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 2p5t_1_D DATA FIRST_RESID 1 DATA SEQUENCE MEIQDYTDSE FKHALARNLR SLTRGKKSSK QPIAILLGGQ SGAGKTTIHR DATA SEQUENCE IKQKEFQGNI VIIDGDSFRS QHPHYLELQQ EYGKDSVEYT KDFAGKMVES DATA SEQUENCE LVTKLSSLGY NLLIEGTLRT VDVPKKTAQL LKNKGYEVQL ALIATKPELS DATA SEQUENCE YLSTLIRYEE LYIINPNQXX XXPKEHHDFI VNHLVDNTRK LEELAIFERI DATA SEQUENCE QIYQRDRSCV YDSKENTTSA ADVLQELFFG EWSQVEKEML QVGEKRLNEL DATA SEQUENCE L 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 E N 2.658 122.856 120.200 -0.003 0.000 2.371 2 E HA 0.318 4.671 4.350 0.004 0.000 0.257 2 E C 1.093 177.667 176.600 -0.044 0.000 1.134 2 E CA -0.307 56.096 56.400 0.005 0.000 0.919 2 E CB 1.191 30.914 29.700 0.039 0.000 1.025 2 E HN 0.738 nan 8.360 nan 0.000 0.438 3 I N 0.651 121.202 120.570 -0.032 0.000 3.001 3 I HA -0.211 3.962 4.170 0.004 0.000 0.268 3 I C 1.988 178.026 176.117 -0.132 0.000 1.267 3 I CA 0.786 62.028 61.300 -0.098 0.000 1.472 3 I CB -0.110 37.875 38.000 -0.025 0.000 1.089 3 I HN 0.345 nan 8.210 nan 0.000 0.468 4 Q N -0.052 119.761 119.800 0.022 0.000 2.217 4 Q HA 0.089 4.432 4.340 0.004 0.000 0.217 4 Q C -0.562 175.642 176.000 0.340 0.000 0.844 4 Q CA 0.037 55.982 55.803 0.238 0.000 0.957 4 Q CB 0.125 29.003 28.738 0.234 0.000 1.127 4 Q HN 0.251 nan 8.270 nan 0.000 0.503 5 D N 3.101 123.557 120.400 0.094 0.000 2.402 5 D HA 0.132 4.775 4.640 0.004 0.000 0.235 5 D C -0.514 175.816 176.300 0.049 0.000 1.226 5 D CA -0.160 53.849 54.000 0.016 0.000 0.918 5 D CB -0.386 40.393 40.800 -0.036 0.000 1.043 5 D HN 0.263 nan 8.370 nan 0.000 0.506 6 Y N -0.392 119.989 120.300 0.135 0.000 2.309 6 Y HA 0.404 4.957 4.550 0.005 0.000 0.327 6 Y C 0.768 176.758 175.900 0.149 0.000 1.172 6 Y CA -1.162 57.038 58.100 0.166 0.000 1.280 6 Y CB 0.130 38.699 38.460 0.183 0.000 1.234 6 Y HN -0.039 nan 8.280 nan 0.000 0.512 7 T N 2.111 116.830 114.554 0.275 0.000 2.900 7 T HA -0.056 4.297 4.350 0.004 0.000 0.307 7 T C 0.701 175.563 174.700 0.271 0.000 1.065 7 T CA 0.102 62.312 62.100 0.184 0.000 1.105 7 T CB 0.745 69.706 68.868 0.156 0.000 0.979 7 T HN 0.881 nan 8.240 nan 0.000 0.544 8 D N 1.464 121.968 120.400 0.173 0.000 2.123 8 D HA -0.163 4.480 4.640 0.004 0.000 0.196 8 D C 2.288 178.731 176.300 0.239 0.000 0.992 8 D CA 1.905 56.027 54.000 0.204 0.000 0.833 8 D CB -0.290 40.572 40.800 0.103 0.000 0.954 8 D HN 0.546 nan 8.370 nan 0.000 0.455 9 S N -0.331 115.471 115.700 0.171 0.000 2.383 9 S HA -0.205 4.267 4.470 0.004 0.000 0.229 9 S C 1.944 176.652 174.600 0.181 0.000 1.030 9 S CA 1.249 59.536 58.200 0.144 0.000 1.002 9 S CB -0.568 62.687 63.200 0.091 0.000 0.829 9 S HN 0.387 nan 8.310 nan 0.000 0.467 10 E N 0.057 120.387 120.200 0.216 0.000 2.072 10 E HA -0.058 4.294 4.350 0.004 0.000 0.191 10 E C 1.770 178.557 176.600 0.311 0.000 0.985 10 E CA 1.288 57.828 56.400 0.234 0.000 0.801 10 E CB -0.290 29.558 29.700 0.247 0.000 0.750 10 E HN 0.684 nan 8.360 nan 0.000 0.452 11 F N 1.950 122.045 119.950 0.242 0.000 2.146 11 F HA -0.128 4.401 4.527 0.003 0.000 0.298 11 F C 2.016 177.832 175.800 0.026 0.000 1.096 11 F CA 1.331 59.396 58.000 0.108 0.000 1.275 11 F CB 0.190 39.247 39.000 0.094 0.000 1.008 11 F HN -0.200 nan 8.300 nan 0.000 0.480 12 K N -0.951 119.548 120.400 0.164 0.000 2.097 12 K HA -0.237 4.085 4.320 0.004 0.000 0.205 12 K C 1.995 178.580 176.600 -0.025 0.000 1.050 12 K CA 1.559 57.875 56.287 0.048 0.000 0.938 12 K CB -0.659 31.913 32.500 0.119 0.000 0.718 12 K HN 0.391 nan 8.250 nan 0.000 0.442 13 H N 1.056 120.103 119.070 -0.039 0.000 2.390 13 H HA -0.125 4.434 4.556 0.006 0.000 0.298 13 H C 1.754 177.026 175.328 -0.094 0.000 1.106 13 H CA 1.934 57.955 56.048 -0.045 0.000 1.297 13 H CB -0.005 29.752 29.762 -0.008 0.000 1.375 13 H HN 0.228 nan 8.280 nan 0.000 0.509 14 A N 0.503 123.226 122.820 -0.161 0.000 1.854 14 A HA -0.066 4.256 4.320 0.004 0.000 0.214 14 A C 2.363 179.726 177.584 -0.368 0.000 1.192 14 A CA 1.267 53.156 52.037 -0.247 0.000 0.611 14 A CB -1.012 17.924 19.000 -0.108 0.000 0.832 14 A HN 0.448 nan 8.150 nan 0.000 0.442 15 L N 0.148 121.070 121.223 -0.502 0.000 2.051 15 L HA -0.212 4.130 4.340 0.004 0.000 0.214 15 L C 2.650 179.350 176.870 -0.284 0.000 1.076 15 L CA 2.294 56.862 54.840 -0.454 0.000 0.758 15 L CB -1.022 40.779 42.059 -0.429 0.000 0.890 15 L HN 0.405 nan 8.230 nan 0.000 0.433 16 A N 0.421 123.101 122.820 -0.234 0.000 1.865 16 A HA -0.265 4.058 4.320 0.004 0.000 0.217 16 A C 2.324 179.792 177.584 -0.193 0.000 1.191 16 A CA 2.184 54.114 52.037 -0.179 0.000 0.623 16 A CB -0.640 18.269 19.000 -0.151 0.000 0.826 16 A HN 0.664 nan 8.150 nan 0.000 0.444 17 R N -0.188 120.161 120.500 -0.253 0.000 2.236 17 R HA 0.092 4.435 4.340 0.004 0.000 0.208 17 R C 1.428 177.633 176.300 -0.158 0.000 1.036 17 R CA 1.498 57.473 56.100 -0.208 0.000 1.001 17 R CB -0.649 29.497 30.300 -0.257 0.000 0.896 17 R HN 0.617 nan 8.270 nan 0.000 0.464 18 N N 0.643 119.232 118.700 -0.185 0.000 2.148 18 N HA -0.073 4.670 4.740 0.004 0.000 0.186 18 N C 1.463 176.885 175.510 -0.146 0.000 1.031 18 N CA 0.769 53.728 53.050 -0.151 0.000 0.848 18 N CB -0.089 38.240 38.487 -0.264 0.000 1.005 18 N HN 0.044 nan 8.380 nan 0.000 0.427 19 L N 1.846 122.965 121.223 -0.173 0.000 2.129 19 L HA -0.129 4.214 4.340 0.004 0.000 0.212 19 L C 2.158 178.947 176.870 -0.134 0.000 1.087 19 L CA 1.559 56.309 54.840 -0.151 0.000 0.757 19 L CB -0.369 41.612 42.059 -0.129 0.000 0.896 19 L HN 0.108 nan 8.230 nan 0.000 0.434 20 R N -1.534 118.896 120.500 -0.115 0.000 2.055 20 R HA -0.090 4.253 4.340 0.004 0.000 0.226 20 R C 2.338 178.584 176.300 -0.090 0.000 1.135 20 R CA 1.353 57.398 56.100 -0.091 0.000 0.959 20 R CB -0.272 29.981 30.300 -0.079 0.000 0.854 20 R HN 0.367 nan 8.270 nan 0.000 0.431 21 S N 0.977 116.627 115.700 -0.084 0.000 2.353 21 S HA -0.115 4.357 4.470 0.004 0.000 0.222 21 S C 1.839 176.390 174.600 -0.082 0.000 1.035 21 S CA 1.389 59.548 58.200 -0.067 0.000 1.025 21 S CB -0.177 62.996 63.200 -0.045 0.000 0.902 21 S HN 0.280 nan 8.310 nan 0.000 0.440 22 L N 0.483 121.644 121.223 -0.103 0.000 2.291 22 L HA -0.039 4.304 4.340 0.004 0.000 0.214 22 L C 2.475 179.209 176.870 -0.226 0.000 1.120 22 L CA 0.884 55.646 54.840 -0.130 0.000 0.799 22 L CB -0.630 41.361 42.059 -0.114 0.000 0.925 22 L HN 0.282 nan 8.230 nan 0.000 0.446 23 T N -1.333 113.062 114.554 -0.265 0.000 2.851 23 T HA -0.096 4.257 4.350 0.004 0.000 0.262 23 T C 1.083 175.688 174.700 -0.159 0.000 1.043 23 T CA 0.018 61.895 62.100 -0.371 0.000 1.140 23 T CB -0.106 68.569 68.868 -0.321 0.000 0.872 23 T HN 0.170 nan 8.240 nan 0.000 0.446 24 R N 1.310 121.754 120.500 -0.093 0.000 2.614 24 R HA 0.121 4.464 4.340 0.004 0.000 0.335 24 R C 0.965 177.249 176.300 -0.026 0.000 0.859 24 R CA 1.039 57.115 56.100 -0.041 0.000 1.123 24 R CB -0.610 29.667 30.300 -0.038 0.000 0.887 24 R HN 0.506 nan 8.270 nan 0.000 0.407 25 G N 2.982 111.786 108.800 0.006 0.000 2.144 25 G HA2 -0.246 3.717 3.960 0.004 0.000 0.218 25 G HA3 -0.246 3.717 3.960 0.004 0.000 0.218 25 G C -0.518 174.410 174.900 0.047 0.000 0.988 25 G CA 0.213 45.324 45.100 0.019 0.000 0.659 25 G HN 0.551 nan 8.290 nan 0.000 0.522 26 K N 0.337 120.787 120.400 0.083 0.000 2.427 26 K HA 0.639 4.961 4.320 0.004 0.000 0.252 26 K C -0.090 176.687 176.600 0.295 0.000 0.931 26 K CA -0.643 55.749 56.287 0.176 0.000 0.793 26 K CB 1.761 34.364 32.500 0.171 0.000 1.211 26 K HN 0.226 nan 8.250 nan 0.000 0.426 27 K N 0.702 121.221 120.400 0.199 0.000 2.118 27 K HA 0.555 4.878 4.320 0.004 0.000 0.254 27 K C -0.374 176.216 176.600 -0.017 0.000 0.961 27 K CA -0.908 55.435 56.287 0.093 0.000 0.876 27 K CB 1.676 34.201 32.500 0.042 0.000 1.077 27 K HN 0.718 nan 8.250 nan 0.000 0.440 28 S N -0.323 115.226 115.700 -0.252 0.000 2.704 28 S HA 0.654 5.127 4.470 0.004 0.000 0.305 28 S C -0.335 174.146 174.600 -0.198 0.000 1.107 28 S CA -0.805 57.171 58.200 -0.372 0.000 0.993 28 S CB 1.533 64.255 63.200 -0.798 0.000 1.110 28 S HN 0.659 nan 8.310 nan 0.000 0.534 29 S N -0.184 115.412 115.700 -0.173 0.000 2.732 29 S HA 0.545 5.018 4.470 0.004 0.000 0.293 29 S C -0.400 174.118 174.600 -0.136 0.000 1.159 29 S CA -1.129 56.996 58.200 -0.124 0.000 0.847 29 S CB 1.188 64.338 63.200 -0.084 0.000 1.169 29 S HN 0.674 nan 8.310 nan 0.000 0.501 30 K N 0.425 120.764 120.400 -0.101 0.000 2.520 30 K HA 0.229 4.552 4.320 0.004 0.000 0.205 30 K C -0.175 176.365 176.600 -0.101 0.000 1.035 30 K CA 0.146 56.377 56.287 -0.093 0.000 1.188 30 K CB 0.039 32.503 32.500 -0.060 0.000 0.894 30 K HN 0.474 nan 8.250 nan 0.000 0.497 31 Q N 1.144 120.872 119.800 -0.120 0.000 