.000 1.394 83 H HN 0.283 nan 8.280 nan 0.000 0.568 84 E N 1.242 121.551 120.200 0.182 0.000 2.376 84 E HA -0.025 4.342 4.350 0.028 0.000 0.266 84 E C 1.032 177.694 176.600 0.103 0.000 1.009 84 E CA -0.063 56.409 56.400 0.120 0.000 0.902 84 E CB 0.732 30.490 29.700 0.097 0.000 0.972 84 E HN 0.131 nan 8.360 nan 0.000 0.439 85 K N 2.191 122.635 120.400 0.073 0.000 2.107 85 K HA -0.214 4.123 4.320 0.028 0.000 0.211 85 K C 1.746 178.377 176.600 0.051 0.000 1.049 85 K CA 1.671 57.989 56.287 0.052 0.000 0.927 85 K CB -0.285 32.238 32.500 0.038 0.000 0.714 85 K HN 0.708 nan 8.250 nan 0.000 0.452 86 G N 0.397 109.231 108.800 0.057 0.000 2.679 86 G HA2 -0.094 3.883 3.960 0.028 0.000 0.212 86 G HA3 -0.094 3.883 3.960 0.028 0.000 0.212 86 G C 1.307 176.250 174.900 0.071 0.000 1.137 86 G CA 0.132 45.264 45.100 0.053 0.000 0.787 86 G HN 0.148 nan 8.290 nan 0.000 0.534 87 L N -0.119 121.169 121.223 0.107 0.000 2.638 87 L HA 0.152 4.508 4.340 0.028 0.000 0.232 87 L C 2.461 179.406 176.870 0.125 0.000 1.099 87 L CA -0.128 54.806 54.840 0.157 0.000 0.883 87 L CB 0.370 42.593 42.059 0.274 0.000 1.136 87 L HN 0.009 nan 8.230 nan 0.000 0.492 88 V N 0.546 120.519 119.914 0.098 0.000 2.358 88 V HA -0.286 3.850 4.120 0.028 0.000 0.246 88 V C 2.535 178.639 176.094 0.016 0.000 1.047 88 V CA 1.897 64.245 62.300 0.079 0.000 1.035 88 V CB -0.402 31.461 31.823 0.066 0.000 0.658 88 V HN 0.415 nan 8.190 nan 0.000 0.452 89 K N 0.337 120.730 120.400 -0.012 0.000 2.057 89 K HA -0.133 4.204 4.320 0.028 0.000 0.207 89 K C 2.155 178.703 176.600 -0.087 0.000 1.049 89 K CA 1.615 57.868 56.287 -0.058 0.000 0.931 89 K CB -0.597 31.875 32.500 -0.047 0.000 0.714 89 K HN 0.480 nan 8.250 nan 0.000 0.440 90 G N 0.225 108.986 108.800 -0.064 0.000 2.408 90 G HA2 -0.234 3.743 3.960 0.028 0.000 0.217 90 G HA3 -0.234 3.743 3.960 0.028 0.000 0.217 90 G C 1.539 176.333 174.900 -0.176 0.000 1.150 90 G CA 0.834 45.882 45.100 -0.087 0.000 0.776 90 G HN 0.431 nan 8.290 nan 0.000 0.542 91 A N 0.050 122.726 122.820 -0.240 0.000 1.877 91 A HA -0.144 4.193 4.320 0.028 0.000 0.216 91 A C 2.603 180.020 177.584 -0.277 0.000 1.186 91 A CA 1.854 53.623 52.037 -0.447 0.000 0.620 91 A CB -1.297 17.382 19.000 -0.535 0.000 0.822 91 A HN 0.498 nan 8.150 nan 0.000 0.443 92 C N -0.528 118.646 119.300 -0.210 0.000 2.413 92 C HA -0.155 4.321 4.460 0.028 0.000 0.276 92 C C 2.835 177.640 174.990 -0.308 0.000 1.236 92 C CA 1.649 60.421 59.018 -0.410 0.000 1.735 92 C CB -1.480 25.931 27.740 -0.549 0.000 2.031 92 C HN 0.679 nan 8.230 nan 0.000 0.474 93 Q N 0.111 119.781 119.800 -0.217 0.000 2.124 93 Q HA -0.211 4.146 4.340 0.028 0.000 0.202 93 Q C 2.190 178.111 176.000 -0.133 0.000 0.977 93 Q CA 1.708 57.416 55.803 -0.159 0.000 0.850 93 Q CB -0.247 28.423 28.738 -0.114 0.000 0.901 93 Q HN 0.594 nan 8.270 nan 0.000 0.429 94 K N 0.719 121.031 120.400 -0.146 0.000 2.032 94 K HA -0.119 4.217 4.320 0.028 0.000 0.209 94 K C 1.941 178.494 176.600 -0.078 0.000 1.048 94 K CA 1.958 58.177 56.287 -0.112 0.000 0.927 94 K CB -0.677 31.721 32.500 -0.171 0.000 0.712 94 K HN 0.004 nan 8.250 nan 0.000 0.441 95 T N 1.254 115.742 114.554 -0.111 0.000 2.720 95 T HA -0.084 4.283 4.350 0.028 0.000 0.268 95 T C 1.687 176.343 174.700 -0.073 0.000 1.037 95 T CA 1.601 63.670 62.100 -0.050 0.000 1.144 95 T CB -0.208 68.639 68.868 -0.035 0.000 0.864 95 T HN 0.146 nan 8.240 nan 0.000 0.444 96 L N 0.601 121.750 121.223 -0.124 0.000 2.056 96 L HA -0.091 4.266 4.340 0.028 0.000 0.207 96 L C 2.843 179.666 176.870 -0.078 0.000 1.078 96 L CA 0.989 55.758 54.840 -0.118 0.000 0.749 96 L CB -0.475 41.500 42.059 -0.140 0.000 0.901 96 L HN 0.233 nan 8.230 nan 0.000 0.433 97 S N -0.407 115.255 115.700 -0.062 0.000 2.355 97 S HA -0.172 4.315 4.470 0.028 0.000 0.222 97 S C 1.522 176.110 174.600 -0.020 0.000 1.031 97 S CA 1.315 59.492 58.200 -0.038 0.000 0.993 97 S CB -0.279 62.903 63.200 -0.031 0.000 0.859 97 S HN 0.421 nan 8.310 nan 0.000 0.453 98 D N 1.653 122.050 120.400 -0.005 0.000 2.097 98 D HA -0.013 4.644 4.640 0.028 0.000 0.195 98 D C 1.731 178.033 176.300 0.004 0.000 0.989 98 D CA 0.821 54.831 54.000 0.017 0.000 0.827 98 D CB -0.368 40.464 40.800 0.053 0.000 0.966 98 D HN 0.296 nan 8.370 nan 0.000 0.456 99 L N -0.151 121.064 121.223 -0.013 0.000 2.465 99 L HA 0.005 4.362 4.340 0.028 0.000 0.224 99 L C 0.345 177.189 176.870 -0.043 0.000 1.145 99 L CA 0.263 55.088 54.840 -0.025 0.000 0.834 99 L CB -0.318 41.717 42.059 -0.041 0.000 0.944 99 L HN 0.005 nan 8.230 nan 0.000 0.451 100 K N 0.759 121.133 120.400 -0.044 0.000 3.244 100 K HA -0.162 4.175 4.320 0.028 0.000 0.270 100 K C -0.817 175.739 176.600 -0.074 0.000 1.016 100 K CA 0.350 56.608 56.287 -0.048 0.000 0.754 100 K CB -1.484 30.997 32.500 -0.032 0.000 1.326 100 K HN 0.250 nan 8.250 nan 0.000 0.465 101 L N -0.665 120.498 121.223 -0.100 0.000 2.323 101 L HA 0.378 4.735 4.340 0.028 0.000 0.265 101 L C 0.862 177.657 176.870 -0.125 0.000 1.012 101 L CA -1.019 53.730 54.840 -0.153 0.000 0.820 101 L CB 1.541 43.463 42.059 -0.229 0.000 1.334 101 L HN 0.015 nan 8.230 nan 0.000 0.427 102 D N -0.310 120.020 120.400 -0.117 0.000 2.389 102 D HA 0.090 4.747 4.640 0.028 0.000 0.206 102 D C -0.655 175.675 176.300 0.050 0.000 1.055 102 D CA 0.826 54.814 54.000 -0.021 0.000 0.856 102 D CB 0.656 41.484 40.800 0.048 0.000 0.957 102 D HN 0.431 nan 8.370 nan 0.000 0.509 103 Y N -1.445 118.788 120.300 -0.112 0.000 2.609 103 Y HA 0.549 5.115 4.550 0.027 0.000 0.336 103 Y C -1.586 174.219 175.900 -0.159 0.000 1.129 103 Y CA -1.394 56.620 58.100 -0.143 0.000 1.040 103 Y CB 0.715 39.093 38.460 -0.137 0.000 1.310 103 Y HN -0.363 nan 8.280 nan 0.000 0.460 104 L N 2.805 123.983 121.223 -0.074 0.000 2.322 104 L HA 0.367 4.723 4.340 0.028 0.000 0.279 104 L C 0.410 177.243 176.870 -0.062 0.000 1.036 104 L CA -0.597 54.152 54.840 -0.152 0.000 0.807 104 L CB 1.323 43.301 42.059 -0.134 0.000 1.226 104 L HN 0.830 nan 8.230 nan 0.000 0.433 105 D N 1.486 121.720 120.400 -0.276 0.000 2.224 105 D HA 0.013 4.670 4.640 0.028 0.000 0.205 105 D C -0.038 176.002 176.300 -0.433 0.000 0.965 105 D CA 1.341 55.043 54.000 -0.497 0.000 0.852 105 D CB 0.645 40.626 40.800 -1.365 0.000 0.947 105 D HN 0.101 nan 8.370 nan 0.000 0.494 106 L N -0.157 120.907 121.223 -0.264 0.000 2.526 106 L HA 0.326 4.683 4.340 0.028 0.000 0.263 106 L C -2.045 174.881 176.870 0.093 0.000 0.943 106 L CA -0.888 53.935 54.840 -0.028 0.000 0.859 106 L CB 2.204 44.329 42.059 0.109 0.000 1.313 106 L HN -0.241 nan 8.230 nan 0.000 0.406 107 Y N 4.987 125.247 120.300 -0.067 0.000 2.350 107 Y HA 0.744 5.309 4.550 0.026 0.000 0.338 107 Y C -1.446 174.428 175.900 -0.043 0.000 0.961 107 Y CA -1.003 57.056 58.100 -0.069 0.000 1.100 107 Y CB 1.516 39.920 38.460 -0.094 0.000 1.179 107 Y HN 0.574 nan 8.280 nan 0.000 0.454 108 L N 6.596 127.627 121.223 -0.319 0.000 2.325 108 L HA 0.517 4.874 4.340 0.028 0.000 0.278 108 L C -0.320 176.341 176.870 -0.348 0.000 1.023 108 L CA -1.095 53.592 54.840 -0.255 0.000 0.811 108 L CB 1.910 43.849 42.059 -0.199 0.000 1.249 108 L HN 0.535 nan 8.230 nan 0.000 0.431 109 I N 1.836 122.302 120.570 -0.174 0.000 2.578 109 I HA -0.083 4.104 4.170 0.028 0.000 0.286 109 I C 1.328 177.465 176.117 0.032 0.000 1.126 109 I CA 0.235 61.491 61.300 -0.073 0.000 1.380 109 I CB 0.261 38.289 38.000 0.047 0.000 1.408 109 I HN 0.723 nan 8.210 nan 0.000 0.532 110 H N 5.740 124.788 119.070 -0.036 0.000 2.387 110 H HA -0.058 4.514 4.556 0.027 0.000 0.299 110 H C -0.372 174.808 175.328 -0.247 0.000 1.090 110 H CA 1.093 57.101 56.048 -0.066 0.000 1.332 110 H CB 0.426 30.277 29.762 0.149 0.000 1.386 110 H HN 0.545 nan 8.280 nan 0.000 0.516 111 W N -1.236 120.134 121.300 0.118 0.000 3.127 111 W HA 0.246 4.919 4.660 0.022 0.000 0.330 111 W C -1.852 174.637 176.519 -0.049 0.000 1.187 111 W CA -2.046 55.270 57.345 -0.049 0.000 1.198 111 W CB 1.343 30.580 29.460 -0.372 0.000 1.408 111 W HN -0.178 nan 8.180 nan 0.000 0.529 112 P HA -0.072 nan 4.420 nan 0.000 0.226 112 P C 0.563 177.740 177.300 -0.207 0.000 1.153 112 