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 1i13_1_A DATA FIRST_RESID 5 DATA SEQUENCE YEFAEKILFT EEEIRTRIKE VAKRIADDYK GKGLRPYVNP LVLISVLKGS DATA SEQUENCE FMFTADLCRA LCDFNVPVRM EFICVSSYGE GLTSSGQVRM LLDTRHSIEG DATA SEQUENCE HHVLIVEDIV ATALTLNYLY HMYFTRRPAS LKTVVLLDKR EGRRVPFSAD DATA SEQUENCE YVVANIPNAF VIGYGLDYDD TYRELRDIVV LRPEVYA 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 0.000 175.462 175.900 -0.729 0.000 1.272 5 Y CA 0.000 57.679 58.100 -0.702 0.000 1.940 5 Y CB 0.000 38.089 38.460 -0.618 0.000 1.050 6 E N 0.989 121.000 120.200 -0.316 0.000 2.204 6 E HA -0.165 4.185 4.350 0.000 0.000 0.194 6 E C 1.134 177.663 176.600 -0.118 0.000 0.989 6 E CA 1.804 58.126 56.400 -0.130 0.000 0.824 6 E CB -0.655 29.063 29.700 0.030 0.000 0.756 6 E HN 0.649 nan 8.360 nan 0.000 0.477 7 F N -0.647 119.346 119.950 0.070 0.000 2.780 7 F HA 0.631 5.158 4.527 0.000 0.000 0.299 7 F C 1.172 176.926 175.800 -0.077 0.000 1.146 7 F CA -0.420 57.584 58.000 0.008 0.000 1.428 7 F CB -0.183 38.816 39.000 -0.002 0.000 1.115 7 F HN 0.207 nan 8.300 nan 0.000 0.583 8 A N 1.451 123.998 122.820 -0.455 0.000 2.312 8 A HA 0.477 4.797 4.320 0.000 0.000 0.326 8 A C 0.990 178.470 177.584 -0.173 0.000 1.172 8 A CA -0.293 51.573 52.037 -0.284 0.000 0.821 8 A CB 0.620 19.335 19.000 -0.474 0.000 1.166 8 A HN 0.535 nan 8.150 nan 0.000 0.493 9 E N 1.175 121.310 120.200 -0.110 0.000 2.452 9 E HA 0.222 4.572 4.350 0.000 0.000 0.197 9 E C 0.315 176.861 176.600 -0.090 0.000 1.022 9 E CA 0.242 56.593 56.400 -0.082 0.000 0.890 9 E CB 0.305 29.973 29.700 -0.053 0.000 0.918 9 E HN 0.479 nan 8.360 nan 0.000 0.496 10 K N 0.569 120.899 120.400 -0.115 0.000 2.610 10 K HA 0.254 4.574 4.320 0.000 0.000 0.278 10 K C -1.665 174.844 176.600 -0.153 0.000 0.964 10 K CA -0.787 55.430 56.287 -0.117 0.000 0.859 10 K CB 1.562 33.998 32.500 -0.106 0.000 1.434 10 K HN -0.041 nan 8.250 nan 0.000 0.410 11 I N 5.565 126.049 120.570 -0.143 0.000 2.331 11 I HA 0.158 4.329 4.170 0.000 0.000 0.292 11 I C 1.183 177.165 176.117 -0.224 0.000 0.998 11 I CA -0.278 60.927 61.300 -0.159 0.000 1.267 11 I CB 1.027 38.975 38.000 -0.086 0.000 1.386 11 I HN 0.734 nan 8.210 nan 0.000 0.476 12 L N 5.470 126.520 121.223 -0.287 0.000 2.185 12 L HA 0.234 4.575 4.340 0.000 0.000 0.198 12 L C -0.144 176.199 176.870 -0.879 0.000 1.079 12 L CA 1.065 55.560 54.840 -0.576 0.000 0.780 12 L CB 0.158 41.917 42.059 -0.499 0.000 0.955 12 L HN 0.339 nan 8.230 nan 0.000 0.462 13 F N -0.742 119.161 119.950 -0.079 0.000 2.591 13 F HA 0.290 4.817 4.527 0.000 0.000 0.309 13 F C 0.401 176.163 175.800 -0.064 0.000 1.098 13 F CA -1.066 56.886 58.000 -0.079 0.000 0.937 13 F CB 1.704 40.632 39.000 -0.119 0.000 1.250 13 F HN -0.165 nan 8.300 nan 0.000 0.447 14 T N -2.431 112.206 114.554 0.139 0.000 2.874 14 T HA 0.208 4.558 4.350 0.000 0.000 0.281 14 T C 0.999 175.741 174.700 0.070 0.000 0.994 14 T CA -0.487 61.670 62.100 0.096 0.000 1.015 14 T CB 1.602 70.516 68.868 0.078 0.000 1.028 14 T HN 0.860 nan 8.240 nan 0.000 0.523 15 E N 0.580 120.822 120.200 0.071 0.000 2.130 15 E HA -0.248 4.103 4.350 0.000 0.000 0.196 15 E C 1.794 178.403 176.600 0.016 0.000 0.998 15 E CA 1.645 58.072 56.400 0.045 0.000 0.806 15 E CB -0.022 29.735 29.700 0.094 0.000 0.738 15 E HN 0.764 nan 8.360 nan 0.000 0.459 16 E N 0.789 121.009 120.200 0.033 0.000 2.150 16 E HA -0.193 4.157 4.350 0.000 0.000 0.193 16 E C 1.808 178.413 176.600 0.009 0.000 0.985 16 E CA 1.060 57.474 56.400 0.023 0.000 0.814 16 E CB -0.418 29.300 29.700 0.030 0.000 0.752 16 E HN 0.499 nan 8.360 nan 0.000 0.466 17 E N 0.874 121.088 120.200 0.023 0.000 2.072 17 E HA -0.072 4.278 4.350 0.000 0.000 0.191 17 E C 2.338 178.892 176.600 -0.077 0.000 0.985 17 E CA 0.871 57.284 56.400 0.022 0.000 0.801 17 E CB -0.195 29.585 29.700 0.134 0.000 0.750 17 E HN 0.243 nan 8.360 nan 0.000 0.452 18 I N 0.854 121.341 120.570 -0.138 0.000 2.179 18 I HA -0.288 3.882 4.170 0.000 0.000 0.242 18 I C 2.760 178.766 176.117 -0.186 0.000 1.088 18 I CA 1.058 62.180 61.300 -0.297 0.000 1.357 18 I CB -0.290 37.415 38.000 -0.491 0.000 1.051 18 I HN 0.040 nan 8.210 nan 0.000 0.409 19 R N 0.587 121.029 120.500 -0.096 0.000 2.096 19 R HA -0.202 4.138 4.340 0.000 0.000 0.240 19 R C 2.298 178.593 176.300 -0.008 0.000 1.139 19 R CA 2.395 58.483 56.100 -0.020 0.000 0.952 19 R CB -0.410 29.895 30.300 0.008 0.000 0.854 19 R HN 0.274 nan 8.270 nan 0.000 0.436 20 T N 0.460 115.003 114.554 -0.017 0.000 2.674 20 T HA -0.114 4.236 4.350 0.000 0.000 0.265 20 T C 1.836 176.531 174.700 -0.008 0.000 1.039 20 T CA 1.604 63.703 62.100 -0.002 0.000 1.150 20 T CB -0.175 68.692 68.868 -0.001 0.000 0.864 20 T HN 0.376 nan 8.240 nan 0.000 0.427 21 R N 0.330 120.796 120.500 -0.057 0.000 2.105 21 R HA 0.015 4.356 4.340 0.000 0.000 0.239 21 R C 2.467 178.756 176.300 -0.018 0.000 1.135 21 R CA 1.202 57.259 56.100 -0.071 0.000 0.967 21 R CB -0.511 29.679 30.300 -0.183 0.000 0.861 21 R HN 0.411 nan 8.270 nan 0.000 0.442 22 I N 1.172 121.744 120.570 0.005 0.000 2.226 22 I HA -0.290 3.880 4.170 0.000 0.000 0.245 22 I C 3.011 179.193 176.117 0.109 0.000 1.100 22 I CA 1.828 63.192 61.300 0.106 0.000 1.374 22 I CB -0.535 37.566 38.000 0.168 0.000 1.057 22 I HN 0.274 nan 8.210 nan 0.000 0.413 23 K N 0.886 121.345 120.400 0.098 0.000 2.097 23 K HA -0.201 4.119 4.320 0.000 0.000 0.206 23 K C 1.794 178.504 176.600 0.183 0.000 1.049 23 K CA 1.760 58.149 56.287 0.170 0.000 0.933 23 K CB -0.992 31.590 32.500 0.137 0.000 0.717 23 K HN 0.508 nan 8.250 nan 0.000 0.442 24 E N 0.198 120.450 120.200 0.087 0.000 2.077 24 E HA -0.104 4.246 4.350 0.000 0.000 0.193 24 E C 2.133 178.736 176.600 0.004 0.000 0.989 24 E CA 1.228 57.648 56.400 0.034 0.000 0.800 24 E CB -0.218 29.493 29.700 0.018 0.000 0.746 24 E HN 0.293 nan 8.360 nan 0.000 0.452 25 V N 1.439 121.371 119.914 0.030 0.000 2.358 25 V HA -0.254 3.866 4.120 0.000 0.000 0.246 25 V C 2.338 178.396 176.094 -0.060 0.000 1.047 25 V CA 1.794 64.105 62.300 0.017 0.000 1.035 25 V CB -0.729 31.139 31.823 0.075 0.000 0.658 25 V HN 0.317 nan 8.190 nan 0.000 0.452 26 A N 0.346 123.172 122.820 0.010 0.000 1.933 26 A HA -0.201 4.119 4.320 0.000 0.000 0.218 26 A C 2.475 179.984 177.584 -0.126 0.000 1.175 26 A CA 2.510 54.565 52.037 0.031 0.000 0.628 26 A CB -0.688 18.449 19.000 0.228 0.000 0.814 26 A HN 0.537 nan 8.150 nan 0.000 0.444 27 K N 0.260 120.443 120.400 -0.361 0.000 2.057 27 K HA -0.131 4.189 4.320 0.000 0.000 0.207 27 K C 2.142 178.473 176.600 -0.449 0.000 1.049 27 K CA 1.571 