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 1gti_1_F DATA FIRST_RESID 1 DATA SEQUENCE PPYTIVYFPV RGRCEAMRML LADQGQSWKE EVVTIDTWMQ GLLKPTXLYG DATA SEQUENCE QLPKFEDGDL TLYQSNAILR HLGRSLGLYG KNQREAAQMD MVNDGVEDLR DATA SEQUENCE GKYVTLIYTN YENGKNDYVK ALPGHLKPFE TLLSQNQGGK AFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHQVLAPGCL DNFPLLSAYV ARLSARPKIK AFLSSPEHVN DATA SEQUENCE RPINGNGKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.138 177.300 -0.270 0.000 1.155 1 P CA 0.000 62.780 63.100 -0.533 0.000 0.800 1 P CB 0.000 31.374 31.700 -0.544 0.000 0.726 2 P HA 0.273 nan 4.420 nan 0.000 0.274 2 P C -1.196 175.946 177.300 -0.263 0.000 1.237 2 P CA -0.102 62.837 63.100 -0.268 0.000 0.793 2 P CB 0.531 32.156 31.700 -0.126 0.000 0.977 3 Y N -0.408 119.872 120.300 -0.034 0.000 2.334 3 Y HA 0.459 5.009 4.550 0.000 0.000 0.328 3 Y C 0.863 176.707 175.900 -0.094 0.000 1.130 3 Y CA -0.170 57.855 58.100 -0.125 0.000 1.163 3 Y CB 1.367 39.896 38.460 0.116 0.000 1.207 3 Y HN 0.234 nan 8.280 nan 0.000 0.471 4 T N 4.456 118.922 114.554 -0.146 0.000 3.032 4 T HA 0.564 4.914 4.350 0.000 0.000 0.312 4 T C -0.816 173.863 174.700 -0.037 0.000 1.078 4 T CA -0.597 61.487 62.100 -0.026 0.000 1.028 4 T CB 0.868 69.696 68.868 -0.066 0.000 1.091 4 T HN 0.354 nan 8.240 nan 0.000 0.457 5 I N 2.732 123.402 120.570 0.166 0.000 2.389 5 I HA 0.499 4.669 4.170 0.000 0.000 0.288 5 I C -0.565 175.641 176.117 0.148 0.000 0.999 5 I CA -1.125 60.286 61.300 0.185 0.000 1.129 5 I CB 1.820 39.930 38.000 0.184 0.000 1.288 5 I HN 0.270 nan 8.210 nan 0.000 0.444 6 V N 7.365 127.341 119.914 0.104 0.000 2.347 6 V HA 0.475 4.595 4.120 0.000 0.000 0.280 6 V C -0.847 175.315 176.094 0.114 0.000 1.021 6 V CA -0.538 61.815 62.300 0.088 0.000 0.847 6 V CB 1.077 32.931 31.823 0.052 0.000 0.990 6 V HN 0.582 nan 8.190 nan 0.000 0.444 7 Y N 4.480 124.713 120.300 -0.113 0.000 2.788 7 Y HA 0.620 5.170 4.550 0.000 0.000 0.335 7 Y C -0.938 174.818 175.900 -0.240 0.000 1.287 7 Y CA -1.876 56.075 58.100 -0.248 0.000 1.068 7 Y CB 1.334 39.743 38.460 -0.085 0.000 1.340 7 Y HN 0.453 nan 8.280 nan 0.000 0.449 8 F N 3.860 123.386 119.950 -0.706 0.000 2.440 8 F HA 0.317 4.844 4.527 0.000 0.000 0.323 8 F C -1.448 174.186 175.800 -0.276 0.000 1.192 8 F CA -1.833 55.854 58.000 -0.521 0.000 1.252 8 F CB 0.032 38.613 39.000 -0.697 0.000 1.214 8 F HN 0.214 nan 8.300 nan 0.000 0.578 9 P HA 0.044 nan 4.420 nan 0.000 0.261 9 P C -0.687 176.665 177.300 0.087 0.000 1.650 9 P CA 0.509 63.663 63.100 0.090 0.000 0.846 9 P CB -0.460 31.285 31.700 0.075 0.000 1.758 10 V N -3.616 116.361 119.914 0.104 0.000 3.102 10 V HA 0.477 4.597 4.120 0.000 0.000 0.312 10 V C 1.409 177.686 176.094 0.305 0.000 1.135 10 V CA -1.211 61.178 62.300 0.147 0.000 1.022 10 V CB 2.317 34.198 31.823 0.096 0.000 1.056 10 V HN -0.166 nan 8.190 nan 0.000 0.436 11 R N 1.375 122.036 120.500 0.270 0.000 2.065 11 R HA 0.262 4.602 4.340 0.000 0.000 0.224 11 R C 1.803 178.313 176.300 0.351 0.000 1.161 11 R CA 1.465 57.743 56.100 0.297 0.000 0.923 11 R CB -1.023 29.416 30.300 0.232 0.000 0.822 11 R HN 1.400 nan 8.270 nan 0.000 0.437 12 G N 1.316 110.302 108.800 0.310 0.000 2.698 12 G HA2 -0.410 3.550 3.960 0.000 0.000 0.337 12 G HA3 -0.410 3.550 3.960 0.000 0.000 0.337 12 G C 0.340 175.340 174.900 0.168 0.000 1.286 12 G CA 0.945 46.234 45.100 0.315 0.000 1.000 12 G HN 0.436 nan 8.290 nan 0.000 0.547 13 R N -0.247 120.309 120.500 0.094 0.000 2.547 13 R HA 0.374 4.714 4.340 0.000 0.000 0.258 13 R C 0.598 176.691 176.300 -0.345 0.000 1.115 13 R CA 0.450 56.478 56.100 -0.120 0.000 1.152 13 R CB -0.445 29.798 30.300 -0.095 0.000 1.221 13 R HN 0.387 nan 8.270 nan 0.000 0.539 14 C N -1.786 117.335 119.300 -0.298 0.000 4.027 14 C HA 0.139 4.599 4.460 0.000 0.000 0.351 14 C C 1.708 176.609 174.990 -0.148 0.000 1.634 14 C CA -0.406 58.420 59.018 -0.319 0.000 1.897 14 C CB 0.635 28.108 27.740 -0.445 0.000 2.949 14 C HN 0.407 nan 8.230 nan 0.000 0.684 15 E N 2.208 122.397 120.200 -0.020 0.000 2.274 15 E HA 0.054 4.404 4.350 0.000 0.000 0.194 15 E C 2.044 178.612 176.600 -0.053 0.000 0.996 15 E CA 1.249 57.691 56.400 0.071 0.000 0.840 15 E CB -0.017 29.799 29.700 0.194 0.000 0.772 15 E HN 0.611 nan 8.360 nan 0.000 0.491 16 A N 0.850 123.605 122.820 -0.108 0.000 1.854 16 A HA -0.155 4.165 4.320 0.000 0.000 0.214 16 A C 2.240 179.649 177.584 -0.292 0.000 1.192 16 A CA 1.827 53.782 52.037 -0.136 0.000 0.611 16 A CB -0.675 18.265 19.000 -0.101 0.000 0.832 16 A HN 0.462 nan 8.150 nan 0.000 0.442 17 M N -1.489 117.887 119.600 -0.374 0.000 2.296 17 M HA -0.030 4.450 4.480 0.000 0.000 0.265 17 M C 1.872 177.736 176.300 -0.726 0.000 1.064 17 M CA 1.656 56.623 55.300 -0.554 0.000 1.109 17 M CB -0.395 31.847 32.600 -0.596 0.000 1.396 17 M HN 0.204 nan 8.290 nan 0.000 0.430 18 R N 0.434 120.531 120.500 -0.670 0.000 2.148 18 R HA 0.117 4.457 4.340 0.000 0.000 0.223 18 R C 2.123 177.785 176.300 -1.063 0.000 1.088 18 R CA 1.424 56.965 56.100 -0.932 0.000 0.985 18 R CB -0.243 29.829 30.300 -0.381 0.000 0.880 18 R HN 0.520 nan 8.270 nan 0.000 0.451 19 M N 0.233 119.349 119.600 -0.807 0.000 2.236 19 M HA -0.086 4.394 4.480 0.000 0.000 0.266 19 M C 2.296 178.229 176.300 -0.612 0.000 1.070 19 M CA 1.140 56.022 55.300 -0.697 0.000 1.137 19 M CB -0.133 32.311 32.600 -0.261 0.000 1.378 19 M HN 0.185 nan 8.290 nan 0.000 0.426 20 L N 0.785 121.505 121.223 -0.838 0.000 1.994 20 L HA -0.234 4.106 4.340 0.000 0.000 0.208 20 L C 2.220 178.677 176.870 -0.688 0.000 1.071 20 L CA 1.499 55.635 54.840 -1.175 0.000 0.745 20 L CB -0.234 41.168 42.059 -1.096 0.000 0.892 20 L HN 0.261 nan 8.230 nan 0.000 0.431 21 L N -0.374 120.466 121.223 -0.638 0.000 2.046 21 L HA -0.201 4.139 4.340 0.000 0.000 0.208 21 L C 2.799 179.615 176.870 -0.090 0.000 1.077 21 L CA 1.152 55.757 54.840 -0.391 0.000 0.747 21 L CB -0.848 40.874 42.059 -0.563 0.000 0.896 21 L HN 0.371 nan 8.230 nan 0.000 0.432 22 A N -0.452 122.292 122.820 -0.126 0.000 1.969 22 A HA -0.247 4.073 4.320 0.000 0.000 0.218 22 A C 1.963 179.552 177.584 0.009 0.000 1.169 22 A CA 1.956 54.038 52.037 0.075 0.000 0.635 22 A CB -0.463 18.504 19.000 -0.054 0.000 0.810 22 A HN 0.380 nan 8.150 nan 0.000 0.445 23 D N -0.888 119.467 120.400 -0.075 0.000 2.234 23 D HA -0.055 4.585 4.640 0.000 0.000 0.205 23 D C 1.329 177.638 176.300 0.015 0.000 0.962 23 D CA 0.710 54.717 54.000 0.011 0.000 0.855 23 D CB 0.019 40.886 40.800 0.113 0.000 0.951 23 D HN 0.269 nan 8.370 nan 0.000 0.500 24 Q N -0.401 119.380 119.800 -0.033 0.000 2.225 24 Q HA 0.264 4.604 4.340 0.000 0.000 0.222 24 Q C 1.193 177.214 176.000 0.036 0.000 0.887 24 Q CA 0.373 56.172 55.803 -0.008 0.000 0.958 24 Q CB 0.361 29.067 28.738 -0.053 0.000 1.058 24 Q HN 0.335 nan 8.270 nan 0.000 0.459 25 G N 0.997 109.830 108.800 0.054 0.000 2.200 25 G HA2 -0.281 3.679 3.960 0.000 0.000 0.267 25 G HA3 -0.281 3.679 3.960 0.000 0.000 0.267 25 G C 0.325 175.290 174.900 0.108 0.000 0.993 25 G CA 0.416 45.560 45.100 0.073 0.000 0.701 25 G HN 0.286 nan 8.290 nan 0.000 0.524 26 Q N 0.166 120.059 119.800 0.154 0.000 2.317 26 Q HA 0.602 4.942 4.340 0.000 0.000 0.229 26 Q C 0.530 176.732 