P CA 1.127 63.976 63.100 -0.418 0.000 0.777 112 P CB 0.015 31.118 31.700 -0.995 0.000 0.794 113 T N -1.831 112.506 114.554 -0.362 0.000 2.780 113 T HA 0.555 4.922 4.350 0.028 0.000 0.294 113 T C 0.663 174.830 174.700 -0.888 0.000 0.949 113 T CA -0.742 60.923 62.100 -0.725 0.000 1.074 113 T CB 1.303 69.523 68.868 -1.079 0.000 0.910 113 T HN 0.010 nan 8.240 nan 0.000 0.501 114 G N 2.822 111.304 108.800 -0.529 0.000 2.370 114 G HA2 0.539 4.516 3.960 0.028 0.000 0.272 114 G HA3 0.539 4.516 3.960 0.028 0.000 0.272 114 G C -0.918 173.950 174.900 -0.054 0.000 1.208 114 G CA -0.561 44.177 45.100 -0.602 0.000 0.856 114 G HN 0.588 nan 8.290 nan 0.000 0.500 115 F N 0.227 119.969 119.950 -0.347 0.000 2.538 115 F HA 0.490 5.029 4.527 0.020 0.000 0.325 115 F C 0.671 176.382 175.800 -0.149 0.000 1.066 115 F CA -2.135 55.742 58.000 -0.205 0.000 0.946 115 F CB 1.892 40.726 39.000 -0.276 0.000 1.199 115 F HN 0.383 nan 8.300 nan 0.000 0.473 116 K N 3.405 123.871 120.400 0.111 0.000 2.484 116 K HA 0.141 4.478 4.320 0.028 0.000 0.280 116 K C -2.535 174.076 176.600 0.018 0.000 1.013 116 K CA -1.051 55.260 56.287 0.040 0.000 1.029 116 K CB 0.332 32.843 32.500 0.020 0.000 0.902 116 K HN 0.185 nan 8.250 nan 0.000 0.481 117 P HA 0.227 nan 4.420 nan 0.000 0.272 117 P C -0.355 176.939 177.300 -0.011 0.000 1.223 117 P CA -0.199 62.876 63.100 -0.042 0.000 0.784 117 P CB 1.169 32.860 31.700 -0.015 0.000 0.923 118 G N 0.622 109.411 108.800 -0.018 0.000 2.343 118 G HA2 0.026 4.002 3.960 0.028 0.000 0.289 118 G HA3 0.026 4.002 3.960 0.028 0.000 0.289 118 G C -0.108 174.812 174.900 0.034 0.000 1.295 118 G CA -0.621 44.490 45.100 0.018 0.000 0.869 118 G HN 0.284 nan 8.290 nan 0.000 0.522 119 K N -0.117 120.302 120.400 0.030 0.000 2.305 119 K HA 0.098 4.435 4.320 0.028 0.000 0.199 119 K C 0.573 177.135 176.600 -0.063 0.000 1.047 119 K CA 0.454 56.748 56.287 0.012 0.000 0.976 119 K CB 0.163 32.661 32.500 -0.003 0.000 0.765 119 K HN 0.451 nan 8.250 nan 0.000 0.474 120 E N 0.723 120.916 120.200 -0.012 0.000 2.257 120 E HA -0.017 4.350 4.350 0.028 0.000 0.278 120 E C 0.163 176.870 176.600 0.179 0.000 1.049 120 E CA -0.334 56.074 56.400 0.013 0.000 0.876 120 E CB 0.455 30.187 29.700 0.055 0.000 1.035 120 E HN 0.038 nan 8.360 nan 0.000 0.419 121 F N 1.608 121.667 119.950 0.182 0.000 2.234 121 F HA -0.060 4.482 4.527 0.025 0.000 0.299 121 F C 0.900 176.834 175.800 0.223 0.000 1.087 121 F CA 0.764 58.897 58.000 0.222 0.000 1.340 121 F CB -0.099 38.867 39.000 -0.058 0.000 1.031 121 F HN 0.355 nan 8.300 nan 0.000 0.500 122 F N 1.475 121.687 119.950 0.437 0.000 2.550 122 F HA 0.339 4.886 4.527 0.032 0.000 0.348 122 F C -2.351 173.462 175.800 0.022 0.000 1.219 122 F CA -2.508 55.610 58.000 0.196 0.000 1.203 122 F CB 0.284 39.371 39.000 0.144 0.000 1.436 122 F HN -0.280 nan 8.300 nan 0.000 0.541 123 P HA 0.231 nan 4.420 nan 0.000 0.276 123 P C -0.671 176.605 177.300 -0.040 0.000 1.243 123 P CA 0.155 63.274 63.100 0.032 0.000 0.768 123 P CB 1.639 33.352 31.700 0.021 0.000 0.856 124 L N 2.663 123.875 121.223 -0.019 0.000 2.341 124 L HA 0.424 4.781 4.340 0.028 0.000 0.267 124 L C 0.761 177.608 176.870 -0.039 0.000 1.009 124 L CA -1.080 53.733 54.840 -0.045 0.000 0.819 124 L CB 1.685 43.725 42.059 -0.032 0.000 1.323 124 L HN 0.355 nan 8.230 nan 0.000 0.425 125 D N -0.753 119.618 120.400 -0.049 0.000 2.451 125 D HA 0.082 4.739 4.640 0.028 0.000 0.259 125 D C 0.500 176.781 176.300 -0.032 0.000 1.201 125 D CA -0.510 53.467 54.000 -0.039 0.000 1.028 125 D CB 0.624 41.398 40.800 -0.044 0.000 1.095 125 D HN 0.506 nan 8.370 nan 0.000 0.539 126 E N -0.993 119.191 120.200 -0.026 0.000 2.333 126 E HA -0.074 4.292 4.350 0.028 0.000 0.198 126 E C 0.988 177.573 176.600 -0.025 0.000 1.007 126 E CA 0.770 57.157 56.400 -0.022 0.000 0.845 126 E CB -0.003 29.686 29.700 -0.018 0.000 0.766 126 E HN 0.266 nan 8.360 nan 0.000 0.507 127 S N -0.936 114.746 115.700 -0.030 0.000 2.577 127 S HA 0.184 4.670 4.470 0.028 0.000 0.219 127 S C 1.115 175.691 174.600 -0.040 0.000 0.962 127 S CA 0.443 58.623 58.200 -0.033 0.000 0.921 127 S CB 0.884 64.063 63.200 -0.034 0.000 0.789 127 S HN 0.489 nan 8.310 nan 0.000 0.497 128 G N 2.262 111.036 108.800 -0.044 0.000 2.141 128 G HA2 -0.208 3.769 3.960 0.028 0.000 0.242 128 G HA3 -0.208 3.769 3.960 0.028 0.000 0.242 128 G C -0.270 174.588 174.900 -0.070 0.000 0.982 128 G CA -0.515 44.553 45.100 -0.053 0.000 0.662 128 G HN 0.468 nan 8.290 nan 0.000 0.527 129 N N 0.175 118.832 118.700 -0.072 0.000 2.514 129 N HA 0.373 5.130 4.740 0.028 0.000 0.277 129 N C 0.453 175.894 175.510 -0.115 0.000 1.126 129 N CA -0.199 52.797 53.050 -0.090 0.000 0.978 129 N CB 2.272 40.711 38.487 -0.080 0.000 1.106 129 N HN 0.148 nan 8.380 nan 0.000 0.461 130 V N 2.339 122.156 119.914 -0.162 0.000 2.763 130 V HA -0.020 4.117 4.120 0.028 0.000 0.306 130 V C -0.018 175.955 176.094 -0.203 0.000 1.059 130 V CA -0.157 61.983 62.300 -0.267 0.000 1.138 130 V CB 0.885 32.392 31.823 -0.527 0.000 0.940 130 V HN 0.316 nan 8.190 nan 0.000 0.489 131 V N 9.613 129.413 119.914 -0.190 0.000 2.389 131 V HA 0.279 4.416 4.120 0.028 0.000 0.264 131 V C -1.981 174.074 176.094 -0.065 0.000 1.049 131 V CA -1.413 60.822 62.300 -0.108 0.000 0.932 131 V CB 0.820 32.603 31.823 -0.068 0.000 1.011 131 V HN 0.840 nan 8.190 nan 0.000 0.475 132 P HA 0.208 nan 4.420 nan 0.000 0.272 132 P C -0.231 177.085 177.300 0.027 0.000 1.240 132 P CA -0.131 62.967 63.100 -0.003 0.000 0.791 132 P CB 0.594 32.099 31.700 -0.325 0.000 0.978 133 S N -0.640 115.111 115.700 0.084 0.000 2.638 133 S HA 0.399 4.886 4.470 0.028 0.000 0.298 133 S C 0.242 174.860 174.600 0.030 0.000 1.111 133 S CA -0.562 57.664 58.200 0.043 0.000 1.027 133 S CB 0.853 64.079 63.200 0.042 0.000 1.064 133 S HN 0.449 nan 8.310 nan 0.000 0.525 134 D N -0.007 120.406 120.400 0.021 0.000 2.370 134 D HA 0.092 4.748 4.640 0.028 0.000 0.230 134 D C 0.783 177.108 176.300 0.040 0.000 1.143 134 D CA -0.230 53.779 54.000 0.015 0.000 0.834 134 D CB -0.878 39.924 40.800 0.004 0.000 0.944 134 D HN 0.627 nan 8.370 nan 0.000 0.504 135 T N -1.174 113.421 114.554 0.069 0.000 2.899 135 T HA 0.384 4.751 4.350 0.028 0.000 0.295 135 T C 0.179 174.941 174.700 0.104 0.000 1.033 135 T CA -0.955 61.200 62.100 0.092 0.000 1.084 135 T CB 1.045 69.994 68.868 0.135 0.000 0.979 135 T HN 0.295 nan 8.240 nan 0.000 0.532 136 N N 1.180 119.934 118.700 0.090 0.000 2.362 136 N HA 0.416 5.173 4.740 0.028 0.000 0.299 136 N C 0.854 176.419 175.510 0.092 0.000 1.170 136 N CA -1.171 51.928 53.050 0.082 0.000 0.825 136 N CB 0.745 39.264 38.487 0.052 0.000 1.299 136 N HN 0.505 nan 8.380 nan 0.000 0.502 137 I N 0.005 120.622 120.570 0.077 0.000 2.143 137 I HA -0.359 3.828 4.170 0.028 0.000 0.245 137 I C 1.679 177.888 176.117 0.153 0.000 1.068 137 I CA 1.532 62.893 61.300 0.103 0.000 1.326 137 I CB -0.278 37.751 38.000 0.047 0.000 1.028 137 I HN 0.550 nan 8.210 nan 0.000 0.412 138 L N -0.324 120.971 121.223 0.121 0.000 2.056 138 L HA -0.197 4.160 4.340 0.028 0.000 0.207 138 L C 2.088 179.059 176.870 0.167 0.000 1.078 138 L CA 1.144 56.075 54.840 0.152 0.000 0.749 138 L CB -0.777 41.338 42.059 0.092 0.000 0.901 138 L HN 0.254 nan 8.230 nan 0.000 0.433 139 D N -0.415 120.053 120.400 0.113 0.000 2.144 139 D HA -0.122 4.534 4.640 0.028 0.000 0.200 139 D C 2.187 178.536 176.300 0.082 0.000 0.978 139 D CA 1.413 55.465 54.000 0.087 0.000 0.833 139 D CB -0.165 40.675 40.800 0.066 0.000 0.961 139 D HN 0.240 nan 8.370 nan 0.000 0.470 140 T N 0.216 114.822 114.554 0.087 0.000 2.746 140 T HA -0.173 4.194 4.350 0.028 0.000 0.267 140 T C 1.672 176.418 174.700 0.078 0.000 1.039 140 T CA 0.722 62.843 62.100 0.035 0.000 1.142 140 T CB -0.347 68.474 68.868 -0.078 0.000 0.866 140 T HN 0.377 nan 8.240 nan 0.000 0.444 141 W N 1.833 123.122 121.300 -0.019 0.000 2.338 141 W HA -0.170 4.500 4.660 0.017 0.000 0.304 141 W C 2.556 179.083 176.519 0.014 0.000 1.212 141 W CA 1.167 58.510 57.345 -0.004 0.000 1.264 141 W CB -0.319 29.148 29.460 0.012 0.000 1.142 141 W HN 0.302 nan 8.180 nan 