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 3ran_1_C DATA FIRST_RESID 4 DATA SEQUENCE QGEPQVQFKL VLVGDGGTGK TTFVKRHLTG EFEKKYVATL GVEVHPLVFH DATA SEQUENCE TNRGPIKFNV WDTAGLEKFG GLRDGYYIQA QCAIIMFDVT SRVTYKNVPN DATA SEQUENCE WHRDLVRVCE NIPIVLCGNK VDIKDRKVKA KSIVFHRKKN LQYYDISAKS DATA SEQUENCE NYNFEKPFLW LARKLIGDPN LEFVAMPALA PPEVVMDPAL AAQYEHDLEV DATA SEQUENCE AQT 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.995 176.000 -0.008 0.000 1.003 4 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 4 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 5 G N 0.591 109.386 108.800 -0.008 0.000 3.377 5 G HA2 0.236 4.193 3.960 -0.005 0.000 0.257 5 G HA3 0.236 4.193 3.960 -0.005 0.000 0.257 5 G C -0.286 174.608 174.900 -0.011 0.000 1.038 5 G CA -0.188 44.907 45.100 -0.009 0.000 0.809 5 G HN 0.115 nan 8.290 nan 0.000 0.526 6 E N 1.683 121.876 120.200 -0.011 0.000 2.373 6 E HA 0.302 4.649 4.350 -0.005 0.000 0.267 6 E C -2.068 174.520 176.600 -0.020 0.000 1.032 6 E CA -1.328 55.063 56.400 -0.014 0.000 0.889 6 E CB 0.788 30.482 29.700 -0.010 0.000 0.984 6 E HN 0.101 nan 8.360 nan 0.000 0.425 7 P HA 0.064 nan 4.420 nan 0.000 0.280 7 P C -1.036 176.233 177.300 -0.051 0.000 1.244 7 P CA -0.175 62.902 63.100 -0.038 0.000 0.784 7 P CB 0.622 32.298 31.700 -0.039 0.000 0.913 8 Q N 0.690 120.451 119.800 -0.065 0.000 2.243 8 Q HA 0.313 4.650 4.340 -0.005 0.000 0.252 8 Q C -0.526 175.388 176.000 -0.144 0.000 0.909 8 Q CA -0.869 54.883 55.803 -0.085 0.000 0.922 8 Q CB 1.418 30.108 28.738 -0.078 0.000 1.215 8 Q HN 0.229 nan 8.270 nan 0.000 0.427 9 V N 4.609 124.419 119.914 -0.173 0.000 2.381 9 V HA 0.024 4.142 4.120 -0.005 0.000 0.257 9 V C -0.119 175.691 176.094 -0.474 0.000 1.057 9 V CA 0.201 62.319 62.300 -0.304 0.000 1.013 9 V CB -0.137 31.560 31.823 -0.209 0.000 1.069 9 V HN 0.696 nan 8.190 nan 0.000 0.484 10 Q N 4.436 123.864 119.800 -0.619 0.000 2.359 10 Q HA 0.759 5.096 4.340 -0.005 0.000 0.274 10 Q C -1.791 173.799 176.000 -0.684 0.000 1.074 10 Q CA -0.824 54.641 55.803 -0.564 0.000 0.810 10 Q CB 2.417 31.013 28.738 -0.236 0.000 1.342 10 Q HN 0.394 nan 8.270 nan 0.000 0.427 11 F N 0.514 120.448 119.950 -0.027 0.000 2.529 11 F HA 0.439 4.963 4.527 -0.005 0.000 0.320 11 F C -0.089 175.804 175.800 0.155 0.000 1.118 11 F CA -0.974 57.059 58.000 0.055 0.000 0.915 11 F CB 2.161 41.209 39.000 0.080 0.000 1.161 11 F HN 0.515 nan 8.300 nan 0.000 0.445 12 K N 3.940 124.508 120.400 0.280 0.000 2.349 12 K HA 0.524 4.841 4.320 -0.005 0.000 0.288 12 K C -1.407 175.308 176.600 0.191 0.000 1.058 12 K CA -0.309 56.090 56.287 0.186 0.000 0.953 12 K CB 0.655 33.143 32.500 -0.020 0.000 0.997 12 K HN 0.832 nan 8.250 nan 0.000 0.477 13 L N 6.200 127.569 121.223 0.243 0.000 2.325 13 L HA 0.376 4.713 4.340 -0.005 0.000 0.281 13 L C -0.905 176.044 176.870 0.132 0.000 1.004 13 L CA -0.985 53.981 54.840 0.209 0.000 0.823 13 L CB 1.617 43.855 42.059 0.298 0.000 1.236 13 L HN 0.526 nan 8.230 nan 0.000 0.415 14 V N 3.647 123.609 119.914 0.079 0.000 2.407 14 V HA 0.452 4.569 4.120 -0.005 0.000 0.278 14 V C -0.310 175.907 176.094 0.206 0.000 1.037 14 V CA -0.648 61.726 62.300 0.123 0.000 0.900 14 V CB 1.443 33.368 31.823 0.169 0.000 0.983 14 V HN 0.707 nan 8.190 nan 0.000 0.459 15 L N 6.721 128.091 121.223 0.245 0.000 2.276 15 L HA 0.739 5.076 4.340 -0.005 0.000 0.286 15 L C -0.360 176.581 176.870 0.118 0.000 1.024 15 L CA -0.433 54.504 54.840 0.161 0.000 0.826 15 L CB 1.389 43.551 42.059 0.173 0.000 1.211 15 L HN 0.883 nan 8.230 nan 0.000 0.422 16 V N 1.418 121.318 119.914 -0.024 0.000 3.102 16 V HA 1.105 5.222 4.120 -0.005 0.000 0.312 16 V C -0.217 175.526 176.094 -0.585 0.000 1.135 16 V CA -0.069 62.058 62.300 -0.289 0.000 1.022 16 V CB 1.638 33.338 31.823 -0.205 0.000 1.056 16 V HN 0.889 nan 8.190 nan 0.000 0.436 17 G N 0.598 108.681 108.800 -1.195 0.000 2.353 17 G HA2 0.319 4.276 3.960 -0.005 0.000 0.308 17 G HA3 0.319 4.276 3.960 -0.005 0.000 0.308 17 G C -1.662 172.905 174.900 -0.555 0.000 1.418 17 G CA -0.605 43.835 45.100 -1.099 0.000 0.966 17 G HN 0.950 nan 8.290 nan 0.000 0.638 18 D N -0.117 120.290 120.400 0.011 0.000 2.443 18 D HA 0.429 5.066 4.640 -0.005 0.000 0.234 18 D C 1.303 177.677 176.300 0.125 0.000 1.172 18 D CA 1.365 55.528 54.000 0.272 0.000 0.878 18 D CB 0.575 41.568 40.800 0.321 0.000 1.204 18 D HN 0.783 nan 8.370 nan 0.000 0.453 19 G N -0.629 108.263 108.800 0.153 0.000 2.441 19 G HA2 0.406 4.364 3.960 -0.005 0.000 0.243 19 G HA3 0.406 4.364 3.960 -0.005 0.000 0.243 19 G C 1.036 175.990 174.900 0.089 0.000 1.281 19 G CA -0.050 45.109 45.100 0.099 0.000 0.854 19 G HN 0.798 nan 8.290 nan 0.000 0.560 20 G N 0.664 109.505 108.800 0.069 0.000 2.179 20 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.260 20 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.260 20 G C 1.245 176.183 174.900 0.063 0.000 0.977 20 G CA 1.340 46.480 45.100 0.066 0.000 0.641 20 G HN 1.716 nan 8.290 nan 0.000 0.533 21 T N -2.289 112.298 114.554 0.055 0.000 3.081 21 T HA 0.433 4.781 4.350 -0.005 0.000 0.255 21 T C 2.170 176.880 174.700 0.018 0.000 1.113 21 T CA 1.571 63.696 62.100 0.041 0.000 1.082 21 T CB 0.400 69.290 68.868 0.037 0.000 0.939 21 T HN 2.180 nan 8.240 nan 0.000 0.506 22 G N 1.413 110.234 108.800 0.034 0.000 2.143 22 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.175 22 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.175 22 G C 0.687 175.638 174.900 0.085 0.000 1.004 22 G CA 0.147 45.281 45.100 0.057 0.000 0.671 22 G HN 0.498 nan 8.290 nan 0.000 0.512 23 K N -0.159 120.278 120.400 0.062 0.000 2.009 23 K HA -0.087 4.231 4.320 -0.005 0.000 0.210 23 K C 2.551 179.241 176.600 0.150 0.000 1.049 23 K CA 1.959 58.304 56.287 0.097 0.000 0.929 23 K CB -0.396 32.132 32.500 0.048 0.000 0.714 23 K HN 0.316 nan 8.250 nan 0.000 0.440 24 T N 1.026 115.644 114.554 0.107 0.000 2.684 24 T HA -0.140 4.208 4.350 -0.005 0.000 0.267 24 T C 2.001 176.764 174.700 0.105 0.000 1.036 24 T CA 1.953 64.109 62.100 0.093 0.000 1.148 24 T CB -0.518 68.403 68.868 0.088 0.000 0.863 24 T HN 0.315 nan 8.240 nan 0.000 0.436 25 T N 1.990 116.617 114.554 0.122 0.000 2.684 25 T HA -0.112 4.235 4.350 -0.005 0.000 0.267 25 T C 1.559 176.377 174.700 0.196 0.000 1.036 25 T CA 1.325 63.504 62.100 0.132 0.000 1.148 25 T CB -0.615 68.326 68.868 0.122 0.000 0.863 25 T HN 0.351 nan 8.240 nan 0.000 0.436 26 F N 1.489 121.497 119.950 0.097 0.000 2.075 26 F HA -0.074 4.450 4.527 -0.004 0.000 0.297 26 F C 2.437 178.389 175.800 0.253 0.000 1.113 26 F CA 0.846 58.954 58.000 0.181 0.000 1.218 26 F CB -0.820 38.261 39.000 0.135 0.000 0.984 26 F HN -0.048 nan 8.300 nan 0.000 0.472 27 V N 0.864 120.850 119.914 0.120 0.000 2.759 27 V HA -0.228 3.889 4.120 -0.005 0.000 0.256 27 V C 2.118 178.168 176.094 -0.073 0.000 1.080 27 V CA 1.800 64.071 62.300 -0.049 0.000 1.101 27 V CB -0.573 31.167 31.823 -0.139 0.000 0.698 27 V HN 0.351 nan 8.190 nan 0.000 0.477 28 K N -0.572 119.822 120.400 -0.010 0.000 2.439 28 K HA -0.036 4.281 4.320 -0.005 0.000 0.197 28 K C 2.082 178.685 176.600 0.005 0.000 1.041 28 K CA 0.289 