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 1ajp_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSSEIKIVRD EYGMPHIYAN DTWHLFYGYG YVVAQDRLFQ MEMARRSTQG DATA SEQUENCE TVAEVLGKDF VKFDKDIRRN YWPDAIRAQI AALSPEDMSI LQGYADGMNA DATA SEQUENCE WIDKVNTNPE TLLPKQFNTF GFTPKRWEPF DVAMIFVGTM ANRFSDSTSE DATA SEQUENCE IDNLALLTAL KDKYGVSQGM AVFNQLKWLV NPSAPTTIAV QESNYPLKFN DATA SEQUENCE QQNSQT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.542 174.600 -0.097 0.000 1.055 3 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 3 S CB 0.000 63.163 63.200 -0.062 0.000 0.593 4 S N 2.278 117.916 115.700 -0.103 0.000 2.515 4 S HA -0.053 4.415 4.470 -0.003 0.000 0.231 4 S C 1.716 176.085 174.600 -0.385 0.000 0.987 4 S CA 1.074 59.176 58.200 -0.163 0.000 0.936 4 S CB -0.096 63.063 63.200 -0.069 0.000 0.766 4 S HN 0.954 nan 8.310 nan 0.000 0.528 5 S N 0.603 116.135 115.700 -0.281 0.000 2.540 5 S HA 0.159 4.627 4.470 -0.003 0.000 0.218 5 S C 0.176 174.625 174.600 -0.252 0.000 0.977 5 S CA -0.509 57.519 58.200 -0.286 0.000 0.918 5 S CB -0.116 63.041 63.200 -0.072 0.000 0.806 5 S HN 0.528 nan 8.310 nan 0.000 0.496 6 E N 1.265 121.330 120.200 -0.224 0.000 2.259 6 E HA 0.516 4.864 4.350 -0.003 0.000 0.281 6 E C -1.035 175.508 176.600 -0.094 0.000 1.027 6 E CA -0.592 55.736 56.400 -0.119 0.000 0.838 6 E CB 0.639 30.291 29.700 -0.079 0.000 1.066 6 E HN 0.455 nan 8.360 nan 0.000 0.401 7 I N 4.741 125.287 120.570 -0.040 0.000 2.410 7 I HA 0.283 4.451 4.170 -0.003 0.000 0.286 7 I C -0.188 175.943 176.117 0.024 0.000 1.009 7 I CA -0.801 60.503 61.300 0.006 0.000 1.111 7 I CB 1.554 39.560 38.000 0.011 0.000 1.262 7 I HN 0.433 nan 8.210 nan 0.000 0.443 8 K N 7.681 128.124 120.400 0.072 0.000 2.213 8 K HA 0.621 4.940 4.320 -0.003 0.000 0.270 8 K C -1.183 175.514 176.600 0.161 0.000 1.002 8 K CA -0.534 55.806 56.287 0.088 0.000 0.868 8 K CB 1.220 33.754 32.500 0.056 0.000 1.093 8 K HN 0.582 nan 8.250 nan 0.000 0.454 9 I N 4.689 125.329 120.570 0.117 0.000 2.354 9 I HA 0.203 4.371 4.170 -0.003 0.000 0.286 9 I C -0.707 175.484 176.117 0.123 0.000 1.007 9 I CA -1.012 60.361 61.300 0.122 0.000 1.167 9 I CB 1.848 39.901 38.000 0.088 0.000 1.320 9 I HN 0.176 nan 8.210 nan 0.000 0.458 10 V N 6.920 126.940 119.914 0.177 0.000 2.370 10 V HA 0.450 4.569 4.120 -0.003 0.000 0.283 10 V C 0.201 176.383 176.094 0.146 0.000 1.023 10 V CA -0.645 61.743 62.300 0.147 0.000 0.857 10 V CB 1.478 33.408 31.823 0.179 0.000 0.985 10 V HN 0.645 nan 8.190 nan 0.000 0.443 11 R N 2.882 123.437 120.500 0.090 0.000 2.407 11 R HA 0.445 4.784 4.340 -0.003 0.000 0.303 11 R C -0.374 175.976 176.300 0.083 0.000 0.981 11 R CA -0.699 55.450 56.100 0.082 0.000 0.905 11 R CB 1.461 31.780 30.300 0.033 0.000 1.099 11 R HN 0.903 nan 8.270 nan 0.000 0.459 12 D N 1.156 121.624 120.400 0.114 0.000 2.469 12 D HA -0.021 4.618 4.640 -0.003 0.000 0.278 12 D C 0.400 176.723 176.300 0.038 0.000 1.231 12 D CA -0.407 53.647 54.000 0.090 0.000 1.075 12 D CB 0.339 41.225 40.800 0.143 0.000 1.121 12 D HN 0.425 nan 8.370 nan 0.000 0.571 13 E N -1.499 118.706 120.200 0.009 0.000 2.338 13 E HA -0.121 4.227 4.350 -0.003 0.000 0.197 13 E C 0.749 177.181 176.600 -0.278 0.000 1.007 13 E CA 1.087 57.406 56.400 -0.134 0.000 0.849 13 E CB -0.616 28.971 29.700 -0.189 0.000 0.774 13 E HN 0.463 nan 8.360 nan 0.000 0.506 14 Y N -0.479 119.828 120.300 0.012 0.000 2.507 14 Y HA 0.367 4.916 4.550 -0.003 0.000 0.254 14 Y C 1.539 177.438 175.900 -0.003 0.000 1.171 14 Y CA 0.103 58.205 58.100 0.004 0.000 1.238 14 Y CB 1.065 39.527 38.460 0.003 0.000 1.148 14 Y HN 0.158 nan 8.280 nan 0.000 0.525 15 G N 0.577 109.423 108.800 0.076 0.000 2.175 15 G HA2 -0.333 3.626 3.960 -0.003 0.000 0.244 15 G HA3 -0.333 3.626 3.960 -0.003 0.000 0.244 15 G C 0.370 175.290 174.900 0.032 0.000 0.982 15 G CA 0.021 45.142 45.100 0.036 0.000 0.641 15 G HN 0.308 nan 8.290 nan 0.000 0.527 16 M N 2.896 122.534 119.600 0.063 0.000 2.227 16 M HA 0.426 4.904 4.480 -0.003 0.000 0.349 16 M C -2.004 174.287 176.300 -0.015 0.000 1.443 16 M CA -1.678 53.624 55.300 0.002 0.000 1.110 16 M CB 0.772 33.378 32.600 0.010 0.000 1.773 16 M HN 0.024 nan 8.290 nan 0.000 0.463 17 P HA 0.193 nan 4.420 nan 0.000 0.281 17 P C -1.632 175.518 177.300 -0.250 0.000 1.252 17 P CA 0.112 63.152 63.100 -0.099 0.000 0.778 17 P CB 0.364 31.990 31.700 -0.125 0.000 0.895 18 H N 2.378 121.397 119.070 -0.085 0.000 2.481 18 H HA 0.392 4.946 4.556 -0.003 0.000 0.333 18 H C 0.064 175.268 175.328 -0.206 0.000 1.066 18 H CA -0.502 55.442 56.048 -0.172 0.000 1.209 18 H CB 0.818 30.526 29.762 -0.090 0.000 1.445 18 H HN 0.227 nan 8.280 nan 0.000 0.488 19 I N 4.367 124.775 120.570 -0.271 0.000 2.321 19 I HA 0.156 4.324 4.170 -0.003 0.000 0.291 19 I C -0.645 175.248 176.117 -0.374 0.000 0.998 19 I CA -0.709 60.462 61.300 -0.215 0.000 1.227 19 I CB 0.198 38.072 38.000 -0.209 0.000 1.368 19 I HN 0.582 nan 8.210 nan 0.000 0.466 20 Y N 4.662 124.947 120.300 -0.024 0.000 2.328 20 Y HA 0.734 5.281 4.550 -0.004 0.000 0.336 20 Y C 0.369 176.255 175.900 -0.023 0.000 0.960 20 Y CA -0.578 57.509 58.100 -0.022 0.000 1.134 20 Y CB 1.928 40.378 38.460 -0.016 0.000 1.166 20 Y HN 0.728 nan 8.280 nan 0.000 0.464 21 A N 2.182 125.055 122.820 0.088 0.000 2.610 21 A HA 0.497 4.815 4.320 -0.003 0.000 0.291 21 A C -0.497 177.124 177.584 0.062 0.000 1.086 21 A CA -0.869 51.207 52.037 0.065 0.000 0.677 21 A CB 1.226 20.276 19.000 0.083 0.000 1.278 21 A HN 0.680 nan 8.150 nan 0.000 0.414 22 N N -0.026 118.706 118.700 0.053 0.000 2.294 22 N HA 0.104 4.843 4.740 -0.003 0.000 0.186 22 N C -0.746 174.830 175.510 0.110 0.000 1.107 22 N CA 0.951 54.036 53.050 0.058 0.000 0.884 22 N CB 0.752 39.250 38.487 0.017 0.000 1.030 22 N HN 0.856 nan 8.380 nan 0.000 0.482 23 D N -1.883 118.633 120.400 0.194 0.000 2.566 23 D HA 0.261 4.899 4.640 -0.003 0.000 0.254 23 D C 0.799 177.268 176.300 0.281 0.000 1.090 23 D CA -0.533 53.609 54.000 0.237 0.000 1.034 23 D CB 0.467 41.430 40.800 0.272 0.000 1.434 23 D HN -0.329 nan 8.370 nan 0.000 0.509 24 T N -0.668 114.057 114.554 0.285 0.000 2.607 24 T HA -0.180 4.168 4.350 -0.003 0.000 0.267 24 T C 1.210 176.161 174.700 0.419 0.000 1.049 24 T CA 1.816 64.130 62.100 0.356 0.000 1.162 24 T CB -0.646 68.403 68.868 0.303 0.000 0.863 24 T HN 0.570 nan 8.240 nan 0.000 0.424 25 W N 1.337 122.743 121.300 0.177 0.000 2.338 25 W HA -0.182 4.477 4.660 -0.002 0.000 0.304 25 W C 2.184 178.729 176.519 0.044 0.000 1.212 25 W CA 1.570 58.974 57.345 0.098 0.000 1.264 25 W CB -0.434 29.005 29.460 -0.035 0.000 1.142 25 W HN 0.480 nan 8.180 nan 0.000 0.512 26 H N -0.941 118.312 119.070 0.306 0.000 2.357 26 H HA -0.153 4.401 4.556 -0.003 0.000 0.301 26 H C 1.967 177.288 175.328 -0.010 0.000 1.082 26 H CA 1.908 57.997 56.048 0.070 0.000 1.342 26 H CB -0.692 29.137 29.762 0.113 0.000 1.389 26 H HN 0.104 nan 8.280 nan 0.000 0.511 27 L N -0.241 121.052 121.223 0.118 0.000 2.012 27 L HA -0.162 4.176 4.340 -0.003 0.000 0.210 27 L C 1.411 178.146 176.870 -0.227 0.000 1.073 27 L CA 1.686 56.471 54.840 -0.091 0.000 0.748 27 L CB -0.575 41.372 42.059 -0.187 0.000 0.891 27 L HN 0.171 nan 8.230 nan 0.000 0.431 28 F N -2.570 117.408 119.950 0.045 0.000 2.558 28 