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 1vga_1_A DATA FIRST_RESID 3 DATA SEQUENCE RKYFVAANWK CNGTLESIKS LTNSFNNLDF DPSKLDVVVF PVSVHYDHTR DATA SEQUENCE KLLQSKFSTG IQNVSKFGNG SYTGEVSAEI AKDLNIEYVI IGHFERRKYF DATA SEQUENCE HETDEDVREK LQASLKNNLK AVVCFGESLE QREQNKTIEV ITKQVKAFVD DATA SEQUENCE LIDNFDNVIL VYEPLFAIGT GKTATPEQAQ LVHKEIRKIV KDTCGEKQAN DATA SEQUENCE QIRILYGGSV NTENCSSLIQ QEDIDGFLVG NASLKESFVD IIKSAM 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.284 176.300 -0.026 0.000 0.893 3 R CA 0.000 56.114 56.100 0.022 0.000 0.921 3 R CB 0.000 30.359 30.300 0.098 0.000 0.687 4 K N 2.243 122.675 120.400 0.054 0.000 2.312 4 K HA 0.202 4.689 4.320 0.278 0.000 0.287 4 K C -0.645 176.084 176.600 0.215 0.000 1.062 4 K CA -0.315 56.014 56.287 0.069 0.000 0.934 4 K CB 0.413 32.983 32.500 0.116 0.000 1.027 4 K HN 0.326 nan 8.250 nan 0.000 0.478 5 Y N 2.887 123.231 120.300 0.073 0.000 2.511 5 Y HA 0.084 4.803 4.550 0.281 0.000 0.347 5 Y C -0.082 175.908 175.900 0.150 0.000 1.257 5 Y CA -0.212 57.928 58.100 0.066 0.000 1.469 5 Y CB 0.251 38.707 38.460 -0.008 0.000 1.353 5 Y HN 0.460 nan 8.280 nan 0.000 0.617 6 F N 1.349 121.356 119.950 0.094 0.000 2.617 6 F HA 0.572 5.259 4.527 0.267 0.000 0.325 6 F C -1.621 174.173 175.800 -0.010 0.000 1.179 6 F CA -0.990 57.033 58.000 0.038 0.000 0.965 6 F CB 1.015 40.047 39.000 0.055 0.000 1.232 6 F HN 0.075 nan 8.300 nan 0.000 0.461 7 V N 5.531 125.427 119.914 -0.030 0.000 2.444 7 V HA 0.864 5.151 4.120 0.278 0.000 0.294 7 V C -0.382 175.757 176.094 0.075 0.000 1.022 7 V CA -0.577 61.785 62.300 0.104 0.000 0.850 7 V CB 1.247 33.080 31.823 0.017 0.000 0.992 7 V HN 0.951 nan 8.190 nan 0.000 0.426 8 A N 3.806 126.808 122.820 0.304 0.000 2.365 8 A HA 0.947 5.434 4.320 0.278 0.000 0.318 8 A C -0.132 177.650 177.584 0.331 0.000 1.091 8 A CA -0.468 51.751 52.037 0.302 0.000 0.763 8 A CB 1.695 20.995 19.000 0.500 0.000 1.248 8 A HN 1.307 nan 8.150 nan 0.000 0.442 9 A N 2.186 125.090 122.820 0.139 0.000 2.253 9 A HA 0.562 5.049 4.320 0.278 0.000 0.316 9 A C -0.243 177.324 177.584 -0.029 0.000 1.327 9 A CA -0.564 51.372 52.037 -0.168 0.000 0.917 9 A CB -0.160 18.513 19.000 -0.545 0.000 1.162 9 A HN 0.741 nan 8.150 nan 0.000 0.535 10 N N 2.996 121.737 118.700 0.068 0.000 2.589 10 N HA 0.149 5.056 4.740 0.278 0.000 0.232 10 N C -0.015 175.609 175.510 0.191 0.000 1.015 10 N CA -0.698 52.406 53.050 0.089 0.000 0.931 10 N CB 0.179 38.681 38.487 0.026 0.000 1.150 10 N HN 0.656 nan 8.380 nan 0.000 0.512 11 W N 3.553 124.874 121.300 0.034 0.000 2.961 11 W HA 0.125 4.778 4.660 -0.012 0.000 0.240 11 W C 1.053 177.568 176.519 -0.008 0.000 1.305 11 W CA -0.374 56.971 57.345 0.001 0.000 1.465 11 W CB -0.788 28.684 29.460 0.020 0.000 1.135 11 W HN 0.544 nan 8.180 nan 0.000 0.688 12 K N -0.963 119.538 120.400 0.168 0.000 2.179 12 K HA -0.357 4.129 4.320 0.278 0.000 0.144 12 K C 0.390 177.033 176.600 0.071 0.000 1.469 12 K CA 1.477 57.788 56.287 0.041 0.000 0.623 12 K CB -1.551 30.946 32.500 -0.004 0.000 0.552 12 K HN 0.052 nan 8.250 nan 0.000 0.958 13 C N 3.352 122.667 119.300 0.025 0.000 2.379 13 C HA 0.386 5.013 4.460 0.278 0.000 0.476 13 C C -0.919 174.086 174.990 0.025 0.000 1.068 13 C CA -0.266 58.763 59.018 0.018 0.000 1.406 13 C CB -2.293 25.437 27.740 -0.015 0.000 1.496 13 C HN 0.452 nan 8.230 nan 0.000 0.551 14 N N 0.946 119.683 118.700 0.062 0.000 2.396 14 N HA 0.824 5.730 4.740 0.278 0.000 0.275 14 N C -0.612 174.917 175.510 0.031 0.000 1.218 14 N CA 0.247 53.307 53.050 0.016 0.000 0.812 14 N CB 1.964 40.425 38.487 -0.043 0.000 1.592 14 N HN 0.764 nan 8.380 nan 0.000 0.480 15 G N -0.220 108.566 108.800 -0.024 0.000 2.402 15 G HA2 0.311 4.437 3.960 0.278 0.000 0.666 15 G HA3 0.311 4.437 3.960 0.278 0.000 0.666 15 G C -1.125 173.765 174.900 -0.017 0.000 1.402 15 G CA -0.511 44.533 45.100 -0.093 0.000 0.920 15 G HN 0.794 nan 8.290 nan 0.000 0.651 16 T N -0.838 113.603 114.554 -0.188 0.000 2.883 16 T HA 0.674 5.191 4.350 0.278 0.000 0.296 16 T C 1.588 176.117 174.700 -0.284 0.000 1.117 16 T CA -0.374 61.632 62.100 -0.156 0.000 1.006 16 T CB 1.717 70.520 68.868 -0.109 0.000 1.191 16 T HN 0.754 nan 8.240 nan 0.000 0.508 17 L N 0.322 121.382 121.223 -0.272 0.000 2.081 17 L HA -0.109 4.398 4.340 0.278 0.000 0.212 17 L C 2.779 179.576 176.870 -0.123 0.000 1.080 17 L CA 1.447 56.071 54.840 -0.359 0.000 0.754 17 L CB -0.467 41.362 42.059 -0.382 0.000 0.893 17 L HN 0.712 nan 8.230 nan 0.000 0.433 18 E N -0.183 119.948 120.200 -0.116 0.000 2.107 18 E HA -0.133 4.384 4.350 0.278 0.000 0.191 18 E C 2.417 178.949 176.600 -0.114 0.000 0.982 18 E CA 1.486 57.838 56.400 -0.080 0.000 0.809 18 E CB -0.178 29.478 29.700 -0.075 0.000 0.756 18 E HN 0.543 nan 8.360 nan 0.000 0.459 19 S N 0.880 116.482 115.700 -0.163 0.000 2.402 19 S HA -0.085 4.552 4.470 0.278 0.000 0.229 19 S C 2.003 176.424 174.600 -0.298 0.000 1.021 19 S CA 0.560 58.628 58.200 -0.220 0.000 0.974 19 S CB -0.190 62.863 63.200 -0.246 0.000 0.800 19 S HN 0.051 nan 8.310 nan 0.000 0.484 20 I N 2.319 122.716 120.570 -0.288 0.000 2.315 20 I HA -0.053 4.283 4.170 0.278 0.000 0.248 20 I C 2.471 178.462 176.117 -0.210 0.000 1.117 20 I CA 1.191 62.307 61.300 -0.307 0.000 1.404 20 I CB -1.159 36.755 38.000 -0.144 0.000 1.071 20 I HN 0.375 nan 8.210 nan 0.000 0.419 21 K N 0.615 120.953 120.400 -0.104 0.000 2.026 21 K HA -0.116 4.371 4.320 0.278 0.000 0.208 21 K C 2.318 178.836 176.600 -0.137 0.000 1.048 21 K CA 1.746 57.968 56.287 -0.109 0.000 0.929 21 K CB -0.134 32.345 32.500 -0.035 0.000 0.713 21 K HN 0.173 nan 8.250 nan 0.000 0.439 22 S N 1.354 116.969 115.700 -0.143 0.000 2.355 22 S HA -0.126 4.511 4.470 0.278 0.000 0.222 22 S C 1.850 176.337 174.600 -0.189 0.000 1.031 22 S CA 0.923 59.042 58.200 -0.135 0.000 0.993 22 S CB -0.226 62.901 63.200 -0.121 0.000 0.859 22 S HN 0.146 nan 8.310 nan 0.000 0.453 23 L N 2.159 123.198 121.223 -0.308 0.000 2.027 23 L HA -0.104 4.403 4.340 0.278 0.000 0.206 23 L C 2.653 179.148 176.870 -0.624 0.000 1.074 23 L CA 2.298 56.841 54.840 -0.494 0.000 0.745 23 L CB -1.480 40.161 42.059 -0.698 0.000 0.898 23 L HN 0.506 nan 8.230 nan 0.000 0.433 24 T N -3.275 111.005 114.554 -0.457 0.000 2.788 24 T HA -0.171 4.346 4.350 0.278 0.000 0.268 24 T C 1.865 176.485 174.700 -0.134 0.000 1.044 24 T CA 1.389 63.292 62.100 -0.327 0.000 1.139 24 T CB -0.685 68.061 68.868 -0.204 0.000 0.867 24 T HN 0.340 nan 8.240 nan 0.000 0.454 25 N N 1.483 120.122 118.700 -0.103 0.000 2.120 25 N HA -0.041 4.866 4.740 0.278 0.000 0.188 25 N C 2.252 177.801 175.510 0.066 0.000 1.024 25 N CA 1.476 54.520 53.050 -0.010 0.000 0.852 25 N CB -0.484 37.988 38.487 -0.025 0.000 1.003 25 N HN 0.455 nan 8.380 nan 0.000 0.424 26 S N 0.764 116.497 115.700 0.055 0.000 2.356 26 S HA -0.030 4.607 4.470 0.278 0.000 0.223 26 S C 1.718 176.548 174.600 0.382 0.000 1.032 26 S CA 0.685 58.992 58.200 0.178 0.000 1.005 26 S CB -0.274 63.027 63.200 0.169 0.000 0.867 26 S HN 0.206 nan 8.310 nan 0.000 0.449 27 F N 2.650 122.664 119.950 0.107 0.000 2.134 27 F HA -0.034 4.639 4.527 0.243 0.000 0.299 27 F C 2.216 178.248 175.800 0.387 0.000 1.097 27 F CA 0.396 58.505 58.000 0.182 0.000 1.264 27 F CB -1.413 37.494 39.000 -0.154 0.000 1.001 27 F HN 0.176 nan 8.300 nan 0.000 0.479 28 N N 0.520 119.502 118.700 0.470 0.000 2.272 28 N HA -0.178 4.729 4.740 0.278 0.000 0.185 28 N C 1.333 177.039 175.510 0.327 0.000 1.014 28 N CA 0.973 54.298 53.050 0.459 0.000 0.870 28 N CB -0.884 37.755 38.487 0.253 0.000 0.975 28 N HN 0.483 nan 8.380 nan 0.000 0.433 29 N N 0.036 118.896 118.700 0.267 0.000 2.453 29 N HA -0.083 4.823 4.740 0.278 0.000 0.183 29 N C 0.150 175.773 175.510 0.188 0.000 1.041 29 N CA -0.135 53.027 53.050 0.186 0.000 0.900 29 N CB 0.103 38.680 38.487 0.150 0.000 0.961 29 N HN 0.097 nan 8.380 nan 0.000 0.443 30 L N 1.660 123.042 121.223 0.264 0.000 2.361 30 L HA 0.133 4.640 4.340 0.278 0.000 0.278 30 L C -0.550 176.463 176.870 0.239 0.000 1.113 30 L CA -0.113 54.865 54.840 0.231 0.000 0.849 30 L CB 0.701 42.901 42.059 0.234 0.000 1.155 30 L HN -0.091 nan 8.230 nan 0.000 0.452 31 D N 5.167 125.657 120.400 0.150 0.000 2.347 31 D HA 0.400 5.206 4.640 0.278 0.000 0.235 31 D C -1.007 175.372 176.300 0.131 0.000 1.149 31 D CA 0.018 54.064 54.000 0.076 0.000 0.850 31 D CB 0.129 40.949 40.800 0.032 0.000 1.061 31 D HN 0.317 nan 8.370 nan 0.000 0.487 32 F N 1.180 121.066 119.950 -0.107 0.000 2.626 32 F HA 0.481 5.177 4.527 0.283 0.000 0.311 32 F C -1.106 174.620 175.800 -0.124 0.000 1.088 32 F CA -1.352 56.579 58.000 -0.116 0.000 0.949 32 F CB 1.208 40.117 39.000 -0.152 0.000 1.322 32 F HN -0.017 nan 8.300 nan 0.000 0.461 33 D N 3.805 