56.609 56.287 0.054 0.000 0.970 28 K CB -0.042 32.503 32.500 0.074 0.000 0.773 28 K HN 0.366 nan 8.250 nan 0.000 0.479 29 R N 0.413 120.866 120.500 -0.079 0.000 2.096 29 R HA -0.089 4.248 4.340 -0.005 0.000 0.235 29 R C 1.025 177.158 176.300 -0.279 0.000 1.127 29 R CA 0.925 56.878 56.100 -0.245 0.000 0.968 29 R CB -1.018 28.984 30.300 -0.497 0.000 0.861 29 R HN 0.282 nan 8.270 nan 0.000 0.440 30 H N 2.152 121.041 119.070 -0.301 0.000 3.215 30 H HA 0.032 4.585 4.556 -0.005 0.000 0.253 30 H C 1.290 176.552 175.328 -0.111 0.000 1.102 30 H CA 0.144 56.056 56.048 -0.226 0.000 1.482 30 H CB 0.313 29.993 29.762 -0.137 0.000 1.542 30 H HN 0.059 nan 8.280 nan 0.000 0.498 31 L N 3.219 124.371 121.223 -0.119 0.000 2.083 31 L HA -0.157 4.180 4.340 -0.005 0.000 0.209 31 L C 2.199 179.106 176.870 0.063 0.000 1.083 31 L CA 1.418 56.234 54.840 -0.041 0.000 0.752 31 L CB -0.282 41.704 42.059 -0.123 0.000 0.899 31 L HN 0.495 nan 8.230 nan 0.000 0.433 32 T N -0.738 113.868 114.554 0.087 0.000 3.014 32 T HA -0.015 4.332 4.350 -0.005 0.000 0.263 32 T C 1.856 176.695 174.700 0.232 0.000 1.078 32 T CA 0.901 63.108 62.100 0.179 0.000 1.135 32 T CB -0.181 68.758 68.868 0.119 0.000 0.895 32 T HN 0.516 nan 8.240 nan 0.000 0.480 33 G N 1.525 110.525 108.800 0.333 0.000 2.422 33 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.218 33 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.218 33 G C 1.489 176.484 174.900 0.159 0.000 1.146 33 G CA 1.028 46.219 45.100 0.152 0.000 0.769 33 G HN 0.471 nan 8.290 nan 0.000 0.547 34 E N 0.189 120.523 120.200 0.224 0.000 2.047 34 E HA -0.103 4.244 4.350 -0.005 0.000 0.191 34 E C 2.011 178.681 176.600 0.117 0.000 0.987 34 E CA 0.646 57.151 56.400 0.174 0.000 0.799 34 E CB -0.630 29.183 29.700 0.189 0.000 0.752 34 E HN 0.262 nan 8.360 nan 0.000 0.449 35 F N 1.646 121.591 119.950 -0.008 0.000 2.126 35 F HA -0.107 4.417 4.527 -0.005 0.000 0.299 35 F C 1.691 177.462 175.800 -0.047 0.000 1.096 35 F CA 1.689 59.672 58.000 -0.027 0.000 1.255 35 F CB 0.007 38.996 39.000 -0.020 0.000 0.997 35 F HN 0.066 nan 8.300 nan 0.000 0.479 36 E N 1.212 121.360 120.200 -0.086 0.000 2.479 36 E HA -0.023 4.325 4.350 -0.005 0.000 0.193 36 E C 0.436 176.926 176.600 -0.185 0.000 1.049 36 E CA -0.015 56.267 56.400 -0.197 0.000 0.870 36 E CB -0.499 29.138 29.700 -0.105 0.000 0.944 36 E HN 0.540 nan 8.360 nan 0.000 0.492 37 K N 1.328 121.594 120.400 -0.223 0.000 2.494 37 K HA 0.074 4.391 4.320 -0.005 0.000 0.273 37 K C -0.253 176.217 176.600 -0.216 0.000 0.970 37 K CA 0.263 56.359 56.287 -0.318 0.000 0.963 37 K CB 0.525 32.648 32.500 -0.627 0.000 0.913 37 K HN -0.363 nan 8.250 nan 0.000 0.502 38 K N 1.795 122.080 120.400 -0.193 0.000 2.221 38 K HA 0.215 4.533 4.320 -0.005 0.000 0.258 38 K C -1.531 175.021 176.600 -0.081 0.000 0.944 38 K CA -0.689 55.519 56.287 -0.132 0.000 0.823 38 K CB 1.034 33.444 32.500 -0.150 0.000 1.113 38 K HN 0.502 nan 8.250 nan 0.000 0.431 39 Y N 2.289 122.499 120.300 -0.150 0.000 2.326 39 Y HA 0.419 4.966 4.550 -0.005 0.000 0.337 39 Y C -0.810 175.017 175.900 -0.121 0.000 1.023 39 Y CA -0.959 57.066 58.100 -0.125 0.000 1.143 39 Y CB 0.954 39.364 38.460 -0.083 0.000 1.183 39 Y HN 0.271 nan 8.280 nan 0.000 0.485 40 V N 7.946 127.338 119.914 -0.869 0.000 2.257 40 V HA 0.345 4.462 4.120 -0.005 0.000 0.269 40 V C 0.816 176.352 176.094 -0.930 0.000 1.040 40 V CA 0.113 61.992 62.300 -0.701 0.000 0.813 40 V CB 0.148 31.686 31.823 -0.475 0.000 1.065 40 V HN 1.044 nan 8.190 nan 0.000 0.457 41 A N 3.464 125.793 122.820 -0.819 0.000 1.969 41 A HA -0.090 4.228 4.320 -0.005 0.000 0.218 41 A C 2.193 179.679 177.584 -0.165 0.000 1.169 41 A CA 2.162 53.943 52.037 -0.427 0.000 0.635 41 A CB -0.443 18.529 19.000 -0.046 0.000 0.810 41 A HN 0.708 nan 8.150 nan 0.000 0.445 42 T N -0.021 114.451 114.554 -0.136 0.000 2.759 42 T HA -0.099 4.248 4.350 -0.005 0.000 0.269 42 T C 1.436 176.121 174.700 -0.025 0.000 1.042 42 T CA 1.505 63.571 62.100 -0.056 0.000 1.140 42 T CB -0.267 68.578 68.868 -0.039 0.000 0.864 42 T HN 0.355 nan 8.240 nan 0.000 0.455 43 L N 0.194 121.389 121.223 -0.047 0.000 2.693 43 L HA 0.394 4.732 4.340 -0.005 0.000 0.235 43 L C 1.441 178.349 176.870 0.063 0.000 1.127 43 L CA -0.138 54.729 54.840 0.044 0.000 0.914 43 L CB -0.049 42.071 42.059 0.101 0.000 1.193 43 L HN 0.455 nan 8.230 nan 0.000 0.502 44 G N 1.537 110.340 108.800 0.006 0.000 2.359 44 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.298 44 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.298 44 G C -0.463 174.530 174.900 0.154 0.000 1.030 44 G CA 0.622 45.783 45.100 0.102 0.000 1.149 44 G HN 0.203 nan 8.290 nan 0.000 0.512 45 V N -0.785 119.167 119.914 0.064 0.000 3.120 45 V HA 0.756 4.873 4.120 -0.005 0.000 0.303 45 V C -1.003 175.118 176.094 0.044 0.000 1.238 45 V CA -0.981 61.382 62.300 0.105 0.000 1.008 45 V CB 2.210 34.084 31.823 0.084 0.000 1.064 45 V HN 0.418 nan 8.190 nan 0.000 0.434 46 E N 3.094 123.364 120.200 0.117 0.000 2.165 46 E HA 0.564 4.911 4.350 -0.005 0.000 0.266 46 E C -1.427 175.192 176.600 0.032 0.000 0.889 46 E CA -0.594 55.869 56.400 0.105 0.000 0.756 46 E CB 2.340 32.168 29.700 0.214 0.000 1.131 46 E HN 0.501 nan 8.360 nan 0.000 0.411 47 V N 4.254 124.066 119.914 -0.170 0.000 2.370 47 V HA 0.185 4.302 4.120 -0.005 0.000 0.279 47 V C -0.216 175.849 176.094 -0.048 0.000 1.029 47 V CA -0.572 61.612 62.300 -0.194 0.000 0.870 47 V CB 0.728 32.267 31.823 -0.473 0.000 0.984 47 V HN 0.657 nan 8.190 nan 0.000 0.451 48 H N 6.454 125.515 119.070 -0.014 0.000 2.511 48 H HA 0.316 4.870 4.556 -0.005 0.000 0.328 48 H C -2.437 172.893 175.328 0.004 0.000 1.044 48 H CA -1.963 54.086 56.048 0.002 0.000 1.212 48 H CB 2.423 32.201 29.762 0.027 0.000 1.428 48 H HN 0.411 nan 8.280 nan 0.000 0.483 49 P HA 0.126 nan 4.420 nan 0.000 0.262 49 P C -0.377 176.863 177.300 -0.100 0.000 1.620 49 P CA -0.289 62.816 63.100 0.008 0.000 1.089 49 P CB 0.213 31.904 31.700 -0.014 0.000 1.601 50 L N 4.361 125.495 121.223 -0.148 0.000 2.288 50 L HA 0.324 4.661 4.340 -0.005 0.000 0.283 50 L C 0.439 177.141 176.870 -0.279 0.000 1.072 50 L CA -0.985 53.532 54.840 -0.539 0.000 0.862 50 L CB 1.121 42.837 42.059 -0.572 0.000 1.245 50 L HN 0.031 nan 8.230 nan 0.000 0.432 51 V N 3.594 123.347 119.914 -0.269 0.000 2.583 51 V HA 0.320 4.437 4.120 -0.005 0.000 0.287 51 V C -0.117 175.713 176.094 -0.441 0.000 1.051 51 V CA 0.108 62.271 62.300 -0.228 0.000 1.010 51 V CB 1.117 32.826 31.823 -0.189 0.000 0.988 51 V HN 0.346 nan 8.190 nan 0.000 0.478 52 F N 2.601 122.331 119.950 -0.368 0.000 2.551 52 F HA 0.523 5.047 4.527 -0.004 0.000 0.316 52 F C 0.186 175.659 175.800 -0.545 0.000 1.089 52 F CA -0.686 57.019 58.000 -0.493 0.000 0.915 52 F CB 1.748 40.372 39.000 -0.627 0.000 1.186 52 F HN 0.430 nan 8.300 nan 0.000 0.456 53 H N 1.406 120.481 119.070 0.010 0.000 2.581 53 H HA 0.305 4.858 4.556 -0.005 0.000 0.308 53 H C 0.179 175.613 175.328 0.176 0.000 1.040 53 H CA -0.290 55.802 56.048 0.073 0.000 1.231 53 H CB 1.435 31.217 29.762 0.033 0.000 1.396 53 H HN 0.704 nan 8.280 nan 0.000 0.467 54 T N -0.474 