176.000 0.336 0.000 0.984 26 Q CA 0.516 56.471 55.803 0.253 0.000 0.911 26 Q CB 1.560 30.490 28.738 0.319 0.000 1.217 26 Q HN 0.857 nan 8.270 nan 0.000 0.501 27 S N -0.507 115.404 115.700 0.351 0.000 2.536 27 S HA 0.789 5.259 4.470 0.000 0.000 0.287 27 S C -1.227 173.615 174.600 0.404 0.000 1.101 27 S CA -0.942 57.391 58.200 0.222 0.000 0.950 27 S CB 1.043 64.251 63.200 0.014 0.000 1.056 27 S HN 0.647 nan 8.310 nan 0.000 0.481 28 W N 1.040 122.418 121.300 0.130 0.000 3.017 28 W HA 0.772 5.432 4.660 0.000 0.000 0.341 28 W C -1.030 175.542 176.519 0.087 0.000 1.180 28 W CA -1.150 56.282 57.345 0.145 0.000 1.097 28 W CB 1.128 30.692 29.460 0.173 0.000 1.468 28 W HN 0.761 nan 8.180 nan 0.000 0.584 29 K N 1.778 122.327 120.400 0.248 0.000 2.265 29 K HA 0.272 4.592 4.320 0.000 0.000 0.267 29 K C -1.047 175.688 176.600 0.225 0.000 0.994 29 K CA -0.500 55.854 56.287 0.111 0.000 0.860 29 K CB 1.476 34.017 32.500 0.069 0.000 1.099 29 K HN 0.559 nan 8.250 nan 0.000 0.448 30 E N 3.138 123.441 120.200 0.173 0.000 2.194 30 E HA 0.049 4.400 4.350 0.000 0.000 0.284 30 E C -1.341 175.348 176.600 0.148 0.000 1.035 30 E CA -0.044 56.498 56.400 0.237 0.000 0.836 30 E CB 1.067 30.901 29.700 0.225 0.000 1.070 30 E HN 0.518 nan 8.360 nan 0.000 0.401 31 E N 4.023 124.311 120.200 0.146 0.000 2.207 31 E HA 0.268 4.618 4.350 0.000 0.000 0.250 31 E C -1.173 175.486 176.600 0.099 0.000 0.890 31 E CA -0.713 55.747 56.400 0.101 0.000 0.749 31 E CB 0.862 30.609 29.700 0.078 0.000 1.193 31 E HN 0.294 nan 8.360 nan 0.000 0.423 32 V N 3.808 123.778 119.914 0.093 0.000 2.686 32 V HA 0.197 4.317 4.120 0.000 0.000 0.295 32 V C 0.038 176.174 176.094 0.071 0.000 1.055 32 V CA -0.440 61.911 62.300 0.085 0.000 1.050 32 V CB 1.448 33.325 31.823 0.090 0.000 0.984 32 V HN 0.428 nan 8.190 nan 0.000 0.482 33 V N 4.162 124.107 119.914 0.051 0.000 2.419 33 V HA 0.322 4.442 4.120 0.000 0.000 0.287 33 V C 0.377 176.582 176.094 0.184 0.000 1.017 33 V CA -0.522 61.829 62.300 0.086 0.000 0.844 33 V CB 1.962 33.795 31.823 0.018 0.000 1.011 33 V HN 1.083 nan 8.190 nan 0.000 0.429 34 T N 2.128 116.798 114.554 0.193 0.000 2.860 34 T HA 0.399 4.749 4.350 0.000 0.000 0.299 34 T C 1.386 176.256 174.700 0.282 0.000 1.045 34 T CA -0.317 61.903 62.100 0.201 0.000 1.071 34 T CB 0.823 69.767 68.868 0.127 0.000 0.985 34 T HN 0.370 nan 8.240 nan 0.000 0.537 35 I N 0.496 121.175 120.570 0.181 0.000 2.361 35 I HA -0.123 4.047 4.170 0.000 0.000 0.251 35 I C 1.889 178.137 176.117 0.218 0.000 1.133 35 I CA 1.324 62.719 61.300 0.157 0.000 1.413 35 I CB -0.651 37.336 38.000 -0.022 0.000 1.073 35 I HN 0.654 nan 8.210 nan 0.000 0.424 36 D N 0.671 121.162 120.400 0.152 0.000 2.117 36 D HA -0.140 4.500 4.640 0.000 0.000 0.198 36 D C 2.170 178.557 176.300 0.144 0.000 0.982 36 D CA 1.563 55.635 54.000 0.121 0.000 0.828 36 D CB -0.223 40.626 40.800 0.082 0.000 0.967 36 D HN 0.217 nan 8.370 nan 0.000 0.464 37 T N -0.386 114.277 114.554 0.181 0.000 2.867 37 T HA -0.153 4.197 4.350 0.000 0.000 0.268 37 T C 1.497 176.337 174.700 0.233 0.000 1.057 37 T CA 0.457 62.663 62.100 0.176 0.000 1.136 37 T CB -0.321 68.654 68.868 0.179 0.000 0.874 37 T HN 0.381 nan 8.240 nan 0.000 0.466 38 W N 2.395 123.769 121.300 0.123 0.000 2.392 38 W HA -0.135 4.525 4.660 0.000 0.000 0.279 38 W C 1.905 178.482 176.519 0.096 0.000 1.225 38 W CA 1.215 58.651 57.345 0.152 0.000 1.233 38 W CB -0.121 29.512 29.460 0.289 0.000 1.122 38 W HN 0.386 nan 8.180 nan 0.000 0.561 39 M N -0.415 119.229 119.600 0.074 0.000 2.534 39 M HA 0.149 4.629 4.480 0.000 0.000 0.263 39 M C 0.651 176.917 176.300 -0.056 0.000 1.152 39 M CA 0.620 55.895 55.300 -0.043 0.000 1.145 39 M CB -0.430 32.193 32.600 0.038 0.000 1.333 39 M HN -0.290 nan 8.290 nan 0.000 0.477 40 Q N 2.218 122.012 119.800 -0.009 0.000 2.322 40 Q HA 0.634 4.974 4.340 0.000 0.000 0.256 40 Q C -0.868 175.116 176.000 -0.026 0.000 0.960 40 Q CA 0.344 56.140 55.803 -0.012 0.000 0.934 40 Q CB 1.267 30.014 28.738 0.016 0.000 1.200 40 Q HN 0.529 nan 8.270 nan 0.000 0.435 41 G N 3.514 112.287 108.800 -0.046 0.000 2.433 41 G HA2 0.139 4.099 3.960 0.000 0.000 0.306 41 G HA3 0.139 4.099 3.960 0.000 0.000 0.306 41 G C -0.876 173.992 174.900 -0.054 0.000 1.627 41 G CA -0.522 44.549 45.100 -0.048 0.000 0.893 41 G HN 0.560 nan 8.290 nan 0.000 0.648 42 L N 2.191 123.391 121.223 -0.037 0.000 2.071 42 L HA 0.310 4.650 4.340 0.000 0.000 0.201 42 L C 1.720 178.565 176.870 -0.041 0.000 1.076 42 L CA 1.327 56.146 54.840 -0.035 0.000 0.755 42 L CB -0.477 41.569 42.059 -0.022 0.000 0.915 42 L HN 0.697 nan 8.230 nan 0.000 0.445 43 L N -0.709 120.493 121.223 -0.036 0.000 2.451 43 L HA 0.138 4.478 4.340 0.000 0.000 0.272 43 L C 1.091 177.928 176.870 -0.055 0.000 1.258 43 L CA -0.104 54.715 54.840 -0.036 0.000 1.132 43 L CB -0.212 41.835 42.059 -0.020 0.000 1.361 43 L HN 0.094 nan 8.230 nan 0.000 0.438 44 K N 2.018 122.376 120.400 -0.071 0.000 2.098 44 K HA 0.109 4.429 4.320 0.000 0.000 0.203 44 K C -1.079 175.472 176.600 -0.083 0.000 1.051 44 K CA 0.212 56.436 56.287 -0.104 0.000 0.957 44 K CB -0.702 31.730 32.500 -0.115 0.000 0.738 44 K HN 0.594 nan 8.250 nan 0.000 0.447 45 P HA 0.004 nan 4.420 nan 0.000 0.249 45 P C -0.806 176.474 177.300 -0.034 0.000 1.737 45 P CA 0.581 63.653 63.100 -0.046 0.000 1.128 45 P CB -0.022 31.656 31.700 -0.037 0.000 1.942 49 Y N 1.486 121.610 120.300 -0.293 0.000 2.466 49 Y HA 0.572 5.122 4.550 0.000 0.000 0.272 49 Y C 1.761 177.636 175.900 -0.042 0.000 1.169 49 Y CA 0.578 58.605 58.100 -0.121 0.000 1.285 49 Y CB 0.125 38.537 38.460 -0.080 0.000 1.078 49 Y HN 0.466 nan 8.280 nan 0.000 0.523 50 G N -0.196 108.645 108.800 0.069 0.000 2.157 50 G HA2 -0.223 3.737 3.960 0.000 0.000 0.248 50 G HA3 -0.223 3.737 3.960 0.000 0.000 0.248 50 G C 0.165 175.298 174.900 0.389 0.000 0.979 50 G CA 0.145 45.348 45.100 0.172 0.000 0.650 50 G HN 0.398 nan 8.290 nan 0.000 0.529 51 Q N -1.252 118.732 119.800 0.307 0.000 2.873 51 Q HA 0.870 5.210 4.340 0.000 0.000 0.297 51 Q C -0.081 176.047 176.000 0.213 0.000 1.064 51 Q CA -0.978 54.998 55.803 0.288 0.000 0.816 51 Q CB 1.765 30.626 28.738 0.205 0.000 1.481 51 Q HN 0.251 nan 8.270 nan 0.000 0.488 52 L N 0.747 122.021 121.223 0.086 0.000 2.257 52 L HA 0.631 4.971 4.340 0.000 0.000 0.257 52 L C -2.227 174.753 176.870 0.184 0.000 1.033 52 L CA -2.035 52.864 54.840 0.099 0.000 0.835 52 L CB 1.843 43.771 42.059 -0.218 0.000 1.398 52 L HN 0.521 nan 8.230 nan 0.000 0.429 53 P HA 0.176 nan 4.420 nan 0.000 0.277 53 P C -1.632 175.724 177.300 0.093 0.000 1.271 53 P CA -0.488 62.644 63.100 0.052 0.000 0.795 53 P CB 1.235 32.791 31.700 -0.239 0.000 1.101 54 K N 0.604 121.028 120.400 0.039 0.000 2.426 54 K HA 0.434 4.754 4.320 0.000 0.000 0.254 54 K C -1.746 174.835 176.600 -0.032 0.000 0.936 54 K CA -0.633 55.587 56.287 -0.113 0.000 0.801 54 K CB 0.960 33.395 32.500 -0.110 0.000 1.139 54 K HN 0.291 nan 8.250 nan 0.000 0.424 55 F N 2.532 122.330 119.950 -0.255 0.000 2.492 55 F HA 0.415 4.942 4.527 0.000 0.000 0.327 55 F C -0.814 174.898 175.800 -0.147 0.000 1.079 55 F CA -0.495 57.405 58.000 -0.166 0.000 0.967 55 F CB 1.729 40.631 39.000 -0.163 0.000 1.169 55 F HN 