57.281 56.287 -0.962 0.000 0.931 27 K CB -0.655 31.379 32.500 -0.775 0.000 0.714 27 K HN 0.682 nan 8.250 nan 0.000 0.440 28 R N -0.352 120.013 120.500 -0.226 0.000 2.066 28 R HA 0.089 4.429 4.340 0.000 0.000 0.232 28 R C 2.506 178.761 176.300 -0.076 0.000 1.131 28 R CA 1.511 57.554 56.100 -0.095 0.000 0.955 28 R CB -0.621 29.694 30.300 0.026 0.000 0.851 28 R HN 0.443 nan 8.270 nan 0.000 0.432 29 I N 1.101 121.546 120.570 -0.209 0.000 2.163 29 I HA -0.307 3.864 4.170 0.000 0.000 0.243 29 I C 2.710 178.861 176.117 0.057 0.000 1.085 29 I CA 1.450 62.632 61.300 -0.197 0.000 1.347 29 I CB -0.483 37.287 38.000 -0.384 0.000 1.044 29 I HN 0.198 nan 8.210 nan 0.000 0.408 30 A N 0.499 123.284 122.820 -0.059 0.000 1.908 30 A HA -0.254 4.066 4.320 0.000 0.000 0.218 30 A C 1.984 179.565 177.584 -0.005 0.000 1.181 30 A CA 2.207 54.230 52.037 -0.023 0.000 0.627 30 A CB -0.625 18.317 19.000 -0.097 0.000 0.818 30 A HN 0.376 nan 8.150 nan 0.000 0.445 31 D N 0.227 120.587 120.400 -0.067 0.000 2.117 31 D HA -0.111 4.529 4.640 0.000 0.000 0.198 31 D C 1.152 177.442 176.300 -0.017 0.000 0.982 31 D CA 1.414 55.385 54.000 -0.049 0.000 0.828 31 D CB -0.505 40.252 40.800 -0.073 0.000 0.967 31 D HN 0.381 nan 8.370 nan 0.000 0.464 32 D N -0.649 119.754 120.400 0.005 0.000 2.310 32 D HA -0.120 4.521 4.640 0.000 0.000 0.212 32 D C 1.197 177.365 176.300 -0.220 0.000 0.965 32 D CA 0.666 54.626 54.000 -0.065 0.000 0.879 32 D CB -0.180 40.628 40.800 0.013 0.000 0.921 32 D HN 0.387 nan 8.370 nan 0.000 0.510 33 Y N -0.230 120.043 120.300 -0.046 0.000 2.467 33 Y HA 0.144 4.694 4.550 0.000 0.000 0.250 33 Y C 2.343 178.192 175.900 -0.085 0.000 1.155 33 Y CA 0.207 58.256 58.100 -0.085 0.000 1.249 33 Y CB 0.054 38.457 38.460 -0.095 0.000 1.146 33 Y HN -0.112 nan 8.280 nan 0.000 0.524 34 K N 0.754 121.183 120.400 0.047 0.000 2.286 34 K HA -0.069 4.251 4.320 0.000 0.000 0.203 34 K C 1.851 178.450 176.600 -0.000 0.000 1.045 34 K CA 1.548 57.846 56.287 0.019 0.000 0.935 34 K CB -1.271 31.229 32.500 -0.000 0.000 0.737 34 K HN 0.443 nan 8.250 nan 0.000 0.460 35 G N -0.330 108.454 108.800 -0.026 0.000 3.605 35 G HA2 0.156 4.116 3.960 0.000 0.000 0.277 35 G HA3 0.156 4.116 3.960 0.000 0.000 0.277 35 G C 0.987 175.860 174.900 -0.045 0.000 1.093 35 G CA -0.189 44.892 45.100 -0.032 0.000 0.821 35 G HN 0.315 nan 8.290 nan 0.000 0.532 36 K N 0.429 120.795 120.400 -0.057 0.000 2.374 36 K HA 0.161 4.482 4.320 0.000 0.000 0.196 36 K C 1.544 178.134 176.600 -0.017 0.000 1.023 36 K CA 0.348 56.561 56.287 -0.122 0.000 1.103 36 K CB 0.804 33.126 32.500 -0.297 0.000 0.848 36 K HN 0.318 nan 8.250 nan 0.000 0.528 37 G N 2.576 111.384 108.800 0.014 0.000 2.283 37 G HA2 -0.269 3.692 3.960 0.000 0.000 0.280 37 G HA3 -0.269 3.692 3.960 0.000 0.000 0.280 37 G C 0.094 175.028 174.900 0.056 0.000 1.029 37 G CA 0.085 45.208 45.100 0.039 0.000 0.840 37 G HN 0.243 nan 8.290 nan 0.000 0.505 38 L N -0.493 120.758 121.223 0.047 0.000 2.499 38 L HA 0.533 4.873 4.340 0.000 0.000 0.273 38 L C 1.012 177.901 176.870 0.032 0.000 1.195 38 L CA 0.803 55.673 54.840 0.051 0.000 0.882 38 L CB 0.124 42.189 42.059 0.011 0.000 1.133 38 L HN 0.634 nan 8.230 nan 0.000 0.483 39 R N 4.942 125.465 120.500 0.038 0.000 2.668 39 R HA 0.668 5.008 4.340 0.000 0.000 0.272 39 R C -2.954 173.345 176.300 -0.001 0.000 1.019 39 R CA -1.544 54.571 56.100 0.025 0.000 0.894 39 R CB 0.808 31.140 30.300 0.054 0.000 1.228 39 R HN 0.467 nan 8.270 nan 0.000 0.460 40 P HA 0.185 nan 4.420 nan 0.000 0.270 40 P C -0.323 176.932 177.300 -0.076 0.000 1.223 40 P CA 0.808 63.781 63.100 -0.211 0.000 0.785 40 P CB 0.458 31.918 31.700 -0.399 0.000 0.923 41 Y N -1.786 118.497 120.300 -0.028 0.000 2.729 41 Y HA -0.396 4.154 4.550 0.000 0.000 0.483 41 Y C 1.992 177.897 175.900 0.010 0.000 1.111 41 Y CA 1.975 60.064 58.100 -0.018 0.000 2.927 41 Y CB -2.390 36.070 38.460 0.001 0.000 0.984 41 Y HN 0.230 nan 8.280 nan 0.000 0.571 42 V N -2.499 117.543 119.914 0.213 0.000 2.500 42 V HA 0.165 4.285 4.120 0.000 0.000 0.243 42 V C 0.882 177.098 176.094 0.204 0.000 1.039 42 V CA 2.118 64.522 62.300 0.173 0.000 1.053 42 V CB 0.086 31.982 31.823 0.122 0.000 0.695 42 V HN 0.528 nan 8.190 nan 0.000 0.463 43 N N 1.345 120.138 118.700 0.155 0.000 2.672 43 N HA 0.393 5.133 4.740 0.000 0.000 0.295 43 N C -2.892 172.699 175.510 0.136 0.000 1.924 43 N CA -1.726 51.437 53.050 0.188 0.000 0.851 43 N CB 1.237 39.808 38.487 0.140 0.000 1.281 43 N HN 0.413 nan 8.380 nan 0.000 0.494 44 P HA 0.187 nan 4.420 nan 0.000 0.278 44 P C -0.587 176.681 177.300 -0.054 0.000 1.258 44 P CA -0.749 62.317 63.100 -0.057 0.000 0.811 44 P CB 1.453 33.054 31.700 -0.165 0.000 1.063 45 L N 2.415 123.559 121.223 -0.132 0.000 2.315 45 L HA 0.167 4.507 4.340 0.000 0.000 0.283 45 L C -0.579 176.166 176.870 -0.207 0.000 1.089 45 L CA -0.269 54.456 54.840 -0.193 0.000 0.833 45 L CB -0.033 41.805 42.059 -0.369 0.000 1.170 45 L HN 0.027 nan 8.230 nan 0.000 0.442 46 V N 7.213 127.016 119.914 -0.185 0.000 2.408 46 V HA 0.205 4.325 4.120 0.000 0.000 0.267 46 V C 0.442 176.399 176.094 -0.228 0.000 1.047 46 V CA -0.419 61.741 62.300 -0.232 0.000 0.937 46 V CB 0.642 32.316 31.823 -0.249 0.000 0.999 46 V HN 0.561 nan 8.190 nan 0.000 0.472 47 L N 6.568 127.637 121.223 -0.256 0.000 2.257 47 L HA 0.500 4.840 4.340 0.000 0.000 0.290 47 L C -0.154 176.535 176.870 -0.303 0.000 1.044 47 L CA -0.218 54.467 54.840 -0.258 0.000 0.810 47 L CB 1.087 42.983 42.059 -0.271 0.000 1.193 47 L HN 0.516 nan 8.230 nan 0.000 0.425 48 I N 2.832 123.247 120.570 -0.259 0.000 2.282 48 I HA 0.071 4.242 4.170 0.000 0.000 0.290 48 I C 0.606 176.614 176.117 -0.182 0.000 1.090 48 I CA 0.113 61.251 61.300 -0.271 0.000 1.231 48 I CB 1.263 39.056 38.000 -0.346 0.000 1.434 48 I HN 0.530 nan 8.210 nan 0.000 0.487 49 S N 6.089 121.635 115.700 -0.257 0.000 2.448 49 S HA 0.305 4.775 4.470 0.000 0.000 0.279 49 S C -0.153 174.482 174.600 0.058 0.000 1.195 49 S CA -0.594 57.540 58.200 -0.109 0.000 1.051 49 S CB 0.495 63.571 63.200 -0.206 0.000 0.948 49 S HN 0.330 nan 8.310 nan 0.000 0.493 50 V N 7.957 127.943 119.914 0.119 0.000 2.389 50 V HA 0.241 4.361 4.120 0.000 0.000 0.264 50 V C 0.538 176.746 176.094 0.189 0.000 1.049 50 V CA -0.465 61.928 62.300 0.155 0.000 0.932 50 V CB 0.151 32.062 31.823 0.147 0.000 1.011 50 V HN 0.789 nan 8.190 nan 0.000 0.475 51 L N 4.834 126.175 121.223 0.197 0.000 2.473 51 L HA 0.224 4.564 4.340 0.000 0.000 0.268 51 L C 1.330 178.281 176.870 0.136 0.000 1.215 51 L CA 0.074 55.023 54.840 0.182 