124.183 120.400 -0.037 0.000 2.396 33 D HA 0.315 5.122 4.640 0.278 0.000 0.225 33 D C -1.716 174.560 176.300 -0.039 0.000 1.121 33 D CA -2.531 51.391 54.000 -0.130 0.000 0.853 33 D CB 1.791 42.568 40.800 -0.039 0.000 1.043 33 D HN 0.375 nan 8.370 nan 0.000 0.500 34 P HA -0.122 nan 4.420 nan 0.000 0.228 34 P C 0.963 178.284 177.300 0.035 0.000 1.151 34 P CA 0.590 63.684 63.100 -0.009 0.000 0.770 34 P CB 0.239 31.859 31.700 -0.133 0.000 0.786 35 S N -1.020 114.681 115.700 0.002 0.000 2.528 35 S HA 0.092 4.729 4.470 0.278 0.000 0.219 35 S C 1.698 176.319 174.600 0.034 0.000 0.985 35 S CA 0.213 58.424 58.200 0.019 0.000 0.914 35 S CB -0.432 62.766 63.200 -0.003 0.000 0.776 35 S HN 0.169 nan 8.310 nan 0.000 0.526 36 K N -0.240 120.187 120.400 0.044 0.000 2.348 36 K HA 0.405 4.892 4.320 0.278 0.000 0.194 36 K C -0.487 176.150 176.600 0.061 0.000 1.052 36 K CA 0.038 56.349 56.287 0.039 0.000 1.004 36 K CB 0.393 32.910 32.500 0.028 0.000 0.873 36 K HN 0.345 nan 8.250 nan 0.000 0.523 37 L N 0.975 122.261 121.223 0.105 0.000 2.482 37 L HA 0.358 4.865 4.340 0.278 0.000 0.263 37 L C -2.145 174.778 176.870 0.089 0.000 0.957 37 L CA -0.563 54.339 54.840 0.103 0.000 0.836 37 L CB 2.121 44.225 42.059 0.076 0.000 1.324 37 L HN -0.139 nan 8.230 nan 0.000 0.406 38 D N 3.731 124.146 120.400 0.024 0.000 2.249 38 D HA 0.500 5.307 4.640 0.278 0.000 0.246 38 D C -0.859 175.235 176.300 -0.343 0.000 1.114 38 D CA 0.149 54.076 54.000 -0.122 0.000 0.854 38 D CB 2.266 42.954 40.800 -0.186 0.000 1.132 38 D HN 0.324 nan 8.370 nan 0.000 0.461 39 V N 3.058 122.806 119.914 -0.276 0.000 2.409 39 V HA 0.269 4.555 4.120 0.278 0.000 0.290 39 V C -0.031 175.956 176.094 -0.179 0.000 1.017 39 V CA -0.774 61.355 62.300 -0.284 0.000 0.841 39 V CB 1.898 33.472 31.823 -0.415 0.000 1.003 39 V HN 0.244 nan 8.190 nan 0.000 0.426 40 V N 5.371 125.079 119.914 -0.343 0.000 2.495 40 V HA 0.583 4.870 4.120 0.278 0.000 0.298 40 V C -0.208 175.680 176.094 -0.343 0.000 1.031 40 V CA -0.742 61.307 62.300 -0.419 0.000 0.871 40 V CB 2.069 33.425 31.823 -0.778 0.000 0.988 40 V HN 0.549 nan 8.190 nan 0.000 0.432 41 V N 4.678 124.323 119.914 -0.449 0.000 2.417 41 V HA 0.499 4.786 4.120 0.278 0.000 0.291 41 V C -0.833 174.839 176.094 -0.703 0.000 1.024 41 V CA -0.342 61.619 62.300 -0.565 0.000 0.861 41 V CB 1.512 32.963 31.823 -0.620 0.000 0.985 41 V HN 0.723 nan 8.190 nan 0.000 0.436 42 F N 7.016 126.692 119.950 -0.458 0.000 2.307 42 F HA 0.449 5.113 4.527 0.229 0.000 0.369 42 F C -1.941 173.715 175.800 -0.240 0.000 1.076 42 F CA -2.147 55.717 58.000 -0.226 0.000 1.149 42 F CB 1.411 40.353 39.000 -0.097 0.000 1.410 42 F HN 0.337 nan 8.300 nan 0.000 0.481 43 P HA 0.225 nan 4.420 nan 0.000 0.281 43 P C -0.251 177.226 177.300 0.295 0.000 1.281 43 P CA -0.301 62.942 63.100 0.238 0.000 0.811 43 P CB 1.796 33.643 31.700 0.245 0.000 1.154 44 V N 1.145 121.253 119.914 0.323 0.000 2.872 44 V HA -0.074 4.213 4.120 0.278 0.000 0.307 44 V C 2.376 178.547 176.094 0.128 0.000 1.072 44 V CA 1.030 63.410 62.300 0.133 0.000 1.148 44 V CB 0.096 31.888 31.823 -0.052 0.000 0.954 44 V HN 0.840 nan 8.190 nan 0.000 0.490 45 S N 3.912 119.653 115.700 0.068 0.000 2.378 45 S HA -0.219 4.418 4.470 0.278 0.000 0.229 45 S C 1.661 176.319 174.600 0.097 0.000 1.052 45 S CA 1.924 60.170 58.200 0.077 0.000 1.084 45 S CB -1.010 62.196 63.200 0.011 0.000 0.950 45 S HN 1.198 nan 8.310 nan 0.000 0.440 46 V N -0.870 119.045 119.914 0.002 0.000 3.241 46 V HA 0.047 4.333 4.120 0.278 0.000 0.269 46 V C 1.765 177.939 176.094 0.134 0.000 1.151 46 V CA 1.677 63.986 62.300 0.016 0.000 1.158 46 V CB -1.635 30.144 31.823 -0.073 0.000 0.764 46 V HN 0.679 nan 8.190 nan 0.000 0.508 47 H N -2.635 116.521 119.070 0.144 0.000 2.622 47 H HA 0.175 4.887 4.556 0.260 0.000 0.269 47 H C 1.753 177.200 175.328 0.200 0.000 0.977 47 H CA 0.509 56.659 56.048 0.170 0.000 1.179 47 H CB 0.287 30.168 29.762 0.197 0.000 1.458 47 H HN 0.495 nan 8.280 nan 0.000 0.531 48 Y N 2.084 122.509 120.300 0.207 0.000 2.081 48 Y HA -0.339 4.371 4.550 0.267 0.000 0.280 48 Y C 2.164 178.132 175.900 0.112 0.000 1.163 48 Y CA 2.240 60.417 58.100 0.129 0.000 1.135 48 Y CB -0.155 38.353 38.460 0.081 0.000 0.970 48 Y HN 0.166 nan 8.280 nan 0.000 0.498 49 D N -1.379 119.172 120.400 0.251 0.000 2.092 49 D HA -0.282 4.524 4.640 0.278 0.000 0.193 49 D C 2.333 178.669 176.300 0.061 0.000 0.994 49 D CA 1.892 55.982 54.000 0.150 0.000 0.828 49 D CB -0.556 40.354 40.800 0.183 0.000 0.963 49 D HN 0.557 nan 8.370 nan 0.000 0.450 50 H N -0.861 118.220 119.070 0.018 0.000 2.319 50 H HA -0.118 4.601 4.556 0.272 0.000 0.299 50 H C 1.650 176.944 175.328 -0.056 0.000 1.092 50 H CA 1.912 57.953 56.048 -0.012 0.000 1.302 50 H CB 0.022 29.785 29.762 0.002 0.000 1.373 50 H HN 0.205 nan 8.280 nan 0.000 0.497 51 T N 0.434 114.949 114.554 -0.065 0.000 2.737 51 T HA -0.130 4.387 4.350 0.278 0.000 0.265 51 T C 2.108 176.653 174.700 -0.259 0.000 1.038 51 T CA 1.375 63.382 62.100 -0.155 0.000 1.144 51 T CB -0.200 68.623 68.868 -0.075 0.000 0.866 51 T HN 0.214 nan 8.240 nan 0.000 0.434 52 R N 1.610 121.887 120.500 -0.372 0.000 2.105 52 R HA 0.009 4.516 4.340 0.278 0.000 0.239 52 R C 2.102 178.302 176.300 -0.166 0.000 1.135 52 R CA 1.596 57.492 56.100 -0.340 0.000 0.967 52 R CB -0.270 29.754 30.300 -0.461 0.000 0.861 52 R HN 0.323 nan 8.270 nan 0.000 0.442 53 K N -0.328 119.986 120.400 -0.142 0.000 2.062 53 K HA -0.019 4.468 4.320 0.278 0.000 0.205 53 K C 2.039 178.573 176.600 -0.110 0.000 1.051 53 K CA 1.414 57.645 56.287 -0.094 0.000 0.941 53 K CB -0.122 32.338 32.500 -0.067 0.000 0.719 53 K HN 0.174 nan 8.250 nan 0.000 0.440 54 L N 1.065 122.176 121.223 -0.185 0.000 2.093 54 L HA -0.061 4.445 4.340 0.278 0.000 0.208 54 L C 0.936 177.747 176.870 -0.098 0.000 1.085 54 L CA 0.423 55.156 54.840 -0.178 0.000 0.755 54 L CB -0.196 41.684 42.059 -0.300 0.000 0.904 54 L HN 0.120 nan 8.230 nan 0.000 0.435 55 L N 0.424 121.591 121.223 -0.094 0.000 2.416 55 L HA 0.061 4.568 4.340 0.278 0.000 0.272 55 L C 0.490 177.427 176.870 0.112 0.000 1.161 55 L CA -0.038 54.793 54.840 -0.014 0.000 0.845 55 L CB 0.586 42.599 42.059 -0.077 0.000 1.119 55 L HN 0.194 nan 8.230 nan 0.000 0.464 56 Q N 0.737 120.694 119.800 0.262 0.000 2.454 56 Q HA -0.002 4.505 4.340 0.278 0.000 0.247 56 Q C 1.299 177.415 176.000 0.193 0.000 1.028 56 Q CA 0.223 56.148 55.803 0.204 0.000 0.910 56 Q CB 0.938 29.798 28.738 0.203 0.000 1.276 56 Q HN 0.820 nan 8.270 nan 0.000 0.489 57 S N 1.104 116.848 115.700 0.074 0.000 2.440 57 S HA -0.225 4.412 4.470 0.278 0.000 0.238 57 S C 1.429 176.029 174.600 0.001 0.000 1.010 57 S CA 1.500 59.723 58.200 0.040 0.000 0.972 57 S CB -0.245 62.957 63.200 0.003 0.000 0.774 57 S HN 0.690 nan 8.310 nan 0.000 0.501 58 K N 0.136 120.470 120.400 -0.109 0.000 2.209 58 K HA -0.009 4.477 4.320 0.278 0.000 0.204 58 K C -0.216 176.289 176.600 -0.159 0.000 1.048 58 K CA 0.476 56.566 56.287 -0.329 0.000 0.940 58 K CB -0.494 31.509 32.500 -0.828 0.000 0.729 58 K HN 0.392 nan 8.250 nan 0.000 0.451 59 F N 2.408 122.432 119.950 0.123 0.000 2.396 59 F HA 0.182 4.880 4.527 0.286 0.000 0.343 59 F C 0.574 176.406 175.800 0.053 0.000 1.104 59 F CA -0.545 57.554 58.000 0.165 0.000 1.161 59 F CB 1.429 40.514 39.000 0.142 0.000 1.146 59 F HN -0.103 nan 8.300 nan 0.000 0.522 60 S N 0.782 116.605 115.700 0.205 0.000 2.687 60 S HA 0.751 5.387 4.470 0.278 0.000 0.283 60 S C -0.079 174.523 174.600 0.004 0.000 1.170 60 S CA -0.764 57.511 58.200 0.125 0.000 1.008 60 S CB 1.570 64.871 63.200 0.169 0.000 1.026 60 S HN 0.698 nan 8.310 nan 0.000 0.541 61 T N -1.562 113.006 114.554 0.024 0.000 2.883 61 T HA 0.903 5.420 4.350 0.278 0.000 0.296 61 T C -0.190 174.511 174.700 0.001 0.000 1.117 61 T CA -0.757 61.276 62.100 -0.112 0.000 1.006 61 T CB 1.800 70.597 68.868 -0.117 0.000 1.191 61 T HN 0.898 nan 8.240 nan 0.000 0.508 62 G N -0.040 108.687 108.800 -0.121 0.000 2.548 62 G HA2 0.635 4.762 3.960 0.278 0.000 0.301 62 G HA3 0.635 4.762 3.960 0.278 0.000 0.301 62 G C -1.496 173.599 174.900 0.326 0.000 1.349 62 G CA -0.801 44.355 45.100 0.093 0.000 0.792 62 G HN 1.225 nan 8.290 nan 0.000 0.481 63 I N -2.483 118.335 120.570 0.412 0.000 2.797 63 I HA 0.529 4.865 4.170 0.278 0.000 0.307 63 I C 0.655 176.969 176.117 0.328 0.000 1.033 63 I CA -1.084 60.411 61.300 0.325 0.000 1.071 63 I CB 2.338 40.397 38.000 0.097 0.000 1.255 63 I HN 0.528 nan 8.210 nan 0.000 0.445 64 Q N 1.525 121.424 119.800 0.166 0.000 2.472 64 Q HA 0.089 4.596 4.340 0.278 0.000 0.208 64 Q C -0.316 175.659 176.000 -0.042 0.000 0.958 64 Q CA 0.643 56.444 55.803 -0.003 0.000 0.932 64 Q CB -0.032 28.691 28.738 -0.026 0.000 1.007 64 Q