0.000 0.512 142 A N 0.578 123.414 122.820 0.026 0.000 1.972 142 A HA -0.065 4.272 4.320 0.028 0.000 0.219 142 A C 2.062 179.576 177.584 -0.117 0.000 1.169 142 A CA 2.206 54.206 52.037 -0.062 0.000 0.635 142 A CB -1.128 17.883 19.000 0.018 0.000 0.810 142 A HN 0.303 nan 8.150 nan 0.000 0.446 143 A N -0.834 121.935 122.820 -0.085 0.000 1.929 143 A HA -0.043 4.294 4.320 0.028 0.000 0.216 143 A C 2.141 179.640 177.584 -0.142 0.000 1.176 143 A CA 1.664 53.654 52.037 -0.078 0.000 0.628 143 A CB -0.426 18.558 19.000 -0.027 0.000 0.816 143 A HN 0.424 nan 8.150 nan 0.000 0.444 144 M N -0.198 119.246 119.600 -0.259 0.000 2.117 144 M HA -0.141 4.355 4.480 0.028 0.000 0.262 144 M C 1.831 177.898 176.300 -0.389 0.000 1.065 144 M CA 1.445 56.534 55.300 -0.352 0.000 1.114 144 M CB -1.469 30.757 32.600 -0.623 0.000 1.361 144 M HN 0.531 nan 8.290 nan 0.000 0.408 145 E N 0.295 120.214 120.200 -0.468 0.000 2.118 145 E HA -0.203 4.164 4.350 0.028 0.000 0.195 145 E C 1.866 178.435 176.600 -0.053 0.000 0.992 145 E CA 1.121 57.407 56.400 -0.191 0.000 0.804 145 E CB -0.147 29.473 29.700 -0.134 0.000 0.741 145 E HN 0.611 nan 8.360 nan 0.000 0.458 146 E N 0.623 120.771 120.200 -0.087 0.000 2.150 146 E HA -0.157 4.209 4.350 0.028 0.000 0.193 146 E C 2.157 178.719 176.600 -0.063 0.000 0.985 146 E CA 0.617 56.989 56.400 -0.048 0.000 0.814 146 E CB -0.076 29.596 29.700 -0.047 0.000 0.752 146 E HN 0.286 nan 8.360 nan 0.000 0.466 147 L N 0.564 121.729 121.223 -0.097 0.000 2.083 147 L HA -0.170 4.186 4.340 0.028 0.000 0.209 147 L C 2.447 179.241 176.870 -0.126 0.000 1.083 147 L CA 0.661 55.434 54.840 -0.112 0.000 0.752 147 L CB -0.477 41.509 42.059 -0.122 0.000 0.899 147 L HN 0.041 nan 8.230 nan 0.000 0.433 148 V N -0.348 119.476 119.914 -0.150 0.000 2.343 148 V HA -0.271 3.866 4.120 0.028 0.000 0.247 148 V C 1.830 177.845 176.094 -0.132 0.000 1.051 148 V CA 1.823 63.999 62.300 -0.207 0.000 1.036 148 V CB -0.497 31.073 31.823 -0.422 0.000 0.654 148 V HN 0.437 nan 8.190 nan 0.000 0.451 149 D N -0.276 120.096 120.400 -0.046 0.000 2.363 149 D HA -0.061 4.596 4.640 0.028 0.000 0.220 149 D C 1.816 178.096 176.300 -0.034 0.000 0.994 149 D CA 0.609 54.608 54.000 -0.002 0.000 0.890 149 D CB 0.070 40.903 40.800 0.056 0.000 0.906 149 D HN 0.600 nan 8.370 nan 0.000 0.530 150 E N -0.563 119.603 120.200 -0.057 0.000 2.481 150 E HA 0.235 4.602 4.350 0.028 0.000 0.198 150 E C 1.141 177.697 176.600 -0.073 0.000 1.027 150 E CA 0.142 56.506 56.400 -0.059 0.000 0.900 150 E CB 0.789 30.453 29.700 -0.060 0.000 0.993 150 E HN 0.140 nan 8.360 nan 0.000 0.482 151 G N 1.586 110.330 108.800 -0.093 0.000 2.143 151 G HA2 -0.307 3.670 3.960 0.028 0.000 0.248 151 G HA3 -0.307 3.670 3.960 0.028 0.000 0.248 151 G C 0.833 175.677 174.900 -0.094 0.000 0.991 151 G CA 0.343 45.377 45.100 -0.109 0.000 0.689 151 G HN 0.293 nan 8.290 nan 0.000 0.522 152 L N -0.607 120.558 121.223 -0.097 0.000 2.240 152 L HA 0.269 4.626 4.340 0.028 0.000 0.211 152 L C 1.418 178.233 176.870 -0.092 0.000 1.106 152 L CA 1.443 56.225 54.840 -0.097 0.000 0.793 152 L CB -0.022 41.949 42.059 -0.145 0.000 0.927 152 L HN 0.571 nan 8.230 nan 0.000 0.446 153 V N -4.970 114.876 119.914 -0.113 0.000 2.888 153 V HA 0.389 4.526 4.120 0.028 0.000 0.309 153 V C 0.327 176.344 176.094 -0.128 0.000 1.114 153 V CA -0.921 61.320 62.300 -0.098 0.000 0.940 153 V CB 2.250 34.005 31.823 -0.113 0.000 1.021 153 V HN -0.105 nan 8.190 nan 0.000 0.426 154 K N 2.294 122.629 120.400 -0.108 0.000 2.243 154 K HA 0.551 4.888 4.320 0.028 0.000 0.201 154 K C 0.601 177.113 176.600 -0.148 0.000 1.051 154 K CA 1.403 57.596 56.287 -0.157 0.000 0.970 154 K CB 0.570 32.982 32.500 -0.148 0.000 0.755 154 K HN 1.186 nan 8.250 nan 0.000 0.465 155 A N 1.150 123.907 122.820 -0.104 0.000 2.549 155 A HA 0.668 5.005 4.320 0.028 0.000 0.297 155 A C -0.801 176.770 177.584 -0.021 0.000 1.061 155 A CA -0.903 51.100 52.037 -0.057 0.000 0.690 155 A CB 1.170 20.188 19.000 0.031 0.000 1.287 155 A HN 0.169 nan 8.150 nan 0.000 0.402 156 I N -0.786 119.786 120.570 0.002 0.000 2.740 156 I HA 1.013 5.200 4.170 0.028 0.000 0.303 156 I C 0.195 176.444 176.117 0.221 0.000 1.044 156 I CA -0.807 60.514 61.300 0.035 0.000 1.064 156 I CB 2.322 40.196 38.000 -0.211 0.000 1.249 156 I HN 0.948 nan 8.210 nan 0.000 0.433 157 G N 3.642 112.578 108.800 0.227 0.000 2.634 157 G HA2 0.681 4.657 3.960 0.028 0.000 0.309 157 G HA3 0.681 4.657 3.960 0.028 0.000 0.309 157 G C -1.327 173.587 174.900 0.024 0.000 1.299 157 G CA -0.778 44.423 45.100 0.169 0.000 0.798 157 G HN 0.989 nan 8.290 nan 0.000 0.490 158 I N -2.855 117.577 120.570 -0.230 0.000 3.145 158 I HA 0.903 5.089 4.170 0.028 0.000 0.313 158 I C -0.959 174.966 176.117 -0.319 0.000 1.122 158 I CA -1.099 59.879 61.300 -0.536 0.000 0.987 158 I CB 2.214 39.398 38.000 -1.360 0.000 1.236 158 I HN 0.638 nan 8.210 nan 0.000 0.453 159 S N 2.098 117.672 115.700 -0.210 0.000 2.546 159 S HA 0.424 4.911 4.470 0.028 0.000 0.272 159 S C -0.333 174.291 174.600 0.040 0.000 1.140 159 S CA -0.467 57.694 58.200 -0.065 0.000 0.920 159 S CB 0.787 63.911 63.200 -0.125 0.000 1.083 159 S HN 0.923 nan 8.310 nan 0.000 0.476 160 N N 1.328 120.045 118.700 0.029 0.000 2.741 160 N HA -0.149 4.608 4.740 0.028 0.000 0.250 160 N C -1.205 174.388 175.510 0.139 0.000 1.115 160 N CA 0.832 53.899 53.050 0.027 0.000 0.724 160 N CB -1.401 36.807 38.487 -0.465 0.000 1.090 160 N HN 0.447 nan 8.380 nan 0.000 0.558 161 F N 1.862 121.765 119.950 -0.078 0.000 2.404 161 F HA 0.267 4.810 4.527 0.026 0.000 0.345 161 F C 1.401 177.178 175.800 -0.038 0.000 1.110 161 F CA -1.215 56.732 58.000 -0.088 0.000 1.130 161 F CB 0.672 39.615 39.000 -0.095 0.000 1.129 161 F HN 0.077 nan 8.300 nan 0.000 0.500 162 N N 2.012 120.726 118.700 0.024 0.000 2.379 162 N HA 0.005 4.762 4.740 0.028 0.000 0.260 162 N C 1.272 176.746 175.510 -0.060 0.000 1.254 162 N CA -0.118 52.940 53.050 0.013 0.000 0.958 162 N CB -0.077 38.375 38.487 -0.059 0.000 1.208 162 N HN 0.674 nan 8.380 nan 0.000 0.532 163 H N -0.341 118.551 119.070 -0.298 0.000 2.421 163 H HA -0.029 4.546 4.556 0.031 0.000 0.298 163 H C 1.268 176.310 175.328 -0.477 0.000 1.087 163 H CA 1.254 57.002 56.048 -0.500 0.000 1.330 163 H CB -0.233 28.899 29.762 -1.051 0.000 1.388 163 H HN 0.492 nan 8.280 nan 0.000 0.526 164 L N 0.426 121.004 121.223 -1.075 0.000 2.141 164 L HA -0.135 4.222 4.340 0.028 0.000 0.209 164 L C 2.817 179.480 176.870 -0.346 0.000 1.094 164 L CA 1.110 55.502 54.840 -0.746 0.000 0.763 164 L CB -0.333 41.348 42.059 -0.630 0.000 0.908 164 L HN 0.307 nan 8.230 nan 0.000 0.437 165 Q N -0.657 118.993 119.800 -0.249 0.000 2.083 165 Q HA -0.122 4.234 4.340 0.028 0.000 0.198 165 Q C 2.383 178.419 176.000 0.060 0.000 0.969 165 Q CA 1.042 56.773 55.803 -0.120 0.000 0.838 165 Q CB -0.046 28.545 28.738 -0.245 0.000 0.900 165 Q HN 0.305 nan 8.270 nan 0.000 0.436 166 V N 1.517 121.487 119.914 0.093 0.000 2.255 166 V HA -0.316 3.821 4.120 0.028 0.000 0.247 166 V C 2.237 178.367 176.094 0.060 0.000 1.051 166 V CA 2.266 64.629 62.300 0.106 0.000 1.018 166 V CB -0.636 31.321 31.823 0.224 0.000 0.641 166 V HN 0.447 nan 8.190 nan 0.000 0.445 167 E N -0.566 119.664 120.200 0.050 0.000 2.118 167 E HA -0.267 4.100 4.350 0.028 0.000 0.195 167 E C 2.306 178.892 176.600 -0.024 0.000 0.992 167 E CA 1.530 57.957 56.400 0.046 0.000 0.804 167 E CB -0.098 29.564 29.700 -0.063 0.000 0.741 167 E HN 0.385 nan 8.360 nan 0.000 0.458 168 M N 0.350 119.913 119.600 -0.061 0.000 2.108 168 M HA -0.170 4.327 4.480 0.028 0.000 0.261 168 M C 2.321 178.585 176.300 -0.059 0.000 1.066 168 M CA 1.297 56.564 55.300 -0.056 0.000 1.107 168 M CB -0.617 31.948 32.600 -0.059 0.000 1.356 168 M HN 0.272 nan 8.290 nan 0.000 0.406 169 I N -0.383 120.126 120.570 -0.101 0.000 2.353 169 I HA -0.272 3.915 4.170 0.028 0.000 0.248 169 I C 2.234 178.242 176.117 -0.182 0.000 1.119 169 I CA 0.781 61.945 61.300 -0.226 0.000 1.417 169 I CB -0.285 37.405 38.000 -0.517 0.000 1.078 169 I HN 0.212 nan 8.210 nan 0.000 0.421 170 L N 0.607 121.759 121.223 -0.119 0.000 2.141 170 L HA -0.161 4.195 4.340 0.028 0.000 0.209 170 L C 1.468 178.319 176.870 -0.031 0.000 1.094 170 L CA 1.026 55.824 54.840 -0.070 0.000 0.763 170 L CB -0.514 41.531 42.059 -0.024 0.000 0.908 170 L HN 0.325 nan 8.230 nan 0.000 0.437 171 N N 0.072 118.759 118.700 -0.022 0.000 2.322 171 N HA -0.015 4.741 4.740 0.028 0.000 0.194 171 N C 0.396 175.901 175.510 -0.009 0.000 1.126 171 N CA 0.201 53.246 53.050 -0.009 0.000 0.845 171 N CB 0.018 38.502 38.487 -0.005 0.000 0.976 171 N HN 0.253 nan 8.380 nan 0.000 0.475 172 K N 2.325 122.716 120.400 -0.015 0.000 2.484 172 K HA 0.065 4.402 4.320 0.028 0.000 0.280 172 K C -2.430 174.183 176.600 0.022 0.000 1.013 172 K CA -1.106 55.187 56.287 0.010 0.000 1.029 172 K CB 0.450 32.972 32.500 0.037 0.000 0.902 172 K HN -0.118 nan 8.250 nan 0.000 0.481 173 P HA 0.029 nan 4.420 nan 0.000 0.263 173 P C 0.013 177.328 177.300 0.023 0.000 1.195 173 P CA 0.612 63.723 63.100 0.018 0.000 0.762 173 P CB 0.756 32.465 31.700 0.015 0.000 0.799 174 G N 2.344 111.151 108.800 0.013 0.000 2.153 174 G HA2 -0.278 3.699 3.960 0.028 0.000 0.252 174 G HA3 -0.278 3.699 3.960 0.028 0.000 0.252 174 G C 0.005 174.910 174.900 0.009 0.000 0.994 174 G CA -0.354 44.749 45.100 0.004 0.000 0.698 174 G HN 0.608 nan 8.290 nan 0.000 0.521 175 L N 0.137 121.378 121.223 0.031 0.000 2.640 175 L HA 0.345 4.701 4.340 0.028 0.000 0.280 175 L C 1.477 178.345 176.870 -0.005 0.000 1.229 175 L CA 1.869 56.750 54.840 0.067 0.000 0.919 175 L CB 0.505 42.601 42.059 0.061 0.000 1.168 175 L HN 0.319 nan 8.230 nan 0.000 0.496 176 K N 3.572 123.939 120.400 -0.054 0.000 2.214 176 K HA 0.105 4.442 4.320 0.028 0.000 0.201 176 K C -0.608 175.703 176.600 -0.481 0.000 1.049 176 K CA 0.312 56.389 56.287 -0.349 0.000 0.978 176 K CB 0.277 32.447 32.500 -0.550 0.000 0.842 176 K HN 0.573 nan 8.250 nan 0.000 0.474 177 Y N 1.587 121.989 120.300 0.169 0.000 2.361 177 Y HA 0.348 4.914 4.550 0.026 0.000 0.337 177 Y C -0.594 175.518 175.900 0.354 0.000 0.965 177 Y CA -1.233 56.980 58.100 0.188 0.000 1.091 177 Y CB 1.536 40.061 38.460 0.108 0.000 1.182 177 Y HN -0.221 nan 8.280 nan 0.000 0.450 178 K N 4.105 124.716 120.400 0.351 0.000 2.319 178 K HA 0.244 4.580 4.320 0.028 0.000 0.265 178 K C -2.515 174.257 176.600 0.286 0.000 1.000 178 K CA -1.598 54.813 56.287 0.207 0.000 0.943 178 K CB 0.118 32.668 32.500 0.083 0.000 0.950 178 K HN 0.302 nan 8.250 nan 0.000 0.485 179 P HA -0.042 nan 4.420 nan 0.000 0.268 179 P C -0.429 176.906 177.300 0.059 0.000 1.204 179 P CA 0.219 63.356 63.100 0.061 0.000 0.768 179 P CB 0.928 32.442 31.700 -0.310 0.000 0.842 180 A N 3.229 126.113 122.820 0.106 0.000 1.975 180 A HA 0.153 4.489 4.320 0.028 0.000 0.215 180 A C 0.666 178.264 177.584 0.023 0.000 1.170 180 A CA 1.277 53.351 52.037 0.062 0.000 0.656 180 A CB -0.029 19.023 19.000 0.086 0.000 0.821 180 A HN 0.425 nan 8.150 nan 0.000 0.449 181 V N -0.072 119.851 119.914 0.015 0.000 2.888 181 V HA 0.310 4.447 4.120 0.028 0.000 0.309 181 V C -0.941 175.121 176.094 -0.053 0.000 1.114 181 V CA -0.919 61.377 62.300 -0.007 0.000 0.940 181 V CB 1.940 33.779 31.823 0.026 0.000 1.021 181 V HN 0.492 nan 8.190 nan 0.000 0.426 182 N N 2.569 121.240 118.700 -0.048 0.000 2.483 182 N HA 0.350 5.106 4.740 0.028 0.000 0.267 182 N C -0.853 174.650 175.510 -0.011 0.000 0.998 182 N CA -0.450 52.565 53.050 -0.059 0.000 0.918 182 N CB 1.563 40.026 38.487 -0.040 0.000 1.215 182 N HN 0.796 nan 8.380 nan 0.000 0.500 183 Q N 5.488 125.290 119.800 0.004 0.000 2.322 183 Q HA 0.390 4.746 4.340 0.028 0.000 0.256 183 Q C -0.704 175.349 176.000 0.089 0.000 0.960 183 Q CA -0.434 55.413 55.803 0.074 0.000 0.934 183 Q CB 0.619 29.422 28.738 0.110 0.000 1.200 183 Q HN 0.654 nan 8.270 nan 0.000 0.435 184 I N -0.393 120.165 120.570 -0.021 0.000 3.074 184 I HA 0.545 4.732 4.170 0.028 0.000 0.310 184 I C -0.674 174.967 176.117 -0.792 0.000 1.153 184 I CA -1.263 59.887 61.300 -0.250 0.000 0.993 184 I CB 2.050 39.975 38.000 -0.123 0.000 1.237 184 I HN 0.484 nan 8.210 nan 0.000 0.443 185 E N 2.074 121.533 120.200 -1.234 0.000 2.376 185 E HA 0.296 4.662 4.350 0.028 0.000 0.266 185 E C -1.522 174.767 176.600 -0.517 0.000 1.009 185 E CA -0.151 55.587 56.400 -1.104 0.000 0.902 185 E CB 1.021 30.338 29.700 -0.640 0.000 0.972 185 E HN 0.719 nan 8.360 nan 0.000 0.439 186 C N 7.037 126.128 119.300 -0.349 0.000 2.947 186 C HA 0.476 4.953 4.460 0.028 0.000 0.401 186 C C -1.487 173.435 174.990 -0.112 0.000 1.019 186 C CA -0.339 58.501 59.018 -0.297 0.000 1.230 186 C CB 0.287 27.913 27.740 -0.190 0.000 1.644 186 C HN 0.981 nan 8.230 nan 0.000 0.523 187 H N 2.443 121.584 119.070 0.119 0.000 2.932 187 H HA 0.351 4.924 4.556 0.028 0.000 0.307 187 H C -2.875 172.610 175.328 0.261 0.000 1.391 187 H CA -1.165 55.004 56.048 0.202 0.000 1.130 187 H CB 0.662 30.521 29.762 0.161 0.000 1.836 187 H HN 0.093 nan 8.280 nan 0.000 0.522 188 P HA -0.124 nan 4.420 nan 0.000 0.221 188 P C 0.552 178.068 177.300 0.359 0.000 1.145 188 P CA 1.369 64.621 63.100 0.253 0.000 0.795 188 P CB -0.105 31.571 31.700 -0.040 0.000 0.775 189 Y N -1.874 118.727 120.300 0.501 0.000 2.546 189 Y HA 0.294 4.861 4.550 0.027 0.000 0.287 189 Y C 1.056 177.195 175.900 0.397 0.000 1.158 189 Y CA -0.381 57.989 58.100 0.451 0.000 1.307 189 Y CB -0.382 38.365 38.460 0.479 0.000 1.036 189 Y HN -0.109 nan 8.280 nan 0.000 0.532 190 L N 0.253 121.672 121.223 0.326 0.000 2.457 190 L HA 0.279 4.635 4.340 0.028 0.000 0.259 190 L C 0.858 177.682 176.870 -0.077 0.000 1.377 190 L CA 0.073 54.920 54.840 0.012 0.000 0.887 190 L CB 0.216 42.143 42.059 -0.220 0.000 1.085 190 L HN 0.066 nan 8.230 nan 0.000 0.509 191 T N -2.083 112.496 114.554 0.041 0.000 3.014 191 T HA 0.004 4.371 4.350 0.028 0.000 0.263 191 T C 0.674 175.351 174.700 -0.038 0.000 1.078 191 T CA 0.600 62.726 62.100 0.043 0.000 1.135 191 T CB -0.151 68.785 68.868 0.113 0.000 0.895 191 T HN 0.541 nan 8.240 nan 0.000 0.480 192 Q N 0.128 119.902 119.800 -0.043 0.000 2.475 192 Q HA -0.222 4.135 4.340 0.028 0.000 0.280 192 Q C 0.555 176.514 176.000 -0.069 0.000 1.234 192 Q CA 0.925 56.696 55.803 -0.054 0.000 0.873 192 Q CB -1.835 26.862 28.738 -0.069 0.000 1.256 192 Q HN 0.679 nan 8.270 nan 0.000 0.475 193 E N 0.531 120.682 120.200 -0.082 0.000 2.118 193 E HA -0.175 4.192 4.350 0.028 0.000 0.195 193 E C 1.778 178.289 176.600 -0.149 0.000 0.992 193 E CA 1.630 57.970 56.400 -0.101 0.000 0.804 193 E CB 0.042 29.686 29.700 -0.094 0.000 0.741 193 E HN 0.228 nan 8.360 nan 0.000 0.458 194 K N -0.023 120.216 120.400 -0.269 0.000 2.076 194 K HA -0.015 4.322 4.320 0.028 0.000 0.204 194 K C 1.781 178.235 176.600 -0.243 0.000 1.051 194 K CA 0.403 56.386 56.287 -0.506 0.000 0.949 194 K CB -0.250 31.511 32.500 -1.231 0.000 0.726 194 K HN 0.045 nan 8.250 nan 0.000 0.443 195 L N 0.803 122.024 121.223 -0.004 0.000 2.056 195 L HA -0.023 4.334 4.340 0.028 0.000 0.207 195 L C 1.750 178.739 176.870 0.199 0.000 1.078 195 L CA 1.562 56.599 54.840 0.329 0.000 0.749 195 L CB -0.304 41.950 42.059 0.324 0.000 0.901 195 L HN 0.209 nan 8.230 nan 0.000 0.433 196 I N -0.930 119.678 120.570 0.063 0.000 2.179 196 I HA -0.292 3.895 4.170 0.028 0.000 0.242 196 I C 2.565 178.697 176.117 0.026 0.000 1.088 196 I CA 1.337 62.650 61.300 0.022 0.000 1.357 196 I CB -0.483 37.492 38.000 -0.042 0.000 1.051 196 I HN 0.435 nan 8.210 nan 0.000 0.409 197 Q N 0.421 120.230 119.800 0.014 0.000 2.084 197 Q HA -0.265 4.092 4.340 0.028 0.000 0.202 197 Q C 2.212 178.252 176.000 0.067 0.000 0.978 197 Q CA 1.930 57.740 55.803 0.012 0.000 0.844 197 Q CB -0.368 28.361 28.738 -0.015 0.000 0.898 197 Q HN 0.537 nan 8.270 nan 0.000 0.426 198 Y N 0.508 120.834 120.300 0.045 0.000 2.070 198 Y HA -0.302 4.264 4.550 0.027 0.000 0.280 198 Y C 2.583 178.521 175.900 0.064 0.000 1.148 198 Y CA 2.003 60.162 58.100 0.099 0.000 1.125 198 Y CB -0.764 37.838 38.460 0.236 0.000 0.975 198 Y HN 0.212 nan 8.280 nan 0.000 0.492 199 C N 0.657 119.999 119.300 0.070 0.000 2.413 199 C HA -0.247 4.229 4.460 0.028 0.000 0.276 199 C C 2.636 177.551 