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 2pdm_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 LRCTSHKDYP 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 0.000 177.616 177.584 0.053 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 S N 0.069 115.760 115.700 -0.016 0.000 2.461 2 S HA 0.152 4.639 4.470 0.028 0.000 0.228 2 S C 0.792 175.408 174.600 0.027 0.000 1.005 2 S CA 0.761 58.948 58.200 -0.022 0.000 0.942 2 S CB -0.103 62.997 63.200 -0.167 0.000 0.776 2 S HN 0.713 nan 8.310 nan 0.000 0.514 3 R N -0.315 120.184 120.500 -0.003 0.000 2.888 3 R HA 0.687 5.044 4.340 0.028 0.000 0.266 3 R C -1.385 174.891 176.300 -0.040 0.000 1.020 3 R CA -0.788 55.295 56.100 -0.029 0.000 0.963 3 R CB 1.764 32.045 30.300 -0.030 0.000 1.197 3 R HN 0.282 nan 8.270 nan 0.000 0.481 4 I N 1.598 122.124 120.570 -0.074 0.000 2.509 4 I HA 0.295 4.482 4.170 0.028 0.000 0.293 4 I C -0.694 175.383 176.117 -0.067 0.000 1.020 4 I CA -1.012 60.248 61.300 -0.067 0.000 1.088 4 I CB 1.625 39.579 38.000 -0.076 0.000 1.267 4 I HN 0.401 nan 8.210 nan 0.000 0.430 5 L N 7.264 128.463 121.223 -0.042 0.000 2.360 5 L HA 0.242 4.599 4.340 0.028 0.000 0.276 5 L C -0.721 176.136 176.870 -0.023 0.000 1.121 5 L CA -0.362 54.463 54.840 -0.025 0.000 0.845 5 L CB 1.066 43.116 42.059 -0.015 0.000 1.143 5 L HN 0.516 nan 8.230 nan 0.000 0.452 6 L N 4.331 125.550 121.223 -0.006 0.000 2.416 6 L HA 0.208 4.564 4.340 0.028 0.000 0.262 6 L C 1.508 178.387 176.870 0.016 0.000 1.093 6 L CA 0.109 54.953 54.840 0.007 0.000 0.801 6 L CB 1.061 43.144 42.059 0.040 0.000 1.191 6 L HN 0.631 nan 8.230 nan 0.000 0.459 7 N N -0.101 118.612 118.700 0.021 0.000 2.521 7 N HA -0.112 4.645 4.740 0.028 0.000 0.188 7 N C 0.233 175.767 175.510 0.039 0.000 1.146 7 N CA 0.356 53.422 53.050 0.027 0.000 0.893 7 N CB -0.139 38.364 38.487 0.028 0.000 0.975 7 N HN 0.653 nan 8.380 nan 0.000 0.451 8 N N 0.299 119.020 118.700 0.035 0.000 2.270 8 N HA 0.077 4.834 4.740 0.028 0.000 0.198 8 N C 1.129 176.647 175.510 0.013 0.000 1.117 8 N CA 0.492 53.554 53.050 0.020 0.000 0.845 8 N CB -0.000 38.482 38.487 -0.008 0.000 0.980 8 N HN 0.319 nan 8.380 nan 0.000 0.486 9 G N -1.024 107.787 108.800 0.019 0.000 2.168 9 G HA2 -0.224 3.753 3.960 0.028 0.000 0.263 9 G HA3 -0.224 3.753 3.960 0.028 0.000 0.263 9 G C 0.252 175.165 174.900 0.022 0.000 0.977 9 G CA 0.437 45.546 45.100 0.015 0.000 0.659 9 G HN 0.862 nan 8.290 nan 0.000 0.533 10 A N -0.630 122.215 122.820 0.042 0.000 2.269 10 A HA 0.821 5.158 4.320 0.028 0.000 0.319 10 A C 0.238 177.868 177.584 0.078 0.000 1.110 10 A CA -0.245 51.838 52.037 0.076 0.000 0.847 10 A CB 0.797 19.872 19.000 0.125 0.000 1.161 10 A HN 0.354 nan 8.150 nan 0.000 0.497 11 K N 0.519 120.971 120.400 0.087 0.000 2.206 11 K HA 0.490 4.827 4.320 0.028 0.000 0.264 11 K C -0.782 175.800 176.600 -0.030 0.000 0.967 11 K CA 0.086 56.387 56.287 0.024 0.000 0.844 11 K CB 1.798 34.309 32.500 0.019 0.000 1.099 11 K HN 0.715 nan 8.250 nan 0.000 0.441 12 M N 4.708 124.157 119.600 -0.252 0.000 2.149 12 M HA 0.353 4.850 4.480 0.028 0.000 0.342 12 M C -2.490 173.562 176.300 -0.413 0.000 1.068 12 M CA -2.176 52.687 55.300 -0.729 0.000 0.991 12 M CB 1.436 33.514 32.600 -0.870 0.000 1.596 12 M HN 0.245 nan 8.290 nan 0.000 0.439 13 P HA 0.017 nan 4.420 nan 0.000 0.268 13 P C 0.439 177.754 177.300 0.025 0.000 1.204 13 P CA 0.135 63.210 63.100 -0.041 0.000 0.768 13 P CB 0.216 31.993 31.700 0.128 0.000 0.842 14 I N 0.747 121.356 120.570 0.065 0.000 3.059 14 I HA 0.099 4.286 4.170 0.028 0.000 0.270 14 I C 0.216 176.388 176.117 0.093 0.000 1.238 14 I CA 0.880 62.212 61.300 0.052 0.000 1.478 14 I CB -0.035 37.974 38.000 0.014 0.000 1.097 14 I HN 0.088 nan 8.210 nan 0.000 0.455 15 L N 2.372 123.684 121.223 0.149 0.000 2.305 15 L HA 0.843 5.200 4.340 0.028 0.000 0.284 15 L C -0.036 176.955 176.870 0.201 0.000 1.013 15 L CA -0.362 54.538 54.840 0.099 0.000 0.819 15 L CB 1.047 43.070 42.059 -0.061 0.000 1.227 15 L HN 0.162 nan 8.230 nan 0.000 0.417 16 G N 3.779 112.598 108.800 0.031 0.000 2.630 16 G HA2 0.554 4.531 3.960 0.028 0.000 0.296 16 G HA3 0.554 4.531 3.960 0.028 0.000 0.296 16 G C -1.912 173.069 174.900 0.135 0.000 1.285 16 G CA -0.751 44.231 45.100 -0.197 0.000 0.958 16 G HN 0.600 nan 8.290 nan 0.000 0.479 17 L N 1.134 122.430 121.223 0.122 0.000 2.289 17 L HA 0.727 5.083 4.340 0.028 0.000 0.285 17 L C 0.774 177.651 176.870 0.011 0.000 1.049 17 L CA -0.193 54.657 54.840 0.016 0.000 0.804 17 L CB 1.058 42.966 42.059 -0.252 0.000 1.195 17 L HN 0.631 nan 8.230 nan 0.000 0.428 18 G N 1.667 110.495 108.800 0.047 0.000 2.448 18 G HA2 0.444 4.421 3.960 0.028 0.000 0.285 18 G HA3 0.444 4.421 3.960 0.028 0.000 0.285 18 G C 0.346 175.284 174.900 0.063 0.000 1.176 18 G CA 0.275 45.427 45.100 0.087 0.000 0.852 18 G HN 0.801 nan 8.290 nan 0.000 0.530 19 T N -2.906 111.714 114.554 0.110 0.000 3.087 19 T HA 0.061 4.427 4.350 0.028 0.000 0.283 19 T C 0.140 174.834 174.700 -0.010 0.000 0.956 19 T CA -0.505 61.646 62.100 0.084 0.000 0.894 19 T CB -0.094 68.879 68.868 0.175 0.000 1.160 19 T HN 0.456 nan 8.240 nan 0.000 0.532 20 W N 3.824 124.842 121.300 -0.470 0.000 2.251 20 W HA 0.445 5.124 4.660 0.032 0.000 0.327 20 W C 0.518 176.812 176.519 -0.374 0.000 1.361 20 W CA -0.435 56.382 57.345 -0.880 0.000 1.234 20 W CB 0.122 28.907 29.460 -1.126 0.000 1.212 20 W HN 0.402 nan 8.180 nan 0.000 0.557 21 K N 2.155 122.255 120.400 -0.501 0.000 3.553 21 K HA -0.189 4.147 4.320 0.028 0.000 0.303 21 K C 0.200 176.656 176.600 -0.240 0.000 1.327 21 K CA 1.055 57.056 56.287 -0.477 0.000 0.983 21 K CB -1.842 30.193 32.500 -0.775 0.000 1.275 21 K HN 0.386 nan 8.250 nan 0.000 0.453 22 S N 2.331 117.946 115.700 -0.143 0.000 2.455 22 S HA 0.219 4.706 4.470 0.028 0.000 0.278 22 S C -2.187 172.386 174.600 -0.046 0.000 1.216 22 S CA -0.911 57.239 58.200 -0.084 0.000 1.055 22 S CB 0.645 63.818 63.200 -0.045 0.000 0.939 22 S HN -0.004 nan 8.310 nan 0.000 0.494 23 P HA 0.129 nan 4.420 nan 0.000 0.268 23 P C -1.769 175.528 177.300 -0.006 0.000 1.205 23 P CA -1.402 61.682 63.100 -0.027 0.000 0.771 23 P CB 0.096 31.775 31.700 -0.034 0.000 0.858 24 P HA -0.146 nan 4.420 nan 0.000 0.219 24 P C 1.259 178.565 177.300 0.010 0.000 1.146 24 P CA 1.701 64.812 63.100 0.020 0.000 0.808 24 P CB -0.338 31.379 31.700 0.029 0.000 0.779 25 G N -0.777 108.024 108.800 0.002 0.000 2.985 25 G HA2 -0.086 3.890 3.960 0.028 0.000 0.209 25 G HA3 -0.086 3.890 3.960 0.028 0.000 0.209 25 G C 1.248 176.144 174.900 -0.008 0.000 1.165 25 G CA 0.119 45.218 45.100 -0.002 0.000 0.776 25 G HN 0.339 nan 8.290 nan 0.000 0.541 26 Q N -0.962 118.831 119.800 -0.012 0.000 2.211 26 Q HA 0.243 4.600 4.340 0.028 0.000 0.242 26 Q C 1.943 177.931 176.000 -0.021 0.000 0.825 26 Q CA -0.157 55.635 55.803 -0.019 0.000 0.951 26 Q CB 0.949 29.671 28.738 -0.027 0.000 1.130 26 Q HN 0.237 nan 8.270 nan 0.000 0.496 27 V N 0.391 120.297 119.914 -0.013 0.000 2.788 27 V HA -0.144 3.993 4.120 0.028 0.000 0.251 27 V C 1.766 177.852 176.094 -0.013 0.000 1.068 27 V CA 1.945 64.238 62.300 -0.013 0.000 1.090 27 V CB 0.057 31.884 31.823 0.005 0.000 0.710 27 V HN 0.347 nan 8.190 nan 0.000 0.467 28 T N 0.088 114.638 114.554 -0.007 0.000 2.708 28 T HA -0.219 4.148 4.350 0.028 0.000 0.266 28 T C 1.724 176.413 174.700 -0.018 0.000 1.037 28 T CA 2.020 64.115 62.100 -0.009 0.000 1.146 28 T CB -0.188 68.677 68.868 -0.004 0.000 0.865 28 T HN 0.735 nan 8.240 nan 0.000 0.435 29 E N 1.007 121.196 120.200 -0.020 0.000 2.058 29 E HA -0.170 4.197 4.350 0.028 0.000 0.194 29 E C 2.384 178.961 176.600 -0.038 0.000 0.997 29 E CA 1.194 57.580 56.400 -0.024 0.000 0.801 29 E CB -0.275 29.413 29.700 -0.021 0.000 0.746 29 E HN 0.454 nan 8.360 nan 0.000 0.450 30 A N 0.536 123.329 122.820 -0.045 0.000 1.908 30 A HA -0.160 4.177 4.320 0.028 0.000 0.218 30 A C 2.430 179.954 177.584 -0.100 0.000 1.181 30 A CA 1.702 53.697 52.037 -0.071 0.000 0.627 30 A CB -0.717 18.242 19.000 -0.069 0.000 0.818 30 A HN 0.255 nan 8.150 nan 0.000 0.445 31 V N 0.073 119.940 119.914 -0.079 0.000 2.453 31 V HA -0.224 3.913 4.120 0.028 0.000 0.247 31 V C 2.420 178.475 176.094 -0.066 0.000 1.048 31 V CA 2.104 64.355 62.300 -0.082 0.000 1.049 31 V CB -0.618 31.181 31.823 -0.039 0.000 0.672 31 V HN 0.514 nan 8.190 nan 0.000 0.457 32 K N -0.140 120.232 120.400 -0.046 0.000 2.009 32 K HA -0.156 4.181 4.320 0.028 0.000 0.210 32 K C 2.140 178.717 176.600 -0.039 0.000 1.049 32 K CA 1.566 57.833 56.287 -0.034 0.000 0.929 32 K CB -0.544 31.942 32.500 -0.024 0.000 0.714 32 K HN 0.323 nan 8.250 nan 0.000 0.440 33 V N 1.548 121.434 119.914 -0.048 0.000 2.287 33 V HA -0.298 3.839 4.120 0.028 0.000 0.248 33 V C 2.439 178.498 176.094 -0.058 0.000 1.053 33 V CA 2.127 64.401 62.300 -0.043 0.000 1.027 33 V CB -0.752 31.046 31.823 -0.041 0.000 0.646 33 V HN 0.396 nan 8.190 nan 0.000 0.447 34 A N -0.227 122.513 122.820 -0.133 0.000 1.883 34 A HA -0.210 4.127 4.320 0.028 0.000 0.217 34 A C 2.169 179.741 177.584 -0.020 0.000 1.186 34 A CA 2.158 54.066 52.037 -0.215 0.000 0.624 34 A CB -0.598 18.013 19.000 -0.648 0.000 0.822 34 A HN 0.519 nan 8.150 nan 0.000 0.444 35 I N -0.159 120.392 120.570 -0.033 0.000 2.226 35 I HA -0.238 3.949 4.170 0.028 0.000 0.245 35 I C 1.794 177.896 176.117 -0.024 0.000 1.100 35 I CA 1.408 62.708 61.300 0.001 0.000 1.374 35 I CB -0.469 37.533 38.000 0.003 0.000 1.057 35 I HN 0.236 nan 8.210 nan 0.000 0.413 36 D N 0.313 120.697 120.400 -0.027 0.000 2.149 36 D HA -0.146 4.511 4.640 0.028 0.000 0.198 36 D C 2.051 178.322 176.300 -0.049 0.000 0.990 36 D CA 1.172 55.155 54.000 -0.029 0.000 0.839 36 D CB -0.083 40.706 40.800 -0.019 0.000 0.948 36 D HN 0.151 nan 8.370 nan 0.000 0.460 37 V N -1.193 118.684 119.914 -0.062 0.000 3.649 37 V HA 0.268 4.405 4.120 0.028 0.000 0.275 37 V C 1.616 177.498 176.094 -0.353 0.000 1.281 37 V CA 1.002 63.241 62.300 -0.102 0.000 1.143 37 V CB 0.696 32.521 31.823 0.002 0.000 0.892 37 V HN 0.430 nan 8.190 nan 0.000 0.441 38 G N -1.414 107.154 108.800 -0.386 0.000 2.336 38 G HA2 -0.207 3.770 3.960 0.028 0.000 0.194 38 G HA3 -0.207 3.770 3.960 0.028 0.000 0.194 38 G C -0.034 174.501 174.900 -0.608 0.000 0.999 38 G CA -0.400 44.327 45.100 -0.621 0.000 0.669 38 G HN 0.342 nan 8.290 nan 0.000 0.482 39 Y N 1.322 121.254 120.300 -0.613 0.000 2.597 39 Y HA 0.496 5.062 4.550 0.028 0.000 0.336 39 Y C 1.767 177.689 175.900 0.036 0.000 1.216 39 Y CA 0.287 58.330 58.100 -0.095 0.000 1.463 39 Y CB 0.611 39.075 38.460 0.007 0.000 1.303 39 Y HN 0.014 nan 8.280 nan 0.000 0.576 40 R N 1.052 121.747 120.500 0.325 0.000 2.531 40 R HA 0.070 4.427 4.340 0.028 0.000 0.316 40 R C -0.611 175.903 176.300 0.357 0.000 0.955 40 R CA -0.051 56.208 56.100 0.266 0.000 1.120 40 R CB 0.139 30.565 30.300 0.210 0.000 1.361 40 R HN 0.775 nan 8.270 nan 0.000 0.534 41 H N 0.634 119.878 119.070 0.289 0.000 2.609 41 H HA 0.415 4.988 4.556 0.028 