2.903 31 Q HA 0.173 4.516 4.340 0.004 0.000 0.342 31 Q C -2.677 173.237 176.000 -0.144 0.000 0.808 31 Q CA -1.273 54.464 55.803 -0.109 0.000 1.004 31 Q CB 1.714 30.415 28.738 -0.062 0.000 1.470 31 Q HN 0.137 nan 8.270 nan 0.000 0.387 32 P HA 0.454 nan 4.420 nan 0.000 0.290 32 P C -0.413 176.699 177.300 -0.314 0.000 1.275 32 P CA -0.530 62.336 63.100 -0.391 0.000 0.841 32 P CB 1.377 32.570 31.700 -0.846 0.000 1.042 33 I N 1.376 121.943 120.570 -0.004 0.000 2.493 33 I HA 0.624 4.797 4.170 0.004 0.000 0.298 33 I C 0.094 176.391 176.117 0.301 0.000 0.998 33 I CA -0.670 60.748 61.300 0.198 0.000 1.137 33 I CB 1.779 39.981 38.000 0.337 0.000 1.310 33 I HN 0.363 nan 8.210 nan 0.000 0.445 34 A N 7.054 130.093 122.820 0.365 0.000 2.343 34 A HA 0.894 5.217 4.320 0.004 0.000 0.308 34 A C -0.802 176.891 177.584 0.183 0.000 1.092 34 A CA -0.434 51.763 52.037 0.266 0.000 0.751 34 A CB 0.641 19.790 19.000 0.248 0.000 1.203 34 A HN 0.615 nan 8.150 nan 0.000 0.452 35 I N 3.394 124.025 120.570 0.102 0.000 2.382 35 I HA 0.332 4.504 4.170 0.004 0.000 0.286 35 I C -0.567 175.581 176.117 0.052 0.000 1.002 35 I CA -0.357 60.992 61.300 0.081 0.000 1.135 35 I CB 1.467 39.512 38.000 0.075 0.000 1.288 35 I HN 0.461 nan 8.210 nan 0.000 0.448 36 L N 6.160 127.400 121.223 0.029 0.000 2.334 36 L HA 0.499 4.842 4.340 0.004 0.000 0.277 36 L C -0.116 176.745 176.870 -0.015 0.000 1.075 36 L CA -0.680 54.176 54.840 0.027 0.000 0.804 36 L CB 1.292 43.397 42.059 0.077 0.000 1.174 36 L HN 0.440 nan 8.230 nan 0.000 0.438 37 L N 1.743 122.981 121.223 0.026 0.000 2.357 37 L HA 0.645 4.987 4.340 0.004 0.000 0.273 37 L C 0.452 177.331 176.870 0.016 0.000 1.080 37 L CA -0.200 54.654 54.840 0.022 0.000 0.803 37 L CB 1.652 43.739 42.059 0.047 0.000 1.174 37 L HN 0.722 nan 8.230 nan 0.000 0.443 38 G N 0.279 109.083 108.800 0.007 0.000 2.672 38 G HA2 0.728 4.691 3.960 0.004 0.000 0.292 38 G HA3 0.728 4.691 3.960 0.004 0.000 0.292 38 G C -0.785 174.132 174.900 0.028 0.000 1.375 38 G CA -0.263 44.851 45.100 0.023 0.000 0.890 38 G HN 0.928 nan 8.290 nan 0.000 0.476 39 G N -0.893 107.937 108.800 0.051 0.000 2.525 39 G HA2 0.219 4.182 3.960 0.004 0.000 0.685 39 G HA3 0.219 4.182 3.960 0.004 0.000 0.685 39 G C -0.378 174.533 174.900 0.018 0.000 1.285 39 G CA -0.764 44.371 45.100 0.059 0.000 0.849 39 G HN 0.787 nan 8.290 nan 0.000 0.653 40 Q N 0.375 120.166 119.800 -0.015 0.000 2.414 40 Q HA 0.242 4.584 4.340 0.004 0.000 0.288 40 Q C 2.039 177.975 176.000 -0.105 0.000 1.086 40 Q CA 0.554 56.309 55.803 -0.081 0.000 0.943 40 Q CB 0.523 29.148 28.738 -0.188 0.000 1.282 40 Q HN 1.045 nan 8.270 nan 0.000 0.438 41 S N 0.957 116.573 115.700 -0.140 0.000 2.370 41 S HA -0.160 4.313 4.470 0.004 0.000 0.226 41 S C 1.665 176.130 174.600 -0.226 0.000 1.033 41 S CA 1.004 59.075 58.200 -0.216 0.000 1.011 41 S CB -0.460 62.429 63.200 -0.519 0.000 0.852 41 S HN 0.845 nan 8.310 nan 0.000 0.457 42 G N 0.529 109.191 108.800 -0.231 0.000 2.920 42 G HA2 0.398 4.360 3.960 0.004 0.000 0.208 42 G HA3 0.398 4.360 3.960 0.004 0.000 0.208 42 G C 1.348 176.157 174.900 -0.151 0.000 1.159 42 G CA 0.391 45.387 45.100 -0.174 0.000 0.784 42 G HN 0.683 nan 8.290 nan 0.000 0.535 43 A N 0.305 123.034 122.820 -0.151 0.000 1.908 43 A HA 0.390 4.713 4.320 0.004 0.000 0.218 43 A C 1.794 179.316 177.584 -0.104 0.000 1.181 43 A CA 1.792 53.751 52.037 -0.130 0.000 0.627 43 A CB -0.448 18.497 19.000 -0.092 0.000 0.818 43 A HN 1.597 nan 8.150 nan 0.000 0.445 44 G N -0.678 108.060 108.800 -0.103 0.000 2.678 44 G HA2 -0.027 3.935 3.960 0.004 0.000 0.175 44 G HA3 -0.027 3.935 3.960 0.004 0.000 0.175 44 G C 0.276 175.097 174.900 -0.131 0.000 1.078 44 G CA 0.451 45.490 45.100 -0.102 0.000 0.864 44 G HN 0.746 nan 8.290 nan 0.000 0.521 45 K N -1.066 119.234 120.400 -0.167 0.000 2.209 45 K HA -0.072 4.250 4.320 0.004 0.000 0.204 45 K C 1.971 178.284 176.600 -0.479 0.000 1.048 45 K CA 1.984 58.110 56.287 -0.269 0.000 0.940 45 K CB -0.313 32.038 32.500 -0.249 0.000 0.729 45 K HN 0.238 nan 8.250 nan 0.000 0.451 46 T N 0.551 114.892 114.554 -0.354 0.000 2.962 46 T HA -0.091 4.261 4.350 0.004 0.000 0.270 46 T C 1.680 176.275 174.700 -0.176 0.000 1.088 46 T CA 1.567 63.490 62.100 -0.295 0.000 1.127 46 T CB -0.458 68.347 68.868 -0.104 0.000 0.883 46 T HN 0.353 nan 8.240 nan 0.000 0.493 47 T N 2.267 116.725 114.554 -0.160 0.000 2.746 47 T HA 0.043 4.396 4.350 0.004 0.000 0.267 47 T C 1.933 176.543 174.700 -0.149 0.000 1.039 47 T CA 0.921 62.951 62.100 -0.117 0.000 1.142 47 T CB -0.348 68.465 68.868 -0.092 0.000 0.866 47 T HN 0.405 nan 8.240 nan 0.000 0.444 48 I N 0.207 120.666 120.570 -0.185 0.000 2.286 48 I HA -0.140 4.032 4.170 0.004 0.000 0.245 48 I C 2.473 178.562 176.117 -0.048 0.000 1.104 48 I CA 1.011 62.198 61.300 -0.189 0.000 1.397 48 I CB -0.492 37.428 38.000 -0.133 0.000 1.072 48 I HN 0.232 nan 8.210 nan 0.000 0.417 49 H N 1.376 120.395 119.070 -0.085 0.000 2.357 49 H HA -0.161 4.398 4.556 0.004 0.000 0.296 49 H C 2.418 177.708 175.328 -0.064 0.000 1.108 49 H CA 1.451 57.458 56.048 -0.067 0.000 1.273 49 H CB -0.457 29.272 29.762 -0.054 0.000 1.367 49 H HN 0.298 nan 8.280 nan 0.000 0.498 50 R N -0.189 120.343 120.500 0.052 0.000 2.062 50 R HA -0.041 4.302 4.340 0.004 0.000 0.231 50 R C 2.661 178.945 176.300 -0.026 0.000 1.136 50 R CA 1.321 57.423 56.100 0.004 0.000 0.948 50 R CB -0.323 29.966 30.300 -0.019 0.000 0.845 50 R HN 0.228 nan 8.270 nan 0.000 0.430 51 I N 1.041 121.552 120.570 -0.097 0.000 2.163 51 I HA -0.315 3.857 4.170 0.004 0.000 0.243 51 I C 2.181 178.271 176.117 -0.045 0.000 1.085 51 I CA 1.383 62.595 61.300 -0.147 0.000 1.347 51 I CB -0.133 37.611 38.000 -0.427 0.000 1.044 51 I HN 0.053 nan 8.210 nan 0.000 0.408 52 K N -0.027 120.370 120.400 -0.005 0.000 2.228 52 K HA -0.123 4.199 4.320 0.004 0.000 0.202 52 K C 2.040 178.762 176.600 0.202 0.000 1.051 52 K CA 0.915 57.292 56.287 0.149 0.000 0.960 52 K CB -0.249 32.314 32.500 0.105 0.000 0.743 52 K HN 0.228 nan 8.250 nan 0.000 0.458 53 Q N 1.533 121.385 119.800 0.086 0.000 2.083 53 Q HA -0.076 4.267 4.340 0.004 0.000 0.198 53 Q C 1.984 178.044 176.000 0.100 0.000 0.969 53 Q CA 1.619 57.467 55.803 0.075 0.000 0.838 53 Q CB 0.042 28.792 28.738 0.020 0.000 0.900 53 Q HN 0.202 nan 8.270 nan 0.000 0.436 54 K N 0.116 120.558 120.400 0.069 0.000 2.002 54 K HA -0.209 4.113 4.320 0.004 0.000 0.209 54 K C 2.018 178.658 176.600 0.067 0.000 1.048 54 K CA 1.661 57.979 56.287 0.052 0.000 0.930 54 K CB -0.205 32.309 32.500 0.022 0.000 0.714 54 K HN 0.264 nan 8.250 nan 0.000 0.438 55 E N -0.810 119.439 120.200 0.082 0.000 2.160 55 E HA -0.188 4.164 4.350 0.004 0.000 0.195 55 E C 1.167 177.747 176.600 -0.033 0.000 0.991 55 E CA 1.233 57.652 56.400 0.032 0.000 0.810 55 E CB -0.002 29.729 29.700 0.052 0.000 0.742 55 E HN 0.321 nan 8.360 nan 0.000 0.466 56 F N 0.515 120.468 119.950 0.005 0.000 2.727 56 F HA 0.178 4.708 4.527 0.005 0.000 0.302 56 F C 0.222 176.028 175.800 0.010 0.000 1.097 56 F CA 0.224 58.231 58.000 0.012 0.000 1.330 56 F CB 0.312 39.324 39.000 0.019 0.000 1.084 56 F HN -0.113 nan 8.300 nan 0.000 0.578 57 Q N 0.400 120.283 119.800 0.138 0.000 2.443 57 Q HA -0.246 4.096 4.340 0.004 0.000 0.337 57 Q C 1.337 177.394 176.000 0.094 0.000 1.401 57 Q CA 0.479 56.332 55.803 0.083 0.000 0.943 57 Q CB -1.680 27.084 28.738 0.044 0.000 1.177 57 Q HN 0.713 nan 8.270 nan 0.000 0.394 58 G N 0.221 109.079 108.800 0.098 0.000 2.212 58 G HA2 -0.372 3.591 3.960 0.004 0.000 0.266 58 G HA3 -0.372 3.591 3.960 0.004 0.000 0.266 58 G C 0.384 175.330 174.900 0.077 0.000 0.978 58 G CA 0.409 45.549 45.100 0.067 0.000 0.632 58 G HN 0.490 nan 8.290 nan 0.000 0.537 59 N N 0.204 118.984 118.700 0.134 0.000 2.320 59 N HA 0.392 5.134 4.740 0.004 0.000 0.237 59 N C 0.096 175.675 175.510 0.115 0.000 1.129 59 N CA -0.140 52.996 53.050 0.143 0.000 0.854 59 N CB -0.160 38.428 38.487 0.168 0.000 1.083 59 N HN 0.638 nan 8.380 nan 0.000 0.504 60 I N -0.217 120.348 120.570 -0.010 0.000 2.648 60 I HA 0.360 4.533 4.170 0.004 0.000 0.304 60 I C -0.758 175.284 176.117 -0.125 0.000 1.009 60 I CA -0.883 60.294 61.300 -0.206 0.000 1.114 60 I CB 1.990 39.639 38.000 -0.585 0.000 1.293 60 I HN -0.314 nan 8.210 nan 0.000 0.449 61 V N 7.645 127.488 119.914 -0.118 0.000 2.311 61 V HA 0.305 4.427 4.120 0.004 0.000 0.275 61 V C 0.039 176.060 176.094 -0.122 0.000 1.022 61 V CA -0.679 61.559 62.300 -0.104 0.000 0.830 61 V CB 0.906 32.676 31.823 -0.089 0.000 1.012 61 V HN 0.363 nan 8.190 nan 0.000 0.452 62 I N 6.224 126.698 120.570 -0.159 0.000 2.452 62 I HA 0.293 4.466 4.170 0.004 0.000 