HN 0.707 nan 8.270 nan 0.000 0.508 65 N N -1.448 117.248 118.700 -0.005 0.000 3.043 65 N HA 0.382 5.289 4.740 0.278 0.000 0.243 65 N C -2.231 173.273 175.510 -0.011 0.000 1.347 65 N CA -0.579 52.457 53.050 -0.023 0.000 0.896 65 N CB 1.843 40.301 38.487 -0.048 0.000 1.501 65 N HN -0.120 nan 8.380 nan 0.000 0.504 66 V N 0.196 120.098 119.914 -0.019 0.000 3.147 66 V HA 0.716 5.003 4.120 0.278 0.000 0.306 66 V C -0.786 175.291 176.094 -0.029 0.000 1.209 66 V CA -0.521 61.767 62.300 -0.019 0.000 1.023 66 V CB 2.026 33.840 31.823 -0.016 0.000 1.059 66 V HN 0.798 nan 8.190 nan 0.000 0.435 67 S N 2.009 117.695 115.700 -0.023 0.000 2.610 67 S HA 0.369 5.005 4.470 0.278 0.000 0.273 67 S C 0.832 175.371 174.600 -0.103 0.000 1.274 67 S CA 0.254 58.438 58.200 -0.027 0.000 1.023 67 S CB 1.156 64.377 63.200 0.034 0.000 0.962 67 S HN 0.897 nan 8.310 nan 0.000 0.523 68 K N 2.133 122.395 120.400 -0.230 0.000 2.356 68 K HA 0.157 4.644 4.320 0.278 0.000 0.195 68 K C -0.410 175.940 176.600 -0.417 0.000 1.037 68 K CA 0.257 56.337 56.287 -0.344 0.000 1.014 68 K CB -0.089 32.125 32.500 -0.477 0.000 0.815 68 K HN 0.417 nan 8.250 nan 0.000 0.507 69 F N 1.921 121.691 119.950 -0.299 0.000 2.371 69 F HA 0.405 5.097 4.527 0.276 0.000 0.329 69 F C 1.522 177.127 175.800 -0.326 0.000 1.107 69 F CA -0.520 57.177 58.000 -0.504 0.000 1.137 69 F CB 1.003 39.229 39.000 -1.289 0.000 1.214 69 F HN 0.042 nan 8.300 nan 0.000 0.536 70 G N 1.022 109.814 108.800 -0.013 0.000 2.624 70 G HA2 0.143 4.270 3.960 0.278 0.000 0.217 70 G HA3 0.143 4.270 3.960 0.278 0.000 0.217 70 G C -0.534 174.441 174.900 0.125 0.000 1.506 70 G CA -0.919 44.208 45.100 0.045 0.000 1.072 70 G HN 0.676 nan 8.290 nan 0.000 0.568 71 N N -0.547 118.235 118.700 0.137 0.000 2.453 71 N HA 0.464 5.371 4.740 0.278 0.000 0.253 71 N C 0.409 176.074 175.510 0.259 0.000 1.252 71 N CA 1.006 54.154 53.050 0.162 0.000 0.917 71 N CB 0.870 39.411 38.487 0.090 0.000 1.117 71 N HN 0.921 nan 8.380 nan 0.000 0.442 72 G N -0.681 108.245 108.800 0.210 0.000 2.332 72 G HA2 -0.093 4.034 3.960 0.278 0.000 0.265 72 G HA3 -0.093 4.034 3.960 0.278 0.000 0.265 72 G C -1.224 173.517 174.900 -0.266 0.000 1.329 72 G CA -0.854 44.267 45.100 0.034 0.000 0.949 72 G HN 0.371 nan 8.290 nan 0.000 0.476 73 S N 0.989 116.271 115.700 -0.696 0.000 4.120 73 S HA 0.425 5.062 4.470 0.278 0.000 0.215 73 S C -1.090 172.866 174.600 -1.075 0.000 1.347 73 S CA 0.180 57.962 58.200 -0.697 0.000 0.889 73 S CB -0.726 62.161 63.200 -0.522 0.000 1.585 73 S HN 0.412 nan 8.310 nan 0.000 0.447 74 Y N 0.124 120.334 120.300 -0.150 0.000 2.535 74 Y HA 0.235 4.952 4.550 0.278 0.000 0.351 74 Y C 0.700 176.539 175.900 -0.102 0.000 1.050 74 Y CA -1.226 56.758 58.100 -0.192 0.000 1.168 74 Y CB -0.426 37.902 38.460 -0.220 0.000 1.116 74 Y HN 0.116 nan 8.280 nan 0.000 0.654 75 T N 1.351 115.884 114.554 -0.034 0.000 2.891 75 T HA 0.271 4.788 4.350 0.278 0.000 0.296 75 T C 1.322 176.027 174.700 0.009 0.000 1.025 75 T CA 1.851 63.940 62.100 -0.019 0.000 1.149 75 T CB 0.275 69.119 68.868 -0.040 0.000 1.007 75 T HN 1.051 nan 8.240 nan 0.000 0.528 76 G N 2.602 111.406 108.800 0.007 0.000 2.199 76 G HA2 -0.200 3.926 3.960 0.278 0.000 0.254 76 G HA3 -0.200 3.926 3.960 0.278 0.000 0.254 76 G C 0.030 174.936 174.900 0.010 0.000 0.982 76 G CA -0.184 44.916 45.100 -0.001 0.000 0.632 76 G HN 0.637 nan 8.290 nan 0.000 0.529 77 E N -0.317 119.912 120.200 0.048 0.000 2.250 77 E HA 0.628 5.144 4.350 0.278 0.000 0.269 77 E C -0.140 176.487 176.600 0.045 0.000 1.018 77 E CA -0.611 55.825 56.400 0.059 0.000 0.873 77 E CB 2.105 31.880 29.700 0.124 0.000 1.134 77 E HN 0.216 nan 8.360 nan 0.000 0.403 78 V N 2.064 121.993 119.914 0.025 0.000 2.378 78 V HA 0.168 4.454 4.120 0.278 0.000 0.288 78 V C 0.302 176.404 176.094 0.012 0.000 1.016 78 V CA -0.726 61.580 62.300 0.010 0.000 0.840 78 V CB 1.296 33.110 31.823 -0.015 0.000 0.994 78 V HN 0.713 nan 8.190 nan 0.000 0.431 79 S N 4.147 119.860 115.700 0.022 0.000 2.603 79 S HA 0.519 5.156 4.470 0.278 0.000 0.268 79 S C 1.375 175.971 174.600 -0.006 0.000 1.317 79 S CA 0.112 58.321 58.200 0.015 0.000 1.012 79 S CB 1.701 64.923 63.200 0.037 0.000 0.926 79 S HN 1.027 nan 8.310 nan 0.000 0.539 80 A N 1.136 123.948 122.820 -0.013 0.000 1.969 80 A HA -0.017 4.470 4.320 0.278 0.000 0.218 80 A C 1.968 179.541 177.584 -0.017 0.000 1.169 80 A CA 1.515 53.540 52.037 -0.021 0.000 0.635 80 A CB -1.018 17.967 19.000 -0.025 0.000 0.810 80 A HN 0.885 nan 8.150 nan 0.000 0.445 81 E N 0.134 120.330 120.200 -0.006 0.000 2.077 81 E HA -0.125 4.392 4.350 0.278 0.000 0.193 81 E C 1.768 178.364 176.600 -0.007 0.000 0.989 81 E CA 1.209 57.608 56.400 -0.002 0.000 0.800 81 E CB -0.333 29.374 29.700 0.011 0.000 0.746 81 E HN 0.699 nan 8.360 nan 0.000 0.452 82 I N 0.367 120.933 120.570 -0.007 0.000 2.252 82 I HA -0.267 4.070 4.170 0.278 0.000 0.245 82 I C 2.251 178.344 176.117 -0.040 0.000 1.102 82 I CA 0.969 62.260 61.300 -0.016 0.000 1.385 82 I CB -0.297 37.697 38.000 -0.010 0.000 1.064 82 I HN 0.111 nan 8.210 nan 0.000 0.414 83 A N 0.712 123.501 122.820 -0.053 0.000 1.902 83 A HA -0.268 4.219 4.320 0.278 0.000 0.217 83 A C 2.393 179.936 177.584 -0.069 0.000 1.181 83 A CA 1.905 53.890 52.037 -0.087 0.000 0.623 83 A CB -0.517 18.438 19.000 -0.075 0.000 0.818 83 A HN 0.357 nan 8.150 nan 0.000 0.443 84 K N -0.401 119.974 120.400 -0.042 0.000 2.097 84 K HA -0.227 4.260 4.320 0.278 0.000 0.205 84 K C 1.671 178.259 176.600 -0.021 0.000 1.050 84 K CA 1.799 58.068 56.287 -0.030 0.000 0.938 84 K CB -0.244 32.243 32.500 -0.021 0.000 0.718 84 K HN 0.425 nan 8.250 nan 0.000 0.442 85 D N 0.316 120.705 120.400 -0.017 0.000 2.219 85 D HA -0.117 4.689 4.640 0.278 0.000 0.205 85 D C 1.498 177.795 176.300 -0.004 0.000 0.970 85 D CA 0.852 54.848 54.000 -0.007 0.000 0.851 85 D CB 0.143 40.940 40.800 -0.004 0.000 0.943 85 D HN 0.267 nan 8.370 nan 0.000 0.488 86 L N -0.351 120.861 121.223 -0.019 0.000 2.607 86 L HA 0.251 4.757 4.340 0.278 0.000 0.228 86 L C 0.229 177.107 176.870 0.013 0.000 1.123 86 L CA 0.007 54.843 54.840 -0.008 0.000 0.890 86 L CB -0.463 41.561 42.059 -0.059 0.000 1.103 86 L HN 0.061 nan 8.230 nan 0.000 0.468 87 N N 0.714 119.415 118.700 0.001 0.000 2.735 87 N HA -0.187 4.720 4.740 0.278 0.000 0.248 87 N C -0.064 175.467 175.510 0.034 0.000 1.083 87 N CA -0.027 53.034 53.050 0.018 0.000 0.703 87 N CB -0.975 37.538 38.487 0.043 0.000 1.005 87 N HN 0.304 nan 8.380 nan 0.000 0.550 88 I N 1.061 121.609 120.570 -0.036 0.000 2.436 88 I HA -0.032 4.305 4.170 0.278 0.000 0.289 88 I C 1.714 177.824 176.117 -0.013 0.000 1.083 88 I CA 0.322 61.587 61.300 -0.059 0.000 1.372 88 I CB 0.976 38.801 38.000 -0.290 0.000 1.408 88 I HN 0.254 nan 8.210 nan 0.000 0.516 89 E N 5.800 126.019 120.200 0.032 0.000 2.072 89 E HA -0.097 4.420 4.350 0.278 0.000 0.190 89 E C -0.383 176.070 176.600 -0.246 0.000 0.982 89 E CA 1.100 57.429 56.400 -0.118 0.000 0.803 89 E CB 0.352 29.977 29.700 -0.124 0.000 0.755 89 E HN 0.540 nan 8.360 nan 0.000 0.453 90 Y N -0.672 119.691 120.300 0.105 0.000 2.562 90 Y HA 0.436 5.157 4.550 0.286 0.000 0.343 90 Y C -0.391 175.694 175.900 0.308 0.000 1.025 90 Y CA -1.161 57.072 58.100 0.222 0.000 1.082 90 Y CB 2.115 40.766 38.460 0.317 0.000 1.264 90 Y HN -0.156 nan 8.280 nan 0.000 0.478 91 V N -0.016 120.192 119.914 0.490 0.000 2.888 91 V HA 0.631 4.918 4.120 0.278 0.000 0.309 91 V C -0.953 175.253 176.094 0.187 0.000 1.114 91 V CA -1.154 61.335 62.300 0.316 0.000 0.940 91 V CB 1.860 33.758 31.823 0.125 0.000 1.021 91 V HN 0.676 nan 8.190 nan 0.000 0.426 92 I N 4.583 125.148 120.570 -0.008 0.000 2.385 92 I HA 0.548 4.885 4.170 0.278 0.000 0.294 92 I C -0.811 175.261 176.117 -0.076 0.000 0.988 92 I CA -0.566 60.636 61.300 -0.164 0.000 1.265 92 I CB 1.686 39.466 38.000 -0.367 0.000 1.388 92 I HN 0.441 nan 8.210 nan 0.000 0.480 93 I N 4.148 124.670 120.570 -0.080 0.000 2.582 93 I HA 0.350 4.686 4.170 0.278 0.000 0.292 93 I C 0.828 176.907 176.117 -0.063 0.000 1.066 93 I CA -0.582 60.672 61.300 -0.077 0.000 1.053 93 I CB 1.123 39.046 38.000 -0.127 0.000 1.241 93 I HN 0.873 nan 8.210 nan 0.000 0.421 94 G N 3.754 112.545 108.800 -0.014 0.000 2.153 94 G HA2 -0.251 3.876 3.960 0.278 0.000 0.252 94 G HA3 -0.251 3.876 3.960 0.278 0.000 0.252 94 G C 0.538 175.472 174.900 0.058 0.000 0.994 94 G CA 0.318 45.434 45.100 0.026 0.000 0.698 94 G HN 0.874 nan 8.290 nan 0.000 0.521 95 H N 0.203 119.252 119.070 -0.035 0.000 3.064 95 H HA 0.106 4.844 4.556 0.302 0.000 0.329 95 H C 1.878 177.194 175.328 -0.021 0.000 1.020 95 H CA 0.789 56.814 56.048 -0.037 0.000 1.402 95 H CB 0.024 29.724 29.762 -0.102 0.000 1.379 95 H HN 0.526 nan 8.280 