0.000 0.344 41 H C -1.014 174.477 175.328 0.273 0.000 1.040 41 H CA -0.648 55.578 56.048 0.297 0.000 1.216 41 H CB 1.295 31.205 29.762 0.247 0.000 1.529 41 H HN -0.187 nan 8.280 nan 0.000 0.519 42 I N 4.319 125.120 120.570 0.385 0.000 2.436 42 I HA 0.120 4.307 4.170 0.028 0.000 0.289 42 I C -0.411 175.865 176.117 0.265 0.000 1.010 42 I CA -0.569 60.852 61.300 0.202 0.000 1.098 42 I CB 1.472 39.554 38.000 0.136 0.000 1.266 42 I HN 0.727 nan 8.210 nan 0.000 0.434 43 D N 5.174 125.674 120.400 0.167 0.000 2.280 43 D HA 0.535 5.192 4.640 0.028 0.000 0.236 43 D C -0.895 175.541 176.300 0.226 0.000 1.082 43 D CA 0.079 54.211 54.000 0.219 0.000 0.834 43 D CB 1.049 41.968 40.800 0.198 0.000 1.100 43 D HN 0.522 nan 8.370 nan 0.000 0.486 44 C N 2.920 122.326 119.300 0.177 0.000 2.719 44 C HA 1.039 5.516 4.460 0.028 0.000 0.327 44 C C -0.348 174.571 174.990 -0.117 0.000 1.238 44 C CA -0.572 58.527 59.018 0.135 0.000 1.727 44 C CB 0.941 28.738 27.740 0.094 0.000 2.256 44 C HN 0.807 nan 8.230 nan 0.000 0.489 45 A N -0.635 121.974 122.820 -0.352 0.000 2.594 45 A HA 0.584 4.921 4.320 0.028 0.000 0.296 45 A C -0.006 177.398 177.584 -0.301 0.000 1.061 45 A CA -0.273 51.440 52.037 -0.540 0.000 0.689 45 A CB 0.226 18.527 19.000 -1.165 0.000 1.280 45 A HN 1.077 nan 8.150 nan 0.000 0.406 46 H N 1.437 120.402 119.070 -0.175 0.000 2.390 46 H HA -0.131 4.442 4.556 0.028 0.000 0.298 46 H C 1.576 176.787 175.328 -0.196 0.000 1.106 46 H CA 3.135 59.126 56.048 -0.095 0.000 1.297 46 H CB 0.302 30.046 29.762 -0.031 0.000 1.375 46 H HN 0.476 nan 8.280 nan 0.000 0.509 47 V N 0.170 119.762 119.914 -0.536 0.000 2.913 47 V HA -0.195 3.942 4.120 0.028 0.000 0.260 47 V C 1.192 177.143 176.094 -0.239 0.000 1.098 47 V CA 1.290 63.031 62.300 -0.933 0.000 1.121 47 V CB -0.787 30.134 31.823 -1.505 0.000 0.714 47 V HN 0.513 nan 8.190 nan 0.000 0.487 48 Y N 0.032 120.262 120.300 -0.117 0.000 2.561 48 Y HA 0.144 4.712 4.550 0.030 0.000 0.291 48 Y C 1.836 177.771 175.900 0.058 0.000 1.141 48 Y CA -0.161 57.983 58.100 0.073 0.000 1.303 48 Y CB -0.821 37.731 38.460 0.153 0.000 1.015 48 Y HN 0.436 nan 8.280 nan 0.000 0.547 49 Q N 0.058 119.926 119.800 0.113 0.000 2.489 49 Q HA -0.282 4.075 4.340 0.028 0.000 0.259 49 Q C 0.144 176.203 176.000 0.100 0.000 0.934 49 Q CA 1.026 56.878 55.803 0.081 0.000 1.131 49 Q CB -2.117 26.701 28.738 0.134 0.000 1.472 49 Q HN 0.876 nan 8.270 nan 0.000 0.560 50 N N -2.298 116.476 118.700 0.123 0.000 2.167 50 N HA 0.122 4.879 4.740 0.028 0.000 0.234 50 N C 0.529 176.098 175.510 0.098 0.000 1.312 50 N CA -0.385 52.729 53.050 0.106 0.000 0.861 50 N CB 0.470 39.023 38.487 0.111 0.000 1.217 50 N HN 0.110 nan 8.380 nan 0.000 0.504 51 E N 1.285 121.544 120.200 0.099 0.000 2.153 51 E HA -0.203 4.164 4.350 0.028 0.000 0.194 51 E C 1.183 177.821 176.600 0.063 0.000 0.988 51 E CA 0.983 57.434 56.400 0.085 0.000 0.811 51 E CB -0.048 29.707 29.700 0.093 0.000 0.746 51 E HN 0.346 nan 8.360 nan 0.000 0.466 52 N N 1.255 119.992 118.700 0.062 0.000 2.069 52 N HA -0.193 4.564 4.740 0.028 0.000 0.191 52 N C 1.476 177.005 175.510 0.033 0.000 1.031 52 N CA 1.521 54.597 53.050 0.044 0.000 0.852 52 N CB 0.031 38.546 38.487 0.046 0.000 1.018 52 N HN 0.068 nan 8.380 nan 0.000 0.423 53 E N -0.704 119.518 120.200 0.037 0.000 2.152 53 E HA -0.019 4.348 4.350 0.028 0.000 0.192 53 E C 2.044 178.657 176.600 0.023 0.000 0.983 53 E CA 0.434 56.850 56.400 0.026 0.000 0.818 53 E CB -0.135 29.582 29.700 0.028 0.000 0.758 53 E HN 0.105 nan 8.360 nan 0.000 0.467 54 V N 0.550 120.485 119.914 0.034 0.000 2.343 54 V HA -0.218 3.919 4.120 0.028 0.000 0.247 54 V C 2.239 178.342 176.094 0.016 0.000 1.051 54 V CA 2.061 64.379 62.300 0.029 0.000 1.036 54 V CB -1.038 30.816 31.823 0.051 0.000 0.654 54 V HN 0.454 nan 8.190 nan 0.000 0.451 55 G N -0.261 108.548 108.800 0.014 0.000 2.440 55 G HA2 -0.222 3.755 3.960 0.028 0.000 0.218 55 G HA3 -0.222 3.755 3.960 0.028 0.000 0.218 55 G C 1.685 176.582 174.900 -0.004 0.000 1.154 55 G CA 1.215 46.315 45.100 -0.000 0.000 0.767 55 G HN 0.379 nan 8.290 nan 0.000 0.552 56 V N 1.588 121.503 119.914 0.002 0.000 2.324 56 V HA -0.218 3.919 4.120 0.028 0.000 0.250 56 V C 3.316 179.408 176.094 -0.004 0.000 1.060 56 V CA 2.202 64.502 62.300 -0.000 0.000 1.042 56 V CB -0.923 30.902 31.823 0.003 0.000 0.650 56 V HN 0.503 nan 8.190 nan 0.000 0.450 57 A N -0.299 122.519 122.820 -0.003 0.000 1.898 57 A HA -0.139 4.198 4.320 0.028 0.000 0.216 57 A C 2.178 179.757 177.584 -0.008 0.000 1.181 57 A CA 1.807 53.839 52.037 -0.007 0.000 0.620 57 A CB -0.503 18.491 19.000 -0.010 0.000 0.819 57 A HN 0.497 nan 8.150 nan 0.000 0.442 58 I N -0.853 119.712 120.570 -0.008 0.000 2.163 58 I HA -0.301 3.886 4.170 0.028 0.000 0.243 58 I C 2.783 178.891 176.117 -0.015 0.000 1.085 58 I CA 1.843 63.136 61.300 -0.011 0.000 1.347 58 I CB -0.287 37.702 38.000 -0.019 0.000 1.044 58 I HN 0.357 nan 8.210 nan 0.000 0.408 59 Q N 0.931 120.721 119.800 -0.016 0.000 2.096 59 Q HA -0.277 4.080 4.340 0.028 0.000 0.204 59 Q C 1.971 177.964 176.000 -0.011 0.000 0.982 59 Q CA 1.927 57.721 55.803 -0.016 0.000 0.850 59 Q CB -0.159 28.570 28.738 -0.015 0.000 0.901 59 Q HN 0.364 nan 8.270 nan 0.000 0.422 60 E N -0.210 119.985 120.200 -0.008 0.000 2.072 60 E HA -0.130 4.237 4.350 0.028 0.000 0.191 60 E C 1.412 178.009 176.600 -0.006 0.000 0.985 60 E CA 1.257 57.653 56.400 -0.007 0.000 0.801 60 E CB 0.001 29.697 29.700 -0.006 0.000 0.750 60 E HN 0.131 nan 8.360 nan 0.000 0.452 61 K N 0.061 120.458 120.400 -0.006 0.000 2.217 61 K HA -0.008 4.329 4.320 0.028 0.000 0.202 61 K C 2.170 178.768 176.600 -0.003 0.000 1.051 61 K CA 0.603 56.887 56.287 -0.004 0.000 0.952 61 K CB -0.201 32.297 32.500 -0.003 0.000 0.736 61 K HN 0.284 nan 8.250 nan 0.000 0.453 62 L N 0.322 121.542 121.223 -0.005 0.000 2.109 62 L HA -0.053 4.304 4.340 0.028 0.000 0.207 62 L C 2.782 179.651 176.870 -0.003 0.000 1.086 62 L CA 0.896 55.734 54.840 -0.004 0.000 0.760 62 L CB -0.348 41.705 42.059 -0.010 0.000 0.910 62 L HN 0.141 nan 8.230 nan 0.000 0.437 63 R N 0.865 121.362 120.500 -0.004 0.000 2.073 63 R HA -0.190 4.166 4.340 0.028 0.000 0.234 63 R C 1.911 178.210 176.300 -0.002 0.000 1.134 63 R CA 1.708 57.806 56.100 -0.003 0.000 0.952 63 R CB -0.110 30.187 30.300 -0.004 0.000 0.850 63 R HN 0.398 nan 8.270 nan 0.000 0.433 64 E N 0.309 120.508 120.200 -0.002 0.000 2.409 64 E HA -0.145 4.222 4.350 0.028 0.000 0.198 64 E C 0.099 176.699 176.600 -0.000 0.000 1.024 64 E CA 0.349 56.748 56.400 -0.002 0.000 0.861 64 E CB 0.149 29.847 29.700 -0.002 0.000 0.788 64 E HN 0.326 nan 8.360 nan 0.000 0.521 65 Q N -1.184 118.616 119.800 0.001 0.000 2.502 65 Q HA -0.212 4.145 4.340 0.028 0.000 0.273 65 Q C 0.819 176.820 176.000 0.003 0.000 1.127 65 Q CA 0.148 55.952 55.803 0.002 0.000 0.952 65 Q CB -1.541 27.198 28.738 0.003 0.000 1.333 65 Q HN 0.191 nan 8.270 nan 0.000 0.494 66 V N -1.201 118.713 119.914 0.001 0.000 2.548 66 V HA -0.092 4.045 4.120 0.028 0.000 0.249 66 V C 1.001 177.098 176.094 0.004 0.000 1.055 66 V CA 1.732 64.032 62.300 0.001 0.000 1.065 66 V CB 0.141 31.963 31.823 -0.002 0.000 0.681 66 V HN 0.398 nan 8.190 nan 0.000 0.462 67 V N -3.209 116.709 119.914 0.008 0.000 3.147 67 V HA 0.624 4.761 4.120 0.028 0.000 0.306 67 V C -1.050 175.053 176.094 0.016 0.000 1.209 67 V CA -1.448 60.861 62.300 0.015 0.000 1.023 67 V CB 2.185 34.021 31.823 0.022 0.000 1.059 67 V HN 0.110 nan 8.190 nan 0.000 0.435 68 K N 0.578 120.991 120.400 0.022 0.000 2.156 68 K HA 0.592 4.929 4.320 0.028 0.000 0.250 68 K C 0.714 177.332 176.600 0.031 0.000 0.955 68 K CA -0.873 55.429 56.287 0.024 0.000 0.855 68 K CB 1.884 34.400 32.500 0.026 0.000 1.101 68 K HN 0.769 nan 8.250 nan 0.000 0.434 69 R N 1.943 122.460 120.500 0.029 0.000 2.127 69 R HA -0.165 4.191 4.340 0.028 0.000 0.238 69 R C 1.424 177.765 176.300 0.068 0.000 1.134 69 R CA 1.993 58.108 56.100 0.024 0.000 0.975 69 R CB -0.075 30.239 30.300 0.023 0.000 0.865 69 R HN 0.750 nan 8.270 nan 0.000 0.447 70 E N 0.160 120.414 120.200 0.090 0.000 2.268 70 E HA -0.192 4.175 4.350 0.028 0.000 0.195 70 E C 1.066 177.725 176.600 0.098 0.000 0.995 70 E CA 1.219 57.684 56.400 0.108 0.000 0.836 70 E CB -0.175 29.570 29.700 0.075 0.000 0.763 70 E HN 0.578 nan 8.360 nan 0.000 0.491 71 E N 0.584 120.832 120.200 0.080 0.000 2.435 71 E HA 0.124 4.491 4.350 0.028 0.000 0.195 71 E C 0.468 177.138 176.600 0.116 0.000 1.029 71 E CA -0.023 56.430 56.400 0.087 0.000 0.865 71 E CB 0.224 29.962 29.700 0.064 0.000 0.833 71 E HN 0.209 nan 8.360 nan 0.000 0.510 72 L N 0.599 121.884 121.223 0.103 0.000 2.379 72 L HA 0.311 4.668 4.340 0.028 0.000 0.269 72 L C -0.499 176.464 176.870 0.156 0.000 1.084 72 L CA -0.644 54.268 54.840 0.121 0.000 0.802 72 L CB 0.785 42.875 42.059 0.052 0.000 1.175 72 L HN -0.034 nan 8.230 nan 0.000 0.448 73 F N 4.021 124.013 119.950 0.070 0.000 2.434 73 F HA 0.459 5.003 4.527 0.028 0.000 0.367 73 F C -0.557 175.283 175.800 0.065 0.000 1.093 73 F CA -0.665 57.358 58.000 0.038 0.000 1.085 73 F CB 0.585 39.573 39.000 -0.020 0.000 1.322 73 F HN 0.079 nan 8.300 nan 0.000 0.452 74 I N 6.480 126.987 120.570 -0.105 0.000 2.336 74 I HA 0.405 4.592 4.170 0.028 0.000 0.292 74 I C -0.441 175.661 176.117 -0.025 0.000 0.991 74 I CA -0.966 60.336 61.300 0.005 0.000 1.227 74 I CB 1.223 39.175 38.000 -0.081 0.000 1.366 74 I HN 0.100 nan 8.210 nan 0.000 0.466 75 V N 5.216 125.216 119.914 0.143 0.000 2.495 75 V HA 0.620 4.757 4.120 0.028 0.000 0.298 75 V C 0.147 176.314 176.094 0.122 0.000 1.031 75 V CA -0.325 62.067 62.300 0.154 0.000 0.871 75 V CB 1.905 33.899 31.823 0.286 0.000 0.988 75 V HN 0.895 nan 8.190 nan 0.000 0.432 76 S N 3.450 119.231 115.700 0.135 0.000 2.732 76 S HA 0.779 5.266 4.470 0.028 0.000 0.293 76 S C -1.353 173.277 174.600 0.049 0.000 1.159 76 S CA -0.824 57.451 58.200 0.125 0.000 0.847 76 S CB 1.962 65.281 63.200 0.198 0.000 1.169 76 S HN 0.727 nan 8.310 nan 0.000 0.501 77 K N 1.280 121.608 120.400 -0.119 0.000 2.468 77 K HA 0.449 4.786 4.320 0.028 0.000 0.252 77 K C -1.593 174.861 176.600 -0.243 0.000 0.932 77 K CA -0.745 55.320 56.287 -0.370 0.000 0.794 77 K CB 2.023 34.232 32.500 -0.484 0.000 1.241 77 K HN 0.427 nan 8.250 nan 0.000 0.428 78 L N 3.498 124.427 121.223 -0.490 0.000 2.361 78 L HA 0.219 4.576 4.340 0.028 0.000 0.278 78 L C -0.246 176.773 176.870 0.248 0.000 1.113 78 L CA -0.021 54.772 54.840 -0.079 0.000 0.849 78 L CB 0.245 42.185 42.059 -0.199 0.000 1.155 78 L HN 0.662 nan 8.230 nan 0.000 0.452 79 W N 5.875 127.298 121.300 0.204 0.000 2.126 79 W HA 0.058 4.741 4.660 0.039 0.000 0.346 79 W C 0.930 177.503 176.519 0.090 0.000 1.279 79 W CA -0.912 56.521 57.345 0.147 0.000 1.259 79 W CB 1.168 30.695 29.460 0.111 0.000 1.133 79 W HN 0.695 nan 8.180 nan 0.000 0.592 80 C N 1.548 119.923 119.300 -1.542 0.000 2.403 80 C HA -0.225 4.252 4.460 0.028 0.000 0.282 80 C C 2.378 176.731 174.990 -1.063 0.000 1.297 80 C CA 1.958 59.941 59.018 -1.725 0.000 1.785 80 C CB -1.806 24.139 27.740 -2.991 0.000 1.963 80 C HN 0.728 nan 8.230 nan 0.000 0.507 81 T N -3.597 110.573 114.554 -0.641 0.000 3.219 81 T HA 0.102 4.469 4.350 0.028 0.000 0.249 81 T C 0.366 174.794 174.700 -0.453 0.000 1.099 81 T CA 0.413 62.276 62.100 -0.395 0.000 0.988 81 T CB -0.526 68.187 68.868 -0.259 0.000 0.999 81 T HN 0.624 nan 8.240 nan 0.000 0.550 82 Y N -0.589 119.734 120.300 0.039 0.000 2.719 82 Y HA 0.410 4.976 4.550 0.026 0.000 0.251 82 Y C 1.553 177.558 175.900 0.176 0.000 1.159 82 Y CA -1.343 56.830 58.100 0.121 0.000 1.166 82 Y CB -0.394 38.153 38.460 0.144 0.000 1.219 82 Y HN 0.421 nan 8.280 nan 0.000 0.551 83 H N -0.397 118.704 119.070 0.051 0.000 2.546 83 H HA 0.013 4.578 4.556 0.016 0.000 0.277 83 H C 0.138 175.502 175.328 0.059 0.000 1.004 83 H CA 0.047 56.119 56.048 0.039 0.000 1.231 83 H CB 0.478 30.232 29.762 -0.012 0.000 1.382 83 H HN 0.281 nan 8.280 nan 0.000 0.580 84 E N 1.690 121.999 120.200 0.181 0.000 2.376 84 E HA -0.059 4.308 4.350 0.028 0.000 0.266 84 E C 1.291 177.955 176.600 0.108 0.000 1.009 84 E CA -0.144 56.329 56.400 0.122 0.000 0.902 84 E CB 0.744 30.502 29.700 0.097 0.000 0.972 84 E HN 0.401 nan 8.360 nan 0.000 0.439 85 K N 2.153 122.601 120.400 0.079 0.000 2.127 85 K HA -0.222 4.115 4.320 0.028 0.000 0.208 85 K C 1.513 178.146 176.600 0.056 0.000 1.047 85 K CA 1.758 58.080 56.287 0.058 0.000 0.927 85 K CB -0.355 32.171 32.500 0.044 0.000 0.716 85 K HN 0.535 nan 8.250 nan 0.000 0.450 86 G N 0.896 109.734 108.800 0.062 0.000 2.744 86 G HA2 0.018 3.995 3.960 0.028 0.000 0.211 86 G HA3 0.018 3.995 3.960 0.028 0.000 0.211 86 G C 1.319 176.263 174.900 0.074 0.000 1.143 86 G CA 0.052 45.186 45.100 0.057 0.000 0.788 86 G HN 0.220 nan 8.290 nan 0.000 0.534 87 L N -0.178 121.109 121.223 0.107 0.000 2.609 87 L HA 0.160 4.517 4.340 0.028 0.000 0.230 87 L C 2.430 179.380 176.870 0.132 0.000 1.087 87 L CA -0.090 54.843 54.840 0.156 0.000 0.874 87 L CB 0.411 42.626 42.059 0.260 0.000 1.114 87 L HN 0.010 nan 8.230 nan 0.000 0.488 88 V N 0.527 120.503 119.914 0.104 0.000 2.307 88 V HA -0.268 3.869 4.120 0.028 0.000 0.245 88 V C 2.515 178.625 176.094 0.027 0.000 1.045 88 V CA 1.879 64.232 62.300 0.089 0.000 1.024 88 V CB -0.397 31.471 31.823 0.076 0.000 0.651 88 V HN 0.413 nan 8.190 nan 0.000 0.449 89 K N 0.477 120.875 120.400 -0.004 0.000 2.057 89 K HA -0.149 4.188 4.320 0.028 0.000 0.207 89 K C 2.087 178.640 176.600 -0.079 0.000 1.049 89 K CA 1.714 57.971 56.287 -0.050 0.000 0.931 89 K CB -0.560 31.916 32.500 -0.040 0.000 0.714 89 K HN 0.486 nan 8.250 nan 0.000 0.440 90 G N -0.001 108.766 108.800 -0.055 0.000 2.421 90 G HA2 -0.164 3.813 3.960 0.028 0.000 0.217 90 G HA3 -0.164 3.813 3.960 0.028 0.000 0.217 90 G C 1.513 176.318 174.900 -0.158 0.000 1.143 90 G CA 0.669 45.723 45.100 -0.078 0.000 0.784 90 G HN 0.417 nan 8.290 nan 0.000 0.541 91 A N 0.033 122.732 122.820 -0.202 0.000 1.902 91 A HA -0.112 4.225 4.320 0.028 0.000 0.217 91 A C 2.558 179.980 177.584 -0.269 0.000 1.181 91 A CA 1.738 53.536 52.037 -0.399 0.000 0.623 91 A CB -1.200 17.525 19.000 -0.459 0.000 0.818 91 A HN 0.469 nan 8.150 nan 0.000 0.443 92 C N -0.454 118.721 119.300 -0.209 0.000 2.429 92 C HA -0.118 4.359 4.460 0.028 0.000 0.277 92 C C 2.817 177.623 174.990 -0.306 0.000 1.262 92 C CA 1.516 60.292 59.018 -0.402 0.000 1.733 92 C CB -1.313 26.122 27.740 -0.510 0.000 2.010 92 C HN 0.655 nan 8.230 nan 0.000 0.483 93 Q N 0.334 120.007 119.800 -0.211 0.000 2.167 93 Q HA -0.177 4.180 4.340 0.028 0.000 0.202 93 Q C 2.148 178.068 176.000 -0.133 0.000 0.970 93 Q CA 1.382 57.092 55.803 -0.156 0.000 0.855 93 Q CB -0.351 28.321 28.738 -0.109 0.000 0.911 93 Q HN 0.595 nan 8.270 nan 0.000 0.438 94 K N 1.064 121.374 120.400 -0.151 0.000 2.009 94 K HA -0.112 4.225 4.320 0.028 0.000 0.210 94 K C 2.007 178.553 176.600 -0.090 0.000 1.049 94 K CA 1.970 58.184 56.287 -0.122 0.000 0.929 94 K CB -0.694 31.691 32.500 -0.192 0.000 0.714 94 K HN 0.015 nan 8.250 nan 0.000 0.440 95 T N 1.511 115.990 114.554 -0.125 0.000 2.684 95 T HA -0.120 4.247 4.350 0.028 0.000 0.267 95 T C 1.720 176.371 174.700 -0.081 0.000 1.036 95 T CA 1.665 63.727 62.100 -0.063 0.000 1.148 95 T CB -0.270 68.560 68.868 -0.064 0.000 0.863 95 T HN 0.147 nan 8.240 nan 0.000 0.436 96 L N 0.543 121.687 121.223 -0.132 0.000 2.042 96 L HA -0.145 4.212 4.340 0.028 0.000 0.210 96 L C 2.870 179.692 176.870 -0.081 0.000 1.076 96 L CA 1.301 56.067 54.840 -0.123 0.000 0.749 96 L CB -0.583 41.391 42.059 -0.142 0.000 0.893 96 L HN 0.287 nan 8.230 nan 0.000 0.432 97 S N -0.515 115.145 115.700 -0.066 0.000 2.355 97 S HA -0.187 4.300 4.470 0.028 0.000 0.222 97 S C 1.600 176.188 174.600 -0.020 0.000 1.031 97 S CA 1.464 59.640 58.200 -0.040 0.000 0.993 97 S CB -0.162 63.018 63.200 -0.033 0.000 0.859 97 S HN 0.387 nan 8.310 nan 0.000 0.453 98 D N 1.279 121.675 120.400 -0.006 0.000 2.117 98 D HA -0.042 4.615 4.640 0.028 0.000 0.197 98 D C 1.685 177.988 176.300 0.006 0.000 0.987 98 D CA 0.993 55.005 54.000 0.019 0.000 0.829 98 D CB -0.341 40.493 40.800 0.057 0.000 0.961 98 D HN 0.392 nan 8.370 nan 0.000 0.460 99 L N -0.272 120.944 121.223 -0.013 0.000 2.599 99 L HA 0.052 4.409 4.340 0.028 0.000 0.230 99 L C 0.406 177.251 176.870 -0.042 0.000 1.141 99 L CA 0.120 54.946 54.840 -0.024 0.000 0.877 99 L CB -0.206 41.829 42.059 -0.040 0.000 1.009 99 L HN -0.047 nan 8.230 nan 0.000 0.447 100 K N 0.578 120.953 120.400 -0.042 0.000 3.077 100 K HA -0.174 4.163 4.320 0.028 0.000 0.264 100 K C -0.631 175.927 176.600 -0.071 0.000 1.008 100 K CA 0.461 56.721 56.287 -0.046 0.000 0.740 100 K CB -1.477 31.004 32.500 -0.031 0.000 1.273 100 K HN 0.266 nan 8.250 nan 0.000 0.477 101 L N -0.127 121.035 121.223 -0.100 0.000 2.322 101 L HA 0.331 4.688 4.340 0.028 0.000 0.269 101 L C 1.176 177.973 176.870 -0.121 0.000 1.012 101 L CA -0.747 54.001 54.840 -0.154 0.000 0.815 101 L CB 1.293 43.207 42.059 -0.241 0.000 1.295 101 L HN 0.145 nan 8.230 nan 0.000 0.438 102 D N -0.967 119.373 120.400 -0.100 0.000 2.369 102 D HA 0.058 4.715 4.640 0.028 0.000 0.211 102 D C -0.396 175.946 176.300 0.070 0.000 1.077 102 D CA 0.249 54.244 54.000 -0.008 0.000 0.842 102 D CB 0.109 40.938 40.800 0.048 0.000 0.947 102 D HN 0.414 nan 8.370 nan 0.000 0.509 103 Y N -2.157 118.076 120.300 -0.111 0.000 2.609 103 Y HA 0.580 5.146 4.550 0.027 0.000 0.336 103 Y C -1.817 173.989 175.900 -0.157 0.000 1.129 103 Y CA -1.788 56.227 58.100 -0.140 0.000 1.040 103 Y CB 0.680 39.060 38.460 -0.134 0.000 1.310 103 Y HN -0.258 nan 8.280 nan 0.000 0.460 104 L N 3.168 124.329 121.223 -0.103 0.000 2.325 104 L HA 0.348 4.705 4.340 0.028 0.000 0.279 104 L C 0.799 177.624 176.870 -0.075 0.000 1.054 104 L CA -0.118 54.622 54.840 -0.166 0.000 0.804 104 L CB 1.140 43.108 42.059 -0.152 0.000 1.200 104 L HN 0.931 nan 8.230 nan 0.000 0.436 105 D N 1.758 121.990 120.400 -0.280 0.000 2.183 105 D HA -0.025 4.632 4.640 0.028 0.000 0.203 105 D C 0.055 176.096 176.300 -0.432 0.000 0.969 105 D CA 1.138 54.840 54.000 -0.496 0.000 0.842 105 D CB 0.684 40.692 40.800 -1.320 0.000 0.957 105 D HN 0.143 nan 8.370 nan 0.000 0.484 106 L N -0.106 120.962 121.223 -0.258 0.000 2.526 106 L HA 0.331 4.688 4.340 0.028 0.000 0.263 106 L C -2.040 174.891 176.870 0.102 0.000 0.943 106 L CA -0.911 53.920 54.840 -0.015 0.000 0.859 106 L CB 2.132 44.282 42.059 0.151 0.000 1.313 106 L HN -0.228 nan 8.230 nan 0.000 0.406 107 Y N 4.958 125.217 120.300 -0.068 0.000 2.391 107 Y HA 0.772 5.338 4.550 0.026 0.000 0.341 107 Y C -1.540 174.325 175.900 -0.058 0.000 0.965 107 Y CA -1.075 56.981 58.100 -0.074 0.000 1.067 107 Y CB 1.601 40.000 38.460 -0.101 0.000 1.199 107 Y HN 0.580 nan 8.280 nan 0.000 0.450 108 L N 6.541 127.551 121.223 -0.355 0.000 2.346 108 L HA 0.544 4.901 4.340 0.028 0.000 0.274 108 L C -0.426 176.210 176.870 -0.389 0.000 1.007 108 L CA -1.082 53.587 54.840 -0.285 0.000 0.818 108 L CB 2.094 44.031 42.059 -0.202 0.000 1.284 108 L HN 0.517 nan 8.230 nan 0.000 0.424 109 I N 1.707 122.138 120.570 -0.231 0.000 2.581 109 I HA -0.066 4.121 4.170 0.028 0.000 0.285 109 I C 1.314 177.424 176.117 -0.012 0.000 1.129 109 I CA 0.207 61.427 61.300 -0.134 0.000 1.397 109 I CB 0.413 38.389 38.000 -0.041 0.000 1.399 109 I HN 0.742 nan 8.210 nan 0.000 0.537 110 H N 5.835 124.869 119.070 -0.060 0.000 2.389 110 H HA -0.054 4.518 4.556 0.027 0.000 0.299 110 H C -0.371 174.779 175.328 -0.296 0.000 1.081 110 H CA 1.085 57.083 56.048 -0.082 0.000 1.345 110 H CB 0.433 30.290 29.762 0.158 0.000 1.393 110 H HN 0.546 nan 8.280 nan 0.000 0.520 111 W N -1.177 120.188 121.300 0.108 0.000 3.127 111 W HA 0.251 4.925 4.660 0.023 0.000 0.330 111 W C -1.836 174.670 176.519 -0.021 0.000 1.187 111 W CA -2.105 55.214 57.345 -0.042 0.000 1.198 111 W CB 1.369 30.600 29.460 -0.382 0.000 1.408 111 W HN -0.163 nan 8.180 nan 0.000 0.529 112 P HA -0.075 nan 4.420 nan 0.000 0.226 112 P C 0.570 177.767 177.300 -0.172 0.000 1.153 112 P CA 1.149 63.962 63.100 -0.478 0.000 0.777 112 P CB -0.014 30.990 31.700 -1.160 0.000 0.794 113 T N -1.683 112.695 114.554 -0.293 0.000 2.749 113 T HA 0.545 4.912 4.350 0.028 0.000 0.295 113 T C 0.690 174.912 174.700 -0.796 0.000 0.936 113 T CA -0.735 60.989 62.100 -0.626 0.000 1.060 113 T CB 1.221 69.505 68.868 -0.973 0.000 0.904 113 T HN 0.013 nan 8.240 nan 0.000 0.500 114 G N 2.797 111.331 108.800 -0.443 0.000 2.372 114 G HA2 0.545 4.521 3.960 0.028 0.000 0.283 114 G HA3 0.545 4.521 3.960 0.028 0.000 0.283 114 G C -0.878 173.995 174.900 -0.046 0.000 1.177 114 G CA -0.589 44.162 45.100 -0.582 0.000 0.842 114 G HN 0.589 nan 8.290 nan 0.000 0.503 115 F N 0.079 119.788 119.950 -0.401 0.000 2.523 115 F HA 0.484 5.023 4.527 0.020 0.000 0.329 115 F C 0.723 176.425 175.800 -0.164 0.000 1.061 115 F CA -2.135 55.725 58.000 -0.233 0.000 0.967 115 F CB 1.832 40.642 39.000 -0.316 0.000 1.218 115 F HN 0.366 nan 8.300 nan 0.000 0.480 116 K N 3.224 123.683 120.400 0.098 0.000 2.472 116 K HA 0.124 4.461 4.320 0.028 0.000 0.280 116 K C -2.553 174.055 176.600 0.014 0.000 1.028 116 K CA -1.022 55.285 56.287 0.033 0.000 1.045 116 K CB 0.258 32.765 32.500 0.011 0.000 0.902 116 K HN 0.187 nan 8.250 nan 0.000 0.478 117 P HA 0.232 nan 4.420 nan 0.000 0.272 117 P C -0.372 176.922 177.300 -0.010 0.000 1.223 117 P CA -0.242 62.833 63.100 -0.041 0.000 0.784 117 P CB 1.250 32.940 31.700 -0.017 0.000 0.923 118 G N 0.675 109.466 108.800 -0.014 0.000 2.345 118 G HA2 0.006 3.983 3.960 0.028 0.000 0.285 118 G HA3 0.006 3.983 3.960 0.028 0.000 0.285 118 G C 0.069 174.987 174.900 0.030 0.000 1.297 118 G CA -0.627 44.483 45.100 0.017 0.000 0.875 118 G HN 0.253 nan 8.290 nan 0.000 0.506 119 K N 0.158 120.573 120.400 0.025 0.000 2.103 119 K HA 0.029 4.366 4.320 0.028 0.000 0.204 119 K C 0.667 177.225 176.600 -0.071 0.000 1.052 119 K CA 0.753 57.041 56.287 0.001 0.000 0.945 