0.287 62 I C 0.158 176.188 176.117 -0.146 0.000 1.079 62 I CA 0.038 61.204 61.300 -0.223 0.000 1.387 62 I CB 0.678 38.441 38.000 -0.396 0.000 1.404 62 I HN 0.424 nan 8.210 nan 0.000 0.522 63 I N 5.768 126.286 120.570 -0.086 0.000 2.330 63 I HA 0.187 4.360 4.170 0.004 0.000 0.286 63 I C -0.323 175.790 176.117 -0.007 0.000 1.025 63 I CA -0.291 61.019 61.300 0.017 0.000 1.197 63 I CB 1.069 39.119 38.000 0.083 0.000 1.358 63 I HN 0.403 nan 8.210 nan 0.000 0.467 64 D N 4.780 125.110 120.400 -0.117 0.000 2.473 64 D HA 0.274 4.917 4.640 0.004 0.000 0.226 64 D C 1.268 177.410 176.300 -0.264 0.000 1.089 64 D CA -0.044 53.862 54.000 -0.156 0.000 0.883 64 D CB 1.713 42.403 40.800 -0.183 0.000 1.029 64 D HN 0.620 nan 8.370 nan 0.000 0.517 65 G N 2.656 111.437 108.800 -0.033 0.000 2.545 65 G HA2 -0.307 3.655 3.960 0.004 0.000 0.222 65 G HA3 -0.307 3.655 3.960 0.004 0.000 0.222 65 G C 1.092 175.995 174.900 0.004 0.000 1.126 65 G CA 0.717 45.865 45.100 0.079 0.000 0.754 65 G HN 0.490 nan 8.290 nan 0.000 0.583 66 D N 0.315 120.681 120.400 -0.057 0.000 2.317 66 D HA 0.008 4.651 4.640 0.004 0.000 0.211 66 D C 2.611 178.823 176.300 -0.147 0.000 0.966 66 D CA 0.603 54.583 54.000 -0.032 0.000 0.876 66 D CB -0.019 40.790 40.800 0.015 0.000 0.927 66 D HN 0.245 nan 8.370 nan 0.000 0.519 67 S N 0.592 116.066 115.700 -0.377 0.000 2.402 67 S HA -0.144 4.329 4.470 0.004 0.000 0.233 67 S C 1.349 175.703 174.600 -0.410 0.000 1.030 67 S CA 0.922 58.822 58.200 -0.500 0.000 1.003 67 S CB -0.183 62.539 63.200 -0.797 0.000 0.813 67 S HN 0.253 nan 8.310 nan 0.000 0.477 68 F N 1.121 121.090 119.950 0.032 0.000 2.776 68 F HA 0.280 4.809 4.527 0.004 0.000 0.300 68 F C 1.961 177.826 175.800 0.109 0.000 1.116 68 F CA -0.441 57.607 58.000 0.080 0.000 1.375 68 F CB -0.442 38.644 39.000 0.142 0.000 1.109 68 F HN 0.015 nan 8.300 nan 0.000 0.585 69 R N 0.448 121.061 120.500 0.188 0.000 2.081 69 R HA -0.120 4.223 4.340 0.004 0.000 0.235 69 R C 2.006 178.278 176.300 -0.046 0.000 1.131 69 R CA 1.679 57.879 56.100 0.166 0.000 0.960 69 R CB -0.996 29.409 30.300 0.175 0.000 0.856 69 R HN 0.297 nan 8.270 nan 0.000 0.436 70 S N 0.699 116.187 115.700 -0.353 0.000 2.603 70 S HA -0.067 4.406 4.470 0.004 0.000 0.229 70 S C 1.538 175.814 174.600 -0.541 0.000 0.972 70 S CA 0.554 58.136 58.200 -1.029 0.000 0.935 70 S CB 0.108 62.786 63.200 -0.870 0.000 0.769 70 S HN 0.332 nan 8.310 nan 0.000 0.536 71 Q N 0.277 119.929 119.800 -0.248 0.000 2.360 71 Q HA 0.167 4.510 4.340 0.004 0.000 0.202 71 Q C 0.095 175.806 176.000 -0.481 0.000 0.915 71 Q CA -0.157 55.531 55.803 -0.193 0.000 0.943 71 Q CB 0.071 28.832 28.738 0.039 0.000 1.064 71 Q HN 0.774 nan 8.270 nan 0.000 0.511 72 H N 0.942 119.588 119.070 -0.707 0.000 3.034 72 H HA -0.024 4.534 4.556 0.004 0.000 0.324 72 H C -1.789 173.347 175.328 -0.320 0.000 1.015 72 H CA -1.051 54.474 56.048 -0.871 0.000 1.429 72 H CB 1.030 30.591 29.762 -0.334 0.000 1.429 72 H HN -0.055 nan 8.280 nan 0.000 0.585 73 P HA -0.091 nan 4.420 nan 0.000 0.242 73 P C -0.275 176.959 177.300 -0.110 0.000 1.198 73 P CA 1.346 64.367 63.100 -0.133 0.000 0.756 73 P CB 0.259 31.915 31.700 -0.073 0.000 0.911 74 H N -4.924 114.371 119.070 0.375 0.000 3.480 74 H HA 0.111 4.669 4.556 0.003 0.000 0.257 74 H C 0.981 176.434 175.328 0.207 0.000 1.196 74 H CA -0.363 55.860 56.048 0.291 0.000 1.100 74 H CB 0.039 29.984 29.762 0.306 0.000 1.683 74 H HN 0.029 nan 8.280 nan 0.000 0.702 75 Y N 2.594 123.013 120.300 0.199 0.000 2.108 75 Y HA -0.377 4.176 4.550 0.004 0.000 0.274 75 Y C 2.062 177.980 175.900 0.030 0.000 1.229 75 Y CA 2.005 60.133 58.100 0.047 0.000 1.129 75 Y CB -0.586 37.890 38.460 0.026 0.000 0.946 75 Y HN 0.143 nan 8.280 nan 0.000 0.509 76 L N -0.554 120.692 121.223 0.039 0.000 1.994 76 L HA -0.227 4.116 4.340 0.004 0.000 0.208 76 L C 2.350 179.161 176.870 -0.099 0.000 1.071 76 L CA 1.855 56.658 54.840 -0.062 0.000 0.745 76 L CB -0.650 41.434 42.059 0.042 0.000 0.892 76 L HN 0.174 nan 8.230 nan 0.000 0.431 77 E N 0.295 120.486 120.200 -0.016 0.000 2.160 77 E HA -0.191 4.161 4.350 0.004 0.000 0.195 77 E C 2.208 178.761 176.600 -0.078 0.000 0.991 77 E CA 1.031 57.419 56.400 -0.019 0.000 0.810 77 E CB -0.280 29.462 29.700 0.071 0.000 0.742 77 E HN 0.399 nan 8.360 nan 0.000 0.466 78 L N 0.023 121.192 121.223 -0.091 0.000 2.156 78 L HA -0.147 4.195 4.340 0.004 0.000 0.208 78 L C 2.533 179.324 176.870 -0.131 0.000 1.095 78 L CA 0.961 55.747 54.840 -0.091 0.000 0.770 78 L CB -0.174 41.797 42.059 -0.147 0.000 0.914 78 L HN 0.162 nan 8.230 nan 0.000 0.439 79 Q N 0.068 119.703 119.800 -0.275 0.000 2.079 79 Q HA -0.215 4.128 4.340 0.004 0.000 0.200 79 Q C 1.904 177.812 176.000 -0.154 0.000 0.974 79 Q CA 1.348 56.990 55.803 -0.270 0.000 0.840 79 Q CB 0.140 28.636 28.738 -0.402 0.000 0.898 79 Q HN 0.340 nan 8.270 nan 0.000 0.430 80 Q N -0.552 119.157 119.800 -0.150 0.000 2.242 80 Q HA 0.007 4.349 4.340 0.004 0.000 0.246 80 Q C -0.066 175.824 176.000 -0.184 0.000 0.883 80 Q CA 0.109 55.834 55.803 -0.130 0.000 0.984 80 Q CB 0.529 29.208 28.738 -0.099 0.000 1.096 80 Q HN 0.235 nan 8.270 nan 0.000 0.452 81 E N -1.737 118.306 120.200 -0.263 0.000 2.576 81 E HA 0.071 4.423 4.350 0.004 0.000 0.214 81 E C -0.354 175.782 176.600 -0.772 0.000 0.859 81 E CA 0.392 56.475 56.400 -0.529 0.000 1.399 81 E CB 0.635 29.941 29.700 -0.657 0.000 1.374 81 E HN 0.298 nan 8.360 nan 0.000 0.718 82 Y N -1.609 118.611 120.300 -0.134 0.000 2.666 82 Y HA 0.395 4.947 4.550 0.003 0.000 0.260 82 Y C 1.287 177.168 175.900 -0.031 0.000 1.089 82 Y CA 0.050 58.098 58.100 -0.087 0.000 1.246 82 Y CB 1.165 39.547 38.460 -0.129 0.000 1.353 82 Y HN 0.139 nan 8.280 nan 0.000 0.558 83 G N 1.642 110.474 108.800 0.053 0.000 2.793 83 G HA2 -0.445 3.518 3.960 0.004 0.000 0.334 83 G HA3 -0.445 3.518 3.960 0.004 0.000 0.334 83 G C 1.372 176.316 174.900 0.073 0.000 1.186 83 G CA 1.291 46.418 45.100 0.045 0.000 0.960 83 G HN 0.345 nan 8.290 nan 0.000 0.562 84 K N 0.862 121.329 120.400 0.112 0.000 2.361 84 K HA 0.129 4.451 4.320 0.004 0.000 0.196 84 K C 1.402 178.088 176.600 0.144 0.000 1.039 84 K CA 0.770 57.134 56.287 0.129 0.000 1.001 84 K CB 0.178 32.772 32.500 0.156 0.000 0.795 84 K HN 0.396 nan 8.250 nan 0.000 0.495 85 D N 0.738 121.239 120.400 0.168 0.000 2.355 85 D HA -0.064 4.579 4.640 0.004 0.000 0.218 85 D C 1.761 178.173 176.300 0.188 0.000 1.004 85 D CA 0.607 54.712 54.000 0.174 0.000 0.880 85 D CB 0.186 41.112 40.800 0.210 0.000 0.911 85 D HN 0.105 nan 8.370 nan 0.000 0.528 86 S N 0.294 116.097 115.700 0.173 0.000 2.407 86 S HA -0.207 4.266 4.470 0.004 0.000 0.235 86 S C 2.202 176.885 174.600 0.138 0.000 1.036 86 S CA 0.985 59.253 58.200 0.114 0.000 1.013 86 S CB -0.856 62.347 63.200 0.005 0.000 0.820 86 S HN 0.104 nan 8.310 nan 0.000 0.476 87 V N 2.280 122.269 119.914 0.124 0.000 2.278 87 V HA -0.238 3.884 4.120 0.004 0.000 0.251 87 V C 2.799 178.935 176.094 0.069 0.000 1.062 87 V CA 2.425 64.790 62.300 0.108 0.000 1.038 87 V CB -0.800 31.078 31.823 0.091 0.000 0.646 87 V HN 0.615 nan 8.190 nan 0.000 0.447 88 E N -1.712 118.498 120.200 0.017 0.000 2.472 88 E HA -0.154 4.198 4.350 0.004 0.000 0.200 88 E C 1.550 177.972 176.600 -0.297 0.000 1.046 88 E CA 0.806 57.118 56.400 -0.147 0.000 0.871 88 E CB 0.060 29.615 29.700 -0.242 0.000 0.806 88 E HN 0.836 nan 8.360 nan 0.000 0.533 89 Y N -2.354 117.874 120.300 -0.120 0.000 2.430 89 Y HA 0.092 4.644 4.550 0.004 0.000 0.248 89 Y C 2.212 178.107 175.900 -0.009 0.000 1.108 89 Y CA 0.240 58.274 58.100 -0.110 0.000 1.264 89 Y CB 0.831 39.145 38.460 -0.243 0.000 1.172 89 Y HN -0.074 nan 8.280 nan 0.000 0.520 90 T N -0.430 114.220 114.554 0.160 0.000 3.023 90 T HA -0.005 4.348 4.350 0.004 0.000 0.249 90 T C 1.730 176.600 174.700 0.282 0.000 1.050 90 T CA 0.666 62.887 62.100 0.201 0.000 1.088 90 T CB 0.127 69.096 68.868 0.169 0.000 0.946 90 T HN 0.233 nan 8.240 nan 0.000 0.480 91 K N 1.521 122.039 120.400 0.198 0.000 2.211 91 K HA -0.084 4.239 4.320 0.004 0.000 0.204 91 K C 1.708 178.440 176.600 0.221 0.000 1.047 91 K CA 1.552 57.952 56.287 0.189 0.000 0.935 91 K CB -0.592 31.974 32.500 0.110 0.000 0.728 91 K HN 0.174 nan 8.250 nan 0.000 0.452 92 D N 0.068 120.612 120.400 0.241 0.000 2.104 92 D HA -0.190 4.452 4.640 0.004 0.000 0.194 92 D C 1.479 177.995 176.300 0.359 0.000 0.994 92 D CA 0.968 55.128 54.000 0.268 0.000 0.830 92 D CB -0.200 40.774 40.800 0.290 0.000 0.959 92 D HN 0.264 nan 8.370 nan 0.000 0.452 93 F N 0.856 120.983 119.950 0.296 0.000 2.098 93 F HA 0.020 4.549 4.527 0.003 0.000 0.294 93 F C 2.187 178.113 175.800 0.211 0.000 1.107 