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 1i0l_1_A DATA FIRST_RESID 5 DATA SEQUENCE YEFAEKILFT EEEIRTRIKE VAKRIADDYK GKGLRPYVNP LVLISVLKGS DATA SEQUENCE FMFTADLCRA LCDFNVPVRM EFICVSSYGE GLTSSGQVRM LLDTRHSIEG DATA SEQUENCE HHVLIVEDIV NTALTLNYLY HMYFTRRPAS LKTVVLLDKR EGRRVPFSAD DATA SEQUENCE YVVANIPNAF VIGYGLDYDD TYRELRDIVV LRPEVYAERE AA 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.436 175.900 -0.773 0.000 1.272 5 Y CA 0.000 57.646 58.100 -0.757 0.000 1.940 5 Y CB 0.000 38.134 38.460 -0.544 0.000 1.050 6 E N 0.798 120.775 120.200 -0.372 0.000 2.153 6 E HA -0.189 4.161 4.350 0.000 0.000 0.194 6 E C 1.159 177.671 176.600 -0.146 0.000 0.988 6 E CA 1.880 58.184 56.400 -0.160 0.000 0.811 6 E CB -0.740 28.970 29.700 0.016 0.000 0.746 6 E HN 0.631 nan 8.360 nan 0.000 0.466 7 F N -0.342 119.648 119.950 0.067 0.000 2.748 7 F HA 0.593 5.120 4.527 0.000 0.000 0.299 7 F C 1.243 177.004 175.800 -0.065 0.000 1.154 7 F CA -0.400 57.605 58.000 0.010 0.000 1.446 7 F CB -0.334 38.665 39.000 -0.002 0.000 1.112 7 F HN 0.210 nan 8.300 nan 0.000 0.584 8 A N 1.051 123.653 122.820 -0.364 0.000 2.306 8 A HA 0.312 4.632 4.320 0.000 0.000 0.314 8 A C 1.254 178.759 177.584 -0.133 0.000 1.164 8 A CA -0.442 51.459 52.037 -0.226 0.000 0.822 8 A CB 0.702 19.459 19.000 -0.405 0.000 1.130 8 A HN 0.410 nan 8.150 nan 0.000 0.496 9 E N 1.035 121.186 120.200 -0.082 0.000 2.086 9 E HA 0.181 4.532 4.350 0.000 0.000 0.190 9 E C 0.732 177.286 176.600 -0.078 0.000 0.975 9 E CA 1.496 57.859 56.400 -0.062 0.000 0.813 9 E CB 0.027 29.701 29.700 -0.042 0.000 0.768 9 E HN 0.817 nan 8.360 nan 0.000 0.457 10 K N 0.144 120.484 120.400 -0.100 0.000 2.642 10 K HA 0.389 4.709 4.320 0.000 0.000 0.290 10 K C -1.212 175.305 176.600 -0.139 0.000 1.006 10 K CA -0.550 55.674 56.287 -0.106 0.000 0.869 10 K CB 0.496 32.938 32.500 -0.097 0.000 1.499 10 K HN 0.024 nan 8.250 nan 0.000 0.403 11 I N 3.397 123.890 120.570 -0.129 0.000 2.352 11 I HA 0.291 4.461 4.170 0.000 0.000 0.290 11 I C 1.344 177.326 176.117 -0.224 0.000 1.036 11 I CA -0.496 60.717 61.300 -0.145 0.000 1.336 11 I CB 0.583 38.539 38.000 -0.073 0.000 1.407 11 I HN 0.747 nan 8.210 nan 0.000 0.497 12 L N 5.772 126.821 121.223 -0.289 0.000 2.116 12 L HA 0.175 4.516 4.340 0.000 0.000 0.200 12 L C -0.058 176.259 176.870 -0.921 0.000 1.084 12 L CA 1.222 55.705 54.840 -0.596 0.000 0.766 12 L CB 0.098 41.862 42.059 -0.491 0.000 0.930 12 L HN 0.333 nan 8.230 nan 0.000 0.453 13 F N -0.786 119.121 119.950 -0.072 0.000 2.569 13 F HA 0.281 4.808 4.527 0.000 0.000 0.312 13 F C 0.476 176.242 175.800 -0.057 0.000 1.109 13 F CA -1.073 56.882 58.000 -0.075 0.000 0.919 13 F CB 1.586 40.517 39.000 -0.115 0.000 1.211 13 F HN -0.121 nan 8.300 nan 0.000 0.446 14 T N -2.387 112.246 114.554 0.132 0.000 2.849 14 T HA 0.192 4.542 4.350 0.000 0.000 0.284 14 T C 1.044 175.783 174.700 0.066 0.000 1.004 14 T CA -0.480 61.676 62.100 0.094 0.000 1.021 14 T CB 1.491 70.403 68.868 0.073 0.000 1.013 14 T HN 0.855 nan 8.240 nan 0.000 0.527 15 E N 0.305 120.544 120.200 0.066 0.000 2.130 15 E HA -0.256 4.094 4.350 0.000 0.000 0.196 15 E C 1.650 178.256 176.600 0.011 0.000 0.998 15 E CA 1.640 58.063 56.400 0.038 0.000 0.806 15 E CB -0.068 29.683 29.700 0.085 0.000 0.738 15 E HN 0.766 nan 8.360 nan 0.000 0.459 16 E N 0.646 120.863 120.200 0.029 0.000 2.072 16 E HA -0.160 4.190 4.350 0.000 0.000 0.191 16 E C 1.914 178.520 176.600 0.009 0.000 0.985 16 E CA 1.461 57.874 56.400 0.021 0.000 0.801 16 E CB -0.055 29.662 29.700 0.028 0.000 0.750 16 E HN 0.388 nan 8.360 nan 0.000 0.452 17 E N 0.273 120.488 120.200 0.025 0.000 2.077 17 E HA -0.152 4.199 4.350 0.000 0.000 0.193 17 E C 2.156 178.721 176.600 -0.058 0.000 0.989 17 E CA 0.939 57.356 56.400 0.028 0.000 0.800 17 E CB -0.201 29.576 29.700 0.130 0.000 0.746 17 E HN 0.251 nan 8.360 nan 0.000 0.452 18 I N 0.948 121.448 120.570 -0.117 0.000 2.127 18 I HA -0.313 3.857 4.170 0.000 0.000 0.241 18 I C 2.803 178.810 176.117 -0.184 0.000 1.075 18 I CA 1.227 62.359 61.300 -0.280 0.000 1.334 18 I CB -0.313 37.404 38.000 -0.472 0.000 1.040 18 I HN 0.050 nan 8.210 nan 0.000 0.405 19 R N 0.506 120.946 120.500 -0.099 0.000 2.103 19 R HA -0.190 4.150 4.340 0.000 0.000 0.242 19 R C 2.275 178.571 176.300 -0.006 0.000 1.142 19 R CA 2.296 58.382 56.100 -0.024 0.000 0.960 19 R CB -0.331 29.973 30.300 0.005 0.000 0.858 19 R HN 0.295 nan 8.270 nan 0.000 0.439 20 T N 0.392 114.937 114.554 -0.014 0.000 2.737 20 T HA -0.088 4.262 4.350 0.000 0.000 0.265 20 T C 1.796 176.495 174.700 -0.002 0.000 1.038 20 T CA 1.510 63.612 62.100 0.002 0.000 1.144 20 T CB -0.147 68.723 68.868 0.003 0.000 0.866 20 T HN 0.374 nan 8.240 nan 0.000 0.434 21 R N 0.470 120.942 120.500 -0.046 0.000 2.091 21 R HA 0.027 4.367 4.340 0.000 0.000 0.238 21 R C 2.460 178.752 176.300 -0.013 0.000 1.136 21 R CA 1.269 57.332 56.100 -0.061 0.000 0.959 21 R CB -0.555 29.648 30.300 -0.162 0.000 0.856 21 R HN 0.382 nan 8.270 nan 0.000 0.437 22 I N 1.080 121.653 120.570 0.005 0.000 2.208 22 I HA -0.316 3.855 4.170 0.000 0.000 0.245 22 I C 2.285 178.468 176.117 0.110 0.000 1.097 22 I CA 1.423 62.783 61.300 0.100 0.000 1.363 22 I CB -0.264 37.833 38.000 0.161 0.000 1.051 22 I HN 0.159 nan 8.210 nan 0.000 0.413 23 K N 0.608 121.071 120.400 0.105 0.000 2.097 23 K HA -0.188 4.132 4.320 0.000 0.000 0.206 23 K C 1.965 178.674 176.600 0.183 0.000 1.049 23 K CA 1.408 57.803 56.287 0.180 0.000 0.933 23 K CB -0.156 32.429 32.500 0.141 0.000 0.717 23 K HN 0.437 nan 8.250 nan 0.000 0.442 24 E N 0.396 120.649 120.200 0.089 0.000 2.077 24 E HA -0.145 4.206 4.350 0.000 0.000 0.193 24 E C 2.049 178.647 176.600 -0.003 0.000 0.989 24 E CA 1.087 57.510 56.400 0.038 0.000 0.800 24 E CB 0.014 29.727 29.700 0.021 0.000 0.746 24 E HN 0.004 nan 8.360 nan 0.000 0.452 25 V N 1.310 121.234 119.914 0.016 0.000 2.358 25 V HA -0.250 3.870 4.120 0.000 0.000 0.246 25 V C 2.305 178.338 176.094 -0.102 0.000 1.047 25 V CA 1.747 64.042 62.300 -0.009 0.000 1.035 25 V CB -0.692 31.161 31.823 0.049 0.000 0.658 25 V HN 0.317 nan 8.190 nan 0.000 0.452 26 A N 0.395 123.196 122.820 -0.033 0.000 1.902 26 A HA -0.230 4.090 4.320 0.000 0.000 0.217 26 A C 2.482 179.875 177.584 -0.319 0.000 1.181 26 A CA 2.640 54.656 52.037 -0.037 0.000 0.623 26 A CB -0.721 18.417 19.000 0.230 0.000 0.818 26 A HN 0.536 nan 8.150 nan 0.000 0.443 27 K N -0.873 119.198 120.400 -0.548 0.000 2.057 27 K HA -0.128 4.192 4.320 0.000 0.000 0.207 27 K C 2.456 178.736 176.600 -0.533 0.000 1.049 27 K CA 2.507 58.125 56.287 -1.115 0.000 0.931 27 K CB -1.498 30.587 32.500 -0.693 0.000 0.714 27 K HN 0.759 nan 8.250 nan 0.000 0.440 28 R N 0.827 121.159 120.500 -0.280 0.000 2.062 28 R HA 