F HA -0.095 4.430 4.527 -0.004 0.000 0.298 28 F C 2.122 177.869 175.800 -0.087 0.000 1.119 28 F CA 0.814 58.843 58.000 0.049 0.000 1.451 28 F CB -0.560 38.488 39.000 0.079 0.000 1.091 28 F HN 0.160 nan 8.300 nan 0.000 0.563 29 Y N 0.654 120.809 120.300 -0.241 0.000 2.220 29 Y HA 0.024 4.575 4.550 0.002 0.000 0.291 29 Y C 2.386 178.159 175.900 -0.213 0.000 1.129 29 Y CA 1.264 59.126 58.100 -0.396 0.000 1.161 29 Y CB -0.892 37.098 38.460 -0.784 0.000 0.997 29 Y HN -0.004 nan 8.280 nan 0.000 0.522 30 G N -0.299 108.574 108.800 0.122 0.000 2.440 30 G HA2 -0.354 3.605 3.960 -0.003 0.000 0.218 30 G HA3 -0.354 3.605 3.960 -0.003 0.000 0.218 30 G C 1.629 176.549 174.900 0.033 0.000 1.154 30 G CA 1.137 46.283 45.100 0.077 0.000 0.767 30 G HN 0.508 nan 8.290 nan 0.000 0.552 31 Y N 2.296 122.473 120.300 -0.204 0.000 2.145 31 Y HA -0.061 4.487 4.550 -0.004 0.000 0.286 31 Y C 2.754 178.397 175.900 -0.429 0.000 1.145 31 Y CA 1.204 59.146 58.100 -0.263 0.000 1.148 31 Y CB -0.950 37.385 38.460 -0.209 0.000 0.981 31 Y HN 0.131 nan 8.280 nan 0.000 0.507 32 G N -1.115 107.353 108.800 -0.554 0.000 2.442 32 G HA2 -0.363 3.596 3.960 -0.003 0.000 0.219 32 G HA3 -0.363 3.596 3.960 -0.003 0.000 0.219 32 G C 1.708 176.308 174.900 -0.500 0.000 1.141 32 G CA 1.028 45.554 45.100 -0.956 0.000 0.763 32 G HN 0.535 nan 8.290 nan 0.000 0.554 33 Y N 1.643 121.683 120.300 -0.433 0.000 2.163 33 Y HA -0.152 4.398 4.550 0.000 0.000 0.288 33 Y C 2.931 178.634 175.900 -0.327 0.000 1.136 33 Y CA 2.037 59.949 58.100 -0.313 0.000 1.147 33 Y CB -0.317 38.019 38.460 -0.206 0.000 0.987 33 Y HN 0.120 nan 8.280 nan 0.000 0.509 34 V N -2.943 116.876 119.914 -0.158 0.000 2.515 34 V HA -0.153 3.965 4.120 -0.003 0.000 0.250 34 V C 2.016 177.942 176.094 -0.280 0.000 1.058 34 V CA 1.554 63.702 62.300 -0.252 0.000 1.064 34 V CB -1.410 30.344 31.823 -0.116 0.000 0.675 34 V HN 0.233 nan 8.190 nan 0.000 0.461 35 V N 1.363 121.139 119.914 -0.231 0.000 2.295 35 V HA -0.178 3.941 4.120 -0.003 0.000 0.246 35 V C 3.153 179.084 176.094 -0.271 0.000 1.049 35 V CA 2.309 64.483 62.300 -0.210 0.000 1.024 35 V CB -1.360 30.314 31.823 -0.248 0.000 0.648 35 V HN 0.648 nan 8.190 nan 0.000 0.447 36 A N -1.175 121.428 122.820 -0.362 0.000 1.972 36 A HA -0.284 4.034 4.320 -0.003 0.000 0.219 36 A C 2.190 179.509 177.584 -0.442 0.000 1.169 36 A CA 1.920 53.778 52.037 -0.298 0.000 0.635 36 A CB -0.441 18.439 19.000 -0.200 0.000 0.810 36 A HN 0.635 nan 8.150 nan 0.000 0.446 37 Q N -0.734 118.592 119.800 -0.789 0.000 2.046 37 Q HA -0.156 4.182 4.340 -0.003 0.000 0.200 37 Q C 1.299 177.068 176.000 -0.385 0.000 0.975 37 Q CA 1.550 56.805 55.803 -0.913 0.000 0.836 37 Q CB -0.091 28.032 28.738 -1.026 0.000 0.896 37 Q HN 0.615 nan 8.270 nan 0.000 0.428 38 D N -0.512 119.728 120.400 -0.267 0.000 2.162 38 D HA -0.021 4.618 4.640 -0.003 0.000 0.205 38 D C 0.779 177.046 176.300 -0.055 0.000 0.964 38 D CA 0.871 54.792 54.000 -0.132 0.000 0.847 38 D CB 0.339 41.074 40.800 -0.109 0.000 0.988 38 D HN 0.012 nan 8.370 nan 0.000 0.480 39 R N 0.619 121.090 120.500 -0.048 0.000 2.698 39 R HA 0.186 4.524 4.340 -0.003 0.000 0.422 39 R C 1.218 177.552 176.300 0.056 0.000 1.073 39 R CA -0.249 55.859 56.100 0.014 0.000 1.054 39 R CB -0.018 30.287 30.300 0.008 0.000 1.373 39 R HN 0.080 nan 8.270 nan 0.000 0.593 40 L N 0.313 121.600 121.223 0.107 0.000 2.017 40 L HA -0.061 4.278 4.340 -0.003 0.000 0.208 40 L C 1.814 178.877 176.870 0.322 0.000 1.073 40 L CA 1.813 56.784 54.840 0.219 0.000 0.745 40 L CB -0.484 41.770 42.059 0.326 0.000 0.894 40 L HN 0.189 nan 8.230 nan 0.000 0.432 41 F N -0.039 119.972 119.950 0.101 0.000 2.146 41 F HA -0.227 4.298 4.527 -0.003 0.000 0.298 41 F C 2.670 178.431 175.800 -0.065 0.000 1.096 41 F CA 2.024 59.925 58.000 -0.166 0.000 1.275 41 F CB -0.372 38.388 39.000 -0.400 0.000 1.008 41 F HN 0.335 nan 8.300 nan 0.000 0.480 42 Q N -0.337 119.474 119.800 0.017 0.000 2.050 42 Q HA -0.223 4.115 4.340 -0.003 0.000 0.202 42 Q C 2.090 178.066 176.000 -0.040 0.000 0.980 42 Q CA 1.820 57.597 55.803 -0.043 0.000 0.840 42 Q CB -0.123 28.637 28.738 0.037 0.000 0.898 42 Q HN 0.315 nan 8.270 nan 0.000 0.424 43 M N 0.439 120.073 119.600 0.057 0.000 2.213 43 M HA -0.137 4.341 4.480 -0.003 0.000 0.263 43 M C 1.965 178.465 176.300 0.334 0.000 1.062 43 M CA 1.475 56.882 55.300 0.178 0.000 1.105 43 M CB -0.821 31.841 32.600 0.104 0.000 1.385 43 M HN 0.269 nan 8.290 nan 0.000 0.417 44 E N 0.347 120.687 120.200 0.234 0.000 2.158 44 E HA -0.095 4.253 4.350 -0.003 0.000 0.191 44 E C 1.804 178.371 176.600 -0.055 0.000 0.982 44 E CA 1.074 57.613 56.400 0.231 0.000 0.823 44 E CB 0.055 29.969 29.700 0.357 0.000 0.766 44 E HN 0.196 nan 8.360 nan 0.000 0.468 45 M N 0.050 119.472 119.600 -0.297 0.000 2.349 45 M HA 0.207 4.686 4.480 -0.003 0.000 0.266 45 M C 2.128 178.314 176.300 -0.190 0.000 1.076 45 M CA 1.179 56.267 55.300 -0.353 0.000 1.126 45 M CB -0.996 31.266 32.600 -0.563 0.000 1.392 45 M HN 0.280 nan 8.290 nan 0.000 0.440 46 A N 0.264 123.025 122.820 -0.098 0.000 1.930 46 A HA -0.177 4.141 4.320 -0.003 0.000 0.217 46 A C 2.361 179.921 177.584 -0.039 0.000 1.175 46 A CA 1.790 53.805 52.037 -0.037 0.000 0.627 46 A CB -0.654 18.363 19.000 0.027 0.000 0.815 46 A HN 0.487 nan 8.150 nan 0.000 0.443 47 R N -0.223 120.258 120.500 -0.032 0.000 2.081 47 R HA -0.110 4.228 4.340 -0.003 0.000 0.235 47 R C 2.179 178.376 176.300 -0.170 0.000 1.131 47 R CA 1.670 57.663 56.100 -0.179 0.000 0.960 47 R CB -0.272 29.752 30.300 -0.460 0.000 0.856 47 R HN 0.489 nan 8.270 nan 0.000 0.436 48 R N -0.159 120.255 120.500 -0.144 0.000 2.189 48 R HA 0.032 4.371 4.340 -0.003 0.000 0.218 48 R C 2.254 178.532 176.300 -0.037 0.000 1.074 48 R CA 1.306 57.333 56.100 -0.121 0.000 0.991 48 R CB 0.065 30.260 30.300 -0.174 0.000 0.883 48 R HN 0.219 nan 8.270 nan 0.000 0.457 49 S N 0.136 115.824 115.700 -0.020 0.000 2.377 49 S HA -0.093 4.376 4.470 -0.003 0.000 0.223 49 S C 2.030 176.683 174.600 0.088 0.000 1.030 49 S CA 1.702 59.984 58.200 0.136 0.000 0.970 49 S CB -0.089 63.151 63.200 0.066 0.000 0.830 49 S HN 0.522 nan 8.310 nan 0.000 0.473 50 T N -0.155 114.368 114.554 -0.052 0.000 3.085 50 T HA 0.123 4.471 4.350 -0.003 0.000 0.263 50 T C 1.353 175.910 174.700 -0.238 0.000 1.127 50 T CA 0.549 62.551 62.100 -0.164 0.000 1.103 50 T CB -0.109 68.636 68.868 -0.205 0.000 0.921 50 T HN 0.328 nan 8.240 nan 0.000 0.510 51 Q N 0.274 119.994 119.800 -0.134 0.000 2.280 51 Q HA 0.363 4.701 4.340 -0.003 0.000 0.228 51 Q C 1.028 177.033 176.000 0.010 0.000 0.857 51 Q CA 0.117 55.884 55.803 -0.061 0.000 0.939 51 Q CB 0.924 29.649 28.738 -0.022 0.000 1.114 51 Q HN 0.667 nan 8.270 nan 0.000 0.514 52 G N 2.203 111.000 108.800 -0.005 0.000 2.291 52 G HA2 -0.223 3.736 3.960 -0.003 0.000 0.271 52 G HA3 -0.223 3.736 3.960 -0.003 0.000 0.271 52 G C 0.286 175.209 174.900 0.037 0.000 1.099 52 G CA 0.560 45.669 45.100 0.015 0.000 0.919 52 G HN 0.330 nan 8.290 nan 0.000 0.496 53 T N -3.420 111.144 114.554 0.018 0.000 3.380 53 T HA 0.481 4.829 4.350 -0.003 0.000 0.289 53 T C 1.690 176.344 174.700 -0.077 0.000 1.012 53 T CA 0.570 62.654 62.100 -0.028 0.000 0.944 53 T CB 0.945 69.776 68.868 -0.062 0.000 1.172 53 T HN 0.387 