114.258 114.554 0.297 0.000 2.880 54 T HA 0.024 4.371 4.350 -0.005 0.000 0.279 54 T C 1.508 176.341 174.700 0.221 0.000 0.990 54 T CA -0.820 61.478 62.100 0.330 0.000 0.938 54 T CB 0.976 70.034 68.868 0.317 0.000 1.206 54 T HN 0.590 nan 8.240 nan 0.000 0.573 55 N N 0.152 118.956 118.700 0.174 0.000 2.459 55 N HA -0.086 4.651 4.740 -0.005 0.000 0.181 55 N C 1.122 176.687 175.510 0.092 0.000 1.046 55 N CA 0.458 53.578 53.050 0.116 0.000 0.904 55 N CB -0.239 38.301 38.487 0.089 0.000 0.964 55 N HN 0.623 nan 8.380 nan 0.000 0.444 56 R N 0.151 120.709 120.500 0.096 0.000 2.552 56 R HA 0.333 4.670 4.340 -0.005 0.000 0.314 56 R C 0.304 176.655 176.300 0.084 0.000 1.041 56 R CA 0.258 56.404 56.100 0.077 0.000 1.076 56 R CB 0.540 30.879 30.300 0.064 0.000 1.290 56 R HN 0.334 nan 8.270 nan 0.000 0.563 57 G N 1.810 110.675 108.800 0.108 0.000 2.525 57 G HA2 -0.153 3.804 3.960 -0.005 0.000 0.685 57 G HA3 -0.153 3.804 3.960 -0.005 0.000 0.685 57 G C -3.040 171.940 174.900 0.134 0.000 1.290 57 G CA -1.247 43.920 45.100 0.111 0.000 0.915 57 G HN -0.034 nan 8.290 nan 0.000 0.548 58 P HA 0.600 nan 4.420 nan 0.000 0.285 58 P C -0.053 177.241 177.300 -0.010 0.000 1.259 58 P CA -0.236 62.902 63.100 0.063 0.000 0.794 58 P CB 1.050 32.808 31.700 0.096 0.000 0.940 59 I N -1.072 119.466 120.570 -0.053 0.000 2.892 59 I HA 0.671 4.838 4.170 -0.005 0.000 0.306 59 I C -0.773 175.265 176.117 -0.132 0.000 1.078 59 I CA -1.357 59.894 61.300 -0.082 0.000 1.032 59 I CB 3.126 41.114 38.000 -0.019 0.000 1.229 59 I HN 0.137 nan 8.210 nan 0.000 0.435 60 K N 3.886 124.166 120.400 -0.201 0.000 2.502 60 K HA 0.488 4.805 4.320 -0.005 0.000 0.254 60 K C -2.045 174.504 176.600 -0.085 0.000 0.947 60 K CA -0.515 55.698 56.287 -0.123 0.000 0.834 60 K CB 1.338 33.776 32.500 -0.102 0.000 1.112 60 K HN 0.574 nan 8.250 nan 0.000 0.427 61 F N 2.816 122.890 119.950 0.207 0.000 2.371 61 F HA 0.281 4.805 4.527 -0.005 0.000 0.363 61 F C 0.304 176.227 175.800 0.204 0.000 1.122 61 F CA -0.575 57.594 58.000 0.282 0.000 1.129 61 F CB 0.932 40.164 39.000 0.386 0.000 1.173 61 F HN 0.435 nan 8.300 nan 0.000 0.489 62 N N 2.795 121.721 118.700 0.378 0.000 2.555 62 N HA 0.262 4.999 4.740 -0.005 0.000 0.244 62 N C -1.067 174.707 175.510 0.440 0.000 1.114 62 N CA -0.330 52.914 53.050 0.324 0.000 0.963 62 N CB 0.762 39.423 38.487 0.290 0.000 1.276 62 N HN 0.219 nan 8.380 nan 0.000 0.510 63 V N 2.483 122.627 119.914 0.385 0.000 2.432 63 V HA 0.113 4.231 4.120 -0.005 0.000 0.271 63 V C -0.230 176.104 176.094 0.401 0.000 1.046 63 V CA -0.563 61.971 62.300 0.390 0.000 0.945 63 V CB -0.083 31.919 31.823 0.299 0.000 0.992 63 V HN 0.591 nan 8.190 nan 0.000 0.471 64 W N 3.465 124.815 121.300 0.083 0.000 2.387 64 W HA 0.446 5.103 4.660 -0.004 0.000 0.310 64 W C 0.140 176.741 176.519 0.137 0.000 1.181 64 W CA -0.760 56.603 57.345 0.030 0.000 1.333 64 W CB 0.466 29.773 29.460 -0.255 0.000 1.286 64 W HN 0.551 nan 8.180 nan 0.000 0.455 65 D N 2.056 122.650 120.400 0.322 0.000 2.344 65 D HA 0.157 4.794 4.640 -0.005 0.000 0.239 65 D C -0.115 176.365 176.300 0.301 0.000 1.064 65 D CA -0.377 53.792 54.000 0.281 0.000 0.829 65 D CB 1.278 42.182 40.800 0.174 0.000 1.129 65 D HN 0.084 nan 8.370 nan 0.000 0.506 66 T N 2.292 117.023 114.554 0.295 0.000 2.930 66 T HA 0.363 4.710 4.350 -0.005 0.000 0.306 66 T C 1.119 175.921 174.700 0.171 0.000 1.045 66 T CA 0.098 62.334 62.100 0.227 0.000 1.134 66 T CB 0.769 69.682 68.868 0.076 0.000 0.961 66 T HN 0.438 nan 8.240 nan 0.000 0.545 67 A N 3.888 126.815 122.820 0.179 0.000 2.251 67 A HA 0.479 4.796 4.320 -0.005 0.000 0.209 67 A C 1.193 178.842 177.584 0.107 0.000 1.187 67 A CA 0.474 52.603 52.037 0.154 0.000 0.823 67 A CB -0.290 18.836 19.000 0.209 0.000 0.846 67 A HN 0.909 nan 8.150 nan 0.000 0.486 68 G N -1.376 107.480 108.800 0.093 0.000 2.795 68 G HA2 0.522 4.480 3.960 -0.005 0.000 0.267 68 G HA3 0.522 4.480 3.960 -0.005 0.000 0.267 68 G C -0.174 174.767 174.900 0.067 0.000 1.362 68 G CA -0.639 44.504 45.100 0.072 0.000 1.048 68 G HN 0.171 nan 8.290 nan 0.000 0.547 69 L N 0.470 121.733 121.223 0.066 0.000 3.100 69 L HA 0.291 4.628 4.340 -0.005 0.000 0.259 69 L C -0.144 176.784 176.870 0.096 0.000 1.316 69 L CA -0.341 54.544 54.840 0.076 0.000 0.992 69 L CB 0.296 42.394 42.059 0.065 0.000 1.390 69 L HN 0.352 nan 8.230 nan 0.000 0.550 70 E N 1.466 121.733 120.200 0.112 0.000 2.467 70 E HA 0.039 4.386 4.350 -0.005 0.000 0.264 70 E C -0.091 176.643 176.600 0.223 0.000 1.020 70 E CA 0.807 57.292 56.400 0.142 0.000 0.945 70 E CB 0.659 30.459 29.700 0.167 0.000 0.942 70 E HN 0.177 nan 8.360 nan 0.000 0.449 71 K N 1.859 122.308 120.400 0.081 0.000 2.090 71 K HA 0.292 4.609 4.320 -0.005 0.000 0.249 71 K C -0.297 176.147 176.600 -0.260 0.000 0.995 71 K CA -0.846 55.416 56.287 -0.041 0.000 0.914 71 K CB 0.489 32.816 32.500 -0.287 0.000 1.057 71 K HN 0.428 nan 8.250 nan 0.000 0.462 72 F N -0.331 119.320 119.950 -0.498 0.000 2.629 72 F HA 0.195 4.719 4.527 -0.005 0.000 0.377 72 F C 1.099 176.569 175.800 -0.549 0.000 1.101 72 F CA 0.144 57.459 58.000 -1.142 0.000 1.301 72 F CB -0.390 37.925 39.000 -1.141 0.000 1.062 72 F HN 0.758 nan 8.300 nan 0.000 0.583 73 G N 1.972 110.586 108.800 -0.309 0.000 2.159 73 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.256 73 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.256 73 G C 0.832 175.686 174.900 -0.076 0.000 0.977 73 G CA 0.098 45.128 45.100 -0.116 0.000 0.652 73 G HN 1.508 nan 8.290 nan 0.000 0.531 74 G N -0.568 108.191 108.800 -0.068 0.000 3.044 74 G HA2 0.501 4.459 3.960 -0.005 0.000 0.223 74 G HA3 0.501 4.459 3.960 -0.005 0.000 0.223 74 G C 0.696 175.609 174.900 0.022 0.000 1.123 74 G CA -0.062 45.026 45.100 -0.019 0.000 0.765 74 G HN 0.513 nan 8.290 nan 0.000 0.546 75 L N 1.457 122.711 121.223 0.051 0.000 2.371 75 L HA 0.400 4.738 4.340 -0.005 0.000 0.272 75 L C 0.647 177.511 176.870 -0.010 0.000 1.124 75 L CA -0.753 54.043 54.840 -0.073 0.000 0.816 75 L CB 1.047 42.910 42.059 -0.327 0.000 1.129 75 L HN 0.088 nan 8.230 nan 0.000 0.448 76 R N 1.117 121.612 120.500 -0.007 0.000 2.726 76 R HA 0.046 4.383 4.340 -0.005 0.000 0.272 76 R C 0.393 176.759 176.300 0.110 0.000 1.097 76 R CA -0.719 55.421 56.100 0.066 0.000 1.198 76 R CB 0.455 30.800 30.300 0.075 0.000 1.114 76 R HN 0.506 nan 8.270 nan 0.000 0.550 77 D N 0.768 121.246 120.400 0.130 0.000 2.178 77 D HA -0.081 4.556 4.640 -0.005 0.000 0.202 77 D C 1.913 178.299 176.300 0.143 0.000 0.974 77 D CA 1.507 55.603 54.000 0.160 0.000 0.841 77 D CB -0.431 40.443 40.800 0.124 0.000 0.953 77 D HN 0.803 nan 8.370 nan 0.000 0.478 78 G N -0.218 108.656 108.800 0.124 0.000 2.442 78 G HA2 -0.338 3.620 3.960 -0.005 0.000 0.219 78 G HA3 -0.338 3.620 3.960 -0.005 0.000 0.219 78 G C 1.569 176.541 174.900 0.119 0.000 1.141 78 G CA 0.801 45.974 45.100 0.121 0.000 0.763 78 G HN 0.305 nan 8.290 nan 0.000 0.554 79 Y N 0.485 120.786 120.300 0.002 0.000 2.070 79 Y HA -0.226 4.321 4.550 -0.005 0.000 0.280 79 Y C 2.636 178.363 175.900 -0.289 0.000 1.148 79 Y CA 1.981 60.029 58.100 -0.088 0.000 1.125 79 Y CB -0.324 38.019 