nan 0.000 0.594 96 F N 3.505 123.307 119.950 -0.246 0.000 2.287 96 F HA -0.147 4.546 4.527 0.276 0.000 0.301 96 F C 1.702 177.508 175.800 0.011 0.000 1.069 96 F CA 1.259 59.192 58.000 -0.111 0.000 1.372 96 F CB -0.336 38.539 39.000 -0.208 0.000 1.056 96 F HN 0.533 nan 8.300 nan 0.000 0.523 97 E N 0.322 120.182 120.200 -0.567 0.000 2.208 97 E HA -0.079 4.438 4.350 0.278 0.000 0.193 97 E C 2.170 178.739 176.600 -0.053 0.000 0.988 97 E CA 0.715 56.842 56.400 -0.455 0.000 0.828 97 E CB -0.092 29.416 29.700 -0.319 0.000 0.763 97 E HN 0.495 nan 8.360 nan 0.000 0.478 98 R N 0.161 120.720 120.500 0.099 0.000 2.173 98 R HA 0.099 4.606 4.340 0.278 0.000 0.208 98 R C 2.118 178.500 176.300 0.136 0.000 1.035 98 R CA 0.365 56.632 56.100 0.279 0.000 1.004 98 R CB 0.063 30.501 30.300 0.230 0.000 0.917 98 R HN 0.049 nan 8.270 nan 0.000 0.462 99 R N 0.712 121.240 120.500 0.047 0.000 2.115 99 R HA -0.055 4.452 4.340 0.278 0.000 0.226 99 R C 2.208 178.457 176.300 -0.086 0.000 1.100 99 R CA 1.025 57.139 56.100 0.024 0.000 0.980 99 R CB -0.018 30.316 30.300 0.057 0.000 0.875 99 R HN 0.084 nan 8.270 nan 0.000 0.445 100 K N -0.058 120.218 120.400 -0.206 0.000 2.044 100 K HA -0.090 4.397 4.320 0.278 0.000 0.204 100 K C 1.305 177.565 176.600 -0.567 0.000 1.045 100 K CA 1.187 57.231 56.287 -0.405 0.000 0.951 100 K CB 0.100 32.246 32.500 -0.590 0.000 0.738 100 K HN 0.074 nan 8.250 nan 0.000 0.443 101 Y N -1.034 118.975 120.300 -0.485 0.000 2.476 101 Y HA 0.108 4.819 4.550 0.267 0.000 0.283 101 Y C 0.738 175.951 175.900 -1.146 0.000 1.109 101 Y CA 0.286 57.849 58.100 -0.895 0.000 1.246 101 Y CB 0.402 38.100 38.460 -1.269 0.000 1.068 101 Y HN -0.020 nan 8.280 nan 0.000 0.552 102 F N -1.227 118.717 119.950 -0.010 0.000 2.791 102 F HA 0.300 4.987 4.527 0.267 0.000 0.308 102 F C -0.161 175.757 175.800 0.196 0.000 1.138 102 F CA -1.267 56.786 58.000 0.090 0.000 1.294 102 F CB -1.174 37.899 39.000 0.122 0.000 0.975 102 F HN 0.051 nan 8.300 nan 0.000 0.512 103 H N -0.942 118.191 119.070 0.106 0.000 2.731 103 H HA -0.271 4.453 4.556 0.279 0.000 0.305 103 H C 0.545 175.928 175.328 0.092 0.000 1.132 103 H CA 0.627 56.724 56.048 0.082 0.000 1.148 103 H CB -1.860 27.952 29.762 0.084 0.000 1.379 103 H HN 0.563 nan 8.280 nan 0.000 0.398 104 E N 1.658 121.969 120.200 0.184 0.000 2.366 104 E HA 0.221 4.737 4.350 0.278 0.000 0.266 104 E C 0.754 177.416 176.600 0.102 0.000 1.015 104 E CA 0.331 56.815 56.400 0.139 0.000 0.906 104 E CB 0.679 30.453 29.700 0.124 0.000 0.979 104 E HN 0.459 nan 8.360 nan 0.000 0.443 105 T N 1.075 115.680 114.554 0.084 0.000 2.937 105 T HA 0.205 4.721 4.350 0.278 0.000 0.283 105 T C 0.684 175.422 174.700 0.063 0.000 1.012 105 T CA -0.774 61.368 62.100 0.071 0.000 0.997 105 T CB 1.176 70.080 68.868 0.061 0.000 1.136 105 T HN 0.379 nan 8.240 nan 0.000 0.551 106 D N -0.072 120.368 120.400 0.068 0.000 2.178 106 D HA -0.083 4.723 4.640 0.278 0.000 0.202 106 D C 1.782 178.121 176.300 0.064 0.000 0.974 106 D CA 1.139 55.190 54.000 0.084 0.000 0.841 106 D CB -0.014 40.833 40.800 0.079 0.000 0.953 106 D HN 0.737 nan 8.370 nan 0.000 0.478 107 E N 1.365 121.588 120.200 0.037 0.000 2.072 107 E HA -0.151 4.366 4.350 0.278 0.000 0.191 107 E C 1.400 177.992 176.600 -0.013 0.000 0.985 107 E CA 1.195 57.602 56.400 0.013 0.000 0.801 107 E CB -0.030 29.671 29.700 0.002 0.000 0.750 107 E HN 0.080 nan 8.360 nan 0.000 0.452 108 D N -0.377 120.014 120.400 -0.014 0.000 2.117 108 D HA -0.134 4.673 4.640 0.278 0.000 0.197 108 D C 2.035 178.307 176.300 -0.047 0.000 0.987 108 D CA 1.300 55.270 54.000 -0.050 0.000 0.829 108 D CB -0.315 40.474 40.800 -0.018 0.000 0.961 108 D HN 0.128 nan 8.370 nan 0.000 0.460 109 V N 1.050 120.959 119.914 -0.009 0.000 2.295 109 V HA -0.241 4.046 4.120 0.278 0.000 0.246 109 V C 2.601 178.675 176.094 -0.032 0.000 1.049 109 V CA 1.698 63.981 62.300 -0.029 0.000 1.024 109 V CB -0.445 31.384 31.823 0.009 0.000 0.648 109 V HN 0.149 nan 8.190 nan 0.000 0.447 110 R N 0.073 120.594 120.500 0.035 0.000 2.073 110 R HA -0.200 4.307 4.340 0.278 0.000 0.234 110 R C 2.295 178.591 176.300 -0.007 0.000 1.134 110 R CA 2.104 58.241 56.100 0.061 0.000 0.952 110 R CB -0.236 30.106 30.300 0.071 0.000 0.850 110 R HN 0.621 nan 8.270 nan 0.000 0.433 111 E N 0.040 120.211 120.200 -0.049 0.000 2.150 111 E HA -0.163 4.354 4.350 0.278 0.000 0.193 111 E C 1.996 178.531 176.600 -0.108 0.000 0.985 111 E CA 1.061 57.406 56.400 -0.092 0.000 0.814 111 E CB 0.112 29.723 29.700 -0.149 0.000 0.752 111 E HN 0.365 nan 8.360 nan 0.000 0.466 112 K N 0.646 120.981 120.400 -0.107 0.000 2.103 112 K HA -0.054 4.433 4.320 0.278 0.000 0.204 112 K C 2.181 178.731 176.600 -0.083 0.000 1.052 112 K CA 0.461 56.687 56.287 -0.103 0.000 0.945 112 K CB -0.028 32.415 32.500 -0.095 0.000 0.722 112 K HN 0.107 nan 8.250 nan 0.000 0.443 113 L N 1.761 122.934 121.223 -0.083 0.000 2.056 113 L HA -0.200 4.307 4.340 0.278 0.000 0.207 113 L C 2.354 179.196 176.870 -0.048 0.000 1.078 113 L CA 1.778 56.571 54.840 -0.079 0.000 0.749 113 L CB -0.676 41.324 42.059 -0.098 0.000 0.901 113 L HN 0.319 nan 8.230 nan 0.000 0.433 114 Q N -0.334 119.444 119.800 -0.037 0.000 2.050 114 Q HA -0.205 4.302 4.340 0.278 0.000 0.202 114 Q C 2.133 178.111 176.000 -0.036 0.000 0.980 114 Q CA 2.167 57.953 55.803 -0.029 0.000 0.840 114 Q CB -0.043 28.680 28.738 -0.026 0.000 0.898 114 Q HN 0.601 nan 8.270 nan 0.000 0.424 115 A N 0.059 122.849 122.820 -0.050 0.000 1.933 115 A HA -0.174 4.312 4.320 0.278 0.000 0.218 115 A C 2.253 179.814 177.584 -0.038 0.000 1.175 115 A CA 1.810 53.819 52.037 -0.048 0.000 0.628 115 A CB -0.629 18.331 19.000 -0.067 0.000 0.814 115 A HN 0.446 nan 8.150 nan 0.000 0.444 116 S N -0.333 115.342 115.700 -0.041 0.000 2.348 116 S HA -0.108 4.528 4.470 0.278 0.000 0.221 116 S C 1.784 176.366 174.600 -0.031 0.000 1.033 116 S CA 1.469 59.649 58.200 -0.033 0.000 1.010 116 S CB -0.406 62.775 63.200 -0.032 0.000 0.891 116 S HN 0.357 nan 8.310 nan 0.000 0.442 117 L N 2.020 123.223 121.223 -0.033 0.000 2.083 117 L HA -0.032 4.475 4.340 0.278 0.000 0.209 117 L C 2.290 179.145 176.870 -0.024 0.000 1.083 117 L CA 1.626 56.448 54.840 -0.031 0.000 0.752 117 L CB -0.722 41.318 42.059 -0.033 0.000 0.899 117 L HN 0.265 nan 8.230 nan 0.000 0.433 118 K N -0.638 119.749 120.400 -0.022 0.000 2.209 118 K HA -0.132 4.355 4.320 0.278 0.000 0.204 118 K C 0.944 177.535 176.600 -0.015 0.000 1.048 118 K CA 1.201 57.479 56.287 -0.015 0.000 0.940 118 K CB 0.024 32.515 32.500 -0.014 0.000 0.729 118 K HN 0.370 nan 8.250 nan 0.000 0.451 119 N N 1.316 120.005 118.700 -0.019 0.000 2.273 119 N HA 0.032 4.939 4.740 0.278 0.000 0.231 119 N C -0.917 174.578 175.510 -0.024 0.000 1.134 119 N CA 0.102 53.141 53.050 -0.018 0.000 0.856 119 N CB 0.453 38.929 38.487 -0.019 0.000 1.068 119 N HN 0.209 nan 8.380 nan 0.000 0.510 120 N N 0.145 118.829 118.700 -0.026 0.000 2.725 120 N HA -0.171 4.736 4.740 0.278 0.000 0.249 120 N C -0.962 174.516 175.510 -0.053 0.000 1.103 120 N CA 0.579 53.608 53.050 -0.034 0.000 0.707 120 N CB -1.348 37.122 38.487 -0.028 0.000 1.043 120 N HN 0.344 nan 8.380 nan 0.000 0.553 121 L N -0.189 121.003 121.223 -0.050 0.000 2.343 121 L HA 0.393 4.900 4.340 0.278 0.000 0.275 121 L C 0.758 177.587 176.870 -0.070 0.000 1.056 121 L CA -0.661 54.141 54.840 -0.064 0.000 0.804 121 L CB 1.198 43.238 42.059 -0.031 0.000 1.203 121 L HN 0.026 nan 8.230 nan 0.000 0.440 122 K N 1.658 121.983 120.400 -0.125 0.000 2.156 122 K HA 0.679 5.166 4.320 0.278 0.000 0.271 122 K C -0.638 176.030 176.600 0.113 0.000 0.995 122 K CA -0.493 55.753 56.287 -0.068 0.000 0.890 122 K CB 1.871 34.197 32.500 -0.289 0.000 1.073 122 K HN 0.668 nan 8.250 nan 0.000 0.454 123 A N 2.265 125.154 122.820 0.115 0.000 2.331 123 A HA 0.457 4.944 4.320 0.278 0.000 0.320 123 A C -0.715 176.921 177.584 0.086 0.000 1.138 123 A CA -0.728 51.371 52.037 0.104 0.000 0.790 123 A CB 1.116 20.108 19.000 -0.014 0.000 1.206 123 A HN 0.445 nan 8.150 nan 0.000 0.470 124 V N 3.831 123.796 119.914 0.086 0.000 2.294 124 V HA 0.260 4.546 4.120 0.278 0.000 0.272 124 V C -0.266 175.775 176.094 -0.088 0.000 1.027 124 V CA -0.339 61.951 62.300 -0.016 0.000 0.823 124 V CB 0.873 32.699 31.823 0.004 0.000 1.030 124 V HN 0.603 nan 8.190 nan 0.000 0.457 125 V N 4.455 124.299 119.914 -0.116 0.000 2.383 125 V HA 0.340 4.627 4.120 0.278 0.000 0.275 125 V C 0.272 176.324 176.094 -0.069 0.000 1.036 125 V CA -0.417 61.775 62.300 -0.180 0.000 0.889 125 V CB 1.114 32.649 31.823 -0.480 0.000 0.985 125 V HN 0.896 nan 8.190 nan 0.000 0.459 126 C N 5.894 125.145 119.300 -0.082 0.000 2.365 126 C HA 0.967 5.593 4.460 0.278 0.000 0.349 126 C C -0.144 174.873 