119 K CB 0.060 32.552 32.500 -0.014 0.000 0.722 119 K HN 0.546 nan 8.250 nan 0.000 0.443 120 E N 0.834 121.021 120.200 -0.021 0.000 2.324 120 E HA 0.009 4.376 4.350 0.028 0.000 0.271 120 E C 0.289 176.993 176.600 0.174 0.000 1.028 120 E CA -0.387 56.017 56.400 0.007 0.000 0.890 120 E CB 0.363 30.095 29.700 0.054 0.000 1.004 120 E HN -0.010 nan 8.360 nan 0.000 0.431 121 F N 1.499 121.572 119.950 0.204 0.000 2.293 121 F HA 0.053 4.595 4.527 0.025 0.000 0.297 121 F C 0.685 176.654 175.800 0.282 0.000 1.089 121 F CA 0.458 58.621 58.000 0.271 0.000 1.377 121 F CB 0.096 39.132 39.000 0.059 0.000 1.051 121 F HN 0.364 nan 8.300 nan 0.000 0.511 122 F N 1.736 121.963 119.950 0.463 0.000 2.550 122 F HA 0.333 4.880 4.527 0.033 0.000 0.348 122 F C -2.303 173.513 175.800 0.027 0.000 1.219 122 F CA -2.517 55.615 58.000 0.220 0.000 1.203 122 F CB 0.314 39.412 39.000 0.163 0.000 1.436 122 F HN -0.271 nan 8.300 nan 0.000 0.541 123 P HA 0.205 nan 4.420 nan 0.000 0.271 123 P C -0.696 176.582 177.300 -0.036 0.000 1.220 123 P CA 0.207 63.325 63.100 0.030 0.000 0.768 123 P CB 1.591 33.300 31.700 0.015 0.000 0.848 124 L N 2.508 123.722 121.223 -0.014 0.000 2.319 124 L HA 0.480 4.837 4.340 0.028 0.000 0.267 124 L C 0.706 177.555 176.870 -0.036 0.000 1.011 124 L CA -1.087 53.730 54.840 -0.039 0.000 0.818 124 L CB 1.511 43.555 42.059 -0.025 0.000 1.316 124 L HN 0.348 nan 8.230 nan 0.000 0.432 125 D N -0.932 119.441 120.400 -0.046 0.000 2.437 125 D HA 0.067 4.724 4.640 0.028 0.000 0.259 125 D C 0.604 176.885 176.300 -0.031 0.000 1.118 125 D CA -0.640 53.338 54.000 -0.037 0.000 1.017 125 D CB 0.513 41.287 40.800 -0.043 0.000 1.120 125 D HN 0.603 nan 8.370 nan 0.000 0.541 126 E N -0.361 119.823 120.200 -0.026 0.000 2.515 126 E HA -0.111 4.256 4.350 0.028 0.000 0.201 126 E C 0.083 176.669 176.600 -0.024 0.000 1.071 126 E CA 0.427 56.814 56.400 -0.021 0.000 0.880 126 E CB -0.592 29.097 29.700 -0.018 0.000 0.828 126 E HN 0.368 nan 8.360 nan 0.000 0.540 127 S N -0.347 115.335 115.700 -0.030 0.000 2.593 127 S HA 0.430 4.917 4.470 0.028 0.000 0.236 127 S C 1.326 175.903 174.600 -0.038 0.000 0.991 127 S CA -0.134 58.047 58.200 -0.032 0.000 0.963 127 S CB 0.664 63.843 63.200 -0.035 0.000 0.865 127 S HN 0.435 nan 8.310 nan 0.000 0.488 128 G N 2.444 111.220 108.800 -0.039 0.000 2.179 128 G HA2 -0.254 3.723 3.960 0.028 0.000 0.257 128 G HA3 -0.254 3.723 3.960 0.028 0.000 0.257 128 G C -0.244 174.619 174.900 -0.061 0.000 1.010 128 G CA -0.215 44.858 45.100 -0.044 0.000 0.736 128 G HN 0.509 nan 8.290 nan 0.000 0.513 129 N N -0.391 118.269 118.700 -0.066 0.000 2.524 129 N HA 0.419 5.176 4.740 0.028 0.000 0.283 129 N C 0.625 176.069 175.510 -0.110 0.000 1.142 129 N CA -0.302 52.698 53.050 -0.083 0.000 0.984 129 N CB 1.761 40.202 38.487 -0.076 0.000 1.155 129 N HN 0.052 nan 8.380 nan 0.000 0.467 130 V N 1.563 121.385 119.914 -0.153 0.000 2.715 130 V HA 0.054 4.191 4.120 0.028 0.000 0.299 130 V C 0.541 176.500 176.094 -0.224 0.000 1.054 130 V CA -0.566 61.575 62.300 -0.266 0.000 1.077 130 V CB 1.132 32.639 31.823 -0.527 0.000 0.972 130 V HN 0.289 nan 8.190 nan 0.000 0.484 131 V N 7.702 127.489 119.914 -0.211 0.000 2.405 131 V HA 0.201 4.338 4.120 0.028 0.000 0.264 131 V C -1.962 174.080 176.094 -0.086 0.000 1.048 131 V CA -1.345 60.881 62.300 -0.122 0.000 0.966 131 V CB 0.678 32.456 31.823 -0.076 0.000 1.015 131 V HN 0.790 nan 8.190 nan 0.000 0.477 132 P HA 0.227 nan 4.420 nan 0.000 0.274 132 P C -0.314 177.008 177.300 0.038 0.000 1.246 132 P CA -0.208 62.910 63.100 0.030 0.000 0.795 132 P CB 0.620 32.165 31.700 -0.258 0.000 1.006 133 S N -0.726 115.036 115.700 0.103 0.000 2.593 133 S HA 0.272 4.759 4.470 0.028 0.000 0.297 133 S C 0.574 175.194 174.600 0.034 0.000 1.112 133 S CA -0.447 57.783 58.200 0.050 0.000 1.043 133 S CB 1.021 64.248 63.200 0.046 0.000 1.054 133 S HN 0.345 nan 8.310 nan 0.000 0.516 134 D N 1.676 122.088 120.400 0.020 0.000 2.352 134 D HA 0.043 4.700 4.640 0.028 0.000 0.232 134 D C 0.787 177.111 176.300 0.040 0.000 1.055 134 D CA 0.284 54.293 54.000 0.014 0.000 0.891 134 D CB -0.514 40.290 40.800 0.008 0.000 0.897 134 D HN 0.764 nan 8.370 nan 0.000 0.529 135 T N -1.083 113.512 114.554 0.069 0.000 2.899 135 T HA 0.233 4.600 4.350 0.028 0.000 0.295 135 T C 0.370 175.133 174.700 0.106 0.000 1.033 135 T CA -0.950 61.206 62.100 0.093 0.000 1.084 135 T CB 1.130 70.079 68.868 0.135 0.000 0.979 135 T HN 0.196 nan 8.240 nan 0.000 0.532 136 N N 1.966 120.722 118.700 0.094 0.000 2.362 136 N HA 0.273 5.030 4.740 0.028 0.000 0.299 136 N C 1.568 177.142 175.510 0.105 0.000 1.170 136 N CA -1.020 52.083 53.050 0.089 0.000 0.825 136 N CB 2.033 40.554 38.487 0.056 0.000 1.299 136 N HN 0.795 nan 8.380 nan 0.000 0.502 137 I N -1.989 118.638 120.570 0.094 0.000 2.248 137 I HA -0.247 3.940 4.170 0.028 0.000 0.248 137 I C 1.431 177.647 176.117 0.166 0.000 1.107 137 I CA 1.188 62.565 61.300 0.128 0.000 1.373 137 I CB -0.281 37.783 38.000 0.106 0.000 1.055 137 I HN 0.273 nan 8.210 nan 0.000 0.418 138 L N 1.546 122.844 121.223 0.126 0.000 2.046 138 L HA -0.185 4.172 4.340 0.028 0.000 0.208 138 L C 2.227 179.197 176.870 0.166 0.000 1.077 138 L CA 1.885 56.811 54.840 0.144 0.000 0.747 138 L CB -1.169 40.941 42.059 0.085 0.000 0.896 138 L HN 0.318 nan 8.230 nan 0.000 0.432 139 D N -1.627 118.844 120.400 0.118 0.000 2.183 139 D HA -0.101 4.555 4.640 0.028 0.000 0.203 139 D C 2.029 178.386 176.300 0.094 0.000 0.969 139 D CA 1.343 55.400 54.000 0.096 0.000 0.842 139 D CB 0.032 40.876 40.800 0.072 0.000 0.957 139 D HN 0.303 nan 8.370 nan 0.000 0.484 140 T N 0.355 114.971 114.554 0.102 0.000 2.746 140 T HA -0.165 4.202 4.350 0.028 0.000 0.267 140 T C 1.637 176.388 174.700 0.085 0.000 1.039 140 T CA 0.671 62.803 62.100 0.052 0.000 1.142 140 T CB -0.259 68.579 68.868 -0.050 0.000 0.866 140 T HN 0.380 nan 8.240 nan 0.000 0.444 141 W N 1.905 123.195 121.300 -0.017 0.000 2.363 141 W HA -0.110 4.560 4.660 0.017 0.000 0.296 141 W C 2.489 179.015 176.519 0.013 0.000 1.212 141 W CA 1.080 58.419 57.345 -0.011 0.000 1.260 141 W CB -0.357 29.105 29.460 0.004 0.000 1.131 141 W HN 0.301 nan 8.180 nan 0.000 0.530 142 A N 0.900 123.762 122.820 0.070 0.000 1.933 142 A HA -0.102 4.235 4.320 0.028 0.000 0.218 142 A C 2.123 179.656 177.584 -0.085 0.000 1.175 142 A CA 2.472 54.500 52.037 -0.015 0.000 0.628 142 A CB -1.208 17.820 19.000 0.046 0.000 0.814 142 A HN 0.302 nan 8.150 nan 0.000 0.444 143 A N -0.793 121.989 122.820 -0.063 0.000 1.930 143 A HA -0.061 4.276 4.320 0.028 0.000 0.217 143 A C 2.160 179.668 177.584 -0.127 0.000 1.175 143 A CA 1.704 53.704 52.037 -0.063 0.000 0.627 143 A CB -0.445 18.545 19.000 -0.016 0.000 0.815 143 A HN 0.448 nan 8.150 nan 0.000 0.443 144 M N -0.342 119.114 119.600 -0.240 0.000 2.175 144 M HA -0.134 4.363 4.480 0.028 0.000 0.264 144 M C 1.803 177.880 176.300 -0.373 0.000 1.063 144 M CA 1.359 56.459 55.300 -0.333 0.000 1.119 144 M CB -1.315 30.936 32.600 -0.582 0.000 1.377 144 M HN 0.531 nan 8.290 nan 0.000 0.415 145 E N 0.360 120.308 120.200 -0.420 0.000 2.110 145 E HA -0.192 4.175 4.350 0.028 0.000 0.193 145 E C 1.912 178.494 176.600 -0.030 0.000 0.988 145 E CA 0.964 57.271 56.400 -0.155 0.000 0.804 145 E CB -0.127 29.523 29.700 -0.083 0.000 0.745 145 E HN 0.557 nan 8.360 nan 0.000 0.458 146 E N 0.517 120.680 120.200 -0.061 0.000 2.160 146 E HA -0.182 4.185 4.350 0.028 0.000 0.195 146 E C 2.094 178.663 176.600 -0.052 0.000 0.991 146 E CA 0.637 57.017 56.400 -0.032 0.000 0.810 146 E CB -0.031 29.648 29.700 -0.036 0.000 0.742 146 E HN 0.294 nan 8.360 nan 0.000 0.466 147 L N 0.126 121.297 121.223 -0.086 0.000 2.141 147 L HA -0.160 4.197 4.340 0.028 0.000 0.209 147 L C 2.404 179.203 176.870 -0.117 0.000 1.094 147 L CA 0.528 55.307 54.840 -0.102 0.000 0.763 147 L CB -0.374 41.618 42.059 -0.111 0.000 0.908 147 L HN 0.036 nan 8.230 nan 0.000 0.437 148 V N -0.305 119.524 119.914 -0.142 0.000 2.307 148 V HA -0.260 3.877 4.120 0.028 0.000 0.245 148 V C 1.883 177.900 176.094 -0.128 0.000 1.045 148 V CA 1.823 64.000 62.300 -0.205 0.000 1.024 148 V CB -0.465 31.098 31.823 -0.433 0.000 0.651 148 V HN 0.423 nan 8.190 nan 0.000 0.449 149 D N -0.162 120.219 120.400 -0.032 0.000 2.348 149 D HA -0.088 4.569 4.640 0.028 0.000 0.216 149 D C 1.768 178.052 176.300 -0.026 0.000 0.970 149 D CA 0.722 54.727 54.000 0.009 0.000 0.889 149 D CB -0.003 40.835 40.800 0.063 0.000 0.912 149 D HN 0.597 nan 8.370 nan 0.000 0.524 150 E N -0.685 119.486 120.200 -0.050 0.000 2.481 150 E HA 0.256 4.623 4.350 0.028 0.000 0.198 150 E C 1.114 177.674 176.600 -0.066 0.000 1.027 150 E CA 0.084 56.453 56.400 -0.052 0.000 0.900 150 E CB 0.786 30.454 29.700 -0.053 0.000 0.993 150 E HN 0.146 nan 8.360 nan 0.000 0.482 151 G N 1.454 110.203 108.800 -0.085 0.000 2.148 151 G HA2 -0.300 3.677 3.960 0.028 0.000 0.254 151 G HA3 -0.300 3.677 3.960 0.028 0.000 0.254 151 G C 0.858 175.706 174.900 -0.087 0.000 0.981 151 G CA 0.325 45.364 45.100 -0.101 0.000 0.670 151 G HN 0.305 nan 8.290 nan 0.000 0.528 152 L N -0.493 120.676 121.223 -0.091 0.000 2.341 152 L HA 0.271 4.628 4.340 0.028 0.000 0.214 152 L C 1.356 178.177 176.870 -0.082 0.000 1.115 152 L CA 1.447 56.234 54.840 -0.088 0.000 0.820 152 L CB -0.185 41.789 42.059 -0.141 0.000 0.944 152 L HN 0.552 nan 8.230 nan 0.000 0.452 153 V N -4.708 115.145 119.914 -0.101 0.000 2.841 153 V HA 0.426 4.563 4.120 0.028 0.000 0.310 153 V C 0.349 176.377 176.094 -0.111 0.000 1.090 153 V CA -0.904 61.343 62.300 -0.087 0.000 0.930 153 V CB 2.404 34.163 31.823 -0.107 0.000 1.014 153 V HN -0.115 nan 8.190 nan 0.000 0.425 154 K N 1.933 122.279 120.400 -0.089 0.000 2.356 154 K HA 0.617 4.954 4.320 0.028 0.000 0.195 154 K C 0.486 176.998 176.600 -0.146 0.000 1.037 154 K CA 1.224 57.424 56.287 -0.144 0.000 1.014 154 K CB 0.838 33.257 32.500 -0.135 0.000 0.815 154 K HN 1.186 nan 8.250 nan 0.000 0.507 155 A N 1.017 123.771 122.820 -0.110 0.000 2.594 155 A HA 0.676 5.013 4.320 0.028 0.000 0.295 155 A C -0.930 176.628 177.584 -0.043 0.000 1.071 155 A CA -0.909 51.082 52.037 -0.076 0.000 0.685 155 A CB 1.128 20.136 19.000 0.014 0.000 1.285 155 A HN 0.138 nan 8.150 nan 0.000 0.405 156 I N -0.959 119.592 120.570 -0.030 0.000 2.846 156 I HA 1.003 5.190 4.170 0.028 0.000 0.307 156 I C 0.197 176.420 176.117 0.176 0.000 1.053 156 I CA -0.871 60.417 61.300 -0.020 0.000 1.050 156 I CB 2.269 40.091 38.000 -0.298 0.000 1.239 156 I HN 0.933 nan 8.210 nan 0.000 0.439 157 G N 3.393 112.300 108.800 0.179 0.000 2.749 157 G HA2 0.726 4.703 3.960 0.028 0.000 0.300 157 G HA3 0.726 4.703 3.960 0.028 0.000 0.300 157 G C -1.260 173.669 174.900 0.048 0.000 1.352 157 G CA -0.861 44.343 45.100 0.173 0.000 0.789 157 G HN 0.967 nan 8.290 nan 0.000 0.509 158 I N -2.791 117.661 120.570 -0.198 0.000 3.042 158 I HA 0.897 5.084 4.170 0.028 0.000 0.310 158 I C -1.007 174.919 176.117 -0.319 0.000 1.117 158 I CA -1.069 59.916 61.300 -0.525 0.000 1.003 158 I CB 2.255 39.491 38.000 -1.274 0.000 1.228 158 I HN 0.620 nan 8.210 nan 0.000 0.443 159 S N 2.389 117.945 115.700 -0.239 0.000 2.572 159 S HA 0.429 4.916 4.470 0.028 0.000 0.274 159 S C -0.322 174.283 174.600 0.009 0.000 1.150 159 S CA -0.455 57.692 58.200 -0.088 0.000 0.944 159 S CB 0.772 63.883 63.200 -0.149 0.000 1.071 159 S HN 0.931 nan 8.310 nan 0.000 0.479 160 N N 1.285 119.985 118.700 0.000 0.000 2.776 160 N HA -0.145 4.612 4.740 0.028 0.000 0.250 160 N C -1.158 174.418 175.510 0.110 0.000 1.112 160 N CA 0.803 53.840 53.050 -0.023 0.000 0.733 160 N CB -1.463 36.673 38.487 -0.586 0.000 1.097 160 N HN 0.460 nan 8.380 nan 0.000 0.558 161 F N 1.896 121.786 119.950 -0.101 0.000 2.410 161 F HA 0.275 4.817 4.527 0.025 0.000 0.348 161 F C 1.429 177.191 175.800 -0.063 0.000 1.106 161 F CA -1.081 56.858 58.000 -0.102 0.000 1.163 161 F CB 0.682 39.620 39.000 -0.104 0.000 1.129 161 F HN 0.090 nan 8.300 nan 0.000 0.516 162 N N 1.757 120.446 118.700 -0.018 0.000 2.405 162 N HA 0.041 4.798 4.740 0.028 0.000 0.269 162 N C 1.196 176.631 175.510 -0.124 0.000 1.249 162 N CA -0.190 52.834 53.050 -0.044 0.000 0.974 162 N CB -0.103 38.316 38.487 -0.114 0.000 1.204 162 N HN 0.685 nan 8.380 nan 0.000 0.565 163 H N -0.503 118.361 119.070 -0.344 0.000 2.421 163 H HA -0.010 4.564 4.556 0.031 0.000 0.298 163 H C 1.225 176.235 175.328 -0.531 0.000 1.087 163 H CA 1.159 56.870 56.048 -0.562 0.000 1.330 163 H CB -0.150 29.020 29.762 -0.986 0.000 1.388 163 H HN 0.470 nan 8.280 nan 0.000 0.526 164 L N 0.525 121.151 121.223 -0.994 0.000 2.093 164 L HA -0.155 4.202 4.340 0.028 0.000 0.208 164 L C 2.818 179.489 176.870 -0.330 0.000 1.085 164 L CA 1.289 55.715 54.840 -0.691 0.000 0.755 164 L CB -0.323 41.373 42.059 -0.605 0.000 0.904 164 L HN 0.301 nan 8.230 nan 0.000 0.435 165 Q N -0.842 118.809 119.800 -0.249 0.000 2.187 165 Q HA -0.102 4.255 4.340 0.028 0.000 0.199 165 Q C 2.343 178.376 176.000 0.056 0.000 0.957 165 Q CA 0.857 56.589 55.803 -0.118 0.000 0.857 165 Q CB 0.030 28.619 28.738 -0.249 0.000 0.929 165 Q HN 0.310 nan 8.270 nan 0.000 0.453 166 V N 1.326 121.275 119.914 0.058 0.000 2.261 166 V HA -0.294 3.843 4.120 0.028 0.000 0.246 166 V C 2.185 178.307 176.094 0.046 0.000 1.047 166 V CA 2.200 64.551 62.300 0.086 0.000 1.015 166 V CB -0.548 31.397 31.823 0.203 0.000 0.642 166 V HN 0.421 nan 8.190 nan 0.000 0.446 167 E N -0.486 119.725 120.200 0.018 0.000 2.118 167 E HA -0.264 4.103 4.350 0.028 0.000 0.195 167 E C 2.282 178.871 176.600 -0.019 0.000 0.992 167 E CA 1.561 57.986 56.400 0.042 0.000 0.804 167 E CB -0.147 29.527 29.700 -0.043 0.000 0.741 167 E HN 0.525 nan 8.360 nan 0.000 0.458 168 M N -0.108 119.458 119.600 -0.057 0.000 2.080 168 M HA -0.216 4.281 4.480 0.028 0.000 0.260 168 M C 2.148 178.410 176.300 -0.064 0.000 1.068 168 M CA 1.361 56.629 55.300 -0.054 0.000 1.109 168 M CB -0.220 32.347 32.600 -0.054 0.000 1.342 168 M HN 0.209 nan 8.290 nan 0.000 0.405 169 I N 0.174 120.677 120.570 -0.111 0.000 2.202 169 I HA -0.264 3.923 4.170 0.028 0.000 0.242 169 I C 2.161 178.159 176.117 -0.198 0.000 1.091 169 I CA 1.263 62.414 61.300 -0.249 0.000 1.368 169 I CB -0.461 37.210 38.000 -0.550 0.000 1.058 169 I HN 0.216 nan 8.210 nan 0.000 0.410 170 L N 0.295 121.439 121.223 -0.132 0.000 2.127 170 L HA -0.200 4.157 4.340 0.028 0.000 0.211 170 L C 1.310 178.159 176.870 -0.036 0.000 1.089 170 L CA 1.074 55.870 54.840 -0.074 0.000 0.757 170 L CB -0.618 41.432 42.059 -0.016 0.000 0.899 170 L HN 0.327 nan 8.230 nan 0.000 0.434 171 N N -0.030 118.654 118.700 -0.026 0.000 2.270 171 N HA 0.008 4.765 4.740 0.028 0.000 0.198 171 N C 0.349 175.851 175.510 -0.012 0.000 1.117 171 N CA 0.142 53.186 53.050 -0.011 0.000 0.845 171 N CB 0.089 38.575 38.487 -0.002 0.000 0.980 171 N HN 0.291 nan 8.380 nan 0.000 0.486 172 K N 2.180 122.566 120.400 -0.022 0.000 2.448 172 K HA 0.112 4.449 4.320 0.028 0.000 0.278 172 K C -2.436 174.173 176.600 0.016 0.000 1.009 172 K CA -1.110 55.178 56.287 0.002 0.000 0.995 172 K CB 0.482 32.993 32.500 0.018 0.000 0.917 172 K HN -0.153 nan 8.250 nan 0.000 0.481 173 P HA 0.031 nan 4.420 nan 0.000 0.263 173 P C 0.029 177.343 177.300 0.022 0.000 1.195 173 P CA 0.718 63.828 63.100 0.017 0.000 0.762 173 P CB 0.675 32.385 31.700 0.016 0.000 0.799 174 G N 2.962 111.769 108.800 0.012 0.000 2.160 174 G HA2 -0.246 3.731 3.960 0.028 0.000 0.251 174 G HA3 -0.246 3.731 3.960 0.028 0.000 0.251 174 G C 0.114 175.021 174.900 0.012 0.000 1.008 174 G CA -0.529 44.574 45.100 0.005 0.000 0.724 174 G HN 0.596 nan 8.290 nan 0.000 0.514 175 L N -0.109 121.132 121.223 0.030 0.000 2.615 175 L HA 0.202 4.559 4.340 0.028 0.000 0.284 175 L C 1.327 178.198 176.870 0.002 0.000 1.237 175 L CA 1.937 56.816 54.840 0.065 0.000 0.905 175 L CB 0.937 43.025 42.059 0.049 0.000 1.149 175 L HN 0.489 nan 8.230 nan 0.000 0.499 176 K N 4.059 124.442 120.400 -0.029 0.000 2.344 176 K HA 0.085 4.422 4.320 0.028 0.000 0.200 176 K C -0.750 175.579 176.600 -0.452 0.000 1.132 176 K CA 0.090 56.187 56.287 -0.317 0.000 0.935 176 K CB 0.407 32.607 32.500 -0.499 0.000 1.089 176 K HN 0.510 nan 8.250 nan 0.000 0.496 177 Y N 1.839 122.253 120.300 0.189 0.000 2.391 177 Y HA 0.375 4.941 4.550 0.026 0.000 0.341 177 Y C -0.649 175.470 175.900 0.365 0.000 0.965 177 Y CA -1.202 57.020 58.100 0.203 0.000 1.067 177 Y CB 1.618 40.152 38.460 0.124 0.000 1.199 177 Y HN -0.211 nan 8.280 nan 0.000 0.450 178 K N 3.779 124.393 120.400 0.356 0.000 2.168 178 K HA 0.305 4.642 4.320 0.028 0.000 0.258 178 K C -2.579 174.206 176.600 0.308 0.000 1.010 178 K CA -1.736 54.678 56.287 0.212 0.000 0.929 178 K CB 0.071 32.618 32.500 0.078 0.000 0.998 178 K HN 0.293 nan 8.250 nan 0.000 0.479 179 P HA -0.088 nan 4.420 nan 0.000 0.265 179 P C -0.385 176.969 177.300 0.091 0.000 1.193 179 P CA 0.326 63.483 63.100 0.095 0.000 0.765 179 P CB 0.767 32.303 31.700 -0.272 0.000 0.823 180 A N 3.299 126.196 122.820 0.128 0.000 1.975 180 A HA 0.166 4.503 4.320 0.028 0.000 0.215 180 A C 0.652 178.254 177.584 0.030 0.000 1.170 180 A CA 1.205 53.286 52.037 0.072 0.000 0.656 180 A CB 0.070 19.125 19.000 0.090 0.000 0.821 180 A HN 0.425 nan 8.150 nan 0.000 0.449 181 V N -0.092 119.835 119.914 0.023 0.000 2.888 181 V HA 0.281 4.418 4.120 0.028 0.000 0.309 181 V C -1.020 175.049 176.094 -0.042 0.000 1.114 181 V CA -0.908 61.391 62.300 -0.003 0.000 0.940 181 V CB 1.959 33.795 31.823 0.022 0.000 1.021 181 V HN 0.488 nan 8.190 nan 0.000 0.426 182 N N 2.704 121.379 118.700 -0.042 0.000 2.443 182 N HA 0.371 5.128 4.740 0.028 0.000 0.269 182 N C -0.786 174.713 175.510 -0.018 0.000 0.985 182 N CA -0.440 52.578 53.050 -0.054 0.000 0.921 182 N CB 1.407 39.878 38.487 -0.027 0.000 1.195 182 N HN 0.793 nan 8.380 nan 0.000 0.492 183 Q N 5.973 125.768 119.800 -0.009 0.000 2.360 183 Q HA 0.369 4.726 4.340 0.028 0.000 0.254 183 Q C -0.770 175.266 176.000 0.061 0.000 0.975 183 Q CA -0.564 55.270 55.803 0.052 0.000 0.912 183 Q CB 0.648 29.443 28.738 0.095 0.000 1.212 183 Q HN 0.664 nan 8.270 nan 0.000 0.452 184 I N -0.238 120.295 120.570 -0.062 0.000 3.002 184 I HA 0.569 4.756 4.170 0.028 0.000 0.310 184 I C -0.513 175.095 176.117 -0.848 0.000 1.087 184 I CA -1.243 59.872 61.300 -0.308 0.000 1.017 184 I CB 2.026 39.927 38.000 -0.165 0.000 1.226 184 I HN 0.526 nan 8.210 nan 0.000 0.443 185 E N 2.157 121.547 120.200 -1.350 0.000 2.414 185 E HA 0.250 4.617 4.350 0.028 0.000 0.263 185 E C -1.448 174.831 176.600 -0.535 0.000 1.000 185 E CA -0.073 55.662 56.400 -1.108 0.000 0.914 185 E CB 0.919 30.224 29.700 -0.657 0.000 0.948 185 E HN 0.723 nan 8.360 nan 0.000 0.444 186 C N 6.795 125.869 119.300 -0.377 0.000 2.989 186 C HA 0.468 4.945 4.460 0.028 0.000 0.397 186 C C -1.545 173.349 174.990 -0.160 0.000 1.022 186 C CA -0.356 58.464 59.018 -0.331 0.000 1.232 186 C CB 0.267 27.876 27.740 -0.220 0.000 1.638 186 C HN 0.978 nan 8.230 nan 0.000 0.534 187 H N 2.424 121.554 119.070 0.100 0.000 2.932 187 H HA 0.355 4.928 4.556 0.028 0.000 0.307 187 H C -2.846 172.643 175.328 0.268 0.000 1.391 187 H CA -1.154 55.009 56.048 0.191 0.000 1.130 187 H CB 0.615 30.472 29.762 0.158 0.000 1.836 187 H HN 0.111 nan 8.280 nan 0.000 0.522 188 P HA -0.125 nan 4.420 nan 0.000 0.221 188 P C 0.556 178.082 177.300 0.376 0.000 1.145 188 P CA 1.423 64.689 63.100 0.277 0.000 0.795 188 P CB -0.095 31.603 31.700 -0.003 0.000 0.775 189 Y N -1.934 118.686 120.300 0.533 0.000 2.490 189 Y HA 0.326 4.893 4.550 0.028 0.000 0.281 189 Y C 1.037 177.193 175.900 0.427 0.000 1.174 189 Y CA -0.508 57.882 58.100 0.483 0.000 1.295 189 Y CB -0.335 38.435 38.460 0.516 0.000 1.062 189 Y HN -0.119 nan 8.280 nan 0.000 0.522 190 L N 0.389 121.818 121.223 0.343 0.000 2.457 190 L HA 0.277 4.634 4.340 0.028 0.000 0.259 190 L C 0.936 177.754 176.870 -0.087 0.000 1.377 190 L CA 0.061 54.906 54.840 0.007 0.000 0.887 190 L CB 0.217 42.132 42.059 -0.240 0.000 1.085 190 L HN 0.078 nan 8.230 nan 0.000 0.509 191 T N -2.078 112.501 114.554 0.042 0.000 3.023 191 T HA -0.006 4.361 4.350 0.028 0.000 0.266 191 T C 0.691 175.367 174.700 -0.041 0.000 1.093 191 T CA 0.638 62.761 62.100 0.039 0.000 1.129 191 T CB -0.149 68.787 68.868 0.113 0.000 0.899 191 T HN 0.544 nan 8.240 nan 0.000 0.491 192 Q N 0.069 119.843 119.800 -0.044 0.000 2.487 192 Q HA -0.213 4.144 4.340 0.028 0.000 0.279 192 Q C 0.526 176.489 176.000 -0.062 0.000 1.228 192 Q CA 0.949 56.721 55.803 -0.053 0.000 0.873 192 Q CB -1.797 26.892 28.738 -0.082 0.000 1.260 192 Q HN 0.686 nan 8.270 nan 0.000 0.471 193 E N 0.632 120.787 120.200 -0.075 0.000 2.077 193 E HA -0.135 4.232 4.350 0.028 0.000 0.193 193 E C 1.845 178.363 176.600 -0.137 0.000 0.989 193 E CA 1.601 57.944 56.400 -0.095 0.000 0.800 193 E CB 0.034 29.680 29.700 -0.090 0.000 0.746 193 E HN 0.377 nan 8.360 nan 0.000 0.452 194 K N -0.072 120.187 120.400 -0.235 0.000 2.001 194 K HA -0.103 4.234 4.320 0.028 0.000 0.208 194 K C 1.974 178.447 176.600 -0.211 0.000 1.048 194 K CA 0.832 56.818 56.287 -0.502 0.000 0.932 194 K CB -0.139 31.696 32.500 -1.108 0.000 0.715 194 K HN 0.040 nan 8.250 nan 0.000 0.437 195 L N 1.257 122.533 121.223 0.088 0.000 2.093 195 L HA -0.059 4.298 4.340 0.028 0.000 0.208 195 L C 1.767 178.759 176.870 0.204 0.000 1.085 195 L CA 1.479 56.532 54.840 0.355 0.000 0.755 195 L CB -0.240 42.006 42.059 0.311 0.000 0.904 195 L HN 0.216 nan 8.230 nan 0.000 0.435 196 I N -0.822 119.787 120.570 0.067 0.000 2.226 196 I HA -0.272 3.915 4.170 0.028 0.000 0.245 196 I C 2.570 178.698 176.117 0.019 0.000 1.100 196 I CA 1.247 62.559 61.300 0.019 0.000 1.374 196 I CB -0.424 37.548 38.000 -0.047 0.000 1.057 196 I HN 0.425 nan 8.210 nan 0.000 0.413 197 Q N 0.363 120.164 119.800 0.002 0.000 2.124 197 Q HA -0.269 4.088 4.340 0.028 0.000 0.202 197 Q C 2.205 178.230 176.000 0.041 0.000 0.977 197 Q CA 1.911 57.708 55.803 -0.009 0.000 0.850 197 Q CB -0.346 28.367 