0.000 0.823 51 L CB 0.413 42.553 42.059 0.134 0.000 1.099 51 L HN 0.623 nan 8.230 nan 0.000 0.483 52 K N 1.145 121.621 120.400 0.127 0.000 2.313 52 K HA 0.073 4.393 4.320 0.000 0.000 0.197 52 K C 1.934 178.714 176.600 0.299 0.000 1.061 52 K CA 0.669 57.041 56.287 0.142 0.000 0.980 52 K CB -0.000 32.525 32.500 0.042 0.000 0.888 52 K HN 0.872 nan 8.250 nan 0.000 0.502 53 G N 1.801 110.742 108.800 0.234 0.000 2.503 53 G HA2 -0.323 3.637 3.960 0.000 0.000 0.221 53 G HA3 -0.323 3.637 3.960 0.000 0.000 0.221 53 G C 1.494 176.519 174.900 0.208 0.000 1.131 53 G CA 1.612 46.850 45.100 0.230 0.000 0.756 53 G HN 0.418 nan 8.290 nan 0.000 0.572 54 S N 0.671 116.509 115.700 0.231 0.000 2.603 54 S HA 0.094 4.564 4.470 0.000 0.000 0.220 54 S C 1.918 176.619 174.600 0.168 0.000 0.967 54 S CA 0.688 59.020 58.200 0.219 0.000 0.920 54 S CB -0.556 62.796 63.200 0.253 0.000 0.773 54 S HN 0.619 nan 8.310 nan 0.000 0.529 55 F N 1.143 121.157 119.950 0.108 0.000 2.161 55 F HA 0.019 4.546 4.527 0.000 0.000 0.300 55 F C 2.156 177.970 175.800 0.023 0.000 1.089 55 F CA 1.290 59.346 58.000 0.094 0.000 1.282 55 F CB -0.446 38.567 39.000 0.021 0.000 1.010 55 F HN 0.257 nan 8.300 nan 0.000 0.485 56 M N -0.662 118.175 119.600 -1.270 0.000 2.156 56 M HA -0.058 4.422 4.480 0.000 0.000 0.264 56 M C 2.190 178.184 176.300 -0.511 0.000 1.067 56 M CA 1.477 56.122 55.300 -1.092 0.000 1.131 56 M CB -0.405 31.360 32.600 -1.392 0.000 1.368 56 M HN 0.330 nan 8.290 nan 0.000 0.416 57 F N 0.960 120.626 119.950 -0.474 0.000 2.126 57 F HA -0.181 4.346 4.527 0.000 0.000 0.299 57 F C 2.037 177.826 175.800 -0.018 0.000 1.096 57 F CA 1.990 59.959 58.000 -0.051 0.000 1.255 57 F CB -1.088 37.961 39.000 0.082 0.000 0.997 57 F HN 0.104 nan 8.300 nan 0.000 0.479 58 T N 0.884 115.339 114.554 -0.164 0.000 2.746 58 T HA -0.139 4.211 4.350 0.000 0.000 0.267 58 T C 2.282 176.902 174.700 -0.133 0.000 1.039 58 T CA 1.559 63.523 62.100 -0.226 0.000 1.142 58 T CB -0.897 67.955 68.868 -0.027 0.000 0.866 58 T HN 0.352 nan 8.240 nan 0.000 0.444 59 A N 2.089 124.874 122.820 -0.059 0.000 1.883 59 A HA -0.173 4.147 4.320 0.000 0.000 0.217 59 A C 2.107 179.671 177.584 -0.033 0.000 1.186 59 A CA 1.885 53.908 52.037 -0.024 0.000 0.624 59 A CB -0.617 18.369 19.000 -0.022 0.000 0.822 59 A HN 0.373 nan 8.150 nan 0.000 0.444 60 D N -0.704 119.689 120.400 -0.011 0.000 2.162 60 D HA -0.055 4.585 4.640 0.000 0.000 0.203 60 D C 1.861 178.155 176.300 -0.009 0.000 0.967 60 D CA 1.009 55.033 54.000 0.040 0.000 0.840 60 D CB -0.396 40.508 40.800 0.173 0.000 0.972 60 D HN 0.354 nan 8.370 nan 0.000 0.482 61 L N 1.409 122.569 121.223 -0.106 0.000 2.017 61 L HA -0.156 4.184 4.340 0.000 0.000 0.208 61 L C 2.540 179.315 176.870 -0.157 0.000 1.073 61 L CA 1.725 56.446 54.840 -0.198 0.000 0.745 61 L CB -0.719 40.995 42.059 -0.574 0.000 0.894 61 L HN 0.269 nan 8.230 nan 0.000 0.432 62 C N -0.805 118.396 119.300 -0.165 0.000 2.422 62 C HA -0.090 4.370 4.460 0.000 0.000 0.279 62 C C 2.645 177.578 174.990 -0.096 0.000 1.305 62 C CA 0.734 59.672 59.018 -0.132 0.000 1.757 62 C CB -1.505 26.163 27.740 -0.120 0.000 1.962 62 C HN 0.539 nan 8.230 nan 0.000 0.499 63 R N 1.248 121.702 120.500 -0.077 0.000 2.090 63 R HA 0.052 4.392 4.340 0.000 0.000 0.228 63 R C 2.664 178.906 176.300 -0.096 0.000 1.110 63 R CA 1.468 57.524 56.100 -0.073 0.000 0.973 63 R CB -0.446 29.824 30.300 -0.050 0.000 0.869 63 R HN 0.653 nan 8.270 nan 0.000 0.440 64 A N 1.064 123.838 122.820 -0.076 0.000 1.930 64 A HA -0.104 4.216 4.320 0.000 0.000 0.217 64 A C 2.116 179.660 177.584 -0.067 0.000 1.175 64 A CA 1.047 53.035 52.037 -0.082 0.000 0.627 64 A CB -0.436 18.576 19.000 0.019 0.000 0.815 64 A HN 0.170 nan 8.150 nan 0.000 0.443 65 L N -1.089 120.124 121.223 -0.018 0.000 2.093 65 L HA -0.213 4.127 4.340 0.000 0.000 0.208 65 L C 2.764 179.619 176.870 -0.026 0.000 1.085 65 L CA 1.222 56.078 54.840 0.028 0.000 0.755 65 L CB -0.618 41.405 42.059 -0.059 0.000 0.904 65 L HN 0.632 nan 8.230 nan 0.000 0.435 66 C N 0.429 119.676 119.300 -0.088 0.000 2.425 66 C HA -0.170 4.290 4.460 0.000 0.000 0.277 66 C C 2.366 177.266 174.990 -0.149 0.000 1.280 66 C CA 0.953 59.912 59.018 -0.100 0.000 1.744 66 C CB -0.815 26.867 27.740 -0.097 0.000 1.989 66 C HN 0.523 nan 8.230 nan 0.000 0.491 67 D N -0.219 120.019 120.400 -0.271 0.000 2.263 67 D HA -0.074 4.566 4.640 0.000 0.000 0.208 67 D C 1.121 177.096 176.300 -0.542 0.000 0.971 67 D CA 1.240 54.967 54.000 -0.454 0.000 0.867 67 D CB -0.349 40.036 40.800 -0.692 0.000 0.929 67 D HN 0.593 nan 8.370 nan 0.000 0.492 68 F N 0.302 120.228 119.950 -0.040 0.000 2.750 68 F HA 0.204 4.731 4.527 0.000 0.000 0.297 68 F C 0.566 176.343 175.800 -0.038 0.000 1.138 68 F CA -0.583 57.396 58.000 -0.035 0.000 1.346 68 F CB -0.042 38.935 39.000 -0.038 0.000 0.965 68 F HN -0.246 nan 8.300 nan 0.000 0.514 69 N N 0.389 119.115 118.700 0.044 0.000 2.693 69 N HA -0.172 4.568 4.740 0.000 0.000 0.249 69 N C -0.546 174.970 175.510 0.009 0.000 1.119 69 N CA 0.444 53.503 53.050 0.016 0.000 0.717 69 N CB -1.297 37.205 38.487 0.025 0.000 1.071 69 N HN 0.064 nan 8.380 nan 0.000 0.555 70 V N 2.167 122.086 119.914 0.007 0.000 2.432 70 V HA 0.238 4.358 4.120 0.000 0.000 0.271 70 V C -1.449 174.600 176.094 -0.076 0.000 1.046 70 V CA -1.015 61.265 62.300 -0.034 0.000 0.945 70 V CB 1.325 33.116 31.823 -0.052 0.000 0.992 70 V HN 0.023 nan 8.190 nan 0.000 0.471 71 P HA 0.295 nan 4.420 nan 0.000 0.282 71 P C -0.630 176.583 177.300 -0.145 0.000 1.274 71 P CA 0.049 63.079 63.100 -0.115 0.000 0.770 71 P CB 1.466 33.102 31.700 -0.105 0.000 0.867 72 V N 1.743 121.560 119.914 -0.161 0.000 3.019 72 V HA 0.726 4.846 4.120 0.000 0.000 0.317 72 V C -0.222 175.752 176.094 -0.200 0.000 1.094 72 V CA -1.256 60.933 62.300 -0.185 0.000 1.000 72 V CB 2.386 34.100 31.823 -0.183 0.000 1.060 72 V HN 0.556 nan 8.190 nan 0.000 0.443 73 R N 3.174 123.539 120.500 -0.226 0.000 2.513 73 R HA 0.628 4.968 4.340 0.000 0.000 0.301 73 R C -1.135 175.022 176.300 -0.239 0.000 0.968 73 R CA -0.779 55.175 56.100 -0.243 0.000 0.872 73 R CB 1.754 31.853 30.300 -0.335 0.000 1.177 73 R HN 0.835 nan 8.270 nan 0.000 0.444 74 M N 3.131 122.611 119.600 -0.200 0.000 2.188 74 M HA 0.385 4.865 4.480 0.000 0.000 0.357 74 M C -0.500 175.602 176.300 -0.330 0.000 1.204 74 M CA -0.228 54.894 55.300 -0.296 0.000 1.095 74 M CB 1.314 33.795 32.600 -0.198 0.000 1.604 74 M HN 0.512 nan 8.290 nan 0.000 0.464 75 E N 2.575 122.455 120.200 -0.533 0.000 2.293 75 E HA 0.633 4.983 4.350 0.000 0.000 