38.460 -0.195 0.000 0.975 79 Y HN 0.241 nan 8.280 nan 0.000 0.492 80 Y N 0.027 120.417 120.300 0.150 0.000 2.373 80 Y HA -0.043 4.505 4.550 -0.004 0.000 0.293 80 Y C 1.239 177.073 175.900 -0.111 0.000 1.129 80 Y CA 0.237 58.353 58.100 0.026 0.000 1.226 80 Y CB -0.697 37.845 38.460 0.135 0.000 1.000 80 Y HN 0.034 nan 8.280 nan 0.000 0.549 81 I N 2.051 122.647 120.570 0.044 0.000 2.919 81 I HA -0.277 3.890 4.170 -0.005 0.000 0.299 81 I C 0.444 176.507 176.117 -0.089 0.000 1.221 81 I CA 0.989 62.287 61.300 -0.003 0.000 1.424 81 I CB 0.126 38.133 38.000 0.013 0.000 1.358 81 I HN 0.521 nan 8.210 nan 0.000 0.551 82 Q N 3.036 122.811 119.800 -0.041 0.000 2.493 82 Q HA -0.202 4.135 4.340 -0.005 0.000 0.260 82 Q C 0.053 176.014 176.000 -0.065 0.000 0.905 82 Q CA 0.541 56.318 55.803 -0.044 0.000 1.140 82 Q CB -1.528 27.186 28.738 -0.041 0.000 1.435 82 Q HN 0.839 nan 8.270 nan 0.000 0.581 83 A N 0.398 123.173 122.820 -0.075 0.000 2.477 83 A HA 0.196 4.513 4.320 -0.005 0.000 0.246 83 A C 0.832 178.428 177.584 0.021 0.000 1.078 83 A CA 0.356 52.356 52.037 -0.062 0.000 0.770 83 A CB 0.455 19.435 19.000 -0.034 0.000 1.011 83 A HN 0.391 nan 8.150 nan 0.000 0.494 84 Q N -0.005 119.838 119.800 0.071 0.000 2.396 84 Q HA 0.195 4.533 4.340 -0.005 0.000 0.209 84 Q C 0.197 176.243 176.000 0.076 0.000 0.906 84 Q CA 0.833 56.698 55.803 0.103 0.000 0.927 84 Q CB 0.356 29.219 28.738 0.209 0.000 1.069 84 Q HN 0.969 nan 8.270 nan 0.000 0.523 85 C N -3.473 115.881 119.300 0.090 0.000 3.320 85 C HA 0.965 5.422 4.460 -0.005 0.000 0.335 85 C C -1.249 173.788 174.990 0.078 0.000 1.430 85 C CA -1.028 58.036 59.018 0.076 0.000 1.271 85 C CB 1.103 28.888 27.740 0.076 0.000 1.609 85 C HN 0.149 nan 8.230 nan 0.000 0.457 86 A N 0.209 123.063 122.820 0.058 0.000 2.609 86 A HA 0.911 5.229 4.320 -0.005 0.000 0.291 86 A C -1.660 175.920 177.584 -0.007 0.000 1.096 86 A CA -0.555 51.515 52.037 0.054 0.000 0.684 86 A CB 1.030 20.080 19.000 0.083 0.000 1.282 86 A HN 1.118 nan 8.150 nan 0.000 0.412 87 I N 1.002 121.560 120.570 -0.021 0.000 2.498 87 I HA 0.434 4.601 4.170 -0.005 0.000 0.290 87 I C -1.050 175.028 176.117 -0.065 0.000 1.032 87 I CA -0.303 60.941 61.300 -0.093 0.000 1.073 87 I CB 1.955 39.855 38.000 -0.166 0.000 1.251 87 I HN 0.494 nan 8.210 nan 0.000 0.426 88 I N 6.242 126.766 120.570 -0.077 0.000 2.354 88 I HA 0.450 4.617 4.170 -0.005 0.000 0.292 88 I C -0.312 175.773 176.117 -0.054 0.000 0.989 88 I CA -0.383 60.887 61.300 -0.051 0.000 1.188 88 I CB 1.756 39.762 38.000 0.009 0.000 1.342 88 I HN 0.531 nan 8.210 nan 0.000 0.457 89 M N 7.954 127.501 119.600 -0.088 0.000 2.436 89 M HA 0.635 5.112 4.480 -0.005 0.000 0.331 89 M C -1.409 174.937 176.300 0.075 0.000 1.135 89 M CA -0.456 54.788 55.300 -0.093 0.000 0.987 89 M CB 1.584 34.080 32.600 -0.174 0.000 1.687 89 M HN 0.518 nan 8.290 nan 0.000 0.445 90 F N 0.787 120.727 119.950 -0.016 0.000 2.643 90 F HA 0.698 5.222 4.527 -0.004 0.000 0.314 90 F C -1.608 174.216 175.800 0.040 0.000 1.096 90 F CA -1.193 56.837 58.000 0.051 0.000 0.953 90 F CB 0.973 40.060 39.000 0.145 0.000 1.345 90 F HN 0.470 nan 8.300 nan 0.000 0.468 91 D N 1.429 121.956 120.400 0.211 0.000 2.233 91 D HA 0.278 4.915 4.640 -0.005 0.000 0.240 91 D C 0.847 177.257 176.300 0.184 0.000 1.074 91 D CA -0.534 53.513 54.000 0.079 0.000 0.838 91 D CB 2.110 42.970 40.800 0.100 0.000 1.124 91 D HN 0.691 nan 8.370 nan 0.000 0.475 92 V N 1.960 121.905 119.914 0.052 0.000 3.305 92 V HA -0.025 4.092 4.120 -0.005 0.000 0.269 92 V C 1.394 177.537 176.094 0.083 0.000 1.157 92 V CA 1.788 64.149 62.300 0.103 0.000 1.157 92 V CB -1.183 30.636 31.823 -0.006 0.000 0.772 92 V HN 0.697 nan 8.190 nan 0.000 0.498 93 T N -3.089 111.512 114.554 0.078 0.000 3.122 93 T HA 0.275 4.622 4.350 -0.005 0.000 0.250 93 T C 0.699 175.448 174.700 0.082 0.000 1.067 93 T CA 0.566 62.707 62.100 0.068 0.000 0.966 93 T CB -0.043 68.859 68.868 0.056 0.000 1.002 93 T HN 0.561 nan 8.240 nan 0.000 0.542 94 S N 0.342 116.112 115.700 0.115 0.000 2.721 94 S HA 0.389 4.856 4.470 -0.005 0.000 0.264 94 S C 0.988 175.675 174.600 0.145 0.000 1.161 94 S CA -0.883 57.387 58.200 0.117 0.000 1.113 94 S CB 0.744 64.014 63.200 0.118 0.000 1.079 94 S HN 0.286 nan 8.310 nan 0.000 0.479 95 R N 2.257 122.825 120.500 0.114 0.000 2.105 95 R HA -0.076 4.261 4.340 -0.005 0.000 0.239 95 R C 1.960 178.328 176.300 0.113 0.000 1.135 95 R CA 1.518 57.687 56.100 0.115 0.000 0.967 95 R CB -0.607 29.741 30.300 0.079 0.000 0.861 95 R HN 0.574 nan 8.270 nan 0.000 0.442 96 V N 1.506 121.477 119.914 0.096 0.000 2.490 96 V HA -0.246 3.872 4.120 -0.005 0.000 0.250 96 V C 2.580 178.737 176.094 0.105 0.000 1.061 96 V CA 2.494 64.843 62.300 0.083 0.000 1.064 96 V CB -0.464 31.411 31.823 0.087 0.000 0.670 96 V HN 0.592 nan 8.190 nan 0.000 0.461 97 T N -2.415 112.234 114.554 0.158 0.000 2.821 97 T HA -0.285 4.062 4.350 -0.005 0.000 0.267 97 T C 1.890 176.691 174.700 0.168 0.000 1.046 97 T CA 1.971 64.197 62.100 0.211 0.000 1.139 97 T CB -0.703 68.322 68.868 0.262 0.000 0.871 97 T HN 0.592 nan 8.240 nan 0.000 0.454 98 Y N 3.498 123.755 120.300 -0.071 0.000 2.314 98 Y HA 0.049 4.597 4.550 -0.004 0.000 0.293 98 Y C 2.261 177.984 175.900 -0.295 0.000 1.129 98 Y CA 1.524 59.363 58.100 -0.434 0.000 1.201 98 Y CB -0.286 37.787 38.460 -0.646 0.000 0.999 98 Y HN 0.408 nan 8.280 nan 0.000 0.541 99 K N -0.834 119.393 120.400 -0.288 0.000 2.432 99 K HA -0.023 4.294 4.320 -0.005 0.000 0.196 99 K C 1.067 177.483 176.600 -0.307 0.000 1.038 99 K CA 1.451 57.530 56.287 -0.347 0.000 0.986 99 K CB -0.275 32.110 32.500 -0.192 0.000 0.782 99 K HN 0.088 nan 8.250 nan 0.000 0.485 100 N N 0.620 119.204 118.700 -0.194 0.000 2.467 100 N HA -0.005 4.732 4.740 -0.005 0.000 0.184 100 N C 1.239 176.685 175.510 -0.107 0.000 1.106 100 N CA 0.418 53.342 53.050 -0.211 0.000 0.892 100 N CB 0.136 38.627 38.487 0.007 0.000 0.969 100 N HN 0.031 nan 8.380 nan 0.000 0.454 101 V N 2.383 122.233 119.914 -0.106 0.000 2.250 101 V HA -0.226 3.891 4.120 -0.005 0.000 0.250 101 V C -0.514 175.555 176.094 -0.042 0.000 1.060 101 V CA 2.025 64.299 62.300 -0.043 0.000 1.030 101 V CB -1.520 30.155 31.823 -0.245 0.000 0.643 101 V HN 0.224 nan 8.190 nan 0.000 0.445 102 P HA -0.151 nan 4.420 nan 0.000 0.216 102 P C 1.157 178.367 177.300 -0.150 0.000 1.150 102 P CA 1.799 64.820 63.100 -0.132 0.000 0.843 102 P CB -0.291 31.280 31.700 -0.215 0.000 0.787 103 N N -2.045 116.474 118.700 -0.303 0.000 2.270 103 N HA -0.133 4.604 4.740 -0.005 0.000 0.181 103 N C 1.544 176.902 175.510 -0.254 0.000 1.016 103 N CA 0.689 53.499 53.050 -0.401 0.000 0.870 103 N CB -0.463 37.468 38.487 -0.928 0.000 0.979 103 N HN 0.237 nan 8.380 nan 0.000 0.431 104 W N 0.636 121.914 121.300 -0.037 0.000 2.409 104 W HA -0.041 4.617 4.660 -0.004 0.000 0.299 104 W C 2.356 178.915 176.519 0.066 0.000 1.203 104 W CA 0.682 58.064 57.345 0.063 0.000 1.298 104 W CB -0.507 29.009 29.460 0.092 0.000 1.127 104 W HN 0.241 nan 8.180 nan 0.000 0.528 105 H N 0.846 119.991 119.070 0.125 0.000 2.319 105 H HA -0.213 4.340 4.556 -0.004 0.000 0.299 105 H C 2.669 177.980 