28.738 -0.040 0.000 0.901 197 Q HN 0.566 nan 8.270 nan 0.000 0.429 198 Y N 0.445 120.759 120.300 0.024 0.000 2.097 198 Y HA -0.293 4.274 4.550 0.028 0.000 0.282 198 Y C 2.535 178.463 175.900 0.046 0.000 1.152 198 Y CA 2.024 60.168 58.100 0.074 0.000 1.136 198 Y CB -0.725 37.854 38.460 0.198 0.000 0.975 198 Y HN 0.207 nan 8.280 nan 0.000 0.498 199 C N 0.677 120.013 119.300 0.060 0.000 2.413 199 C HA -0.229 4.248 4.460 0.028 0.000 0.276 199 C C 2.620 177.537 174.990 -0.121 0.000 1.236 199 C CA 1.600 60.591 59.018 -0.045 0.000 1.735 199 C CB -1.243 26.533 27.740 0.061 0.000 2.031 199 C HN 0.644 nan 8.230 nan 0.000 0.474 200 Q N 0.883 120.634 119.800 -0.081 0.000 2.224 200 Q HA -0.141 4.216 4.340 0.028 0.000 0.203 200 Q C 2.314 178.249 176.000 -0.109 0.000 0.970 200 Q CA 1.768 57.520 55.803 -0.085 0.000 0.865 200 Q CB -0.271 28.428 28.738 -0.066 0.000 0.922 200 Q HN 0.867 nan 8.270 nan 0.000 0.445 201 S N 0.240 115.854 115.700 -0.143 0.000 2.474 201 S HA -0.033 4.454 4.470 0.028 0.000 0.235 201 S C 1.494 175.983 174.600 -0.184 0.000 0.997 201 S CA 0.624 58.734 58.200 -0.150 0.000 0.949 201 S CB 0.143 63.255 63.200 -0.146 0.000 0.766 201 S HN 0.110 nan 8.310 nan 0.000 0.517 202 K N 0.689 120.943 120.400 -0.243 0.000 2.358 202 K HA 0.302 4.639 4.320 0.028 0.000 0.197 202 K C 1.186 177.710 176.600 -0.126 0.000 1.025 202 K CA 0.509 56.667 56.287 -0.216 0.000 1.104 202 K CB 0.013 32.318 32.500 -0.325 0.000 0.855 202 K HN 0.539 nan 8.250 nan 0.000 0.531 203 G N 2.165 110.903 108.800 -0.103 0.000 2.176 203 G HA2 -0.255 3.722 3.960 0.028 0.000 0.252 203 G HA3 -0.255 3.722 3.960 0.028 0.000 0.252 203 G C 0.022 174.889 174.900 -0.055 0.000 1.024 203 G CA -0.026 45.034 45.100 -0.066 0.000 0.755 203 G HN 0.302 nan 8.290 nan 0.000 0.507 204 I N 0.749 121.277 120.570 -0.069 0.000 2.321 204 I HA 0.345 4.532 4.170 0.028 0.000 0.291 204 I C 0.793 176.883 176.117 -0.045 0.000 0.998 204 I CA -1.045 60.224 61.300 -0.051 0.000 1.227 204 I CB 1.629 39.594 38.000 -0.059 0.000 1.368 204 I HN -0.122 nan 8.210 nan 0.000 0.466 205 V N 7.563 127.456 119.914 -0.036 0.000 2.614 205 V HA 0.148 4.285 4.120 0.028 0.000 0.291 205 V C 0.305 176.379 176.094 -0.033 0.000 1.049 205 V CA -0.400 61.875 62.300 -0.041 0.000 1.038 205 V CB 1.587 33.382 31.823 -0.048 0.000 0.980 205 V HN 0.377 nan 8.190 nan 0.000 0.481 206 V N 4.306 124.197 119.914 -0.038 0.000 2.427 206 V HA 0.369 4.506 4.120 0.028 0.000 0.286 206 V C 0.355 176.433 176.094 -0.027 0.000 1.034 206 V CA -0.300 61.981 62.300 -0.032 0.000 0.893 206 V CB 1.855 33.654 31.823 -0.041 0.000 0.982 206 V HN 0.962 nan 8.190 nan 0.000 0.452 207 T N 4.399 118.952 114.554 -0.001 0.000 2.771 207 T HA 0.609 4.976 4.350 0.028 0.000 0.281 207 T C 0.103 174.819 174.700 0.027 0.000 0.982 207 T CA -0.225 61.898 62.100 0.037 0.000 0.978 207 T CB 1.399 70.327 68.868 0.100 0.000 0.930 207 T HN 0.881 nan 8.240 nan 0.000 0.447 208 A N 3.862 126.693 122.820 0.019 0.000 2.276 208 A HA 0.625 4.962 4.320 0.028 0.000 0.300 208 A C -0.406 177.253 177.584 0.125 0.000 1.235 208 A CA -0.641 51.395 52.037 -0.001 0.000 0.867 208 A CB -0.179 18.799 19.000 -0.036 0.000 1.137 208 A HN 0.806 nan 8.150 nan 0.000 0.527 209 Y N 1.024 121.376 120.300 0.086 0.000 2.519 209 Y HA 0.586 5.152 4.550 0.027 0.000 0.324 209 Y C 0.520 176.541 175.900 0.203 0.000 1.214 209 Y CA -1.605 56.580 58.100 0.142 0.000 1.260 209 Y CB 0.307 38.853 38.460 0.143 0.000 1.311 209 Y HN 0.783 nan 8.280 nan 0.000 0.505 210 S N 1.625 117.668 115.700 0.573 0.000 3.550 210 S HA -0.123 4.363 4.470 0.028 0.000 0.372 210 S C -1.847 172.982 174.600 0.383 0.000 0.966 210 S CA 0.647 59.130 58.200 0.472 0.000 1.229 210 S CB -1.267 62.295 63.200 0.603 0.000 0.917 210 S HN 0.841 nan 8.310 nan 0.000 0.496 211 P HA 0.019 nan 4.420 nan 0.000 0.229 211 P C 0.872 178.286 177.300 0.190 0.000 1.160 211 P CA 0.725 63.968 63.100 0.239 0.000 0.777 211 P CB 0.005 31.806 31.700 0.169 0.000 0.814 212 L N -1.880 119.431 121.223 0.147 0.000 2.667 212 L HA 0.419 4.776 4.340 0.028 0.000 0.232 212 L C 1.394 178.299 176.870 0.059 0.000 1.138 212 L CA 0.442 55.332 54.840 0.084 0.000 0.921 212 L CB -0.721 41.381 42.059 0.071 0.000 1.180 212 L HN 0.047 nan 8.230 nan 0.000 0.487 213 G N -0.108 108.733 108.800 0.069 0.000 2.141 213 G HA2 -0.332 3.645 3.960 0.028 0.000 0.242 213 G HA3 -0.332 3.645 3.960 0.028 0.000 0.242 213 G C 0.513 175.533 174.900 0.200 0.000 0.982 213 G CA 0.318 45.482 45.100 0.108 0.000 0.662 213 G HN 0.315 nan 8.290 nan 0.000 0.527 214 S N -0.032 115.756 115.700 0.147 0.000 3.405 214 S HA -0.150 4.337 4.470 0.028 0.000 0.373 214 S C 0.159 174.761 174.600 0.003 0.000 0.939 214 S CA 1.099 59.342 58.200 0.071 0.000 1.295 214 S CB -0.300 62.981 63.200 0.135 0.000 0.919 214 S HN 0.634 nan 8.310 nan 0.000 0.535 215 P HA -0.110 nan 4.420 nan 0.000 0.221 215 P C 0.764 178.002 177.300 -0.103 0.000 1.145 215 P CA 1.597 64.683 63.100 -0.024 0.000 0.795 215 P CB -0.171 31.516 31.700 -0.021 0.000 0.775 216 D N -0.496 119.796 120.400 -0.179 0.000 2.325 216 D HA -0.039 4.618 4.640 0.028 0.000 0.225 216 D C 0.598 176.646 176.300 -0.421 0.000 1.096 216 D CA -0.337 53.506 54.000 -0.261 0.000 0.844 216 D CB -0.764 39.874 40.800 -0.270 0.000 0.925 216 D HN 0.245 nan 8.370 nan 0.000 0.513 217 R N 0.704 120.923 120.500 -0.469 0.000 2.585 217 R HA 0.110 4.467 4.340 0.028 0.000 0.275 217 R C -1.716 174.130 176.300 -0.757 0.000 1.018 217 R CA -0.787 54.838 56.100 -0.791 0.000 1.072 217 R CB -0.331 29.480 30.300 -0.817 0.000 0.953 217 R HN -0.134 nan 8.270 nan 0.000 0.419 218 P HA -0.100 nan 4.420 nan 0.000 0.225 218 P C -0.078 177.148 177.300 -0.124 0.000 1.148 218 P CA 0.963 63.862 63.100 -0.335 0.000 0.779 218 P CB -0.062 31.581 31.700 -0.095 0.000 0.780 219 W N -1.605 119.749 121.300 0.091 0.000 2.862 219 W HA 0.722 5.400 4.660 0.029 0.000 0.426 219 W C -0.165 176.425 176.519 0.120 0.000 0.950 219 W CA -1.332 56.071 57.345 0.097 0.000 2.150 219 W CB -1.179 28.346 29.460 0.109 0.000 1.161 219 W HN -0.170 nan 8.180 nan 0.000 0.696 220 A N 2.024 124.870 122.820 0.044 0.000 2.498 220 A HA 0.429 4.766 4.320 0.028 0.000 0.239 220 A C 0.081 177.763 177.584 0.163 0.000 1.068 220 A CA 0.129 52.243 52.037 0.127 0.000 0.766 220 A CB 0.290 19.306 19.000 0.026 0.000 1.003 220 A HN 0.409 nan 8.150 nan 0.000 0.497 221 K N 2.421 122.937 120.400 0.194 0.000 2.328 221 K HA 0.460 4.797 4.320 0.028 0.000 0.246 221 K C -1.758 174.891 176.600 0.082 0.000 0.955 221 K CA -1.944 54.428 56.287 0.142 0.000 0.817 221 K CB 2.016 34.621 32.500 0.174 0.000 1.208 221 K HN 0.410 nan 8.250 nan 0.000 0.432 222 P HA -0.223 nan 4.420 nan 0.000 0.213 222 P C 0.187 177.482 177.300 -0.009 0.000 1.170 222 P CA 1.539 64.649 63.100 0.017 0.000 0.902 222 P CB 0.306 32.015 31.700 0.015 0.000 0.789 223 E N -0.248 119.947 120.200 -0.007 0.000 2.511 223 E HA -0.017 4.350 4.350 0.028 0.000 0.196 223 E C -0.024 176.520 176.600 -0.094 0.000 1.066 223 E CA 0.272 56.646 56.400 -0.042 0.000 0.871 223 E CB -0.371 29.315 29.700 -0.023 0.000 0.863 223 E HN 0.349 nan 8.360 nan 0.000 0.520 224 D N 2.305 122.657 120.400 -0.079 0.000 2.472 224 D HA 0.047 4.704 4.640 0.028 0.000 0.237 224 D C -2.095 173.963 176.300 -0.403 0.000 1.141 224 D CA -1.050 52.823 54.000 -0.211 0.000 0.875 224 D CB 0.316 41.100 40.800 -0.026 0.000 1.192 224 D HN -0.032 nan 8.370 nan 0.000 0.450 225 P HA 0.076 nan 4.420 nan 0.000 0.270 225 P C -0.649 176.416 177.300 -0.392 0.000 1.223 225 P CA -0.299 62.412 63.100 -0.648 0.000 0.785 225 P CB 0.565 31.609 31.700 -1.094 0.000 0.923 226 S N 1.233 116.876 115.700 -0.096 0.000 2.746 226 S HA 0.267 4.754 4.470 0.028 0.000 0.273 226 S C 0.937 175.587 174.600 0.083 0.000 1.172 226 S CA -0.673 57.524 58.200 -0.004 0.000 1.116 226 S CB -0.377 62.799 63.200 -0.039 0.000 1.057 226 S HN 0.273 nan 8.310 nan 0.000 0.483 227 L N 3.476 124.728 121.223 0.049 0.000 1.990 227 L HA -0.117 4.239 4.340 0.028 0.000 0.213 227 L C 2.023 178.858 176.870 -0.058 0.000 1.072 227 L CA 1.070 55.834 54.840 -0.127 0.000 0.755 227 L CB -0.397 41.523 42.059 -0.232 0.000 0.889 227 L HN 0.543 nan 8.230 nan 0.000 0.432 228 L N -0.315 120.892 121.223 -0.028 0.000 2.187 228 L HA -0.207 4.150 4.340 0.028 0.000 0.213 228 L C 2.039 178.899 176.870 -0.017 0.000 1.100 228 L CA 1.750 56.580 54.840 -0.016 0.000 0.765 228 L CB -0.739 41.316 42.059 -0.007 0.000 0.904 228 L HN 0.296 nan 8.230 nan 0.000 0.437 229 E N -1.732 118.459 120.200 -0.016 0.000 2.498 229 E HA 0.007 4.374 4.350 0.028 0.000 0.203 229 E C 0.124 176.710 176.600 -0.025 0.000 1.013 229 E CA -0.262 56.126 56.400 -0.020 0.000 0.927 229 E CB 0.294 29.980 29.700 -0.023 0.000 1.012 229 E HN 0.221 nan 8.360 nan 0.000 0.482 230 D N 1.542 121.929 120.400 -0.021 0.000 2.363 230 D HA -0.025 4.632 4.640 0.028 0.000 0.263 230 D C -1.559 174.707 176.300 -0.056 0.000 1.258 230 D CA -1.785 52.192 54.000 -0.038 0.000 0.907 230 D CB 1.199 41.980 40.800 -0.032 0.000 1.107 230 D HN -0.033 nan 8.370 nan 0.000 0.495 231 P HA -0.125 nan 4.420 nan 0.000 0.218 231 P C 1.082 178.354 177.300 -0.046 0.000 1.148 231 P CA 1.058 64.129 63.100 -0.047 0.000 0.822 231 P CB 0.263 31.934 31.700 -0.047 0.000 0.784 232 R N -0.661 119.786 120.500 -0.088 0.000 2.115 232 R HA 0.039 4.396 4.340 0.028 0.000 0.230 232 R C 2.418 178.734 176.300 0.027 0.000 1.111 232 R CA 1.018 57.084 56.100 -0.057 0.000 0.976 232 R CB -0.693 29.482 30.300 -0.207 0.000 0.870 232 R HN 0.261 nan 8.270 nan 0.000 0.445 233 I N 0.715 121.283 120.570 -0.004 0.000 2.480 233 I HA -0.152 4.035 4.170 0.028 0.000 0.251 233 I C 1.794 177.927 176.117 0.027 0.000 1.124 233 I CA 1.025 62.353 61.300 0.047 0.000 1.444 233 I CB -0.172 37.834 38.000 0.010 0.000 1.098 233 I HN 0.032 nan 8.210 nan 0.000 0.428 234 K N 1.414 121.816 120.400 0.003 0.000 2.113 234 K HA -0.162 4.175 4.320 0.028 0.000 0.208 234 K C 2.224 178.832 176.600 0.013 0.000 1.047 234 K CA 1.645 57.934 56.287 0.003 0.000 0.928 234 K CB -0.287 32.207 32.500 -0.010 0.000 0.716 234 K HN 0.326 nan 8.250 nan 0.000 0.446 235 A N 0.931 123.763 122.820 0.019 0.000 1.930 235 A HA -0.107 4.230 4.320 0.028 0.000 0.217 235 A C 2.110 179.719 177.584 0.043 0.000 1.175 235 A CA 1.168 53.218 52.037 0.022 0.000 0.627 235 A CB -0.497 18.515 19.000 0.020 0.000 0.815 235 A HN 0.179 nan 8.150 nan 0.000 0.443 236 I N -0.150 120.465 120.570 0.074 0.000 2.226 236 I HA -0.286 3.901 4.170 0.028 0.000 0.245 236 I C 2.986 179.211 176.117 0.180 0.000 1.100 236 I CA 0.967 62.347 61.300 0.133 0.000 1.374 236 I CB -0.360 37.722 38.000 0.136 0.000 1.057 236 I HN 0.360 nan 8.210 nan 0.000 0.413 237 A N 0.921 123.803 122.820 0.103 0.000 1.873 237 A HA -0.270 4.067 4.320 0.028 0.000 0.218 237 A C 2.557 180.164 177.584 0.037 0.000 1.193 237 A CA 2.278 54.352 52.037 0.062 0.000 0.629 237 A CB -1.024 17.983 19.000 0.012 0.000 0.826 237 A HN 0.448 nan 8.150 nan 0.000 