0.147 4.487 4.340 0.000 0.000 0.231 28 R C 2.549 178.775 176.300 -0.122 0.000 1.136 28 R CA 1.573 57.594 56.100 -0.131 0.000 0.948 28 R CB -1.131 29.166 30.300 -0.004 0.000 0.845 28 R HN 0.600 nan 8.270 nan 0.000 0.430 29 I N 0.957 121.368 120.570 -0.266 0.000 2.194 29 I HA -0.290 3.880 4.170 0.000 0.000 0.246 29 I C 3.091 179.230 176.117 0.036 0.000 1.093 29 I CA 1.516 62.675 61.300 -0.235 0.000 1.355 29 I CB -0.418 37.331 38.000 -0.419 0.000 1.046 29 I HN 0.491 nan 8.210 nan 0.000 0.413 30 A N 0.449 123.204 122.820 -0.109 0.000 1.908 30 A HA -0.251 4.070 4.320 0.000 0.000 0.218 30 A C 1.955 179.523 177.584 -0.027 0.000 1.181 30 A CA 2.214 54.213 52.037 -0.063 0.000 0.627 30 A CB -0.594 18.295 19.000 -0.185 0.000 0.818 30 A HN 0.357 nan 8.150 nan 0.000 0.445 31 D N 0.191 120.537 120.400 -0.091 0.000 2.097 31 D HA -0.102 4.539 4.640 0.000 0.000 0.197 31 D C 1.336 177.615 176.300 -0.035 0.000 0.984 31 D CA 1.366 55.329 54.000 -0.061 0.000 0.826 31 D CB -0.463 40.288 40.800 -0.081 0.000 0.973 31 D HN 0.374 nan 8.370 nan 0.000 0.460 32 D N -0.451 119.933 120.400 -0.026 0.000 2.178 32 D HA -0.146 4.494 4.640 0.000 0.000 0.201 32 D C 1.512 177.660 176.300 -0.253 0.000 0.980 32 D CA 0.776 54.713 54.000 -0.104 0.000 0.842 32 D CB -0.316 40.455 40.800 -0.049 0.000 0.948 32 D HN 0.374 nan 8.370 nan 0.000 0.472 33 Y N 0.411 120.681 120.300 -0.050 0.000 2.490 33 Y HA 0.059 4.609 4.550 0.000 0.000 0.281 33 Y C 2.443 178.292 175.900 -0.084 0.000 1.174 33 Y CA 0.591 58.641 58.100 -0.084 0.000 1.295 33 Y CB -0.315 38.094 38.460 -0.085 0.000 1.062 33 Y HN -0.075 nan 8.280 nan 0.000 0.522 34 K N 0.574 120.991 120.400 0.027 0.000 2.074 34 K HA -0.145 4.175 4.320 0.000 0.000 0.209 34 K C 2.263 178.857 176.600 -0.009 0.000 1.048 34 K CA 1.653 57.947 56.287 0.012 0.000 0.926 34 K CB -1.742 30.756 32.500 -0.003 0.000 0.713 34 K HN 0.483 nan 8.250 nan 0.000 0.444 35 G N 0.430 109.203 108.800 -0.046 0.000 2.598 35 G HA2 -0.105 3.855 3.960 0.000 0.000 0.215 35 G HA3 -0.105 3.855 3.960 0.000 0.000 0.215 35 G C 1.515 176.381 174.900 -0.056 0.000 1.131 35 G CA 0.381 45.453 45.100 -0.048 0.000 0.785 35 G HN 0.455 nan 8.290 nan 0.000 0.539 36 K N 0.559 120.906 120.400 -0.087 0.000 2.459 36 K HA 0.079 4.399 4.320 0.000 0.000 0.193 36 K C 1.594 178.191 176.600 -0.006 0.000 1.030 36 K CA 0.453 56.653 56.287 -0.145 0.000 1.026 36 K CB -0.195 32.067 32.500 -0.398 0.000 0.809 36 K HN 0.295 nan 8.250 nan 0.000 0.504 37 G N 2.517 111.330 108.800 0.022 0.000 2.323 37 G HA2 -0.264 3.696 3.960 0.000 0.000 0.292 37 G HA3 -0.264 3.696 3.960 0.000 0.000 0.292 37 G C 0.011 174.958 174.900 0.078 0.000 1.040 37 G CA 0.028 45.158 45.100 0.051 0.000 0.942 37 G HN 0.247 nan 8.290 nan 0.000 0.506 38 L N -0.566 120.703 121.223 0.077 0.000 2.490 38 L HA 0.552 4.893 4.340 0.000 0.000 0.274 38 L C 1.025 177.932 176.870 0.062 0.000 1.201 38 L CA 0.667 55.560 54.840 0.087 0.000 0.869 38 L CB 0.185 42.279 42.059 0.058 0.000 1.123 38 L HN 0.635 nan 8.230 nan 0.000 0.484 39 R N 4.826 125.367 120.500 0.069 0.000 2.651 39 R HA 0.662 5.003 4.340 0.000 0.000 0.278 39 R C -2.944 173.381 176.300 0.042 0.000 1.010 39 R CA -1.661 54.474 56.100 0.058 0.000 0.896 39 R CB 0.883 31.232 30.300 0.081 0.000 1.211 39 R HN 0.461 nan 8.270 nan 0.000 0.456 40 P HA 0.231 nan 4.420 nan 0.000 0.272 40 P C -0.396 176.906 177.300 0.004 0.000 1.223 40 P CA 0.758 63.775 63.100 -0.138 0.000 0.784 40 P CB 0.483 32.010 31.700 -0.288 0.000 0.923 41 Y N -1.403 118.903 120.300 0.011 0.000 2.738 41 Y HA -0.382 4.168 4.550 0.000 0.000 0.479 41 Y C 1.958 177.883 175.900 0.042 0.000 1.177 41 Y CA 1.827 59.937 58.100 0.016 0.000 2.776 41 Y CB -2.303 36.166 38.460 0.016 0.000 1.037 41 Y HN 0.214 nan 8.280 nan 0.000 0.572 42 V N -2.685 117.365 119.914 0.227 0.000 2.500 42 V HA 0.177 4.297 4.120 0.000 0.000 0.243 42 V C 0.845 177.057 176.094 0.196 0.000 1.039 42 V CA 1.997 64.404 62.300 0.178 0.000 1.053 42 V CB 0.027 31.925 31.823 0.125 0.000 0.695 42 V HN 0.508 nan 8.190 nan 0.000 0.463 43 N N 1.382 120.179 118.700 0.161 0.000 2.672 43 N HA 0.378 5.119 4.740 0.000 0.000 0.295 43 N C -2.847 172.753 175.510 0.150 0.000 1.924 43 N CA -1.768 51.396 53.050 0.190 0.000 0.851 43 N CB 1.177 39.757 38.487 0.155 0.000 1.281 43 N HN 0.396 nan 8.380 nan 0.000 0.494 44 P HA 0.170 nan 4.420 nan 0.000 0.278 44 P C -0.607 176.685 177.300 -0.013 0.000 1.258 44 P CA -0.736 62.359 63.100 -0.008 0.000 0.811 44 P CB 1.459 33.106 31.700 -0.088 0.000 1.063 45 L N 2.235 123.405 121.223 -0.089 0.000 2.315 45 L HA 0.168 4.508 4.340 0.000 0.000 0.283 45 L C -0.551 176.213 176.870 -0.175 0.000 1.089 45 L CA -0.265 54.480 54.840 -0.158 0.000 0.833 45 L CB 0.057 41.925 42.059 -0.319 0.000 1.170 45 L HN 0.032 nan 8.230 nan 0.000 0.442 46 V N 7.108 126.926 119.914 -0.160 0.000 2.432 46 V HA 0.256 4.376 4.120 0.000 0.000 0.271 46 V C 0.358 176.322 176.094 -0.216 0.000 1.046 46 V CA -0.478 61.701 62.300 -0.202 0.000 0.945 46 V CB 0.847 32.542 31.823 -0.214 0.000 0.992 46 V HN 0.550 nan 8.190 nan 0.000 0.471 47 L N 6.401 127.474 121.223 -0.251 0.000 2.272 47 L HA 0.540 4.881 4.340 0.000 0.000 0.289 47 L C -0.267 176.412 176.870 -0.318 0.000 1.032 47 L CA -0.317 54.363 54.840 -0.267 0.000 0.810 47 L CB 1.472 43.359 42.059 -0.286 0.000 1.205 47 L HN 0.509 nan 8.230 nan 0.000 0.422 48 I N 2.727 123.128 120.570 -0.281 0.000 2.310 48 I HA 0.089 4.259 4.170 0.000 0.000 0.287 48 I C 0.490 176.476 176.117 -0.217 0.000 1.073 48 I CA 0.093 61.215 61.300 -0.297 0.000 1.216 48 I CB 1.371 39.139 38.000 -0.387 0.000 1.415 48 I HN 0.527 nan 8.210 nan 0.000 0.480 49 S N 5.828 121.355 115.700 -0.288 0.000 2.439 49 S HA 0.301 4.771 4.470 0.000 0.000 0.282 49 S C -0.106 174.496 174.600 0.004 0.000 1.170 49 S CA -0.580 57.520 58.200 -0.165 0.000 1.054 49 S CB 0.412 63.430 63.200 -0.304 0.000 0.956 49 S HN 0.322 nan 8.310 nan 0.000 0.490 50 V N 8.016 127.972 119.914 0.070 0.000 2.405 50 V HA 0.231 4.351 4.120 0.000 0.000 0.264 50 V C 0.551 176.735 176.094 0.150 0.000 1.048 50 V CA -0.412 61.957 62.300 0.115 0.000 0.966 50 V CB 0.114 32.006 31.823 0.115 0.000 1.015 50 V HN 0.770 nan 8.190 nan 0.000 0.477 51 L N 4.887 126.205 121.223 0.159 0.000 2.464 51 L HA 0.267 4.607 4.340 0.000 0.000 0.264 51 L C 1.425 178.359 176.870 0.107 0.000 1.199 51 L CA -0.031 54.898 54.840 0.149 0.000 0.818 51 L CB 0.472 42.599 42.059 0.114 0.000 1.102 51 L HN 0.620 nan 8.230 nan 0.000 0.473 52 K N 1.264 121.721 120.400 0.094 0.000 2.308 52 K HA 0.054 4.374 4.320 0.000 0.000 0.197 52 K C 1.903 178.642 176.600 0.232 0.000 1.049 52 K CA 0.708 57.052 56.287 0.095 0.000 0.991 52 K CB 0.070 32.568 32.500 -0.003 0.000 0.836 52 K HN 0.910 nan 8.250 nan 