174.990 0.044 0.000 1.191 126 C CA -0.722 58.196 59.018 -0.166 0.000 2.114 126 C CB 0.266 27.892 27.740 -0.190 0.000 2.367 126 C HN 0.900 nan 8.230 nan 0.000 0.530 127 F N -1.029 118.943 119.950 0.036 0.000 2.817 127 F HA 0.881 5.581 4.527 0.287 0.000 0.317 127 F C -0.240 175.606 175.800 0.075 0.000 1.168 127 F CA -0.400 57.651 58.000 0.086 0.000 0.911 127 F CB 1.066 40.168 39.000 0.170 0.000 1.337 127 F HN 1.063 nan 8.300 nan 0.000 0.464 128 G N 0.527 109.532 108.800 0.343 0.000 2.376 128 G HA2 0.444 4.571 3.960 0.278 0.000 0.302 128 G HA3 0.444 4.571 3.960 0.278 0.000 0.302 128 G C -2.194 172.821 174.900 0.191 0.000 1.586 128 G CA -0.732 44.517 45.100 0.248 0.000 0.907 128 G HN 1.009 nan 8.290 nan 0.000 0.655 129 E N 0.394 120.733 120.200 0.232 0.000 2.319 129 E HA 0.631 5.148 4.350 0.278 0.000 0.268 129 E C 0.595 177.249 176.600 0.091 0.000 1.050 129 E CA -0.015 56.473 56.400 0.147 0.000 0.878 129 E CB 1.494 31.284 29.700 0.150 0.000 1.066 129 E HN 0.969 nan 8.360 nan 0.000 0.406 130 S N 1.977 117.712 115.700 0.058 0.000 2.669 130 S HA 0.121 4.758 4.470 0.278 0.000 0.270 130 S C 1.187 175.820 174.600 0.055 0.000 1.225 130 S CA -0.505 57.718 58.200 0.038 0.000 0.991 130 S CB 0.850 64.063 63.200 0.022 0.000 0.987 130 S HN 0.576 nan 8.310 nan 0.000 0.552 131 L N 0.899 122.162 121.223 0.067 0.000 2.012 131 L HA -0.046 4.460 4.340 0.278 0.000 0.210 131 L C 2.568 179.441 176.870 0.006 0.000 1.073 131 L CA 2.367 57.246 54.840 0.065 0.000 0.748 131 L CB -1.143 40.971 42.059 0.090 0.000 0.891 131 L HN 1.018 nan 8.230 nan 0.000 0.431 132 E N -1.038 119.169 120.200 0.011 0.000 2.077 132 E HA -0.284 4.233 4.350 0.278 0.000 0.193 132 E C 2.111 178.706 176.600 -0.008 0.000 0.989 132 E CA 1.538 57.938 56.400 -0.000 0.000 0.800 132 E CB -0.121 29.582 29.700 0.005 0.000 0.746 132 E HN 0.705 nan 8.360 nan 0.000 0.452 133 Q N -0.141 119.659 119.800 0.001 0.000 2.167 133 Q HA -0.158 4.349 4.340 0.278 0.000 0.202 133 Q C 2.272 178.260 176.000 -0.019 0.000 0.970 133 Q CA 1.102 56.905 55.803 0.000 0.000 0.855 133 Q CB -0.121 28.629 28.738 0.020 0.000 0.911 133 Q HN 0.159 nan 8.270 nan 0.000 0.438 134 R N 1.319 121.794 120.500 -0.041 0.000 2.062 134 R HA -0.142 4.365 4.340 0.278 0.000 0.229 134 R C 2.027 178.263 176.300 -0.106 0.000 1.128 134 R CA 1.595 57.636 56.100 -0.099 0.000 0.960 134 R CB 0.025 30.194 30.300 -0.219 0.000 0.855 134 R HN 0.368 nan 8.270 nan 0.000 0.432 135 E N -0.166 119.978 120.200 -0.094 0.000 2.409 135 E HA -0.209 4.308 4.350 0.278 0.000 0.198 135 E C 1.218 177.790 176.600 -0.047 0.000 1.024 135 E CA 0.821 57.177 56.400 -0.074 0.000 0.861 135 E CB -0.015 29.652 29.700 -0.055 0.000 0.788 135 E HN 0.461 nan 8.360 nan 0.000 0.521 136 Q N 0.326 120.103 119.800 -0.038 0.000 2.280 136 Q HA 0.087 4.594 4.340 0.278 0.000 0.201 136 Q C -0.353 175.631 176.000 -0.027 0.000 0.890 136 Q CA -0.256 55.532 55.803 -0.026 0.000 0.947 136 Q CB 0.341 29.070 28.738 -0.016 0.000 1.081 136 Q HN 0.230 nan 8.270 nan 0.000 0.502 137 N N 0.987 119.665 118.700 -0.037 0.000 2.754 137 N HA -0.180 4.727 4.740 0.278 0.000 0.248 137 N C -0.689 174.806 175.510 -0.025 0.000 1.093 137 N CA 1.061 54.090 53.050 -0.035 0.000 0.699 137 N CB -0.736 37.733 38.487 -0.030 0.000 1.016 137 N HN 0.352 nan 8.380 nan 0.000 0.552 138 K N -0.754 119.634 120.400 -0.020 0.000 2.646 138 K HA 0.194 4.681 4.320 0.278 0.000 0.206 138 K C 1.121 177.720 176.600 -0.002 0.000 1.069 138 K CA -0.119 56.161 56.287 -0.011 0.000 1.067 138 K CB 0.561 33.057 32.500 -0.007 0.000 0.807 138 K HN 0.052 nan 8.250 nan 0.000 0.482 139 T N 1.765 116.317 114.554 -0.004 0.000 2.652 139 T HA -0.119 4.398 4.350 0.278 0.000 0.267 139 T C 1.719 176.428 174.700 0.015 0.000 1.039 139 T CA 1.125 63.237 62.100 0.020 0.000 1.153 139 T CB 0.023 68.898 68.868 0.011 0.000 0.863 139 T HN 0.124 nan 8.240 nan 0.000 0.428 140 I N 1.297 121.860 120.570 -0.013 0.000 2.315 140 I HA -0.051 4.286 4.170 0.278 0.000 0.248 140 I C 2.503 178.602 176.117 -0.030 0.000 1.117 140 I CA 1.019 62.302 61.300 -0.028 0.000 1.404 140 I CB -1.282 36.696 38.000 -0.037 0.000 1.071 140 I HN 0.424 nan 8.210 nan 0.000 0.419 141 E N 1.222 121.409 120.200 -0.022 0.000 2.051 141 E HA -0.179 4.338 4.350 0.278 0.000 0.192 141 E C 2.339 178.927 176.600 -0.020 0.000 0.991 141 E CA 1.591 57.976 56.400 -0.024 0.000 0.799 141 E CB 0.197 29.887 29.700 -0.017 0.000 0.748 141 E HN 0.229 nan 8.360 nan 0.000 0.449 142 V N 1.639 121.553 119.914 0.001 0.000 2.295 142 V HA -0.260 4.027 4.120 0.278 0.000 0.246 142 V C 2.471 178.574 176.094 0.016 0.000 1.049 142 V CA 1.292 63.603 62.300 0.019 0.000 1.024 142 V CB -0.390 31.463 31.823 0.049 0.000 0.648 142 V HN 0.383 nan 8.190 nan 0.000 0.447 143 I N 0.274 120.858 120.570 0.024 0.000 2.226 143 I HA -0.214 4.123 4.170 0.278 0.000 0.245 143 I C 2.540 178.564 176.117 -0.156 0.000 1.100 143 I CA 1.944 63.241 61.300 -0.005 0.000 1.374 143 I CB -1.713 36.305 38.000 0.031 0.000 1.057 143 I HN 0.349 nan 8.210 nan 0.000 0.413 144 T N 0.743 115.223 114.554 -0.123 0.000 2.684 144 T HA -0.234 4.283 4.350 0.278 0.000 0.267 144 T C 1.997 176.594 174.700 -0.172 0.000 1.036 144 T CA 1.634 63.641 62.100 -0.156 0.000 1.148 144 T CB -0.163 68.642 68.868 -0.104 0.000 0.863 144 T HN 0.307 nan 8.240 nan 0.000 0.436 145 K N 0.757 121.089 120.400 -0.113 0.000 2.057 145 K HA -0.144 4.342 4.320 0.278 0.000 0.207 145 K C 2.431 178.962 176.600 -0.114 0.000 1.049 145 K CA 1.349 57.579 56.287 -0.095 0.000 0.931 145 K CB -0.085 32.388 32.500 -0.045 0.000 0.714 145 K HN 0.406 nan 8.250 nan 0.000 0.440 146 Q N -0.042 119.695 119.800 -0.104 0.000 2.119 146 Q HA -0.118 4.389 4.340 0.278 0.000 0.201 146 Q C 2.132 177.997 176.000 -0.226 0.000 0.972 146 Q CA 1.436 57.202 55.803 -0.062 0.000 0.847 146 Q CB 0.113 28.877 28.738 0.044 0.000 0.903 146 Q HN 0.163 nan 8.270 nan 0.000 0.433 147 V N 1.203 120.802 119.914 -0.526 0.000 2.379 147 V HA -0.199 4.088 4.120 0.278 0.000 0.245 147 V C 1.867 177.392 176.094 -0.948 0.000 1.044 147 V CA 1.551 63.290 62.300 -0.935 0.000 1.036 147 V CB -0.315 31.040 31.823 -0.781 0.000 0.664 147 V HN 0.255 nan 8.190 nan 0.000 0.453 148 K N 0.286 120.383 120.400 -0.504 0.000 2.515 148 K HA 0.011 4.498 4.320 0.278 0.000 0.196 148 K C 1.993 178.423 176.600 -0.284 0.000 1.038 148 K CA 0.929 57.003 56.287 -0.356 0.000 0.967 148 K CB -0.196 32.178 32.500 -0.211 0.000 0.780 148 K HN 0.485 nan 8.250 nan 0.000 0.483 149 A N 0.663 123.325 122.820 -0.264 0.000 2.119 149 A HA -0.078 4.409 4.320 0.278 0.000 0.217 149 A C 1.515 179.107 177.584 0.012 0.000 1.153 149 A CA 0.907 52.903 52.037 -0.069 0.000 0.692 149 A CB -0.270 18.760 19.000 0.050 0.000 0.799 149 A HN 0.478 nan 8.150 nan 0.000 0.458 150 F N -5.237 114.681 119.950 -0.054 0.000 2.883 150 F HA 0.299 4.996 4.527 0.284 0.000 0.351 150 F C 1.193 176.964 175.800 -0.048 0.000 0.970 150 F CA 0.164 58.137 58.000 -0.045 0.000 1.130 150 F CB -0.119 38.859 39.000 -0.036 0.000 1.015 150 F HN -0.130 nan 8.300 nan 0.000 0.585 151 V N 3.345 122.889 119.914 -0.615 0.000 2.439 151 V HA -0.302 3.985 4.120 0.278 0.000 0.253 151 V C 2.149 178.210 176.094 -0.054 0.000 1.074 151 V CA 2.946 65.070 62.300 -0.294 0.000 1.076 151 V CB -0.633 30.964 31.823 -0.377 0.000 0.664 151 V HN 0.652 nan 8.190 nan 0.000 0.461 152 D N -0.941 119.428 120.400 -0.052 0.000 2.350 152 D HA -0.161 4.646 4.640 0.278 0.000 0.216 152 D C 1.843 178.158 176.300 0.025 0.000 0.968 152 D CA 0.879 54.882 54.000 0.005 0.000 0.894 152 D CB -0.227 40.566 40.800 -0.011 0.000 0.909 152 D HN 0.519 nan 8.370 nan 0.000 0.520 153 L N 0.248 121.490 121.223 0.031 0.000 2.418 153 L HA 0.053 4.560 4.340 0.278 0.000 0.218 153 L C 0.815 177.673 176.870 -0.019 0.000 1.125 153 L CA -0.046 54.808 54.840 0.024 0.000 0.835 153 L CB -0.062 42.027 42.059 0.050 0.000 0.953 153 L HN -0.061 nan 8.230 nan 0.000 0.454 154 I N 1.855 122.379 120.570 -0.075 0.000 2.581 154 I HA -0.081 4.256 4.170 0.278 0.000 0.285 154 I C 0.809 176.796 176.117 -0.218 0.000 1.129 154 I CA 0.495 61.621 61.300 -0.289 0.000 1.397 154 I CB 0.260 37.814 38.000 -0.743 0.000 1.399 154 I HN 0.234 nan 8.210 nan 0.000 0.537 155 D N 4.043 124.360 120.400 -0.138 0.000 2.463 155 D HA -0.035 4.772 4.640 0.278 0.000 0.237 155 D C 0.633 176.977 176.300 0.074 0.000 1.013 155 D CA 0.158 54.169 54.000 0.018 0.000 0.910 155 D CB 0.150 40.962 40.800 0.019 0.000 1.080 155 D HN 0.374 nan 8.370 nan 0.000 0.498 156 N N 0.024 118.708 118.700 -0.026 0.000 2.479 156 N HA 0.105 5.012 4.740 0.278 0.000 0.261 156 N C -1.012 174.489 175.510 -0.014 0.000 0.979 156 N CA -0.575 52.514 53.050 0.065 0.000 0.930 156 N CB 0.742 39.253 38.487 0.041 0.000 