nan 8.240 nan 0.000 0.502 54 V N 1.273 121.164 119.914 -0.038 0.000 2.379 54 V HA -0.005 4.114 4.120 -0.003 0.000 0.245 54 V C 3.079 179.063 176.094 -0.182 0.000 1.044 54 V CA 1.956 64.143 62.300 -0.189 0.000 1.036 54 V CB -1.072 30.605 31.823 -0.244 0.000 0.664 54 V HN 0.721 nan 8.190 nan 0.000 0.453 55 A N 0.110 122.930 122.820 0.001 0.000 2.070 55 A HA -0.213 4.106 4.320 -0.003 0.000 0.220 55 A C 2.094 179.668 177.584 -0.017 0.000 1.159 55 A CA 1.611 53.679 52.037 0.053 0.000 0.656 55 A CB -0.415 18.657 19.000 0.119 0.000 0.800 55 A HN 0.692 nan 8.150 nan 0.000 0.453 56 E N -0.032 120.127 120.200 -0.067 0.000 2.110 56 E HA -0.137 4.211 4.350 -0.003 0.000 0.193 56 E C 1.808 178.327 176.600 -0.135 0.000 0.988 56 E CA 1.675 58.023 56.400 -0.085 0.000 0.804 56 E CB -0.361 29.277 29.700 -0.104 0.000 0.745 56 E HN 0.684 nan 8.360 nan 0.000 0.458 57 V N -2.156 117.610 119.914 -0.247 0.000 3.431 57 V HA 0.121 4.240 4.120 -0.003 0.000 0.253 57 V C 1.696 177.719 176.094 -0.118 0.000 1.184 57 V CA 0.377 62.501 62.300 -0.294 0.000 1.104 57 V CB -0.102 31.207 31.823 -0.858 0.000 0.799 57 V HN 0.128 nan 8.190 nan 0.000 0.462 58 L N 0.903 122.045 121.223 -0.135 0.000 2.731 58 L HA 0.710 5.049 4.340 -0.003 0.000 0.240 58 L C 1.231 178.172 176.870 0.117 0.000 1.120 58 L CA 0.589 55.403 54.840 -0.044 0.000 0.913 58 L CB 0.195 42.056 42.059 -0.330 0.000 1.213 58 L HN 0.633 nan 8.230 nan 0.000 0.515 59 G N 1.811 110.674 108.800 0.105 0.000 2.582 59 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.222 59 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.222 59 G C 0.468 175.476 174.900 0.181 0.000 1.311 59 G CA 0.044 45.226 45.100 0.136 0.000 0.915 59 G HN 0.275 nan 8.290 nan 0.000 0.528 60 K N -0.581 119.893 120.400 0.124 0.000 2.209 60 K HA -0.046 4.273 4.320 -0.003 0.000 0.204 60 K C 1.367 178.005 176.600 0.063 0.000 1.048 60 K CA 2.129 58.468 56.287 0.086 0.000 0.940 60 K CB -0.124 32.407 32.500 0.051 0.000 0.729 60 K HN 0.356 nan 8.250 nan 0.000 0.451 61 D N 0.585 121.013 120.400 0.047 0.000 2.263 61 D HA -0.114 4.525 4.640 -0.003 0.000 0.208 61 D C 0.900 177.019 176.300 -0.303 0.000 0.971 61 D CA 0.956 54.866 54.000 -0.151 0.000 0.867 61 D CB -0.117 40.516 40.800 -0.279 0.000 0.929 61 D HN 0.321 nan 8.370 nan 0.000 0.492 62 F N -0.095 119.874 119.950 0.033 0.000 2.664 62 F HA 0.094 4.619 4.527 -0.002 0.000 0.303 62 F C 1.985 177.857 175.800 0.121 0.000 1.092 62 F CA -0.201 57.841 58.000 0.070 0.000 1.305 62 F CB 0.208 39.218 39.000 0.017 0.000 1.054 62 F HN -0.227 nan 8.300 nan 0.000 0.565 63 V N 0.662 120.681 119.914 0.174 0.000 2.343 63 V HA -0.315 3.803 4.120 -0.003 0.000 0.247 63 V C 2.567 178.721 176.094 0.100 0.000 1.051 63 V CA 2.231 64.605 62.300 0.123 0.000 1.036 63 V CB -0.422 31.443 31.823 0.071 0.000 0.654 63 V HN 0.335 nan 8.190 nan 0.000 0.451 64 K N 0.074 120.520 120.400 0.077 0.000 2.057 64 K HA -0.221 4.098 4.320 -0.003 0.000 0.206 64 K C 2.098 178.741 176.600 0.073 0.000 1.050 64 K CA 1.907 58.225 56.287 0.052 0.000 0.935 64 K CB -0.519 31.997 32.500 0.027 0.000 0.715 64 K HN 0.332 nan 8.250 nan 0.000 0.439 65 F N 2.285 122.244 119.950 0.014 0.000 2.069 65 F HA -0.255 4.271 4.527 -0.003 0.000 0.298 65 F C 1.618 177.449 175.800 0.052 0.000 1.113 65 F CA 2.168 60.193 58.000 0.043 0.000 1.214 65 F CB -0.432 38.638 39.000 0.117 0.000 0.978 65 F HN 0.142 nan 8.300 nan 0.000 0.474 66 D N 0.477 120.941 120.400 0.108 0.000 2.097 66 D HA -0.173 4.466 4.640 -0.003 0.000 0.195 66 D C 2.257 178.510 176.300 -0.079 0.000 0.989 66 D CA 1.425 55.429 54.000 0.007 0.000 0.827 66 D CB -0.355 40.513 40.800 0.112 0.000 0.966 66 D HN 0.366 nan 8.370 nan 0.000 0.456 67 K N 0.423 120.802 120.400 -0.034 0.000 2.097 67 K HA -0.128 4.190 4.320 -0.003 0.000 0.206 67 K C 1.584 178.138 176.600 -0.078 0.000 1.049 67 K CA 1.004 57.267 56.287 -0.041 0.000 0.933 67 K CB 0.024 32.514 32.500 -0.017 0.000 0.717 67 K HN 0.134 nan 8.250 nan 0.000 0.442 68 D N 0.963 121.285 120.400 -0.131 0.000 2.117 68 D HA -0.132 4.506 4.640 -0.003 0.000 0.198 68 D C 1.948 178.143 176.300 -0.174 0.000 0.982 68 D CA 0.831 54.746 54.000 -0.142 0.000 0.828 68 D CB -0.098 40.609 40.800 -0.155 0.000 0.967 68 D HN 0.059 nan 8.370 nan 0.000 0.464 69 I N 1.176 121.550 120.570 -0.327 0.000 2.151 69 I HA -0.244 3.924 4.170 -0.003 0.000 0.243 69 I C 2.378 178.495 176.117 -0.000 0.000 1.080 69 I CA 1.246 62.392 61.300 -0.257 0.000 1.339 69 I CB -0.791 36.969 38.000 -0.401 0.000 1.039 69 I HN 0.033 nan 8.210 nan 0.000 0.409 70 R N 0.148 120.660 120.500 0.020 0.000 2.115 70 R HA -0.090 4.249 4.340 -0.003 0.000 0.230 70 R C 2.305 178.642 176.300 0.062 0.000 1.111 70 R CA 0.828 56.986 56.100 0.097 0.000 0.976 70 R CB -0.223 30.085 30.300 0.013 0.000 0.870 70 R HN 0.377 nan 8.270 nan 0.000 0.445 71 R N 0.094 120.616 120.500 0.036 0.000 2.235 71 R HA -0.042 4.297 4.340 -0.003 0.000 0.213 71 R C 1.204 177.559 176.300 0.092 0.000 1.059 71 R CA 0.751 56.883 56.100 0.052 0.000 0.997 71 R CB -0.131 30.184 30.300 0.025 0.000 0.884 71 R HN 0.084 nan 8.270 nan 0.000 0.462 72 N N 0.042 118.809 118.700 0.112 0.000 2.314 72 N HA -0.026 4.713 4.740 -0.003 0.000 0.200 72 N C -1.143 174.518 175.510 0.252 0.000 1.135 72 N CA -0.045 53.081 53.050 0.126 0.000 0.835 72 N CB 0.301 38.814 38.487 0.043 0.000 0.989 72 N HN 0.154 nan 8.380 nan 0.000 0.478 73 Y N -3.613 116.737 120.300 0.083 0.000 2.725 73 Y HA 0.485 5.033 4.550 -0.003 0.000 0.333 73 Y C -1.958 174.095 175.900 0.254 0.000 1.242 73 Y CA -1.986 56.194 58.100 0.132 0.000 1.059 73 Y CB 0.391 38.889 38.460 0.065 0.000 1.306 73 Y HN -0.060 nan 8.280 nan 0.000 0.454 74 W N 5.402 126.545 121.300 -0.261 0.000 2.492 74 W HA 0.323 4.981 4.660 -0.003 0.000 0.287 74 W C -2.343 174.049 176.519 -0.211 0.000 1.008 74 W CA -2.101 55.082 57.345 -0.271 0.000 1.557 74 W CB 1.941 31.347 29.460 -0.090 0.000 1.419 74 W HN 0.556 nan 8.180 nan 0.000 0.408 75 P HA -0.226 nan 4.420 nan 0.000 0.216 75 P C 1.067 178.340 177.300 -0.045 0.000 1.150 75 P CA 1.733 64.749 63.100 -0.141 0.000 0.843 75 P CB 0.401 31.972 31.700 -0.215 0.000 0.787 76 D N -0.219 120.041 120.400 -0.234 0.000 2.178 76 D HA -0.106 4.532 4.640 -0.003 0.000 0.201 76 D C 2.054 178.428 176.300 0.125 0.000 0.980 76 D CA 1.559 55.521 54.000 -0.064 0.000 0.842 76 D CB -0.763 40.019 40.800 -0.030 0.000 0.948 76 D HN 0.150 nan 8.370 nan 0.000 0.472 77 A N 0.646 123.627 122.820 0.268 0.000 1.969 77 A HA -0.099 4.220 4.320 -0.003 0.000 0.218 77 A C 2.099 179.807 177.584 0.207 0.000 1.169 77 A CA 0.619 52.810 52.037 0.256 0.000 0.635 77 A CB -0.300 18.895 19.000 0.324 0.000 0.810 77 A HN 0.107 nan 8.150 nan 0.000 0.445 78 I N -0.116 120.602 120.570 0.247 0.000 2.286 78 I HA -0.159 4.009 4.170 -0.003 0.000 0.245 78 I C 2.462 178.723 176.117 0.240 0.000 1.104 78 I CA 1.188 62.643 61.300 0.258 0.000 1.397 78 I CB -1.277 36.936 38.000 0.355 0.000 1.072 78 I HN 0.369 nan 8.210 nan 0.000 0.417 79 R N 1.054 121.690 120.500 0.226 0.000 2.092 79 R HA -0.062 4.277 4.340 -0.003 0.000 0.231 79 R C 2.312 178.668 176.300 0.093 0.000 1.119 79 R CA 1.373 57.558 56.100 0.141 0.000 0.970 79 R CB -0.424 29.879 30.300 0.005 0.000 0.864 79 R HN 0.322 nan 8.270 nan 