0.000 0.500 53 G N 2.019 110.943 108.800 0.207 0.000 2.507 53 G HA2 -0.306 3.654 3.960 0.000 0.000 0.221 53 G HA3 -0.306 3.654 3.960 0.000 0.000 0.221 53 G C 1.466 176.516 174.900 0.251 0.000 1.119 53 G CA 1.531 46.773 45.100 0.237 0.000 0.751 53 G HN 0.411 nan 8.290 nan 0.000 0.574 54 S N 0.652 116.503 115.700 0.252 0.000 2.650 54 S HA 0.121 4.591 4.470 0.000 0.000 0.219 54 S C 1.852 176.580 174.600 0.213 0.000 0.960 54 S CA 0.566 58.915 58.200 0.248 0.000 0.925 54 S CB -0.624 62.718 63.200 0.235 0.000 0.775 54 S HN 0.607 nan 8.310 nan 0.000 0.525 55 F N 0.985 120.987 119.950 0.087 0.000 2.126 55 F HA 0.019 4.546 4.527 0.000 0.000 0.299 55 F C 2.184 177.992 175.800 0.012 0.000 1.096 55 F CA 1.270 59.313 58.000 0.073 0.000 1.255 55 F CB -0.412 38.606 39.000 0.030 0.000 0.997 55 F HN 0.273 nan 8.300 nan 0.000 0.479 56 M N -0.618 118.381 119.600 -1.001 0.000 2.160 56 M HA -0.049 4.432 4.480 0.000 0.000 0.264 56 M C 2.193 178.219 176.300 -0.456 0.000 1.073 56 M CA 1.425 56.148 55.300 -0.962 0.000 1.142 56 M CB -0.402 31.366 32.600 -1.387 0.000 1.358 56 M HN 0.336 nan 8.290 nan 0.000 0.422 57 F N 0.921 120.589 119.950 -0.470 0.000 2.126 57 F HA -0.191 4.336 4.527 0.000 0.000 0.299 57 F C 2.051 177.846 175.800 -0.007 0.000 1.096 57 F CA 2.019 59.996 58.000 -0.038 0.000 1.255 57 F CB -1.127 37.925 39.000 0.086 0.000 0.997 57 F HN 0.099 nan 8.300 nan 0.000 0.479 58 T N 0.855 115.301 114.554 -0.178 0.000 2.746 58 T HA -0.122 4.228 4.350 0.000 0.000 0.267 58 T C 2.264 176.887 174.700 -0.129 0.000 1.039 58 T CA 1.534 63.484 62.100 -0.250 0.000 1.142 58 T CB -0.843 67.972 68.868 -0.089 0.000 0.866 58 T HN 0.353 nan 8.240 nan 0.000 0.444 59 A N 1.896 124.688 122.820 -0.046 0.000 1.902 59 A HA -0.144 4.176 4.320 0.000 0.000 0.217 59 A C 2.082 179.656 177.584 -0.016 0.000 1.181 59 A CA 1.763 53.793 52.037 -0.012 0.000 0.623 59 A CB -0.539 18.456 19.000 -0.008 0.000 0.818 59 A HN 0.355 nan 8.150 nan 0.000 0.443 60 D N -0.657 119.750 120.400 0.011 0.000 2.162 60 D HA -0.059 4.581 4.640 0.000 0.000 0.203 60 D C 1.840 178.157 176.300 0.029 0.000 0.967 60 D CA 0.962 55.002 54.000 0.066 0.000 0.840 60 D CB -0.375 40.543 40.800 0.197 0.000 0.972 60 D HN 0.351 nan 8.370 nan 0.000 0.482 61 L N 1.317 122.513 121.223 -0.045 0.000 2.027 61 L HA -0.139 4.201 4.340 0.000 0.000 0.206 61 L C 2.487 179.292 176.870 -0.109 0.000 1.074 61 L CA 1.678 56.444 54.840 -0.122 0.000 0.745 61 L CB -0.750 41.053 42.059 -0.426 0.000 0.898 61 L HN 0.277 nan 8.230 nan 0.000 0.433 62 C N -0.796 118.427 119.300 -0.128 0.000 2.422 62 C HA -0.077 4.384 4.460 0.000 0.000 0.279 62 C C 2.639 177.590 174.990 -0.066 0.000 1.305 62 C CA 0.675 59.631 59.018 -0.105 0.000 1.757 62 C CB -1.449 26.229 27.740 -0.103 0.000 1.962 62 C HN 0.535 nan 8.230 nan 0.000 0.499 63 R N 1.266 121.737 120.500 -0.048 0.000 2.073 63 R HA 0.056 4.397 4.340 0.000 0.000 0.229 63 R C 2.679 178.947 176.300 -0.055 0.000 1.120 63 R CA 1.466 57.540 56.100 -0.043 0.000 0.967 63 R CB -0.463 29.821 30.300 -0.027 0.000 0.862 63 R HN 0.648 nan 8.270 nan 0.000 0.436 64 A N 1.181 123.984 122.820 -0.028 0.000 1.902 64 A HA -0.119 4.201 4.320 0.000 0.000 0.217 64 A C 2.140 179.742 177.584 0.030 0.000 1.181 64 A CA 1.106 53.135 52.037 -0.014 0.000 0.623 64 A CB -0.496 18.549 19.000 0.074 0.000 0.818 64 A HN 0.166 nan 8.150 nan 0.000 0.443 65 L N -1.003 120.253 121.223 0.056 0.000 2.083 65 L HA -0.228 4.112 4.340 0.000 0.000 0.209 65 L C 2.781 179.675 176.870 0.039 0.000 1.083 65 L CA 1.300 56.198 54.840 0.097 0.000 0.752 65 L CB -0.684 41.364 42.059 -0.018 0.000 0.899 65 L HN 0.640 nan 8.230 nan 0.000 0.433 66 C N 0.359 119.637 119.300 -0.035 0.000 2.413 66 C HA -0.186 4.274 4.460 0.000 0.000 0.277 66 C C 2.430 177.360 174.990 -0.099 0.000 1.265 66 C CA 1.023 60.007 59.018 -0.058 0.000 1.752 66 C CB -0.832 26.869 27.740 -0.065 0.000 1.998 66 C HN 0.526 nan 8.230 nan 0.000 0.489 67 D N -0.148 120.133 120.400 -0.197 0.000 2.182 67 D HA -0.096 4.544 4.640 0.000 0.000 0.201 67 D C 1.289 177.303 176.300 -0.477 0.000 0.986 67 D CA 1.382 55.147 54.000 -0.391 0.000 0.847 67 D CB -0.385 40.037 40.800 -0.629 0.000 0.942 67 D HN 0.596 nan 8.370 nan 0.000 0.467 68 F N 0.248 120.179 119.950 -0.030 0.000 2.639 68 F HA 0.203 4.730 4.527 0.000 0.000 0.300 68 F C 0.638 176.423 175.800 -0.026 0.000 1.109 68 F CA -0.410 57.575 58.000 -0.025 0.000 1.335 68 F CB -0.105 38.879 39.000 -0.028 0.000 1.014 68 F HN -0.216 nan 8.300 nan 0.000 0.537 69 N N 0.424 119.160 118.700 0.061 0.000 2.725 69 N HA -0.168 4.573 4.740 0.000 0.000 0.249 69 N C -0.676 174.853 175.510 0.032 0.000 1.103 69 N CA 0.372 53.442 53.050 0.033 0.000 0.707 69 N CB -1.315 37.193 38.487 0.035 0.000 1.043 69 N HN 0.045 nan 8.380 nan 0.000 0.553 70 V N 2.238 122.172 119.914 0.033 0.000 2.385 70 V HA 0.248 4.368 4.120 0.000 0.000 0.269 70 V C -1.451 174.615 176.094 -0.047 0.000 1.043 70 V CA -1.025 61.272 62.300 -0.005 0.000 0.906 70 V CB 1.323 33.132 31.823 -0.023 0.000 0.995 70 V HN 0.025 nan 8.190 nan 0.000 0.467 71 P HA 0.282 nan 4.420 nan 0.000 0.276 71 P C -0.621 176.615 177.300 -0.108 0.000 1.243 71 P CA 0.114 63.165 63.100 -0.082 0.000 0.768 71 P CB 1.523 33.180 31.700 -0.072 0.000 0.856 72 V N 1.535 121.374 119.914 -0.125 0.000 3.046 72 V HA 0.733 4.853 4.120 0.000 0.000 0.316 72 V C -0.376 175.628 176.094 -0.151 0.000 1.104 72 V CA -1.253 60.959 62.300 -0.146 0.000 1.006 72 V CB 2.530 34.261 31.823 -0.154 0.000 1.058 72 V HN 0.561 nan 8.190 nan 0.000 0.440 73 R N 3.245 123.644 120.500 -0.167 0.000 2.483 73 R HA 0.577 4.917 4.340 0.000 0.000 0.303 73 R C -1.178 175.008 176.300 -0.191 0.000 0.987 73 R CA -0.757 55.244 56.100 -0.165 0.000 0.881 73 R CB 1.692 31.882 30.300 -0.183 0.000 1.177 73 R HN 0.850 nan 8.270 nan 0.000 0.451 74 M N 3.383 122.882 119.600 -0.168 0.000 2.146 74 M HA 0.329 4.810 4.480 0.000 0.000 0.357 74 M C -0.391 175.727 176.300 -0.305 0.000 1.261 74 M CA 0.071 55.209 55.300 -0.270 0.000 1.106 74 M CB 1.146 33.660 32.600 -0.144 0.000 1.612 74 M HN 0.472 nan 8.290 nan 0.000 0.470 75 E N 2.897 122.794 120.200 -0.504 0.000 2.266 75 E HA 0.625 4.975 4.350 0.000 0.000 0.268 75 E C -1.566 174.652 176.600 -0.637 0.000 0.879 75 E CA -0.400 55.785 56.400 -0.358 0.000 0.762 75 E CB 2.537 32.096 29.700 -0.235 0.000 1.199 75 E HN 0.421 nan 8.360 nan 0.000 0.422 76 F N 2.181 122.117 119.950 -0.024 0.000 2.529 76 F HA 0.501 5.028 4.527 0.000 0.000 0.320 76 F C 0.410 176.220 175.800 0.016 0.000 1.118 76 F CA -0.978 57.021 58.000 -0.003 0.000 0.915 76 F CB 1.301 40.301 39.000 -0.000 0.000 1.161 76 F HN 0.285 nan 8.300 nan 0.000 0.445 77 I N 0.245 120.915 120.570 0.167 0.000 2.740 77 I HA 0.792 4.962 4.170 0.000 