1.172 156 N HN -0.071 nan 8.380 nan 0.000 0.499 157 F N 1.104 121.083 119.950 0.047 0.000 2.816 157 F HA 0.120 4.815 4.527 0.279 0.000 0.302 157 F C 1.362 177.200 175.800 0.064 0.000 1.178 157 F CA 0.116 58.149 58.000 0.055 0.000 1.421 157 F CB 0.297 39.325 39.000 0.047 0.000 1.114 157 F HN 0.420 nan 8.300 nan 0.000 0.573 158 D N -1.084 119.411 120.400 0.158 0.000 2.388 158 D HA 0.010 4.816 4.640 0.278 0.000 0.208 158 D C 1.311 177.683 176.300 0.119 0.000 1.035 158 D CA 0.559 54.646 54.000 0.144 0.000 0.875 158 D CB -0.176 40.705 40.800 0.135 0.000 0.984 158 D HN 0.354 nan 8.370 nan 0.000 0.508 159 N N -0.140 118.597 118.700 0.061 0.000 2.412 159 N HA 0.045 4.951 4.740 0.278 0.000 0.184 159 N C -0.326 175.199 175.510 0.024 0.000 1.101 159 N CA 0.041 53.117 53.050 0.042 0.000 0.881 159 N CB 1.422 39.908 38.487 -0.002 0.000 0.969 159 N HN -0.130 nan 8.380 nan 0.000 0.459 160 V N 1.813 121.715 119.914 -0.019 0.000 2.531 160 V HA 0.404 4.691 4.120 0.278 0.000 0.301 160 V C -0.821 175.258 176.094 -0.025 0.000 1.034 160 V CA -0.740 61.540 62.300 -0.034 0.000 0.865 160 V CB 1.896 33.661 31.823 -0.096 0.000 0.995 160 V HN -0.035 nan 8.190 nan 0.000 0.424 161 I N 5.385 125.919 120.570 -0.060 0.000 2.406 161 I HA 0.458 4.795 4.170 0.278 0.000 0.290 161 I C -0.158 175.924 176.117 -0.059 0.000 0.999 161 I CA -0.114 61.097 61.300 -0.148 0.000 1.124 161 I CB 1.691 39.381 38.000 -0.515 0.000 1.289 161 I HN 0.368 nan 8.210 nan 0.000 0.441 162 L N 6.027 127.274 121.223 0.041 0.000 2.375 162 L HA 0.668 5.174 4.340 0.278 0.000 0.271 162 L C -0.579 176.275 176.870 -0.026 0.000 1.107 162 L CA -0.918 54.017 54.840 0.158 0.000 0.806 162 L CB 1.207 43.489 42.059 0.372 0.000 1.146 162 L HN 0.232 nan 8.230 nan 0.000 0.447 163 V N 2.053 121.831 119.914 -0.227 0.000 2.482 163 V HA 0.204 4.491 4.120 0.278 0.000 0.295 163 V C -0.977 174.696 176.094 -0.702 0.000 1.026 163 V CA -0.650 61.449 62.300 -0.335 0.000 0.856 163 V CB 1.582 33.254 31.823 -0.251 0.000 1.001 163 V HN 0.454 nan 8.190 nan 0.000 0.424 164 Y N 4.124 124.079 120.300 -0.575 0.000 2.350 164 Y HA 0.500 5.221 4.550 0.285 0.000 0.340 164 Y C 0.291 175.976 175.900 -0.359 0.000 1.006 164 Y CA -0.833 56.943 58.100 -0.541 0.000 1.166 164 Y CB 1.051 39.351 38.460 -0.266 0.000 1.168 164 Y HN 0.692 nan 8.280 nan 0.000 0.502 165 E N 8.892 128.540 120.200 -0.920 0.000 2.149 165 E HA 0.226 4.743 4.350 0.278 0.000 0.255 165 E C -2.629 173.368 176.600 -1.005 0.000 0.888 165 E CA -2.259 53.614 56.400 -0.879 0.000 0.742 165 E CB 1.107 30.453 29.700 -0.590 0.000 1.164 165 E HN 0.455 nan 8.360 nan 0.000 0.422 166 P HA 0.052 nan 4.420 nan 0.000 0.252 166 P C 0.809 177.856 177.300 -0.421 0.000 1.727 166 P CA -0.008 62.777 63.100 -0.524 0.000 1.134 166 P CB 0.209 31.765 31.700 -0.239 0.000 1.876 167 L N 2.108 123.119 121.223 -0.354 0.000 2.089 167 L HA -0.229 4.278 4.340 0.278 0.000 0.213 167 L C 2.392 179.122 176.870 -0.235 0.000 1.079 167 L CA 1.814 56.410 54.840 -0.407 0.000 0.758 167 L CB -1.251 40.627 42.059 -0.302 0.000 0.891 167 L HN 0.243 nan 8.230 nan 0.000 0.433 168 F N 0.429 120.285 119.950 -0.158 0.000 2.333 168 F HA 0.049 4.746 4.527 0.284 0.000 0.300 168 F C 1.786 177.539 175.800 -0.078 0.000 1.083 168 F CA 0.708 58.654 58.000 -0.088 0.000 1.395 168 F CB -0.645 38.334 39.000 -0.036 0.000 1.056 168 F HN -0.058 nan 8.300 nan 0.000 0.529 169 A N 0.633 122.823 122.820 -1.050 0.000 2.574 169 A HA 0.490 4.977 4.320 0.278 0.000 0.283 169 A C 0.182 177.500 177.584 -0.442 0.000 1.270 169 A CA -0.383 51.158 52.037 -0.825 0.000 0.945 169 A CB -0.764 17.591 19.000 -1.074 0.000 1.127 169 A HN 0.343 nan 8.150 nan 0.000 0.522 170 I N -0.098 120.244 120.570 -0.380 0.000 2.382 170 I HA 0.455 4.791 4.170 0.278 0.000 0.285 170 I C 1.270 177.300 176.117 -0.144 0.000 1.007 170 I CA -0.020 61.113 61.300 -0.279 0.000 1.142 170 I CB 1.442 39.183 38.000 -0.431 0.000 1.289 170 I HN 0.365 nan 8.210 nan 0.000 0.453 171 G N 3.973 112.731 108.800 -0.070 0.000 2.168 171 G HA2 -0.357 3.770 3.960 0.278 0.000 0.263 171 G HA3 -0.357 3.770 3.960 0.278 0.000 0.263 171 G C 0.865 175.754 174.900 -0.019 0.000 0.977 171 G CA 0.998 46.092 45.100 -0.011 0.000 0.659 171 G HN 0.695 nan 8.290 nan 0.000 0.533 172 T N -3.195 111.326 114.554 -0.054 0.000 3.044 172 T HA 0.455 4.972 4.350 0.278 0.000 0.250 172 T C 2.425 177.112 174.700 -0.022 0.000 1.081 172 T CA 1.694 63.775 62.100 -0.033 0.000 1.040 172 T CB 0.474 69.317 68.868 -0.042 0.000 0.962 172 T HN 2.148 nan 8.240 nan 0.000 0.506 173 G N 1.359 110.139 108.800 -0.034 0.000 2.284 173 G HA2 -0.238 3.889 3.960 0.278 0.000 0.230 173 G HA3 -0.238 3.889 3.960 0.278 0.000 0.230 173 G C 0.111 174.995 174.900 -0.026 0.000 1.021 173 G CA 0.055 45.143 45.100 -0.020 0.000 0.619 173 G HN 0.672 nan 8.290 nan 0.000 0.510 174 K N 1.631 122.007 120.400 -0.041 0.000 2.258 174 K HA 0.518 5.004 4.320 0.278 0.000 0.264 174 K C 0.142 176.677 176.600 -0.109 0.000 1.007 174 K CA 0.890 57.154 56.287 -0.039 0.000 0.941 174 K CB 0.476 32.968 32.500 -0.013 0.000 0.966 174 K HN 0.390 nan 8.250 nan 0.000 0.480 175 T N -1.057 113.455 114.554 -0.071 0.000 2.886 175 T HA 0.568 5.085 4.350 0.278 0.000 0.292 175 T C -0.792 173.884 174.700 -0.040 0.000 1.012 175 T CA -1.111 60.940 62.100 -0.081 0.000 0.982 175 T CB 1.811 70.666 68.868 -0.023 0.000 1.018 175 T HN 0.523 nan 8.240 nan 0.000 0.451 176 A N 2.690 125.475 122.820 -0.058 0.000 2.309 176 A HA 0.719 5.206 4.320 0.278 0.000 0.298 176 A C 0.862 178.495 177.584 0.082 0.000 1.165 176 A CA -0.683 51.414 52.037 0.099 0.000 0.821 176 A CB 0.034 19.124 19.000 0.151 0.000 1.102 176 A HN 1.126 nan 8.150 nan 0.000 0.500 177 T N 0.516 115.127 114.554 0.095 0.000 2.828 177 T HA 0.374 4.890 4.350 0.278 0.000 0.290 177 T C -1.992 172.691 174.700 -0.028 0.000 1.019 177 T CA -1.210 60.907 62.100 0.028 0.000 1.031 177 T CB 0.695 69.586 68.868 0.039 0.000 1.001 177 T HN 0.297 nan 8.240 nan 0.000 0.531 178 P HA -0.002 nan 4.420 nan 0.000 0.220 178 P C 1.161 178.410 177.300 -0.084 0.000 1.148 178 P CA 0.767 63.785 63.100 -0.137 0.000 0.803 178 P CB 0.091 31.726 31.700 -0.108 0.000 0.782 179 E N -0.433 119.749 120.200 -0.031 0.000 2.072 179 E HA -0.164 4.352 4.350 0.278 0.000 0.191 179 E C 2.121 178.733 176.600 0.020 0.000 0.985 179 E CA 1.185 57.581 56.400 -0.007 0.000 0.801 179 E CB -0.839 28.863 29.700 0.004 0.000 0.750 179 E HN 0.364 nan 8.360 nan 0.000 0.452 180 Q N 0.033 119.865 119.800 0.052 0.000 2.084 180 Q HA -0.090 4.416 4.340 0.278 0.000 0.202 180 Q C 2.223 178.308 176.000 0.142 0.000 0.978 180 Q CA 1.374 57.241 55.803 0.107 0.000 0.844 180 Q CB -0.237 28.609 28.738 0.181 0.000 0.898 180 Q HN 0.304 nan 8.270 nan 0.000 0.426 181 A N 1.006 123.898 122.820 0.121 0.000 1.877 181 A HA -0.294 4.192 4.320 0.278 0.000 0.216 181 A C 2.084 179.750 177.584 0.138 0.000 1.186 181 A CA 1.817 53.964 52.037 0.183 0.000 0.620 181 A CB -0.686 18.208 19.000 -0.176 0.000 0.822 181 A HN 0.295 nan 8.150 nan 0.000 0.443 182 Q N 0.219 120.018 119.800 -0.001 0.000 2.112 182 Q HA -0.142 4.364 4.340 0.278 0.000 0.206 182 Q C 1.820 177.856 176.000 0.060 0.000 0.987 182 Q CA 2.024 57.828 55.803 0.002 0.000 0.858 182 Q CB -0.673 28.047 28.738 -0.031 0.000 0.905 182 Q HN 0.656 nan 8.270 nan 0.000 0.420 183 L N -0.808 120.441 121.223 0.043 0.000 2.042 183 L HA -0.185 4.322 4.340 0.278 0.000 0.210 183 L C 2.333 179.208 176.870 0.009 0.000 1.076 183 L CA 1.187 56.043 54.840 0.026 0.000 0.749 183 L CB -0.554 41.516 42.059 0.019 0.000 0.893 183 L HN 0.144 nan 8.230 nan 0.000 0.432 184 V N -1.170 118.739 119.914 -0.009 0.000 2.358 184 V HA -0.278 4.009 4.120 0.278 0.000 0.246 184 V C 2.417 178.443 176.094 -0.115 0.000 1.047 184 V CA 1.525 63.730 62.300 -0.160 0.000 1.035 184 V CB -0.775 30.750 31.823 -0.497 0.000 0.658 184 V HN 0.462 nan 8.190 nan 0.000 0.452 185 H N 0.105 119.123 119.070 -0.086 0.000 2.387 185 H HA -0.180 4.541 4.556 0.275 0.000 0.299 185 H C 2.432 177.763 175.328 0.006 0.000 1.090 185 H CA 1.939 57.986 56.048 -0.002 0.000 1.332 185 H CB 0.202 29.991 29.762 0.046 0.000 1.386 185 H HN 0.369 nan 8.280 nan 0.000 0.516 186 K N 0.843 121.307 120.400 0.107 0.000 2.148 186 K HA -0.154 4.333 4.320 0.278 0.000 0.204 186 K C 2.096 178.706 176.600 0.017 0.000 1.050 186 K CA 1.234 57.555 56.287 0.056 0.000 0.942 186 K CB 0.250 32.772 32.500 0.038 0.000 0.724 186 K HN 0.034 nan 8.250 nan 0.000 0.446 187 E N 1.097 121.292 120.200 -0.008 0.000 2.107 187 E HA -0.094 4.423 4.350 0.278 0.000 0.191 187 E C 1.690 178.267 176.600 -0.039 0.000 0.982 187 E CA 1.095 57.476 56.400 -0.032 0.000 0.809 187 E CB -0.104 29.565 29.700 -0.052 0.000 0.756 187 E HN 0.378 