0.000 0.440 80 A N 1.412 124.285 122.820 0.089 0.000 2.019 80 A HA -0.208 4.110 4.320 -0.003 0.000 0.219 80 A C 1.989 179.617 177.584 0.073 0.000 1.164 80 A CA 1.233 53.314 52.037 0.073 0.000 0.644 80 A CB -0.246 18.801 19.000 0.077 0.000 0.805 80 A HN 0.360 nan 8.150 nan 0.000 0.449 81 Q N -0.747 119.106 119.800 0.089 0.000 2.187 81 Q HA 0.092 4.430 4.340 -0.003 0.000 0.199 81 Q C 1.897 177.934 176.000 0.062 0.000 0.957 81 Q CA 1.007 56.853 55.803 0.072 0.000 0.857 81 Q CB -0.170 28.615 28.738 0.078 0.000 0.929 81 Q HN 0.718 nan 8.270 nan 0.000 0.453 82 I N 0.791 121.408 120.570 0.079 0.000 2.315 82 I HA -0.224 3.945 4.170 -0.003 0.000 0.248 82 I C 2.263 178.414 176.117 0.055 0.000 1.117 82 I CA 0.889 62.231 61.300 0.070 0.000 1.404 82 I CB -0.273 37.789 38.000 0.104 0.000 1.071 82 I HN 0.142 nan 8.210 nan 0.000 0.419 83 A N 0.525 123.377 122.820 0.054 0.000 2.121 83 A HA 0.048 4.366 4.320 -0.003 0.000 0.218 83 A C 2.240 179.845 177.584 0.035 0.000 1.154 83 A CA 1.410 53.471 52.037 0.041 0.000 0.679 83 A CB -0.479 18.542 19.000 0.035 0.000 0.795 83 A HN 0.419 nan 8.150 nan 0.000 0.458 84 A N -0.687 122.154 122.820 0.035 0.000 2.307 84 A HA 0.493 4.812 4.320 -0.003 0.000 0.218 84 A C 0.704 178.302 177.584 0.024 0.000 1.228 84 A CA -0.339 51.715 52.037 0.029 0.000 0.857 84 A CB -0.339 18.679 19.000 0.030 0.000 0.897 84 A HN 0.420 nan 8.150 nan 0.000 0.495 85 L N 1.184 122.421 121.223 0.024 0.000 2.452 85 L HA 0.212 4.551 4.340 -0.003 0.000 0.267 85 L C 1.224 178.106 176.870 0.019 0.000 1.188 85 L CA -0.359 54.491 54.840 0.017 0.000 0.821 85 L CB 0.876 42.941 42.059 0.011 0.000 1.102 85 L HN 0.407 nan 8.230 nan 0.000 0.470 86 S N 1.444 117.153 115.700 0.016 0.000 2.600 86 S HA 0.214 4.682 4.470 -0.003 0.000 0.265 86 S C -1.825 172.790 174.600 0.025 0.000 1.325 86 S CA -1.037 57.175 58.200 0.020 0.000 1.002 86 S CB 0.935 64.146 63.200 0.019 0.000 0.921 86 S HN 0.431 nan 8.310 nan 0.000 0.554 87 P HA -0.074 nan 4.420 nan 0.000 0.215 87 P C 1.431 178.762 177.300 0.050 0.000 1.153 87 P CA 1.133 64.255 63.100 0.038 0.000 0.853 87 P CB 0.025 31.744 31.700 0.031 0.000 0.788 88 E N -0.030 120.199 120.200 0.048 0.000 2.031 88 E HA -0.181 4.167 4.350 -0.003 0.000 0.193 88 E C 1.694 178.318 176.600 0.040 0.000 0.994 88 E CA 1.497 57.932 56.400 0.059 0.000 0.800 88 E CB -1.024 28.708 29.700 0.053 0.000 0.752 88 E HN 0.132 nan 8.360 nan 0.000 0.447 89 D N -0.526 119.882 120.400 0.014 0.000 2.117 89 D HA -0.165 4.474 4.640 -0.003 0.000 0.197 89 D C 1.885 178.169 176.300 -0.026 0.000 0.987 89 D CA 1.201 55.187 54.000 -0.023 0.000 0.829 89 D CB -0.322 40.461 40.800 -0.029 0.000 0.961 89 D HN 0.225 nan 8.370 nan 0.000 0.460 90 M N 0.554 120.162 119.600 0.013 0.000 2.213 90 M HA -0.082 4.396 4.480 -0.003 0.000 0.263 90 M C 1.952 178.294 176.300 0.070 0.000 1.062 90 M CA 1.112 56.431 55.300 0.033 0.000 1.105 90 M CB -0.228 32.401 32.600 0.050 0.000 1.385 90 M HN -0.249 nan 8.290 nan 0.000 0.417 91 S N 0.546 116.309 115.700 0.104 0.000 2.370 91 S HA -0.123 4.346 4.470 -0.003 0.000 0.226 91 S C 1.797 176.477 174.600 0.133 0.000 1.033 91 S CA 1.681 60.008 58.200 0.210 0.000 1.011 91 S CB -0.572 62.773 63.200 0.241 0.000 0.852 91 S HN 0.609 nan 8.310 nan 0.000 0.457 92 I N 1.480 122.016 120.570 -0.057 0.000 2.087 92 I HA -0.274 3.894 4.170 -0.003 0.000 0.240 92 I C 2.097 178.082 176.117 -0.222 0.000 1.054 92 I CA 1.463 62.531 61.300 -0.387 0.000 1.311 92 I CB -0.543 37.081 38.000 -0.626 0.000 1.024 92 I HN 0.270 nan 8.210 nan 0.000 0.402 93 L N -0.253 120.885 121.223 -0.141 0.000 2.093 93 L HA -0.221 4.118 4.340 -0.003 0.000 0.208 93 L C 2.602 179.510 176.870 0.064 0.000 1.085 93 L CA 1.264 56.062 54.840 -0.071 0.000 0.755 93 L CB -0.610 41.413 42.059 -0.060 0.000 0.904 93 L HN 0.322 nan 8.230 nan 0.000 0.435 94 Q N 0.451 120.324 119.800 0.122 0.000 2.137 94 Q HA -0.046 4.293 4.340 -0.003 0.000 0.198 94 Q C 2.140 178.258 176.000 0.197 0.000 0.960 94 Q CA 1.555 57.486 55.803 0.213 0.000 0.847 94 Q CB -0.295 28.616 28.738 0.288 0.000 0.915 94 Q HN 0.336 nan 8.270 nan 0.000 0.448 95 G N -0.346 108.498 108.800 0.072 0.000 2.446 95 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.217 95 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.217 95 G C 1.249 176.055 174.900 -0.156 0.000 1.168 95 G CA 1.009 45.870 45.100 -0.399 0.000 0.771 95 G HN 0.473 nan 8.290 nan 0.000 0.551 96 Y N 1.959 122.197 120.300 -0.104 0.000 2.097 96 Y HA -0.050 4.499 4.550 -0.003 0.000 0.282 96 Y C 3.005 178.804 175.900 -0.168 0.000 1.152 96 Y CA 1.623 59.645 58.100 -0.130 0.000 1.136 96 Y CB -0.543 37.836 38.460 -0.135 0.000 0.975 96 Y HN 0.251 nan 8.280 nan 0.000 0.498 97 A N -0.057 122.898 122.820 0.225 0.000 1.933 97 A HA -0.195 4.123 4.320 -0.003 0.000 0.218 97 A C 1.961 179.578 177.584 0.056 0.000 1.175 97 A CA 1.987 54.136 52.037 0.185 0.000 0.628 97 A CB -0.823 18.332 19.000 0.258 0.000 0.814 97 A HN 0.556 nan 8.150 nan 0.000 0.444 98 D N -0.241 120.180 120.400 0.035 0.000 2.117 98 D HA -0.094 4.544 4.640 -0.003 0.000 0.197 98 D C 2.091 178.170 176.300 -0.368 0.000 0.987 98 D CA 1.516 55.526 54.000 0.017 0.000 0.829 98 D CB -0.783 40.187 40.800 0.283 0.000 0.961 98 D HN 0.441 nan 8.370 nan 0.000 0.460 99 G N 0.675 108.988 108.800 -0.810 0.000 2.432 99 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.219 99 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.219 99 G C 1.655 176.274 174.900 -0.468 0.000 1.135 99 G CA 0.502 44.868 45.100 -1.223 0.000 0.767 99 G HN 0.195 nan 8.290 nan 0.000 0.550 100 M N 0.464 119.846 119.600 -0.364 0.000 2.132 100 M HA -0.027 4.451 4.480 -0.003 0.000 0.263 100 M C 2.330 178.568 176.300 -0.103 0.000 1.065 100 M CA 0.958 56.085 55.300 -0.288 0.000 1.122 100 M CB -0.502 31.823 32.600 -0.459 0.000 1.365 100 M HN 0.102 nan 8.290 nan 0.000 0.411 101 N N 1.123 119.792 118.700 -0.053 0.000 2.166 101 N HA -0.079 4.659 4.740 -0.003 0.000 0.186 101 N C 1.761 177.310 175.510 0.066 0.000 1.019 101 N CA 1.649 54.731 53.050 0.053 0.000 0.856 101 N CB -0.456 38.092 38.487 0.103 0.000 0.993 101 N HN 0.332 nan 8.380 nan 0.000 0.426 102 A N 0.726 123.586 122.820 0.067 0.000 1.865 102 A HA -0.185 4.134 4.320 -0.003 0.000 0.217 102 A C 2.115 179.829 177.584 0.216 0.000 1.191 102 A CA 1.286 53.432 52.037 0.181 0.000 0.623 102 A CB -1.131 18.026 19.000 0.263 0.000 0.826 102 A HN 0.587 nan 8.150 nan 0.000 0.444 103 W N 0.456 121.755 121.300 -0.001 0.000 2.418 103 W HA -0.093 4.564 4.660 -0.005 0.000 0.292 103 W C 1.743 178.205 176.519 -0.095 0.000 1.213 103 W CA 1.435 58.696 57.345 -0.141 0.000 1.283 103 W CB -0.142 29.052 29.460 -0.443 0.000 1.119 103 W HN 0.343 nan 8.180 nan 0.000 0.542 104 I N 0.654 121.233 120.570 0.015 0.000 2.286 104 I HA -0.312 3.856 4.170 -0.003 0.000 0.248 104 I C 2.075 178.117 176.117 -0.125 0.000 1.115 104 I CA 1.456 62.724 61.300 -0.053 0.000 1.392 104 I CB -0.702 37.325 38.000 0.046 0.000 1.065 104 I HN -0.192 nan 8.210 nan 0.000 0.418 105 D N 1.331 121.686 120.400 -0.075 0.000 2.092 105 D HA -0.190 4.449 4.640 -0.003 0.000 0.193 105 D C 2.159 178.357 176.300 -0.169 0.000 0.994 105 D CA 1.386 55.340 54.000 -0.076 0.000 0.828 105 D CB -0.205 40.590 40.800 -0.009 0.000 0.963 105 D HN 0.272 nan 8.370 nan 0.000 0.450 106 K N 0.316 120.550 120.400 -0.277 0.000 2.063 106 K HA -0.099 4.220 4.320 -0.003 0.000 0.208 106 K C 2.184 178.508 176.600 -0.460 0.000 1.048 106 K CA 0.533 56.578 56.287 -0.402 0.000 0.928 106 K CB -0.121 31.996 32.500 -0.638 0.000 0.713 106 K HN -0.041 nan 8.250 nan 0.000 0.442 107 V N 1.953 121.531 119.914 -0.559 0.000 2.295 107 V HA -0.234 3.884 4.120 -0.003 0.000 0.246 107 V C 1.570 177.523 176.094 -0.234 0.000 1.049 107 V CA 1.688 63.750 62.300 -0.397 0.000 1.024 107 V CB -0.393 31.243 31.823 -0.312 0.000 0.648 107 V HN 0.362 nan 8.190 nan 0.000 0.447 108 N N -0.581 118.002 118.700 -0.195 0.000 2.515 108 N HA -0.064 4.674 4.740 -0.003 0.000 0.185 108 N C 1.653 177.099 175.510 -0.107 0.000 1.109 108 N CA 1.048 54.017 53.050 -0.134 0.000 0.903 108 N CB 0.097 38.523 38.487 -0.102 0.000 0.969 108 N HN 0.416 nan 8.380 nan 0.000 0.450 109 T N -0.582 113.898 114.554 -0.124 0.000 3.044 109 T HA 0.069 4.417 4.350 -0.003 0.000 0.255 109 T C 0.664 175.309 174.700 -0.091 0.000 1.073 109 T CA 0.415 62.459 62.100 -0.094 0.000 1.125 109 T CB 0.155 68.969 68.868 -0.091 0.000 0.908 109 T HN 0.210 nan 8.240 nan 0.000 0.480 110 N N 0.798 119.427 118.700 -0.118 0.000 2.703 110 N HA 0.207 4.945 4.740 -0.003 0.000 0.283 110 N C -2.332 173.125 175.510 -0.088 0.000 1.851 110 N CA -1.448 51.545 53.050 -0.095 0.000 0.826 110 N CB 1.296 39.717 38.487 -0.110 0.000 1.239 110 N HN 0.019 nan 8.380 nan 0.000 0.495 111 P HA -0.062 nan 4.420 nan 0.000 0.223 111 P C 0.422 177.702 177.300 -0.034 0.000 1.151 111 P CA 1.017 64.080 63.100 -0.062 0.000 0.787 111 P CB 0.346 32.011 31.700 -0.058 0.000 0.788 112 E N -0.061 120.122 120.200 -0.028 0.000 2.204 112 E HA -0.108 4.240 4.350 -0.003 0.000 0.195 112 E C 1.586 178.182 176.600 -0.007 0.000 0.990 112 E CA 1.914 58.305 56.400 -0.015 0.000 0.821 112 E CB -1.430 28.262 29.700 -0.013 0.000 0.750 112 E HN 0.398 nan 8.360 nan 0.000 0.477 113 T N -2.784 111.765 114.554 -0.009 0.000 2.955 113 T HA 0.272 4.621 4.350 -0.003 0.000 0.251 113 T C 1.489 176.204 174.700 0.025 0.000 1.002 113 T CA -0.230 61.875 62.100 0.009 0.000 0.970 113 T CB -0.024 68.848 68.868 0.007 0.000 1.091 113 T HN 0.048 nan 8.240 nan 0.000 0.495 114 L N 0.136 121.361 121.223 0.004 0.000 2.638 114 L HA 0.511 4.849 4.340 -0.003 0.000 0.232 114 L C 0.299 177.202 176.870 0.055 0.000 1.099 114 L CA -0.311 54.550 54.840 0.035 0.000 0.883 114 L CB 0.312 42.332 42.059 -0.065 0.000 1.136 114 L HN 0.184 nan 8.230 nan 0.000 0.492 115 L N 2.483 123.719 121.223 0.022 0.000 2.361 115 L HA 0.352 4.690 4.340 -0.003 0.000 0.278 115 L C -2.077 174.871 176.870 0.130 0.000 1.113 115 L CA -1.349 53.519 54.840 0.048 0.000 0.849 115 L CB 0.157 42.209 42.059 -0.012 0.000 1.155 115 L HN -0.203 nan 8.230 nan 0.000 0.452 116 P HA -0.044 nan 4.420 nan 0.000 0.261 116 P C 0.219 177.579 177.300 0.101 0.000 1.173 116 P CA 0.189 63.408 63.100 0.197 0.000 0.760 116 P CB 0.498 32.379 31.700 0.302 0.000 0.783 117 K N 3.019 123.418 120.400 -0.001 0.000 2.089 117 K HA -0.316 4.002 4.320 -0.003 0.000 0.210 117 K C 1.532 178.041 176.600 -0.152 0.000 1.048 117 K CA 1.875 58.127 56.287 -0.059 0.000 0.926 117 K CB -0.073 32.385 32.500 -0.070 0.000 0.714 117 K HN 0.368 nan 8.250 nan 0.000 0.448 118 Q N -0.346 119.242 119.800 -0.353 0.000 2.181 118 Q HA -0.143 4.195 4.340 -0.003 0.000 0.205 118 Q C 1.787 177.451 176.000 -0.559 0.000 0.980 118 Q CA 1.862 57.284 55.803 -0.636 0.000 0.862 118 Q CB -0.288 27.602 28.738 -1.412 0.000 0.905 118 Q HN 0.322 nan 8.270 nan 0.000 0.429 119 F N 0.691 120.429 119.950 -0.355 0.000 2.134 119 F HA -0.183 4.343 4.527 -0.002 0.000 0.299 119 F C 1.933 177.633 175.800 -0.168 0.000 1.097 119 F CA 1.005 58.838 58.000 -0.279 0.000 1.264 119 F CB -0.386 38.479 39.000 -0.225 0.000 1.001 119 F HN 0.149 nan 8.300 nan 0.000 0.479 120 N N -0.243 118.488 118.700 0.051 0.000 2.106 120 N HA -0.126 4.612 4.740 -0.003 0.000 0.188 120 N C 1.914 177.408 175.510 -0.026 0.000 1.029 120 N CA 1.950 55.010 53.050 0.016 0.000 0.848 120 N CB -0.969 37.514 38.487 -0.006 0.000 1.007 120 N HN 0.191 nan 8.380 nan 0.000 0.423 121 T N 0.661 115.151 114.554 -0.106 0.000 2.665 121 T HA -0.109 4.240 4.350 -0.003 0.000 0.268 121 T C 1.460 176.006 174.700 -0.256 0.000 1.035 121 T CA 1.203 63.166 62.100 -0.229 0.000 1.151 121 T CB -0.354 68.287 68.868 -0.377 0.000 0.862 121 T HN 0.189 nan 8.240 nan 0.000 0.438 122 F N 0.660 120.585 119.950 -0.043 0.000 2.797 122 F HA 0.373 4.898 4.527 -0.003 0.000 0.302 122 F C 1.713 177.658 175.800 0.243 0.000 1.130 122 F CA 0.000 58.078 58.000 0.130 0.000 1.387 122 F CB -0.123 39.049 39.000 0.287 0.000 1.107 122 F HN 0.294 nan 8.300 nan 0.000 0.577 123 G N 1.299 110.266 108.800 0.279 0.000 2.341 123 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.278 123 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.278 123 G C -0.328 174.810 174.900 0.398 0.000 1.111 123 G CA 0.207 45.464 45.100 0.262 0.000 0.982 123 G HN 0.484 nan 8.290 nan 0.000 0.502 124 F N -2.145 117.968 119.950 0.273 0.000 2.817 124 F HA 0.858 5.383 4.527 -0.003 0.000 0.317 124 F C -0.311 175.663 175.800 0.290 0.000 1.168 124 F CA -0.721 57.427 58.000 0.246 0.000 0.911 124 F CB 0.831 39.970 39.000 0.231 0.000 1.337 124 F HN 0.650 nan 8.300 nan 0.000 0.464 125 T N -1.020 113.676 114.554 0.238 0.000 2.906 125 T HA 0.755 5.103 4.350 -0.003 0.000 0.295 125 T C -3.199 171.431 174.700 -0.117 0.000 1.075 125 T CA -2.162 59.842 62.100 -0.161 0.000 1.005 125 T CB 1.940 70.740 68.868 -0.113 0.000 1.136 125 T HN 0.600 nan 8.240 nan 0.000 0.498 126 P HA 0.386 nan 4.420 nan 0.000 0.269 126 P C -0.732 176.594 177.300 0.045 0.000 1.215 126 P CA -0.415 62.613 63.100 -0.120 0.000 0.780 126 P CB 0.584 32.153 31.700 -0.219 0.000 0.898 127 K N 1.254 121.742 120.400 0.147 0.000 2.295 127 K HA 0.465 4.784 4.320 -0.003 0.000 0.239 127 K C 0.283 177.004 176.600 0.201 0.000 0.991 127 K CA -0.880 55.477 56.287 0.117 0.000 0.845 127 K CB 1.737 34.276 32.500 0.066 0.000 1.197 127 K HN 0.287 nan 8.250 nan 0.000 0.441 128 R N 0.358 120.961 120.500 0.171 0.000 2.582 128 R HA 0.168 4.507 4.340 -0.003 0.000 0.271 128 R C -0.749 175.720 176.300 0.283 0.000 1.078 128 R CA -0.097 56.159 56.100 0.261 0.000 1.127 128 R CB 0.426 30.826 30.300 0.167 0.000 1.038 128 R HN 0.397 nan 8.270 nan 0.000 0.500 129 W N 0.867 122.211 121.300 0.074 0.000 2.578 129 W HA 0.286 4.944 4.660 -0.003 0.000 0.353 129 W C 0.030 176.606 176.519 0.095 0.000 1.088 129 W CA -0.492 56.905 57.345 0.087 0.000 1.235 129 W CB 1.046 30.560 29.460 0.090 0.000 1.362 129 W HN 0.571 nan 8.180 nan 0.000 0.592 130 E N 0.623 120.988 120.200 0.275 0.000 2.393 130 E HA 0.495 4.843 4.350 -0.003 0.000 0.265 130 E C -2.336 174.410 176.600 0.242 0.000 0.941 130 E CA -1.913 54.626 56.400 0.231 0.000 0.801 130 E CB 1.686 31.488 29.700 0.169 0.000 1.313 130 E HN -0.068 nan 8.360 nan 0.000 0.435 131 P HA -0.199 nan 4.420 nan 0.000 0.217 131 P C 0.844 178.236 177.300 0.153 0.000 1.151 131 P CA 1.160 64.352 63.100 0.154 0.000 0.849 131 P CB -0.023 31.754 31.700 0.129 0.000 0.787 132 F N 0.876 120.850 119.950 0.041 0.000 2.126 132 F HA -0.209 4.316 4.527 -0.003 0.000 0.299 132 F C 1.712 177.516 175.800 0.008 0.000 1.096 132 F CA 1.707 59.720 58.000 0.022 0.000 1.255 132 F CB -0.662 38.345 39.000 0.011 0.000 0.997 132 F HN -0.143 nan 8.300 nan 0.000 0.479 133 D N 0.205 120.622 120.400 0.029 0.000 2.117 133 D HA -0.158 4.480 4.640 -0.003 0.000 0.197 133 D C 2.551 178.843 176.300 -0.013 0.000 0.987 133 D CA 1.743 55.657 54.000 -0.143 0.000 0.829 133 D CB -0.608 40.057 40.800 -0.224 0.000 0.961 133 D HN 0.286 nan 8.370 nan 0.000 0.460 134 V N 1.793 121.787 119.914 0.134 0.000 2.295 134 V HA -0.245 3.873 4.120 -0.003 0.000 0.246 134 V C 2.636 178.664 176.094 -0.110 0.000 1.049 134 V CA 1.885 64.188 62.300 0.005 0.000 1.024 134 V CB -0.874 30.846 31.823 -0.172 0.000 0.648 134 V HN 0.177 nan 8.190 nan 0.000 0.447 135 A N -0.693 122.049 122.820 -0.129 0.000 1.930 135 A HA -0.179 4.139 4.320 -0.003 0.000 0.217 135 A C 2.173 179.681 177.584 -0.127 0.000 1.175 135 A CA 1.818 53.782 52.037 -0.122 0.000 0.627 135 A CB -0.461 18.479 19.000 -0.100 0.000 0.815 135 A HN 0.398 nan 8.150 nan 0.000 0.443 136 M N -0.200 119.224 119.600 -0.295 0.000 2.374 136 M HA -0.029 4.449 4.480 -0.003 0.000 0.264 136 M C 1.815 177.996 176.300 -0.199 0.000 1.067 136 M CA 0.686 55.775 55.300 -0.352 0.000 1.103 136 M CB -1.048 31.177 32.600 -0.626 0.000 1.402 136 M HN 0.303 nan 8.290 nan 0.000 0.444 137 I N -0.658 119.860 120.570 -0.087 0.000 2.127 137 I HA -0.303 3.865 4.170 -0.003 0.000 0.241 137 I C 2.398 178.522 176.117 0.011 0.000 1.075 137 I CA 1.561 62.855 61.300 -0.009 0.000 1.334 137 I CB -1.450 36.592 38.000 0.070 0.000 1.040 137 I HN 0.190 nan 8.210 nan 0.000 0.405 138 F N 1.331 121.216 119.950 -0.108 0.000 2.146 138 F HA -0.153 4.373 4.527 -0.002 0.000 0.298 138 F C 2.458 178.210 175.800 -0.080 0.000 1.096 138 F CA 1.360 59.312 58.000 -0.080 0.000 1.275 138 F CB -0.321 38.626 39.000 -0.087 0.000 1.008 138 F HN -0.202 nan 8.300 nan 0.000 0.480 139 V N 0.374 120.264 119.914 -0.040 0.000 2.295 139 V HA -0.229 3.889 4.120 -0.003 0.000 0.246 139 V C 2.686 178.642 176.094 -0.231 0.000 1.049 139 V CA 2.047 64.259 62.300 -0.147 0.000 1.024 139 V CB -1.545 30.227 31.823 -0.085 0.000 0.648 139 V HN 0.545 nan 8.190 nan 0.000 0.447 140 G N -0.501 108.158 108.800 -0.234 0.000 2.484 140 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.218 140 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.218 140 G C 1.474 176.262 174.900 -0.187 0.000 1.130 140 G CA 1.379 46.340 45.100 -0.231 0.000 0.784 140 G HN 0.599 nan 8.290 nan 0.000 0.543 141 T N -3.965 110.480 114.554 -0.182 0.000 3.044 141 T HA 0.420 4.768 4.350 -0.003 0.000 0.260 141 T C 1.417 176.026 174.700 -0.151 0.000 1.019 141 T CA 0.388 62.404 62.100 -0.140 0.000 0.921 141 T CB 0.462 69.288 68.868 -0.070 0.000 1.053 141 T HN 0.102 nan 8.240 nan 0.000 0.533 142 M N 0.451 119.891 119.600 -0.267 0.000 2.069 142 M HA 0.671 5.149 4.480 -0.003 0.000 0.208 142 M C 1.932 178.076 176.300 -0.259 0.000 1.459 142 M CA 0.921 56.060 55.300 -0.269 0.000 0.992 142 M CB -0.218 32.028 32.600 -0.589 0.000 1.566 142 M HN 0.095 nan 8.290 nan 0.000 0.571 143 A N 0.772 123.383 122.820 -0.348 0.000 1.835 143 A HA 0.036 4.354 4.320 -0.003 0.000 0.213 143 A C 1.602 179.112 177.584 -0.123 0.000 1.210 143 A CA 1.705 53.633 52.037 -0.182 0.000 0.605 143 A CB -0.954 17.970 19.000 -0.128 0.000 0.860 143 A HN 0.603 nan 8.150 nan 0.000 0.447 144 N N -0.619 117.994 118.700 -0.144 0.000 2.519 144 N HA -0.103 4.635 4.740 -0.003 0.000 0.186 144 N C 1.524 176.948 175.510 -0.143 0.000 1.062 144 N CA 1.189 54.165 53.050 -0.124 0.000 0.910 144 N CB -0.250 38.153 38.487 -0.141 0.000 0.958 144 N HN 0.677 nan 8.380 nan 0.000 0.445 145 R N -1.039 119.347 120.500 -0.190 0.000 2.144 145 R HA 0.187 4.525 4.340 -0.003 0.000 0.195 145 R C 0.537 176.604 176.300 -0.388 0.000 1.077 145 R CA 0.191 56.109 56.100 -0.303 0.000 1.120 145 R CB 0.028 30.035 30.300 -0.488 0.000 1.060 145 R HN -0.012 nan 8.270 nan 0.000 0.520 146 F N -0.039 119.856 119.950 -0.092 0.000 2.664 146 F HA 0.325 4.850 4.527 -0.003 0.000 0.303 146 F C 1.138 176.897 175.800 -0.069 0.000 1.092 146 F CA 0.077 58.032 58.000 -0.074 0.000 1.305 146 F CB 1.197 40.153 39.000 -0.073 0.000 1.054 146 F HN -0.012 nan 8.300 nan 0.000 0.565 147 S N -1.117 114.603 115.700 0.033 0.000 3.053 147 S HA 0.089 4.558 4.470 -0.003 0.000 0.255 147 S C 0.037 174.635 174.600 -0.003 0.000 0.976 147 S CA -0.189 58.028 58.200 0.028 0.000 1.159 147 S CB -0.152 63.061 63.200 0.021 0.000 1.110 147 S HN 0.161 nan 8.310 nan 0.000 0.633 148 D N 1.193 121.579 120.400 -0.023 0.000 2.788 148 D HA 0.373 5.011 4.640 -0.003 0.000 0.289 148 D C -0.621 175.662 176.300 -0.028 0.000 1.340 148 D CA 0.043 54.027 54.000 -0.026 0.000 0.831 148 D CB 0.591 41.367 40.800 -0.040 0.000 1.103 148 D HN 0.109 nan 8.370 nan 0.000 0.476 149 S N -0.108 115.578 115.700 -0.023 0.000 2.475 149 S HA 0.570 5.038 4.470 -0.003 0.000 0.281 149 S C -0.167 174.419 174.600 -0.024 0.000 1.198 149 S CA -0.306 57.877 58.200 -0.028 0.000 1.063 149 S CB 1.548 64.734 63.200 -0.023 0.000 0.972 149 S HN 0.251 nan 8.310 nan 0.000 0.486 150 T N 0.756 115.296 114.554 -0.023 0.000 2.853 150 T HA 0.537 4.885 4.350 -0.003 0.000 0.311 150 T C -0.528 174.163 174.700 -0.016 0.000 1.307 150 T CA -0.547 61.542 62.100 -0.019 0.000 1.019 150 T CB 1.210 70.070 68.868 -0.013 0.000 1.264 150 T HN 0.495 nan 8.240 nan 0.000 0.497 151 S N 1.399 117.093 115.700 -0.010 0.000 3.025 151 S HA 0.286 4.754 4.470 -0.003 0.000 0.251 151 S C 0.773 175.380 174.600 0.012 0.000 0.954 151 S CA -0.457 57.741 58.200 -0.003 0.000 1.092 151 S CB 0.016 63.212 63.200 -0.008 0.000 1.079 151 S HN 0.751 nan 8.310 nan 0.000 0.543 152 E N 1.463 121.669 120.200 0.010 0.000 2.118 152 E HA -0.074 4.275 4.350 -0.003 0.000 0.195 152 E C 1.298 177.905 176.600 0.011 0.000 0.992 152 E CA 1.612 58.022 56.400 0.017 0.000 0.804 152 E CB -0.298 29.407 29.700 0.009 0.000 0.741 152 E HN 0.640 nan 8.360 nan 0.000 0.458 153 I N 1.257 121.829 120.570 0.003 0.000 2.286 153 I HA -0.225 3.943 4.170 -0.003 0.000 0.245 153 I C 1.808 177.928 176.117 0.004 0.000 1.104 153 I CA 0.875 62.174 61.300 -0.002 0.000 1.397 153 I CB -0.098 37.899 38.000 -0.005 0.000 1.072 153 I HN 0.002 nan 8.210 nan 0.000 0.417 154 D N 0.854 121.261 120.400 0.012 0.000 2.144 154 D HA -0.140 4.498 4.640 -0.003 0.000 0.200 154 D C 1.837 178.166 176.300 0.049 0.000 0.978 154 D CA 1.032 55.045 54.000 0.022 0.000 0.833 154 D CB -0.449 40.361 40.800 0.017 0.000 0.961 154 D HN 0.292 nan 8.370 nan 0.000 0.470 155 N N 0.787 119.530 118.700 0.072 0.000 2.104 155 N HA -0.148 4.591 4.740 -0.003 0.000 0.190 155 N C 1.875 177.418 175.510 0.055 0.000 1.024 155 N CA 0.402 53.548 53.050 0.159 0.000 0.853 155 N CB -0.489 38.140 38.487 0.237 0.000 1.008 155 N HN 0.207 nan 8.380 nan 0.000 0.424 156 L N 0.517 121.729 121.223 -0.019 0.000 2.109 156 L HA 0.094 4.433 4.340 -0.003 0.000 0.207 156 L C 2.002 178.841 176.870 -0.052 0.000 1.086 156 L CA 1.323 56.113 54.840 -0.083 0.000 0.760 156 L CB -0.647 41.373 42.059 -0.065 0.000 0.910 156 L HN 0.123 nan 8.230 nan 0.000 0.437 157 A N -0.569 122.244 122.820 -0.012 0.000 1.969 157 A HA -0.162 4.156 4.320 -0.003 0.000 