0.000 0.303 77 I C -1.326 174.871 176.117 0.133 0.000 1.044 77 I CA -0.752 60.635 61.300 0.146 0.000 1.064 77 I CB 2.045 40.142 38.000 0.163 0.000 1.249 77 I HN 0.652 nan 8.210 nan 0.000 0.433 78 C N 6.542 125.902 119.300 0.100 0.000 2.396 78 C HA 0.849 5.309 4.460 0.000 0.000 0.321 78 C C -0.113 174.904 174.990 0.045 0.000 1.233 78 C CA -0.188 58.870 59.018 0.066 0.000 1.440 78 C CB 0.478 28.242 27.740 0.039 0.000 2.110 78 C HN 0.797 nan 8.230 nan 0.000 0.473 79 V N 3.743 123.677 119.914 0.033 0.000 2.960 79 V HA 0.978 5.098 4.120 0.000 0.000 0.315 79 V C -0.303 175.764 176.094 -0.045 0.000 1.087 79 V CA -0.148 62.151 62.300 -0.000 0.000 0.982 79 V CB 1.614 33.456 31.823 0.032 0.000 1.039 79 V HN 1.001 nan 8.190 nan 0.000 0.437 80 S N 1.111 116.742 115.700 -0.115 0.000 2.720 80 S HA 0.763 5.233 4.470 0.000 0.000 0.287 80 S C -0.524 173.943 174.600 -0.222 0.000 1.168 80 S CA -0.406 57.709 58.200 -0.143 0.000 0.832 80 S CB 2.153 65.261 63.200 -0.153 0.000 1.166 80 S HN 1.116 nan 8.310 nan 0.000 0.493 81 S N 0.829 116.421 115.700 -0.181 0.000 2.509 81 S HA 0.451 4.921 4.470 0.000 0.000 0.297 81 S C -0.199 174.291 174.600 -0.184 0.000 1.118 81 S CA -0.441 57.660 58.200 -0.164 0.000 1.074 81 S CB 0.858 64.027 63.200 -0.051 0.000 1.038 81 S HN 0.688 nan 8.310 nan 0.000 0.498 82 Y N 1.991 122.267 120.300 -0.040 0.000 2.373 82 Y HA 0.235 4.785 4.550 0.000 0.000 0.293 82 Y C 1.645 177.531 175.900 -0.023 0.000 1.129 82 Y CA 0.924 59.004 58.100 -0.033 0.000 1.226 82 Y CB 0.230 38.664 38.460 -0.044 0.000 1.000 82 Y HN 0.895 nan 8.280 nan 0.000 0.549 83 G N -1.055 107.816 108.800 0.119 0.000 2.341 83 G HA2 0.330 4.290 3.960 0.000 0.000 0.293 83 G HA3 0.330 4.290 3.960 0.000 0.000 0.293 83 G C -1.746 173.184 174.900 0.051 0.000 1.298 83 G CA -0.550 44.591 45.100 0.067 0.000 0.868 83 G HN 0.022 nan 8.290 nan 0.000 0.540 84 E N -0.569 119.651 120.200 0.034 0.000 2.223 84 E HA 0.610 4.960 4.350 0.000 0.000 0.282 84 E C 1.198 177.815 176.600 0.027 0.000 1.046 84 E CA 0.302 56.719 56.400 0.028 0.000 0.857 84 E CB 0.629 30.342 29.700 0.021 0.000 1.055 84 E HN 2.654 nan 8.360 nan 0.000 0.409 85 G N 1.818 110.635 108.800 0.028 0.000 2.295 85 G HA2 -0.234 3.726 3.960 0.000 0.000 0.287 85 G HA3 -0.234 3.726 3.960 0.000 0.000 0.287 85 G C 0.768 175.679 174.900 0.019 0.000 1.055 85 G CA 0.514 45.628 45.100 0.023 0.000 0.922 85 G HN 0.730 nan 8.290 nan 0.000 0.503 86 L N -1.192 120.045 121.223 0.024 0.000 2.470 86 L HA 0.293 4.633 4.340 0.000 0.000 0.219 86 L C 1.470 178.335 176.870 -0.008 0.000 1.071 86 L CA 1.246 56.092 54.840 0.010 0.000 0.850 86 L CB 0.556 42.632 42.059 0.029 0.000 1.040 86 L HN 0.420 nan 8.230 nan 0.000 0.475 87 T N -1.849 112.708 114.554 0.005 0.000 2.900 87 T HA 0.333 4.684 4.350 0.000 0.000 0.295 87 T C 0.767 175.474 174.700 0.012 0.000 1.044 87 T CA -0.030 62.066 62.100 -0.005 0.000 0.995 87 T CB 1.858 70.716 68.868 -0.016 0.000 1.072 87 T HN 0.145 nan 8.240 nan 0.000 0.473 88 S N 1.931 117.641 115.700 0.018 0.000 2.370 88 S HA 0.009 4.479 4.470 0.000 0.000 0.214 88 S C 2.050 176.677 174.600 0.045 0.000 1.033 88 S CA 0.834 59.052 58.200 0.030 0.000 0.941 88 S CB -1.003 62.216 63.200 0.031 0.000 0.886 88 S HN 0.960 nan 8.310 nan 0.000 0.521 89 S N 1.707 117.442 115.700 0.058 0.000 2.650 89 S HA 0.197 4.667 4.470 0.000 0.000 0.256 89 S C 1.530 176.200 174.600 0.118 0.000 0.975 89 S CA 0.543 58.806 58.200 0.104 0.000 0.972 89 S CB -1.653 61.628 63.200 0.136 0.000 0.758 89 S HN 1.627 nan 8.310 nan 0.000 0.542 90 G N 0.217 109.047 108.800 0.049 0.000 2.198 90 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 90 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 90 G C -0.184 174.615 174.900 -0.170 0.000 1.025 90 G CA 0.210 45.320 45.100 0.017 0.000 0.769 90 G HN 0.653 nan 8.290 nan 0.000 0.507 91 Q N -0.634 118.986 119.800 -0.301 0.000 2.364 91 Q HA 0.493 4.833 4.340 0.000 0.000 0.267 91 Q C 0.656 176.408 176.000 -0.414 0.000 0.999 91 Q CA 0.475 55.809 55.803 -0.783 0.000 0.886 91 Q CB 1.680 30.214 28.738 -0.341 0.000 1.243 91 Q HN 0.941 nan 8.270 nan 0.000 0.415 92 V N -0.541 119.048 119.914 -0.542 0.000 3.102 92 V HA 0.617 4.737 4.120 0.000 0.000 0.312 92 V C -0.880 175.071 176.094 -0.237 0.000 1.135 92 V CA -1.340 60.811 62.300 -0.249 0.000 1.022 92 V CB 2.039 33.769 31.823 -0.154 0.000 1.056 92 V HN 0.781 nan 8.190 nan 0.000 0.436 93 R N 2.675 122.831 120.500 -0.575 0.000 2.254 93 R HA 0.529 4.869 4.340 0.000 0.000 0.318 93 R C -0.558 175.642 176.300 -0.167 0.000 1.031 93 R CA -0.712 55.082 56.100 -0.510 0.000 0.905 93 R CB 1.024 30.849 30.300 -0.793 0.000 1.050 93 R HN 0.795 nan 8.270 nan 0.000 0.456 94 M N 6.898 126.478 119.600 -0.032 0.000 2.156 94 M HA 0.099 4.579 4.480 0.000 0.000 0.345 94 M C 0.612 176.913 176.300 0.003 0.000 1.398 94 M CA 0.149 55.460 55.300 0.019 0.000 1.148 94 M CB 0.850 33.488 32.600 0.063 0.000 1.663 94 M HN 0.733 nan 8.290 nan 0.000 0.464 95 L N 2.803 124.025 121.223 -0.002 0.000 2.298 95 L HA 0.183 4.523 4.340 0.000 0.000 0.209 95 L C 0.311 177.194 176.870 0.021 0.000 1.084 95 L CA 0.462 55.300 54.840 -0.003 0.000 0.816 95 L CB 0.113 42.161 42.059 -0.017 0.000 0.967 95 L HN 0.502 nan 8.230 nan 0.000 0.460 96 L N -0.433 120.815 121.223 0.043 0.000 2.516 96 L HA 0.499 4.839 4.340 0.000 0.000 0.267 96 L C -1.230 175.694 176.870 0.090 0.000 0.957 96 L CA -0.238 54.638 54.840 0.060 0.000 0.860 96 L CB 1.762 43.857 42.059 0.060 0.000 1.265 96 L HN -0.186 nan 8.230 nan 0.000 0.403 97 D N 0.987 121.444 120.400 0.094 0.000 2.569 97 D HA 0.465 5.105 4.640 0.000 0.000 0.266 97 D C -0.585 175.783 176.300 0.114 0.000 1.164 97 D CA 0.062 54.139 54.000 0.130 0.000 1.071 97 D CB 1.990 42.861 40.800 0.120 0.000 1.183 97 D HN 0.654 nan 8.370 nan 0.000 0.613 98 T N -2.227 112.402 114.554 0.125 0.000 2.940 98 T HA 0.348 4.699 4.350 0.000 0.000 0.309 98 T C 1.238 175.967 174.700 0.049 0.000 1.056 98 T CA 0.219 62.355 62.100 0.059 0.000 1.137 98 T CB 0.942 69.828 68.868 0.029 0.000 0.976 98 T HN 0.489 nan 8.240 nan 0.000 0.547 99 R N 0.695 121.212 120.500 0.029 0.000 2.075 99 R HA 0.183 4.524 4.340 0.000 0.000 0.232 99 R C 1.661 177.971 176.300 0.017 0.000 1.126 99 R CA 2.062 58.179 56.100 0.028 0.000 0.963 99 R CB -1.864 28.452 30.300 0.026 0.000 0.858 99 R HN 1.235 nan 8.270 nan 0.000 0.435 100 H N -1.321 117.747 119.070 -0.004 0.000 2.616 100 H HA 0.732 5.289 4.556 0.000 0.000 0.353 100 H C 0.120 175.449 175.328 0.001 0.000 1.170 100 H CA -0.302 55.742 56.048 -0.007 0.000 1.212 100 H CB 1.167 30.906 29.762 -0.039 0.000 1.653 100 H HN 0.523 nan 8.280 nan 0.000 0.537 101 S N -0.006 115.712 115.700 0.031 0.000 2.562 101 S HA 0.178 4.649 4.470 0.000 0.000 