nan 8.360 nan 0.000 0.459 188 I N -0.045 120.501 120.570 -0.040 0.000 2.226 188 I HA -0.221 4.116 4.170 0.278 0.000 0.245 188 I C 2.684 178.801 176.117 -0.001 0.000 1.100 188 I CA 1.126 62.411 61.300 -0.026 0.000 1.374 188 I CB -0.274 37.737 38.000 0.018 0.000 1.057 188 I HN 0.077 nan 8.210 nan 0.000 0.413 189 R N 1.353 121.866 120.500 0.023 0.000 2.096 189 R HA -0.205 4.302 4.340 0.278 0.000 0.235 189 R C 2.343 178.646 176.300 0.005 0.000 1.127 189 R CA 1.453 57.573 56.100 0.034 0.000 0.968 189 R CB -0.087 30.244 30.300 0.052 0.000 0.861 189 R HN 0.218 nan 8.270 nan 0.000 0.440 190 K N 0.482 120.877 120.400 -0.008 0.000 2.097 190 K HA -0.115 4.371 4.320 0.278 0.000 0.205 190 K C 1.910 178.488 176.600 -0.035 0.000 1.050 190 K CA 1.330 57.604 56.287 -0.021 0.000 0.938 190 K CB -0.039 32.447 32.500 -0.023 0.000 0.718 190 K HN 0.193 nan 8.250 nan 0.000 0.442 191 I N 0.650 121.191 120.570 -0.047 0.000 2.226 191 I HA -0.261 4.076 4.170 0.278 0.000 0.245 191 I C 2.126 178.206 176.117 -0.060 0.000 1.100 191 I CA 0.881 62.139 61.300 -0.071 0.000 1.374 191 I CB -0.124 37.808 38.000 -0.113 0.000 1.057 191 I HN -0.020 nan 8.210 nan 0.000 0.413 192 V N 0.902 120.796 119.914 -0.033 0.000 2.427 192 V HA -0.286 4.000 4.120 0.278 0.000 0.248 192 V C 2.493 178.570 176.094 -0.028 0.000 1.051 192 V CA 1.838 64.141 62.300 0.005 0.000 1.048 192 V CB -0.689 31.178 31.823 0.074 0.000 0.666 192 V HN 0.409 nan 8.190 nan 0.000 0.456 193 K N 0.032 120.409 120.400 -0.039 0.000 2.025 193 K HA -0.203 4.284 4.320 0.278 0.000 0.207 193 K C 1.819 178.387 176.600 -0.053 0.000 1.049 193 K CA 1.857 58.110 56.287 -0.056 0.000 0.933 193 K CB -0.163 32.311 32.500 -0.043 0.000 0.714 193 K HN 0.439 nan 8.250 nan 0.000 0.438 194 D N -0.307 120.065 120.400 -0.046 0.000 2.149 194 D HA -0.111 4.695 4.640 0.278 0.000 0.201 194 D C 1.938 178.212 176.300 -0.043 0.000 0.972 194 D CA 1.798 55.772 54.000 -0.043 0.000 0.835 194 D CB -0.174 40.600 40.800 -0.043 0.000 0.966 194 D HN 0.481 nan 8.370 nan 0.000 0.476 195 T N -2.500 112.027 114.554 -0.045 0.000 2.976 195 T HA -0.004 4.513 4.350 0.278 0.000 0.257 195 T C 2.234 176.923 174.700 -0.018 0.000 1.051 195 T CA 0.570 62.647 62.100 -0.038 0.000 1.141 195 T CB -0.367 68.468 68.868 -0.054 0.000 0.881 195 T HN 0.124 nan 8.240 nan 0.000 0.461 196 C N 0.451 119.740 119.300 -0.019 0.000 2.508 196 C HA 0.773 5.399 4.460 0.278 0.000 0.303 196 C C 1.421 176.354 174.990 -0.095 0.000 1.496 196 C CA 0.246 59.251 59.018 -0.023 0.000 2.041 196 C CB 0.010 27.763 27.740 0.022 0.000 2.011 196 C HN 0.915 nan 8.230 nan 0.000 0.655 197 G N -0.446 108.269 108.800 -0.143 0.000 2.340 197 G HA2 0.288 4.415 3.960 0.278 0.000 0.298 197 G HA3 0.288 4.415 3.960 0.278 0.000 0.298 197 G C -0.234 174.574 174.900 -0.153 0.000 1.498 197 G CA 0.165 45.181 45.100 -0.140 0.000 0.847 197 G HN 0.199 nan 8.290 nan 0.000 0.594 198 E N -0.199 119.935 120.200 -0.110 0.000 2.072 198 E HA -0.106 4.411 4.350 0.278 0.000 0.191 198 E C 2.192 178.726 176.600 -0.109 0.000 0.985 198 E CA 1.464 57.810 56.400 -0.090 0.000 0.801 198 E CB -0.018 29.646 29.700 -0.060 0.000 0.750 198 E HN 0.328 nan 8.360 nan 0.000 0.452 199 K N 0.532 120.858 120.400 -0.124 0.000 2.032 199 K HA -0.180 4.306 4.320 0.278 0.000 0.209 199 K C 2.189 178.670 176.600 -0.198 0.000 1.048 199 K CA 1.703 57.915 56.287 -0.124 0.000 0.927 199 K CB -0.194 32.242 32.500 -0.108 0.000 0.712 199 K HN 0.087 nan 8.250 nan 0.000 0.441 200 Q N -0.299 119.277 119.800 -0.374 0.000 2.084 200 Q HA -0.063 4.444 4.340 0.278 0.000 0.202 200 Q C 2.063 177.804 176.000 -0.431 0.000 0.978 200 Q CA 1.842 57.182 55.803 -0.771 0.000 0.844 200 Q CB -0.396 27.426 28.738 -1.526 0.000 0.898 200 Q HN 0.376 nan 8.270 nan 0.000 0.426 201 A N 1.063 123.735 122.820 -0.246 0.000 1.902 201 A HA -0.189 4.298 4.320 0.278 0.000 0.217 201 A C 1.701 179.278 177.584 -0.010 0.000 1.181 201 A CA 1.617 53.611 52.037 -0.071 0.000 0.623 201 A CB -0.476 18.490 19.000 -0.056 0.000 0.818 201 A HN 0.316 nan 8.150 nan 0.000 0.443 202 N N -0.714 117.967 118.700 -0.032 0.000 2.494 202 N HA -0.101 4.806 4.740 0.278 0.000 0.182 202 N C 1.689 177.216 175.510 0.029 0.000 1.076 202 N CA 1.160 54.212 53.050 0.004 0.000 0.908 202 N CB -0.130 38.350 38.487 -0.010 0.000 0.967 202 N HN 0.816 nan 8.380 nan 0.000 0.449 203 Q N 0.285 120.101 119.800 0.028 0.000 2.259 203 Q HA 0.148 4.655 4.340 0.278 0.000 0.201 203 Q C 0.702 176.790 176.000 0.147 0.000 0.938 203 Q CA -0.065 55.785 55.803 0.079 0.000 0.872 203 Q CB 0.512 29.294 28.738 0.073 0.000 0.971 203 Q HN 0.238 nan 8.270 nan 0.000 0.494 204 I N 2.468 123.157 120.570 0.199 0.000 2.648 204 I HA 0.022 4.359 4.170 0.278 0.000 0.284 204 I C -0.498 175.716 176.117 0.161 0.000 1.153 204 I CA -0.219 61.225 61.300 0.239 0.000 1.426 204 I CB 0.500 38.716 38.000 0.359 0.000 1.381 204 I HN 0.129 nan 8.210 nan 0.000 0.571 205 R N 7.346 127.917 120.500 0.119 0.000 2.340 205 R HA 0.498 5.005 4.340 0.278 0.000 0.300 205 R C -0.900 175.443 176.300 0.071 0.000 1.069 205 R CA 0.048 56.200 56.100 0.086 0.000 0.984 205 R CB 0.557 30.867 30.300 0.017 0.000 1.003 205 R HN 0.513 nan 8.270 nan 0.000 0.459 206 I N 5.275 125.917 120.570 0.119 0.000 2.420 206 I HA 0.256 4.593 4.170 0.278 0.000 0.282 206 I C -0.473 175.777 176.117 0.221 0.000 1.019 206 I CA -0.518 60.866 61.300 0.140 0.000 1.130 206 I CB 0.910 39.008 38.000 0.162 0.000 1.262 206 I HN 0.282 nan 8.210 nan 0.000 0.454 207 L N 5.236 126.545 121.223 0.143 0.000 2.379 207 L HA 0.374 4.881 4.340 0.278 0.000 0.269 207 L C -0.555 176.545 176.870 0.383 0.000 1.084 207 L CA -0.879 54.072 54.840 0.185 0.000 0.802 207 L CB 0.772 42.882 42.059 0.084 0.000 1.175 207 L HN 0.435 nan 8.230 nan 0.000 0.448 208 Y N 0.484 120.941 120.300 0.262 0.000 2.350 208 Y HA 0.435 5.158 4.550 0.287 0.000 0.340 208 Y C 0.733 176.767 175.900 0.224 0.000 1.006 208 Y CA -0.893 57.410 58.100 0.338 0.000 1.166 208 Y CB 1.517 40.135 38.460 0.263 0.000 1.168 208 Y HN 0.578 nan 8.280 nan 0.000 0.502 209 G N 4.007 112.523 108.800 -0.474 0.000 3.690 209 G HA2 0.343 4.469 3.960 0.278 0.000 0.283 209 G HA3 0.343 4.469 3.960 0.278 0.000 0.283 209 G C 0.443 174.942 174.900 -0.668 0.000 1.057 209 G CA 0.147 44.982 45.100 -0.442 0.000 0.821 209 G HN 0.997 nan 8.290 nan 0.000 0.526 210 G N 0.239 108.261 108.800 -1.296 0.000 2.574 210 G HA2 0.403 4.530 3.960 0.278 0.000 0.248 210 G HA3 0.403 4.530 3.960 0.278 0.000 0.248 210 G C 0.079 174.758 174.900 -0.368 0.000 1.422 210 G CA -0.297 44.296 45.100 -0.845 0.000 1.051 210 G HN 0.181 nan 8.290 nan 0.000 0.560 211 S N -0.496 115.130 115.700 -0.123 0.000 2.481 211 S HA 0.355 4.992 4.470 0.278 0.000 0.282 211 S C -0.205 174.436 174.600 0.067 0.000 1.243 211 S CA -0.218 57.970 58.200 -0.021 0.000 1.078 211 S CB 0.608 63.794 63.200 -0.023 0.000 0.916 211 S HN 0.426 nan 8.310 nan 0.000 0.495 212 V N 4.923 124.838 119.914 0.000 0.000 2.531 212 V HA 0.576 4.863 4.120 0.278 0.000 0.301 212 V C -0.261 175.779 176.094 -0.091 0.000 1.034 212 V CA -0.942 61.310 62.300 -0.080 0.000 0.865 212 V CB 1.692 33.377 31.823 -0.230 0.000 0.995 212 V HN 0.983 nan 8.190 nan 0.000 0.424 213 N N 1.117 119.750 118.700 -0.112 0.000 3.157 213 N HA 0.344 5.250 4.740 0.278 0.000 0.291 213 N C 0.787 176.238 175.510 -0.098 0.000 1.515 213 N CA -0.145 52.864 53.050 -0.068 0.000 0.807 213 N CB 0.925 39.395 38.487 -0.028 0.000 1.672 213 N HN 0.439 nan 8.380 nan 0.000 0.592 214 T N -3.573 110.947 114.554 -0.056 0.000 2.962 214 T HA -0.037 4.480 4.350 0.278 0.000 0.270 214 T C 0.742 175.412 174.700 -0.051 0.000 1.088 214 T CA 1.297 63.362 62.100 -0.058 0.000 1.127 214 T CB -0.305 68.547 68.868 -0.027 0.000 0.883 214 T HN 0.471 nan 8.240 nan 0.000 0.493 215 E N 2.053 122.228 120.200 -0.041 0.000 2.318 215 E HA 0.064 4.581 4.350 0.278 0.000 0.193 215 E C 1.893 178.471 176.600 -0.037 0.000 0.998 215 E CA 0.713 57.095 56.400 -0.031 0.000 0.859 215 E CB -0.106 29.582 29.700 -0.020 0.000 0.812 215 E HN 0.839 nan 8.360 nan 0.000 0.492 216 N N -0.757 117.910 118.700 -0.055 0.000 2.197 216 N HA -0.054 4.853 4.740 0.278 0.000 0.201 216 N C 1.510 176.976 175.510 -0.073 0.000 1.148 216 N CA 0.625 53.643 53.050 -0.054 0.000 0.883 216 N CB -0.807 37.652 38.487 -0.046 0.000 1.012 216 N HN 0.253 nan 8.380 nan 0.000 0.507 217 C N -0.938 118.284 119.300 -0.131 0.000 2.413 217 C HA 0.046 4.673 4.460 0.278 0.000 0.277 217 C C 2.520 177.546 174.990 0.060 0.000 1.265 217 C CA 0.761 59.671 59.018 -0.180 0.000 1.752 217 C CB -1.483 26.058 27.740 -0.333 0.000 1.998 217 C HN 0.377 nan 8.230 nan 0.000 0.489 218 S N 2.033 117.747 115.700 0.022 0.000 2.368 218 S HA -0.136 4.501 4.470 0.278 0.000 