93 F CA 1.741 59.822 58.000 0.135 0.000 1.234 93 F CB -0.663 38.339 39.000 0.003 0.000 1.002 93 F HN -0.005 nan 8.300 nan 0.000 0.472 94 A N 0.421 123.571 122.820 0.550 0.000 1.883 94 A HA -0.085 4.238 4.320 0.004 0.000 0.217 94 A C 2.480 180.238 177.584 0.290 0.000 1.186 94 A CA 1.862 54.175 52.037 0.461 0.000 0.624 94 A CB -1.849 17.382 19.000 0.385 0.000 0.822 94 A HN 0.535 nan 8.150 nan 0.000 0.444 95 G N -0.603 108.326 108.800 0.215 0.000 2.421 95 G HA2 -0.279 3.684 3.960 0.004 0.000 0.216 95 G HA3 -0.279 3.684 3.960 0.004 0.000 0.216 95 G C 1.650 176.609 174.900 0.099 0.000 1.171 95 G CA 1.188 46.375 45.100 0.145 0.000 0.775 95 G HN 0.561 nan 8.290 nan 0.000 0.543 96 K N -0.659 119.781 120.400 0.066 0.000 2.160 96 K HA -0.126 4.197 4.320 0.004 0.000 0.206 96 K C 2.426 179.115 176.600 0.148 0.000 1.047 96 K CA 1.555 57.844 56.287 0.004 0.000 0.930 96 K CB -0.169 32.200 32.500 -0.219 0.000 0.720 96 K HN 0.319 nan 8.250 nan 0.000 0.450 97 M N 0.201 119.857 119.600 0.093 0.000 2.175 97 M HA -0.108 4.375 4.480 0.004 0.000 0.264 97 M C 1.610 177.798 176.300 -0.186 0.000 1.063 97 M CA 1.336 56.524 55.300 -0.185 0.000 1.119 97 M CB 0.095 32.399 32.600 -0.494 0.000 1.377 97 M HN -0.046 nan 8.290 nan 0.000 0.415 98 V N 0.706 120.622 119.914 0.002 0.000 2.283 98 V HA -0.210 3.913 4.120 0.004 0.000 0.243 98 V C 2.316 178.425 176.094 0.024 0.000 1.039 98 V CA 1.909 64.248 62.300 0.067 0.000 1.016 98 V CB -1.040 30.880 31.823 0.163 0.000 0.650 98 V HN 0.439 nan 8.190 nan 0.000 0.449 99 E N 0.345 120.564 120.200 0.031 0.000 2.097 99 E HA -0.228 4.124 4.350 0.004 0.000 0.196 99 E C 2.359 178.960 176.600 0.001 0.000 1.000 99 E CA 1.738 58.147 56.400 0.016 0.000 0.804 99 E CB -0.601 29.107 29.700 0.013 0.000 0.740 99 E HN 0.518 nan 8.360 nan 0.000 0.454 100 S N 0.965 116.667 115.700 0.003 0.000 2.348 100 S HA -0.069 4.404 4.470 0.004 0.000 0.221 100 S C 2.152 176.723 174.600 -0.048 0.000 1.033 100 S CA 0.828 59.025 58.200 -0.005 0.000 1.010 100 S CB -0.226 62.991 63.200 0.029 0.000 0.891 100 S HN 0.163 nan 8.310 nan 0.000 0.442 101 L N 1.051 122.218 121.223 -0.093 0.000 2.093 101 L HA -0.077 4.266 4.340 0.004 0.000 0.208 101 L C 2.270 179.112 176.870 -0.048 0.000 1.085 101 L CA 0.667 55.446 54.840 -0.102 0.000 0.755 101 L CB -0.589 41.376 42.059 -0.157 0.000 0.904 101 L HN 0.197 nan 8.230 nan 0.000 0.435 102 V N -0.723 119.173 119.914 -0.030 0.000 2.237 102 V HA -0.315 3.808 4.120 0.004 0.000 0.245 102 V C 2.516 178.586 176.094 -0.041 0.000 1.046 102 V CA 2.406 64.686 62.300 -0.033 0.000 1.007 102 V CB -1.055 30.750 31.823 -0.030 0.000 0.638 102 V HN 0.452 nan 8.190 nan 0.000 0.445 103 T N -0.090 114.446 114.554 -0.030 0.000 2.565 103 T HA -0.357 3.995 4.350 0.004 0.000 0.265 103 T C 1.996 176.693 174.700 -0.004 0.000 1.082 103 T CA 2.501 64.588 62.100 -0.021 0.000 1.173 103 T CB -0.325 68.537 68.868 -0.011 0.000 0.864 103 T HN 0.374 nan 8.240 nan 0.000 0.425 104 K N 0.739 121.139 120.400 0.001 0.000 2.026 104 K HA 0.085 4.407 4.320 0.004 0.000 0.208 104 K C 2.177 178.816 176.600 0.066 0.000 1.048 104 K CA 1.203 57.503 56.287 0.023 0.000 0.929 104 K CB -0.586 31.915 32.500 0.002 0.000 0.713 104 K HN 0.302 nan 8.250 nan 0.000 0.439 105 L N 0.694 121.954 121.223 0.062 0.000 2.141 105 L HA -0.145 4.198 4.340 0.004 0.000 0.209 105 L C 2.349 179.348 176.870 0.214 0.000 1.094 105 L CA 1.333 56.268 54.840 0.158 0.000 0.763 105 L CB -0.541 41.566 42.059 0.079 0.000 0.908 105 L HN 0.312 nan 8.230 nan 0.000 0.437 106 S N -1.437 114.305 115.700 0.069 0.000 2.368 106 S HA -0.166 4.306 4.470 0.004 0.000 0.225 106 S C 2.090 176.802 174.600 0.188 0.000 1.030 106 S CA 1.387 59.577 58.200 -0.016 0.000 0.999 106 S CB -0.496 62.532 63.200 -0.287 0.000 0.844 106 S HN 0.302 nan 8.310 nan 0.000 0.459 107 S N 1.860 117.629 115.700 0.115 0.000 2.402 107 S HA 0.172 4.645 4.470 0.004 0.000 0.229 107 S C 1.685 176.354 174.600 0.114 0.000 1.021 107 S CA 0.908 59.175 58.200 0.110 0.000 0.974 107 S CB -0.473 62.766 63.200 0.066 0.000 0.800 107 S HN 0.389 nan 8.310 nan 0.000 0.484 108 L N 0.451 121.761 121.223 0.145 0.000 2.395 108 L HA 0.118 4.461 4.340 0.004 0.000 0.218 108 L C 1.624 178.457 176.870 -0.062 0.000 1.130 108 L CA 0.671 55.575 54.840 0.107 0.000 0.826 108 L CB -0.183 42.053 42.059 0.295 0.000 0.941 108 L HN 0.526 nan 8.230 nan 0.000 0.451 109 G N -2.048 106.785 108.800 0.056 0.000 2.144 109 G HA2 -0.292 3.670 3.960 0.004 0.000 0.218 109 G HA3 -0.292 3.670 3.960 0.004 0.000 0.218 109 G C -0.072 174.753 174.900 -0.124 0.000 0.988 109 G CA -0.499 44.566 45.100 -0.058 0.000 0.659 109 G HN 0.178 nan 8.290 nan 0.000 0.522 110 Y N 1.137 121.527 120.300 0.149 0.000 2.336 110 Y HA 0.414 4.967 4.550 0.005 0.000 0.331 110 Y C 1.105 177.096 175.900 0.152 0.000 1.211 110 Y CA -0.684 57.478 58.100 0.105 0.000 1.346 110 Y CB 0.497 39.001 38.460 0.073 0.000 1.271 110 Y HN 0.063 nan 8.280 nan 0.000 0.538 111 N N 3.258 122.094 118.700 0.227 0.000 2.483 111 N HA 0.184 4.927 4.740 0.004 0.000 0.264 111 N C -1.162 174.384 175.510 0.059 0.000 1.197 111 N CA 0.181 53.301 53.050 0.116 0.000 0.927 111 N CB 0.506 38.983 38.487 -0.016 0.000 1.065 111 N HN 0.494 nan 8.380 nan 0.000 0.461 112 L N 2.273 123.537 121.223 0.070 0.000 2.356 112 L HA 0.410 4.753 4.340 0.004 0.000 0.277 112 L C -0.603 176.235 176.870 -0.054 0.000 0.996 112 L CA -0.918 53.930 54.840 0.013 0.000 0.822 112 L CB 1.839 43.934 42.059 0.061 0.000 1.256 112 L HN 0.212 nan 8.230 nan 0.000 0.413 113 L N 5.199 126.366 121.223 -0.094 0.000 2.276 113 L HA 0.615 4.958 4.340 0.004 0.000 0.286 113 L C -0.688 176.171 176.870 -0.018 0.000 1.024 113 L CA 0.084 54.887 54.840 -0.063 0.000 0.826 113 L CB 0.780 42.781 42.059 -0.097 0.000 1.211 113 L HN 0.396 nan 8.230 nan 0.000 0.422 114 I N 3.791 124.377 120.570 0.026 0.000 2.603 114 I HA 0.385 4.558 4.170 0.004 0.000 0.300 114 I C -0.110 176.051 176.117 0.073 0.000 1.017 114 I CA -0.920 60.408 61.300 0.047 0.000 1.098 114 I CB 1.745 39.772 38.000 0.045 0.000 1.279 114 I HN 0.460 nan 8.210 nan 0.000 0.437 115 E N 3.392 123.643 120.200 0.084 0.000 2.360 115 E HA 0.286 4.639 4.350 0.004 0.000 0.269 115 E C 0.078 176.728 176.600 0.082 0.000 1.022 115 E CA -0.159 56.293 56.400 0.087 0.000 0.887 115 E CB 1.036 30.791 29.700 0.091 0.000 0.990 115 E HN 0.778 nan 8.360 nan 0.000 0.426 116 G N 0.643 109.491 108.800 0.080 0.000 2.437 116 G HA2 0.344 4.306 3.960 0.004 0.000 0.319 116 G HA3 0.344 4.306 3.960 0.004 0.000 0.319 116 G C -0.399 174.557 174.900 0.092 0.000 1.158 116 G CA -0.537 44.620 45.100 0.094 0.000 0.899 116 G HN 0.319 nan 8.290 nan 0.000 0.502 117 T N 2.798 117.411 114.554 0.099 0.000 3.383 117 T HA 0.175 4.527 4.350 0.004 0.000 0.324 117 T C 1.613 176.375 174.700 0.105 0.000 1.822 117 T CA -0.385 61.771 62.100 0.093 0.000 1.424 117 T CB 0.101 69.019 68.868 0.083 0.000 1.093 117 T HN 0.295 nan 8.240 nan 0.000 0.748 118 L N 1.115 122.404 121.223 0.109 0.000 2.549 118 L HA -0.041 4.302 4.340 0.004 0.000 0.229 118 L C 2.555 179.509 176.870 0.141 0.000 1.158 118 L CA 0.983 55.898 54.840 0.124 0.000 0.842 118 L CB -0.522 41.605 42.059 0.113 0.000 0.952 118 L HN 0.534 nan 8.230 nan 0.000 0.452 119 R N -0.433 120.142 120.500 0.124 0.000 2.148 119 R HA -0.005 4.338 4.340 0.004 0.000 0.227 119 R C 0.294 176.692 176.300 0.163 0.000 1.103 119 R CA 0.713 56.888 56.100 0.125 0.000 0.983 119 R CB -0.699 29.634 30.300 0.056 0.000 0.874 119 R HN 0.194 nan 8.270 nan 0.000 0.451 120 T N 0.686 115.318 114.554 0.131 0.000 2.829 120 T HA 0.277 4.629 4.350 0.004 0.000 0.280 120 T C 1.238 176.006 174.700 0.113 0.000 0.999 120 T CA -0.772 61.403 62.100 0.124 0.000 0.983 120 T CB 2.518 71.439 68.868 0.089 0.000 0.968 120 T HN -0.186 nan 8.240 nan 0.000 0.446 121 V N 1.379 121.354 119.914 0.102 0.000 2.548 121 V HA -0.112 4.011 4.120 0.004 0.000 0.249 121 V C 1.986 178.120 176.094 0.066 0.000 1.055 121 V CA 1.397 63.746 62.300 0.083 0.000 1.065 121 V CB -0.492 31.367 31.823 0.061 0.000 0.681 121 V HN 0.794 nan 8.190 nan 0.000 0.462 122 D N 0.808 121.242 120.400 0.057 0.000 2.117 122 D HA -0.106 4.536 4.640 0.004 0.000 0.198 122 D C 2.286 178.611 176.300 0.042 0.000 0.982 122 D CA 1.311 55.335 54.000 0.040 0.000 0.828 122 D CB -0.256 40.565 40.800 0.035 0.000 0.967 122 D HN 0.387 nan 8.370 nan 0.000 0.464 123 V N 2.075 122.022 119.914 0.055 0.000 2.233 123 V HA -0.195 3.928 4.120 0.004 0.000 0.247 123 V C -0.608 175.525 176.094 0.064 0.000 1.050 123 V CA 2.016 64.350 62.300 0.056 0.000 1.010 123 V CB -1.596 30.265 31.823 0.064 0.000 0.637 123 V HN 0.152 nan 