175.328 -0.028 0.000 1.092 105 H CA 1.580 57.646 56.048 0.031 0.000 1.302 105 H CB -0.022 29.732 29.762 -0.012 0.000 1.373 105 H HN -0.049 nan 8.280 nan 0.000 0.497 106 R N 1.082 121.520 120.500 -0.104 0.000 2.083 106 R HA -0.164 4.174 4.340 -0.005 0.000 0.237 106 R C 1.351 177.577 176.300 -0.124 0.000 1.137 106 R CA 2.048 58.047 56.100 -0.169 0.000 0.951 106 R CB -0.695 29.514 30.300 -0.152 0.000 0.851 106 R HN 0.398 nan 8.270 nan 0.000 0.434 107 D N 1.156 121.512 120.400 -0.072 0.000 2.126 107 D HA -0.191 4.446 4.640 -0.005 0.000 0.190 107 D C 2.189 178.316 176.300 -0.289 0.000 1.001 107 D CA 1.515 55.466 54.000 -0.082 0.000 0.841 107 D CB -0.410 40.433 40.800 0.073 0.000 0.949 107 D HN 0.248 nan 8.370 nan 0.000 0.446 108 L N 0.273 121.312 121.223 -0.307 0.000 1.989 108 L HA -0.193 4.144 4.340 -0.005 0.000 0.211 108 L C 2.646 179.363 176.870 -0.256 0.000 1.071 108 L CA 0.860 55.442 54.840 -0.430 0.000 0.749 108 L CB -0.321 41.684 42.059 -0.090 0.000 0.890 108 L HN -0.051 nan 8.230 nan 0.000 0.431 109 V N -0.323 119.499 119.914 -0.152 0.000 2.392 109 V HA -0.323 3.794 4.120 -0.005 0.000 0.249 109 V C 2.654 178.679 176.094 -0.116 0.000 1.059 109 V CA 1.878 64.102 62.300 -0.128 0.000 1.051 109 V CB -0.630 31.070 31.823 -0.205 0.000 0.658 109 V HN 0.448 nan 8.190 nan 0.000 0.455 110 R N -0.463 119.961 120.500 -0.127 0.000 2.091 110 R HA -0.151 4.186 4.340 -0.005 0.000 0.238 110 R C 2.015 178.281 176.300 -0.057 0.000 1.136 110 R CA 2.068 58.118 56.100 -0.083 0.000 0.959 110 R CB -0.133 30.125 30.300 -0.069 0.000 0.856 110 R HN 0.431 nan 8.270 nan 0.000 0.437 111 V N -1.264 118.606 119.914 -0.073 0.000 2.795 111 V HA -0.101 4.016 4.120 -0.005 0.000 0.243 111 V C 1.832 177.917 176.094 -0.016 0.000 1.069 111 V CA 0.973 63.262 62.300 -0.018 0.000 1.089 111 V CB 0.572 32.420 31.823 0.041 0.000 0.756 111 V HN 0.479 nan 8.190 nan 0.000 0.471 112 C N -1.106 118.165 119.300 -0.048 0.000 2.912 112 C HA 0.265 4.722 4.460 -0.005 0.000 0.274 112 C C 1.397 176.379 174.990 -0.014 0.000 1.248 112 C CA -0.557 58.450 59.018 -0.018 0.000 1.694 112 C CB -0.615 27.116 27.740 -0.015 0.000 2.024 112 C HN 0.699 nan 8.230 nan 0.000 0.605 113 E N 0.697 120.879 120.200 -0.029 0.000 3.304 113 E HA -0.261 4.086 4.350 -0.005 0.000 0.365 113 E C -0.441 176.159 176.600 -0.000 0.000 1.512 113 E CA 1.268 57.655 56.400 -0.022 0.000 1.642 113 E CB -1.083 28.608 29.700 -0.015 0.000 1.738 113 E HN 0.493 nan 8.360 nan 0.000 0.483 114 N N 1.905 120.609 118.700 0.008 0.000 2.415 114 N HA 0.337 5.074 4.740 -0.005 0.000 0.246 114 N C -0.462 175.065 175.510 0.027 0.000 1.078 114 N CA 0.434 53.497 53.050 0.022 0.000 0.942 114 N CB -0.180 38.317 38.487 0.016 0.000 1.140 114 N HN 0.298 nan 8.380 nan 0.000 0.501 115 I N -1.253 119.342 120.570 0.042 0.000 2.802 115 I HA 0.590 4.757 4.170 -0.005 0.000 0.298 115 I C -2.750 173.406 176.117 0.065 0.000 1.176 115 I CA -2.578 58.748 61.300 0.043 0.000 1.025 115 I CB 2.307 40.334 38.000 0.044 0.000 1.243 115 I HN 0.037 nan 8.210 nan 0.000 0.424 116 P HA 0.446 nan 4.420 nan 0.000 0.271 116 P C -0.904 176.496 177.300 0.166 0.000 1.226 116 P CA 0.254 63.437 63.100 0.138 0.000 0.765 116 P CB 0.653 32.394 31.700 0.068 0.000 0.835 117 I N 2.278 122.944 120.570 0.161 0.000 2.569 117 I HA 0.416 4.583 4.170 -0.005 0.000 0.296 117 I C -0.323 175.760 176.117 -0.056 0.000 1.028 117 I CA -1.229 60.097 61.300 0.043 0.000 1.082 117 I CB 2.410 40.392 38.000 -0.029 0.000 1.264 117 I HN -0.019 nan 8.210 nan 0.000 0.429 118 V N 5.595 125.430 119.914 -0.132 0.000 2.555 118 V HA 0.403 4.520 4.120 -0.005 0.000 0.302 118 V C -0.543 175.423 176.094 -0.214 0.000 1.038 118 V CA -0.718 61.417 62.300 -0.276 0.000 0.887 118 V CB 2.112 33.785 31.823 -0.250 0.000 0.991 118 V HN 0.417 nan 8.190 nan 0.000 0.434 119 L N 5.470 126.572 121.223 -0.202 0.000 2.282 119 L HA 0.660 4.997 4.340 -0.005 0.000 0.288 119 L C -0.542 176.268 176.870 -0.100 0.000 1.033 119 L CA 0.260 55.072 54.840 -0.046 0.000 0.807 119 L CB 1.008 43.124 42.059 0.095 0.000 1.209 119 L HN 0.759 nan 8.230 nan 0.000 0.423 120 C N 3.760 122.972 119.300 -0.147 0.000 2.345 120 C HA 0.738 5.196 4.460 -0.005 0.000 0.323 120 C C 0.712 175.394 174.990 -0.514 0.000 1.276 120 C CA -0.837 57.960 59.018 -0.369 0.000 1.543 120 C CB 0.801 28.250 27.740 -0.486 0.000 2.211 120 C HN 1.001 nan 8.230 nan 0.000 0.493 121 G N 3.130 111.584 108.800 -0.576 0.000 2.475 121 G HA2 0.346 4.303 3.960 -0.005 0.000 0.322 121 G HA3 0.346 4.303 3.960 -0.005 0.000 0.322 121 G C -0.318 174.253 174.900 -0.548 0.000 1.044 121 G CA 0.042 44.549 45.100 -0.988 0.000 1.047 121 G HN 0.733 nan 8.290 nan 0.000 0.436 122 N N 1.388 119.790 118.700 -0.498 0.000 2.434 122 N HA 0.238 4.975 4.740 -0.005 0.000 0.266 122 N C 0.686 176.116 175.510 -0.133 0.000 1.223 122 N CA -0.423 52.476 53.050 -0.251 0.000 0.972 122 N CB 0.442 38.799 38.487 -0.216 0.000 1.207 122 N HN 0.521 nan 8.380 nan 0.000 0.525 123 K N -0.989 119.389 120.400 -0.036 0.000 3.167 123 K HA -0.131 4.186 4.320 -0.005 0.000 0.272 123 K C 0.727 177.342 176.600 0.025 0.000 1.137 123 K CA 0.699 56.993 56.287 0.013 0.000 0.800 123 K CB -2.424 30.085 32.500 0.016 0.000 1.253 123 K HN 0.413 nan 8.250 nan 0.000 0.497 124 V N -1.400 118.539 119.914 0.042 0.000 3.305 124 V HA -0.198 3.919 4.120 -0.005 0.000 0.269 124 V C 2.162 178.331 176.094 0.125 0.000 1.157 124 V CA 1.754 64.097 62.300 0.073 0.000 1.157 124 V CB -0.320 31.551 31.823 0.079 0.000 0.772 124 V HN 0.446 nan 8.190 nan 0.000 0.498 125 D N 1.633 122.085 120.400 0.087 0.000 2.123 125 D HA -0.180 4.457 4.640 -0.005 0.000 0.196 125 D C 1.050 177.387 176.300 0.061 0.000 0.992 125 D CA 0.976 55.011 54.000 0.058 0.000 0.833 125 D CB -0.443 40.386 40.800 0.050 0.000 0.954 125 D HN 0.553 nan 8.370 nan 0.000 0.455 126 I N 1.246 121.854 120.570 0.063 0.000 2.668 126 I HA -0.040 4.127 4.170 -0.005 0.000 0.285 126 I C 0.853 177.014 176.117 0.073 0.000 1.168 126 I CA 0.194 61.529 61.300 0.057 0.000 1.424 126 I CB 0.382 38.412 38.000 0.050 0.000 1.377 126 I HN -0.198 nan 8.210 nan 0.000 0.560 127 K N 4.776 125.211 120.400 0.060 0.000 2.751 127 K HA 0.093 4.410 4.320 -0.005 0.000 0.252 127 K C -0.497 176.138 176.600 0.059 0.000 1.277 127 K CA 0.193 56.519 56.287 0.065 0.000 1.226 127 K CB -0.160 32.363 32.500 0.038 0.000 1.658 127 K HN 0.445 nan 8.250 nan 0.000 0.303 128 D N 0.653 121.093 120.400 0.065 0.000 3.602 128 D HA 0.001 4.638 4.640 -0.005 0.000 0.275 128 D C -0.991 175.342 176.300 0.054 0.000 1.348 128 D CA -0.408 53.624 54.000 0.054 0.000 0.768 128 D CB 0.240 41.065 40.800 0.043 0.000 1.373 128 D HN 0.037 nan 8.370 nan 0.000 0.683 129 R N 1.686 122.225 120.500 0.065 0.000 2.351 129 R HA 0.142 4.479 4.340 -0.005 0.000 0.318 129 R C 0.953 177.269 176.300 0.026 0.000 1.055 129 R CA -0.049 56.075 56.100 0.041 0.000 0.968 129 R CB 0.733 31.057 30.300 0.041 0.000 0.974 129 R HN 0.107 nan 8.270 nan 0.000 0.439 130 K N 2.122 122.534 120.400 0.019 0.000 2.244 130 K HA 0.099 4.417 4.320 -0.005 0.000 0.200 130 K C 0.481 177.067 176.600 -0.023 0.000 1.052 130 K CA 0.616 