0.270 75 E C -1.616 174.563 176.600 -0.702 0.000 0.879 75 E CA -0.368 55.797 56.400 -0.391 0.000 0.756 75 E CB 2.609 32.172 29.700 -0.228 0.000 1.208 75 E HN 0.459 nan 8.360 nan 0.000 0.428 76 F N 1.986 121.940 119.950 0.007 0.000 2.529 76 F HA 0.517 5.045 4.527 0.000 0.000 0.320 76 F C 0.374 176.197 175.800 0.038 0.000 1.118 76 F CA -1.010 57.004 58.000 0.023 0.000 0.915 76 F CB 1.383 40.396 39.000 0.022 0.000 1.161 76 F HN 0.294 nan 8.300 nan 0.000 0.445 77 I N 0.351 121.035 120.570 0.192 0.000 2.689 77 I HA 0.792 4.962 4.170 0.000 0.000 0.299 77 I C -1.369 174.838 176.117 0.150 0.000 1.059 77 I CA -0.695 60.703 61.300 0.163 0.000 1.055 77 I CB 2.032 40.139 38.000 0.179 0.000 1.243 77 I HN 0.644 nan 8.210 nan 0.000 0.425 78 C N 6.535 125.902 119.300 0.112 0.000 2.396 78 C HA 0.863 5.324 4.460 0.000 0.000 0.321 78 C C -0.163 174.858 174.990 0.051 0.000 1.233 78 C CA -0.193 58.870 59.018 0.075 0.000 1.440 78 C CB 0.596 28.364 27.740 0.047 0.000 2.110 78 C HN 0.813 nan 8.230 nan 0.000 0.473 79 V N 3.590 123.526 119.914 0.037 0.000 2.960 79 V HA 0.956 5.076 4.120 0.000 0.000 0.315 79 V C -0.354 175.713 176.094 -0.046 0.000 1.087 79 V CA -0.178 62.121 62.300 -0.001 0.000 0.982 79 V CB 1.728 33.569 31.823 0.030 0.000 1.039 79 V HN 0.939 nan 8.190 nan 0.000 0.437 80 S N 0.965 116.593 115.700 -0.120 0.000 2.595 80 S HA 0.661 5.131 4.470 0.000 0.000 0.281 80 S C -0.521 173.950 174.600 -0.215 0.000 1.117 80 S CA -0.195 57.921 58.200 -0.141 0.000 0.873 80 S CB 2.057 65.167 63.200 -0.149 0.000 1.108 80 S HN 1.486 nan 8.310 nan 0.000 0.477 81 S N 1.648 117.262 115.700 -0.143 0.000 2.513 81 S HA 0.372 4.842 4.470 0.000 0.000 0.276 81 S C 0.440 174.969 174.600 -0.119 0.000 1.254 81 S CA -0.265 57.868 58.200 -0.111 0.000 1.053 81 S CB 0.133 63.315 63.200 -0.030 0.000 0.958 81 S HN 0.709 nan 8.310 nan 0.000 0.491 82 Y N 3.967 124.243 120.300 -0.041 0.000 2.293 82 Y HA 0.182 4.732 4.550 0.000 0.000 0.291 82 Y C 1.641 177.527 175.900 -0.023 0.000 1.137 82 Y CA 1.075 59.155 58.100 -0.035 0.000 1.202 82 Y CB 0.139 38.571 38.460 -0.047 0.000 0.990 82 Y HN 0.917 nan 8.280 nan 0.000 0.537 83 G N -1.360 107.517 108.800 0.129 0.000 2.320 83 G HA2 0.344 4.304 3.960 0.000 0.000 0.297 83 G HA3 0.344 4.304 3.960 0.000 0.000 0.297 83 G C -1.756 173.175 174.900 0.053 0.000 1.344 83 G CA -0.537 44.606 45.100 0.072 0.000 0.851 83 G HN 0.024 nan 8.290 nan 0.000 0.567 84 E N -0.541 119.679 120.200 0.034 0.000 2.223 84 E HA 0.587 4.938 4.350 0.000 0.000 0.282 84 E C 1.276 177.890 176.600 0.024 0.000 1.046 84 E CA 0.334 56.750 56.400 0.027 0.000 0.857 84 E CB 0.578 30.290 29.700 0.020 0.000 1.055 84 E HN 2.651 nan 8.360 nan 0.000 0.409 85 G N 1.850 110.664 108.800 0.023 0.000 2.273 85 G HA2 -0.248 3.713 3.960 0.000 0.000 0.280 85 G HA3 -0.248 3.713 3.960 0.000 0.000 0.280 85 G C 0.800 175.708 174.900 0.012 0.000 1.047 85 G CA 0.493 45.604 45.100 0.017 0.000 0.869 85 G HN 0.764 nan 8.290 nan 0.000 0.502 86 L N -0.981 120.253 121.223 0.017 0.000 2.567 86 L HA 0.314 4.654 4.340 0.000 0.000 0.225 86 L C 1.392 178.249 176.870 -0.021 0.000 1.119 86 L CA 1.160 56.000 54.840 -0.001 0.000 0.871 86 L CB 0.520 42.588 42.059 0.015 0.000 1.036 86 L HN 0.446 nan 8.230 nan 0.000 0.459 87 T N -3.187 111.364 114.554 -0.004 0.000 2.739 87 T HA 0.288 4.638 4.350 0.000 0.000 0.303 87 T C -0.198 174.507 174.700 0.007 0.000 1.389 87 T CA -0.183 61.910 62.100 -0.011 0.000 1.001 87 T CB 1.988 70.843 68.868 -0.022 0.000 1.436 87 T HN -0.264 nan 8.240 nan 0.000 0.500 88 S N -0.131 115.577 115.700 0.014 0.000 2.760 88 S HA 0.218 4.688 4.470 0.000 0.000 0.263 88 S C 1.210 175.836 174.600 0.044 0.000 1.007 88 S CA 0.612 58.828 58.200 0.027 0.000 1.358 88 S CB -0.043 63.173 63.200 0.026 0.000 1.228 88 S HN 0.610 nan 8.310 nan 0.000 0.684 89 S N 0.729 116.457 115.700 0.048 0.000 2.593 89 S HA 0.315 4.785 4.470 0.000 0.000 0.217 89 S C 1.419 176.088 174.600 0.116 0.000 0.966 89 S CA 1.230 59.486 58.200 0.095 0.000 0.914 89 S CB -0.348 62.912 63.200 0.100 0.000 0.776 89 S HN 1.264 nan 8.310 nan 0.000 0.523 90 G N 1.166 109.990 108.800 0.040 0.000 2.160 90 G HA2 -0.258 3.702 3.960 0.000 0.000 0.251 90 G HA3 -0.258 3.702 3.960 0.000 0.000 0.251 90 G C -0.187 174.595 174.900 -0.196 0.000 1.008 90 G CA 0.270 45.374 45.100 0.008 0.000 0.724 90 G HN 0.610 nan 8.290 nan 0.000 0.514 91 Q N -0.438 119.169 119.800 -0.321 0.000 2.330 91 Q HA 0.442 4.782 4.340 0.000 0.000 0.279 91 Q C 0.643 176.387 176.000 -0.426 0.000 1.024 91 Q CA 0.666 56.003 55.803 -0.777 0.000 0.900 91 Q CB 1.475 30.027 28.738 -0.310 0.000 1.221 91 Q HN 0.990 nan 8.270 nan 0.000 0.396 92 V N -0.127 119.435 119.914 -0.586 0.000 2.962 92 V HA 0.599 4.719 4.120 0.000 0.000 0.313 92 V C -0.769 175.149 176.094 -0.294 0.000 1.099 92 V CA -1.319 60.813 62.300 -0.279 0.000 0.971 92 V CB 1.953 33.677 31.823 -0.164 0.000 1.028 92 V HN 0.805 nan 8.190 nan 0.000 0.430 93 R N 3.922 124.018 120.500 -0.673 0.000 2.298 93 R HA 0.470 4.810 4.340 0.000 0.000 0.310 93 R C -0.449 175.733 176.300 -0.196 0.000 1.068 93 R CA -0.597 55.145 56.100 -0.597 0.000 0.957 93 R CB 0.855 30.656 30.300 -0.833 0.000 1.003 93 R HN 0.796 nan 8.270 nan 0.000 0.454 94 M N 7.171 126.740 119.600 -0.052 0.000 2.135 94 M HA 0.095 4.575 4.480 0.000 0.000 0.345 94 M C 0.551 176.853 176.300 0.004 0.000 1.340 94 M CA 0.101 55.410 55.300 0.015 0.000 1.162 94 M CB 0.801 33.440 32.600 0.065 0.000 1.570 94 M HN 0.757 nan 8.290 nan 0.000 0.454 95 L N 2.703 123.925 121.223 -0.001 0.000 2.307 95 L HA 0.152 4.493 4.340 0.000 0.000 0.211 95 L C 0.310 177.194 176.870 0.024 0.000 1.099 95 L CA 0.482 55.321 54.840 -0.001 0.000 0.816 95 L CB 0.097 42.148 42.059 -0.014 0.000 0.952 95 L HN 0.500 nan 8.230 nan 0.000 0.455 96 L N -0.513 120.738 121.223 0.047 0.000 2.516 96 L HA 0.503 4.843 4.340 0.000 0.000 0.267 96 L C -1.369 175.559 176.870 0.096 0.000 0.957 96 L CA -0.234 54.645 54.840 0.065 0.000 0.860 96 L CB 1.774 43.873 42.059 0.066 0.000 1.265 96 L HN -0.208 nan 8.230 nan 0.000 0.403 97 D N 1.016 121.475 120.400 0.099 0.000 2.592 97 D HA 0.509 5.149 4.640 0.000 0.000 0.259 97 D C -0.579 175.789 176.300 0.113 0.000 1.144 97 D CA 0.075 54.157 54.000 0.137 0.000 1.080 97 D CB 2.082 42.963 40.800 0.134 0.000 1.225 97 D HN 0.663 nan 8.370 nan 0.000 0.619 98 T N -2.146 112.481 114.554 0.122 0.000 2.937 98 T HA 0.335 4.685 4.350 0.000 0.000 0.316 98 T C 1.219 175.951 174.700 0.054 0.000 1.079 98 T CA 0.316 62.454 62.100 0.063 0.000 1.131 98 T CB 0.816 69.700 68.868 