0.281 101 S C 1.528 176.179 174.600 0.086 0.000 1.333 101 S CA 0.276 58.512 58.200 0.060 0.000 1.052 101 S CB -0.582 62.657 63.200 0.066 0.000 0.884 101 S HN 0.875 nan 8.310 nan 0.000 0.506 102 I N 1.202 121.826 120.570 0.090 0.000 3.783 102 I HA 0.366 4.537 4.170 0.000 0.000 0.310 102 I C 0.738 176.936 176.117 0.136 0.000 1.274 102 I CA -0.223 61.143 61.300 0.109 0.000 1.294 102 I CB -0.242 37.775 38.000 0.029 0.000 1.051 102 I HN 0.572 nan 8.210 nan 0.000 0.435 103 E N 2.469 122.711 120.200 0.070 0.000 2.558 103 E HA 0.144 4.494 4.350 0.000 0.000 0.255 103 E C 1.307 177.842 176.600 -0.108 0.000 0.968 103 E CA 1.199 57.586 56.400 -0.022 0.000 0.939 103 E CB 0.129 29.813 29.700 -0.027 0.000 0.921 103 E HN 0.588 nan 8.360 nan 0.000 0.477 104 G N 3.486 112.177 108.800 -0.182 0.000 2.162 104 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 104 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 104 G C -0.216 174.391 174.900 -0.488 0.000 0.976 104 G CA 0.577 45.494 45.100 -0.306 0.000 0.655 104 G HN 0.749 nan 8.290 nan 0.000 0.533 105 H N -0.449 118.489 119.070 -0.220 0.000 2.616 105 H HA 0.642 5.199 4.556 0.000 0.000 0.353 105 H C -0.044 175.086 175.328 -0.330 0.000 1.170 105 H CA -0.841 55.050 56.048 -0.262 0.000 1.212 105 H CB 0.909 30.593 29.762 -0.131 0.000 1.653 105 H HN 0.282 nan 8.280 nan 0.000 0.537 106 H N 1.388 120.558 119.070 0.167 0.000 2.652 106 H HA 0.253 4.809 4.556 0.001 0.000 0.298 106 H C -0.627 174.736 175.328 0.059 0.000 1.076 106 H CA -0.257 55.878 56.048 0.144 0.000 1.360 106 H CB 0.505 30.395 29.762 0.213 0.000 1.421 106 H HN 0.161 nan 8.280 nan 0.000 0.464 107 V N 4.946 124.942 119.914 0.137 0.000 2.628 107 V HA 0.243 4.363 4.120 0.000 0.000 0.306 107 V C -0.280 175.847 176.094 0.056 0.000 1.045 107 V CA -0.872 61.437 62.300 0.016 0.000 0.905 107 V CB 2.437 34.230 31.823 -0.050 0.000 0.997 107 V HN 0.424 nan 8.190 nan 0.000 0.436 108 L N 5.426 126.632 121.223 -0.028 0.000 2.406 108 L HA 0.617 4.957 4.340 0.000 0.000 0.270 108 L C -0.638 176.218 176.870 -0.023 0.000 0.982 108 L CA 0.057 54.915 54.840 0.029 0.000 0.843 108 L CB 1.335 43.377 42.059 -0.029 0.000 1.225 108 L HN 0.556 nan 8.230 nan 0.000 0.412 109 I N 5.568 126.170 120.570 0.053 0.000 2.416 109 I HA 0.267 4.437 4.170 0.000 0.000 0.288 109 I C -0.386 175.778 176.117 0.079 0.000 1.051 109 I CA -0.487 60.834 61.300 0.036 0.000 1.375 109 I CB 1.195 39.269 38.000 0.123 0.000 1.407 109 I HN 0.266 nan 8.210 nan 0.000 0.516 110 V N 6.711 126.635 119.914 0.017 0.000 2.370 110 V HA 0.404 4.525 4.120 0.000 0.000 0.283 110 V C 0.090 176.269 176.094 0.143 0.000 1.023 110 V CA -0.479 61.851 62.300 0.050 0.000 0.857 110 V CB 1.333 33.072 31.823 -0.139 0.000 0.985 110 V HN 0.627 nan 8.190 nan 0.000 0.443 111 E N 2.611 122.966 120.200 0.259 0.000 2.343 111 E HA 0.315 4.665 4.350 0.000 0.000 0.270 111 E C -0.260 176.511 176.600 0.286 0.000 0.895 111 E CA -0.408 56.129 56.400 0.227 0.000 0.767 111 E CB 2.518 32.309 29.700 0.151 0.000 1.248 111 E HN 0.808 nan 8.360 nan 0.000 0.440 112 D N 1.350 121.868 120.400 0.196 0.000 2.355 112 D HA 0.109 4.750 4.640 0.000 0.000 0.206 112 D C 0.813 177.116 176.300 0.006 0.000 1.010 112 D CA 0.258 54.317 54.000 0.099 0.000 0.875 112 D CB 1.109 41.980 40.800 0.118 0.000 0.966 112 D HN 0.287 nan 8.370 nan 0.000 0.512 113 I N 0.127 120.715 120.570 0.031 0.000 2.722 113 I HA 0.333 4.503 4.170 0.000 0.000 0.292 113 I C -2.030 174.094 176.117 0.011 0.000 1.267 113 I CA -1.084 60.216 61.300 -0.000 0.000 1.036 113 I CB 2.580 40.562 38.000 -0.030 0.000 1.281 113 I HN -0.198 nan 8.210 nan 0.000 0.423 114 V N 7.428 127.350 119.914 0.012 0.000 2.531 114 V HA 0.572 4.693 4.120 0.000 0.000 0.301 114 V C -0.942 175.162 176.094 0.015 0.000 1.034 114 V CA -0.036 62.269 62.300 0.008 0.000 0.865 114 V CB 1.712 33.555 31.823 0.034 0.000 0.995 114 V HN 0.957 nan 8.190 nan 0.000 0.424 115 N N 3.184 121.889 118.700 0.009 0.000 3.379 115 N HA 0.084 4.824 4.740 0.000 0.000 0.197 115 N C 1.636 177.161 175.510 0.026 0.000 1.350 115 N CA 1.264 54.325 53.050 0.019 0.000 1.140 115 N CB 0.483 38.981 38.487 0.018 0.000 1.164 115 N HN 0.640 nan 8.380 nan 0.000 0.627 116 T N -1.444 113.124 114.554 0.024 0.000 2.867 116 T HA 0.167 4.518 4.350 0.000 0.000 0.268 116 T C 1.283 175.992 174.700 0.016 0.000 1.057 116 T CA 1.836 63.953 62.100 0.029 0.000 1.136 116 T CB -0.615 68.273 68.868 0.034 0.000 0.874 116 T HN 0.859 nan 8.240 nan 0.000 0.466 117 A N 0.266 123.068 122.820 -0.029 0.000 2.979 117 A HA -0.178 4.142 4.320 0.000 0.000 0.260 117 A C 1.471 178.990 177.584 -0.109 0.000 1.282 117 A CA 1.196 53.153 52.037 -0.133 0.000 0.971 117 A CB -2.670 16.260 19.000 -0.116 0.000 1.124 117 A HN 0.583 nan 8.150 nan 0.000 0.826 118 L N -0.646 120.565 121.223 -0.020 0.000 1.970 118 L HA -0.223 4.117 4.340 0.000 0.000 0.212 118 L C 3.058 179.957 176.870 0.048 0.000 1.071 118 L CA 2.607 57.464 54.840 0.029 0.000 0.751 118 L CB -0.849 41.234 42.059 0.040 0.000 0.889 118 L HN 0.881 nan 8.230 nan 0.000 0.432 119 T N -2.253 112.318 114.554 0.028 0.000 2.857 119 T HA -0.148 4.202 4.350 0.000 0.000 0.266 119 T C 1.809 176.555 174.700 0.077 0.000 1.048 119 T CA 0.789 62.935 62.100 0.076 0.000 1.139 119 T CB -0.405 68.490 68.868 0.045 0.000 0.874 119 T HN 0.117 nan 8.240 nan 0.000 0.455 120 L N 2.405 123.580 121.223 -0.081 0.000 2.093 120 L HA 0.134 4.474 4.340 0.000 0.000 0.208 120 L C 2.173 178.887 176.870 -0.260 0.000 1.085 120 L CA 1.841 56.558 54.840 -0.206 0.000 0.755 120 L CB -1.302 40.487 42.059 -0.451 0.000 0.904 120 L HN 0.345 nan 8.230 nan 0.000 0.435 121 N N -1.603 116.931 118.700 -0.276 0.000 2.188 121 N HA -0.295 4.445 4.740 0.000 0.000 0.184 121 N C 2.004 177.518 175.510 0.007 0.000 1.018 121 N CA 1.633 54.616 53.050 -0.112 0.000 0.858 121 N CB -0.457 38.069 38.487 0.066 0.000 0.989 121 N HN 0.516 nan 8.380 nan 0.000 0.426 122 Y N 0.827 121.154 120.300 0.045 0.000 2.145 122 Y HA -0.097 4.454 4.550 0.000 0.000 0.286 122 Y C 1.880 177.834 175.900 0.091 0.000 1.145 122 Y CA 1.626 59.795 58.100 0.115 0.000 1.148 122 Y CB -0.381 38.132 38.460 0.088 0.000 0.981 122 Y HN 0.093 nan 8.280 nan 0.000 0.507 123 L N -1.055 120.223 121.223 0.091 0.000 2.046 123 L HA -0.248 4.092 4.340 0.000 0.000 0.208 123 L C 2.372 179.280 176.870 0.063 0.000 1.077 123 L CA 1.825 56.694 54.840 0.048 0.000 0.747 123 L CB -0.940 41.257 42.059 0.230 0.000 0.896 123 L HN 0.340 nan 8.230 nan 0.000 0.432 124 Y N 0.411 120.716 120.300 0.008 0.000 2.097 124 Y HA -0.330 4.220 4.550 0.000 0.000 0.282 124 Y C 2.914 178.841 175.900 0.044 0.000 1.152 124 Y CA 1.936 60.074 58.100 0.063 0.000 1.136 124 Y CB -0.286 38.186 38.460 0.020 0.000 0.975 124 