0.447 238 A N -0.335 122.495 122.820 0.017 0.000 1.902 238 A HA -0.197 4.140 4.320 0.028 0.000 0.217 238 A C 2.139 179.709 177.584 -0.023 0.000 1.181 238 A CA 2.129 54.161 52.037 -0.008 0.000 0.623 238 A CB -0.499 18.495 19.000 -0.010 0.000 0.818 238 A HN 0.608 nan 8.150 nan 0.000 0.443 239 K N -1.286 119.096 120.400 -0.029 0.000 2.152 239 K HA -0.195 4.142 4.320 0.028 0.000 0.206 239 K C 1.305 177.777 176.600 -0.214 0.000 1.048 239 K CA 1.561 57.777 56.287 -0.119 0.000 0.933 239 K CB -0.233 32.184 32.500 -0.137 0.000 0.721 239 K HN 0.657 nan 8.250 nan 0.000 0.447 240 H N 0.130 119.189 119.070 -0.019 0.000 2.551 240 H HA 0.121 4.695 4.556 0.028 0.000 0.271 240 H C -0.254 175.002 175.328 -0.120 0.000 0.984 240 H CA 0.445 56.470 56.048 -0.038 0.000 1.164 240 H CB 0.156 29.907 29.762 -0.019 0.000 1.437 240 H HN 0.345 nan 8.280 nan 0.000 0.550 241 N N 1.082 119.767 118.700 -0.024 0.000 2.735 241 N HA -0.158 4.598 4.740 0.028 0.000 0.248 241 N C -0.576 174.861 175.510 -0.122 0.000 1.083 241 N CA 0.582 53.597 53.050 -0.058 0.000 0.703 241 N CB -0.215 38.246 38.487 -0.044 0.000 1.005 241 N HN 0.179 nan 8.380 nan 0.000 0.550 242 K N -0.456 119.849 120.400 -0.158 0.000 2.378 242 K HA 0.556 4.893 4.320 0.028 0.000 0.244 242 K C 0.562 177.079 176.600 -0.138 0.000 1.039 242 K CA -0.476 55.660 56.287 -0.252 0.000 0.863 242 K CB 0.902 33.050 32.500 -0.588 0.000 1.326 242 K HN 0.151 nan 8.250 nan 0.000 0.460 243 T N -2.354 112.129 114.554 -0.117 0.000 2.874 243 T HA 0.151 4.518 4.350 0.028 0.000 0.281 243 T C 1.196 175.874 174.700 -0.036 0.000 0.994 243 T CA -0.167 61.900 62.100 -0.055 0.000 1.015 243 T CB 0.645 69.496 68.868 -0.029 0.000 1.028 243 T HN 0.415 nan 8.240 nan 0.000 0.523 244 T N 1.439 115.985 114.554 -0.014 0.000 2.720 244 T HA -0.075 4.292 4.350 0.028 0.000 0.268 244 T C 2.391 177.101 174.700 0.016 0.000 1.037 244 T CA 1.548 63.649 62.100 0.001 0.000 1.144 244 T CB -0.905 67.961 68.868 -0.003 0.000 0.864 244 T HN 0.815 nan 8.240 nan 0.000 0.444 245 A N 1.193 124.024 122.820 0.019 0.000 1.940 245 A HA -0.199 4.138 4.320 0.028 0.000 0.219 245 A C 2.282 179.900 177.584 0.057 0.000 1.176 245 A CA 1.689 53.749 52.037 0.040 0.000 0.631 245 A CB -0.671 18.353 19.000 0.041 0.000 0.814 245 A HN 0.548 nan 8.150 nan 0.000 0.446 246 Q N -0.697 119.130 119.800 0.044 0.000 2.084 246 Q HA -0.111 4.246 4.340 0.028 0.000 0.202 246 Q C 2.155 178.267 176.000 0.186 0.000 0.978 246 Q CA 1.679 57.526 55.803 0.072 0.000 0.844 246 Q CB -0.277 28.433 28.738 -0.047 0.000 0.898 246 Q HN 0.511 nan 8.270 nan 0.000 0.426 247 V N 0.908 120.904 119.914 0.136 0.000 2.358 247 V HA -0.243 3.893 4.120 0.028 0.000 0.246 247 V C 2.108 178.287 176.094 0.141 0.000 1.047 247 V CA 1.461 63.870 62.300 0.181 0.000 1.035 247 V CB -0.428 31.451 31.823 0.094 0.000 0.658 247 V HN 0.364 nan 8.190 nan 0.000 0.452 248 L N -0.879 120.409 121.223 0.107 0.000 2.275 248 L HA -0.120 4.237 4.340 0.028 0.000 0.215 248 L C 2.198 179.163 176.870 0.158 0.000 1.119 248 L CA 1.358 56.282 54.840 0.139 0.000 0.790 248 L CB -0.359 41.757 42.059 0.095 0.000 0.919 248 L HN 0.303 nan 8.230 nan 0.000 0.443 249 I N -0.918 119.714 120.570 0.103 0.000 2.400 249 I HA -0.159 4.028 4.170 0.028 0.000 0.248 249 I C 2.652 178.756 176.117 -0.021 0.000 1.109 249 I CA 0.420 61.744 61.300 0.041 0.000 1.425 249 I CB -0.061 37.949 38.000 0.016 0.000 1.094 249 I HN 0.110 nan 8.210 nan 0.000 0.425 250 R N 1.030 121.527 120.500 -0.005 0.000 2.152 250 R HA -0.198 4.159 4.340 0.028 0.000 0.232 250 R C 2.099 178.352 176.300 -0.079 0.000 1.117 250 R CA 1.411 57.422 56.100 -0.149 0.000 0.981 250 R CB -0.767 29.374 30.300 -0.265 0.000 0.870 250 R HN 0.261 nan 8.270 nan 0.000 0.451 251 F N 2.411 122.289 119.950 -0.120 0.000 2.046 251 F HA -0.038 4.507 4.527 0.029 0.000 0.297 251 F C -1.001 174.741 175.800 -0.098 0.000 1.123 251 F CA 1.042 58.983 58.000 -0.099 0.000 1.199 251 F CB -1.201 37.769 39.000 -0.049 0.000 0.972 251 F HN 0.076 nan 8.300 nan 0.000 0.474 252 P HA -0.178 nan 4.420 nan 0.000 0.220 252 P C 1.940 179.093 177.300 -0.245 0.000 1.148 252 P CA 1.859 64.732 63.100 -0.379 0.000 0.803 252 P CB -0.428 31.131 31.700 -0.236 0.000 0.782 253 M N -0.541 118.940 119.600 -0.199 0.000 2.149 253 M HA -0.168 4.329 4.480 0.028 0.000 0.261 253 M C 2.155 178.346 176.300 -0.182 0.000 1.064 253 M CA 1.798 56.980 55.300 -0.195 0.000 1.102 253 M CB -0.855 31.588 32.600 -0.262 0.000 1.369 253 M HN -0.015 nan 8.290 nan 0.000 0.408 254 Q N -0.267 119.421 119.800 -0.187 0.000 2.444 254 Q HA 0.014 4.371 4.340 0.028 0.000 0.206 254 Q C 1.085 176.999 176.000 -0.144 0.000 0.948 254 Q CA 0.361 56.072 55.803 -0.153 0.000 0.946 254 Q CB 0.205 28.864 28.738 -0.132 0.000 1.027 254 Q HN 0.490 nan 8.270 nan 0.000 0.513 255 R N 0.111 120.498 120.500 -0.188 0.000 2.388 255 R HA 0.131 4.488 4.340 0.028 0.000 0.247 255 R C -0.239 175.976 176.300 -0.141 0.000 0.931 255 R CA -0.014 55.977 56.100 -0.181 0.000 1.082 255 R CB 0.083 30.223 30.300 -0.267 0.000 1.135 255 R HN 0.284 nan 8.270 nan 0.000 0.525 256 N N 0.278 118.903 118.700 -0.124 0.000 2.741 256 N HA -0.170 4.587 4.740 0.028 0.000 0.250 256 N C -0.945 174.506 175.510 -0.098 0.000 1.115 256 N CA 0.265 53.256 53.050 -0.099 0.000 0.724 256 N CB -0.949 37.489 38.487 -0.082 0.000 1.090 256 N HN 0.167 nan 8.380 nan 0.000 0.558 257 L N -0.245 120.907 121.223 -0.118 0.000 2.375 257 L HA 0.639 4.995 4.340 0.028 0.000 0.268 257 L C 0.739 177.562 176.870 -0.078 0.000 1.058 257 L CA -1.192 53.588 54.840 -0.101 0.000 0.803 257 L CB 1.005 42.987 42.059 -0.127 0.000 1.212 257 L HN -0.217 nan 8.230 nan 0.000 0.451 258 V N 1.869 121.757 119.914 -0.043 0.000 2.607 258 V HA 0.393 4.530 4.120 0.028 0.000 0.289 258 V C -0.054 176.059 176.094 0.030 0.000 1.053 258 V CA -0.396 61.908 62.300 0.006 0.000 0.996 258 V CB 1.943 33.787 31.823 0.035 0.000 0.995 258 V HN 0.474 nan 8.190 nan 0.000 0.476 259 V N 6.560 126.501 119.914 0.046 0.000 2.760 259 V HA 0.611 4.748 4.120 0.028 0.000 0.309 259 V C -0.527 175.608 176.094 0.069 0.000 1.077 259 V CA -0.561 61.768 62.300 0.049 0.000 0.910 259 V CB 2.054 33.879 31.823 0.003 0.000 1.008 259 V HN 0.794 nan 8.190 nan 0.000 0.424 260 I N 4.584 125.213 120.570 0.098 0.000 2.905 260 I HA 0.538 4.725 4.170 0.028 0.000 0.297 260 I C -2.548 173.646 176.117 0.129 0.000 1.358 260 I CA -1.826 59.523 61.300 0.080 0.000 0.975 260 I CB 1.292 39.326 38.000 0.057 0.000 1.857 260 I HN 0.363 nan 8.210 nan 0.000 0.612 261 P HA -0.027 nan 4.420 nan 0.000 0.265 261 P C -0.590 176.782 177.300 0.121 0.000 1.193 261 P CA 0.123 63.308 63.100 0.141 0.000 0.765 261 P CB 1.155 32.944 31.700 0.149 0.000 0.823 262 K N 2.152 122.604 120.400 0.087 0.000 2.172 262 K HA 0.434 4.771 4.320 0.028 0.000 0.276 262 K C -0.716 175.889 176.600 0.009 0.000 1.013 262 K CA -0.293 56.015 56.287 0.035 0.000 0.913 262 K CB 0.817 33.321 32.500 0.007 0.000 1.055 262 K HN 0.518 nan 8.250 nan 0.000 0.461 263 S N 2.155 117.844 115.700 -0.019 0.000 2.547 263 S HA 0.323 4.810 4.470 0.028 0.000 0.270 263 S C -0.230 174.338 174.600 -0.053 0.000 1.150 263 S CA -0.522 57.660 58.200 -0.030 0.000 0.850 263 S CB 1.204 64.405 63.200 0.002 0.000 1.118 263 S HN 0.401 nan 8.310 nan 0.000 0.461 264 V N 0.540 120.423 119.914 -0.052 0.000 3.528 264 V HA 0.440 4.577 4.120 0.028 0.000 0.294 264 V C 0.311 176.382 176.094 -0.039 0.000 1.404 264 V CA 0.042 62.311 62.300 -0.052 0.000 1.065 264 V CB -0.013 31.778 31.823 -0.053 0.000 0.904 264 V HN 0.719 nan 8.190 nan 0.000 0.435 265 T N 3.499 118.036 114.554 -0.028 0.000 2.727 265 T HA 0.359 4.726 4.350 0.028 0.000 0.298 265 T C -1.772 172.925 174.700 -0.006 0.000 0.942 265 T CA -0.741 61.349 62.100 -0.016 0.000 0.997 265 T CB 1.537 70.399 68.868 -0.010 0.000 0.917 265 T HN 0.202 nan 8.240 nan 0.000 0.487 266 P HA -0.113 nan 4.420 nan 0.000 0.218 266 P C 1.125 178.440 177.300 0.024 0.000 1.148 266 P CA 0.952 64.053 63.100 0.002 0.000 0.822 266 P CB 0.244 31.943 31.700 -0.001 0.000 0.784 267 E N -0.718 119.495 120.200 0.023 0.000 2.106 267 E HA -0.121 4.246 4.350 0.028 0.000 0.192 267 E C 2.054 178.686 176.600 0.052 0.000 0.984 267 E CA 1.005 57.425 56.400 0.034 0.000 0.806 267 E CB -0.515 29.198 29.700 0.023 0.000 0.750 267 E HN 0.218 nan 8.360 nan 0.000 0.458 268 R N 0.141 120.668 120.500 0.046 0.000 2.075 268 R HA 0.071 4.428 4.340 0.028 0.000 0.226 268 R C 2.324 178.689 176.300 0.109 0.000 1.114 268 R CA 0.851 56.989 56.100 0.063 0.000 0.972 268 R CB -0.292 30.032 30.300 0.041 0.000 0.869 268 R HN 0.152 nan 8.270 nan 0.000 0.437 269 I N 0.771 121.395 120.570 0.091 0.000 2.151 269 I HA -0.347 3.840 4.170 0.028 0.000 0.243 269 I C 2.579 178.872 176.117 0.293 0.000 1.080 269 I CA 1.546 62.930 61.300 0.140 0.000 1.339 269 I CB -0.432 37.567 38.000 -0.002 0.000 1.039 269 I HN 0.225 nan 8.210 nan 0.000 0.409 270 A N 0.489 123.426 122.820 0.196 0.000 1.851 270 A HA -0.309 4.028 4.320 0.028 0.000 0.216 270 A C 2.325 180.043 177.584 0.223 0.000 1.195 270 A CA 2.138 54.300 52.037 0.208 0.000 0.622 270 A CB -0.894 18.180 19.000 0.122 0.000 0.831 270 A HN 0.566 nan 8.150 nan 0.000 0.444 271 E N -0.162 120.133 120.200 0.158 0.000 2.097 271 E HA -0.291 4.076 4.350 0.028 0.000 0.196 271 E C 1.535 178.225 176.600 0.150 0.000 1.000 271 E CA 1.699 58.174 56.400 0.125 0.000 0.804 271 E CB -0.274 29.474 29.700 0.080 0.000 0.740 271 E HN 0.528 nan 8.360 nan 0.000 0.454 272 N N -0.443 118.376 118.700 0.197 0.000 2.381 272 N HA -0.116 4.641 4.740 0.028 0.000 0.182 272 N C 1.138 176.756 175.510 0.180 0.000 1.025 272 N CA 0.714 53.881 53.050 0.195 0.000 0.888 272 N CB -0.289 38.350 38.487 0.253 0.000 0.965 272 N HN 0.251 nan 8.380 nan 0.000 0.438 273 F N 1.072 121.060 119.950 0.062 0.000 2.743 273 F HA 0.167 4.710 4.527 0.028 0.000 0.297 273 F C 0.489 176.356 175.800 0.113 0.000 1.131 273 F CA 0.269 58.248 58.000 -0.035 0.000 1.426 273 F CB 0.349 39.260 39.000 -0.149 0.000 1.116 273 F HN -0.211 nan 8.300 nan 0.000 0.583 274 K N 1.121 121.638 120.400 0.195 0.000 2.751 274 K HA 0.185 4.522 4.320 0.028 0.000 0.252 274 K C 0.295 176.970 176.600 0.125 0.000 1.277 274 K CA 0.022 56.418 56.287 0.181 0.000 1.226 274 K CB 0.216 32.811 32.500 0.158 0.000 1.658 274 K HN 0.167 nan 8.250 nan 0.000 0.303 275 V N -2.803 117.118 119.914 0.012 0.000 3.252 275 V HA 0.230 4.367 4.120 0.028 0.000 0.320 275 V C 0.423 176.360 176.094 -0.261 0.000 1.459 275 V CA -0.233 62.054 62.300 -0.020 0.000 1.095 275 V CB -0.657 31.036 31.823 -0.217 0.000 0.997 275 V HN 0.298 nan 8.190 nan 0.000 0.469 276 F N 2.138 122.068 119.950 -0.033 0.000 2.695 276 F HA 0.320 4.863 4.527 0.028 0.000 0.303 276 F C 1.540 177.333 175.800 -0.011 0.000 1.091 276 F CA 0.235 58.182 58.000 -0.087 0.000 1.300 276 F CB 0.512 39.435 39.000 -0.127 0.000 1.071 276 F HN 0.357 nan 8.300 nan 0.000 0.578 277 D N -0.209 120.331 120.400 0.234 0.000 2.395 277 D HA 0.082 