174.990 -0.124 0.000 1.236 199 C CA 1.629 60.607 59.018 -0.067 0.000 1.735 199 C CB -1.277 26.488 27.740 0.041 0.000 2.031 199 C HN 0.648 nan 8.230 nan 0.000 0.474 200 Q N 0.905 120.661 119.800 -0.074 0.000 2.170 200 Q HA -0.160 4.197 4.340 0.028 0.000 0.203 200 Q C 2.333 178.274 176.000 -0.099 0.000 0.976 200 Q CA 1.871 57.628 55.803 -0.077 0.000 0.858 200 Q CB -0.347 28.357 28.738 -0.057 0.000 0.907 200 Q HN 0.866 nan 8.270 nan 0.000 0.433 201 S N 0.413 116.039 115.700 -0.123 0.000 2.447 201 S HA -0.054 4.433 4.470 0.028 0.000 0.233 201 S C 1.496 175.998 174.600 -0.163 0.000 1.006 201 S CA 0.678 58.804 58.200 -0.124 0.000 0.957 201 S CB 0.113 63.251 63.200 -0.104 0.000 0.773 201 S HN 0.124 nan 8.310 nan 0.000 0.507 202 K N 0.718 120.977 120.400 -0.236 0.000 2.372 202 K HA 0.299 4.636 4.320 0.028 0.000 0.200 202 K C 1.237 177.758 176.600 -0.132 0.000 1.022 202 K CA 0.515 56.671 56.287 -0.219 0.000 1.125 202 K CB -0.110 32.193 32.500 -0.327 0.000 0.855 202 K HN 0.552 nan 8.250 nan 0.000 0.524 203 G N 2.091 110.829 108.800 -0.104 0.000 2.160 203 G HA2 -0.263 3.714 3.960 0.028 0.000 0.251 203 G HA3 -0.263 3.714 3.960 0.028 0.000 0.251 203 G C 0.073 174.938 174.900 -0.057 0.000 1.008 203 G CA -0.031 45.029 45.100 -0.066 0.000 0.724 203 G HN 0.316 nan 8.290 nan 0.000 0.514 204 I N 0.813 121.338 120.570 -0.076 0.000 2.342 204 I HA 0.334 4.521 4.170 0.028 0.000 0.291 204 I C 0.851 176.939 176.117 -0.049 0.000 1.010 204 I CA -0.930 60.334 61.300 -0.060 0.000 1.308 204 I CB 1.547 39.501 38.000 -0.078 0.000 1.400 204 I HN -0.119 nan 8.210 nan 0.000 0.488 205 V N 7.616 127.508 119.914 -0.036 0.000 2.583 205 V HA 0.178 4.314 4.120 0.028 0.000 0.287 205 V C 0.256 176.333 176.094 -0.028 0.000 1.051 205 V CA -0.430 61.849 62.300 -0.036 0.000 1.010 205 V CB 1.614 33.413 31.823 -0.040 0.000 0.988 205 V HN 0.373 nan 8.190 nan 0.000 0.478 206 V N 4.103 123.998 119.914 -0.030 0.000 2.435 206 V HA 0.405 4.542 4.120 0.028 0.000 0.290 206 V C 0.292 176.379 176.094 -0.011 0.000 1.030 206 V CA -0.344 61.943 62.300 -0.021 0.000 0.881 206 V CB 1.994 33.799 31.823 -0.030 0.000 0.983 206 V HN 0.963 nan 8.190 nan 0.000 0.445 207 T N 4.215 118.780 114.554 0.018 0.000 2.771 207 T HA 0.620 4.987 4.350 0.028 0.000 0.281 207 T C 0.071 174.801 174.700 0.051 0.000 0.982 207 T CA -0.242 61.893 62.100 0.059 0.000 0.978 207 T CB 1.439 70.381 68.868 0.124 0.000 0.930 207 T HN 0.880 nan 8.240 nan 0.000 0.447 208 A N 3.803 126.649 122.820 0.043 0.000 2.269 208 A HA 0.632 4.968 4.320 0.028 0.000 0.302 208 A C -0.408 177.266 177.584 0.149 0.000 1.266 208 A CA -0.678 51.374 52.037 0.024 0.000 0.894 208 A CB -0.190 18.804 19.000 -0.010 0.000 1.147 208 A HN 0.813 nan 8.150 nan 0.000 0.537 209 Y N 1.064 121.430 120.300 0.110 0.000 2.519 209 Y HA 0.576 5.141 4.550 0.027 0.000 0.324 209 Y C 0.553 176.589 175.900 0.227 0.000 1.214 209 Y CA -1.496 56.703 58.100 0.165 0.000 1.260 209 Y CB 0.327 38.889 38.460 0.170 0.000 1.311 209 Y HN 0.792 nan 8.280 nan 0.000 0.505 210 S N 1.248 117.308 115.700 0.600 0.000 3.559 210 S HA -0.129 4.358 4.470 0.028 0.000 0.369 210 S C -1.798 173.029 174.600 0.378 0.000 0.987 210 S CA 0.663 59.154 58.200 0.484 0.000 1.187 210 S CB -1.374 62.191 63.200 0.609 0.000 0.914 210 S HN 0.852 nan 8.310 nan 0.000 0.480 211 P HA 0.003 nan 4.420 nan 0.000 0.226 211 P C 0.937 178.347 177.300 0.184 0.000 1.153 211 P CA 0.735 63.982 63.100 0.246 0.000 0.777 211 P CB 0.014 31.822 31.700 0.180 0.000 0.794 212 L N -1.753 119.552 121.223 0.138 0.000 2.607 212 L HA 0.368 4.725 4.340 0.028 0.000 0.228 212 L C 1.397 178.291 176.870 0.040 0.000 1.123 212 L CA 0.493 55.375 54.840 0.070 0.000 0.890 212 L CB -0.752 41.343 42.059 0.061 0.000 1.103 212 L HN 0.048 nan 8.230 nan 0.000 0.468 213 G N 0.086 108.921 108.800 0.058 0.000 2.137 213 G HA2 -0.333 3.644 3.960 0.028 0.000 0.237 213 G HA3 -0.333 3.644 3.960 0.028 0.000 0.237 213 G C 0.505 175.516 174.900 0.185 0.000 1.002 213 G CA 0.368 45.523 45.100 0.092 0.000 0.702 213 G HN 0.315 nan 8.290 nan 0.000 0.515 214 S N -0.310 115.469 115.700 0.131 0.000 3.405 214 S HA -0.150 4.336 4.470 0.028 0.000 0.373 214 S C 0.175 174.761 174.600 -0.023 0.000 0.939 214 S CA 1.083 59.312 58.200 0.048 0.000 1.295 214 S CB -0.280 62.990 63.200 0.117 0.000 0.919 214 S HN 0.662 nan 8.310 nan 0.000 0.535 215 P HA -0.084 nan 4.420 nan 0.000 0.223 215 P C 0.746 177.973 177.300 -0.121 0.000 1.144 215 P CA 1.471 64.546 63.100 -0.041 0.000 0.783 215 P CB -0.147 31.534 31.700 -0.033 0.000 0.771 216 D N -0.497 119.783 120.400 -0.200 0.000 2.342 216 D HA -0.037 4.620 4.640 0.028 0.000 0.221 216 D C 0.608 176.645 176.300 -0.439 0.000 1.101 216 D CA -0.344 53.492 54.000 -0.274 0.000 0.837 216 D CB -0.713 39.923 40.800 -0.273 0.000 0.938 216 D HN 0.234 nan 8.370 nan 0.000 0.508 217 R N 1.125 121.315 120.500 -0.517 0.000 2.537 217 R HA 0.079 4.435 4.340 0.028 0.000 0.281 217 R C -1.686 174.165 176.300 -0.748 0.000 0.988 217 R CA -0.670 54.928 56.100 -0.838 0.000 1.077 217 R CB -0.301 29.474 30.300 -0.875 0.000 0.932 217 R HN -0.096 nan 8.270 nan 0.000 0.409 218 P HA -0.071 nan 4.420 nan 0.000 0.237 218 P C -0.066 177.174 177.300 -0.100 0.000 1.178 218 P CA 0.671 63.593 63.100 -0.297 0.000 0.766 218 P CB -0.067 31.577 31.700 -0.093 0.000 0.876 219 W N -1.049 120.296 121.300 0.075 0.000 3.223 219 W HA 0.698 5.375 4.660 0.029 0.000 0.389 219 W C 0.037 176.616 176.519 0.100 0.000 1.118 219 W CA -1.081 56.312 57.345 0.080 0.000 1.902 219 W CB -1.118 28.396 29.460 0.090 0.000 1.094 219 W HN -0.148 nan 8.180 nan 0.000 0.666 220 A N 2.382 125.206 122.820 0.007 0.000 2.483 220 A HA 0.445 4.782 4.320 0.028 0.000 0.238 220 A C 0.330 177.997 177.584 0.138 0.000 1.070 220 A CA 0.134 52.227 52.037 0.094 0.000 0.770 220 A CB 0.350 19.353 19.000 0.005 0.000 1.008 220 A HN 0.182 nan 8.150 nan 0.000 0.497 221 K N 2.381 122.883 120.400 0.170 0.000 2.426 221 K HA 0.392 4.728 4.320 0.028 0.000 0.251 221 K C -2.213 174.439 176.600 0.086 0.000 0.941 221 K CA -2.068 54.297 56.287 0.129 0.000 0.808 221 K CB 1.689 34.284 32.500 0.158 0.000 1.265 221 K HN 0.361 nan 8.250 nan 0.000 0.432 222 P HA -0.242 nan 4.420 nan 0.000 0.216 222 P C 0.768 178.071 177.300 0.006 0.000 1.153 222 P CA 1.599 64.712 63.100 0.022 0.000 0.858 222 P CB 0.356 32.066 31.700 0.017 0.000 0.789 223 E N -0.020 120.192 120.200 0.019 0.000 2.478 223 E HA -0.067 4.300 4.350 0.028 0.000 0.198 223 E C -0.051 176.523 176.600 -0.044 0.000 1.046 223 E CA 0.422 56.818 56.400 -0.008 0.000 0.870 223 E CB -0.911 28.797 29.700 0.014 0.000 0.818 223 E HN 0.230 nan 8.360 nan 0.000 0.527 224 D N 4.012 124.405 120.400 -0.012 0.000 2.423 224 D HA 0.119 4.776 4.640 0.028 0.000 0.238 224 D C -1.915 174.191 176.300 -0.322 0.000 1.142 224 D CA -1.268 52.667 54.000 -0.107 0.000 0.884 224 D CB 0.302 41.175 40.800 0.121 0.000 1.199 224 D HN 0.117 nan 8.370 nan 0.000 0.438 225 P HA 0.046 nan 4.420 nan 0.000 0.269 225 P C -0.652 176.393 177.300 -0.425 0.000 1.215 225 P CA -0.331 62.375 63.100 -0.657 0.000 0.780 225 P CB 0.726 31.727 31.700 -1.165 0.000 0.898 226 S N 2.000 117.624 115.700 -0.127 0.000 2.774 226 S HA 0.263 4.749 4.470 0.028 0.000 0.297 226 S C 1.106 175.734 174.600 0.046 0.000 1.143 226 S CA -0.766 57.413 58.200 -0.034 0.000 1.090 226 S CB -0.056 63.114 63.200 -0.050 0.000 1.019 226 S HN 0.305 nan 8.310 nan 0.000 0.482 227 L N 4.287 125.505 121.223 -0.008 0.000 2.042 227 L HA -0.083 4.274 4.340 0.028 0.000 0.210 227 L C 2.109 178.924 176.870 -0.092 0.000 1.076 227 L CA 1.427 56.164 54.840 -0.171 0.000 0.749 227 L CB -0.318 41.573 42.059 -0.279 0.000 0.893 227 L HN 0.670 nan 8.230 nan 0.000 0.432 228 L N -0.751 120.440 121.223 -0.054 0.000 2.362 228 L HA -0.160 4.197 4.340 0.028 0.000 0.219 228 L C 1.681 178.529 176.870 -0.036 0.000 1.134 228 L CA 0.982 55.799 54.840 -0.038 0.000 0.807 228 L CB -0.165 41.880 42.059 -0.024 0.000 0.927 228 L HN 0.305 nan 8.230 nan 0.000 0.447 229 E N -1.452 118.727 120.200 -0.035 0.000 2.501 229 E HA -0.003 4.364 4.350 0.028 0.000 0.201 