0.218 157 A C 2.191 179.788 177.584 0.022 0.000 1.169 157 A CA 1.703 53.740 52.037 0.000 0.000 0.635 157 A CB -0.923 18.081 19.000 0.007 0.000 0.810 157 A HN 0.493 nan 8.150 nan 0.000 0.445 158 L N -0.610 120.648 121.223 0.058 0.000 1.994 158 L HA -0.128 4.211 4.340 -0.003 0.000 0.208 158 L C 2.230 179.163 176.870 0.104 0.000 1.071 158 L CA 2.200 57.107 54.840 0.112 0.000 0.745 158 L CB -0.692 41.483 42.059 0.193 0.000 0.892 158 L HN 0.327 nan 8.230 nan 0.000 0.431 159 L N -0.773 120.456 121.223 0.011 0.000 2.042 159 L HA -0.200 4.138 4.340 -0.003 0.000 0.210 159 L C 2.333 179.175 176.870 -0.047 0.000 1.076 159 L CA 2.535 57.301 54.840 -0.123 0.000 0.749 159 L CB -1.129 40.642 42.059 -0.480 0.000 0.893 159 L HN 0.384 nan 8.230 nan 0.000 0.432 160 T N -0.307 114.221 114.554 -0.043 0.000 2.746 160 T HA -0.115 4.233 4.350 -0.003 0.000 0.267 160 T C 1.834 176.541 174.700 0.011 0.000 1.039 160 T CA 1.270 63.358 62.100 -0.020 0.000 1.142 160 T CB -0.449 68.404 68.868 -0.025 0.000 0.866 160 T HN 0.523 nan 8.240 nan 0.000 0.444 161 A N 0.872 123.708 122.820 0.027 0.000 2.014 161 A HA 0.160 4.479 4.320 -0.003 0.000 0.218 161 A C 2.175 179.802 177.584 0.071 0.000 1.163 161 A CA 0.803 52.862 52.037 0.038 0.000 0.652 161 A CB -0.614 18.409 19.000 0.038 0.000 0.808 161 A HN 0.480 nan 8.150 nan 0.000 0.449 162 L N -1.246 120.050 121.223 0.120 0.000 2.313 162 L HA -0.065 4.273 4.340 -0.003 0.000 0.214 162 L C 2.374 179.371 176.870 0.212 0.000 1.119 162 L CA 1.044 56.018 54.840 0.222 0.000 0.809 162 L CB -0.241 41.968 42.059 0.250 0.000 0.933 162 L HN 0.320 nan 8.230 nan 0.000 0.449 163 K N -0.293 120.172 120.400 0.109 0.000 2.186 163 K HA -0.079 4.239 4.320 -0.003 0.000 0.202 163 K C 1.498 178.131 176.600 0.056 0.000 1.052 163 K CA 0.811 57.147 56.287 0.081 0.000 0.965 163 K CB 0.134 32.654 32.500 0.032 0.000 0.746 163 K HN 0.147 nan 8.250 nan 0.000 0.457 164 D N 0.834 121.252 120.400 0.029 0.000 2.097 164 D HA -0.150 4.488 4.640 -0.003 0.000 0.197 164 D C 1.709 177.988 176.300 -0.036 0.000 0.984 164 D CA 1.190 55.189 54.000 -0.001 0.000 0.826 164 D CB 0.042 40.836 40.800 -0.009 0.000 0.973 164 D HN 0.061 nan 8.370 nan 0.000 0.460 165 K N -0.630 119.726 120.400 -0.074 0.000 2.002 165 K HA -0.143 4.176 4.320 -0.003 0.000 0.209 165 K C 1.117 177.526 176.600 -0.318 0.000 1.048 165 K CA 1.252 57.385 56.287 -0.257 0.000 0.930 165 K CB -0.071 32.175 32.500 -0.423 0.000 0.714 165 K HN 0.187 nan 8.250 nan 0.000 0.438 166 Y N -0.414 119.898 120.300 0.021 0.000 2.481 166 Y HA 0.316 4.865 4.550 -0.003 0.000 0.247 166 Y C 0.431 176.343 175.900 0.019 0.000 1.151 166 Y CA 0.143 58.256 58.100 0.022 0.000 1.238 166 Y CB 1.387 39.865 38.460 0.030 0.000 1.179 166 Y HN 0.335 nan 8.280 nan 0.000 0.524 167 G N -0.391 108.488 108.800 0.132 0.000 2.690 167 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.686 167 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.686 167 G C 0.452 175.404 174.900 0.087 0.000 1.277 167 G CA -0.570 44.583 45.100 0.087 0.000 0.799 167 G HN -0.036 nan 8.290 nan 0.000 0.613 168 V N 1.189 121.135 119.914 0.053 0.000 2.215 168 V HA -0.277 3.841 4.120 -0.003 0.000 0.249 168 V C 3.066 179.186 176.094 0.042 0.000 1.054 168 V CA 3.420 65.743 62.300 0.039 0.000 1.012 168 V CB -1.057 30.780 31.823 0.023 0.000 0.639 168 V HN 1.108 nan 8.190 nan 0.000 0.448 169 S N -0.761 114.963 115.700 0.040 0.000 2.399 169 S HA -0.267 4.201 4.470 -0.003 0.000 0.231 169 S C 1.908 176.533 174.600 0.042 0.000 1.022 169 S CA 1.609 59.830 58.200 0.036 0.000 0.983 169 S CB -0.360 62.858 63.200 0.030 0.000 0.803 169 S HN 0.603 nan 8.310 nan 0.000 0.480 170 Q N 1.673 121.507 119.800 0.056 0.000 2.137 170 Q HA 0.112 4.450 4.340 -0.003 0.000 0.198 170 Q C 2.145 178.161 176.000 0.027 0.000 0.960 170 Q CA 1.538 57.365 55.803 0.041 0.000 0.847 170 Q CB -1.025 27.764 28.738 0.084 0.000 0.915 170 Q HN 0.483 nan 8.270 nan 0.000 0.448 171 G N 0.467 109.330 108.800 0.105 0.000 2.442 171 G HA2 -0.296 3.663 3.960 -0.003 0.000 0.219 171 G HA3 -0.296 3.663 3.960 -0.003 0.000 0.219 171 G C 1.383 176.345 174.900 0.103 0.000 1.141 171 G CA 1.159 46.340 45.100 0.135 0.000 0.763 171 G HN 0.412 nan 8.290 nan 0.000 0.554 172 M N 1.318 120.963 119.600 0.075 0.000 2.132 172 M HA 0.277 4.756 4.480 -0.003 0.000 0.263 172 M C 2.636 179.015 176.300 0.131 0.000 1.065 172 M CA 1.611 56.965 55.300 0.091 0.000 1.122 172 M CB -0.333 32.299 32.600 0.052 0.000 1.365 172 M HN 0.195 nan 8.290 nan 0.000 0.411 173 A N -1.153 121.708 122.820 0.067 0.000 1.969 173 A HA -0.032 4.286 4.320 -0.003 0.000 0.218 173 A C 2.115 179.715 177.584 0.027 0.000 1.169 173 A CA 1.660 53.725 52.037 0.046 0.000 0.635 173 A CB -1.030 17.975 19.000 0.009 0.000 0.810 173 A HN 0.369 nan 8.150 nan 0.000 0.445 174 V N -1.371 118.532 119.914 -0.019 0.000 2.379 174 V HA -0.187 3.931 4.120 -0.003 0.000 0.245 174 V C 2.197 178.315 176.094 0.039 0.000 1.044 174 V CA 1.796 64.057 62.300 -0.064 0.000 1.036 174 V CB -0.946 30.731 31.823 -0.242 0.000 0.664 174 V HN 0.617 nan 8.190 nan 0.000 0.453 175 F N 2.174 122.113 119.950 -0.018 0.000 2.087 175 F HA -0.261 4.264 4.527 -0.003 0.000 0.299 175 F C 2.242 178.057 175.800 0.024 0.000 1.100 175 F CA 2.122 60.125 58.000 0.004 0.000 1.226 175 F CB -0.290 38.717 39.000 0.011 0.000 0.983 175 F HN 0.232 nan 8.300 nan 0.000 0.479 176 N N 0.048 118.833 118.700 0.142 0.000 2.453 176 N HA -0.158 4.580 4.740 -0.003 0.000 0.183 176 N C 1.732 177.300 175.510 0.097 0.000 1.041 176 N CA 0.886 53.995 53.050 0.098 0.000 0.900 176 N CB -0.430 38.146 38.487 0.147 0.000 0.961 176 N HN 0.562 nan 8.380 nan 0.000 0.443 177 Q N 0.134 119.971 119.800 0.062 0.000 2.163 177 Q HA 0.128 4.466 4.340 -0.003 0.000 0.198 177 Q C 1.763 177.843 176.000 0.132 0.000 0.954 177 Q CA 0.481 56.355 55.803 0.118 0.000 0.851 177 Q CB 0.259 29.023 28.738 0.043 0.000 0.928 177 Q HN 0.300 nan 8.270 nan 0.000 0.459 178 L N -0.110 121.072 121.223 -0.069 0.000 2.162 178 L HA 0.038 4.376 4.340 -0.003 0.000 0.205 178 L C 0.960 177.568 176.870 -0.436 0.000 1.086 178 L CA 0.670 55.391 54.840 -0.199 0.000 0.778 178 L CB 0.260 42.197 42.059 -0.203 0.000 0.928 178 L HN -0.082 nan 8.230 nan 0.000 0.446 179 K N 0.649 120.724 120.400 -0.542 0.000 3.029 179 K HA 0.142 4.461 4.320 -0.003 0.000 0.169 179 K C -0.964 175.383 176.600 -0.420 0.000 1.090 179 K CA -0.678 55.208 56.287 -0.667 0.000 0.883 179 K CB -0.157 31.854 32.500 -0.816 0.000 1.080 179 K HN 0.079 nan 8.250 nan 0.000 0.613 180 W N 2.151 123.339 121.300 -0.187 0.000 2.123 180 W HA 0.188 4.846 4.660 -0.003 0.000 0.351 180 W C 0.865 177.339 176.519 -0.075 0.000 1.292 180 W CA -0.969 56.314 57.345 -0.104 0.000 1.263 180 W CB 0.063 29.482 29.460 -0.069 0.000 1.165 180 W HN 0.220 nan 8.180 nan 0.000 0.590 181 L N 2.380 123.751 121.223 0.246 0.000 2.034 181 L HA 0.127 4.466 4.340 -0.003 0.000 0.203 181 L C 0.644 177.643 176.870 0.215 0.000 1.074 181 L CA 1.483 56.416 54.840 0.154 0.000 0.748 181 L CB -0.796 41.345 42.059 0.137 0.000 0.905 181 L HN 0.441 nan 8.230 nan 0.000 0.439 182 V N -2.262 117.799 119.914 0.245 0.000 3.040 182 V HA 0.586 4.704 4.120 -0.003 0.000 0.312 182 V C -0.843 175.271 176.094 0.033 0.000 1.115 