0.027 0.000 1.000 98 T HN 0.497 nan 8.240 nan 0.000 0.549 99 R N 1.564 122.087 120.500 0.039 0.000 2.075 99 R HA 0.110 4.450 4.340 0.000 0.000 0.226 99 R C 0.997 177.219 176.300 -0.131 0.000 1.114 99 R CA 1.365 57.426 56.100 -0.064 0.000 0.972 99 R CB -1.410 28.808 30.300 -0.137 0.000 0.869 99 R HN 0.957 nan 8.270 nan 0.000 0.437 100 H N -0.969 118.084 119.070 -0.028 0.000 2.496 100 H HA 0.522 5.079 4.556 0.000 0.000 0.342 100 H C -0.357 174.957 175.328 -0.022 0.000 1.170 100 H CA -0.456 55.572 56.048 -0.033 0.000 1.274 100 H CB 1.637 31.349 29.762 -0.083 0.000 1.538 100 H HN 0.315 nan 8.280 nan 0.000 0.542 101 S N 0.593 116.377 115.700 0.140 0.000 2.565 101 S HA 0.107 4.577 4.470 0.000 0.000 0.276 101 S C 1.446 176.109 174.600 0.104 0.000 1.326 101 S CA -0.575 57.687 58.200 0.103 0.000 1.045 101 S CB -0.007 63.249 63.200 0.094 0.000 0.918 101 S HN 0.654 nan 8.310 nan 0.000 0.505 102 I N 1.460 122.075 120.570 0.075 0.000 3.603 102 I HA 0.335 4.505 4.170 0.000 0.000 0.297 102 I C 0.785 176.954 176.117 0.087 0.000 1.269 102 I CA -0.113 61.222 61.300 0.058 0.000 1.361 102 I CB -0.222 37.765 38.000 -0.022 0.000 1.063 102 I HN 0.587 nan 8.210 nan 0.000 0.448 103 E N 2.702 122.938 120.200 0.061 0.000 2.585 103 E HA 0.110 4.460 4.350 0.000 0.000 0.252 103 E C 1.271 177.845 176.600 -0.043 0.000 0.981 103 E CA 1.037 57.436 56.400 -0.002 0.000 0.943 103 E CB -0.029 29.670 29.700 -0.001 0.000 0.923 103 E HN 0.625 nan 8.360 nan 0.000 0.486 104 G N 3.697 112.421 108.800 -0.126 0.000 2.179 104 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 104 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 104 G C -0.189 174.463 174.900 -0.414 0.000 0.977 104 G CA 0.483 45.438 45.100 -0.242 0.000 0.641 104 G HN 0.749 nan 8.290 nan 0.000 0.533 105 H N -0.425 118.526 119.070 -0.199 0.000 2.616 105 H HA 0.637 5.193 4.556 0.000 0.000 0.353 105 H C 0.003 175.161 175.328 -0.283 0.000 1.170 105 H CA -0.803 55.104 56.048 -0.236 0.000 1.212 105 H CB 0.897 30.579 29.762 -0.133 0.000 1.653 105 H HN 0.274 nan 8.280 nan 0.000 0.537 106 H N 1.391 120.553 119.070 0.153 0.000 2.668 106 H HA 0.233 4.790 4.556 0.000 0.000 0.303 106 H C -0.556 174.801 175.328 0.049 0.000 1.074 106 H CA -0.138 55.990 56.048 0.132 0.000 1.406 106 H CB 0.399 30.278 29.762 0.195 0.000 1.442 106 H HN 0.147 nan 8.280 nan 0.000 0.482 107 V N 4.819 124.813 119.914 0.133 0.000 2.715 107 V HA 0.258 4.379 4.120 0.000 0.000 0.310 107 V C -0.346 175.783 176.094 0.058 0.000 1.054 107 V CA -0.882 61.424 62.300 0.011 0.000 0.928 107 V CB 2.524 34.306 31.823 -0.069 0.000 1.007 107 V HN 0.406 nan 8.190 nan 0.000 0.437 108 L N 4.790 126.002 121.223 -0.019 0.000 2.441 108 L HA 0.618 4.958 4.340 0.000 0.000 0.270 108 L C -0.721 176.146 176.870 -0.005 0.000 0.973 108 L CA 0.051 54.917 54.840 0.044 0.000 0.842 108 L CB 1.417 43.468 42.059 -0.014 0.000 1.239 108 L HN 0.553 nan 8.230 nan 0.000 0.406 109 I N 5.405 126.018 120.570 0.072 0.000 2.371 109 I HA 0.324 4.494 4.170 0.000 0.000 0.290 109 I C -0.384 175.800 176.117 0.112 0.000 1.028 109 I CA -0.601 60.737 61.300 0.063 0.000 1.345 109 I CB 1.352 39.440 38.000 0.148 0.000 1.407 109 I HN 0.254 nan 8.210 nan 0.000 0.501 110 V N 6.554 126.504 119.914 0.061 0.000 2.370 110 V HA 0.418 4.538 4.120 0.000 0.000 0.283 110 V C 0.070 176.280 176.094 0.194 0.000 1.023 110 V CA -0.511 61.854 62.300 0.108 0.000 0.857 110 V CB 1.298 33.086 31.823 -0.059 0.000 0.985 110 V HN 0.629 nan 8.190 nan 0.000 0.443 111 E N 2.379 122.758 120.200 0.299 0.000 2.369 111 E HA 0.310 4.660 4.350 0.000 0.000 0.270 111 E C -0.250 176.514 176.600 0.274 0.000 0.909 111 E CA -0.442 56.106 56.400 0.246 0.000 0.775 111 E CB 2.517 32.319 29.700 0.169 0.000 1.270 111 E HN 0.806 nan 8.360 nan 0.000 0.445 112 D N 0.985 121.489 120.400 0.174 0.000 2.201 112 D HA 0.086 4.726 4.640 0.000 0.000 0.209 112 D C 0.940 177.234 176.300 -0.009 0.000 0.961 112 D CA 0.529 54.572 54.000 0.072 0.000 0.861 112 D CB 1.017 41.870 40.800 0.089 0.000 0.997 112 D HN 0.298 nan 8.370 nan 0.000 0.486 113 I N -0.305 120.280 120.570 0.025 0.000 2.775 113 I HA 0.367 4.537 4.170 0.000 0.000 0.295 113 I C -2.006 174.124 176.117 0.021 0.000 1.287 113 I CA -1.134 60.168 61.300 0.003 0.000 1.029 113 I CB 2.633 40.619 38.000 -0.024 0.000 1.282 113 I HN -0.165 nan 8.210 nan 0.000 0.426 114 V N 7.389 127.318 119.914 0.025 0.000 2.588 114 V HA 0.913 5.033 4.120 0.000 0.000 0.304 114 V C -0.143 175.970 176.094 0.031 0.000 1.042 114 V CA 0.528 62.842 62.300 0.022 0.000 0.877 114 V CB 1.402 33.254 31.823 0.048 0.000 0.996 114 V HN 0.999 nan 8.190 nan 0.000 0.425 115 A N 4.204 127.039 122.820 0.025 0.000 1.780 115 A HA 0.242 4.562 4.320 0.000 0.000 0.178 115 A C 1.825 179.434 177.584 0.040 0.000 2.054 115 A CA 0.926 52.985 52.037 0.038 0.000 1.289 115 A CB -0.248 18.778 19.000 0.042 0.000 0.942 115 A HN 1.165 nan 8.150 nan 0.000 0.659 116 T N -2.506 112.069 114.554 0.035 0.000 2.867 116 T HA 0.254 4.604 4.350 0.000 0.000 0.268 116 T C 1.331 176.044 174.700 0.020 0.000 1.057 116 T CA 2.173 64.295 62.100 0.036 0.000 1.136 116 T CB -0.197 68.694 68.868 0.038 0.000 0.874 116 T HN 2.230 nan 8.240 nan 0.000 0.466 117 A N 0.188 122.992 122.820 -0.026 0.000 3.172 117 A HA -0.165 4.155 4.320 0.000 0.000 0.263 117 A C 1.503 179.015 177.584 -0.120 0.000 1.215 117 A CA 1.195 53.149 52.037 -0.139 0.000 1.065 117 A CB -2.634 16.315 19.000 -0.086 0.000 1.148 117 A HN 0.576 nan 8.150 nan 0.000 0.904 118 L N -1.279 119.930 121.223 -0.023 0.000 2.012 118 L HA -0.182 4.158 4.340 0.000 0.000 0.210 118 L C 2.717 179.613 176.870 0.044 0.000 1.073 118 L CA 2.314 57.169 54.840 0.025 0.000 0.748 118 L CB -0.627 41.454 42.059 0.037 0.000 0.891 118 L HN 0.582 nan 8.230 nan 0.000 0.431 119 T N -0.323 114.243 114.554 0.020 0.000 2.851 119 T HA -0.108 4.242 4.350 0.000 0.000 0.262 119 T C 1.775 176.514 174.700 0.064 0.000 1.043 119 T CA 0.852 62.993 62.100 0.068 0.000 1.140 119 T CB -0.155 68.743 68.868 0.049 0.000 0.872 119 T HN 0.091 nan 8.240 nan 0.000 0.446 120 L N 2.341 123.508 121.223 -0.094 0.000 2.083 120 L HA 0.000 4.340 4.340 0.000 0.000 0.209 120 L C 2.032 178.742 176.870 -0.266 0.000 1.083 120 L CA 1.686 56.404 54.840 -0.204 0.000 0.752 120 L CB -0.893 40.907 42.059 -0.432 0.000 0.899 120 L HN 0.175 nan 8.230 nan 0.000 0.433 121 N N -1.531 116.964 118.700 -0.341 0.000 2.120 121 N HA -0.314 4.426 4.740 0.000 0.000 0.188 121 N C 2.017 177.593 175.510 0.110 0.000 1.024 121 N CA 1.794 54.792 53.050 -0.088 0.000 0.852 121 N