0.524 nan 8.300 nan 0.000 0.472 56 E N 3.414 123.168 120.200 -0.744 0.000 2.244 56 E HA 0.151 4.501 4.350 0.000 0.000 0.260 56 E C -1.817 174.436 176.600 -0.579 0.000 0.884 56 E CA -0.696 55.410 56.400 -0.490 0.000 0.777 56 E CB 1.643 31.172 29.700 -0.284 0.000 1.197 56 E HN 0.364 nan 8.360 nan 0.000 0.416 57 D N 2.937 123.180 120.400 -0.262 0.000 2.461 57 D HA 0.328 4.968 4.640 0.000 0.000 0.240 57 D C 0.822 177.104 176.300 -0.030 0.000 1.094 57 D CA 0.417 54.417 54.000 -0.001 0.000 0.868 57 D CB 0.946 41.977 40.800 0.386 0.000 1.062 57 D HN 0.665 nan 8.370 nan 0.000 0.530 58 G N 5.101 113.843 108.800 -0.096 0.000 2.602 58 G HA2 -0.335 3.625 3.960 0.000 0.000 0.310 58 G HA3 -0.335 3.625 3.960 0.000 0.000 0.310 58 G C 0.233 175.091 174.900 -0.070 0.000 1.183 58 G CA 0.726 45.777 45.100 -0.082 0.000 0.979 58 G HN 0.638 nan 8.290 nan 0.000 0.545 59 D N 0.060 120.431 120.400 -0.048 0.000 2.895 59 D HA 0.536 5.176 4.640 0.000 0.000 0.258 59 D C -0.012 176.260 176.300 -0.046 0.000 1.311 59 D CA -0.299 53.673 54.000 -0.047 0.000 0.843 59 D CB 0.884 41.663 40.800 -0.035 0.000 1.055 59 D HN 0.534 nan 8.370 nan 0.000 0.486 60 L N 0.317 121.504 121.223 -0.060 0.000 2.406 60 L HA 0.512 4.852 4.340 0.000 0.000 0.270 60 L C -0.999 175.806 176.870 -0.110 0.000 0.982 60 L CA -0.176 54.620 54.840 -0.073 0.000 0.843 60 L CB 2.038 44.056 42.059 -0.069 0.000 1.225 60 L HN -0.057 nan 8.230 nan 0.000 0.412 61 T N 6.144 120.630 114.554 -0.114 0.000 2.795 61 T HA 0.698 5.048 4.350 0.000 0.000 0.282 61 T C -0.363 174.219 174.700 -0.196 0.000 0.980 61 T CA -0.211 61.787 62.100 -0.170 0.000 1.012 61 T CB 0.797 69.572 68.868 -0.155 0.000 0.936 61 T HN 0.464 nan 8.240 nan 0.000 0.457 62 L N 2.503 123.567 121.223 -0.264 0.000 2.350 62 L HA 0.677 5.017 4.340 0.000 0.000 0.260 62 L C -1.281 175.351 176.870 -0.397 0.000 1.015 62 L CA -1.107 53.605 54.840 -0.213 0.000 0.821 62 L CB 1.953 43.962 42.059 -0.084 0.000 1.370 62 L HN 0.608 nan 8.230 nan 0.000 0.416 63 Y N -0.712 119.613 120.300 0.043 0.000 2.698 63 Y HA 0.491 5.041 4.550 0.000 0.000 0.332 63 Y C -0.737 175.212 175.900 0.082 0.000 1.119 63 Y CA -0.757 57.387 58.100 0.074 0.000 1.109 63 Y CB 1.275 39.791 38.460 0.095 0.000 1.308 63 Y HN 0.416 nan 8.280 nan 0.000 0.499 64 Q N 0.075 120.046 119.800 0.285 0.000 2.867 64 Q HA -0.144 4.196 4.340 0.000 0.000 0.141 64 Q C 0.974 176.993 176.000 0.031 0.000 1.519 64 Q CA 0.646 56.538 55.803 0.148 0.000 0.471 64 Q CB -0.924 27.907 28.738 0.154 0.000 0.652 64 Q HN 0.996 nan 8.270 nan 0.000 0.319 65 S N 1.328 117.017 115.700 -0.018 0.000 2.374 65 S HA -0.215 4.255 4.470 0.000 0.000 0.227 65 S C 1.170 175.704 174.600 -0.111 0.000 1.037 65 S CA 1.578 59.717 58.200 -0.103 0.000 1.024 65 S CB 0.038 63.170 63.200 -0.113 0.000 0.861 65 S HN 0.637 nan 8.310 nan 0.000 0.456 66 N N 2.200 120.866 118.700 -0.056 0.000 2.270 66 N HA 0.138 4.878 4.740 0.000 0.000 0.181 66 N C 1.960 177.424 175.510 -0.077 0.000 1.016 66 N CA 1.181 54.203 53.050 -0.047 0.000 0.870 66 N CB -0.630 37.858 38.487 0.002 0.000 0.979 66 N HN 0.639 nan 8.380 nan 0.000 0.431 67 A N 1.179 123.970 122.820 -0.049 0.000 1.969 67 A HA -0.002 4.318 4.320 0.000 0.000 0.218 67 A C 2.237 179.767 177.584 -0.091 0.000 1.169 67 A CA 0.661 52.673 52.037 -0.041 0.000 0.635 67 A CB -0.423 18.587 19.000 0.017 0.000 0.810 67 A HN 0.160 nan 8.150 nan 0.000 0.445 68 I N -0.541 119.942 120.570 -0.146 0.000 2.286 68 I HA -0.201 3.969 4.170 0.000 0.000 0.245 68 I C 2.326 178.237 176.117 -0.344 0.000 1.104 68 I CA 0.806 61.949 61.300 -0.262 0.000 1.397 68 I CB -0.284 37.479 38.000 -0.395 0.000 1.072 68 I HN 0.273 nan 8.210 nan 0.000 0.417 69 L N 0.323 121.352 121.223 -0.322 0.000 2.017 69 L HA -0.190 4.150 4.340 0.000 0.000 0.208 69 L C 2.774 179.321 176.870 -0.538 0.000 1.073 69 L CA 1.471 56.099 54.840 -0.353 0.000 0.745 69 L CB -0.524 41.434 42.059 -0.169 0.000 0.894 69 L HN 0.187 nan 8.230 nan 0.000 0.432 70 R N -1.299 118.856 120.500 -0.575 0.000 2.148 70 R HA -0.189 4.151 4.340 0.000 0.000 0.227 70 R C 2.222 178.356 176.300 -0.277 0.000 1.103 70 R CA 1.137 56.820 56.100 -0.694 0.000 0.983 70 R CB -0.414 29.666 30.300 -0.367 0.000 0.874 70 R HN 0.404 nan 8.270 nan 0.000 0.451 71 H N 1.148 120.063 119.070 -0.259 0.000 2.299 71 H HA -0.016 4.540 4.556 0.000 0.000 0.302 71 H C 1.851 177.088 175.328 -0.152 0.000 1.078 71 H CA 1.524 57.486 56.048 -0.145 0.000 1.323 71 H CB -0.254 29.444 29.762 -0.108 0.000 1.381 71 H HN 0.028 nan 8.280 nan 0.000 0.498 72 L N -0.433 120.559 121.223 -0.384 0.000 2.191 72 L HA -0.037 4.303 4.340 0.000 0.000 0.212 72 L C 2.678 179.367 176.870 -0.302 0.000 1.103 72 L CA 0.953 55.541 54.840 -0.420 0.000 0.769 72 L CB -0.530 41.245 42.059 -0.473 0.000 0.908 72 L HN 0.488 nan 8.230 nan 0.000 0.438 73 G N -0.509 108.102 108.800 -0.314 0.000 2.448 73 G HA2 -0.157 3.803 3.960 0.000 0.000 0.218 73 G HA3 -0.157 3.803 3.960 0.000 0.000 0.218 73 G C 1.823 176.745 174.900 0.036 0.000 1.135 73 G CA 0.161 45.137 45.100 -0.206 0.000 0.784 73 G HN 0.267 nan 8.290 nan 0.000 0.543 74 R N 0.459 120.968 120.500 0.016 0.000 2.064 74 R HA 0.020 4.360 4.340 0.000 0.000 0.221 74 R C 3.118 179.393 176.300 -0.042 0.000 1.136 74 R CA 1.270 57.394 56.100 0.039 0.000 0.980 74 R CB -0.263 30.044 30.300 0.012 0.000 0.876 74 R HN 0.458 nan 8.270 nan 0.000 0.437 75 S N 0.995 116.610 115.700 -0.142 0.000 2.383 75 S HA -0.052 4.418 4.470 0.000 0.000 0.227 75 S C 1.787 176.351 174.600 -0.062 0.000 1.026 75 S CA 0.912 59.041 58.200 -0.117 0.000 0.981 75 S CB -0.244 62.832 63.200 -0.207 0.000 0.818 75 S HN 0.209 nan 8.310 nan 0.000 0.472 76 L N 1.335 122.512 121.223 -0.077 0.000 2.611 76 L HA 0.348 4.688 4.340 0.000 0.000 0.229 76 L C 1.399 178.259 176.870 -0.016 0.000 1.137 76 L CA 0.137 54.953 54.840 -0.041 0.000 0.901 76 L CB -0.763 41.252 42.059 -0.073 0.000 1.098 76 L HN 0.572 nan 8.230 nan 0.000 0.456 77 G N 1.464 110.265 108.800 0.001 0.000 2.314 77 G HA2 -0.277 3.683 3.960 0.000 0.000 0.292 77 G HA3 -0.277 3.683 3.960 0.000 0.000 0.292 77 G C 0.133 175.061 174.900 0.046 0.000 1.059 77 G CA 0.049 45.167 45.100 0.030 0.000 0.982 77 G HN 0.379 nan 8.290 nan 0.000 0.505 78 L N -0.798 120.470 121.223 0.074 0.000 3.096 78 L HA 0.382 4.723 4.340 0.000 0.000 0.272 78 L C 0.388 177.377 176.870 0.199 0.000 1.311 78 L CA -0.559 54.336 54.840 0.092 0.000 0.943 78 L CB 0.402 42.508 42.059 0.078 0.000 1.348 78 L HN 0.230 nan 8.230 nan 0.000 0.562 79 Y N 0.782 121.144 120.300 0.103 0.000 2.721 79 Y HA 0.519 5.069 4.550 0.000 0.000 0.251 79 Y C 0.944 176.898 175.900 0.091 0.000 1.136 79 Y CA -0.366 57.831 58.100 0.162 0.000 1.142 79 Y CB 0.723 39.238 38.460 0.091 0.000 1.212 79 Y HN 0.298 nan 8.280 nan 0.000 0.565 80 G N 1.442 110.371 108.800 0.215 0.000 2.796 80 G HA2 -0.279 3.681 3.960 0.000 0.000 0.571 80 G HA3 -0.279 3.681 3.960 0.000 0.000 0.571 80 G C 0.511 175.463 174.900 0.088 0.000 1.370 80 G CA -0.096 45.083 45.100 0.130 0.000 0.856 80 G HN 0.422 nan 8.290 nan 0.000 0.538 81 K N -0.501 119.933 120.400 0.057 0.000 2.355 81 K HA 0.323 4.643 4.320 0.000 0.000 0.198 81 K C 0.639 177.255 176.600 0.026 0.000 1.039 81 K CA 