229 E C 0.020 176.594 176.600 -0.043 0.000 1.016 229 E CA -0.275 56.103 56.400 -0.036 0.000 0.920 229 E CB 0.386 30.065 29.700 -0.035 0.000 1.023 229 E HN 0.173 nan 8.360 nan 0.000 0.474 230 D N 1.780 122.153 120.400 -0.045 0.000 2.382 230 D HA -0.003 4.654 4.640 0.028 0.000 0.259 230 D C -1.647 174.605 176.300 -0.080 0.000 1.224 230 D CA -1.965 51.996 54.000 -0.064 0.000 0.894 230 D CB 1.295 42.054 40.800 -0.068 0.000 1.127 230 D HN -0.085 nan 8.370 nan 0.000 0.487 231 P HA -0.105 nan 4.420 nan 0.000 0.218 231 P C 1.102 178.363 177.300 -0.065 0.000 1.148 231 P CA 1.066 64.128 63.100 -0.064 0.000 0.822 231 P CB 0.268 31.932 31.700 -0.060 0.000 0.784 232 R N -0.824 119.607 120.500 -0.116 0.000 2.115 232 R HA 0.044 4.401 4.340 0.028 0.000 0.226 232 R C 2.286 178.583 176.300 -0.005 0.000 1.100 232 R CA 1.016 57.062 56.100 -0.089 0.000 0.980 232 R CB -0.647 29.494 30.300 -0.265 0.000 0.875 232 R HN 0.262 nan 8.270 nan 0.000 0.445 233 I N 0.710 121.256 120.570 -0.040 0.000 2.480 233 I HA -0.153 4.034 4.170 0.028 0.000 0.251 233 I C 1.794 177.914 176.117 0.005 0.000 1.124 233 I CA 0.979 62.288 61.300 0.015 0.000 1.444 233 I CB -0.173 37.811 38.000 -0.026 0.000 1.098 233 I HN 0.038 nan 8.210 nan 0.000 0.428 234 K N 1.464 121.854 120.400 -0.018 0.000 2.113 234 K HA -0.170 4.167 4.320 0.028 0.000 0.208 234 K C 2.250 178.850 176.600 -0.001 0.000 1.047 234 K CA 1.627 57.906 56.287 -0.014 0.000 0.928 234 K CB -0.288 32.197 32.500 -0.024 0.000 0.716 234 K HN 0.332 nan 8.250 nan 0.000 0.446 235 A N 1.228 124.051 122.820 0.006 0.000 1.929 235 A HA -0.094 4.242 4.320 0.028 0.000 0.216 235 A C 2.109 179.713 177.584 0.034 0.000 1.176 235 A CA 1.075 53.119 52.037 0.012 0.000 0.628 235 A CB -0.434 18.574 19.000 0.013 0.000 0.816 235 A HN 0.158 nan 8.150 nan 0.000 0.444 236 I N -0.185 120.424 120.570 0.064 0.000 2.226 236 I HA -0.269 3.918 4.170 0.028 0.000 0.245 236 I C 2.954 179.181 176.117 0.182 0.000 1.100 236 I CA 0.985 62.361 61.300 0.127 0.000 1.374 236 I CB -0.249 37.829 38.000 0.130 0.000 1.057 236 I HN 0.352 nan 8.210 nan 0.000 0.413 237 A N 0.699 123.574 122.820 0.092 0.000 1.908 237 A HA -0.216 4.121 4.320 0.028 0.000 0.218 237 A C 2.534 180.131 177.584 0.023 0.000 1.181 237 A CA 1.979 54.044 52.037 0.046 0.000 0.627 237 A CB -0.896 18.098 19.000 -0.009 0.000 0.818 237 A HN 0.438 nan 8.150 nan 0.000 0.445 238 A N -0.293 122.531 122.820 0.007 0.000 1.933 238 A HA -0.178 4.159 4.320 0.028 0.000 0.218 238 A C 2.114 179.679 177.584 -0.031 0.000 1.175 238 A CA 2.038 54.065 52.037 -0.017 0.000 0.628 238 A CB -0.472 18.517 19.000 -0.018 0.000 0.814 238 A HN 0.572 nan 8.150 nan 0.000 0.444 239 K N -1.137 119.241 120.400 -0.037 0.000 2.152 239 K HA -0.193 4.144 4.320 0.028 0.000 0.206 239 K C 1.353 177.826 176.600 -0.213 0.000 1.048 239 K CA 1.623 57.831 56.287 -0.133 0.000 0.933 239 K CB -0.215 32.174 32.500 -0.185 0.000 0.721 239 K HN 0.687 nan 8.250 nan 0.000 0.447 240 H N -0.470 118.569 119.070 -0.052 0.000 2.551 240 H HA 0.051 4.624 4.556 0.028 0.000 0.271 240 H C 0.048 175.281 175.328 -0.160 0.000 0.984 240 H CA 0.130 56.126 56.048 -0.088 0.000 1.164 240 H CB 0.121 29.822 29.762 -0.101 0.000 1.437 240 H HN 0.385 nan 8.280 nan 0.000 0.550 241 N N 1.577 120.251 118.700 -0.044 0.000 2.740 241 N HA -0.162 4.595 4.740 0.028 0.000 0.248 241 N C -0.807 174.621 175.510 -0.137 0.000 1.062 241 N CA 0.390 53.396 53.050 -0.073 0.000 0.704 241 N CB -0.240 38.214 38.487 -0.054 0.000 0.968 241 N HN 0.238 nan 8.380 nan 0.000 0.547 242 K N 0.072 120.360 120.400 -0.188 0.000 2.395 242 K HA 0.410 4.746 4.320 0.028 0.000 0.245 242 K C 0.447 176.952 176.600 -0.158 0.000 1.017 242 K CA -0.291 55.829 56.287 -0.279 0.000 0.852 242 K CB 1.188 33.295 32.500 -0.655 0.000 1.311 242 K HN 0.259 nan 8.250 nan 0.000 0.452 243 T N -2.262 112.218 114.554 -0.124 0.000 2.849 243 T HA 0.137 4.503 4.350 0.028 0.000 0.284 243 T C 1.237 175.908 174.700 -0.048 0.000 1.004 243 T CA -0.215 61.847 62.100 -0.063 0.000 1.021 243 T CB 0.653 69.502 68.868 -0.032 0.000 1.013 243 T HN 0.424 nan 8.240 nan 0.000 0.527 244 T N 1.502 116.040 114.554 -0.027 0.000 2.720 244 T HA -0.101 4.266 4.350 0.028 0.000 0.268 244 T C 2.390 177.091 174.700 0.002 0.000 1.037 244 T CA 1.601 63.692 62.100 -0.015 0.000 1.144 244 T CB -0.906 67.951 68.868 -0.019 0.000 0.864 244 T HN 0.815 nan 8.240 nan 0.000 0.444 245 A N 1.301 124.125 122.820 0.007 0.000 1.908 245 A HA -0.214 4.123 4.320 0.028 0.000 0.218 245 A C 2.291 179.905 177.584 0.050 0.000 1.181 245 A CA 1.778 53.833 52.037 0.030 0.000 0.627 245 A CB -0.732 18.288 19.000 0.034 0.000 0.818 245 A HN 0.564 nan 8.150 nan 0.000 0.445 246 Q N -0.639 119.188 119.800 0.045 0.000 2.061 246 Q HA -0.145 4.212 4.340 0.028 0.000 0.204 246 Q C 2.174 178.286 176.000 0.188 0.000 0.984 246 Q CA 1.823 57.678 55.803 0.088 0.000 0.846 246 Q CB -0.381 28.353 28.738 -0.008 0.000 0.902 246 Q HN 0.510 nan 8.270 nan 0.000 0.421 247 V N 0.983 120.974 119.914 0.129 0.000 2.343 247 V HA -0.250 3.887 4.120 0.028 0.000 0.247 247 V C 2.145 178.312 176.094 0.122 0.000 1.051 247 V CA 1.502 63.897 62.300 0.158 0.000 1.036 247 V CB -0.456 31.404 31.823 0.062 0.000 0.654 247 V HN 0.364 nan 8.190 nan 0.000 0.451 248 L N -0.887 120.388 121.223 0.087 0.000 2.265 248 L HA -0.143 4.214 4.340 0.028 0.000 0.215 248 L C 2.182 179.143 176.870 0.153 0.000 1.117 248 L CA 1.396 56.307 54.840 0.118 0.000 0.782 248 L CB -0.353 41.750 42.059 0.074 0.000 0.914 248 L HN 0.316 nan 8.230 nan 0.000 0.441 249 I N -1.024 119.607 120.570 0.101 0.000 2.494 249 I HA -0.157 4.029 4.170 0.028 0.000 0.250 249 I C 2.651 178.755 176.117 -0.020 0.000 1.112 249 I CA 0.410 61.739 61.300 0.047 0.000 1.438 249 I CB -0.055 37.960 38.000 0.025 0.000 1.111 249 I HN 0.108 nan 8.210 nan 0.000 0.431 250 R N 1.065 121.551 120.500 -0.023 0.000 2.115 250 R HA -0.194 4.163 4.340 0.028 0.000 0.230 250 R C 2.153 178.410 176.300 -0.070 0.000 1.111 250 R CA 1.407 57.407 56.100 -0.168 0.000 0.976 250 R CB -0.708 29.400 30.300 -0.321 0.000 0.870 250 R HN 0.250 nan 8.270 nan 0.000 0.445 251 F N 2.375 122.257 119.950 -0.113 0.000 2.046 251 F HA -0.051 4.493 4.527 0.028 0.000 0.297 251 F C -1.039 174.708 175.800 -0.088 0.000 1.123 251 F CA 1.066 59.011 58.000 -0.091 0.000 1.199 251 F CB -1.165 37.809 39.000 -0.043 0.000 0.972 251 F HN 0.075 nan 8.300 nan 0.000 0.474 252 P HA -0.200 nan 4.420 nan 0.000 0.218 252 P C 2.005 179.167 177.300 -0.229 0.000 1.149 252 P CA 2.008 64.909 63.100 -0.331 0.000 0.817 252 P CB -0.413 31.183 31.700 -0.175 0.000 0.785 253 M N -0.596 118.894 119.600 -0.183 0.000 2.149 253 M HA -0.186 4.311 4.480 0.028 0.000 0.261 253 M C 2.158 178.351 176.300 -0.177 0.000 1.064 253 M CA 1.819 57.008 55.300 -0.186 0.000 1.102 253 M CB -0.882 31.562 32.600 -0.259 0.000 1.369 253 M HN -0.004 nan 8.290 nan 0.000 0.408 254 Q N -0.207 119.483 119.800 -0.183 0.000 2.444 254 Q HA 0.008 4.364 4.340 0.028 0.000 0.206 254 Q C 0.994 176.905 176.000 -0.147 0.000 0.948 254 Q CA 0.384 56.097 55.803 -0.151 0.000 0.946 254 Q CB 0.208 28.872 28.738 -0.124 0.000 1.027 254 Q HN 0.526 nan 8.270 nan 0.000 0.513 255 R N 0.520 120.903 120.500 -0.195 0.000 2.427 255 R HA 0.129 4.485 4.340 0.028 0.000 0.262 255 R C -0.195 176.020 176.300 -0.142 0.000 0.943 255 R CA -0.166 55.822 56.100 -0.188 0.000 1.081 255 R CB 0.326 30.457 30.300 -0.282 0.000 1.166 255 R HN 0.129 nan 8.270 nan 0.000 0.534 256 N N 1.006 119.633 118.700 -0.122 0.000 2.754 256 N HA -0.167 4.590 4.740 0.028 0.000 0.248 256 N C -0.748 174.708 175.510 -0.091 0.000 1.093 256 N CA 0.969 53.962 53.050 -0.094 0.000 0.699 256 N CB -1.317 37.124 38.487 -0.077 0.000 1.016 256 N HN 0.290 nan 8.380 nan 0.000 0.552 257 L N -0.304 120.855 121.223 -0.107 0.000 2.352 257 L HA 0.574 4.931 4.340 0.028 0.000 0.269 257 L C 0.925 177.760 176.870 -0.058 0.000 1.034 257 L CA -1.113 53.675 54.840 -0.086 0.000 0.806 257 L CB 1.334 43.325 42.059 -0.113 0.000 1.244 257 L HN -0.259 nan 8.230 nan 0.000 0.447 258 V N 2.061 121.963 119.914 -0.020 0.000 