8.190 nan 0.000 0.444 124 P HA -0.090 nan 4.420 nan 0.000 0.217 124 P C 1.612 178.950 177.300 0.063 0.000 1.151 124 P CA 1.213 64.389 63.100 0.126 0.000 0.828 124 P CB -0.026 31.804 31.700 0.217 0.000 0.788 125 K N 0.379 120.794 120.400 0.025 0.000 2.015 125 K HA -0.244 4.079 4.320 0.004 0.000 0.216 125 K C 2.203 178.784 176.600 -0.032 0.000 1.052 125 K CA 1.983 58.248 56.287 -0.036 0.000 0.937 125 K CB -0.404 32.085 32.500 -0.018 0.000 0.719 125 K HN 0.032 nan 8.250 nan 0.000 0.446 126 K N 0.134 120.531 120.400 -0.004 0.000 2.057 126 K HA -0.131 4.192 4.320 0.004 0.000 0.207 126 K C 1.954 178.552 176.600 -0.004 0.000 1.049 126 K CA 1.850 58.135 56.287 -0.004 0.000 0.931 126 K CB -0.036 32.467 32.500 0.005 0.000 0.714 126 K HN 0.124 nan 8.250 nan 0.000 0.440 127 T N 0.750 115.311 114.554 0.013 0.000 2.674 127 T HA -0.122 4.231 4.350 0.004 0.000 0.265 127 T C 1.901 176.604 174.700 0.006 0.000 1.039 127 T CA 1.458 63.568 62.100 0.016 0.000 1.150 127 T CB -0.321 68.576 68.868 0.048 0.000 0.864 127 T HN 0.415 nan 8.240 nan 0.000 0.427 128 A N 1.306 124.132 122.820 0.010 0.000 1.898 128 A HA -0.125 4.198 4.320 0.004 0.000 0.216 128 A C 2.257 179.821 177.584 -0.034 0.000 1.181 128 A CA 1.315 53.349 52.037 -0.005 0.000 0.620 128 A CB -0.628 18.299 19.000 -0.122 0.000 0.819 128 A HN 0.524 nan 8.150 nan 0.000 0.442 129 Q N -0.852 118.917 119.800 -0.053 0.000 2.291 129 Q HA 0.009 4.351 4.340 0.004 0.000 0.205 129 Q C 1.776 177.765 176.000 -0.018 0.000 0.970 129 Q CA 0.878 56.657 55.803 -0.040 0.000 0.876 129 Q CB -0.149 28.563 28.738 -0.044 0.000 0.935 129 Q HN 0.674 nan 8.270 nan 0.000 0.455 130 L N -0.536 120.675 121.223 -0.019 0.000 2.354 130 L HA -0.045 4.298 4.340 0.004 0.000 0.212 130 L C 1.910 178.761 176.870 -0.031 0.000 1.091 130 L CA 0.262 55.090 54.840 -0.019 0.000 0.828 130 L CB 0.078 42.123 42.059 -0.023 0.000 0.973 130 L HN 0.183 nan 8.230 nan 0.000 0.461 131 L N -0.721 120.473 121.223 -0.048 0.000 2.095 131 L HA -0.119 4.223 4.340 0.004 0.000 0.204 131 L C 2.597 179.501 176.870 0.056 0.000 1.080 131 L CA 0.853 55.633 54.840 -0.100 0.000 0.759 131 L CB -0.443 41.526 42.059 -0.152 0.000 0.914 131 L HN 0.100 nan 8.230 nan 0.000 0.439 132 K N 0.360 120.802 120.400 0.070 0.000 2.059 132 K HA -0.193 4.130 4.320 0.004 0.000 0.212 132 K C 1.680 178.336 176.600 0.093 0.000 1.050 132 K CA 1.492 57.836 56.287 0.095 0.000 0.927 132 K CB -0.634 31.892 32.500 0.044 0.000 0.714 132 K HN 0.289 nan 8.250 nan 0.000 0.447 133 N N 1.159 119.894 118.700 0.057 0.000 2.651 133 N HA -0.106 4.637 4.740 0.004 0.000 0.193 133 N C 0.418 175.972 175.510 0.074 0.000 1.149 133 N CA 0.924 54.004 53.050 0.050 0.000 0.933 133 N CB 0.028 38.530 38.487 0.026 0.000 0.974 133 N HN 0.270 nan 8.380 nan 0.000 0.448 134 K N -0.921 119.557 120.400 0.129 0.000 2.646 134 K HA 0.267 4.590 4.320 0.004 0.000 0.206 134 K C 0.460 177.208 176.600 0.245 0.000 1.069 134 K CA -0.010 56.386 56.287 0.183 0.000 1.067 134 K CB 0.752 33.374 32.500 0.204 0.000 0.807 134 K HN 0.040 nan 8.250 nan 0.000 0.482 135 G N 1.143 110.044 108.800 0.168 0.000 2.147 135 G HA2 -0.302 3.661 3.960 0.004 0.000 0.244 135 G HA3 -0.302 3.661 3.960 0.004 0.000 0.244 135 G C -0.501 174.436 174.900 0.062 0.000 1.005 135 G CA -0.074 45.078 45.100 0.086 0.000 0.713 135 G HN 0.283 nan 8.290 nan 0.000 0.515 136 Y N 0.398 120.722 120.300 0.039 0.000 2.308 136 Y HA 0.468 5.021 4.550 0.005 0.000 0.329 136 Y C 0.845 176.785 175.900 0.067 0.000 1.111 136 Y CA -0.632 57.501 58.100 0.056 0.000 1.179 136 Y CB 1.100 39.597 38.460 0.062 0.000 1.201 136 Y HN 0.283 nan 8.280 nan 0.000 0.483 137 E N 3.259 123.560 120.200 0.168 0.000 2.129 137 E HA 0.365 4.718 4.350 0.004 0.000 0.283 137 E C -1.338 175.410 176.600 0.246 0.000 1.080 137 E CA -0.372 56.129 56.400 0.169 0.000 0.867 137 E CB 0.448 30.219 29.700 0.118 0.000 1.056 137 E HN 0.419 nan 8.360 nan 0.000 0.404 138 V N 4.520 124.584 119.914 0.250 0.000 2.539 138 V HA 0.330 4.453 4.120 0.004 0.000 0.292 138 V C 0.095 176.418 176.094 0.382 0.000 1.045 138 V CA -0.612 61.875 62.300 0.313 0.000 0.945 138 V CB 1.440 33.437 31.823 0.291 0.000 0.993 138 V HN 0.751 nan 8.190 nan 0.000 0.464 139 Q N 2.101 122.101 119.800 0.333 0.000 2.495 139 Q HA 0.669 5.011 4.340 0.004 0.000 0.287 139 Q C -1.711 174.103 176.000 -0.309 0.000 1.078 139 Q CA -0.981 54.900 55.803 0.130 0.000 0.793 139 Q CB 3.057 31.865 28.738 0.117 0.000 1.459 139 Q HN 0.569 nan 8.270 nan 0.000 0.422 140 L N 1.182 122.064 121.223 -0.569 0.000 2.316 140 L HA 0.675 5.018 4.340 0.004 0.000 0.280 140 L C -1.423 175.311 176.870 -0.227 0.000 1.006 140 L CA -0.167 54.258 54.840 -0.693 0.000 0.836 140 L CB 1.397 42.802 42.059 -1.091 0.000 1.221 140 L HN 0.723 nan 8.230 nan 0.000 0.418 141 A N 6.729 129.491 122.820 -0.095 0.000 2.280 141 A HA 0.660 4.983 4.320 0.004 0.000 0.320 141 A C -0.815 176.795 177.584 0.042 0.000 1.366 141 A CA -0.430 51.640 52.037 0.056 0.000 0.938 141 A CB -0.049 19.034 19.000 0.137 0.000 1.157 141 A HN 0.690 nan 8.150 nan 0.000 0.536 142 L N 2.625 123.871 121.223 0.038 0.000 2.307 142 L HA 0.514 4.857 4.340 0.004 0.000 0.282 142 L C -0.292 176.613 176.870 0.059 0.000 1.051 142 L CA -0.645 54.204 54.840 0.014 0.000 0.804 142 L CB 1.618 43.650 42.059 -0.045 0.000 1.197 142 L HN 0.697 nan 8.230 nan 0.000 0.431 143 I N 3.010 123.603 120.570 0.039 0.000 2.330 143 I HA 0.596 4.769 4.170 0.004 0.000 0.289 143 I C -0.264 175.868 176.117 0.026 0.000 1.001 143 I CA 0.009 61.331 61.300 0.037 0.000 1.193 143 I CB 1.166 39.167 38.000 0.002 0.000 1.345 143 I HN 0.615 nan 8.210 nan 0.000 0.461 144 A N 5.201 128.026 122.820 0.008 0.000 2.331 144 A HA 0.910 5.233 4.320 0.004 0.000 0.320 144 A C -0.445 177.155 177.584 0.027 0.000 1.138 144 A CA -0.164 51.898 52.037 0.041 0.000 0.790 144 A CB 0.929 19.830 19.000 -0.164 0.000 1.206 144 A HN 0.725 nan 8.150 nan 0.000 0.470 145 T N -0.495 114.100 114.554 0.069 0.000 2.821 145 T HA 0.489 4.842 4.350 0.004 0.000 0.306 145 T C -0.875 173.708 174.700 -0.195 0.000 1.313 145 T CA -1.189 60.856 62.100 -0.092 0.000 1.012 145 T CB 0.917 69.696 68.868 -0.149 0.000 1.298 145 T HN 0.423 nan 8.240 nan 0.000 0.502 146 K N 2.127 122.304 120.400 -0.372 0.000 2.466 146 K HA 0.084 4.406 4.320 0.004 0.000 0.278 146 K C -1.739 174.531 176.600 -0.551 0.000 1.048 146 K CA -1.277 54.688 56.287 -0.535 0.000 1.088 146 K CB 0.510 32.442 32.500 -0.947 0.000 0.884 146 K HN 0.352 nan 8.250 nan 0.000 0.478 147 P HA -0.276 nan 4.420 nan 0.000 0.219 147 P C 1.199 177.806 177.300 -1.155 0.000 1.158 147 P CA 1.532 64.045 63.100 -0.980 0.000 0.895 147 P CB 0.297 31.494 31.700 -0.838 0.000 0.792 148 E N -0.334 119.529 120.200 -0.562 0.000 2.058 148 E HA -0.182 4.170 4.350 0.004 0.000 0.194 148 E C 1.905 178.396 176.600 -0.182 0.000 0.997 148 E CA 1.302 57.574 56.400 -0.213 0.000 0.801 148 E CB -1.153 28.671 29.700 0.207 0.000 0.746 148 E HN 0.131 nan 8.360 nan 0.000 0.450 149 L N 0.155 121.273 121.223 -0.176 0.000 2.191 149 L HA -0.125 4.217 4.340 0.004 0.000 0.212 149 L C 2.582 179.337 176.870 -0.190 0.000 1.103 149 L CA 1.155 55.920 54.840 -0.126 0.000 0.769 149 L CB -0.443 41.518 42.059 -0.163 0.000 0.908 149 L HN 0.218 nan 8.230 nan 0.000 0.438 150 S N -0.746 114.743 115.700 -0.352 0.000 2.357 150 S HA -0.159 4.314 4.470 0.004 0.000 0.221 150 S C 2.056 176.524 174.600 -0.220 0.000 1.031 150 S CA 0.847 58.847 58.200 -0.334 0.000 0.982 150 S CB -0.195 62.725 63.200 -0.466 0.000 0.853 150 S HN 0.356 nan 8.310 nan 0.000 0.458 151 Y N 1.398 121.582 120.300 -0.193 0.000 2.224 151 Y HA 0.016 4.568 4.550 0.004 0.000 0.289 151 Y C 2.226 178.080 175.900 -0.076 0.000 1.146 151 Y CA 0.378 58.379 58.100 -0.165 0.000 1.182 151 Y CB -1.152 37.217 38.460 -0.153 0.000 0.983 151 Y HN 0.281 nan 8.280 nan 0.000 0.524 152 L N -0.521 120.750 121.223 0.080 0.000 2.027 152 L HA -0.151 4.191 4.340 0.004 0.000 0.206 152 L C 2.267 179.161 176.870 0.040 0.000 1.074 152 L CA 1.784 56.663 54.840 0.065 0.000 0.745 152 L CB -1.098 40.996 42.059 0.057 0.000 0.898 152 L HN 0.032 nan 8.230 nan 0.000 0.433 153 S N -1.196 114.506 115.700 0.003 0.000 2.399 153 S HA -0.165 4.308 4.470 0.004 0.000 0.231 153 S C 1.781 176.389 174.600 0.013 0.000 1.022 153 S CA 1.552 59.751 58.200 -0.002 0.000 0.983 153 S CB -0.453 62.726 63.200 -0.036 0.000 0.803 153 S HN 0.579 nan 8.310 nan 0.000 0.480 154 T N 2.569 117.126 114.554 0.004 0.000 2.788 154 T HA 0.071 4.423 4.350 0.004 0.000 0.268 154 T C 1.634 176.391 174.700 0.094 0.000 1.044 154 T CA 0.841 62.955 62.100 0.023 0.000 1.139 154 T CB -0.275 68.584 68.868 -0.016 0.000 0.867 154 T HN 0.278 nan 8.240 nan 0.000 0.454 155 L N -0.085 121.189 121.223 0.085 0.000 2.217 155 L HA 0.094 4.436 4.340 0.004 0.000 0.211 155 L C 2.199 179.154 176.870 0.141 0.000 1.107 155 L CA 0.796 55.700 54.840 0.106 0.000 0.783 155 L CB -0.370 41.733 42.059 0.073 0.000 0.919 155 L HN 0.291 nan 8.230 nan 0.000 0.442 156 I N -0.378 120.254 120.570 0.103 0.000 2.277 156 I HA -0.223 3.949 4.170 0.004 0.000 0.243 156 I C 2.739 178.915 176.117 0.100 0.000 1.094 156 I CA 0.686 62.039 61.300 0.089 0.000 1.393 156 I CB -0.162 37.873 38.000 0.058 0.000 1.078 156 I HN 0.188 nan 8.210 nan 0.000 0.417 157 R N 0.958 121.517 120.500 0.099 0.000 2.091 157 R HA -0.283 4.060 4.340 0.004 0.000 0.238 157 R C 2.359 178.743 176.300 0.140 0.000 1.136 157 R CA 1.955 58.114 56.100 0.100 0.000 0.959 157 R CB -1.251 29.101 30.300 0.086 0.000 0.856 157 R HN 0.426 nan 8.270 nan 0.000 0.437 158 Y N 1.212 121.547 120.300 0.059 0.000 2.114 158 Y HA -0.130 4.423 4.550 0.004 0.000 0.284 158 Y C 1.872 177.821 175.900 0.081 0.000 1.143 158 Y CA 2.096 60.233 58.100 0.063 0.000 1.135 158 Y CB -0.141 38.337 38.460 0.030 0.000 0.980 158 Y HN 0.144 nan 8.280 nan 0.000 0.499 159 E N 0.501 120.735 120.200 0.055 0.000 2.204 159 E HA -0.182 4.170 4.350 0.004 0.000 0.194 159 E C 1.974 178.604 176.600 0.050 0.000 0.989 159 E CA 1.367 57.773 56.400 0.010 0.000 0.824 159 E CB -0.089 29.671 29.700 0.099 0.000 0.756 159 E HN 0.722 nan 8.360 nan 0.000 0.477 160 E N 0.427 120.653 120.200 0.042 0.000 2.046 160 E HA -0.058 4.295 4.350 0.004 0.000 0.190 160 E C 2.223 178.828 176.600 0.007 0.000 0.982 160 E CA 0.460 56.878 56.400 0.029 0.000 0.800 160 E CB -0.024 29.696 29.700 0.033 0.000 0.756 160 E HN 0.171 nan 8.360 nan 0.000 0.449 161 L N 0.385 121.610 121.223 0.003 0.000 2.275 161 L HA -0.169 4.174 4.340 0.004 0.000 0.215 161 L C 2.348 179.205 176.870 -0.021 0.000 1.119 161 L CA 0.742 55.580 54.840 -0.003 0.000 0.790 161 L CB -0.235 41.838 42.059 0.024 0.000 0.919 161 L HN 0.262 nan 8.230 nan 0.000 0.443 162 Y N 0.161 120.339 120.300 -0.203 0.000 2.395 162 Y HA -0.087 4.466 4.550 0.004 0.000 0.293 162 Y C 2.164 177.995 175.900 -0.114 0.000 1.123 162 Y CA 1.029 59.005 58.100 -0.208 0.000 1.227 162 Y CB 0.031 38.289 38.460 -0.336 0.000 1.012 162 Y HN 0.033 nan 8.280 nan 0.000 0.552 163 I N -0.586 119.873 120.570 -0.184 0.000 2.480 163 I HA -0.209 3.963 4.170 0.004 0.000 0.251 163 I C 2.015 178.030 176.117 -0.171 0.000 1.124 163 I CA 0.746 61.913 61.300 -0.222 0.000 1.444 163 I CB -0.135 37.816 38.000 -0.082 0.000 1.098 163 I HN 0.173 nan 8.210 nan 0.000 0.428 164 I N 0.610 121.117 120.570 -0.106 0.000 2.090 164 I HA -0.252 3.920 4.170 0.004 0.000 0.236 164 I C 1.076 177.141 176.117 -0.087 0.000 1.064 164 I CA 1.311 62.567 61.300 -0.073 0.000 1.324 164 I CB -0.303 37.676 38.000 -0.035 0.000 1.044 164 I HN 0.232 nan 8.210 nan 0.000 0.399 165 N N 0.920 119.569 118.700 -0.084 0.000 2.626 165 N HA 0.224 4.966 4.740 0.004 0.000 0.249 165 N C -2.257 173.181 175.510 -0.119 0.000 1.021 165 N CA -2.345 50.659 53.050 -0.077 0.000 0.886 165 N CB 1.248 39.724 38.487 -0.017 0.000 1.149 165 N HN -0.168 nan 8.380 nan 0.000 0.517 166 P HA 0.033 nan 4.420 nan 0.000 0.240 166 P C -0.817 176.453 177.300 -0.050 0.000 1.186 166 P CA 0.934 63.879 63.100 -0.258 0.000 0.755 166 P CB -0.150 31.379 31.700 -0.285 0.000 0.870 167 N N -1.093 117.593 118.700 -0.023 0.000 2.636 167 N HA 0.131 4.873 4.740 0.004 0.000 0.287 167 N C -0.468 175.051 175.510 0.015 0.000 1.817 167 N CA -0.246 52.810 53.050 0.011 0.000 0.842 167 N CB 0.614 39.094 38.487 -0.013 0.000 1.353 167 N HN -0.009 nan 8.380 nan 0.000 0.500 174 K N 0.446 120.830 120.400 -0.027 0.000 2.334 174 K HA 0.033 4.356 4.320 0.004 0.000 0.195 174 K C 1.419 178.204 176.600 0.308 0.000 1.045 174 K CA 1.474 57.864 56.287 0.172 0.000 1.004 174 K CB 0.247 32.816 32.500 0.114 0.000 0.837 174 K HN 0.526 nan 8.250 nan 0.000 0.510 175 E N -0.531 119.790 120.200 0.202 0.000 2.208 175 E HA -0.212 4.141 4.350 0.004 0.000 0.193 175 E C 1.179 177.894 176.600 0.192 0.000 0.988 175 E CA 1.069 57.554 56.400 0.141 0.000 0.828 175 E CB -0.461 29.241 29.700 0.003 0.000 0.763 175 E HN 0.547 nan 8.360 nan 0.000 0.478 176 H N -0.402 118.670 119.070 0.003 0.000 2.423 176 H HA -0.061 4.497 4.556 0.004 0.000 0.297 176 H C 1.898 177.195 175.328 -0.052 0.000 1.075 176 H CA 1.111 57.134 56.048 -0.042 0.000 1.342 176 H CB 0.119 29.832 29.762 -0.081 0.000 1.395 176 H HN 0.312 nan 8.280 nan 0.000 0.530 177 H N 0.742 119.915 119.070 0.171 0.000 2.435 177 H HA -0.014 4.545 4.556 0.005 0.000 0.309 177 H C 0.164 175.559 175.328 0.113 0.000 1.041 177 H CA 1.652 57.772 56.048 0.120 0.000 1.277 177 H CB 0.226 30.049 29.762 0.101 0.000 1.455 177 H HN 0.478 nan 8.280 nan 0.000 0.581 178 D N -2.004 118.592 120.400 0.327 0.000 2.898 178 D HA 0.097 4.740 4.640 0.004 0.000 0.254 178 D C -1.604 174.911 176.300 0.359 0.000 1.107 178 D CA -0.484 53.672 54.000 0.261 0.000 0.729 178 D CB -0.405 40.489 40.800 0.157 0.000 1.734 178 D HN 0.094 nan 8.370 nan 0.000 0.452 179 F N 1.026 120.984 119.950 0.014 0.000 2.366 179 F HA 0.387 4.916 4.527 0.004 0.000 0.357 179 F C 0.897 176.721 175.800 0.041 0.000 1.107 179 F CA -0.780 57.246 58.000 0.044 0.000 1.208 179 F CB 0.778 39.773 39.000 -0.009 0.000 1.464 179 F HN 0.318 nan 8.300 nan 0.000 0.501 180 I N 0.582 121.229 120.570 0.128 0.000 3.684 180 I HA -0.064 4.109 4.170 0.004 0.000 0.304 180 I C 1.745 177.971 176.117 0.181 0.000 1.278 180 I CA 0.061 61.435 61.300 0.123 0.000 1.272 180 I CB -0.303 37.757 38.000 0.099 0.000 1.029 180 I HN 0.319 nan 8.210 nan 0.000 0.458 181 V N 1.778 121.768 119.914 0.126 0.000 2.250 181 V HA -0.339 3.783 4.120 0.004 0.000 0.250 181 V C 2.335 178.603 176.094 0.289 0.000 1.060 181 V CA 2.214 64.581 62.300 0.112 0.000 1.030 181 V CB -0.726 31.075 31.823 -0.036 0.000 0.643 181 V HN 0.570 nan 8.190 nan 0.000 0.445 182 N N -0.833 118.044 118.700 0.296 0.000 2.106 182 N HA -0.151 4.592 4.740 0.004 0.000 0.188 182 N C 1.793 177.427 175.510 0.206 0.000 1.029 182 N CA 1.656 54.858 53.050 0.254 0.000 0.848 182 N CB -0.432 38.179 38.487 0.206 0.000 1.007 182 N HN 0.600 nan 8.380 nan 0.000 0.423 183 H N 0.710 119.860 119.070 0.134 0.000 2.319 183 H HA -0.056 4.503 4.556 0.004 0.000 0.299 183 H C 1.937 177.337 175.328 0.119 0.000 1.092 183 H CA 1.027 57.143 56.048 0.112 0.000 1.302 183 H CB -0.383 29.442 29.762 0.104 0.000 1.373 183 H HN 0.074 nan 8.280 nan 0.000 0.497 184 L N -0.070 121.316 121.223 0.272 0.000 2.201 184 L HA -0.089 4.253 4.340 0.004 0.000 0.212 184 L C 1.904 178.878 176.870 0.173 0.000 1.105 184 L CA 0.906 55.875 54.840 0.214 0.000 0.775 184 L CB -0.191 42.011 42.059 0.237 0.000 0.913 184 L HN 0.089 nan 8.230 nan 0.000 0.440 185 V N -0.478 119.554 119.914 0.198 0.000 2.302 185 V HA -0.199 3.924 4.120 0.004 0.000 0.243 185 V C 2.210 178.348 176.094 0.074 0.000 1.036 185 V CA 1.730 64.107 62.300 0.127 0.000 1.020 185 V CB -0.653 31.285 31.823 0.191 0.000 0.657 185 V HN 0.382 nan 8.190 nan 0.000 0.453 186 D N 0.732 121.175 120.400 0.071 0.000 2.106 186 D HA -0.172 4.471 4.640 0.004 0.000 0.191 186 D C 2.001 178.321 176.300 0.034 0.000 0.997 186 D CA 1.581 55.596 54.000 0.026 0.000 0.834 186 D CB -0.538 40.246 40.800 -0.026 0.000 0.956 186 D HN 0.354 nan 8.370 nan 0.000 0.448 187 N N -0.097 118.637 118.700 0.057 0.000 2.166 187 N HA -0.088 4.655 4.740 0.004 0.000 0.186 187 N C 1.789 177.352 175.510 0.088 0.000 1.019 187 N CA 1.059 54.154 53.050 0.076 0.000 0.856 187 N CB -0.693 37.859 38.487 0.109 0.000 0.993 187 N HN 0.186 nan 8.380 nan 0.000 0.426 188 T N 0.691 115.292 114.554 0.077 0.000 2.708 188 T HA -0.113 4.240 4.350 0.004 0.000 0.266 188 T C 1.953 176.685 174.700 0.054 0.000 1.037 188 T CA 0.929 63.068 62.100 0.065 0.000 1.146 188 T CB -0.040 68.831 68.868 0.005 0.000 0.865 188 T HN 0.236 nan 8.240 nan 0.000 0.435 189 R N 0.776 121.292 120.500 0.027 0.000 2.105 189 R HA -0.085 4.257 4.340 0.004 0.000 0.239 189 R C 2.351 178.671 176.300 0.033 0.000 1.135 189 R CA 1.089 57.199 56.100 0.017 0.000 0.967 189 R CB 0.016 30.318 30.300 0.004 0.000 0.861 189 R HN 0.158 nan 8.270 nan 0.000 0.442 190 K N 0.492 120.916 120.400 0.039 0.000 2.057 190 K HA -0.112 4.210 4.320 0.004 0.000 0.207 190 K C 2.029 178.657 176.600 0.046 0.000 1.049 190 K CA 1.100 57.408 56.287 0.035 0.000 0.931 190 K CB -0.221 32.298 32.500 0.032 0.000 0.714 190 K HN 0.284 nan 8.250 nan 0.000 0.440 191 L N 0.448 121.721 121.223 0.084 0.000 2.395 191 L HA -0.069 4.274 4.340 0.004 0.000 0.218 191 L C 2.339 