0.776 57.085 56.287 0.036 0.000 1.075 81 K CB 0.342 32.858 32.500 0.028 0.000 0.870 81 K HN 1.014 nan 8.250 nan 0.000 0.540 82 N N -0.906 117.813 118.700 0.031 0.000 3.020 82 N HA 0.034 4.775 4.740 0.000 0.000 0.248 82 N C -0.018 175.504 175.510 0.020 0.000 1.480 82 N CA -0.951 52.110 53.050 0.018 0.000 0.874 82 N CB 0.829 39.326 38.487 0.017 0.000 1.433 82 N HN -0.172 nan 8.380 nan 0.000 0.530 83 Q N -0.378 119.426 119.800 0.007 0.000 2.112 83 Q HA -0.192 4.148 4.340 0.000 0.000 0.206 83 Q C 1.669 177.685 176.000 0.027 0.000 0.987 83 Q CA 1.686 57.492 55.803 0.006 0.000 0.858 83 Q CB -0.120 28.617 28.738 -0.001 0.000 0.905 83 Q HN 0.591 nan 8.270 nan 0.000 0.420 84 R N 0.979 121.496 120.500 0.028 0.000 2.083 84 R HA -0.181 4.159 4.340 0.000 0.000 0.237 84 R C 1.832 178.162 176.300 0.049 0.000 1.137 84 R CA 1.744 57.864 56.100 0.033 0.000 0.951 84 R CB 0.013 30.329 30.300 0.026 0.000 0.851 84 R HN 0.287 nan 8.270 nan 0.000 0.434 85 E N -0.440 119.794 120.200 0.056 0.000 2.204 85 E HA -0.151 4.199 4.350 0.000 0.000 0.194 85 E C 1.827 178.503 176.600 0.128 0.000 0.989 85 E CA 0.884 57.328 56.400 0.073 0.000 0.824 85 E CB 0.009 29.749 29.700 0.068 0.000 0.756 85 E HN 0.490 nan 8.360 nan 0.000 0.477 86 A N 1.478 124.388 122.820 0.150 0.000 1.897 86 A HA 0.023 4.343 4.320 0.000 0.000 0.215 86 A C 2.374 180.111 177.584 0.255 0.000 1.181 86 A CA 1.343 53.538 52.037 0.264 0.000 0.620 86 A CB -0.371 18.674 19.000 0.074 0.000 0.821 86 A HN 0.268 nan 8.150 nan 0.000 0.443 87 A N -0.607 122.294 122.820 0.136 0.000 1.898 87 A HA -0.161 4.159 4.320 0.000 0.000 0.216 87 A C 2.089 179.732 177.584 0.098 0.000 1.181 87 A CA 1.500 53.603 52.037 0.110 0.000 0.620 87 A CB -0.516 18.523 19.000 0.065 0.000 0.819 87 A HN 0.623 nan 8.150 nan 0.000 0.442 88 Q N -1.154 118.693 119.800 0.077 0.000 2.224 88 Q HA -0.015 4.325 4.340 0.000 0.000 0.203 88 Q C 2.013 178.030 176.000 0.028 0.000 0.970 88 Q CA 1.281 57.111 55.803 0.046 0.000 0.865 88 Q CB -0.195 28.561 28.738 0.031 0.000 0.922 88 Q HN 0.696 nan 8.270 nan 0.000 0.445 89 M N 0.128 119.754 119.600 0.044 0.000 2.319 89 M HA -0.127 4.353 4.480 0.000 0.000 0.265 89 M C 0.898 177.176 176.300 -0.037 0.000 1.068 89 M CA 0.909 56.167 55.300 -0.069 0.000 1.118 89 M CB 0.227 32.770 32.600 -0.095 0.000 1.395 89 M HN 0.070 nan 8.290 nan 0.000 0.435 90 D N 0.064 120.543 120.400 0.131 0.000 2.137 90 D HA -0.116 4.524 4.640 0.000 0.000 0.202 90 D C 1.814 178.169 176.300 0.090 0.000 0.970 90 D CA 1.036 55.138 54.000 0.170 0.000 0.837 90 D CB -0.186 40.741 40.800 0.211 0.000 0.981 90 D HN 0.331 nan 8.370 nan 0.000 0.475 91 M N 0.465 120.105 119.600 0.067 0.000 2.159 91 M HA -0.156 4.324 4.480 0.000 0.000 0.263 91 M C 1.681 178.010 176.300 0.047 0.000 1.063 91 M CA 1.185 56.514 55.300 0.049 0.000 1.110 91 M CB 0.199 32.821 32.600 0.036 0.000 1.374 91 M HN -0.154 nan 8.290 nan 0.000 0.411 92 V N 0.637 120.568 119.914 0.028 0.000 2.346 92 V HA -0.228 3.892 4.120 0.000 0.000 0.244 92 V C 1.977 178.089 176.094 0.029 0.000 1.037 92 V CA 2.117 64.445 62.300 0.047 0.000 1.029 92 V CB -1.087 30.718 31.823 -0.030 0.000 0.663 92 V HN 0.567 nan 8.190 nan 0.000 0.454 93 N N 0.451 119.125 118.700 -0.043 0.000 2.166 93 N HA -0.191 4.549 4.740 0.000 0.000 0.186 93 N C 1.414 176.947 175.510 0.038 0.000 1.019 93 N CA 1.545 54.575 53.050 -0.034 0.000 0.856 93 N CB -0.150 38.345 38.487 0.013 0.000 0.993 93 N HN 0.419 nan 8.380 nan 0.000 0.426 94 D N -1.090 119.347 120.400 0.063 0.000 2.144 94 D HA -0.014 4.626 4.640 0.000 0.000 0.200 94 D C 1.842 178.190 176.300 0.079 0.000 0.978 94 D CA 1.182 55.222 54.000 0.066 0.000 0.833 94 D CB -0.717 40.120 40.800 0.061 0.000 0.961 94 D HN 0.430 nan 8.370 nan 0.000 0.470 95 G N 0.256 109.124 108.800 0.114 0.000 2.408 95 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 95 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 95 G C 1.783 176.844 174.900 0.268 0.000 1.150 95 G CA 0.555 45.754 45.100 0.166 0.000 0.776 95 G HN 0.227 nan 8.290 nan 0.000 0.542 96 V N 0.799 120.839 119.914 0.210 0.000 2.358 96 V HA -0.134 3.986 4.120 0.000 0.000 0.246 96 V C 2.656 178.777 176.094 0.045 0.000 1.047 96 V CA 2.215 64.549 62.300 0.058 0.000 1.035 96 V CB -0.183 31.558 31.823 -0.135 0.000 0.658 96 V HN 0.462 nan 8.190 nan 0.000 0.452 97 E N 0.676 120.905 120.200 0.049 0.000 2.077 97 E HA -0.220 4.130 4.350 0.000 0.000 0.193 97 E C 1.774 178.411 176.600 0.062 0.000 0.989 97 E CA 1.578 58.005 56.400 0.046 0.000 0.800 97 E CB -0.373 29.352 29.700 0.041 0.000 0.746 97 E HN 0.564 nan 8.360 nan 0.000 0.452 98 D N -0.276 120.164 120.400 0.065 0.000 2.123 98 D HA -0.158 4.482 4.640 0.000 0.000 0.196 98 D C 1.818 178.151 176.300 0.055 0.000 0.992 98 D CA 0.970 55.002 54.000 0.054 0.000 0.833 98 D CB -0.289 40.537 40.800 0.042 0.000 0.954 98 D HN 0.226 nan 8.370 nan 0.000 0.455 99 L N 0.626 121.892 121.223 0.070 0.000 2.156 99 L HA 0.005 4.345 4.340 0.000 0.000 0.208 99 L C 2.126 179.112 176.870 0.195 0.000 1.095 99 L CA 1.377 56.269 54.840 0.088 0.000 0.770 99 L CB -0.316 41.807 42.059 0.108 0.000 0.914 99 L HN -0.142 nan 8.230 nan 0.000 0.439 100 R N -0.897 119.688 120.500 0.142 0.000 2.115 100 R HA -0.070 4.270 4.340 0.000 0.000 0.230 100 R C 2.093 178.526 176.300 0.223 0.000 1.111 100 R CA 1.114 57.321 56.100 0.178 0.000 0.976 100 R CB -0.505 29.845 30.300 0.083 0.000 0.870 100 R HN 0.494 nan 8.270 nan 0.000 0.445 101 G N 0.855 109.748 108.800 0.154 0.000 2.402 101 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 101 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 101 G C 1.170 176.164 174.900 0.157 0.000 1.162 101 G CA 0.549 45.727 45.100 0.129 0.000 0.777 101 G HN 0.295 nan 8.290 nan 0.000 0.539 102 K N -0.721 119.791 120.400 0.187 0.000 2.057 102 K HA -0.078 4.242 4.320 0.000 0.000 0.206 102 K C 2.177 178.929 176.600 0.253 0.000 1.050 102 K CA 1.176 57.600 56.287 0.228 0.000 0.935 102 K CB -0.352 32.300 32.500 0.255 0.000 0.715 102 K HN 0.406 nan 8.250 nan 0.000 0.439 103 Y N 1.514 121.925 120.300 0.185 0.000 2.181 103 Y HA -0.258 4.292 4.550 0.000 0.000 0.288 103 Y C 1.940 177.851 175.900 0.019 0.000 1.146 103 Y CA 1.199 59.309 58.100 0.017 0.000 1.164 103 Y CB -0.182 38.401 38.460 0.206 0.000 0.982 103 Y HN -0.245 nan 8.280 nan 0.000 0.515 104 V N -0.409 119.641 119.914 0.227 0.000 2.407 104 V HA -0.309 3.811 4.120 0.000 0.000 0.248 104 V C 2.249 178.433 176.094 0.151 0.000 1.055 104 V CA 2.359 64.787 62.300 0.214 0.000 1.049 104 V CB -1.099 30.846 31.823 0.202 0.000 0.662 104 V HN 0.485 nan 8.190 nan 0.000 0.455 105 T N 0.441 115.044 114.554 0.082 0.000 2.746 105 T HA -0.174 4.176 4.350 0.000 0.000 0.267 105 T C 1.866 176.573 174.700 0.012 0.000 1.039 105 T CA 1.822 63.959 62.100 0.061 0.000 1.142 105 T CB -0.290 68.616 68.868 0.063 0.000 0.866 105 T HN 0.320 nan 8.240 nan 0.000 0.444 106 L N 1.273 122.438 121.223 -0.097 0.000 1.976 106 L HA -0.025 4.315 4.340 0.000 0.000 0.209 106 L C 2.131 178.913 176.870 -0.147 0.000 1.071 106 L CA 1.628 56.361 54.840 -0.178 0.000 0.746 106 L CB -0.683 41.097 42.059 -0.464 0.000 0.890 106 L HN 0.139 nan 8.230 nan 0.000 0.432 107 I N -0.904 119.479 