2.607 258 V HA 0.345 4.482 4.120 0.028 0.000 0.289 258 V C -0.001 176.126 176.094 0.054 0.000 1.053 258 V CA -0.369 61.951 62.300 0.033 0.000 0.996 258 V CB 1.899 33.763 31.823 0.069 0.000 0.995 258 V HN 0.480 nan 8.190 nan 0.000 0.476 259 V N 6.639 126.593 119.914 0.066 0.000 2.709 259 V HA 0.638 4.774 4.120 0.028 0.000 0.308 259 V C -0.476 175.670 176.094 0.087 0.000 1.062 259 V CA -0.576 61.764 62.300 0.067 0.000 0.901 259 V CB 2.007 33.845 31.823 0.025 0.000 1.003 259 V HN 0.803 nan 8.190 nan 0.000 0.425 260 I N 4.374 125.013 120.570 0.115 0.000 2.925 260 I HA 0.545 4.732 4.170 0.028 0.000 0.296 260 I C -2.671 173.529 176.117 0.138 0.000 1.413 260 I CA -1.760 59.597 61.300 0.095 0.000 0.932 260 I CB 1.365 39.410 38.000 0.075 0.000 1.873 260 I HN 0.366 nan 8.210 nan 0.000 0.619 261 P HA 0.040 nan 4.420 nan 0.000 0.268 261 P C -0.650 176.721 177.300 0.118 0.000 1.205 261 P CA 0.042 63.228 63.100 0.144 0.000 0.771 261 P CB 1.263 33.054 31.700 0.151 0.000 0.858 262 K N 2.004 122.453 120.400 0.082 0.000 2.156 262 K HA 0.455 4.791 4.320 0.028 0.000 0.271 262 K C -0.746 175.855 176.600 0.002 0.000 0.995 262 K CA -0.287 56.017 56.287 0.029 0.000 0.890 262 K CB 0.828 33.330 32.500 0.003 0.000 1.073 262 K HN 0.510 nan 8.250 nan 0.000 0.454 263 S N 2.053 117.738 115.700 -0.025 0.000 2.547 263 S HA 0.332 4.818 4.470 0.028 0.000 0.270 263 S C -0.311 174.256 174.600 -0.055 0.000 1.150 263 S CA -0.511 57.669 58.200 -0.034 0.000 0.850 263 S CB 1.215 64.413 63.200 -0.003 0.000 1.118 263 S HN 0.415 nan 8.310 nan 0.000 0.461 264 V N 0.545 120.427 119.914 -0.052 0.000 3.319 264 V HA 0.465 4.602 4.120 0.028 0.000 0.317 264 V C 0.189 176.261 176.094 -0.037 0.000 1.411 264 V CA -0.001 62.269 62.300 -0.050 0.000 1.112 264 V CB 0.027 31.820 31.823 -0.050 0.000 1.031 264 V HN 0.698 nan 8.190 nan 0.000 0.448 265 T N 3.496 118.034 114.554 -0.027 0.000 2.727 265 T HA 0.364 4.731 4.350 0.028 0.000 0.298 265 T C -1.750 172.949 174.700 -0.003 0.000 0.942 265 T CA -0.718 61.373 62.100 -0.014 0.000 0.997 265 T CB 1.519 70.382 68.868 -0.009 0.000 0.917 265 T HN 0.208 nan 8.240 nan 0.000 0.487 266 P HA -0.174 nan 4.420 nan 0.000 0.216 266 P C 1.570 178.888 177.300 0.030 0.000 1.150 266 P CA 0.738 63.843 63.100 0.008 0.000 0.843 266 P CB 0.280 31.982 31.700 0.004 0.000 0.787 267 E N -0.024 120.192 120.200 0.027 0.000 2.150 267 E HA -0.204 4.162 4.350 0.028 0.000 0.193 267 E C 1.934 178.568 176.600 0.057 0.000 0.985 267 E CA 1.084 57.507 56.400 0.039 0.000 0.814 267 E CB -0.083 29.633 29.700 0.026 0.000 0.752 267 E HN 0.185 nan 8.360 nan 0.000 0.466 268 R N -0.027 120.503 120.500 0.050 0.000 2.093 268 R HA 0.052 4.409 4.340 0.028 0.000 0.224 268 R C 2.617 178.985 176.300 0.114 0.000 1.101 268 R CA 0.958 57.098 56.100 0.067 0.000 0.979 268 R CB -0.158 30.167 30.300 0.041 0.000 0.877 268 R HN 0.224 nan 8.270 nan 0.000 0.441 269 I N 0.767 121.396 120.570 0.098 0.000 2.163 269 I HA -0.318 3.869 4.170 0.028 0.000 0.243 269 I C 2.572 178.874 176.117 0.309 0.000 1.085 269 I CA 1.506 62.897 61.300 0.150 0.000 1.347 269 I CB -0.416 37.590 38.000 0.009 0.000 1.044 269 I HN 0.212 nan 8.210 nan 0.000 0.408 270 A N 0.350 123.296 122.820 0.210 0.000 1.873 270 A HA -0.263 4.073 4.320 0.028 0.000 0.215 270 A C 2.310 180.031 177.584 0.230 0.000 1.186 270 A CA 1.861 54.034 52.037 0.227 0.000 0.616 270 A CB -0.710 18.374 19.000 0.140 0.000 0.823 270 A HN 0.530 nan 8.150 nan 0.000 0.442 271 E N 0.125 120.423 120.200 0.164 0.000 2.070 271 E HA -0.286 4.080 4.350 0.028 0.000 0.197 271 E C 1.586 178.276 176.600 0.149 0.000 1.004 271 E CA 1.729 58.205 56.400 0.127 0.000 0.805 271 E CB -0.242 29.509 29.700 0.085 0.000 0.744 271 E HN 0.527 nan 8.360 nan 0.000 0.451 272 N N -0.406 118.409 118.700 0.192 0.000 2.289 272 N HA -0.137 4.620 4.740 0.028 0.000 0.184 272 N C 1.259 176.876 175.510 0.178 0.000 1.016 272 N CA 0.803 53.969 53.050 0.193 0.000 0.872 272 N CB -0.324 38.319 38.487 0.261 0.000 0.973 272 N HN 0.246 nan 8.380 nan 0.000 0.433 273 F N 1.145 121.134 119.950 0.064 0.000 2.569 273 F HA 0.161 4.704 4.527 0.027 0.000 0.295 273 F C 0.565 176.423 175.800 0.096 0.000 1.115 273 F CA 0.346 58.319 58.000 -0.044 0.000 1.450 273 F CB 0.271 39.158 39.000 -0.188 0.000 1.107 273 F HN -0.207 nan 8.300 nan 0.000 0.563 274 K N 1.140 121.625 120.400 0.141 0.000 2.737 274 K HA 0.155 4.492 4.320 0.028 0.000 0.251 274 K C 0.416 177.069 176.600 0.088 0.000 1.280 274 K CA 0.078 56.438 56.287 0.122 0.000 1.219 274 K CB 0.064 32.646 32.500 0.136 0.000 1.587 274 K HN 0.193 nan 8.250 nan 0.000 0.279 275 V N -2.673 117.202 119.914 -0.064 0.000 3.252 275 V HA 0.221 4.358 4.120 0.028 0.000 0.320 275 V C 0.424 176.268 176.094 -0.417 0.000 1.459 275 V CA -0.192 62.033 62.300 -0.125 0.000 1.095 275 V CB -0.569 31.079 31.823 -0.290 0.000 0.997 275 V HN 0.293 nan 8.190 nan 0.000 0.469 276 F N 2.296 122.168 119.950 -0.130 0.000 2.695 276 F HA 0.335 4.878 4.527 0.027 0.000 0.303 276 F C 1.536 177.294 175.800 -0.070 0.000 1.091 276 F CA 0.244 58.149 58.000 -0.158 0.000 1.300 276 F CB 0.501 39.385 39.000 -0.192 0.000 1.071 276 F HN 0.381 nan 8.300 nan 0.000 0.578 277 D N -0.220 120.275 120.400 0.159 0.000 2.440 277 D HA 0.093 4.750 4.640 0.028 0.000 0.216 277 D C 0.016 176.459 176.300 0.238 0.000 1.150 277 D CA 0.010 54.116 54.000 0.177 0.000 0.832 277 D CB -0.448 40.457 40.800 0.175 0.000 0.992 277 D HN 0.204 nan 8.370 nan 0.000 0.502 278 F N -1.169 118.771 119.950 -0.017 0.000 2.713 278 F HA 0.727 5.270 4.527 0.028 0.000 0.311 278 F C -1.637 174.127 175.800 -0.059 0.000 1.141 278 F CA -1.165 56.824 58.000 -0.018 0.000 0.939 278 F CB 1.232 40.222 39.000 -0.017 0.000 1.325 278 F HN -0.267 nan 8.300 nan 0.000 0.453 279 E N 2.094 122.209 120.200 -0.141 0.000 2.293 279 E HA 0.554 4.921 4.350 0.028 0.000 0.270 279 E C -1.410 175.088 176.600 -0.170 0.000 0.879 279 E CA -0.976 55.252 56.400 -0.287 0.000 0.756 279 E CB 2.641 32.278 29.700 -0.105 0.000 1.208 279 E HN 0.679 nan 8.360 nan 0.000 0.428 280 L N 2.282 123.348 121.223 -0.262 0.000 2.397 280 L HA 0.217 4.574 4.340 0.028 0.000 0.271 280 L C 0.709 177.593 176.870 0.022 0.000 1.148 280 L CA -0.283 54.489 54.840 -0.112 0.000 0.825 280 L CB 0.766 42.771 42.059 -0.090 0.000 1.117 280 L HN 0.556 nan 8.230 nan 0.000 0.456 281 S N 0.345 116.117 115.700 0.119 0.000 2.614 281 S HA 0.077 4.564 4.470 0.028 0.000 0.265 281 S C 1.241 175.868 174.600 0.046 0.000 1.303 281 S CA -0.219 58.029 58.200 0.081 0.000 1.000 281 S CB 1.401 64.658 63.200 0.095 0.000 0.935 281 S HN 0.737 nan 8.310 nan 0.000 0.551 282 S N 0.403 116.120 115.700 0.028 0.000 2.400 282 S HA -0.269 4.218 4.470 0.028 0.000 0.232 282 S C 1.833 176.444 174.600 0.018 0.000 1.025 282 S CA 1.348 59.559 58.200 0.017 0.000 0.993 282 S CB -0.821 62.383 63.200 0.008 0.000 0.808 282 S HN 0.852 nan 8.310 nan 0.000 0.478 283 Q N 1.055 120.867 119.800 0.021 0.000 2.123 283 Q HA -0.149 4.207 4.340 0.028 0.000 0.199 283 Q C 1.343 177.345 176.000 0.003 0.000 0.966 283 Q CA 1.541 57.350 55.803 0.010 0.000 0.845 283 Q CB -0.195 28.552 28.738 0.015 0.000 0.907 283 Q HN 0.500 nan 8.270 nan 0.000 0.439 284 D N 0.113 120.531 120.400 0.031 0.000 2.123 284 D HA -0.194 4.463 4.640 0.028 0.000 0.196 284 D C 1.891 178.171 176.300 -0.034 0.000 0.992 284 D CA 1.193 55.207 54.000 0.023 0.000 0.833 284 D CB -0.067 40.790 40.800 0.096 0.000 0.954 284 D HN 0.319 nan 8.370 nan 0.000 0.455 285 M N 0.372 119.986 119.600 0.023 0.000 2.086 285 M HA -0.100 4.396 4.480 0.028 0.000 0.261 285 M C 2.286 178.621 176.300 0.060 0.000 1.067 285 M CA 1.241 56.602 55.300 0.102 0.000 1.116 285 M CB -1.393 31.275 32.600 0.114 0.000 1.348 285 M HN -0.047 nan 8.290 nan 0.000 0.407 286 T N 0.471 115.027 114.554 0.003 0.000 2.788 286 T HA -0.100 4.266 4.350 0.028 0.000 0.268 286 T C 1.809 176.435 174.700 -0.123 0.000 1.044 286 T CA 1.835 63.917 62.100 -0.030 0.000 1.139 286 T CB -0.289 68.565 68.868 -0.023 0.000 0.867 286 T HN 0.416 nan 8.240 nan 0.000 0.454 287 T N 2.381 116.832 114.554 -0.172 0.000 2.746 287 T