CB -0.502 38.040 38.487 0.092 0.000 1.003 121 N HN 0.533 nan 8.380 nan 0.000 0.424 122 Y N 0.772 121.117 120.300 0.075 0.000 2.145 122 Y HA -0.092 4.459 4.550 0.000 0.000 0.286 122 Y C 1.904 177.864 175.900 0.100 0.000 1.145 122 Y CA 1.621 59.799 58.100 0.129 0.000 1.148 122 Y CB -0.409 38.102 38.460 0.086 0.000 0.981 122 Y HN 0.109 nan 8.280 nan 0.000 0.507 123 L N -1.081 120.168 121.223 0.044 0.000 2.046 123 L HA -0.243 4.097 4.340 0.000 0.000 0.208 123 L C 2.342 179.216 176.870 0.006 0.000 1.077 123 L CA 1.766 56.587 54.840 -0.032 0.000 0.747 123 L CB -0.880 41.289 42.059 0.185 0.000 0.896 123 L HN 0.336 nan 8.230 nan 0.000 0.432 124 Y N 0.289 120.580 120.300 -0.016 0.000 2.097 124 Y HA -0.331 4.219 4.550 0.000 0.000 0.282 124 Y C 2.937 178.837 175.900 -0.000 0.000 1.152 124 Y CA 1.946 60.067 58.100 0.034 0.000 1.136 124 Y CB -0.209 38.255 38.460 0.007 0.000 0.975 124 Y HN 0.198 nan 8.280 nan 0.000 0.498 125 H N -0.455 118.769 119.070 0.256 0.000 2.387 125 H HA -0.209 4.347 4.556 0.000 0.000 0.299 125 H C 2.371 177.696 175.328 -0.005 0.000 1.090 125 H CA 1.728 57.866 56.048 0.150 0.000 1.332 125 H CB -0.702 29.114 29.762 0.089 0.000 1.386 125 H HN 0.489 nan 8.280 nan 0.000 0.516 126 M N 0.198 119.697 119.600 -0.167 0.000 2.065 126 M HA -0.237 4.243 4.480 0.000 0.000 0.259 126 M C 1.797 177.951 176.300 -0.243 0.000 1.069 126 M CA 1.831 56.928 55.300 -0.338 0.000 1.110 126 M CB -0.302 31.891 32.600 -0.678 0.000 1.328 126 M HN 0.150 nan 8.290 nan 0.000 0.405 127 Y N -0.975 119.291 120.300 -0.056 0.000 2.293 127 Y HA -0.235 4.315 4.550 0.000 0.000 0.291 127 Y C 2.145 178.002 175.900 -0.072 0.000 1.137 127 Y CA 1.291 59.353 58.100 -0.063 0.000 1.202 127 Y CB -0.384 38.028 38.460 -0.081 0.000 0.990 127 Y HN 0.306 nan 8.280 nan 0.000 0.537 128 F N 1.202 121.112 119.950 -0.066 0.000 2.161 128 F HA -0.265 4.262 4.527 0.000 0.000 0.300 128 F C 2.580 178.379 175.800 -0.001 0.000 1.089 128 F CA 1.912 59.868 58.000 -0.073 0.000 1.282 128 F CB -0.569 38.395 39.000 -0.060 0.000 1.010 128 F HN 0.059 nan 8.300 nan 0.000 0.485 129 T N -2.157 112.442 114.554 0.074 0.000 3.007 129 T HA -0.115 4.235 4.350 0.000 0.000 0.270 129 T C 1.835 176.498 174.700 -0.062 0.000 1.107 129 T CA 0.823 62.929 62.100 0.011 0.000 1.118 129 T CB -0.562 68.338 68.868 0.053 0.000 0.889 129 T HN 0.339 nan 8.240 nan 0.000 0.506 130 R N 0.804 121.273 120.500 -0.051 0.000 2.323 130 R HA 0.323 4.664 4.340 0.000 0.000 0.198 130 R C 1.314 177.567 176.300 -0.078 0.000 0.988 130 R CA 0.454 56.538 56.100 -0.027 0.000 1.041 130 R CB -0.464 29.869 30.300 0.055 0.000 0.926 130 R HN 0.472 nan 8.270 nan 0.000 0.476 131 R N 0.384 120.773 120.500 -0.184 0.000 3.261 131 R HA -0.111 4.229 4.340 0.000 0.000 0.257 131 R C -2.527 173.666 176.300 -0.178 0.000 1.014 131 R CA 0.965 56.930 56.100 -0.226 0.000 0.681 131 R CB -3.242 26.965 30.300 -0.154 0.000 1.155 131 R HN 0.293 nan 8.270 nan 0.000 0.424 132 P HA 0.454 nan 4.420 nan 0.000 0.274 132 P C 1.110 178.314 177.300 -0.159 0.000 1.237 132 P CA 0.279 63.304 63.100 -0.124 0.000 0.793 132 P CB 1.216 32.870 31.700 -0.077 0.000 0.977 133 A N 2.111 124.797 122.820 -0.222 0.000 1.978 133 A HA -0.063 4.257 4.320 0.000 0.000 0.220 133 A C 1.065 178.605 177.584 -0.073 0.000 1.170 133 A CA 2.044 53.920 52.037 -0.268 0.000 0.636 133 A CB -0.927 17.645 19.000 -0.714 0.000 0.810 133 A HN 0.801 nan 8.150 nan 0.000 0.448 134 S N -3.205 112.507 115.700 0.020 0.000 2.587 134 S HA 0.613 5.083 4.470 0.000 0.000 0.269 134 S C -1.379 173.322 174.600 0.169 0.000 1.154 134 S CA -0.594 57.714 58.200 0.180 0.000 0.824 134 S CB 1.189 64.606 63.200 0.363 0.000 1.118 134 S HN 1.067 nan 8.310 nan 0.000 0.462 135 L N 0.674 122.017 121.223 0.199 0.000 2.516 135 L HA 0.749 5.089 4.340 0.000 0.000 0.267 135 L C -1.276 175.754 176.870 0.266 0.000 0.957 135 L CA -0.052 54.880 54.840 0.154 0.000 0.860 135 L CB 1.607 43.661 42.059 -0.008 0.000 1.265 135 L HN 0.968 nan 8.230 nan 0.000 0.403 136 K N 1.735 122.320 120.400 0.308 0.000 2.466 136 K HA 0.878 5.198 4.320 0.000 0.000 0.260 136 K C -1.157 175.672 176.600 0.382 0.000 1.011 136 K CA -0.808 55.708 56.287 0.381 0.000 0.871 136 K CB 2.491 35.239 32.500 0.413 0.000 1.404 136 K HN 0.655 nan 8.250 nan 0.000 0.450 137 T N -2.462 112.324 114.554 0.388 0.000 2.906 137 T HA 0.587 4.937 4.350 0.000 0.000 0.295 137 T C -1.254 173.686 174.700 0.400 0.000 1.061 137 T CA -0.828 61.498 62.100 0.377 0.000 1.000 137 T CB 1.646 70.780 68.868 0.443 0.000 1.103 137 T HN 0.292 nan 8.240 nan 0.000 0.486 138 V N 2.309 122.445 119.914 0.369 0.000 2.577 138 V HA 0.743 4.864 4.120 0.000 0.000 0.303 138 V C -1.409 174.927 176.094 0.405 0.000 1.042 138 V CA -0.505 62.041 62.300 0.411 0.000 0.872 138 V CB 1.507 33.542 31.823 0.354 0.000 0.998 138 V HN 1.001 nan 8.190 nan 0.000 0.423 139 V N 7.399 127.499 119.914 0.311 0.000 2.588 139 V HA 0.374 4.495 4.120 0.000 0.000 0.304 139 V C 0.750 176.819 176.094 -0.041 0.000 1.042 139 V CA -0.300 62.110 62.300 0.183 0.000 0.877 139 V CB 1.595 33.503 31.823 0.142 0.000 0.996 139 V HN 0.941 nan 8.190 nan 0.000 0.425 140 L N 4.957 125.943 121.223 -0.395 0.000 2.005 140 L HA 0.137 4.478 4.340 0.000 0.000 0.207 140 L C 0.427 177.105 176.870 -0.320 0.000 1.072 140 L CA 2.122 56.541 54.840 -0.700 0.000 0.744 140 L CB 0.086 41.543 42.059 -1.004 0.000 0.895 140 L HN 0.512 nan 8.230 nan 0.000 0.433 141 L N -0.406 120.707 121.223 -0.183 0.000 2.342 141 L HA 0.437 4.777 4.340 0.000 0.000 0.271 141 L C -1.281 175.575 176.870 -0.024 0.000 1.008 141 L CA -0.800 53.987 54.840 -0.087 0.000 0.818 141 L CB 1.714 43.738 42.059 -0.057 0.000 1.296 141 L HN -0.065 nan 8.230 nan 0.000 0.427 142 D N 1.688 122.090 120.400 0.003 0.000 2.686 142 D HA 0.212 4.852 4.640 0.000 0.000 0.249 142 D C -0.908 175.410 176.300 0.031 0.000 1.260 142 D CA -0.534 53.484 54.000 0.029 0.000 0.910 142 D CB 1.650 42.476 40.800 0.043 0.000 1.323 142 D HN 0.314 nan 8.370 nan 0.000 0.561 143 K N 3.754 124.173 120.400 0.032 0.000 2.180 143 K HA 0.266 4.586 4.320 0.000 0.000 0.250 143 K C 1.398 178.021 176.600 0.039 0.000 1.135 143 K CA -0.343 55.962 56.287 0.031 0.000 1.037 143 K CB 0.938 33.455 32.500 0.029 0.000 1.624 143 K HN 0.266 nan 8.250 nan 0.000 0.382 144 R N 1.108 121.630 120.500 0.037 0.000 2.139 144 R HA -0.200 4.140 4.340 0.000 0.000 0.243 144 R C 0.880 177.201 176.300 0.035 0.000 1.145 144 R CA 1.529 57.651 56.100 0.038 0.000 0.976 144 R CB 0.030 30.346 30.300 0.027 0.000 0.866 144 R HN 0.524 nan 8.270 nan 0.000 