120.570 -0.312 0.000 2.208 107 I HA -0.320 3.850 4.170 0.000 0.000 0.245 107 I C 2.343 178.206 176.117 -0.422 0.000 1.097 107 I CA 1.826 62.856 61.300 -0.450 0.000 1.363 107 I CB -1.346 36.232 38.000 -0.703 0.000 1.051 107 I HN 0.348 nan 8.210 nan 0.000 0.413 108 Y N 0.477 120.689 120.300 -0.147 0.000 2.509 108 Y HA -0.026 4.524 4.550 0.000 0.000 0.270 108 Y C 2.409 178.276 175.900 -0.055 0.000 1.103 108 Y CA 1.084 59.126 58.100 -0.097 0.000 1.278 108 Y CB -0.171 38.240 38.460 -0.081 0.000 1.087 108 Y HN 0.248 nan 8.280 nan 0.000 0.542 109 T N -4.614 109.995 114.554 0.092 0.000 2.975 109 T HA 0.235 4.585 4.350 0.000 0.000 0.261 109 T C 0.410 175.130 174.700 0.034 0.000 0.984 109 T CA 0.154 62.289 62.100 0.059 0.000 0.911 109 T CB 0.006 68.908 68.868 0.056 0.000 1.127 109 T HN 0.064 nan 8.240 nan 0.000 0.514 110 N N 0.094 118.810 118.700 0.026 0.000 2.609 110 N HA 0.200 4.940 4.740 0.000 0.000 0.251 110 N C -0.408 175.106 175.510 0.007 0.000 1.526 110 N CA -0.465 52.594 53.050 0.015 0.000 0.931 110 N CB -0.127 38.366 38.487 0.010 0.000 1.460 110 N HN 0.174 nan 8.380 nan 0.000 0.526 111 Y N 0.912 121.143 120.300 -0.115 0.000 2.163 111 Y HA 0.014 4.564 4.550 0.000 0.000 0.288 111 Y C 1.667 177.509 175.900 -0.097 0.000 1.136 111 Y CA 1.915 59.928 58.100 -0.145 0.000 1.147 111 Y CB 0.306 38.658 38.460 -0.180 0.000 0.987 111 Y HN 0.236 nan 8.280 nan 0.000 0.509 112 E N 0.084 120.227 120.200 -0.095 0.000 2.031 112 E HA -0.217 4.133 4.350 0.000 0.000 0.193 112 E C 2.003 178.512 176.600 -0.152 0.000 0.994 112 E CA 1.833 58.146 56.400 -0.144 0.000 0.800 112 E CB -0.422 29.258 29.700 -0.035 0.000 0.752 112 E HN 0.489 nan 8.360 nan 0.000 0.447 113 N N -0.935 117.711 118.700 -0.090 0.000 2.368 113 N HA -0.007 4.733 4.740 0.000 0.000 0.176 113 N C 1.596 177.068 175.510 -0.063 0.000 1.021 113 N CA 1.084 54.095 53.050 -0.065 0.000 0.888 113 N CB 0.016 38.484 38.487 -0.031 0.000 0.995 113 N HN 0.153 nan 8.380 nan 0.000 0.437 114 G N 0.196 108.955 108.800 -0.067 0.000 2.551 114 G HA2 -0.162 3.799 3.960 0.000 0.000 0.216 114 G HA3 -0.162 3.799 3.960 0.000 0.000 0.216 114 G C 1.394 176.271 174.900 -0.038 0.000 1.137 114 G CA 0.248 45.329 45.100 -0.031 0.000 0.798 114 G HN 0.301 nan 8.290 nan 0.000 0.536 115 K N 0.743 121.047 120.400 -0.160 0.000 2.059 115 K HA -0.254 4.066 4.320 0.000 0.000 0.212 115 K C 2.272 178.856 176.600 -0.026 0.000 1.050 115 K CA 1.862 58.044 56.287 -0.175 0.000 0.927 115 K CB -0.231 32.014 32.500 -0.425 0.000 0.714 115 K HN 0.298 nan 8.250 nan 0.000 0.447 116 N N 0.730 119.406 118.700 -0.041 0.000 2.104 116 N HA -0.157 4.583 4.740 0.000 0.000 0.190 116 N C 1.020 176.554 175.510 0.041 0.000 1.024 116 N CA 2.131 55.180 53.050 -0.001 0.000 0.853 116 N CB -0.174 38.302 38.487 -0.017 0.000 1.008 116 N HN 0.245 nan 8.380 nan 0.000 0.424 117 D N -1.504 118.927 120.400 0.051 0.000 2.178 117 D HA -0.112 4.528 4.640 0.000 0.000 0.202 117 D C 1.404 177.772 176.300 0.113 0.000 0.974 117 D CA 0.691 54.731 54.000 0.068 0.000 0.841 117 D CB -0.225 40.612 40.800 0.062 0.000 0.953 117 D HN 0.385 nan 8.370 nan 0.000 0.478 118 Y N 1.051 121.363 120.300 0.021 0.000 2.133 118 Y HA -0.195 4.355 4.550 0.000 0.000 0.287 118 Y C 2.112 178.057 175.900 0.074 0.000 1.134 118 Y CA 1.148 59.280 58.100 0.053 0.000 1.133 118 Y CB -0.335 38.138 38.460 0.023 0.000 0.987 118 Y HN -0.188 nan 8.280 nan 0.000 0.502 119 V N 0.934 120.981 119.914 0.222 0.000 2.568 119 V HA -0.304 3.816 4.120 0.000 0.000 0.253 119 V C 2.277 178.409 176.094 0.063 0.000 1.072 119 V CA 2.269 64.653 62.300 0.140 0.000 1.084 119 V CB -0.688 31.215 31.823 0.132 0.000 0.676 119 V HN 0.342 nan 8.190 nan 0.000 0.469 120 K N 0.188 120.615 120.400 0.045 0.000 2.167 120 K HA 0.015 4.335 4.320 0.000 0.000 0.203 120 K C 1.964 178.566 176.600 0.002 0.000 1.052 120 K CA 1.147 57.449 56.287 0.025 0.000 0.956 120 K CB -0.113 32.400 32.500 0.022 0.000 0.735 120 K HN 0.455 nan 8.250 nan 0.000 0.451 121 A N 0.514 123.322 122.820 -0.019 0.000 2.195 121 A HA 0.047 4.367 4.320 0.000 0.000 0.210 121 A C 1.693 179.244 177.584 -0.055 0.000 1.165 121 A CA 0.021 52.027 52.037 -0.052 0.000 0.806 121 A CB -0.168 18.823 19.000 -0.014 0.000 0.847 121 A HN 0.293 nan 8.150 nan 0.000 0.482 122 L N 1.318 122.514 121.223 -0.045 0.000 2.013 122 L HA -0.085 4.255 4.340 0.000 0.000 0.212 122 L C -0.562 176.358 176.870 0.083 0.000 1.073 122 L CA 2.780 57.628 54.840 0.014 0.000 0.753 122 L CB -1.003 41.067 42.059 0.019 0.000 0.890 122 L HN 0.239 nan 8.230 nan 0.000 0.432 123 P HA -0.112 nan 4.420 nan 0.000 0.221 123 P C 1.493 178.878 177.300 0.142 0.000 1.145 123 P CA 1.807 65.059 63.100 0.254 0.000 0.795 123 P CB -0.316 31.538 31.700 0.257 0.000 0.775 124 G N -0.961 107.814 108.800 -0.042 0.000 2.464 124 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 124 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 124 G C 1.153 175.900 174.900 -0.256 0.000 1.138 124 G CA 0.420 45.419 45.100 -0.169 0.000 0.793 124 G HN 0.359 nan 8.290 nan 0.000 0.539 125 H N -0.445 118.573 119.070 -0.086 0.000 2.465 125 H HA 0.268 4.825 4.556 0.000 0.000 0.289 125 H C 2.350 177.551 175.328 -0.212 0.000 1.022 125 H CA 0.283 56.251 56.048 -0.134 0.000 1.340 125 H CB 0.217 29.933 29.762 -0.076 0.000 1.437 125 H HN 0.194 nan 8.280 nan 0.000 0.539 126 L N 0.467 121.634 121.223 -0.093 0.000 2.418 126 L HA -0.046 4.294 4.340 0.000 0.000 0.218 126 L C 2.308 178.905 176.870 -0.456 0.000 1.125 126 L CA 0.566 55.264 54.840 -0.237 0.000 0.835 126 L CB -0.114 41.678 42.059 -0.444 0.000 0.953 126 L HN 0.200 nan 8.230 nan 0.000 0.454 127 K N 0.944 121.139 120.400 -0.342 0.000 2.063 127 K HA -0.179 4.141 4.320 0.000 0.000 0.208 127 K C -0.489 175.996 176.600 -0.191 0.000 1.048 127 K CA 1.488 57.681 56.287 -0.156 0.000 0.928 127 K CB -0.637 31.880 32.500 0.029 0.000 0.713 127 K HN 0.154 nan 8.250 nan 0.000 0.442 128 P HA -0.143 nan 4.420 nan 0.000 0.216 128 P C 0.750 177.853 177.300 -0.328 0.000 1.150 128 P CA 1.246 64.129 63.100 -0.363 0.000 0.837 128 P CB -0.019 31.359 31.700 -0.536 0.000 0.786 129 F N -0.297 119.555 119.950 -0.163 0.000 2.234 129 F HA -0.104 4.423 4.527 0.000 0.000 0.299 129 F C 2.394 178.075 175.800 -0.198 0.000 1.087 129 F CA 1.024 58.902 58.000 -0.203 0.000 1.340 129 F CB -1.347 37.498 39.000 -0.258 0.000 1.031 129 F HN -0.029 nan 8.300 nan 0.000 0.500 130 E N 0.267 120.451 120.200 -0.026 0.000 2.072 130 E HA -0.140 4.210 4.350 0.000 0.000 0.191 130 E C 2.063 178.668 176.600 0.008 0.000 0.985 130 E CA 1.963 58.366 56.400 0.004 0.000 0.801 130 E CB -0.475 29.288 29.700 0.104 0.000 0.750 130 E HN 0.233 nan 8.360 nan 0.000 0.452 131 T N 0.946 115.492 114.554 -0.013 0.000 2.746 131 T HA -0.096 4.254 4.350 0.000 0.000 0.267 131 T C 1.810 176.497 174.700 -0.021 0.000 1.039 131 T CA 1.215 63.306 62.100 -0.016 0.000 1.142 131 T CB -0.243 68.603 68.868 -0.036 0.000 0.866 131 T HN 0.124 nan 8.240 nan 0.000 0.444 132 L N 0.340 121.545 121.223 -0.029 0.000 2.046 132 L HA -0.065 4.275 4.340 0.000 0.000 0.208 132 L C 2.496 179.350 176.870 -0.028 0.000 1.077 132 L CA 1.157 55.984 54.840 -0.022 0.000 0.747 132 L CB -0.560 41.497 42.059 -0.004 0.000 0.896 132 L HN 0.272 nan 8.230 nan 0.000 0.432 133 L N -0.530 120.666 121.223 -0.045 0.000 2.017 133 L HA -0.214 4.126 4.340 0.000 0.000 0.208 133 L C 2.902 179.760 176.870 -0.021 0.000 1.073 133 L CA 1.667 56.476 54.840 -0.052 0.000 0.745 133 L CB -0.616 41.393 42.059 -0.084 0.000 0.894 133 L HN 0.411 nan 8.230 nan 0.000 0.432 134 S N -0.735 114.959 115.700 -0.010 0.000 2.382 134 S HA -0.261 4.209 4.470 0.000 0.000 0.228 134 S C 1.804 176.402 174.600 -0.003 0.000 1.027 134 S CA 1.045 59.244 58.200 -0.001 0.000 0.991 134 S CB -0.459 62.744 63.200 0.005 0.000 0.823 134 S HN 0.491 nan 8.310 nan 0.000 0.469 135 Q N 1.042 120.839 119.800 -0.005 0.000 2.369 135 Q HA 0.122 4.462 4.340 0.000 0.000 0.206 135 Q C 0.224 176.224 176.000 0.001 0.000 0.963 135 Q CA 0.597 56.398 55.803 -0.003 0.000 0.894 135 Q CB -0.186 28.549 28.738 -0.005 0.000 0.965 135 Q HN 0.533 nan 8.270 nan 0.000 0.475 136 N N 0.691 119.391 118.700 0.000 0.000 2.706 136 N HA 0.056 4.796 4.740 0.000 0.000 0.240 136 N C -1.170 174.344 175.510 0.007 0.000 1.039 136 N CA -0.026 53.029 53.050 0.008 0.000 0.888 136 N CB 0.279 38.774 38.487 0.014 0.000 1.128 136 N HN 0.027 nan 8.380 nan 0.000 0.512 137 Q N 1.741 121.545 119.800 0.006 0.000 2.475 137 Q HA -0.188 4.152 4.340 0.000 0.000 0.280 137 Q C 0.605 176.603 176.000 -0.004 0.000 1.234 137 Q CA 0.830 56.635 55.803 0.003 0.000 0.873 137 Q CB -1.801 26.940 28.738 0.005 0.000 1.256 137 Q HN 0.929 nan 8.270 nan 0.000 0.475 138 G N -1.284 107.514 108.800 -0.003 0.000 2.249 138 G HA2 -0.128 3.832 3.960 0.000 0.000 0.273 138 G HA3 -0.128 3.832 3.960 0.000 0.000 0.273 138 G C 0.734 175.631 174.900 -0.005 0.000 1.036 138 G CA 0.736 45.834 45.100 -0.003 0.000 0.824 138 G HN 1.618 nan 8.290 nan 0.000 0.504 139 G N -0.697 108.097 108.800 -0.009 0.000 2.225 139 G HA2 -0.346 3.614 3.960 0.000 0.000 0.267 139 G HA3 -0.346 3.614 3.960 0.000 0.000 0.267 139 G C 1.007 175.896 174.900 -0.018 0.000 1.024 139 G CA 1.450 46.545 45.100 -0.009 0.000 0.784 139 G HN 1.177 nan 8.290 nan 0.000 0.507 140 K N -0.647 119.731 120.400 -0.036 0.000 2.137 140 K HA 0.457 4.777 4.320 0.000 0.000 0.202 140 K C 2.369 178.882 176.600 -0.145 0.000 1.052 140 K CA 1.389 57.636 56.287 -0.067 0.000 0.961 140 K CB -0.083 32.389 32.500 -0.046 0.000 0.741 140 K HN 0.586 nan 8.250 nan 0.000 0.452 141 A N 0.364 123.098 122.820 -0.143 0.000 3.513 141 A HA 0.411 4.731 4.320 0.000 0.000 0.195 141 A C 0.076 177.334 177.584 -0.543 0.000 2.063 141 A CA -0.016 51.848 52.037 -0.289 0.000 1.375 141 A CB -0.247 18.741 19.000 -0.019 0.000 1.204 141 A HN 0.147 nan 8.150 nan 0.000 0.385 142 F N -2.991 116.989 119.950 0.050 0.000 2.679 142 F HA 0.498 5.025 4.527 0.000 0.000 0.341 142 F C 0.971 176.796 175.800 0.043 0.000 1.095 142 F CA -0.576 57.482 58.000 0.096 0.000 1.004 142 F CB 1.014 40.020 39.000 0.010 0.000 1.388 142 F HN 0.279 nan 8.300 nan 0.000 0.505 143 I N 0.622 121.324 120.570 0.221 0.000 2.264 143 I HA -0.075 4.095 4.170 0.000 0.000 0.248 143 I C 0.044 176.166 176.117 0.009 0.000 1.111 143 I CA 1.595 62.888 61.300 -0.013 0.000 1.382 143 I CB -0.016 37.911 38.000 -0.122 0.000 1.060 143 I HN 0.108 nan 8.210 nan 0.000 0.418 144 V N 0.588 120.526 119.914 0.040 0.000 2.612 144 V HA 0.705 4.825 4.120 0.000 0.000 0.301 144 V C 0.192 176.316 176.094 0.050 0.000 1.059 144 V CA -0.259 62.054 62.300 0.022 0.000 0.886 144 V CB 0.600 32.410 31.823 -0.021 0.000 1.007 144 V HN 0.642 nan 8.190 nan 0.000 0.426 145 G N 4.912 113.750 108.800 0.063 0.000 2.568 145 G HA2 -0.177 3.783 3.960 0.000 0.000 0.222 145 G HA3 -0.177 3.783 3.960 0.000 0.000 0.222 145 G C -0.102 174.874 174.900 0.128 0.000 1.321 145 G CA 0.590 45.732 45.100 0.071 0.000 0.893 145 G HN 0.705 nan 8.290 nan 0.000 0.569 146 D N 0.409 120.881 120.400 0.119 0.000 2.455 146 D HA 0.244 4.884 4.640 0.000 0.000 0.228 146 D C 1.219 177.659 176.300 0.233 0.000 1.070 146 D CA 0.654 54.763 54.000 0.181 0.000 0.881 146 D CB 0.377 41.240 40.800 0.105 0.000 1.087 146 D HN 0.522 nan 8.370 nan 0.000 0.498 147 Q N 0.508 120.311 119.800 0.006 0.000 2.248 147 Q HA 0.427 4.767 4.340 0.000 0.000 0.263 147 Q C -0.535 175.013 176.000 -0.752 0.000 1.007 147 Q CA -0.875 54.772 55.803 -0.259 0.000 0.877 147 Q CB 2.713 31.367 28.738 -0.140 0.000 1.315 147 Q HN 0.162 nan 8.270 nan 0.000 0.454 148 I N 1.566 121.419 120.570 -1.195 0.000 2.588 148 I HA 0.032 4.202 4.170 0.000 0.000 0.283 148 I C -0.162 175.670 176.117 -0.475 0.000 1.119 148 I CA 0.469 61.040 61.300 -1.215 0.000 1.419 148 I CB 0.476 37.870 38.000 -1.010 0.000 1.394 148 I HN 0.751 nan 8.210 nan 0.000 0.562 149 S N 5.490 120.971 115.700 -0.366 0.000 2.751 149 S HA 0.373 4.843 4.470 0.000 0.000 0.310 149 S C 0.577 175.155 174.600 -0.036 0.000 1.128 149 S CA -0.673 57.436 58.200 -0.151 0.000 0.931 149 S CB 1.107 64.167 63.200 -0.233 0.000 1.177 149 S HN 0.648 nan 8.310 nan 0.000 0.530 150 F N 0.073 119.991 119.950 -0.053 0.000 2.293 150 F HA 0.250 4.777 4.527 0.000 0.000 0.300 150 F C 2.231 178.016 175.800 -0.024 0.000 1.086 150 F CA 0.661 58.660 58.000 -0.001 0.000 1.375 150 F CB -1.197 37.673 39.000 -0.216 0.000 1.045 150 F HN 0.617 nan 8.300 nan 0.000 0.516 151 A N 0.827 123.027 122.820 -1.034 0.000 1.972 151 A HA -0.167 4.153 4.320 0.000 0.000 0.219 151 A C 2.033 179.415 177.584 -0.337 0.000 1.169 151 A CA 1.834 53.432 52.037 -0.732 0.000 0.635 151 A CB -1.001 17.536 19.000 -0.772 0.000 0.810 151 A HN 0.513 nan 8.150 nan 0.000 0.446 152 D N -1.280 118.951 120.400 -0.281 0.000 2.117 152 D HA -0.146 4.494 4.640 0.000 0.000 0.198 152 D C 1.636 177.813 176.300 -0.205 0.000 0.982 152 D CA 1.445 55.340 54.000 -0.175 0.000 0.828 152 D CB -0.229 40.429 40.800 -0.236 0.000 0.967 152 D HN 0.634 nan 8.370 nan 0.000 0.464 153 Y N 1.317 121.545 120.300 -0.120 0.000 2.242 153 Y HA -0.102 4.448 4.550 0.000 0.000 0.291 153 Y C 2.246 178.072 175.900 -0.123 0.000 1.137 153 Y CA 0.811 58.838 58.100 -0.121 0.000 1.181 153 Y CB -0.570 37.800 38.460 -0.149 0.000 0.989 153 Y HN 0.002 nan 8.280 nan 0.000 0.527 154 N N 0.091 118.798 118.700 0.012 0.000 2.216 154 N HA -0.164 4.576 4.740 0.000 0.000 0.183 154 N C 1.855 177.288 175.510 -0.127 0.000 1.017 154 N CA 0.700 53.715 53.050 -0.058 0.000 0.861 154 N CB -0.110 38.339 38.487 -0.064 0.000 0.986 154 N HN 0.240 nan 8.380 nan 0.000 0.428 155 L N 1.247 122.365 121.223 -0.175 0.000 2.056 155 L HA -0.039 4.301 4.340 0.000 0.000 0.207 155 L C 2.124 178.901 176.870 -0.156 0.000 1.078 155 L CA 1.114 55.790 54.840 -0.274 0.000 0.749 155 L CB -0.833 41.017 42.059 -0.347 0.000 0.901 155 L HN 0.189 nan 8.230 nan 0.000 0.433 156 L N -0.186 121.014 121.223 -0.038 0.000 2.042 156 L HA -0.232 4.108 4.340 0.000 0.000 0.210 156 L C 2.124 178.975 176.870 -0.031 0.000 1.076 156 L CA 2.325 57.163 54.840 -0.005 0.000 0.749 156 L CB -0.906 41.125 42.059 -0.047 0.000 0.893 156 L HN 0.474 nan 8.230 nan 0.000 0.432 157 D N -1.174 119.203 120.400 -0.038 0.000 2.117 157 D HA -0.226 4.414 4.640 0.000 0.000 0.197 157 D C 2.138 178.388 176.300 -0.082 0.000 0.987 157 D CA 1.250 55.235 54.000 -0.026 0.000 0.829 157 D CB -0.109 40.682 40.800 -0.016 0.000 0.961 157 D