Y HN 0.202 nan 8.280 nan 0.000 0.498 125 H N -0.449 118.718 119.070 0.162 0.000 2.387 125 H HA -0.208 4.349 4.556 0.000 0.000 0.299 125 H C 2.371 177.648 175.328 -0.085 0.000 1.090 125 H CA 1.725 57.801 56.048 0.045 0.000 1.332 125 H CB -0.710 29.073 29.762 0.035 0.000 1.386 125 H HN 0.494 nan 8.280 nan 0.000 0.516 126 M N 0.020 119.504 119.600 -0.194 0.000 2.067 126 M HA -0.220 4.260 4.480 0.000 0.000 0.260 126 M C 1.695 177.829 176.300 -0.277 0.000 1.069 126 M CA 1.782 56.875 55.300 -0.345 0.000 1.117 126 M CB -0.235 31.993 32.600 -0.620 0.000 1.334 126 M HN 0.141 nan 8.290 nan 0.000 0.407 127 Y N -1.051 119.207 120.300 -0.071 0.000 2.373 127 Y HA -0.200 4.350 4.550 0.000 0.000 0.293 127 Y C 2.061 177.913 175.900 -0.081 0.000 1.129 127 Y CA 1.189 59.247 58.100 -0.071 0.000 1.226 127 Y CB -0.361 38.052 38.460 -0.078 0.000 1.000 127 Y HN 0.275 nan 8.280 nan 0.000 0.549 128 F N 1.089 120.971 119.950 -0.113 0.000 2.171 128 F HA -0.236 4.292 4.527 0.000 0.000 0.300 128 F C 2.506 178.283 175.800 -0.038 0.000 1.090 128 F CA 1.882 59.811 58.000 -0.118 0.000 1.293 128 F CB -0.509 38.405 39.000 -0.144 0.000 1.013 128 F HN 0.037 nan 8.300 nan 0.000 0.486 129 T N -2.306 112.297 114.554 0.081 0.000 3.113 129 T HA -0.056 4.294 4.350 0.000 0.000 0.263 129 T C 1.635 176.306 174.700 -0.049 0.000 1.143 129 T CA 0.504 62.614 62.100 0.017 0.000 1.090 129 T CB -0.514 68.378 68.868 0.039 0.000 0.922 129 T HN 0.298 nan 8.240 nan 0.000 0.521 130 R N 0.984 121.451 120.500 -0.056 0.000 2.356 130 R HA 0.303 4.643 4.340 0.000 0.000 0.234 130 R C 0.108 176.364 176.300 -0.073 0.000 0.929 130 R CA -0.332 55.747 56.100 -0.035 0.000 1.084 130 R CB -0.032 30.286 30.300 0.030 0.000 1.105 130 R HN 0.332 nan 8.270 nan 0.000 0.515 131 R N 0.128 120.533 120.500 -0.159 0.000 3.267 131 R HA -0.117 4.223 4.340 0.000 0.000 0.254 131 R C -2.416 173.780 176.300 -0.173 0.000 0.993 131 R CA 0.052 56.032 56.100 -0.200 0.000 0.670 131 R CB -1.699 28.520 30.300 -0.134 0.000 1.125 131 R HN 0.292 nan 8.270 nan 0.000 0.434 132 P HA 0.048 nan 4.420 nan 0.000 0.274 132 P C 0.581 177.786 177.300 -0.160 0.000 1.256 132 P CA 0.302 63.327 63.100 -0.126 0.000 0.795 132 P CB 0.732 32.388 31.700 -0.072 0.000 1.038 133 A N 1.156 123.856 122.820 -0.201 0.000 1.933 133 A HA -0.001 4.319 4.320 0.000 0.000 0.218 133 A C 1.064 178.643 177.584 -0.010 0.000 1.175 133 A CA 1.907 53.817 52.037 -0.213 0.000 0.628 133 A CB -0.913 17.723 19.000 -0.607 0.000 0.814 133 A HN 0.763 nan 8.150 nan 0.000 0.444 134 S N -2.683 113.065 115.700 0.080 0.000 2.565 134 S HA 0.631 5.101 4.470 0.000 0.000 0.269 134 S C -1.359 173.358 174.600 0.195 0.000 1.153 134 S CA -0.671 57.659 58.200 0.218 0.000 0.835 134 S CB 1.368 64.804 63.200 0.394 0.000 1.122 134 S HN 0.959 nan 8.310 nan 0.000 0.462 135 L N 0.859 122.222 121.223 0.233 0.000 2.470 135 L HA 0.760 5.100 4.340 0.000 0.000 0.268 135 L C -1.158 175.923 176.870 0.352 0.000 0.964 135 L CA -0.090 54.888 54.840 0.231 0.000 0.839 135 L CB 1.568 43.707 42.059 0.135 0.000 1.276 135 L HN 0.965 nan 8.230 nan 0.000 0.403 136 K N 1.786 122.397 120.400 0.352 0.000 2.439 136 K HA 0.854 5.174 4.320 0.000 0.000 0.260 136 K C -1.209 175.613 176.600 0.370 0.000 1.032 136 K CA -0.792 55.722 56.287 0.380 0.000 0.882 136 K CB 2.488 35.230 32.500 0.403 0.000 1.420 136 K HN 0.668 nan 8.250 nan 0.000 0.455 137 T N -2.343 112.419 114.554 0.347 0.000 2.912 137 T HA 0.555 4.905 4.350 0.000 0.000 0.299 137 T C -1.290 173.620 174.700 0.350 0.000 1.052 137 T CA -0.801 61.504 62.100 0.341 0.000 0.996 137 T CB 1.572 70.693 68.868 0.422 0.000 1.070 137 T HN 0.301 nan 8.240 nan 0.000 0.465 138 V N 2.952 123.065 119.914 0.332 0.000 2.577 138 V HA 0.787 4.908 4.120 0.000 0.000 0.303 138 V C -1.342 174.979 176.094 0.378 0.000 1.042 138 V CA -0.499 62.026 62.300 0.376 0.000 0.872 138 V CB 1.562 33.585 31.823 0.334 0.000 0.998 138 V HN 1.024 nan 8.190 nan 0.000 0.423 139 V N 7.148 127.250 119.914 0.313 0.000 2.735 139 V HA 0.413 4.533 4.120 0.000 0.000 0.310 139 V C 0.696 176.796 176.094 0.010 0.000 1.061 139 V CA -0.354 62.072 62.300 0.211 0.000 0.913 139 V CB 1.566 33.477 31.823 0.147 0.000 1.005 139 V HN 0.930 nan 8.190 nan 0.000 0.428 140 L N 4.274 125.329 121.223 -0.279 0.000 2.007 140 L HA 0.214 4.554 4.340 0.000 0.000 0.205 140 L C 0.397 177.082 176.870 -0.308 0.000 1.073 140 L CA 2.052 56.515 54.840 -0.628 0.000 0.744 140 L CB 0.070 41.589 42.059 -0.900 0.000 0.898 140 L HN 0.522 nan 8.230 nan 0.000 0.435 141 L N 0.047 121.162 121.223 -0.180 0.000 2.365 141 L HA 0.417 4.757 4.340 0.000 0.000 0.273 141 L C -1.295 175.553 176.870 -0.037 0.000 1.000 141 L CA -0.738 54.041 54.840 -0.102 0.000 0.819 141 L CB 1.675 43.690 42.059 -0.075 0.000 1.284 141 L HN -0.026 nan 8.230 nan 0.000 0.418 142 D N 2.410 122.802 120.400 -0.014 0.000 2.593 142 D HA 0.219 4.860 4.640 0.000 0.000 0.251 142 D C -0.743 175.566 176.300 0.015 0.000 1.140 142 D CA -0.507 53.501 54.000 0.015 0.000 0.855 142 D CB 1.666 42.484 40.800 0.030 0.000 1.267 142 D HN 0.327 nan 8.370 nan 0.000 0.532 143 K N 3.864 124.273 120.400 0.015 0.000 2.229 143 K HA 0.252 4.573 4.320 0.000 0.000 0.247 143 K C 1.376 177.990 176.600 0.023 0.000 1.117 143 K CA -0.343 55.952 56.287 0.012 0.000 1.036 143 K CB 0.940 33.443 32.500 0.004 0.000 1.654 143 K HN 0.269 nan 8.250 nan 0.000 0.405 144 R N 1.051 121.564 120.500 0.023 0.000 2.154 144 R HA -0.225 4.115 4.340 0.000 0.000 0.248 144 R C 2.111 178.426 176.300 0.024 0.000 1.155 144 R CA 2.062 58.177 56.100 0.025 0.000 0.979 144 R CB -0.106 30.204 30.300 0.016 0.000 0.869 144 R HN 0.606 nan 8.270 nan 0.000 0.452 145 E N 0.365 120.576 120.200 0.018 0.000 2.502 145 E HA 0.043 4.393 4.350 0.000 0.000 0.194 145 E C 1.574 178.187 176.600 0.021 0.000 1.062 145 E CA 0.733 57.142 56.400 0.017 0.000 0.867 145 E CB -0.168 29.539 29.700 0.011 0.000 0.888 145 E HN 0.551 nan 8.360 nan 0.000 0.510 146 G N 0.472 109.287 108.800 0.025 0.000 3.042 146 G HA2 0.033 3.993 3.960 0.000 0.000 0.212 146 G HA3 0.033 3.993 3.960 0.000 0.000 0.212 146 G C 0.805 175.727 174.900 0.035 0.000 1.166 146 G CA -0.433 44.684 45.100 0.028 0.000 0.767 146 G HN 0.167 nan 8.290 nan 0.000 0.546 147 R N -0.044 120.481 120.500 0.042 0.000 2.537 147 R HA 0.253 4.593 4.340 0.000 0.000 0.281 147 R C 1.269 177.597 176.300 0.047 0.000 0.988 147 R CA 0.547 56.678 56.100 0.052 0.000 1.077 147 R CB 0.231 30.568 30.300 0.063 0.000 0.932 147 R HN 0.312 nan 8.270 nan 0.000 0.409 148 R N 1.116 121.646 120.500 0.051 0.000 2.404 148 R HA 0.243 4.583 4.340 0.000 0.000 0.237 148 R C 0.361 176.695 176.300 0.057 0.000 0.907 148 R CA 0.356 56.484 56.100 0.048 0.000 1.063 148 R CB 0.483 30.810 30.300 0.045 