179.276 176.870 0.112 0.000 1.130 191 L CA 0.645 55.545 54.840 0.101 0.000 0.826 191 L CB -0.174 42.038 42.059 0.255 0.000 0.941 191 L HN 0.222 nan 8.230 nan 0.000 0.451 192 E N 0.604 120.870 120.200 0.109 0.000 2.060 192 E HA -0.237 4.116 4.350 0.004 0.000 0.189 192 E C 2.067 178.701 176.600 0.057 0.000 0.974 192 E CA 0.765 57.225 56.400 0.100 0.000 0.808 192 E CB 0.183 29.929 29.700 0.077 0.000 0.768 192 E HN 0.397 nan 8.360 nan 0.000 0.453 193 E N 0.367 120.590 120.200 0.038 0.000 2.130 193 E HA -0.201 4.152 4.350 0.004 0.000 0.196 193 E C 1.792 178.400 176.600 0.012 0.000 0.998 193 E CA 1.174 57.587 56.400 0.022 0.000 0.806 193 E CB -0.063 29.647 29.700 0.016 0.000 0.738 193 E HN 0.317 nan 8.360 nan 0.000 0.459 194 L N 0.280 121.506 121.223 0.005 0.000 2.554 194 L HA 0.161 4.504 4.340 0.004 0.000 0.226 194 L C 0.859 177.714 176.870 -0.026 0.000 1.137 194 L CA 0.123 54.953 54.840 -0.017 0.000 0.863 194 L CB -0.318 41.721 42.059 -0.034 0.000 0.985 194 L HN 0.209 nan 8.230 nan 0.000 0.451 195 A N 0.497 123.315 122.820 -0.003 0.000 2.312 195 A HA -0.222 4.100 4.320 0.004 0.000 0.286 195 A C 1.015 178.574 177.584 -0.041 0.000 1.425 195 A CA 0.869 52.911 52.037 0.007 0.000 0.748 195 A CB -1.840 17.170 19.000 0.017 0.000 1.126 195 A HN 0.518 nan 8.150 nan 0.000 0.368 196 I N -1.299 119.191 120.570 -0.133 0.000 2.729 196 I HA 0.143 4.315 4.170 0.004 0.000 0.256 196 I C 0.855 176.805 176.117 -0.279 0.000 1.115 196 I CA 0.101 61.231 61.300 -0.284 0.000 1.446 196 I CB -0.090 37.608 38.000 -0.504 0.000 1.176 196 I HN 0.483 nan 8.210 nan 0.000 0.446 197 F N 1.761 121.743 119.950 0.052 0.000 2.418 197 F HA 0.104 4.634 4.527 0.004 0.000 0.341 197 F C 1.600 177.436 175.800 0.059 0.000 1.120 197 F CA -0.285 57.752 58.000 0.063 0.000 1.232 197 F CB 0.414 39.457 39.000 0.070 0.000 1.175 197 F HN -0.109 nan 8.300 nan 0.000 0.569 198 E N 1.518 121.869 120.200 0.251 0.000 2.072 198 E HA -0.089 4.264 4.350 0.004 0.000 0.191 198 E C 0.412 177.099 176.600 0.146 0.000 0.985 198 E CA 1.259 57.753 56.400 0.157 0.000 0.801 198 E CB 0.234 30.011 29.700 0.128 0.000 0.750 198 E HN 0.555 nan 8.360 nan 0.000 0.452 199 R N -0.470 120.129 120.500 0.166 0.000 2.807 199 R HA 0.584 4.927 4.340 0.004 0.000 0.276 199 R C -1.060 175.302 176.300 0.103 0.000 0.979 199 R CA -0.683 55.480 56.100 0.105 0.000 0.928 199 R CB 1.199 31.544 30.300 0.076 0.000 1.191 199 R HN 0.075 nan 8.270 nan 0.000 0.471 200 I N 3.206 123.823 120.570 0.079 0.000 2.468 200 I HA 0.258 4.431 4.170 0.004 0.000 0.284 200 I C -0.788 175.378 176.117 0.082 0.000 1.038 200 I CA -0.657 60.688 61.300 0.075 0.000 1.083 200 I CB 2.102 40.201 38.000 0.164 0.000 1.223 200 I HN 0.459 nan 8.210 nan 0.000 0.443 201 Q N 6.136 125.947 119.800 0.019 0.000 2.274 201 Q HA 0.688 5.030 4.340 0.004 0.000 0.260 201 Q C -0.985 174.962 176.000 -0.088 0.000 0.974 201 Q CA -0.738 55.011 55.803 -0.089 0.000 0.876 201 Q CB 3.295 31.945 28.738 -0.148 0.000 1.297 201 Q HN 0.550 nan 8.270 nan 0.000 0.446 202 I N 2.468 122.942 120.570 -0.160 0.000 2.389 202 I HA 0.349 4.522 4.170 0.004 0.000 0.288 202 I C -1.144 174.805 176.117 -0.280 0.000 0.999 202 I CA -0.644 60.575 61.300 -0.135 0.000 1.129 202 I CB 0.764 38.721 38.000 -0.072 0.000 1.288 202 I HN 0.529 nan 8.210 nan 0.000 0.444 203 Y N 4.250 124.542 120.300 -0.012 0.000 2.567 203 Y HA 0.556 5.108 4.550 0.004 0.000 0.333 203 Y C 0.175 176.052 175.900 -0.038 0.000 1.106 203 Y CA -0.562 57.526 58.100 -0.019 0.000 1.157 203 Y CB 1.553 40.004 38.460 -0.016 0.000 1.277 203 Y HN 0.456 nan 8.280 nan 0.000 0.490 204 Q N -0.034 119.855 119.800 0.148 0.000 2.495 204 Q HA 0.446 4.788 4.340 0.004 0.000 0.283 204 Q C 0.548 176.567 176.000 0.032 0.000 1.097 204 Q CA -1.043 54.788 55.803 0.047 0.000 0.836 204 Q CB 1.857 30.599 28.738 0.006 0.000 1.426 204 Q HN 0.616 nan 8.270 nan 0.000 0.459 205 R N 0.653 121.147 120.500 -0.010 0.000 2.241 205 R HA -0.119 4.224 4.340 0.004 0.000 0.224 205 R C 0.266 176.558 176.300 -0.013 0.000 1.101 205 R CA 1.359 57.445 56.100 -0.022 0.000 0.995 205 R CB 0.035 30.311 30.300 -0.041 0.000 0.870 205 R HN 0.559 nan 8.270 nan 0.000 0.463 206 D N -0.643 119.757 120.400 0.000 0.000 2.395 206 D HA 0.020 4.662 4.640 0.004 0.000 0.226 206 D C 0.081 176.391 176.300 0.017 0.000 1.146 206 D CA -0.312 53.691 54.000 0.004 0.000 0.830 206 D CB -0.007 40.797 40.800 0.005 0.000 0.958 206 D HN -0.026 nan 8.370 nan 0.000 0.501 207 R N -0.946 119.568 120.500 0.023 0.000 3.994 207 R HA -0.146 4.197 4.340 0.004 0.000 0.403 207 R C -0.301 176.072 176.300 0.121 0.000 1.126 207 R CA 0.923 57.042 56.100 0.031 0.000 1.143 207 R CB -2.373 27.920 30.300 -0.012 0.000 1.695 207 R HN 0.196 nan 8.270 nan 0.000 0.555 208 S N -0.131 115.639 115.700 0.118 0.000 2.585 208 S HA 0.229 4.702 4.470 0.004 0.000 0.273 208 S C 0.355 175.072 174.600 0.194 0.000 1.339 208 S CA -0.507 57.765 58.200 0.120 0.000 1.028 208 S CB 1.833 65.064 63.200 0.052 0.000 0.906 208 S HN 0.372 nan 8.310 nan 0.000 0.528 209 C N 3.281 122.637 119.300 0.093 0.000 2.264 209 C HA 0.538 5.001 4.460 0.004 0.000 0.324 209 C C 1.019 175.930 174.990 -0.132 0.000 1.267 209 C CA -0.515 58.417 59.018 -0.142 0.000 1.618 209 C CB -1.147 26.476 27.740 -0.196 0.000 2.278 209 C HN 0.727 nan 8.230 nan 0.000 0.499 210 V N 5.333 125.163 119.914 -0.139 0.000 3.578 210 V HA 0.224 4.346 4.120 0.004 0.000 0.290 210 V C -0.245 175.851 176.094 0.004 0.000 1.376 210 V CA 0.062 62.326 62.300 -0.059 0.000 1.083 210 V CB -0.962 30.833 31.823 -0.046 0.000 0.911 210 V HN 0.828 nan 8.190 nan 0.000 0.433 211 Y N 0.338 120.510 120.300 -0.214 0.000 2.424 211 Y HA 0.581 5.134 4.550 0.004 0.000 0.323 211 Y C -2.127 173.647 175.900 -0.210 0.000 1.174 211 Y CA -1.105 56.889 58.100 -0.178 0.000 1.060 211 Y CB 1.680 40.047 38.460 -0.156 0.000 1.314 211 Y HN 0.071 nan 8.280 nan 0.000 0.439 212 D N 3.154 123.030 120.400 -0.873 0.000 2.696 212 D HA 0.208 4.851 4.640 0.004 0.000 0.251 212 D C 0.392 176.172 176.300 -0.867 0.000 1.188 212 D CA 0.224 53.810 54.000 -0.690 0.000 0.876 212 D CB 2.188 42.776 40.800 -0.353 0.000 1.334 212 D HN 0.608 nan 8.370 nan 0.000 0.540 213 S N 3.554 118.873 115.700 -0.636 0.000 2.423 213 S HA -0.140 4.332 4.470 0.004 0.000 0.231 213 S C 1.531 176.028 174.600 -0.172 0.000 1.014 213 S CA 0.714 58.720 58.200 -0.324 0.000 0.965 213 S CB 0.027 63.255 63.200 0.046 0.000 0.785 213 S HN 0.503 nan 8.310 nan 0.000 0.495 214 K N 0.411 120.723 120.400 -0.147 0.000 2.418 214 K HA 0.060 4.383 4.320 0.004 0.000 0.195 214 K C 1.083 177.623 176.600 -0.100 0.000 1.035 214 K CA 0.780 57.017 56.287 -0.085 0.000 1.003 214 K CB 0.178 32.647 32.500 -0.051 0.000 0.793 214 K HN 0.399 nan 8.250 nan 0.000 0.494 215 E N -0.689 119.416 120.200 -0.159 0.000 2.453 215 E HA 0.074 4.427 4.350 0.004 0.000 0.211 215 E C -0.265 176.249 176.600 -0.143 0.000 0.897 215 E CA 0.197 56.517 56.400 -0.134 0.000 1.063 215 E CB 0.305 29.926 29.700 -0.132 0.000 1.080 215 E HN 0.249 nan 8.360 nan 0.000 0.512 216 N N 0.533 119.099 118.700 -0.224 0.000 2.430 216 N HA 0.277 5.020 4.740 0.004 0.000 0.298 216 N C 0.254 175.727 175.510 -0.061 0.000 1.130 216 N CA -0.011 52.940 53.050 -0.166 0.000 0.894 216 N CB 1.578 39.902 38.487 -0.271 0.000 1.209 216 N HN -0.100 nan 8.380 nan 0.000 0.503 217 T N -3.651 110.918 114.554 0.026 0.000 3.091 217 T HA 0.123 4.476 4.350 0.004 0.000 0.277 217 T C 0.482 175.241 174.700 0.098 0.000 0.996 217 T CA -0.377 61.758 62.100 0.058 0.000 0.897 217 T CB -0.351 68.533 68.868 0.027 0.000 1.109 217 T HN 0.453 nan 8.240 nan 0.000 0.534 218 T N 2.224 116.871 114.554 0.156 0.000 2.732 218 T HA 0.459 4.812 4.350 0.004 0.000 0.287 218 T C 0.228 175.002 174.700 0.124 0.000 0.993 218 T CA -0.713 61.460 62.100 0.122 0.000 0.966 218 T CB 0.562 69.492 68.868 0.104 0.000 1.047 218 T HN 0.300 nan 8.240 nan 0.000 0.527 219 S N 0.295 115.985 115.700 -0.016 0.000 2.537 219 S HA 0.491 4.964 4.470 0.004 0.000 0.275 219 S C 1.633 175.997 174.600 -0.393 0.000 1.272 219 S CA -0.544 57.596 58.200 -0.100 0.000 1.050 219 S CB 1.156 64.308 63.200 -0.080 0.000 0.961 219 S HN 0.844 nan 8.310 nan 0.000 0.496 220 A N 3.305 125.814 122.820 -0.517 0.000 1.884 220 A HA -0.141 4.182 4.320 0.004 0.000 0.219 220 A C 2.298 179.580 177.584 -0.504 0.000 1.197 220 A CA 2.106 53.640 52.037 -0.838 0.000 0.637 220 A CB -1.399 17.386 19.000 -0.358 0.000 0.827 220 A HN 1.060 nan 8.150 nan 0.000 0.450 221 A N -0.701 121.956 122.820 -0.272 0.000 1.972 221 A HA -0.162 4.161 4.320 0.004 0.000 0.219 221 A C 1.766 179.244 177.584 -0.177 0.000 1.169 221 A CA 2.000 