56.910 56.287 0.011 0.000 0.980 130 K CB 0.479 32.996 32.500 0.029 0.000 0.838 130 K HN 0.253 nan 8.250 nan 0.000 0.481 131 V N 3.662 123.550 119.914 -0.043 0.000 2.294 131 V HA 0.203 4.320 4.120 -0.005 0.000 0.272 131 V C -0.028 175.971 176.094 -0.159 0.000 1.027 131 V CA -0.581 61.634 62.300 -0.142 0.000 0.823 131 V CB 0.837 32.538 31.823 -0.203 0.000 1.030 131 V HN 0.092 nan 8.190 nan 0.000 0.457 132 K N 2.546 122.850 120.400 -0.160 0.000 2.210 132 K HA 0.710 5.028 4.320 -0.005 0.000 0.236 132 K C 1.449 177.950 176.600 -0.165 0.000 1.016 132 K CA -0.115 56.087 56.287 -0.141 0.000 0.913 132 K CB 1.199 33.656 32.500 -0.072 0.000 1.141 132 K HN 0.496 nan 8.250 nan 0.000 0.462 133 A N 1.458 124.205 122.820 -0.122 0.000 1.948 133 A HA -0.225 4.092 4.320 -0.005 0.000 0.220 133 A C 1.738 179.256 177.584 -0.111 0.000 1.177 133 A CA 1.710 53.678 52.037 -0.115 0.000 0.636 133 A CB -0.583 18.394 19.000 -0.039 0.000 0.815 133 A HN 0.748 nan 8.150 nan 0.000 0.449 134 K N -0.152 120.197 120.400 -0.085 0.000 2.057 134 K HA -0.082 4.236 4.320 -0.005 0.000 0.207 134 K C 1.957 178.506 176.600 -0.085 0.000 1.049 134 K CA 1.774 58.016 56.287 -0.075 0.000 0.931 134 K CB -0.874 31.585 32.500 -0.069 0.000 0.714 134 K HN 0.331 nan 8.250 nan 0.000 0.440 135 S N 1.440 117.069 115.700 -0.118 0.000 2.406 135 S HA 0.031 4.499 4.470 -0.005 0.000 0.228 135 S C 2.132 176.703 174.600 -0.048 0.000 1.020 135 S CA 0.829 58.970 58.200 -0.097 0.000 0.965 135 S CB -0.287 62.851 63.200 -0.103 0.000 0.798 135 S HN 0.225 nan 8.310 nan 0.000 0.488 136 I N 1.042 121.502 120.570 -0.184 0.000 2.315 136 I HA -0.103 4.064 4.170 -0.005 0.000 0.248 136 I C 2.015 178.045 176.117 -0.145 0.000 1.117 136 I CA 0.801 61.958 61.300 -0.238 0.000 1.404 136 I CB -0.331 37.329 38.000 -0.567 0.000 1.071 136 I HN 0.133 nan 8.210 nan 0.000 0.419 137 V N 0.232 120.076 119.914 -0.116 0.000 2.453 137 V HA -0.242 3.875 4.120 -0.005 0.000 0.247 137 V C 2.243 178.317 176.094 -0.034 0.000 1.048 137 V CA 1.413 63.669 62.300 -0.073 0.000 1.049 137 V CB -0.694 31.094 31.823 -0.059 0.000 0.672 137 V HN 0.323 nan 8.190 nan 0.000 0.457 138 F N 1.020 120.856 119.950 -0.191 0.000 2.091 138 F HA -0.231 4.293 4.527 -0.004 0.000 0.299 138 F C 2.234 177.866 175.800 -0.280 0.000 1.103 138 F CA 1.935 59.771 58.000 -0.274 0.000 1.228 138 F CB -0.210 38.542 39.000 -0.413 0.000 0.984 138 F HN 0.288 nan 8.300 nan 0.000 0.477 139 H N 1.422 120.507 119.070 0.025 0.000 2.567 139 H HA 0.138 4.691 4.556 -0.005 0.000 0.294 139 H C 0.507 175.784 175.328 -0.085 0.000 1.050 139 H CA -0.103 55.911 56.048 -0.056 0.000 1.168 139 H CB -0.714 29.078 29.762 0.051 0.000 1.422 139 H HN 0.208 nan 8.280 nan 0.000 0.562 140 R N 1.553 122.039 120.500 -0.024 0.000 2.756 140 R HA 0.098 4.435 4.340 -0.005 0.000 0.264 140 R C -0.403 175.869 176.300 -0.046 0.000 1.026 140 R CA 0.023 56.096 56.100 -0.045 0.000 1.121 140 R CB 0.846 31.103 30.300 -0.071 0.000 0.999 140 R HN 0.108 nan 8.270 nan 0.000 0.449 141 K N 1.539 121.912 120.400 -0.045 0.000 2.378 141 K HA 0.220 4.538 4.320 -0.005 0.000 0.252 141 K C -0.887 175.696 176.600 -0.027 0.000 0.931 141 K CA -0.835 55.434 56.287 -0.029 0.000 0.794 141 K CB 1.342 33.836 32.500 -0.010 0.000 1.181 141 K HN 0.687 nan 8.250 nan 0.000 0.425 142 K N 3.770 124.165 120.400 -0.009 0.000 2.489 142 K HA 0.019 4.336 4.320 -0.005 0.000 0.278 142 K C -0.628 175.986 176.600 0.023 0.000 1.000 142 K CA 0.223 56.511 56.287 0.003 0.000 1.012 142 K CB 0.183 32.687 32.500 0.007 0.000 0.903 142 K HN 0.752 nan 8.250 nan 0.000 0.485 143 N N 0.171 118.895 118.700 0.039 0.000 2.782 143 N HA -0.197 4.541 4.740 -0.005 0.000 0.251 143 N C -1.190 174.360 175.510 0.065 0.000 1.101 143 N CA 1.103 54.208 53.050 0.092 0.000 0.764 143 N CB -1.166 37.383 38.487 0.105 0.000 1.122 143 N HN 0.625 nan 8.380 nan 0.000 0.561 144 L N 1.023 122.212 121.223 -0.056 0.000 2.388 144 L HA 0.395 4.732 4.340 -0.005 0.000 0.267 144 L C -0.040 176.643 176.870 -0.312 0.000 0.995 144 L CA -0.581 54.154 54.840 -0.175 0.000 0.864 144 L CB 1.398 43.357 42.059 -0.167 0.000 1.216 144 L HN 0.075 nan 8.230 nan 0.000 0.430 145 Q N 3.023 122.444 119.800 -0.632 0.000 2.314 145 Q HA 0.237 4.574 4.340 -0.005 0.000 0.258 145 Q C -1.677 173.933 176.000 -0.650 0.000 0.954 145 Q CA 0.256 55.548 55.803 -0.852 0.000 0.890 145 Q CB 0.839 28.487 28.738 -1.816 0.000 1.210 145 Q HN 0.580 nan 8.270 nan 0.000 0.410 146 Y N 4.222 124.124 120.300 -0.664 0.000 2.361 146 Y HA 0.511 5.058 4.550 -0.005 0.000 0.332 146 Y C -1.662 173.793 175.900 -0.741 0.000 1.101 146 Y CA -0.648 57.149 58.100 -0.505 0.000 1.137 146 Y CB 0.797 39.097 38.460 -0.266 0.000 1.207 146 Y HN 0.668 nan 8.280 nan 0.000 0.463 147 Y N 2.898 122.470 120.300 -1.213 0.000 2.492 147 Y HA 0.264 4.811 4.550 -0.004 0.000 0.346 147 Y C -0.629 174.575 175.900 -1.159 0.000 0.997 147 Y CA -1.545 55.967 58.100 -0.979 0.000 1.025 147 Y CB 1.362 39.480 38.460 -0.570 0.000 1.263 147 Y HN 0.547 nan 8.280 nan 0.000 0.454 148 D N 2.827 122.945 120.400 -0.469 0.000 2.351 148 D HA 0.365 5.002 4.640 -0.005 0.000 0.251 148 D C -0.511 175.698 176.300 -0.151 0.000 1.137 148 D CA 0.505 54.386 54.000 -0.198 0.000 0.879 148 D CB 0.732 41.575 40.800 0.071 0.000 1.181 148 D HN 0.210 nan 8.370 nan 0.000 0.448 149 I N 0.705 121.206 120.570 -0.116 0.000 2.828 149 I HA 0.260 4.427 4.170 -0.005 0.000 0.302 149 I C -0.267 175.916 176.117 0.109 0.000 1.101 149 I CA -0.711 60.552 61.300 -0.062 0.000 1.031 149 I CB 1.944 39.811 38.000 -0.222 0.000 1.231 149 I HN 0.173 nan 8.210 nan 0.000 0.427 150 S N 3.022 118.866 115.700 0.239 0.000 2.745 150 S HA 0.596 5.063 4.470 -0.005 0.000 0.283 150 S C 0.764 175.515 174.600 0.252 0.000 1.170 150 S CA -0.024 58.312 58.200 0.226 0.000 1.119 150 S CB 1.087 64.438 63.200 0.252 0.000 1.035 150 S HN 0.737 nan 8.310 nan 0.000 0.483 151 A N 5.389 128.357 122.820 0.248 0.000 1.908 151 A HA -0.049 4.269 4.320 -0.005 0.000 0.218 151 A C 2.081 179.782 177.584 0.195 0.000 1.181 151 A CA 1.230 53.455 52.037 0.314 0.000 0.627 151 A CB -0.342 18.849 19.000 0.319 0.000 0.818 151 A HN 0.766 nan 8.150 nan 0.000 0.445 152 K N 0.217 120.700 120.400 0.138 0.000 2.283 152 K HA -0.061 4.256 4.320 -0.005 0.000 0.202 152 K C 1.731 178.380 176.600 0.082 0.000 1.048 152 K CA 1.389 57.732 56.287 0.092 0.000 0.948 152 K CB -0.112 32.432 32.500 0.073 0.000 0.742 152 K HN 0.672 nan 8.250 nan 0.000 0.458 153 S N -0.049 115.718 115.700 0.111 0.000 2.539 153 S HA 0.078 4.545 4.470 -0.005 0.000 0.221 153 S C 0.280 174.958 174.600 0.131 0.000 0.987 153 S CA -0.391 57.871 58.200 0.103 0.000 0.929 153 S CB 0.069 63.331 63.200 0.104 0.000 0.832 153 S HN 0.165 nan 8.310 nan 0.000 0.492 154 N N 0.086 118.879 118.700 0.155 0.000 2.800 154 N HA -0.209 4.528 4.740 -0.005 0.000 0.250 154 N C -0.503 175.173 175.510 0.277 0.000 1.078 154 N CA 0.963 54.119 53.050 0.177 0.000 0.804 154 N CB -2.148 36.368 38.487 0.048 0.000 1.135 154 N HN 0.733 nan 8.380 nan 0.000 0.565 155 Y N 2.444 122.838 120.300 0.157 0.000 2.496 155 Y HA 0.184 4.731 4.550 -0.005 0.000 0.334 155 Y C 0.933 