0.000 1.134 148 R HN 0.432 nan 8.270 nan 0.000 0.529 149 V N 0.850 120.807 119.914 0.072 0.000 2.891 149 V HA 0.566 4.687 4.120 0.000 0.000 0.304 149 V C -3.131 173.031 176.094 0.112 0.000 1.171 149 V CA -2.522 59.832 62.300 0.091 0.000 0.943 149 V CB 2.787 34.676 31.823 0.110 0.000 1.037 149 V HN 0.226 nan 8.190 nan 0.000 0.427 150 P HA 0.318 nan 4.420 nan 0.000 0.263 150 P C -1.536 175.852 177.300 0.148 0.000 1.195 150 P CA 0.549 63.700 63.100 0.085 0.000 0.762 150 P CB -0.102 31.622 31.700 0.040 0.000 0.799 151 F N 2.137 122.062 119.950 -0.042 0.000 2.604 151 F HA 0.439 4.966 4.527 0.000 0.000 0.316 151 F C -1.119 174.626 175.800 -0.091 0.000 1.136 151 F CA -0.233 57.716 58.000 -0.084 0.000 0.989 151 F CB 1.578 40.536 39.000 -0.071 0.000 1.258 151 F HN 0.043 nan 8.300 nan 0.000 0.451 152 S N 3.943 119.087 115.700 -0.927 0.000 2.519 152 S HA 0.844 5.314 4.470 0.000 0.000 0.309 152 S C -0.660 173.441 174.600 -0.832 0.000 1.100 152 S CA -0.525 57.314 58.200 -0.602 0.000 1.059 152 S CB 1.550 64.508 63.200 -0.405 0.000 1.008 152 S HN 0.860 nan 8.310 nan 0.000 0.478 153 A N 2.433 125.074 122.820 -0.297 0.000 2.327 153 A HA 0.437 4.757 4.320 0.000 0.000 0.283 153 A C 0.297 177.792 177.584 -0.149 0.000 1.127 153 A CA -0.505 51.489 52.037 -0.072 0.000 0.810 153 A CB 0.124 19.230 19.000 0.176 0.000 1.066 153 A HN 0.830 nan 8.150 nan 0.000 0.492 154 D N -0.450 119.857 120.400 -0.155 0.000 2.224 154 D HA 0.055 4.695 4.640 0.000 0.000 0.205 154 D C -0.677 175.244 176.300 -0.632 0.000 0.965 154 D CA 1.882 55.642 54.000 -0.400 0.000 0.852 154 D CB -0.059 40.486 40.800 -0.425 0.000 0.947 154 D HN 0.608 nan 8.370 nan 0.000 0.494 155 Y N -0.981 119.355 120.300 0.060 0.000 2.504 155 Y HA 0.547 5.098 4.550 0.000 0.000 0.344 155 Y C -0.688 175.254 175.900 0.069 0.000 1.023 155 Y CA -1.213 56.923 58.100 0.061 0.000 1.020 155 Y CB 1.975 40.489 38.460 0.090 0.000 1.282 155 Y HN -0.405 nan 8.280 nan 0.000 0.454 156 V N 2.797 122.816 119.914 0.174 0.000 2.808 156 V HA 0.232 4.352 4.120 0.000 0.000 0.308 156 V C 0.074 176.184 176.094 0.026 0.000 1.099 156 V CA -0.743 61.608 62.300 0.084 0.000 0.920 156 V CB 1.892 33.736 31.823 0.036 0.000 1.014 156 V HN 0.772 nan 8.190 nan 0.000 0.425 157 V N 2.401 122.277 119.914 -0.063 0.000 2.446 157 V HA 0.341 4.462 4.120 0.000 0.000 0.244 157 V C 0.792 176.761 176.094 -0.208 0.000 1.039 157 V CA 1.752 63.962 62.300 -0.150 0.000 1.045 157 V CB 0.312 31.968 31.823 -0.278 0.000 0.681 157 V HN 0.997 nan 8.190 nan 0.000 0.459 158 A N -0.285 122.410 122.820 -0.208 0.000 2.566 158 A HA 0.605 4.925 4.320 0.000 0.000 0.297 158 A C -1.156 176.395 177.584 -0.055 0.000 1.059 158 A CA -0.675 51.261 52.037 -0.170 0.000 0.691 158 A CB 1.052 19.812 19.000 -0.400 0.000 1.282 158 A HN 0.160 nan 8.150 nan 0.000 0.401 159 N N 1.029 119.733 118.700 0.007 0.000 2.499 159 N HA 0.692 5.432 4.740 0.000 0.000 0.281 159 N C -0.444 175.105 175.510 0.064 0.000 1.098 159 N CA 0.044 53.110 53.050 0.027 0.000 0.979 159 N CB 1.311 39.811 38.487 0.022 0.000 1.121 159 N HN 0.775 nan 8.380 nan 0.000 0.466 160 I N -1.480 119.119 120.570 0.048 0.000 2.969 160 I HA 0.683 4.853 4.170 0.000 0.000 0.307 160 I C -2.600 173.526 176.117 0.016 0.000 1.149 160 I CA -2.097 59.234 61.300 0.051 0.000 1.008 160 I CB 2.486 40.525 38.000 0.065 0.000 1.232 160 I HN 0.253 nan 8.210 nan 0.000 0.435 161 P HA 0.065 nan 4.420 nan 0.000 0.289 161 P C -0.900 176.391 177.300 -0.014 0.000 1.299 161 P CA -0.406 62.689 63.100 -0.008 0.000 0.766 161 P CB 0.492 32.182 31.700 -0.017 0.000 1.226 162 N N -0.087 118.605 118.700 -0.014 0.000 2.508 162 N HA 0.317 5.057 4.740 0.000 0.000 0.253 162 N C -1.174 174.321 175.510 -0.025 0.000 1.145 162 N CA -0.069 52.971 53.050 -0.016 0.000 0.973 162 N CB -0.372 38.110 38.487 -0.009 0.000 1.305 162 N HN 0.397 nan 8.380 nan 0.000 0.506 163 A N 3.187 125.987 122.820 -0.033 0.000 2.549 163 A HA 0.423 4.744 4.320 0.000 0.000 0.297 163 A C -1.346 176.219 177.584 -0.032 0.000 1.061 163 A CA -0.685 51.333 52.037 -0.032 0.000 0.690 163 A CB 0.876 19.853 19.000 -0.038 0.000 1.287 163 A HN 0.523 nan 8.150 nan 0.000 0.402 164 F N 2.624 122.474 119.950 -0.167 0.000 2.444 164 F HA 0.451 4.978 4.527 0.000 0.000 0.360 164 F C 0.544 176.311 175.800 -0.054 0.000 1.106 164 F CA 0.213 58.123 58.000 -0.149 0.000 1.170 164 F CB 0.965 39.775 39.000 -0.316 0.000 1.113 164 F HN 0.552 nan 8.300 nan 0.000 0.521 165 V N 6.341 126.047 119.914 -0.346 0.000 2.630 165 V HA 0.759 4.879 4.120 0.000 0.000 0.305 165 V C -0.305 175.693 176.094 -0.161 0.000 1.046 165 V CA -0.843 61.355 62.300 -0.170 0.000 0.934 165 V CB 1.497 33.249 31.823 -0.118 0.000 1.003 165 V HN 0.701 nan 8.190 nan 0.000 0.451 166 I N 0.106 120.671 120.570 -0.010 0.000 3.074 166 I HA 1.063 5.233 4.170 0.000 0.000 0.310 166 I C 0.170 176.339 176.117 0.088 0.000 1.153 166 I CA -0.637 60.714 61.300 0.085 0.000 0.993 166 I CB 1.994 40.087 38.000 0.154 0.000 1.237 166 I HN 1.447 nan 8.210 nan 0.000 0.443 167 G N 1.300 110.196 108.800 0.161 0.000 2.619 167 G HA2 -0.033 3.927 3.960 0.000 0.000 0.686 167 G HA3 -0.033 3.927 3.960 0.000 0.000 0.686 167 G C -0.607 174.423 174.900 0.217 0.000 1.256 167 G CA -0.042 45.169 45.100 0.185 0.000 0.826 167 G HN 1.902 nan 8.290 nan 0.000 0.619 168 Y N -0.316 120.022 120.300 0.063 0.000 3.305 168 Y HA -0.071 4.479 4.550 0.000 0.000 0.212 168 Y C 2.029 177.915 175.900 -0.023 0.000 1.248 168 Y CA 3.345 61.445 58.100 0.000 0.000 1.359 168 Y CB -1.026 37.428 38.460 -0.011 0.000 1.407 168 Y HN 2.817 nan 8.280 nan 0.000 0.572 169 G N -0.945 107.815 108.800 -0.068 0.000 2.279 169 G HA2 -0.292 3.668 3.960 0.000 0.000 0.223 169 G HA3 -0.292 3.668 3.960 0.000 0.000 0.223 169 G C 0.122 175.124 174.900 0.171 0.000 1.015 169 G CA -0.140 44.983 45.100 0.040 0.000 0.621 169 G HN 0.529 nan 8.290 nan 0.000 0.506 170 L N 2.789 124.094 121.223 0.137 0.000 2.349 170 L HA 0.551 4.891 4.340 0.000 0.000 0.275 170 L C 0.256 177.237 176.870 0.184 0.000 1.115 170 L CA -0.287 54.626 54.840 0.123 0.000 0.820 170 L CB 0.884 42.972 42.059 0.049 0.000 1.135 170 L HN 0.503 nan 8.230 nan 0.000 0.445 171 D N 1.525 122.051 120.400 0.210 0.000 2.493 171 D HA 0.241 4.881 4.640 0.000 0.000 0.239 171 D C -1.446 175.146 176.300 0.488 0.000 1.049 171 D CA -0.513 53.660 54.000 0.289 0.000 1.008 171 D CB 2.228 43.126 40.800 0.164 0.000 1.398 171 D HN 0.321 nan 8.370 nan 0.000 0.513 172 Y N 0.408 120.956 120.300 0.413 0.000 2.327 172 Y HA 0.315 4.865 4.550 0.000 0.000 0.325 172 Y C -0.532 175.459 175.900 0.150 0.000 0.999 172 Y CA -0.936 57.408 58.100 0.407 0.000 1.195 172 Y CB 0.715 39.438 38.460 0.439 0.000 1.132 172 Y HN 0.605 nan 8.280 nan 0.000 0.455 173 D