0.224 218 S C 2.251 176.871 174.600 0.033 0.000 1.029 218 S CA 1.853 60.079 58.200 0.044 0.000 0.988 218 S CB -0.509 62.702 63.200 0.018 0.000 0.838 218 S HN 0.961 nan 8.310 nan 0.000 0.462 219 S N 1.384 117.089 115.700 0.007 0.000 2.423 219 S HA 0.069 4.706 4.470 0.278 0.000 0.231 219 S C 1.722 176.305 174.600 -0.029 0.000 1.014 219 S CA 0.664 58.856 58.200 -0.012 0.000 0.965 219 S CB -0.463 62.721 63.200 -0.026 0.000 0.785 219 S HN 0.394 nan 8.310 nan 0.000 0.495 220 L N -0.128 121.093 121.223 -0.003 0.000 2.102 220 L HA 0.248 4.755 4.340 0.278 0.000 0.202 220 L C 2.461 179.306 176.870 -0.042 0.000 1.076 220 L CA 0.565 55.385 54.840 -0.034 0.000 0.761 220 L CB -0.440 41.658 42.059 0.064 0.000 0.921 220 L HN 0.262 nan 8.230 nan 0.000 0.444 221 I N 0.108 120.703 120.570 0.042 0.000 2.567 221 I HA -0.285 4.052 4.170 0.278 0.000 0.257 221 I C 2.432 178.479 176.117 -0.118 0.000 1.184 221 I CA 1.358 62.543 61.300 -0.191 0.000 1.451 221 I CB -0.337 37.571 38.000 -0.152 0.000 1.089 221 I HN 0.306 nan 8.210 nan 0.000 0.441 222 Q N -0.071 119.710 119.800 -0.031 0.000 2.297 222 Q HA -0.120 4.387 4.340 0.278 0.000 0.204 222 Q C 0.484 176.478 176.000 -0.011 0.000 0.962 222 Q CA 0.424 56.229 55.803 0.004 0.000 0.879 222 Q CB 0.128 28.871 28.738 0.007 0.000 0.947 222 Q HN 0.437 nan 8.270 nan 0.000 0.462 223 Q N 1.018 120.784 119.800 -0.058 0.000 2.330 223 Q HA -0.075 4.432 4.340 0.278 0.000 0.279 223 Q C 0.564 176.546 176.000 -0.030 0.000 1.024 223 Q CA 0.621 56.387 55.803 -0.062 0.000 0.900 223 Q CB 0.745 29.407 28.738 -0.127 0.000 1.221 223 Q HN 0.394 nan 8.270 nan 0.000 0.396 224 E N 1.429 121.628 120.200 -0.001 0.000 2.118 224 E HA -0.186 4.331 4.350 0.278 0.000 0.195 224 E C 0.074 176.703 176.600 0.049 0.000 0.992 224 E CA 1.124 57.543 56.400 0.031 0.000 0.804 224 E CB 0.310 30.026 29.700 0.028 0.000 0.741 224 E HN 0.528 nan 8.360 nan 0.000 0.458 225 D N -0.112 120.310 120.400 0.037 0.000 2.402 225 D HA 0.139 4.945 4.640 0.278 0.000 0.216 225 D C 0.049 176.417 176.300 0.112 0.000 1.128 225 D CA 0.129 54.187 54.000 0.097 0.000 0.833 225 D CB 0.683 41.566 40.800 0.138 0.000 0.971 225 D HN 0.123 nan 8.370 nan 0.000 0.503 226 I N 1.725 122.244 120.570 -0.086 0.000 2.312 226 I HA 0.097 4.434 4.170 0.278 0.000 0.290 226 I C 0.327 176.315 176.117 -0.214 0.000 1.008 226 I CA -0.310 60.836 61.300 -0.257 0.000 1.226 226 I CB 1.434 39.149 38.000 -0.475 0.000 1.371 226 I HN -0.298 nan 8.210 nan 0.000 0.468 227 D N 5.504 125.827 120.400 -0.129 0.000 2.402 227 D HA 0.331 5.137 4.640 0.278 0.000 0.216 227 D C 0.712 176.763 176.300 -0.414 0.000 1.128 227 D CA 0.270 54.176 54.000 -0.156 0.000 0.833 227 D CB 1.314 42.211 40.800 0.160 0.000 0.971 227 D HN 0.806 nan 8.370 nan 0.000 0.503 228 G N 0.050 108.460 108.800 -0.651 0.000 2.350 228 G HA2 0.288 4.415 3.960 0.278 0.000 0.276 228 G HA3 0.288 4.415 3.960 0.278 0.000 0.276 228 G C -1.769 172.642 174.900 -0.815 0.000 1.313 228 G CA -1.041 43.575 45.100 -0.807 0.000 0.903 228 G HN 0.043 nan 8.290 nan 0.000 0.490 229 F N -1.231 118.800 119.950 0.135 0.000 2.645 229 F HA 0.752 5.442 4.527 0.272 0.000 0.310 229 F C -0.566 175.346 175.800 0.187 0.000 1.102 229 F CA -0.997 57.096 58.000 0.156 0.000 0.952 229 F CB 2.196 41.282 39.000 0.143 0.000 1.326 229 F HN 0.491 nan 8.300 nan 0.000 0.456 230 L N 2.860 124.282 121.223 0.332 0.000 2.324 230 L HA 0.696 5.203 4.340 0.278 0.000 0.274 230 L C -1.222 175.769 176.870 0.202 0.000 1.012 230 L CA -0.543 54.436 54.840 0.231 0.000 0.859 230 L CB 0.936 43.053 42.059 0.097 0.000 1.224 230 L HN 0.426 nan 8.230 nan 0.000 0.429 231 V N 5.567 125.631 119.914 0.250 0.000 2.407 231 V HA 0.634 4.921 4.120 0.278 0.000 0.278 231 V C 1.033 177.205 176.094 0.130 0.000 1.037 231 V CA 0.150 62.569 62.300 0.198 0.000 0.900 231 V CB 0.686 32.717 31.823 0.347 0.000 0.983 231 V HN 0.848 nan 8.190 nan 0.000 0.459 232 G N 2.815 111.682 108.800 0.112 0.000 3.287 232 G HA2 0.012 4.139 3.960 0.278 0.000 0.172 232 G HA3 0.012 4.139 3.960 0.278 0.000 0.172 232 G C 0.971 175.929 174.900 0.096 0.000 1.922 232 G CA 0.023 45.191 45.100 0.112 0.000 0.952 232 G HN 0.599 nan 8.290 nan 0.000 0.520 233 N N 1.180 119.928 118.700 0.080 0.000 2.258 233 N HA -0.147 4.760 4.740 0.278 0.000 0.187 233 N C 2.186 177.730 175.510 0.056 0.000 1.012 233 N CA 1.264 54.347 53.050 0.056 0.000 0.870 233 N CB -0.476 38.036 38.487 0.041 0.000 0.977 233 N HN 0.368 nan 8.380 nan 0.000 0.434 234 A N 0.678 123.544 122.820 0.076 0.000 2.070 234 A HA -0.093 4.394 4.320 0.278 0.000 0.220 234 A C 2.184 179.860 177.584 0.153 0.000 1.159 234 A CA 1.531 53.635 52.037 0.111 0.000 0.656 234 A CB -0.517 18.556 19.000 0.122 0.000 0.800 234 A HN 0.433 nan 8.150 nan 0.000 0.453 235 S N -0.825 114.899 115.700 0.040 0.000 2.607 235 S HA 0.139 4.776 4.470 0.278 0.000 0.224 235 S C 1.106 175.756 174.600 0.083 0.000 0.969 235 S CA 0.300 58.344 58.200 -0.261 0.000 0.927 235 S CB -0.155 62.726 63.200 -0.531 0.000 0.772 235 S HN 0.287 nan 8.310 nan 0.000 0.533 236 L N 0.310 121.551 121.223 0.030 0.000 2.607 236 L HA 0.408 4.914 4.340 0.278 0.000 0.228 236 L C 0.434 177.260 176.870 -0.073 0.000 1.123 236 L CA 0.594 55.342 54.840 -0.154 0.000 0.890 236 L CB -0.815 41.134 42.059 -0.185 0.000 1.103 236 L HN 0.227 nan 8.230 nan 0.000 0.468 237 K N 0.426 120.879 120.400 0.088 0.000 2.156 237 K HA 0.252 4.739 4.320 0.278 0.000 0.254 237 K C 0.902 177.663 176.600 0.268 0.000 0.950 237 K CA -0.385 55.972 56.287 0.116 0.000 0.849 237 K CB 1.805 34.370 32.500 0.109 0.000 1.100 237 K HN -0.041 nan 8.250 nan 0.000 0.434 238 E N 0.452 120.773 120.200 0.202 0.000 2.209 238 E HA -0.163 4.354 4.350 0.278 0.000 0.196 238 E C 1.264 178.034 176.600 0.285 0.000 0.993 238 E CA 1.449 58.021 56.400 0.287 0.000 0.819 238 E CB 0.075 29.868 29.700 0.155 0.000 0.745 238 E HN 0.609 nan 8.360 nan 0.000 0.477 239 S N 0.504 116.323 115.700 0.199 0.000 2.537 239 S HA -0.145 4.492 4.470 0.278 0.000 0.240 239 S C 1.616 176.304 174.600 0.147 0.000 0.981 239 S CA 0.194 58.476 58.200 0.137 0.000 0.948 239 S CB -0.424 62.831 63.200 0.091 0.000 0.759 239 S HN 0.296 nan 8.310 nan 0.000 0.531 240 F N 3.508 123.500 119.950 0.070 0.000 2.250 240 F HA -0.086 4.662 4.527 0.368 0.000 0.301 240 F C 2.120 177.842 175.800 -0.129 0.000 1.077 240 F CA 1.083 59.069 58.000 -0.024 0.000 1.348 240 F CB -0.498 38.501 39.000 -0.001 0.000 1.040 240 F HN 0.207 nan 8.300 nan 0.000 0.509 241 V N -2.235 117.601 119.914 -0.130 0.000 2.594 241 V HA -0.231 4.055 4.120 0.278 0.000 0.253 241 V C 1.896 177.861 176.094 -0.214 0.000 1.069 241 V CA 2.250 64.420 62.300 -0.216 0.000 1.082 241 V CB -0.879 30.938 31.823 -0.010 0.000 0.680 241 V HN 0.198 nan 8.190 nan 0.000 0.469 242 D N 0.498 120.815 120.400 -0.138 0.000 2.224 242 D HA 0.048 4.855 4.640 0.278 0.000 0.205 242 D C 2.123 178.322 176.300 -0.169 0.000 0.965 242 D CA 1.479 55.412 54.000 -0.111 0.000 0.852 242 D CB 0.032 40.800 40.800 -0.053 0.000 0.947 242 D HN 0.525 nan 8.370 nan 0.000 0.494 243 I N 0.679 121.084 120.570 -0.275 0.000 2.353 243 I HA -0.167 4.170 4.170 0.278 0.000 0.248 243 I C 2.362 178.289 176.117 -0.316 0.000 1.119 243 I CA 0.566 61.678 61.300 -0.313 0.000 1.417 243 I CB -0.019 37.743 38.000 -0.397 0.000 1.078 243 I HN -0.078 nan 8.210 nan 0.000 0.421 244 I N 0.848 121.102 120.570 -0.528 0.000 2.226 244 I HA -0.286 4.051 4.170 0.278 0.000 0.245 244 I C 2.403 178.383 176.117 -0.229 0.000 1.100 244 I CA 1.456 62.490 61.300 -0.443 0.000 1.374 244 I CB -0.381 37.263 38.000 -0.593 0.000 1.057 244 I HN 0.168 nan 8.210 nan 0.000 0.413 245 K N 0.752 121.044 120.400 -0.181 0.000 2.147 245 K HA -0.154 4.333 4.320 0.278 0.000 0.205 245 K C 2.185 178.768 176.600 -0.028 0.000 1.049 245 K CA 1.754 57.991 56.287 -0.083 0.000 0.936 245 K CB -0.248 32.217 32.500 -0.060 0.000 0.722 245 K HN 0.413 nan 8.250 nan 0.000 0.446 246 S N 0.489 116.177 115.700 -0.019 0.000 2.469 246 S HA -0.066 4.571 4.470 0.278 0.000 0.238 246 S C 1.822 176.470 174.600 0.081 0.000 0.998 246 S CA 0.923 59.147 58.200 0.039 0.000 0.957 246 S CB -0.001 63.236 63.200 0.060 0.000 0.764 246 S HN 0.277 nan 8.310 nan 0.000 0.514 247 A N 0.193 123.056 122.820 0.072 0.000 2.430 247 A HA 0.583 5.070 4.320 0.278 0.000 0.243 247 A C 0.793 178.483 177.584 0.178 0.000 1.254 247 A CA -0.482 51.636 52.037 0.136 0.000 0.914 247 A CB -0.212 18.815 19.000 0.045 0.000 0.998 247 A HN 0.525 nan 8.150 nan 0.000 0.515 248 M N 0.000 119.648 119.600 0.080 0.000 2.572 248 M HA 0.000 4.647 4.480 0.278 0.000 0.227 248 M CA 0.000 55.335 55.300 0.058 0.000 0.988 248 M CB 0.000 32.616 32.600 0.027 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411