53.927 52.037 -0.183 0.000 0.635 221 A CB -0.596 18.352 19.000 -0.086 0.000 0.810 221 A HN 0.480 nan 8.150 nan 0.000 0.446 222 D N -0.451 119.845 120.400 -0.174 0.000 2.144 222 D HA -0.076 4.566 4.640 0.004 0.000 0.200 222 D C 2.006 178.210 176.300 -0.159 0.000 0.978 222 D CA 1.282 55.206 54.000 -0.126 0.000 0.833 222 D CB -0.196 40.550 40.800 -0.090 0.000 0.961 222 D HN 0.227 nan 8.370 nan 0.000 0.470 223 V N 0.839 120.594 119.914 -0.266 0.000 2.427 223 V HA -0.173 3.950 4.120 0.004 0.000 0.248 223 V C 2.584 178.502 176.094 -0.293 0.000 1.051 223 V CA 0.876 63.020 62.300 -0.260 0.000 1.048 223 V CB -0.440 31.174 31.823 -0.349 0.000 0.666 223 V HN 0.225 nan 8.190 nan 0.000 0.456 224 L N -0.326 120.667 121.223 -0.383 0.000 1.990 224 L HA -0.314 4.029 4.340 0.004 0.000 0.213 224 L C 2.759 179.310 176.870 -0.532 0.000 1.072 224 L CA 2.081 56.568 54.840 -0.588 0.000 0.755 224 L CB -0.727 40.979 42.059 -0.588 0.000 0.889 224 L HN 0.359 nan 8.230 nan 0.000 0.432 225 Q N -0.377 119.311 119.800 -0.186 0.000 2.124 225 Q HA -0.241 4.102 4.340 0.004 0.000 0.202 225 Q C 2.115 178.221 176.000 0.177 0.000 0.977 225 Q CA 1.538 57.434 55.803 0.155 0.000 0.850 225 Q CB -0.078 28.781 28.738 0.201 0.000 0.901 225 Q HN 0.517 nan 8.270 nan 0.000 0.429 226 E N 0.369 120.581 120.200 0.020 0.000 2.077 226 E HA -0.178 4.175 4.350 0.004 0.000 0.193 226 E C 1.931 178.520 176.600 -0.017 0.000 0.989 226 E CA 0.938 57.351 56.400 0.022 0.000 0.800 226 E CB -0.020 29.667 29.700 -0.022 0.000 0.746 226 E HN 0.329 nan 8.360 nan 0.000 0.452 227 L N -0.286 120.867 121.223 -0.117 0.000 2.109 227 L HA -0.108 4.235 4.340 0.004 0.000 0.207 227 L C 2.158 178.987 176.870 -0.068 0.000 1.086 227 L CA 0.539 55.294 54.840 -0.142 0.000 0.760 227 L CB -0.250 41.673 42.059 -0.227 0.000 0.910 227 L HN 0.118 nan 8.230 nan 0.000 0.437 228 F N -0.771 118.997 119.950 -0.303 0.000 2.293 228 F HA -0.014 4.516 4.527 0.004 0.000 0.297 228 F C 1.745 177.087 175.800 -0.763 0.000 1.089 228 F CA 0.777 58.404 58.000 -0.621 0.000 1.377 228 F CB -0.434 38.056 39.000 -0.850 0.000 1.051 228 F HN -0.025 nan 8.300 nan 0.000 0.511 229 F N -1.160 118.874 119.950 0.141 0.000 2.746 229 F HA 0.397 4.927 4.527 0.004 0.000 0.320 229 F C 1.502 177.349 175.800 0.078 0.000 1.097 229 F CA -0.484 57.579 58.000 0.105 0.000 1.195 229 F CB -0.678 38.383 39.000 0.102 0.000 1.056 229 F HN -0.204 nan 8.300 nan 0.000 0.562 230 G N 0.294 109.189 108.800 0.158 0.000 2.611 230 G HA2 0.153 4.116 3.960 0.004 0.000 0.273 230 G HA3 0.153 4.116 3.960 0.004 0.000 0.273 230 G C -0.338 174.641 174.900 0.132 0.000 1.305 230 G CA -0.399 44.770 45.100 0.114 0.000 1.010 230 G HN 0.215 nan 8.290 nan 0.000 0.509 231 E N -1.127 119.152 120.200 0.132 0.000 2.408 231 E HA 0.050 4.403 4.350 0.004 0.000 0.259 231 E C -0.760 175.963 176.600 0.204 0.000 1.110 231 E CA -0.486 56.032 56.400 0.195 0.000 0.929 231 E CB 0.440 30.224 29.700 0.139 0.000 0.971 231 E HN 0.342 nan 8.360 nan 0.000 0.438 232 W N 2.498 123.806 121.300 0.014 0.000 2.287 232 W HA 0.140 4.803 4.660 0.004 0.000 0.313 232 W C 0.447 176.968 176.519 0.004 0.000 1.267 232 W CA -0.444 56.903 57.345 0.003 0.000 1.201 232 W CB 0.949 30.409 29.460 -0.001 0.000 1.196 232 W HN 0.405 nan 8.180 nan 0.000 0.536 233 S N 1.839 117.631 115.700 0.154 0.000 2.624 233 S HA 0.065 4.538 4.470 0.004 0.000 0.263 233 S C 0.866 175.555 174.600 0.148 0.000 1.287 233 S CA -0.364 57.901 58.200 0.109 0.000 0.990 233 S CB 1.092 64.316 63.200 0.040 0.000 0.950 233 S HN 0.561 nan 8.310 nan 0.000 0.561 234 Q N 0.124 119.983 119.800 0.099 0.000 2.224 234 Q HA -0.004 4.339 4.340 0.004 0.000 0.203 234 Q C 1.992 178.046 176.000 0.089 0.000 0.970 234 Q CA 1.376 57.234 55.803 0.092 0.000 0.865 234 Q CB -0.609 28.164 28.738 0.058 0.000 0.922 234 Q HN 0.683 nan 8.270 nan 0.000 0.445 235 V N -0.057 119.897 119.914 0.067 0.000 2.548 235 V HA -0.201 3.921 4.120 0.004 0.000 0.249 235 V C 1.718 177.846 176.094 0.057 0.000 1.055 235 V CA 1.735 64.062 62.300 0.046 0.000 1.065 235 V CB -0.470 31.364 31.823 0.018 0.000 0.681 235 V HN 0.327 nan 8.190 nan 0.000 0.462 236 E N 0.457 120.700 120.200 0.072 0.000 2.028 236 E HA -0.177 4.176 4.350 0.004 0.000 0.190 236 E C 2.267 179.100 176.600 0.387 0.000 0.984 236 E CA 0.989 57.440 56.400 0.086 0.000 0.800 236 E CB -0.177 29.439 29.700 -0.141 0.000 0.758 236 E HN 0.458 nan 8.360 nan 0.000 0.448 237 K N 0.760 121.431 120.400 0.452 0.000 2.218 237 K HA -0.220 4.103 4.320 0.004 0.000 0.205 237 K C 1.896 178.594 176.600 0.164 0.000 1.046 237 K CA 1.332 57.807 56.287 0.313 0.000 0.933 237 K CB 0.087 32.690 32.500 0.171 0.000 0.728 237 K HN 0.106 nan 8.250 nan 0.000 0.454 238 E N -0.253 120.028 120.200 0.135 0.000 2.060 238 E HA -0.058 4.294 4.350 0.004 0.000 0.189 238 E C 1.931 178.580 176.600 0.082 0.000 0.974 238 E CA 0.721 57.170 56.400 0.082 0.000 0.808 238 E CB 0.072 29.807 29.700 0.059 0.000 0.768 238 E HN 0.233 nan 8.360 nan 0.000 0.453 239 M N 0.471 120.127 119.600 0.093 0.000 2.195 239 M HA -0.202 4.280 4.480 0.004 0.000 0.260 239 M C 2.185 178.543 176.300 0.095 0.000 1.066 239 M CA 0.901 56.246 55.300 0.075 0.000 1.089 239 M CB -0.088 32.542 32.600 0.051 0.000 1.377 239 M HN 0.146 nan 8.290 nan 0.000 0.411 240 L N 0.347 121.661 121.223 0.152 0.000 2.093 240 L HA -0.207 4.136 4.340 0.004 0.000 0.208 240 L C 2.312 179.217 176.870 0.059 0.000 1.085 240 L CA 1.839 56.755 54.840 0.126 0.000 0.755 240 L CB -0.413 41.725 42.059 0.131 0.000 0.904 240 L HN 0.329 nan 8.230 nan 0.000 0.435 241 Q N -1.646 118.182 119.800 0.047 0.000 2.123 241 Q HA -0.104 4.239 4.340 0.004 0.000 0.199 241 Q C 2.112 178.128 176.000 0.028 0.000 0.966 241 Q CA 1.492 57.311 55.803 0.026 0.000 0.845 241 Q CB -0.245 28.505 28.738 0.020 0.000 0.907 241 Q HN 0.422 nan 8.270 nan 0.000 0.439 242 V N 0.985 120.919 119.914 0.034 0.000 2.427 242 V HA -0.162 3.961 4.120 0.004 0.000 0.248 242 V C 2.288 178.400 176.094 0.030 0.000 1.051 242 V CA 1.933 64.250 62.300 0.029 0.000 1.048 242 V CB -1.219 30.620 31.823 0.027 0.000 0.666 242 V HN 0.492 nan 8.190 nan 0.000 0.456 243 G N -0.779 108.043 108.800 0.037 0.000 2.421 243 G HA2 -0.255 3.708 3.960 0.004 0.000 0.216 243 G HA3 -0.255 3.708 3.960 0.004 0.000 0.216 243 G C 1.549 176.471 174.900 0.036 0.000 1.171 243 G CA 0.812 45.935 45.100 0.039 0.000 0.775 243 G HN 0.503 nan 8.290 nan 0.000 0.543 244 E N 0.424 120.644 120.200 0.033 0.000 2.110 244 E HA -0.144 4.209 4.350 0.004 0.000 0.193 244 E C 2.442 179.056 176.600 0.024 0.000 0.988 244 E CA 1.071 57.487 56.400 0.027 0.000 0.804 244 E CB -0.047 29.664 29.700 0.018 0.000 0.745 244 E HN 0.387 nan 8.360 nan 0.000 0.458 245 K N 0.017 120.430 120.400 0.022 0.000 2.031 245 K HA -0.145 4.178 4.320 0.004 0.000 0.205 245 K C 2.298 178.911 176.600 0.022 0.000 1.049 245 K CA 1.227 57.526 56.287 0.020 0.000 0.939 245 K CB -0.136 32.374 32.500 0.017 0.000 0.717 245 K HN -0.105 nan 8.250 nan 0.000 0.438 246 R N 0.999 121.514 120.500 0.025 0.000 2.120 246 R HA -0.091 4.252 4.340 0.004 0.000 0.234 246 R C 1.979 178.298 176.300 0.032 0.000 1.123 246 R CA 0.927 57.043 56.100 0.026 0.000 0.975 246 R CB -0.383 29.933 30.300 0.026 0.000 0.866 246 R HN 0.086 nan 8.270 nan 0.000 0.446 247 L N 0.700 121.944 121.223 0.035 0.000 2.044 247 L HA -0.049 4.293 4.340 0.004 0.000 0.205 247 L C 1.403 178.295 176.870 0.038 0.000 1.075 247 L CA 1.736 56.601 54.840 0.042 0.000 0.747 247 L CB -0.753 41.333 42.059 0.045 0.000 0.903 247 L HN 0.212 nan 8.230 nan 0.000 0.435 248 N N 0.030 118.749 118.700 0.031 0.000 2.137 248 N HA -0.226 4.516 4.740 0.004 0.000 0.190 248 N C 1.705 177.231 175.510 0.027 0.000 1.017 248 N CA 1.550 54.615 53.050 0.026 0.000 0.859 248 N CB -0.155 38.344 38.487 0.021 0.000 1.002 248 N HN 0.526 nan 8.380 nan 0.000 0.428 249 E N 0.494 120.709 120.200 0.026 0.000 2.038 249 E HA -0.120 4.233 4.350 0.004 0.000 0.195 249 E C 2.067 178.684 176.600 0.030 0.000 1.000 249 E CA 0.743 57.158 56.400 0.024 0.000 0.803 249 E CB -0.203 29.510 29.700 0.022 0.000 0.750 249 E HN 0.305 nan 8.360 nan 0.000 0.448 250 L N 0.750 121.995 121.223 0.037 0.000 2.201 250 L HA -0.080 4.262 4.340 0.004 0.000 0.212 250 L C 1.240 178.144 176.870 0.057 0.000 1.105 250 L CA 0.406 55.274 54.840 0.047 0.000 0.775 250 L CB -0.077 42.015 42.059 0.054 0.000 0.913 250 L HN 0.022 nan 8.230 nan 0.000 0.440 251 L N 0.000 121.253 121.223 0.050 0.000 2.949 251 L HA 0.000 4.343 4.340 0.004 0.000 0.249 251 L CA 0.000 54.869 54.840 0.049 0.000 0.813 251 L CB 0.000 42.084 42.059 0.041 0.000 0.961 251 L HN 0.000 nan 8.230 nan 0.000 0.502