HA 0.035 4.402 4.350 0.028 0.000 0.267 287 T C 1.956 176.213 174.700 -0.739 0.000 1.039 287 T CA 0.881 62.784 62.100 -0.328 0.000 1.142 287 T CB -0.414 68.338 68.868 -0.193 0.000 0.866 287 T HN 0.256 nan 8.240 nan 0.000 0.444 288 L N 0.376 121.230 121.223 -0.614 0.000 2.093 288 L HA -0.004 4.353 4.340 0.028 0.000 0.208 288 L C 2.403 178.935 176.870 -0.563 0.000 1.085 288 L CA 0.956 55.291 54.840 -0.841 0.000 0.755 288 L CB -0.578 40.801 42.059 -1.134 0.000 0.904 288 L HN 0.239 nan 8.230 nan 0.000 0.435 289 L N -0.408 120.697 121.223 -0.197 0.000 2.131 289 L HA -0.196 4.160 4.340 0.028 0.000 0.210 289 L C 2.743 179.585 176.870 -0.047 0.000 1.092 289 L CA 1.399 56.262 54.840 0.037 0.000 0.759 289 L CB -0.599 41.515 42.059 0.092 0.000 0.903 289 L HN 0.406 nan 8.230 nan 0.000 0.435 290 S N -1.211 114.365 115.700 -0.206 0.000 2.507 290 S HA -0.149 4.338 4.470 0.028 0.000 0.235 290 S C 1.524 176.173 174.600 0.083 0.000 0.988 290 S CA 0.483 58.625 58.200 -0.097 0.000 0.944 290 S CB -0.424 62.693 63.200 -0.138 0.000 0.762 290 S HN 0.402 nan 8.310 nan 0.000 0.526 291 Y N 1.908 122.260 120.300 0.087 0.000 2.490 291 Y HA 0.396 4.963 4.550 0.028 0.000 0.281 291 Y C 0.903 176.953 175.900 0.249 0.000 1.174 291 Y CA -1.805 56.390 58.100 0.157 0.000 1.295 291 Y CB -1.624 36.933 38.460 0.161 0.000 1.062 291 Y HN 0.316 nan 8.280 nan 0.000 0.522 292 N N 1.941 120.827 118.700 0.310 0.000 2.356 292 N HA -0.072 4.684 4.740 0.028 0.000 0.252 292 N C 0.589 176.240 175.510 0.235 0.000 1.241 292 N CA 0.559 53.775 53.050 0.277 0.000 0.861 292 N CB 0.433 39.023 38.487 0.172 0.000 1.075 292 N HN 0.188 nan 8.380 nan 0.000 0.461 293 R N 2.004 122.659 120.500 0.258 0.000 2.544 293 R HA 0.169 4.525 4.340 0.028 0.000 0.426 293 R C -0.505 175.921 176.300 0.209 0.000 0.943 293 R CA -0.522 55.681 56.100 0.172 0.000 1.162 293 R CB -0.276 30.061 30.300 0.061 0.000 1.588 293 R HN 0.598 nan 8.270 nan 0.000 0.563 294 N N 0.919 119.751 118.700 0.221 0.000 2.727 294 N HA -0.212 4.544 4.740 0.028 0.000 0.249 294 N C -0.932 174.727 175.510 0.248 0.000 1.048 294 N CA 1.047 54.205 53.050 0.180 0.000 0.714 294 N CB -1.085 37.476 38.487 0.123 0.000 0.959 294 N HN 0.410 nan 8.380 nan 0.000 0.544 295 W N 1.346 122.741 121.300 0.159 0.000 2.361 295 W HA 0.385 5.063 4.660 0.030 0.000 0.309 295 W C 0.065 176.738 176.519 0.257 0.000 1.122 295 W CA -0.645 56.816 57.345 0.192 0.000 1.208 295 W CB 0.701 30.283 29.460 0.203 0.000 1.246 295 W HN -0.037 nan 8.180 nan 0.000 0.490 296 R N 5.176 125.391 120.500 -0.475 0.000 2.437 296 R HA 0.294 4.651 4.340 0.028 0.000 0.310 296 R C 0.605 176.515 176.300 -0.650 0.000 0.955 296 R CA -0.706 55.129 56.100 -0.442 0.000 0.851 296 R CB 1.940 32.084 30.300 -0.260 0.000 1.161 296 R HN 0.477 nan 8.270 nan 0.000 0.446 297 V N 1.144 120.818 119.914 -0.401 0.000 2.343 297 V HA -0.205 3.931 4.120 0.028 0.000 0.247 297 V C 0.719 177.096 176.094 0.471 0.000 1.051 297 V CA 1.412 63.741 62.300 0.048 0.000 1.036 297 V CB 0.029 32.035 31.823 0.305 0.000 0.654 297 V HN 0.774 nan 8.190 nan 0.000 0.451 298 C N 1.165 120.722 119.300 0.429 0.000 2.301 298 C HA 0.806 5.283 4.460 0.028 0.000 0.313 298 C C 0.437 175.709 174.990 0.470 0.000 1.121 298 C CA -0.374 58.980 59.018 0.559 0.000 1.507 298 C CB -0.470 27.762 27.740 0.821 0.000 1.975 298 C HN 0.537 nan 8.230 nan 0.000 0.425 299 A N 3.528 126.482 122.820 0.223 0.000 3.068 299 A HA 0.415 4.752 4.320 0.028 0.000 0.269 299 A C -0.869 176.749 177.584 0.056 0.000 1.259 299 A CA -0.384 51.823 52.037 0.283 0.000 0.938 299 A CB -0.177 19.002 19.000 0.298 0.000 1.433 299 A HN 0.717 nan 8.150 nan 0.000 0.664 300 L N 1.661 122.834 121.223 -0.083 0.000 2.418 300 L HA 0.291 4.648 4.340 0.028 0.000 0.274 300 L C 1.358 178.149 176.870 -0.132 0.000 1.135 300 L CA -0.152 54.553 54.840 -0.225 0.000 0.870 300 L CB 0.653 42.554 42.059 -0.262 0.000 1.154 300 L HN 0.672 nan 8.230 nan 0.000 0.462 301 L N 3.850 124.976 121.223 -0.162 0.000 2.043 301 L HA -0.189 4.168 4.340 0.028 0.000 0.212 301 L C 2.436 179.221 176.870 -0.142 0.000 1.075 301 L CA 2.256 57.016 54.840 -0.135 0.000 0.752 301 L CB -0.580 41.409 42.059 -0.117 0.000 0.891 301 L HN 0.970 nan 8.230 nan 0.000 0.432 302 S N -2.638 112.977 115.700 -0.142 0.000 2.500 302 S HA -0.172 4.314 4.470 0.028 0.000 0.239 302 S C 1.693 176.217 174.600 -0.127 0.000 0.989 302 S CA 1.017 59.139 58.200 -0.130 0.000 0.951 302 S CB -1.385 61.733 63.200 -0.136 0.000 0.759 302 S HN 0.559 nan 8.310 nan 0.000 0.523 303 C N 2.146 121.378 119.300 -0.113 0.000 2.906 303 C HA 0.288 4.765 4.460 0.028 0.000 0.274 303 C C 2.681 177.604 174.990 -0.111 0.000 1.257 303 C CA 0.166 59.152 59.018 -0.054 0.000 1.695 303 C CB -1.243 26.517 27.740 0.034 0.000 1.958 303 C HN 0.836 nan 8.230 nan 0.000 0.619 304 T N -2.226 112.132 114.554 -0.326 0.000 3.118 304 T HA -0.044 4.322 4.350 0.028 0.000 0.260 304 T C 1.382 175.912 174.700 -0.283 0.000 1.139 304 T CA 1.241 62.904 62.100 -0.729 0.000 1.085 304 T CB -0.273 68.206 68.868 -0.649 0.000 0.934 304 T HN 0.362 nan 8.240 nan 0.000 0.518 305 S N 0.248 115.884 115.700 -0.107 0.000 2.575 305 S HA 0.113 4.600 4.470 0.028 0.000 0.215 305 S C 0.562 175.194 174.600 0.052 0.000 0.966 305 S CA -0.561 57.629 58.200 -0.016 0.000 0.911 305 S CB -0.426 62.744 63.200 -0.049 0.000 0.780 305 S HN 0.650 nan 8.310 nan 0.000 0.514 306 H N 2.551 121.621 119.070 0.001 0.000 3.001 306 H HA 0.103 4.673 4.556 0.023 0.000 0.334 306 H C 1.174 176.549 175.328 0.077 0.000 1.034 306 H CA 0.856 56.928 56.048 0.041 0.000 1.420 306 H CB 0.522 30.328 29.762 0.073 0.000 1.405 306 H HN 0.107 nan 8.280 nan 0.000 0.593 307 K N 2.259 122.707 120.400 0.079 0.000 2.103 307 K HA -0.126 4.211 4.320 0.028 0.000 0.207 307 K C 0.670 177.371 176.600 0.169 0.000 1.048 307 K CA 1.706 58.056 56.287 0.105 0.000 0.930 307 K CB 0.269 32.771 32.500 0.003 0.000 0.716 307 K HN 0.596 nan 8.250 nan 0.000 0.444 308 D N -0.367 120.177 120.400 0.240 0.000 2.319 308 D HA -0.075 4.581 4.640 0.028 0.000 0.230 308 D C -0.327 175.935 176.300 -0.064 0.000 1.094 308 D CA 0.007 54.040 54.000 0.055 0.000 0.856 308 D CB -0.288 40.515 40.800 0.005 0.000 0.915 308 D HN 0.161 nan 8.370 nan 0.000 0.517 309 Y N 3.200 123.442 120.300 -0.096 0.000 2.805 309 Y HA -0.005 4.560 4.550 0.024 0.000 0.331 309 Y C -1.321 174.307 175.900 -0.453 0.000 1.241 309 Y CA -1.121 56.794 58.100 -0.310 0.000 1.546 309 Y CB 0.978 39.253 38.460 -0.309 0.000 1.248 309 Y HN -0.056 nan 8.280 nan 0.000 0.559 310 P HA 0.010 nan 4.420 nan 0.000 0.251 310 P C -0.158 176.745 177.300 -0.662 0.000 1.223 310 P CA 0.749 63.333 63.100 -0.860 0.000 0.796 310 P CB 0.244 31.386 31.700 -0.931 0.000 1.068 311 F N -0.962 118.550 119.950 -0.730 0.000 2.708 311 F HA 0.247 4.794 4.527 0.034 0.000 0.300 311 F C 1.988 177.822 175.800 0.056 0.000 1.118 311 F CA -0.806 57.045 58.000 -0.248 0.000 1.307 311 F CB -0.793 38.093 39.000 -0.190 0.000 0.986 311 F HN -0.060 nan 8.300 nan 0.000 0.522 312 H N -0.791 118.480 119.070 0.335 0.000 2.284 312 H HA 0.000 4.572 4.556 0.026 0.000 0.304 312 H C 0.860 176.299 175.328 0.184 0.000 1.069 312 H CA 0.652 56.860 56.048 0.267 0.000 1.327 312 H CB -0.335 29.549 29.762 0.202 0.000 1.387 312 H HN -0.000 nan 8.280 nan 0.000 0.498 313 E N 2.004 122.359 120.200 0.258 0.000 2.892 313 E HA -0.148 4.218 4.350 0.028 0.000 0.273 313 E C 1.435 178.156 176.600 0.201 0.000 0.921 313 E CA 0.235 56.734 56.400 0.165 0.000 0.968 313 E CB 0.319 30.056 29.700 0.063 0.000 0.941 313 E HN 0.416 nan 8.360 nan 0.000 0.492 314 E N 2.106 122.433 120.200 0.211 0.000 2.049 314 E HA -0.185 4.181 4.350 0.028 0.000 0.198 314 E C 0.552 177.371 176.600 0.365 0.000 1.007 314 E CA 1.435 57.992 56.400 0.262 0.000 0.809 314 E CB 0.085 29.952 29.700 0.279 0.000 0.749 314 E HN 0.412 nan 8.360 nan 0.000 0.450 315 F N 0.000 120.029 119.950 0.132 0.000 2.286 315 F HA 0.000 4.546 4.527 0.031 0.000 0.279 315 F CA 0.000 58.081 58.000 0.135 0.000 1.383 315 F CB 0.000 39.011 39.000 0.019 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574