182 V CA -0.997 61.419 62.300 0.193 0.000 0.998 182 V CB 1.609 33.507 31.823 0.126 0.000 1.042 182 V HN 0.327 nan 8.190 nan 0.000 0.433 183 N N 2.465 121.119 118.700 -0.076 0.000 2.549 183 N HA 0.502 5.241 4.740 -0.003 0.000 0.281 183 N C -2.133 173.283 175.510 -0.156 0.000 1.084 183 N CA -1.643 51.202 53.050 -0.342 0.000 0.862 183 N CB 2.540 40.635 38.487 -0.654 0.000 1.333 183 N HN 0.513 nan 8.380 nan 0.000 0.523 184 P HA -0.017 nan 4.420 nan 0.000 0.230 184 P C 0.844 178.103 177.300 -0.069 0.000 1.158 184 P CA 0.780 63.839 63.100 -0.068 0.000 0.769 184 P CB 0.227 31.892 31.700 -0.059 0.000 0.807 185 S N -1.615 114.021 115.700 -0.107 0.000 2.575 185 S HA 0.354 4.822 4.470 -0.003 0.000 0.215 185 S C 1.063 175.633 174.600 -0.050 0.000 0.966 185 S CA -0.302 57.852 58.200 -0.077 0.000 0.911 185 S CB -0.643 62.500 63.200 -0.095 0.000 0.780 185 S HN 0.159 nan 8.310 nan 0.000 0.514 186 A N 3.362 126.160 122.820 -0.038 0.000 2.546 186 A HA 0.453 4.772 4.320 -0.003 0.000 0.243 186 A C -2.163 175.425 177.584 0.005 0.000 1.063 186 A CA -0.952 51.088 52.037 0.005 0.000 0.757 186 A CB -0.690 18.333 19.000 0.038 0.000 0.991 186 A HN 0.360 nan 8.150 nan 0.000 0.503 187 P HA 0.219 nan 4.420 nan 0.000 0.263 187 P C -0.043 177.261 177.300 0.008 0.000 1.195 187 P CA 0.352 63.455 63.100 0.006 0.000 0.762 187 P CB 0.550 32.254 31.700 0.007 0.000 0.799 188 T N -1.326 113.231 114.554 0.006 0.000 2.863 188 T HA 0.309 4.657 4.350 -0.003 0.000 0.285 188 T C 1.049 175.752 174.700 0.004 0.000 1.009 188 T CA -0.581 61.523 62.100 0.006 0.000 0.989 188 T CB 1.133 70.007 68.868 0.009 0.000 1.004 188 T HN 0.137 nan 8.240 nan 0.000 0.455 189 T N 1.951 116.506 114.554 0.001 0.000 2.867 189 T HA 0.117 4.466 4.350 -0.003 0.000 0.268 189 T C 0.788 175.491 174.700 0.005 0.000 1.057 189 T CA 0.910 63.011 62.100 0.001 0.000 1.136 189 T CB -0.370 68.496 68.868 -0.004 0.000 0.874 189 T HN 0.576 nan 8.240 nan 0.000 0.466 190 I N 1.444 122.019 120.570 0.009 0.000 2.336 190 I HA 0.457 4.625 4.170 -0.003 0.000 0.292 190 I C 0.409 176.535 176.117 0.015 0.000 0.991 190 I CA -1.131 60.177 61.300 0.014 0.000 1.227 190 I CB 1.295 39.308 38.000 0.022 0.000 1.366 190 I HN 0.066 nan 8.210 nan 0.000 0.466 191 A N 5.152 127.980 122.820 0.013 0.000 2.425 191 A HA 0.223 4.542 4.320 -0.003 0.000 0.242 191 A C 1.308 178.902 177.584 0.017 0.000 1.077 191 A CA -0.224 51.820 52.037 0.012 0.000 0.781 191 A CB 0.569 19.574 19.000 0.009 0.000 1.020 191 A HN 0.797 nan 8.150 nan 0.000 0.494 192 V N -0.382 119.541 119.914 0.015 0.000 2.594 192 V HA -0.250 3.868 4.120 -0.003 0.000 0.253 192 V C 1.733 177.837 176.094 0.017 0.000 1.069 192 V CA 2.286 64.597 62.300 0.018 0.000 1.082 192 V CB -1.426 30.406 31.823 0.015 0.000 0.680 192 V HN 0.848 nan 8.190 nan 0.000 0.469 193 Q N 0.764 120.572 119.800 0.013 0.000 2.364 193 Q HA -0.084 4.254 4.340 -0.003 0.000 0.209 193 Q C 2.128 178.137 176.000 0.014 0.000 0.977 193 Q CA 1.789 57.599 55.803 0.011 0.000 0.885 193 Q CB -0.292 28.451 28.738 0.008 0.000 0.941 193 Q HN 0.770 nan 8.270 nan 0.000 0.464 194 E N -0.056 120.154 120.200 0.017 0.000 2.099 194 E HA 0.100 4.448 4.350 -0.003 0.000 0.191 194 E C 0.564 177.179 176.600 0.025 0.000 0.962 194 E CA 1.036 57.447 56.400 0.019 0.000 0.826 194 E CB 0.440 30.151 29.700 0.019 0.000 0.788 194 E HN 0.301 nan 8.360 nan 0.000 0.461 195 S N 0.689 116.408 115.700 0.033 0.000 2.615 195 S HA 0.389 4.857 4.470 -0.003 0.000 0.268 195 S C -1.111 173.523 174.600 0.056 0.000 1.146 195 S CA -1.165 57.060 58.200 0.041 0.000 0.818 195 S CB 1.655 64.884 63.200 0.048 0.000 1.111 195 S HN 0.218 nan 8.310 nan 0.000 0.465 196 N N -0.236 118.505 118.700 0.069 0.000 2.405 196 N HA 0.379 5.117 4.740 -0.003 0.000 0.285 196 N C -1.735 173.871 175.510 0.160 0.000 1.262 196 N CA -0.580 52.531 53.050 0.102 0.000 0.773 196 N CB 1.050 39.585 38.487 0.080 0.000 1.490 196 N HN 0.660 nan 8.380 nan 0.000 0.486 197 Y N 1.375 121.701 120.300 0.043 0.000 2.425 197 Y HA 0.273 4.822 4.550 -0.003 0.000 0.331 197 Y C -1.316 174.612 175.900 0.047 0.000 1.157 197 Y CA -1.232 56.902 58.100 0.057 0.000 1.372 197 Y CB 0.791 39.306 38.460 0.092 0.000 1.253 197 Y HN 0.499 nan 8.280 nan 0.000 0.536 198 P HA 0.102 nan 4.420 nan 0.000 0.252 198 P C -0.506 176.604 177.300 -0.317 0.000 1.218 198 P CA 0.594 63.542 63.100 -0.254 0.000 0.807 198 P CB 0.536 32.100 31.700 -0.227 0.000 1.072 199 L N -0.079 120.833 121.223 -0.518 0.000 2.375 199 L HA 0.373 4.712 4.340 -0.003 0.000 0.271 199 L C 0.522 177.226 176.870 -0.277 0.000 1.107 199 L CA -0.613 53.968 54.840 -0.433 0.000 0.806 199 L CB 0.695 42.418 42.059 -0.559 0.000 1.146 199 L HN -0.255 nan 8.230 nan 0.000 0.447 200 K N 1.383 121.545 120.400 -0.397 0.000 2.318 200 K HA 0.658 4.976 4.320 -0.003 0.000 0.249 200 K C -1.412 174.921 176.600 -0.446 0.000 0.942 200 K CA -0.247 55.910 56.287 -0.216 0.000 0.808 200 K CB 1.665 34.117 32.500 -0.080 0.000 1.189 200 K HN 0.157 nan 8.250 nan 0.000 0.428 201 F N 0.790 120.779 119.950 0.066 0.000 2.561 201 F HA 0.377 4.902 4.527 -0.003 0.000 0.321 201 F C 0.601 176.435 175.800 0.058 0.000 1.065 201 F CA -0.972 57.068 58.000 0.066 0.000 0.934 201 F CB 1.463 40.515 39.000 0.086 0.000 1.215 201 F HN 0.406 nan 8.300 nan 0.000 0.471 202 N N 2.086 120.922 118.700 0.226 0.000 2.483 202 N HA 0.020 4.758 4.740 -0.003 0.000 0.264 202 N C -0.498 175.110 175.510 0.163 0.000 1.197 202 N CA 0.118 53.258 53.050 0.149 0.000 0.927 202 N CB 0.791 39.345 38.487 0.112 0.000 1.065 202 N HN 0.844 nan 8.380 nan 0.000 0.461 203 Q N 2.163 122.043 119.800 0.134 0.000 2.158 203 Q HA 0.202 4.541 4.340 -0.003 0.000 0.306 203 Q C -0.612 175.459 176.000 0.117 0.000 0.878 203 Q CA -0.466 55.422 55.803 0.141 0.000 1.136 203 Q CB 0.576 29.406 28.738 0.153 0.000 1.253 203 Q HN 0.485 nan 8.270 nan 0.000 0.441 204 Q N 0.972 120.824 119.800 0.085 0.000 2.164 204 Q HA 0.138 4.476 4.340 -0.003 0.000 0.226 204 Q C -0.195 175.820 176.000 0.025 0.000 0.813 204 Q CA 0.016 55.853 55.803 0.056 0.000 0.978 204 Q CB 0.445 29.209 28.738 0.043 0.000 1.149 204 Q HN 0.709 nan 8.270 nan 0.000 0.489 205 N N 0.767 119.484 118.700 0.027 0.000 2.758 205 N HA -0.191 4.548 4.740 -0.003 0.000 0.248 205 N C -0.148 175.363 175.510 0.001 0.000 1.076 205 N CA 0.352 53.399 53.050 -0.006 0.000 0.696 205 N CB -0.535 37.913 38.487 -0.065 0.000 0.979 205 N HN 0.009 nan 8.380 nan 0.000 0.550 206 S N -0.096 115.616 115.700 0.020 0.000 2.465 206 S HA -0.205 4.263 4.470 -0.003 0.000 0.241 206 S C 1.867 176.474 174.600 0.010 0.000 1.000 206 S CA 1.292 59.502 58.200 0.016 0.000 0.964 206 S CB -0.045 63.170 63.200 0.025 0.000 0.763 206 S HN 0.697 nan 8.310 nan 0.000 0.512 207 Q N 1.688 121.493 119.800 0.010 0.000 2.500 207 Q HA -0.057 4.282 4.340 -0.003 0.000 0.213 207 Q C 0.867 176.864 176.000 -0.004 0.000 0.974 207 Q CA 0.889 56.695 55.803 0.005 0.000 0.918 207 Q CB -0.881 27.861 28.738 0.008 0.000 0.980 207 Q HN 0.595 nan 8.270 nan 0.000 0.505 208 T N 0.000 114.548 114.554 -0.010 0.000 3.816 208 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 208 T CA 0.000 62.091 62.100 -0.014 0.000 1.349 208 T CB 0.000 68.853 68.868 -0.024 0.000 0.612 208 T HN 0.000 nan 8.240 nan 0.000 0.658