HN 0.313 nan 8.370 nan 0.000 0.460 158 L N 0.075 121.201 121.223 -0.162 0.000 2.046 158 L HA -0.067 4.273 4.340 0.000 0.000 0.208 158 L C 2.056 178.728 176.870 -0.330 0.000 1.077 158 L CA 1.472 56.140 54.840 -0.287 0.000 0.747 158 L CB -0.332 41.514 42.059 -0.355 0.000 0.896 158 L HN 0.179 nan 8.230 nan 0.000 0.432 159 L N -1.619 119.474 121.223 -0.215 0.000 2.109 159 L HA -0.179 4.161 4.340 0.000 0.000 0.207 159 L C 2.458 179.332 176.870 0.006 0.000 1.086 159 L CA 0.867 55.639 54.840 -0.114 0.000 0.760 159 L CB -0.545 41.475 42.059 -0.064 0.000 0.910 159 L HN 0.279 nan 8.230 nan 0.000 0.437 160 L N 0.374 121.604 121.223 0.010 0.000 2.046 160 L HA -0.212 4.128 4.340 0.000 0.000 0.208 160 L C 2.569 179.488 176.870 0.081 0.000 1.077 160 L CA 1.480 56.354 54.840 0.057 0.000 0.747 160 L CB -0.471 41.628 42.059 0.067 0.000 0.896 160 L HN 0.360 nan 8.230 nan 0.000 0.432 161 I N -3.873 116.733 120.570 0.059 0.000 2.676 161 I HA -0.188 3.983 4.170 0.000 0.000 0.259 161 I C 2.087 178.304 176.117 0.167 0.000 1.194 161 I CA 1.254 62.595 61.300 0.069 0.000 1.473 161 I CB -0.590 37.362 38.000 -0.081 0.000 1.096 161 I HN 0.167 nan 8.210 nan 0.000 0.443 162 H N 1.190 120.253 119.070 -0.011 0.000 2.535 162 H HA 0.094 4.650 4.556 0.000 0.000 0.273 162 H C 1.982 177.384 175.328 0.123 0.000 0.983 162 H CA 0.874 56.980 56.048 0.098 0.000 1.238 162 H CB -0.030 29.790 29.762 0.097 0.000 1.412 162 H HN 0.512 nan 8.280 nan 0.000 0.562 163 Q N -0.423 119.497 119.800 0.200 0.000 2.331 163 Q HA -0.015 4.325 4.340 0.000 0.000 0.203 163 Q C 1.861 177.936 176.000 0.125 0.000 0.944 163 Q CA 0.847 56.739 55.803 0.149 0.000 0.892 163 Q CB 0.515 29.323 28.738 0.117 0.000 0.983 163 Q HN 0.298 nan 8.270 nan 0.000 0.482 164 V N 0.934 120.924 119.914 0.126 0.000 2.535 164 V HA -0.166 3.954 4.120 0.000 0.000 0.246 164 V C 2.036 178.202 176.094 0.121 0.000 1.045 164 V CA 0.894 63.258 62.300 0.107 0.000 1.058 164 V CB -0.308 31.574 31.823 0.099 0.000 0.689 164 V HN 0.376 nan 8.190 nan 0.000 0.461 165 L N 0.639 121.952 121.223 0.151 0.000 2.005 165 L HA 0.141 4.481 4.340 0.000 0.000 0.207 165 L C 1.202 178.152 176.870 0.133 0.000 1.072 165 L CA 2.303 57.237 54.840 0.156 0.000 0.744 165 L CB -0.579 41.583 42.059 0.172 0.000 0.895 165 L HN 0.372 nan 8.230 nan 0.000 0.433 166 A N -0.605 122.300 122.820 0.141 0.000 2.709 166 A HA 0.499 4.819 4.320 0.000 0.000 0.332 166 A C -1.744 175.915 177.584 0.125 0.000 1.241 166 A CA -1.123 50.992 52.037 0.131 0.000 0.782 166 A CB 0.595 19.686 19.000 0.153 0.000 1.109 166 A HN 0.149 nan 8.150 nan 0.000 0.472 167 P HA -0.240 nan 4.420 nan 0.000 0.222 167 P C 1.203 178.557 177.300 0.090 0.000 1.157 167 P CA 2.552 65.704 63.100 0.087 0.000 0.905 167 P CB 0.370 32.110 31.700 0.067 0.000 0.792 168 G N -1.989 106.865 108.800 0.090 0.000 4.222 168 G HA2 0.135 4.095 3.960 0.000 0.000 0.301 168 G HA3 0.135 4.095 3.960 0.000 0.000 0.301 168 G C 0.879 175.850 174.900 0.118 0.000 1.171 168 G CA 0.012 45.166 45.100 0.090 0.000 0.937 168 G HN 0.387 nan 8.290 nan 0.000 0.557 169 C N -1.299 118.094 119.300 0.156 0.000 2.472 169 C HA 0.260 4.720 4.460 0.000 0.000 0.278 169 C C 1.951 177.128 174.990 0.311 0.000 1.447 169 C CA -0.022 59.125 59.018 0.215 0.000 1.773 169 C CB -1.011 26.864 27.740 0.225 0.000 1.793 169 C HN 0.353 nan 8.230 nan 0.000 0.544 170 L N 0.551 121.930 121.223 0.259 0.000 2.640 170 L HA 0.157 4.497 4.340 0.000 0.000 0.230 170 L C 1.666 178.682 176.870 0.243 0.000 1.123 170 L CA 0.216 55.257 54.840 0.334 0.000 0.900 170 L CB -0.410 41.778 42.059 0.215 0.000 1.146 170 L HN 0.144 nan 8.230 nan 0.000 0.484 171 D N 1.009 121.486 120.400 0.129 0.000 2.149 171 D HA -0.179 4.461 4.640 0.000 0.000 0.198 171 D C 1.342 177.611 176.300 -0.052 0.000 0.990 171 D CA 1.371 55.394 54.000 0.039 0.000 0.839 171 D CB -0.126 40.685 40.800 0.019 0.000 0.948 171 D HN 0.237 nan 8.370 nan 0.000 0.460 172 N N -0.785 117.797 118.700 -0.197 0.000 2.449 172 N HA 0.044 4.784 4.740 0.000 0.000 0.191 172 N C -0.671 174.395 175.510 -0.741 0.000 1.161 172 N CA 0.110 52.867 53.050 -0.487 0.000 0.863 172 N CB 0.082 38.177 38.487 -0.653 0.000 0.980 172 N HN 0.074 nan 8.380 nan 0.000 0.458 173 F N -0.912 119.051 119.950 0.021 0.000 2.691 173 F HA 0.376 4.903 4.527 -0.000 0.000 0.371 173 F C -1.780 174.032 175.800 0.021 0.000 1.159 173 F CA -2.274 55.738 58.000 0.020 0.000 1.174 173 F CB 2.019 41.037 39.000 0.030 0.000 1.419 173 F HN -0.146 nan 8.300 nan 0.000 0.514 174 P HA -0.178 nan 4.420 nan 0.000 0.214 174 P C 1.905 179.260 177.300 0.092 0.000 1.163 174 P CA 1.583 64.731 63.100 0.080 0.000 0.889 174 P CB 0.381 32.106 31.700 0.042 0.000 0.790 175 L N -1.583 119.696 121.223 0.095 0.000 2.012 175 L HA -0.181 4.159 4.340 0.000 0.000 0.210 175 L C 2.538 179.464 176.870 0.093 0.000 1.073 175 L CA 1.441 56.325 54.840 0.074 0.000 0.748 175 L CB -1.113 40.975 42.059 0.048 0.000 0.891 175 L HN -0.038 nan 8.230 nan 0.000 0.431 176 L N -0.968 120.316 121.223 0.101 0.000 2.141 176 L HA -0.161 4.179 4.340 0.000 0.000 0.209 176 L C 2.677 179.635 176.870 0.148 0.000 1.094 176 L CA 0.810 55.703 54.840 0.088 0.000 0.763 176 L CB -0.333 41.746 42.059 0.033 0.000 0.908 176 L HN 0.205 nan 8.230 nan 0.000 0.437 177 S N -0.220 115.563 115.700 0.138 0.000 2.371 177 S HA -0.095 4.375 4.470 0.000 0.000 0.224 177 S C 2.144 176.795 174.600 0.085 0.000 1.029 177 S CA 1.122 59.389 58.200 0.112 0.000 0.978 177 S CB -0.126 63.134 63.200 0.100 0.000 0.833 177 S HN 0.499 nan 8.310 nan 0.000 0.466 178 A N 0.241 123.110 122.820 0.080 0.000 1.929 178 A HA -0.014 4.306 4.320 0.000 0.000 0.216 178 A C 1.896 179.504 177.584 0.040 0.000 1.176 178 A CA 1.080 53.144 52.037 0.044 0.000 0.628 178 A CB -0.825 18.194 19.000 0.032 0.000 0.816 178 A HN 0.580 nan 8.150 nan 0.000 0.444 179 Y N 0.721 120.989 120.300 -0.054 0.000 2.181 179 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 179 Y C 2.201 178.054 175.900 -0.078 0.000 1.146 179 Y CA 2.113 60.160 58.100 -0.088 0.000 1.164 179 Y CB -0.216 38.194 38.460 -0.084 0.000 0.982 179 Y HN 0.069 nan 8.280 nan 0.000 0.515 180 V N 0.368 120.300 119.914 0.030 0.000 2.358 180 V HA -0.260 3.860 4.120 0.000 0.000 0.246 180 V C 2.658 178.700 176.094 -0.086 0.000 1.047 180 V CA 1.639 63.909 62.300 -0.051 0.000 1.035 180 V CB -1.493 30.360 31.823 0.051 0.000 0.658 180 V HN 0.560 nan 8.190 nan 0.000 0.452 181 A N -0.033 122.760 122.820 -0.046 0.000 1.930 181 A HA -0.223 4.097 4.320 0.000 0.000 0.217 181 A C 2.391 179.928 177.584 -0.079 0.000 1.175 181 A CA 1.967 53.980 52.037 -0.041 0.000 0.627 181 A CB -0.479 18.512 19.000 -0.016 0.000 0.815 181 A HN 0.482 nan 8.150 nan 0.000 0.443 182 R N -0.943 119.480 120.500 -0.128 0.000 2.061 182 R HA -0.056 4.284 4.340 0.000 0.000 0.230 182 R C 1.814 178.002 176.300 -0.187 0.000 1.140 182 R CA 1.469 57.472 56.100 -0.162 0.000 0.940 182 R CB -0.403 29.767 30.300 -0.216 0.000 0.839 182 R HN 0.376 nan 8.270 nan 0.000 0.429 183 L N 0.528 121.576 121.223 -0.291 0.000 2.191 183 L HA -0.082 4.258 4.340 0.000 0.000 0.212 183 L C 2.203 178.995 176.870 -0.130 0.000 1.103 183 L CA 1.471 56.160 54.840 -0.252 0.000 0.769 183 L CB -0.261 41.544 42.059 -0.422 0.000 0.908 183 L HN 0.132 nan 8.230 nan 0.000 0.438 184 S N -0.969 114.670 115.700 -0.103 0.000 2.461 184 S HA 0.035 4.505 4.470 0.000 0.000 0.228 184 S C 2.110 176.701 174.600 -0.014 0.000 1.005 184 S CA 0.718 58.897 58.200 -0.035 0.000 0.942 184 S CB -0.132 63.057 63.200 -0.018 0.000 0.776 184 S HN 0.467 nan 8.310 nan 0.000 0.514 185 A N 1.636 124.436 122.820 -0.032 0.000 2.066 185 A HA 0.057 4.377 4.320 0.000 0.000 0.218 185 A C 1.044 178.626 177.584 -0.003 0.000 1.157 185 A CA 0.294 52.321 52.037 -0.016 0.000 0.670 185 A CB -0.231 18.751 19.000 -0.029 0.000 0.804 185 A HN 0.378 nan 8.150 nan 0.000 0.453 186 R N 0.835 121.332 120.500 -0.005 0.000 2.480 186 R HA 0.062 4.402 4.340 0.000 0.000 0.303 186 R C -1.425 174.895 176.300 0.035 0.000 0.985 186 R CA -0.758 55.353 56.100 0.017 0.000 1.051 186 R CB 0.185 30.499 30.300 0.024 0.000 0.935 186 R HN 0.308 nan 8.270 nan 0.000 0.410 187 P HA -0.287 nan 4.420 nan 0.000 0.217 187 P C 0.401 177.737 177.300 0.061 0.000 1.158 187 P CA 1.545 64.671 63.100 0.044 0.000 0.887 187 P CB 0.203 31.925 31.700 0.037 0.000 0.792 188 K N -0.319 120.120 120.400 0.066 0.000 2.026 188 K HA -0.051 4.269 4.320 0.000 0.000 0.208 188 K C 2.463 179.130 176.600 0.112 0.000 1.048 188 K CA 1.071 57.407 56.287 0.083 0.000 0.929 188 K CB -0.997 31.546 32.500 0.072 0.000 0.713 188 K HN 0.306 nan 8.250 nan 0.000 0.439 189 I N 1.073 121.703 120.570 0.100 0.000 2.202 189 I HA -0.250 3.920 4.170 0.000 0.000 0.242 189 I C 2.653 178.860 176.117 0.150 0.000 1.091 189 I CA 1.076 62.451 61.300 0.125 0.000 1.368 189 I CB -0.274 37.777 38.000 0.085 0.000 1.058 189 I HN 0.184 nan 8.210 nan 0.000 0.410 190 K N 1.399 121.857 120.400 0.098 0.000 2.074 190 K HA -0.231 4.089 4.320 0.000 0.000 0.209 190 K C 2.163 178.820 176.600 0.094 0.000 1.048 190 K CA 1.675 58.011 56.287 0.081 0.000 0.926 190 K CB -0.115 32.417 32.500 0.054 0.000 0.713 190 K HN 0.322 nan 8.250 nan 0.000 0.444 191 A N 0.348 123.234 122.820 0.109 0.000 1.930 191 A HA -0.147 4.173 4.320 0.000 0.000 0.217 191 A C 1.944 179.612 177.584 0.140 0.000 1.175 191 A CA 1.189 53.291 52.037 0.108 0.000 0.627 191 A CB -0.662 18.401 19.000 0.106 0.000 0.815 191 A HN 0.508 nan 8.150 nan 0.000 0.443 192 F N 0.519 120.485 119.950 0.028 0.000 2.163 192 F HA -0.011 4.516 4.527 0.000 0.000 0.297 192 F C 1.799 177.580 175.800 -0.033 0.000 1.094 192 F CA 1.338 59.344 58.000 0.010 0.000 1.290 192 F CB -0.202 38.795 39.000 -0.005 0.000 1.017 192 F HN 0.108 nan 8.300 nan 0.000 0.483 193 L N -0.652 120.564 121.223 -0.013 0.000 2.362 193 L HA -0.136 4.204 4.340 0.000 0.000 0.219 193 L C 1.447 178.389 176.870 0.119 0.000 1.134 193 L CA 1.046 55.880 54.840 -0.010 0.000 0.807 193 L CB -0.635 41.475 42.059 0.085 0.000 0.927 193 L HN 0.065 nan 8.230 nan 0.000 0.447 194 S N -0.944 114.785 115.700 0.049 0.000 2.602 194 S HA 0.090 4.560 4.470 0.000 0.000 0.240 194 S C 0.622 175.229 174.600 0.012 0.000 0.992 194 S CA -0.377 57.847 58.200 0.041 0.000 0.971 194 S CB 0.256 63.479 63.200 0.038 0.000 0.855 194 S HN 0.408 nan 8.310 nan 0.000 0.481 195 S N 2.170 117.854 115.700 -0.025 0.000 2.554 195 S HA 0.373 4.843 4.470 0.000 0.000 0.278 195 S C -1.601 172.977 174.600 -0.036 0.000 1.242 195 S CA -1.234 56.942 58.200 -0.040 0.000 1.051 195 S CB 1.397 64.548 63.200 -0.082 0.000 0.986 195 S HN 0.011 nan 8.310 nan 0.000 0.502 196 P HA -0.228 nan 4.420 nan 0.000 0.215 196 P C 1.241 178.528 177.300 -0.022 0.000 1.153 196 P CA 1.645 64.732 63.100 -0.022 0.000 0.853 196 P CB -0.105 31.588 31.700 -0.012 0.000 0.788 197 E N -0.717 119.478 120.200 -0.008 0.000 2.265 197 E HA -0.253 4.097 4.350 0.000 0.000 0.196 197 E C 2.036 178.654 176.600 0.030 0.000 0.996 197 E CA 1.073 57.487 56.400 0.023 0.000 0.832 197 E CB -0.861 28.871 29.700 0.054 0.000 0.756 197 E HN 0.354 nan 8.360 nan 0.000 0.491 198 H N 0.768 119.731 119.070 -0.178 0.000 2.388 198 H HA 0.090 4.646 4.556 0.000 0.000 0.304 198 H C 1.930 177.185 175.328 -0.122 0.000 1.049 198 H CA 1.414 57.315 56.048 -0.245 0.000 1.371 198 H CB -0.145 29.248 29.762 -0.614 0.000 1.436 198 H HN 0.024 nan 8.280 nan 0.000 0.544 199 V N 1.503 121.259 119.914 -0.264 0.000 2.295 199 V HA -0.254 3.866 4.120 0.000 0.000 0.246 199 V C 1.771 177.765 176.094 -0.167 0.000 1.049 199 V CA 2.036 64.180 62.300 -0.261 0.000 1.024 199 V CB -0.521 31.228 31.823 -0.123 0.000 0.648 199 V HN 0.541 nan 8.190 nan 0.000 0.447 200 N N 0.100 118.744 118.700 -0.094 0.000 2.520 200 N HA -0.092 4.648 4.740 0.000 0.000 0.185 200 N C 1.103 176.587 175.510 -0.043 0.000 1.068 200 N CA 0.529 53.547 53.050 -0.054 0.000 0.911 200 N CB -0.329 38.143 38.487 -0.025 0.000 0.961 200 N HN 0.465 nan 8.380 nan 0.000 0.446 201 R N 2.094 122.561 120.500 -0.055 0.000 2.221 201 R HA 0.197 4.537 4.340 0.000 0.000 0.327 201 R C -2.493 173.788 176.300 -0.032 0.000 1.033 201 R CA -1.439 54.654 56.100 -0.010 0.000 0.887 201 R CB 0.952 31.281 30.300 0.050 0.000 1.057 201 R HN -0.033 nan 8.270 nan 0.000 0.455 202 P HA 0.038 nan 4.420 nan 0.000 0.274 202 P C 0.715 178.034 177.300 0.031 0.000 1.231 202 P CA -0.105 62.989 63.100 -0.010 0.000 0.790 202 P CB 0.987 32.676 31.700 -0.017 0.000 0.951 203 I N 1.204 121.794 120.570 0.032 0.000 2.113 203 I HA -0.221 3.949 4.170 0.000 0.000 0.238 203 I C 1.113 177.306 176.117 0.126 0.000 1.070 203 I CA 1.641 62.995 61.300 0.091 0.000 1.332 203 I CB -0.482 37.578 38.000 0.101 0.000 1.044 203 I HN 0.451 nan 8.210 nan 0.000 0.402 204 N N -0.530 118.207 118.700 0.061 0.000 2.525 204 N HA 0.385 5.125 4.740 0.000 0.000 0.288 204 N C 0.359 175.865 175.510 -0.006 0.000 1.242 204 N CA -0.289 52.795 53.050 0.056 0.000 0.905 204 N CB 1.147 39.574 38.487 -0.100 0.000 1.258 204 N HN 0.050 nan 8.380 nan 0.000 0.551 205 G N -0.324 108.496 108.800 0.033 0.000 3.518 205 G HA2 0.012 3.972 3.960 0.000 0.000 0.273 205 G HA3 0.012 3.972 3.960 0.000 0.000 0.273 205 G C 0.093 174.934 174.900 -0.098 0.000 1.199 205 G CA -0.166 44.913 45.100 -0.035 0.000 0.899 205 G HN 0.710 nan 8.290 nan 0.000 0.533 206 N N -1.754 116.822 118.700 -0.207 0.000 2.193 206 N HA 0.147 4.887 4.740 0.000 0.000 0.236 206 N C 1.274 176.641 175.510 -0.238 0.000 1.347 206 N CA 0.262 53.172 53.050 -0.233 0.000 0.812 206 N CB -0.045 38.240 38.487 -0.337 0.000 1.297 206 N HN 0.337 nan 8.380 nan 0.000 0.499 207 G N 0.666 109.344 108.800 -0.204 0.000 2.212 207 G HA2 -0.349 3.611 3.960 0.000 0.000 0.266 207 G HA3 -0.349 3.611 3.960 0.000 0.000 0.266 207 G C -0.315 174.434 174.900 -0.252 0.000 0.978 207 G CA 0.670 45.661 45.100 -0.181 0.000 0.632 207 G HN 0.496 nan 8.290 nan 0.000 0.537 208 K N 1.144 121.304 120.400 -0.400 0.000 2.201 208 K HA 0.541 4.861 4.320 0.000 0.000 0.278 208 K C 0.583 176.885 176.600 -0.496 0.000 1.027 208 K CA -0.101 55.811 56.287 -0.626 0.000 0.909 208 K CB 0.888 32.768 32.500 -1.034 0.000 1.062 208 K HN 0.712 nan 8.250 nan 0.000 0.465 209 Q N 0.000 119.580 119.800 -0.367 0.000 2.315 209 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 209 Q CA 0.000 55.731 55.803 -0.120 0.000 1.022 209 Q CB 0.000 28.718 28.738 -0.033 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481