0.449 145 E N -0.624 119.594 120.200 0.030 0.000 2.511 145 E HA -0.024 4.326 4.350 0.000 0.000 0.196 145 E C 1.490 178.109 176.600 0.033 0.000 1.066 145 E CA 0.471 56.887 56.400 0.028 0.000 0.871 145 E CB 0.318 30.032 29.700 0.022 0.000 0.863 145 E HN 0.437 nan 8.360 nan 0.000 0.520 146 G N 0.941 109.765 108.800 0.039 0.000 3.042 146 G HA2 -0.052 3.908 3.960 0.000 0.000 0.212 146 G HA3 -0.052 3.908 3.960 0.000 0.000 0.212 146 G C 0.579 175.507 174.900 0.046 0.000 1.166 146 G CA -0.439 44.687 45.100 0.043 0.000 0.767 146 G HN -0.051 nan 8.290 nan 0.000 0.546 147 R N 0.723 121.254 120.500 0.051 0.000 2.537 147 R HA 0.122 4.462 4.340 0.000 0.000 0.281 147 R C 0.751 177.082 176.300 0.051 0.000 0.988 147 R CA 0.109 56.244 56.100 0.059 0.000 1.077 147 R CB 0.505 30.847 30.300 0.069 0.000 0.932 147 R HN 0.186 nan 8.270 nan 0.000 0.409 148 R N 0.710 121.242 120.500 0.053 0.000 2.335 148 R HA 0.173 4.513 4.340 0.000 0.000 0.210 148 R C 0.057 176.391 176.300 0.056 0.000 0.892 148 R CA 0.088 56.217 56.100 0.048 0.000 1.048 148 R CB 0.879 31.206 30.300 0.044 0.000 1.067 148 R HN 0.330 nan 8.270 nan 0.000 0.524 149 V N 2.378 122.335 119.914 0.072 0.000 2.932 149 V HA 0.393 4.513 4.120 0.000 0.000 0.307 149 V C -2.660 173.504 176.094 0.117 0.000 1.147 149 V CA -2.405 59.949 62.300 0.090 0.000 0.951 149 V CB 2.694 34.580 31.823 0.105 0.000 1.031 149 V HN -0.030 nan 8.190 nan 0.000 0.426 150 P HA 0.284 nan 4.420 nan 0.000 0.267 150 P C -1.328 176.075 177.300 0.172 0.000 1.205 150 P CA 0.339 63.498 63.100 0.098 0.000 0.765 150 P CB 0.276 32.004 31.700 0.047 0.000 0.828 151 F N 1.558 121.488 119.950 -0.033 0.000 2.654 151 F HA 0.339 4.866 4.527 0.000 0.000 0.314 151 F C -1.438 174.316 175.800 -0.078 0.000 1.116 151 F CA -0.219 57.738 58.000 -0.071 0.000 1.017 151 F CB 1.723 40.691 39.000 -0.053 0.000 1.285 151 F HN 0.115 nan 8.300 nan 0.000 0.448 152 S N 3.931 119.104 115.700 -0.878 0.000 2.605 152 S HA 0.831 5.301 4.470 0.000 0.000 0.308 152 S C -0.582 173.579 174.600 -0.731 0.000 1.113 152 S CA -0.466 57.410 58.200 -0.539 0.000 1.049 152 S CB 1.529 64.506 63.200 -0.371 0.000 1.001 152 S HN 0.873 nan 8.310 nan 0.000 0.480 153 A N 2.636 125.322 122.820 -0.223 0.000 2.340 153 A HA 0.398 4.718 4.320 0.000 0.000 0.268 153 A C 0.436 177.949 177.584 -0.118 0.000 1.100 153 A CA -0.381 51.644 52.037 -0.020 0.000 0.803 153 A CB 0.067 19.194 19.000 0.213 0.000 1.043 153 A HN 0.822 nan 8.150 nan 0.000 0.488 154 D N -0.534 119.801 120.400 -0.108 0.000 2.117 154 D HA 0.016 4.656 4.640 0.000 0.000 0.198 154 D C -0.535 175.447 176.300 -0.530 0.000 0.982 154 D CA 1.975 55.769 54.000 -0.344 0.000 0.828 154 D CB -0.080 40.502 40.800 -0.362 0.000 0.967 154 D HN 0.616 nan 8.370 nan 0.000 0.464 155 Y N -0.805 119.544 120.300 0.082 0.000 2.442 155 Y HA 0.571 5.121 4.550 0.000 0.000 0.344 155 Y C -0.588 175.362 175.900 0.083 0.000 0.976 155 Y CA -1.164 56.984 58.100 0.080 0.000 1.040 155 Y CB 2.048 40.574 38.460 0.111 0.000 1.228 155 Y HN -0.384 nan 8.280 nan 0.000 0.451 156 V N 3.240 123.263 119.914 0.182 0.000 2.686 156 V HA 0.209 4.329 4.120 0.000 0.000 0.306 156 V C 0.141 176.255 176.094 0.033 0.000 1.065 156 V CA -0.723 61.630 62.300 0.089 0.000 0.894 156 V CB 1.831 33.681 31.823 0.045 0.000 1.004 156 V HN 0.783 nan 8.190 nan 0.000 0.424 157 V N 2.679 122.560 119.914 -0.055 0.000 2.488 157 V HA 0.316 4.436 4.120 0.000 0.000 0.246 157 V C 0.811 176.790 176.094 -0.193 0.000 1.046 157 V CA 1.726 63.945 62.300 -0.136 0.000 1.053 157 V CB 0.290 31.960 31.823 -0.255 0.000 0.679 157 V HN 0.982 nan 8.190 nan 0.000 0.458 158 A N -0.165 122.545 122.820 -0.183 0.000 2.540 158 A HA 0.595 4.915 4.320 0.000 0.000 0.297 158 A C -1.100 176.477 177.584 -0.012 0.000 1.056 158 A CA -0.671 51.290 52.037 -0.127 0.000 0.700 158 A CB 1.017 19.826 19.000 -0.317 0.000 1.280 158 A HN 0.161 nan 8.150 nan 0.000 0.398 159 N N 1.322 120.044 118.700 0.037 0.000 2.499 159 N HA 0.666 5.406 4.740 0.000 0.000 0.281 159 N C -0.292 175.265 175.510 0.079 0.000 1.098 159 N CA 0.039 53.117 53.050 0.046 0.000 0.979 159 N CB 1.264 39.772 38.487 0.035 0.000 1.121 159 N HN 0.770 nan 8.380 nan 0.000 0.466 160 I N -1.637 118.969 120.570 0.061 0.000 3.042 160 I HA 0.699 4.869 4.170 0.000 0.000 0.310 160 I C -2.676 173.456 176.117 0.026 0.000 1.117 160 I CA -2.454 58.880 61.300 0.057 0.000 1.003 160 I CB 1.959 39.997 38.000 0.064 0.000 1.228 160 I HN 0.170 nan 8.210 nan 0.000 0.443 161 P HA 0.228 nan 4.420 nan 0.000 0.275 161 P C -1.072 176.234 177.300 0.010 0.000 1.266 161 P CA -0.390 62.712 63.100 0.004 0.000 0.793 161 P CB 0.297 31.991 31.700 -0.010 0.000 1.074 162 N N -0.374 118.335 118.700 0.016 0.000 2.968 162 N HA 0.446 5.186 4.740 0.000 0.000 0.271 162 N C -1.038 174.493 175.510 0.035 0.000 1.174 162 N CA -0.020 53.047 53.050 0.029 0.000 1.096 162 N CB -0.436 38.070 38.487 0.032 0.000 1.403 162 N HN 0.374 nan 8.380 nan 0.000 0.522 163 A N 1.343 124.185 122.820 0.036 0.000 2.498 163 A HA 0.483 4.803 4.320 0.000 0.000 0.298 163 A C -1.287 176.349 177.584 0.085 0.000 1.075 163 A CA -0.662 51.408 52.037 0.055 0.000 0.714 163 A CB 0.650 19.659 19.000 0.016 0.000 1.299 163 A HN 0.421 nan 8.150 nan 0.000 0.407 164 F N 2.500 122.437 119.950 -0.022 0.000 2.471 164 F HA 0.443 4.970 4.527 0.000 0.000 0.365 164 F C 0.527 176.322 175.800 -0.009 0.000 1.095 164 F CA 0.119 58.112 58.000 -0.011 0.000 1.174 164 F CB 0.811 39.790 39.000 -0.035 0.000 1.105 164 F HN 0.520 nan 8.300 nan 0.000 0.535 165 V N 6.228 125.920 119.914 -0.369 0.000 2.716 165 V HA 0.728 4.848 4.120 0.000 0.000 0.304 165 V C -0.177 175.759 176.094 -0.263 0.000 1.053 165 V CA -0.854 61.312 62.300 -0.224 0.000 0.984 165 V CB 1.417 33.153 31.823 -0.145 0.000 1.021 165 V HN 0.697 nan 8.190 nan 0.000 0.467 166 I N -0.215 120.309 120.570 -0.076 0.000 3.074 166 I HA 1.053 5.224 4.170 0.000 0.000 0.310 166 I C 0.186 176.340 176.117 0.061 0.000 1.153 166 I CA -0.648 60.668 61.300 0.028 0.000 0.993 166 I CB 1.959 40.024 38.000 0.109 0.000 1.237 166 I HN 1.416 nan 8.210 nan 0.000 0.443 167 G N 1.228 110.112 108.800 0.140 0.000 2.663 167 G HA2 -0.050 3.910 3.960 0.000 0.000 0.686 167 G HA3 -0.050 3.910 3.960 0.000 0.000 0.686 167 G C -0.570 174.453 174.900 0.205 0.000 1.288 167 G CA 0.013 45.216 45.100 0.173 0.000 0.836 167 G HN 1.961 nan 8.290 nan 0.000 0.584 168 Y N -0.332 120.002 120.300 0.057 0.000 3.305 168 Y HA -0.072 4.478 4.550 0.000 0.000 0.212 168 Y C 2.033 177.913 175.900 -0.034 0.000 1.248 168 Y CA 3.305 61.407 58.100 