176.922 175.900 0.148 0.000 1.080 155 Y CA -0.029 58.152 58.100 0.136 0.000 1.355 155 Y CB 0.152 38.674 38.460 0.103 0.000 1.193 155 Y HN 0.136 nan 8.280 nan 0.000 0.523 156 N N 4.147 122.593 118.700 -0.423 0.000 2.714 156 N HA -0.335 4.402 4.740 -0.005 0.000 0.250 156 N C 0.614 176.092 175.510 -0.054 0.000 1.117 156 N CA 1.326 54.162 53.050 -0.357 0.000 0.719 156 N CB -1.912 36.222 38.487 -0.589 0.000 1.081 156 N HN 0.823 nan 8.380 nan 0.000 0.557 157 F N 1.957 121.940 119.950 0.056 0.000 2.120 157 F HA -0.232 4.293 4.527 -0.004 0.000 0.300 157 F C 2.386 178.363 175.800 0.294 0.000 1.095 157 F CA 2.265 60.398 58.000 0.221 0.000 1.249 157 F CB 0.163 39.265 39.000 0.170 0.000 0.995 157 F HN 0.236 nan 8.300 nan 0.000 0.480 158 E N 0.651 120.998 120.200 0.245 0.000 2.285 158 E HA -0.150 4.197 4.350 -0.005 0.000 0.194 158 E C 1.732 178.361 176.600 0.048 0.000 0.997 158 E CA 0.674 57.247 56.400 0.288 0.000 0.845 158 E CB -0.540 29.430 29.700 0.450 0.000 0.782 158 E HN 0.389 nan 8.360 nan 0.000 0.491 159 K N 0.952 121.224 120.400 -0.214 0.000 2.020 159 K HA -0.103 4.214 4.320 -0.005 0.000 0.212 159 K C -0.332 175.953 176.600 -0.525 0.000 1.050 159 K CA 1.691 57.644 56.287 -0.557 0.000 0.929 159 K CB -1.582 30.226 32.500 -1.154 0.000 0.714 159 K HN 0.256 nan 8.250 nan 0.000 0.443 160 P HA -0.131 nan 4.420 nan 0.000 0.215 160 P C 1.483 178.541 177.300 -0.404 0.000 1.157 160 P CA 1.387 64.250 63.100 -0.395 0.000 0.868 160 P CB -0.210 31.153 31.700 -0.563 0.000 0.788 161 F N -1.240 118.532 119.950 -0.297 0.000 2.186 161 F HA -0.076 4.449 4.527 -0.004 0.000 0.299 161 F C 2.299 178.028 175.800 -0.119 0.000 1.090 161 F CA 0.738 58.488 58.000 -0.417 0.000 1.307 161 F CB -1.525 37.016 39.000 -0.765 0.000 1.019 161 F HN -0.165 nan 8.300 nan 0.000 0.489 162 L N -0.994 120.231 121.223 0.004 0.000 2.056 162 L HA -0.154 4.184 4.340 -0.005 0.000 0.207 162 L C 2.140 178.961 176.870 -0.081 0.000 1.078 162 L CA 1.549 56.223 54.840 -0.276 0.000 0.749 162 L CB -0.883 40.831 42.059 -0.574 0.000 0.901 162 L HN 0.287 nan 8.230 nan 0.000 0.433 163 W N -0.069 121.147 121.300 -0.139 0.000 2.355 163 W HA -0.218 4.439 4.660 -0.005 0.000 0.309 163 W C 2.268 178.753 176.519 -0.057 0.000 1.206 163 W CA 2.124 59.434 57.345 -0.058 0.000 1.284 163 W CB -0.194 29.295 29.460 0.047 0.000 1.145 163 W HN 0.103 nan 8.180 nan 0.000 0.502 164 L N 0.194 121.512 121.223 0.159 0.000 2.012 164 L HA -0.241 4.096 4.340 -0.005 0.000 0.210 164 L C 2.702 179.553 176.870 -0.032 0.000 1.073 164 L CA 1.548 56.404 54.840 0.027 0.000 0.748 164 L CB -1.448 40.614 42.059 0.006 0.000 0.891 164 L HN 0.101 nan 8.230 nan 0.000 0.431 165 A N 0.078 122.981 122.820 0.139 0.000 1.908 165 A HA -0.235 4.082 4.320 -0.005 0.000 0.218 165 A C 2.346 179.887 177.584 -0.071 0.000 1.181 165 A CA 1.686 53.787 52.037 0.107 0.000 0.627 165 A CB -0.501 18.657 19.000 0.262 0.000 0.818 165 A HN 0.328 nan 8.150 nan 0.000 0.445 166 R N -0.458 119.948 120.500 -0.158 0.000 2.081 166 R HA -0.100 4.237 4.340 -0.005 0.000 0.235 166 R C 2.130 178.258 176.300 -0.286 0.000 1.131 166 R CA 1.489 57.459 56.100 -0.217 0.000 0.960 166 R CB -0.179 29.962 30.300 -0.264 0.000 0.856 166 R HN 0.305 nan 8.270 nan 0.000 0.436 167 K N 0.684 120.821 120.400 -0.439 0.000 2.057 167 K HA -0.091 4.226 4.320 -0.005 0.000 0.206 167 K C 2.145 178.583 176.600 -0.270 0.000 1.050 167 K CA 1.260 57.287 56.287 -0.434 0.000 0.935 167 K CB -0.295 31.823 32.500 -0.637 0.000 0.715 167 K HN 0.223 nan 8.250 nan 0.000 0.439 168 L N 0.237 121.300 121.223 -0.266 0.000 2.072 168 L HA -0.048 4.289 4.340 -0.005 0.000 0.205 168 L C 2.417 179.221 176.870 -0.110 0.000 1.079 168 L CA 0.832 55.521 54.840 -0.253 0.000 0.752 168 L CB -0.322 41.382 42.059 -0.592 0.000 0.906 168 L HN 0.027 nan 8.230 nan 0.000 0.436 169 I N -0.699 119.830 120.570 -0.068 0.000 2.353 169 I HA -0.083 4.084 4.170 -0.005 0.000 0.248 169 I C 1.659 177.766 176.117 -0.016 0.000 1.119 169 I CA 1.189 62.497 61.300 0.014 0.000 1.417 169 I CB -0.234 37.790 38.000 0.040 0.000 1.078 169 I HN 0.478 nan 8.210 nan 0.000 0.421 170 G N 0.398 109.162 108.800 -0.061 0.000 2.192 170 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.193 170 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.193 170 G C -0.172 174.694 174.900 -0.057 0.000 0.999 170 G CA -0.025 45.041 45.100 -0.057 0.000 0.659 170 G HN 0.339 nan 8.290 nan 0.000 0.503 171 D N 0.381 120.745 120.400 -0.061 0.000 2.481 171 D HA 0.558 5.195 4.640 -0.005 0.000 0.246 171 D C -0.925 175.331 176.300 -0.073 0.000 1.109 171 D CA -2.004 51.966 54.000 -0.050 0.000 0.845 171 D CB 2.316 43.102 40.800 -0.023 0.000 1.160 171 D HN 0.025 nan 8.370 nan 0.000 0.534 172 P HA -0.001 nan 4.420 nan 0.000 0.229 172 P C 0.397 177.664 177.300 -0.055 0.000 1.160 172 P CA 0.474 63.529 63.100 -0.074 0.000 0.777 172 P CB 0.520 32.187 31.700 -0.056 0.000 0.814 173 N N -0.356 118.321 118.700 -0.039 0.000 2.280 173 N HA 0.055 4.793 4.740 -0.005 0.000 0.192 173 N C 0.617 176.110 175.510 -0.028 0.000 1.109 173 N CA -0.240 52.794 53.050 -0.027 0.000 0.855 173 N CB 0.069 38.549 38.487 -0.012 0.000 0.974 173 N HN 0.175 nan 8.380 nan 0.000 0.482 174 L N 1.952 123.151 121.223 -0.039 0.000 2.525 174 L HA -0.040 4.297 4.340 -0.005 0.000 0.278 174 L C 0.237 177.067 176.870 -0.068 0.000 1.218 174 L CA 0.901 55.723 54.840 -0.030 0.000 0.878 174 L CB 0.434 42.475 42.059 -0.030 0.000 1.127 174 L HN -0.017 nan 8.230 nan 0.000 0.492 175 E N 3.389 123.575 120.200 -0.023 0.000 2.369 175 E HA 0.374 4.721 4.350 -0.005 0.000 0.270 175 E C -1.384 175.286 176.600 0.117 0.000 0.909 175 E CA -0.598 55.778 56.400 -0.041 0.000 0.775 175 E CB 1.579 31.292 29.700 0.022 0.000 1.270 175 E HN 0.218 nan 8.360 nan 0.000 0.445 176 F N 1.193 121.202 119.950 0.099 0.000 2.411 176 F HA 0.091 4.615 4.527 -0.005 0.000 0.350 176 F C 1.581 177.457 175.800 0.126 0.000 1.114 176 F CA -1.092 56.994 58.000 0.143 0.000 1.135 176 F CB 0.832 39.944 39.000 0.187 0.000 1.120 176 F HN 0.233 nan 8.300 nan 0.000 0.495 177 V N 0.661 120.763 119.914 0.313 0.000 3.406 177 V HA 0.623 4.741 4.120 -0.005 0.000 0.263 177 V C 0.550 176.739 176.094 0.159 0.000 1.172 177 V CA 0.737 63.153 62.300 0.193 0.000 1.140 177 V CB -0.727 31.180 31.823 0.141 0.000 0.784 177 V HN 0.723 nan 8.190 nan 0.000 0.467 178 A N 0.041 122.970 122.820 0.182 0.000 2.594 178 A HA 0.779 5.097 4.320 -0.005 0.000 0.296 178 A C -1.087 176.575 177.584 0.129 0.000 1.061 178 A CA -0.580 51.530 52.037 0.122 0.000 0.689 178 A CB 1.540 20.578 19.000 0.062 0.000 1.280 178 A HN 0.260 nan 8.150 nan 0.000 0.406 179 M N 2.451 122.107 119.600 0.092 0.000 2.277 179 M HA 0.607 5.085 4.480 -0.005 0.000 0.350 179 M C -2.075 174.198 176.300 -0.044 0.000 1.180 179 M CA -1.725 53.616 55.300 0.069 0.000 1.103 179 M CB 0.382 33.038 32.600 0.094 0.000 1.577 179 M HN 0.558 nan 8.290 nan 0.000 0.459 180 P HA 0.226 nan 4.420 nan 0.000 0.268 180 P C -1.451 175.668 177.300 -0.302 0.000 1.208 180 P CA -0.376 62.523 63.100 -0.335 0.000 0.777 180 P CB 0.071 31.361 31.700 -0.684 0.000 0.875 181 A N 2.686 125.317 122.820 -0.317 0.000 2.492 181 A HA 0.362 4.679 4.320 -0.005 0.000 0.254 181 A C 0.056 177.448 177.584 -0.321 0.000 1.091 181 A CA -0.126 51.760 52.037 -0.252 0.000 0.768 181 A CB -0.679 18.198 19.000 -0.205 0.000 1.028 181 A HN 0.496 nan 8.150 nan 0.000 0.498 182 L N 1.956 123.020 121.223 -0.265 0.000 2.330 182 L HA 0.624 4.961 4.340 -0.005 0.000 0.271 182 L C 0.845 177.591 176.870 -0.207 0.000 1.013 182 L CA -0.934 53.724 54.840 -0.303 0.000 0.816 182 L CB 1.776 43.630 42.059 -0.342 0.000 1.287 182 L HN 0.793 nan 8.230 nan 0.000 0.435 183 A N 2.805 125.511 122.820 -0.190 0.000 2.546 183 A HA 0.316 4.633 4.320 -0.005 0.000 0.243 183 A C -2.262 175.264 177.584 -0.096 0.000 1.063 183 A CA -0.701 51.264 52.037 -0.120 0.000 0.757 183 A CB -0.828 18.115 19.000 -0.095 0.000 0.991 183 A HN 0.394 nan 8.150 nan 0.000 0.503 184 P HA 0.198 nan 4.420 nan 0.000 0.265 184 P C -2.392 174.891 177.300 -0.028 0.000 1.193 184 P CA -0.673 62.400 63.100 -0.046 0.000 0.765 184 P CB -0.349 31.329 31.700 -0.037 0.000 0.823 185 P HA -0.062 nan 4.420 nan 0.000 0.261 185 P C 0.410 177.714 177.300 0.007 0.000 1.165 185 P CA 0.770 63.874 63.100 0.006 0.000 0.759 185 P CB 0.358 32.068 31.700 0.017 0.000 0.772 186 E N 0.982 121.191 120.200 0.015 0.000 2.364 186 E HA 0.068 4.415 4.350 -0.005 0.000 0.196 186 E C 0.533 177.144 176.600 0.019 0.000 0.990 186 E CA 0.137 56.546 56.400 0.015 0.000 0.886 186 E CB 0.413 30.124 29.700 0.018 0.000 0.866 186 E HN 0.361 nan 8.360 nan 0.000 0.493 187 V N -2.400 117.530 119.914 0.026 0.000 3.102 187 V HA 0.540 4.657 4.120 -0.005 0.000 0.312 187 V C -0.237 175.870 176.094 0.022 0.000 1.135 187 V CA -1.171 61.144 62.300 0.024 0.000 1.022 187 V CB 1.999 33.841 31.823 0.031 0.000 1.056 187 V HN -0.278 nan 8.190 nan 0.000 0.436 188 V N 2.866 122.788 119.914 0.013 0.000 2.439 188 V HA 0.449 4.566 4.120 -0.005 0.000 0.282 188 V C 0.180 176.269 176.094 -0.007 0.000 1.039 188 V CA -0.250 62.053 62.300 0.004 0.000 0.913 188 V CB 1.343 33.164 31.823 -0.003 0.000 0.983 188 V HN 0.968 nan 8.190 nan 0.000 0.460 189 M N 4.876 124.464 119.600 -0.020 0.000 2.135 189 M HA 0.283 4.760 4.480 -0.005 0.000 0.345 189 M C -0.032 176.207 176.300 -0.102 0.000 1.340 189 M CA -0.154 55.098 55.300 -0.079 0.000 1.162 189 M CB 0.169 32.679 32.600 -0.149 0.000 1.570 189 M HN 0.659 nan 8.290 nan 0.000 0.454 190 D N 7.116 127.458 120.400 -0.097 0.000 2.472 190 D HA 0.020 4.658 4.640 -0.005 0.000 0.248 190 D C -1.771 174.453 176.300 -0.126 0.000 1.174 190 D CA -1.179 52.764 54.000 -0.094 0.000 0.883 190 D CB 1.237 41.983 40.800 -0.090 0.000 1.149 190 D HN 0.417 nan 8.370 nan 0.000 0.488 191 P HA -0.083 nan 4.420 nan 0.000 0.217 191 P C 0.903 178.154 177.300 -0.081 0.000 1.150 191 P CA 1.208 64.262 63.100 -0.076 0.000 0.832 191 P CB 0.121 31.798 31.700 -0.038 0.000 0.787 192 A N -0.278 122.491 122.820 -0.085 0.000 1.968 192 A HA -0.093 4.224 4.320 -0.005 0.000 0.217 192 A C 2.206 179.698 177.584 -0.154 0.000 1.169 192 A CA 0.913 52.892 52.037 -0.096 0.000 0.638 192 A CB -1.499 17.452 19.000 -0.082 0.000 0.812 192 A HN 0.121 nan 8.150 nan 0.000 0.446 193 L N -0.670 120.430 121.223 -0.205 0.000 2.056 193 L HA -0.129 4.208 4.340 -0.005 0.000 0.207 193 L C 2.860 179.486 176.870 -0.407 0.000 1.078 193 L CA 1.637 56.257 54.840 -0.366 0.000 0.749 193 L CB -0.850 41.024 42.059 -0.309 0.000 0.901 193 L HN 0.441 nan 8.230 nan 0.000 0.433 194 A N 0.123 122.794 122.820 -0.247 0.000 1.873 194 A HA -0.259 4.058 4.320 -0.005 0.000 0.218 194 A C 2.453 180.041 177.584 0.007 0.000 1.193 194 A CA 2.161 54.105 52.037 -0.154 0.000 0.629 194 A CB -0.867 17.979 19.000 -0.257 0.000 0.826 194 A HN 0.541 nan 8.150 nan 0.000 0.447 195 A N -1.151 121.659 122.820 -0.016 0.000 1.902 195 A HA -0.213 4.105 4.320 -0.005 0.000 0.217 195 A C 2.222 179.833 177.584 0.045 0.000 1.181 195 A CA 1.804 53.862 52.037 0.036 0.000 0.623 195 A CB -0.635 18.370 19.000 0.010 0.000 0.818 195 A HN 0.679 nan 8.150 nan 0.000 0.443 196 Q N -1.413 118.359 119.800 -0.046 0.000 2.077 196 Q HA -0.252 4.086 4.340 -0.005 0.000 0.206 196 Q C 1.840 177.919 176.000 0.131 0.000 0.989 196 Q CA 2.215 58.007 55.803 -0.018 0.000 0.853 196 Q CB -0.310 28.327 28.738 -0.167 0.000 0.907 196 Q HN 0.723 nan 8.270 nan 0.000 0.418 197 Y N 0.929 121.289 120.300 0.101 0.000 2.293 197 Y HA -0.114 4.434 4.550 -0.004 0.000 0.291 197 Y C 2.132 178.109 175.900 0.128 0.000 1.137 197 Y CA 1.150 59.315 58.100 0.109 0.000 1.202 197 Y CB -0.441 38.084 38.460 0.107 0.000 0.990 197 Y HN 0.269 nan 8.280 nan 0.000 0.537 198 E N -0.994 119.388 120.200 0.302 0.000 2.051 198 E HA -0.243 4.105 4.350 -0.005 0.000 0.192 198 E C 2.240 178.951 176.600 0.185 0.000 0.991 198 E CA 1.227 57.763 56.400 0.226 0.000 0.799 198 E CB -0.350 29.475 29.700 0.209 0.000 0.748 198 E HN 0.527 nan 8.360 nan 0.000 0.449 199 H N 1.135 120.268 119.070 0.105 0.000 2.319 199 H HA -0.148 4.406 4.556 -0.004 0.000 0.299 199 H C 1.262 176.640 175.328 0.082 0.000 1.092 199 H CA 1.830 57.923 56.048 0.076 0.000 1.302 199 H CB 0.135 29.928 29.762 0.052 0.000 1.373 199 H HN 0.117 nan 8.280 nan 0.000 0.497 200 D N 0.834 121.247 120.400 0.021 0.000 2.158 200 D HA -0.145 4.493 4.640 -0.005 0.000 0.197 200 D C 2.603 178.877 176.300 -0.043 0.000 0.995 200 D CA 0.772 54.754 54.000 -0.029 0.000 0.846 200 D CB -0.355 40.526 40.800 0.135 0.000 0.941 200 D HN 0.404 nan 8.370 nan 0.000 0.456 201 L N 0.456 121.691 121.223 0.020 0.000 2.109 201 L HA -0.084 4.253 4.340 -0.005 0.000 0.207 201 L C 2.470 179.327 176.870 -0.021 0.000 1.086 201 L CA 0.877 55.727 54.840 0.016 0.000 0.760 201 L CB -0.195 41.911 42.059 0.079 0.000 0.910 201 L HN -0.024 nan 8.230 nan 0.000 0.437 202 E N -0.145 120.035 120.200 -0.034 0.000 2.077 202 E HA -0.202 4.145 4.350 -0.005 0.000 0.193 202 E C 2.231 178.779 176.600 -0.088 0.000 0.989 202 E CA 1.460 57.834 56.400 -0.043 0.000 0.800 202 E CB 0.123 29.813 29.700 -0.016 0.000 0.746 202 E HN 0.251 nan 8.360 nan 0.000 0.452 203 V N 1.044 120.847 119.914 -0.185 0.000 2.343 203 V HA -0.281 3.836 4.120 -0.005 0.000 0.247 203 V C 2.339 178.376 176.094 -0.094 0.000 1.051 203 V CA 1.902 64.099 62.300 -0.172 0.000 1.036 203 V CB -0.691 30.951 31.823 -0.303 0.000 0.654 203 V HN 0.352 nan 8.190 nan 0.000 0.451 204 A N -1.182 121.589 122.820 -0.081 0.000 1.929 204 A HA -0.151 4.166 4.320 -0.005 0.000 0.216 204 A C 2.188 179.748 177.584 -0.040 0.000 1.176 204 A CA 1.122 53.129 52.037 -0.051 0.000 0.628 204 A CB -0.336 18.635 19.000 -0.049 0.000 0.816 204 A HN 0.498 nan 8.150 nan 0.000 0.444 205 Q N 0.630 120.407 119.800 -0.039 0.000 1.917 205 Q HA -0.069 4.268 4.340 -0.005 0.000 0.205 205 Q C 1.654 177.639 176.000 -0.026 0.000 0.988 205 Q CA 1.580 57.364 55.803 -0.031 0.000 0.851 205 Q CB -1.667 27.056 28.738 -0.025 0.000 0.916 205 Q HN 0.737 nan 8.270 nan 0.000 0.424 206 T N 0.000 114.540 114.554 -0.023 0.000 3.816 206 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 206 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 206 T CB 0.000 68.861 68.868 -0.013 0.000 0.612 206 T HN 0.000 nan 8.240 nan 0.000 0.658