4.739 4.640 0.028 0.000 0.213 277 D C 0.063 176.520 176.300 0.263 0.000 1.110 277 D CA 0.034 54.159 54.000 0.209 0.000 0.835 277 D CB -0.519 40.393 40.800 0.187 0.000 0.965 277 D HN 0.208 nan 8.370 nan 0.000 0.505 278 F N -0.468 119.478 119.950 -0.008 0.000 2.664 278 F HA 0.725 5.269 4.527 0.028 0.000 0.317 278 F C -1.414 174.349 175.800 -0.061 0.000 1.108 278 F CA -1.598 56.393 58.000 -0.015 0.000 0.957 278 F CB 1.458 40.451 39.000 -0.012 0.000 1.365 278 F HN -0.156 nan 8.300 nan 0.000 0.475 279 E N 2.562 122.608 120.200 -0.256 0.000 2.246 279 E HA 0.511 4.878 4.350 0.028 0.000 0.266 279 E C -1.894 174.539 176.600 -0.278 0.000 0.880 279 E CA -0.783 55.412 56.400 -0.343 0.000 0.762 279 E CB 1.909 31.537 29.700 -0.121 0.000 1.180 279 E HN 0.875 nan 8.360 nan 0.000 0.416 280 L N 3.316 124.323 121.223 -0.360 0.000 2.397 280 L HA 0.237 4.594 4.340 0.028 0.000 0.271 280 L C 0.712 177.559 176.870 -0.037 0.000 1.148 280 L CA -0.356 54.368 54.840 -0.192 0.000 0.825 280 L CB 1.053 43.020 42.059 -0.154 0.000 1.117 280 L HN 0.666 nan 8.230 nan 0.000 0.456 281 S N 0.786 116.525 115.700 0.065 0.000 2.645 281 S HA 0.189 4.676 4.470 0.028 0.000 0.266 281 S C 1.067 175.681 174.600 0.023 0.000 1.258 281 S CA -0.595 57.635 58.200 0.049 0.000 0.990 281 S CB 1.515 64.761 63.200 0.077 0.000 0.967 281 S HN 0.586 nan 8.310 nan 0.000 0.556 282 S N 0.364 116.071 115.700 0.012 0.000 2.400 282 S HA -0.191 4.296 4.470 0.028 0.000 0.232 282 S C 1.877 176.480 174.600 0.004 0.000 1.025 282 S CA 1.491 59.694 58.200 0.005 0.000 0.993 282 S CB -0.558 62.641 63.200 -0.001 0.000 0.808 282 S HN 0.817 nan 8.310 nan 0.000 0.478 283 Q N 0.998 120.803 119.800 0.010 0.000 2.079 283 Q HA -0.172 4.185 4.340 0.028 0.000 0.200 283 Q C 1.263 177.255 176.000 -0.014 0.000 0.974 283 Q CA 1.453 57.256 55.803 0.001 0.000 0.840 283 Q CB -0.098 28.646 28.738 0.010 0.000 0.898 283 Q HN 0.379 nan 8.270 nan 0.000 0.430 284 D N 0.124 120.528 120.400 0.008 0.000 2.116 284 D HA -0.208 4.449 4.640 0.028 0.000 0.193 284 D C 1.903 178.157 176.300 -0.076 0.000 0.998 284 D CA 1.291 55.286 54.000 -0.009 0.000 0.836 284 D CB -0.122 40.712 40.800 0.057 0.000 0.951 284 D HN 0.325 nan 8.370 nan 0.000 0.449 285 M N 0.360 119.950 119.600 -0.016 0.000 2.086 285 M HA -0.091 4.406 4.480 0.028 0.000 0.261 285 M C 2.292 178.598 176.300 0.010 0.000 1.067 285 M CA 1.201 56.532 55.300 0.052 0.000 1.116 285 M CB -1.328 31.330 32.600 0.097 0.000 1.348 285 M HN -0.041 nan 8.290 nan 0.000 0.407 286 T N 0.508 115.047 114.554 -0.025 0.000 2.788 286 T HA -0.103 4.264 4.350 0.028 0.000 0.268 286 T C 1.822 176.436 174.700 -0.143 0.000 1.044 286 T CA 1.862 63.932 62.100 -0.050 0.000 1.139 286 T CB -0.265 68.583 68.868 -0.033 0.000 0.867 286 T HN 0.407 nan 8.240 nan 0.000 0.454 287 T N 2.398 116.838 114.554 -0.190 0.000 2.708 287 T HA -0.035 4.332 4.350 0.028 0.000 0.266 287 T C 1.820 176.048 174.700 -0.788 0.000 1.037 287 T CA 0.738 62.635 62.100 -0.338 0.000 1.146 287 T CB -0.330 68.421 68.868 -0.196 0.000 0.865 287 T HN 0.076 nan 8.240 nan 0.000 0.435 288 L N 0.776 121.588 121.223 -0.684 0.000 2.083 288 L HA 0.078 4.435 4.340 0.028 0.000 0.209 288 L C 2.319 178.814 176.870 -0.625 0.000 1.083 288 L CA 1.320 55.604 54.840 -0.927 0.000 0.752 288 L CB -1.286 40.059 42.059 -1.190 0.000 0.899 288 L HN 0.299 nan 8.230 nan 0.000 0.433 289 L N -0.709 120.359 121.223 -0.259 0.000 2.131 289 L HA -0.203 4.154 4.340 0.028 0.000 0.210 289 L C 2.543 179.384 176.870 -0.047 0.000 1.092 289 L CA 1.372 56.221 54.840 0.016 0.000 0.759 289 L CB -0.627 41.478 42.059 0.077 0.000 0.903 289 L HN 0.420 nan 8.230 nan 0.000 0.435 290 S N -1.066 114.521 115.700 -0.189 0.000 2.507 290 S HA -0.166 4.321 4.470 0.028 0.000 0.235 290 S C 1.624 176.295 174.600 0.119 0.000 0.988 290 S CA 0.553 58.712 58.200 -0.068 0.000 0.944 290 S CB -0.452 62.692 63.200 -0.095 0.000 0.762 290 S HN 0.398 nan 8.310 nan 0.000 0.526 291 Y N 1.925 122.284 120.300 0.098 0.000 2.529 291 Y HA 0.367 4.934 4.550 0.028 0.000 0.290 291 Y C 0.996 177.056 175.900 0.268 0.000 1.177 291 Y CA -1.574 56.634 58.100 0.179 0.000 1.305 291 Y CB -1.694 36.887 38.460 0.201 0.000 1.047 291 Y HN 0.330 nan 8.280 nan 0.000 0.522 292 N N 1.878 120.780 118.700 0.336 0.000 2.293 292 N HA -0.103 4.654 4.740 0.028 0.000 0.253 292 N C 0.610 176.271 175.510 0.252 0.000 1.248 292 N CA 0.586 53.813 53.050 0.295 0.000 0.845 292 N CB 0.425 39.022 38.487 0.183 0.000 1.073 292 N HN 0.275 nan 8.380 nan 0.000 0.464 293 R N 1.643 122.307 120.500 0.274 0.000 2.541 293 R HA 0.229 4.586 4.340 0.028 0.000 0.332 293 R C -0.421 176.010 176.300 0.218 0.000 0.951 293 R CA -0.540 55.673 56.100 0.189 0.000 1.136 293 R CB -0.057 30.298 30.300 0.092 0.000 1.449 293 R HN 0.537 nan 8.270 nan 0.000 0.531 294 N N 0.860 119.694 118.700 0.224 0.000 2.727 294 N HA -0.215 4.542 4.740 0.028 0.000 0.249 294 N C -1.110 174.547 175.510 0.245 0.000 1.048 294 N CA 1.128 54.285 53.050 0.179 0.000 0.714 294 N CB -1.022 37.539 38.487 0.124 0.000 0.959 294 N HN 0.393 nan 8.380 nan 0.000 0.544 295 W N 1.404 122.807 121.300 0.172 0.000 2.361 295 W HA 0.397 5.075 4.660 0.031 0.000 0.309 295 W C 0.083 176.770 176.519 0.280 0.000 1.122 295 W CA -0.665 56.803 57.345 0.205 0.000 1.208 295 W CB 0.679 30.264 29.460 0.210 0.000 1.246 295 W HN -0.045 nan 8.180 nan 0.000 0.490 296 R N 4.861 125.041 120.500 -0.534 0.000 2.445 296 R HA 0.322 4.678 4.340 0.028 0.000 0.308 296 R C 0.498 176.377 176.300 -0.701 0.000 0.961 296 R CA -0.664 55.159 56.100 -0.462 0.000 0.862 296 R CB 2.045 32.192 30.300 -0.255 0.000 1.144 296 R HN 0.510 nan 8.270 nan 0.000 0.447 297 V N 1.057 120.753 119.914 -0.364 0.000 2.488 297 V HA -0.112 4.024 4.120 0.028 0.000 0.246 297 V C 0.562 176.936 176.094 0.468 0.000 1.046 297 V CA 1.203 63.513 62.300 0.016 0.000 1.053 297 V CB 0.229 32.212 31.823 0.267 0.000 0.679 297 V HN 0.760 nan 8.190 nan 0.000 0.458 298 C N 1.435 120.981 119.300 0.410 0.000 2.362 298 C HA 0.813 5.290 4.460 0.028 0.000 0.309 298 C C 0.423 175.707 174.990 0.490 0.000 1.110 298 C CA -0.578 58.760 59.018 0.533 0.000 1.485 298 C CB -0.409 27.786 27.740 0.758 0.000 1.949 298 C HN 0.485 nan 8.230 nan 0.000 0.419 299 A N 3.239 126.219 122.820 0.265 0.000 3.124 299 A HA 0.459 4.796 4.320 0.028 0.000 0.295 299 A C -0.813 176.859 177.584 0.147 0.000 1.199 299 A CA -0.352 51.917 52.037 0.387 0.000 0.845 299 A CB -0.007 19.218 19.000 0.374 0.000 1.381 299 A HN 0.762 nan 8.150 nan 0.000 0.537 300 L N 1.662 122.879 121.223 -0.011 0.000 2.530 300 L HA 0.280 4.637 4.340 0.028 0.000 0.273 300 L C 0.931 177.770 176.870 -0.051 0.000 1.141 300 L CA 0.021 54.768 54.840 -0.155 0.000 0.905 300 L CB 0.457 42.383 42.059 -0.221 0.000 1.202 300 L HN 0.622 nan 8.230 nan 0.000 0.473 301 L N 4.946 126.111 121.223 -0.096 0.000 2.551 301 L HA 0.003 4.360 4.340 0.028 0.000 0.228 301 L C 2.127 178.920 176.870 -0.128 0.000 1.153 301 L CA 0.926 55.711 54.840 -0.091 0.000 0.851 301 L CB -0.521 41.495 42.059 -0.072 0.000 0.959 301 L HN 0.755 nan 8.230 nan 0.000 0.451 302 R N -2.489 117.938 120.500 -0.122 0.000 2.363 302 R HA 0.092 4.449 4.340 0.028 0.000 0.236 302 R C 0.783 177.019 176.300 -0.106 0.000 0.966 302 R CA 0.321 56.352 56.100 -0.115 0.000 1.100 302 R CB -0.934 29.297 30.300 -0.114 0.000 1.125 302 R HN 0.273 nan 8.270 nan 0.000 0.514 303 C N 0.854 120.095 119.300 -0.097 0.000 3.336 303 C HA 0.129 4.605 4.460 0.028 0.000 0.291 303 C C 2.338 177.233 174.990 -0.159 0.000 1.363 303 C CA 0.248 59.245 59.018 -0.035 0.000 1.737 303 C CB 0.202 27.999 27.740 0.095 0.000 2.274 303 C HN 0.646 nan 8.230 nan 0.000 0.663 304 T N -1.542 112.752 114.554 -0.432 0.000 2.849 304 T HA -0.141 4.226 4.350 0.028 0.000 0.270 304 T C 1.560 176.126 174.700 -0.223 0.000 1.066 304 T CA 2.067 63.737 62.100 -0.716 0.000 1.130 304 T CB -0.294 68.329 68.868 -0.408 0.000 0.864 304 T HN 0.385 nan 8.240 nan 0.000 0.481 305 S N -0.234 115.407 115.700 -0.100 0.000 2.558 305 S HA 0.103 4.590 4.470 0.028 0.000 0.217 305 S C 0.638 175.262 174.600 0.039 0.000 0.975 305 S CA -0.512 57.677 58.200 -0.018 0.000 0.912 305 S CB -0.482 62.687 63.200 -0.053 0.000 0.776 305 S HN 0.639 nan 8.310 nan 0.000 0.526 306 H N 2.879 121.945 119.070 -0.007 0.000 2.972 306 H HA 0.007 4.577 4.556 0.024 0.000 0.343 306 H C 1.507 176.868 175.328 0.056 0.000 1.054 306 H CA 0.832 56.897 56.048 0.028 0.000 1.412 306 H CB 0.699 30.496 29.762 0.059 0.000 1.385 306 H HN 0.271 nan 8.280 nan 0.000 0.600 307 K N 3.261 123.674 120.400 0.021 0.000 2.147 307 K HA -0.136 4.201 4.320 0.028 0.000 0.205 307 K C 0.058 176.724 176.600 0.109 0.000 1.049 307 K CA 1.781 58.100 56.287 0.054 0.000 0.936 307 K CB 0.257 32.740 32.500 -0.028 0.000 0.722 307 K HN 0.456 nan 8.250 nan 0.000 0.446 308 D N 0.102 120.616 120.400 0.189 0.000 2.340 308 D HA -0.025 4.632 4.640 0.028 0.000 0.217 308 D C -0.377 175.877 176.300 -0.076 0.000 1.081 308 D CA -0.221 53.800 54.000 0.034 0.000 0.842 308 D CB -0.306 40.504 40.800 0.016 0.000 0.934 308 D HN 0.194 nan 8.370 nan 0.000 0.511 309 Y N 3.486 123.711 120.300 -0.126 0.000 2.881 309 Y HA -0.040 4.525 4.550 0.025 0.000 0.335 309 Y C -1.292 174.335 175.900 -0.454 0.000 1.263 309 Y CA -0.992 56.920 58.100 -0.313 0.000 1.572 309 Y CB 0.927 39.188 38.460 -0.332 0.000 1.237 309 Y HN -0.043 nan 8.280 nan 0.000 0.568 310 P HA -0.023 nan 4.420 nan 0.000 0.245 310 P C 0.013 176.957 177.300 -0.594 0.000 1.203 310 P CA 0.847 63.453 63.100 -0.822 0.000 0.792 310 P CB 0.231 31.373 31.700 -0.929 0.000 0.997 311 F N -0.897 118.621 119.950 -0.719 0.000 2.684 311 F HA 0.233 4.781 4.527 0.034 0.000 0.298 311 F C 1.926 177.758 175.800 0.052 0.000 1.120 311 F CA -0.698 57.149 58.000 -0.255 0.000 1.332 311 F CB -0.869 38.009 39.000 -0.204 0.000 0.986 311 F HN -0.027 nan 8.300 nan 0.000 0.524 312 H N -0.846 118.420 119.070 0.325 0.000 2.384 312 H HA 0.055 4.627 4.556 0.027 0.000 0.300 312 H C 0.976 176.400 175.328 0.160 0.000 1.057 312 H CA 0.544 56.740 56.048 0.247 0.000 1.370 312 H CB -0.013 29.859 29.762 0.183 0.000 1.417 312 H HN 0.061 nan 8.280 nan 0.000 0.527 313 E N 1.562 121.896 120.200 0.222 0.000 2.437 313 E HA -0.081 4.286 4.350 0.028 0.000 0.263 313 E C 1.420 178.117 176.600 0.163 0.000 1.030 313 E CA 0.174 56.651 56.400 0.128 0.000 0.934 313 E CB 1.137 30.837 29.700 0.001 0.000 0.943 313 E HN 0.485 nan 8.360 nan 0.000 0.444 314 E N 3.055 123.364 120.200 0.181 0.000 2.033 314 E HA -0.203 4.163 4.350 0.028 0.000 0.199 314 E C 0.442 177.238 176.600 0.326 0.000 1.011 314 E CA 1.586 58.132 56.400 0.242 0.000 0.815 314 E CB -0.028 29.841 29.700 0.281 0.000 0.755 314 E HN 0.382 nan 8.360 nan 0.000 0.451 315 F N 0.000 120.030 119.950 0.133 0.000 2.286 315 F HA 0.000 4.546 4.527 0.031 0.000 0.279 315 F CA 0.000 58.079 58.000 0.131 0.000 1.383 315 F CB 0.000 39.035 39.000 0.058 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574