N 4.511 124.444 120.400 -0.778 0.000 2.699 173 D HA -0.236 4.404 4.640 0.000 0.000 0.239 173 D C 0.167 176.285 176.300 -0.304 0.000 1.136 173 D CA 1.932 55.557 54.000 -0.624 0.000 0.668 173 D CB -1.064 39.187 40.800 -0.915 0.000 1.060 173 D HN 0.832 nan 8.370 nan 0.000 0.429 174 D N -1.279 119.019 120.400 -0.171 0.000 2.983 174 D HA -0.186 4.454 4.640 0.000 0.000 0.225 174 D C -0.595 175.629 176.300 -0.127 0.000 1.174 174 D CA 1.736 55.672 54.000 -0.108 0.000 0.831 174 D CB -0.912 39.820 40.800 -0.113 0.000 1.104 174 D HN 0.493 nan 8.370 nan 0.000 0.421 175 T N -1.220 113.237 114.554 -0.162 0.000 2.885 175 T HA 0.498 4.848 4.350 0.000 0.000 0.285 175 T C 0.555 175.139 174.700 -0.193 0.000 1.019 175 T CA -0.242 61.654 62.100 -0.339 0.000 1.010 175 T CB 1.385 69.880 68.868 -0.621 0.000 1.022 175 T HN 0.170 nan 8.240 nan 0.000 0.466 176 Y N -0.931 119.365 120.300 -0.008 0.000 4.936 176 Y HA -0.291 4.259 4.550 0.000 0.000 0.266 176 Y C 1.874 177.829 175.900 0.090 0.000 0.909 176 Y CA 0.108 58.214 58.100 0.008 0.000 1.828 176 Y CB -1.724 36.716 38.460 -0.033 0.000 1.283 176 Y HN 0.559 nan 8.280 nan 0.000 0.511 177 R N 1.378 122.008 120.500 0.216 0.000 2.127 177 R HA -0.161 4.179 4.340 0.000 0.000 0.238 177 R C 1.911 178.356 176.300 0.241 0.000 1.134 177 R CA 1.573 57.820 56.100 0.245 0.000 0.975 177 R CB -0.288 30.185 30.300 0.289 0.000 0.865 177 R HN 0.617 nan 8.270 nan 0.000 0.447 178 E N 1.646 121.981 120.200 0.226 0.000 2.482 178 E HA -0.072 4.278 4.350 0.000 0.000 0.196 178 E C 0.345 177.069 176.600 0.207 0.000 1.047 178 E CA 0.263 56.788 56.400 0.208 0.000 0.869 178 E CB -0.164 29.642 29.700 0.177 0.000 0.836 178 E HN 0.311 nan 8.360 nan 0.000 0.520 179 L N 1.509 122.884 121.223 0.254 0.000 2.485 179 L HA 0.121 4.461 4.340 0.000 0.000 0.275 179 L C 1.843 178.876 176.870 0.272 0.000 1.207 179 L CA -0.126 54.898 54.840 0.306 0.000 0.855 179 L CB 0.417 42.673 42.059 0.329 0.000 1.114 179 L HN -0.064 nan 8.230 nan 0.000 0.485 180 R N 0.611 121.280 120.500 0.282 0.000 2.193 180 R HA 0.013 4.353 4.340 0.000 0.000 0.213 180 R C -0.136 176.327 176.300 0.271 0.000 1.055 180 R CA 0.522 56.780 56.100 0.264 0.000 0.995 180 R CB 0.030 30.452 30.300 0.204 0.000 0.893 180 R HN 0.693 nan 8.270 nan 0.000 0.459 181 D N -0.098 120.455 120.400 0.257 0.000 2.449 181 D HA 0.330 4.970 4.640 0.000 0.000 0.250 181 D C -0.260 176.112 176.300 0.120 0.000 1.050 181 D CA -0.539 53.562 54.000 0.168 0.000 1.024 181 D CB 1.795 42.702 40.800 0.179 0.000 1.218 181 D HN -0.126 nan 8.370 nan 0.000 0.566 182 I N 1.106 121.722 120.570 0.077 0.000 2.362 182 I HA 0.246 4.417 4.170 0.000 0.000 0.289 182 I C 0.036 176.128 176.117 -0.043 0.000 0.994 182 I CA -0.740 60.598 61.300 0.062 0.000 1.158 182 I CB 1.670 39.759 38.000 0.149 0.000 1.315 182 I HN 0.124 nan 8.210 nan 0.000 0.451 183 V N 4.424 124.276 119.914 -0.102 0.000 3.074 183 V HA 0.625 4.745 4.120 0.000 0.000 0.314 183 V C -0.602 175.428 176.094 -0.107 0.000 1.117 183 V CA -0.746 61.450 62.300 -0.173 0.000 1.014 183 V CB 2.121 33.726 31.823 -0.363 0.000 1.057 183 V HN 0.310 nan 8.190 nan 0.000 0.438 184 V N 3.289 123.139 119.914 -0.106 0.000 2.383 184 V HA 0.371 4.491 4.120 0.000 0.000 0.275 184 V C 0.137 176.221 176.094 -0.015 0.000 1.036 184 V CA -0.328 61.940 62.300 -0.053 0.000 0.889 184 V CB 1.001 32.786 31.823 -0.064 0.000 0.985 184 V HN 0.854 nan 8.190 nan 0.000 0.459 185 L N 5.936 127.196 121.223 0.062 0.000 2.416 185 L HA 0.509 4.849 4.340 0.000 0.000 0.272 185 L C 1.008 177.915 176.870 0.063 0.000 1.161 185 L CA 0.445 55.342 54.840 0.096 0.000 0.845 185 L CB 0.601 42.779 42.059 0.199 0.000 1.119 185 L HN 0.825 nan 8.230 nan 0.000 0.464 186 R N 5.430 125.964 120.500 0.056 0.000 2.486 186 R HA 0.118 4.458 4.340 0.000 0.000 0.303 186 R C -1.975 174.348 176.300 0.038 0.000 0.958 186 R CA -0.011 56.110 56.100 0.034 0.000 1.077 186 R CB -1.619 28.706 30.300 0.042 0.000 0.921 186 R HN 0.768 nan 8.270 nan 0.000 0.406 187 P HA -0.207 nan 4.420 nan 0.000 0.216 187 P C 1.749 179.073 177.300 0.041 0.000 1.150 187 P CA 2.117 65.231 63.100 0.024 0.000 0.843 187 P CB 0.280 31.982 31.700 0.003 0.000 0.787 188 E N -0.354 119.861 120.200 0.025 0.000 2.058 188 E HA -0.195 4.156 4.350 0.000 0.000 0.194 188 E C 2.094 178.698 176.600 0.006 0.000 0.997 188 E CA 2.041 58.452 56.400 0.018 0.000 0.801 188 E CB -1.836 27.874 29.700 0.016 0.000 0.746 188 E HN 0.050 nan 8.360 nan 0.000 0.450 189 V N -0.358 119.563 119.914 0.012 0.000 2.287 189 V HA -0.245 3.875 4.120 0.000 0.000 0.248 189 V C 2.414 178.429 176.094 -0.132 0.000 1.053 189 V CA 2.027 64.320 62.300 -0.011 0.000 1.027 189 V CB -0.725 31.126 31.823 0.046 0.000 0.646 189 V HN 0.716 nan 8.190 nan 0.000 0.447 190 Y N 1.286 121.412 120.300 -0.290 0.000 2.114 190 Y HA -0.239 4.311 4.550 0.000 0.000 0.284 190 Y C 2.438 178.133 175.900 -0.341 0.000 1.143 190 Y CA 1.841 59.618 58.100 -0.538 0.000 1.135 190 Y CB -0.567 37.594 38.460 -0.499 0.000 0.980 190 Y HN 0.145 nan 8.280 nan 0.000 0.499 191 A N 0.390 123.195 122.820 -0.025 0.000 1.865 191 A HA -0.244 4.076 4.320 0.000 0.000 0.217 191 A C 2.172 179.697 177.584 -0.099 0.000 1.191 191 A CA 2.825 54.848 52.037 -0.024 0.000 0.623 191 A CB -1.630 17.390 19.000 0.033 0.000 0.826 191 A HN 0.606 nan 8.150 nan 0.000 0.444 192 E N 0.052 120.203 120.200 -0.082 0.000 2.031 192 E HA -0.233 4.117 4.350 0.000 0.000 0.193 192 E C 2.145 178.697 176.600 -0.080 0.000 0.994 192 E CA 1.545 57.909 56.400 -0.060 0.000 0.800 192 E CB -0.661 29.021 29.700 -0.029 0.000 0.752 192 E HN 0.737 nan 8.360 nan 0.000 0.447 193 R N -0.254 120.177 120.500 -0.115 0.000 2.120 193 R HA -0.020 4.320 4.340 0.000 0.000 0.234 193 R C 2.880 179.140 176.300 -0.066 0.000 1.123 193 R CA 1.610 57.679 56.100 -0.051 0.000 0.975 193 R CB -0.329 30.004 30.300 0.055 0.000 0.866 193 R HN 0.621 nan 8.270 nan 0.000 0.446 194 E N 1.138 121.194 120.200 -0.241 0.000 2.051 194 E HA -0.105 4.245 4.350 0.000 0.000 0.192 194 E C 1.963 178.499 176.600 -0.107 0.000 0.991 194 E CA 1.292 57.551 56.400 -0.235 0.000 0.799 194 E CB -0.620 28.795 29.700 -0.474 0.000 0.748 194 E HN 0.492 nan 8.360 nan 0.000 0.449 195 A N 0.720 123.487 122.820 -0.089 0.000 1.969 195 A HA 0.449 4.769 4.320 0.000 0.000 0.218 195 A C 2.133 179.696 177.584 -0.034 0.000 1.169 195 A CA 1.287 53.297 52.037 -0.045 0.000 0.635 195 A CB -0.731 18.250 19.000 -0.033 0.000 0.810 195 A HN 0.983 nan 8.150 nan 0.000 0.445 196 A N 0.000 122.799 122.820 -0.036 0.000 2.254 196 A HA 0.000 4.320 4.320 0.000 0.000 0.244 196 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 196 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 196 A HN 0.000 nan 8.150 nan 0.000 0.486