0.004 0.000 1.359 168 Y CB -1.037 37.419 38.460 -0.006 0.000 1.407 168 Y HN 2.813 nan 8.280 nan 0.000 0.572 169 G N -0.937 107.803 108.800 -0.099 0.000 2.279 169 G HA2 -0.291 3.669 3.960 0.000 0.000 0.223 169 G HA3 -0.291 3.669 3.960 0.000 0.000 0.223 169 G C 0.136 175.107 174.900 0.118 0.000 1.015 169 G CA -0.128 44.944 45.100 -0.046 0.000 0.621 169 G HN 0.548 nan 8.290 nan 0.000 0.506 170 L N 2.790 124.074 121.223 0.101 0.000 2.349 170 L HA 0.539 4.879 4.340 0.000 0.000 0.275 170 L C 0.334 177.292 176.870 0.147 0.000 1.115 170 L CA -0.315 54.579 54.840 0.090 0.000 0.820 170 L CB 0.824 42.891 42.059 0.014 0.000 1.135 170 L HN 0.507 nan 8.230 nan 0.000 0.445 171 D N 1.549 122.056 120.400 0.179 0.000 2.497 171 D HA 0.280 4.920 4.640 0.000 0.000 0.243 171 D C -1.424 175.154 176.300 0.463 0.000 1.039 171 D CA -0.495 53.664 54.000 0.266 0.000 1.052 171 D CB 2.284 43.184 40.800 0.166 0.000 1.344 171 D HN 0.314 nan 8.370 nan 0.000 0.553 172 Y N 0.178 120.695 120.300 0.361 0.000 2.322 172 Y HA 0.303 4.853 4.550 0.000 0.000 0.324 172 Y C -0.575 175.417 175.900 0.153 0.000 1.027 172 Y CA -1.068 57.251 58.100 0.365 0.000 1.179 172 Y CB 0.780 39.489 38.460 0.414 0.000 1.136 172 Y HN 0.531 nan 8.280 nan 0.000 0.449 173 D N 4.515 124.531 120.400 -0.640 0.000 2.723 173 D HA -0.229 4.411 4.640 0.000 0.000 0.236 173 D C 0.125 176.240 176.300 -0.308 0.000 1.138 173 D CA 2.041 55.677 54.000 -0.607 0.000 0.676 173 D CB -0.989 39.203 40.800 -1.013 0.000 1.069 173 D HN 0.871 nan 8.370 nan 0.000 0.430 174 D N -1.150 119.159 120.400 -0.152 0.000 2.911 174 D HA -0.192 4.448 4.640 0.000 0.000 0.227 174 D C -0.588 175.631 176.300 -0.136 0.000 1.164 174 D CA 1.710 55.652 54.000 -0.096 0.000 0.782 174 D CB -0.826 39.913 40.800 -0.101 0.000 1.094 174 D HN 0.452 nan 8.370 nan 0.000 0.425 175 T N -1.216 113.232 114.554 -0.177 0.000 2.912 175 T HA 0.480 4.831 4.350 0.000 0.000 0.288 175 T C 0.514 175.081 174.700 -0.222 0.000 1.030 175 T CA -0.276 61.598 62.100 -0.377 0.000 1.020 175 T CB 1.287 69.731 68.868 -0.706 0.000 1.056 175 T HN 0.141 nan 8.240 nan 0.000 0.480 176 Y N -1.150 119.128 120.300 -0.036 0.000 4.907 176 Y HA -0.290 4.260 4.550 0.000 0.000 0.246 176 Y C 1.789 177.729 175.900 0.066 0.000 0.968 176 Y CA 0.235 58.325 58.100 -0.016 0.000 1.961 176 Y CB -1.891 36.528 38.460 -0.068 0.000 1.487 176 Y HN 0.556 nan 8.280 nan 0.000 0.575 177 R N 1.318 121.927 120.500 0.181 0.000 2.148 177 R HA -0.131 4.209 4.340 0.000 0.000 0.227 177 R C 1.901 178.318 176.300 0.195 0.000 1.103 177 R CA 1.421 57.641 56.100 0.200 0.000 0.983 177 R CB -0.237 30.205 30.300 0.238 0.000 0.874 177 R HN 0.628 nan 8.270 nan 0.000 0.451 178 E N 1.546 121.856 120.200 0.183 0.000 2.482 178 E HA -0.062 4.288 4.350 0.000 0.000 0.196 178 E C 0.357 177.070 176.600 0.188 0.000 1.047 178 E CA 0.223 56.727 56.400 0.173 0.000 0.869 178 E CB -0.136 29.648 29.700 0.140 0.000 0.836 178 E HN 0.302 nan 8.360 nan 0.000 0.520 179 L N 1.504 122.869 121.223 0.236 0.000 2.485 179 L HA 0.102 4.442 4.340 0.000 0.000 0.275 179 L C 1.805 178.834 176.870 0.265 0.000 1.207 179 L CA -0.053 54.964 54.840 0.295 0.000 0.855 179 L CB 0.388 42.641 42.059 0.325 0.000 1.114 179 L HN -0.058 nan 8.230 nan 0.000 0.485 180 R N 0.572 121.239 120.500 0.278 0.000 2.236 180 R HA 0.028 4.368 4.340 0.000 0.000 0.208 180 R C -0.213 176.251 176.300 0.273 0.000 1.036 180 R CA 0.466 56.726 56.100 0.267 0.000 1.001 180 R CB 0.060 30.485 30.300 0.208 0.000 0.896 180 R HN 0.685 nan 8.270 nan 0.000 0.464 181 D N -0.102 120.447 120.400 0.248 0.000 2.392 181 D HA 0.322 4.962 4.640 0.000 0.000 0.246 181 D C -0.308 176.054 176.300 0.103 0.000 1.013 181 D CA -0.562 53.530 54.000 0.154 0.000 0.993 181 D CB 1.928 42.816 40.800 0.147 0.000 1.219 181 D HN -0.123 nan 8.370 nan 0.000 0.538 182 I N 1.176 121.781 120.570 0.058 0.000 2.339 182 I HA 0.248 4.418 4.170 0.000 0.000 0.290 182 I C 0.128 176.204 176.117 -0.068 0.000 0.994 182 I CA -0.756 60.568 61.300 0.039 0.000 1.191 182 I CB 1.554 39.624 38.000 0.117 0.000 1.343 182 I HN 0.109 nan 8.210 nan 0.000 0.458 183 V N 4.516 124.355 119.914 -0.124 0.000 3.074 183 V HA 0.642 4.762 4.120 0.000 0.000 0.314 183 V C -0.527 175.491 176.094 -0.127 0.000 1.117 183 V CA -0.736 61.447 62.300 -0.195 0.000 1.014 183 V CB 2.135 33.723 31.823 -0.391 0.000 1.057 183 V HN 0.324 nan 8.190 nan 0.000 0.438 184 V N 3.219 123.060 119.914 -0.122 0.000 2.407 184 V HA 0.387 4.507 4.120 0.000 0.000 0.278 184 V C 0.110 176.183 176.094 -0.035 0.000 1.037 184 V CA -0.404 61.858 62.300 -0.064 0.000 0.900 184 V CB 1.141 32.926 31.823 -0.063 0.000 0.983 184 V HN 0.854 nan 8.190 nan 0.000 0.459 185 L N 6.399 127.644 121.223 0.037 0.000 2.410 185 L HA 0.317 4.657 4.340 0.000 0.000 0.273 185 L C 0.853 177.734 176.870 0.019 0.000 1.152 185 L CA 0.289 55.162 54.840 0.055 0.000 0.855 185 L CB 0.311 42.449 42.059 0.132 0.000 1.129 185 L HN 0.554 nan 8.230 nan 0.000 0.463 186 R N 6.556 127.063 120.500 0.012 0.000 2.488 186 R HA -0.034 4.306 4.340 0.000 0.000 0.317 186 R C -1.524 174.760 176.300 -0.025 0.000 0.941 186 R CA -0.813 55.283 56.100 -0.005 0.000 1.076 186 R CB -0.091 30.215 30.300 0.011 0.000 0.917 186 R HN 0.583 nan 8.270 nan 0.000 0.407 187 P HA -0.275 nan 4.420 nan 0.000 0.217 187 P C 1.340 178.601 177.300 -0.065 0.000 1.151 187 P CA 2.075 65.145 63.100 -0.051 0.000 0.849 187 P CB 0.235 31.917 31.700 -0.031 0.000 0.787 188 E N -0.452 119.726 120.200 -0.038 0.000 2.058 188 E HA -0.196 4.154 4.350 0.000 0.000 0.194 188 E C 2.093 178.671 176.600 -0.036 0.000 0.997 188 E CA 2.017 58.401 56.400 -0.027 0.000 0.801 188 E CB -1.795 27.901 29.700 -0.006 0.000 0.746 188 E HN 0.072 nan 8.360 nan 0.000 0.450 189 V N 0.082 119.977 119.914 -0.031 0.000 2.343 189 V HA -0.207 3.913 4.120 0.000 0.000 0.247 189 V C 2.885 178.884 176.094 -0.158 0.000 1.051 189 V CA 2.526 64.812 62.300 -0.023 0.000 1.036 189 V CB -1.406 30.444 31.823 0.045 0.000 0.654 189 V HN 0.825 nan 8.190 nan 0.000 0.451 190 Y N -0.913 119.204 120.300 -0.306 0.000 2.403 190 Y HA 0.294 4.844 4.550 0.000 0.000 0.291 190 Y C 1.327 177.041 175.900 -0.310 0.000 1.143 190 Y CA 1.312 59.066 58.100 -0.577 0.000 1.257 190 Y CB -0.809 37.294 38.460 -0.594 0.000 0.984 190 Y HN 0.842 nan 8.280 nan 0.000 0.550 191 A N 0.000 122.724 122.820 -0.160 0.000 2.254 191 A HA 0.000 4.320 4.320 0.000 0.000 0.244 191 A CA 0.000 51.988 52.037 -0.081 0.000 0.836 191 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 191 A HN 0.000 nan 8.150 nan 0.000 0.486