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 3i1z_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.890 174.900 -0.016 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 2 Q N 0.993 120.780 119.800 -0.022 0.000 2.632 2 Q HA 0.382 4.722 4.340 -0.000 0.000 0.352 2 Q C -0.381 175.601 176.000 -0.031 0.000 0.821 2 Q CA -0.616 55.174 55.803 -0.022 0.000 1.060 2 Q CB 1.147 29.873 28.738 -0.019 0.000 1.429 2 Q HN 0.306 nan 8.270 nan 0.000 0.391 3 K N 0.326 120.705 120.400 -0.035 0.000 2.345 3 K HA 0.516 4.836 4.320 -0.000 0.000 0.255 3 K C -0.624 175.942 176.600 -0.056 0.000 0.934 3 K CA -0.993 55.261 56.287 -0.055 0.000 0.801 3 K CB 3.021 35.490 32.500 -0.052 0.000 1.137 3 K HN 0.200 nan 8.250 nan 0.000 0.424 4 V N 2.553 122.419 119.914 -0.080 0.000 2.963 4 V HA -0.016 4.104 4.120 -0.000 0.000 0.306 4 V C 0.002 176.074 176.094 -0.038 0.000 1.077 4 V CA -0.021 62.245 62.300 -0.057 0.000 1.124 4 V CB 0.333 32.102 31.823 -0.090 0.000 0.987 4 V HN 0.760 nan 8.190 nan 0.000 0.487 5 H N 8.201 127.193 119.070 -0.129 0.000 3.004 5 H HA 0.283 4.839 4.556 -0.000 0.000 0.267 5 H C -1.422 173.782 175.328 -0.206 0.000 1.165 5 H CA -1.553 54.376 56.048 -0.199 0.000 1.450 5 H CB 1.185 30.873 29.762 -0.123 0.000 1.488 5 H HN 0.592 nan 8.280 nan 0.000 0.478 6 P HA -0.312 nan 4.420 nan 0.000 0.217 6 P C 1.460 178.765 177.300 0.008 0.000 1.162 6 P CA 1.275 64.382 63.100 0.012 0.000 0.901 6 P CB 0.316 32.045 31.700 0.048 0.000 0.793 7 N N 0.466 119.212 118.700 0.077 0.000 2.060 7 N HA -0.158 4.582 4.740 -0.000 0.000 0.195 7 N C 1.955 177.281 175.510 -0.308 0.000 1.028 7 N CA 2.364 55.365 53.050 -0.081 0.000 0.861 7 N CB -1.155 37.339 38.487 0.011 0.000 1.029 7 N HN 0.204 nan 8.380 nan 0.000 0.428 8 G N -0.899 107.620 108.800 -0.469 0.000 2.777 8 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.211 8 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.211 8 G C 1.385 176.136 174.900 -0.248 0.000 1.149 8 G CA 0.003 44.851 45.100 -0.420 0.000 0.785 8 G HN 0.332 nan 8.290 nan 0.000 0.536 9 I N -0.119 120.354 120.570 -0.161 0.000 3.783 9 I HA 0.275 4.445 4.170 -0.000 0.000 0.310 9 I C 2.148 178.215 176.117 -0.083 0.000 1.274 9 I CA -0.026 61.216 61.300 -0.098 0.000 1.294 9 I CB 0.133 38.092 38.000 -0.068 0.000 1.051 9 I HN -0.116 nan 8.210 nan 0.000 0.435 10 R N -0.114 120.325 120.500 -0.102 0.000 2.075 10 R HA 0.161 4.501 4.340 -0.000 0.000 0.220 10 R C 2.086 178.318 176.300 -0.113 0.000 1.118 10 R CA 0.604 56.662 56.100 -0.070 0.000 0.986 10 R CB -1.089 29.186 30.300 -0.041 0.000 0.884 10 R HN 0.258 nan 8.270 nan 0.000 0.439 11 L N 0.352 121.419 121.223 -0.262 0.000 2.239 11 L HA -0.376 3.964 4.340 -0.000 0.000 0.242 11 L C 2.355 179.140 176.870 -0.141 0.000 1.130 11 L CA 2.190 56.731 54.840 -0.498 0.000 0.852 11 L CB -1.597 39.865 42.059 -0.995 0.000 0.959 11 L HN 0.393 nan 8.230 nan 0.000 0.447 12 G N 0.177 108.985 108.800 0.014 0.000 2.703 12 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.222 12 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.222 12 G C 0.746 175.751 174.900 0.175 0.000 1.183 12 G CA 1.570 46.793 45.100 0.205 0.000 0.775 12 G HN 0.470 nan 8.290 nan 0.000 0.615 13 I N -2.495 118.128 120.570 0.089 0.000 3.108 13 I HA 0.508 4.678 4.170 -0.000 0.000 0.312 13 I C 1.377 177.528 176.117 0.057 0.000 1.095 13 I CA -0.257 61.091 61.300 0.080 0.000 1.000 13 I CB 1.364 39.401 38.000 0.062 0.000 1.229 13 I HN 1.010 nan 8.210 nan 0.000 0.454 14 V N -0.752 119.198 119.914 0.061 0.000 2.401 14 V HA -0.260 3.860 4.120 -0.000 0.000 0.121 14 V C -0.200 175.917 176.094 0.038 0.000 0.460 14 V CA 2.158 64.489 62.300 0.052 0.000 1.293 14 V CB -2.544 29.312 31.823 0.056 0.000 1.519 14 V HN 1.247 nan 8.190 nan 0.000 0.976 15 K N 0.872 121.289 120.400 0.029 0.000 2.550 15 K HA 0.714 5.034 4.320 -0.000 0.000 0.252 15 K C -1.941 174.662 176.600 0.006 0.000 0.943 15 K CA -1.441 54.838 56.287 -0.013 0.000 0.806 15 K CB 2.435 34.886 32.500 -0.082 0.000 1.289 15 K HN 0.210 nan 8.250 nan 0.000 0.435 16 P HA 0.037 nan 4.420 nan 0.000 0.317 16 P C -0.729 176.673 177.300 0.170 0.000 1.427 16 P CA 0.125 63.285 63.100 0.100 0.000 0.820 16 P CB 0.271 31.999 31.700 0.046 0.000 1.894 17 W N 0.187 121.464 121.300 -0.039 0.000 2.605 17 W HA 0.071 4.731 4.660 -0.000 0.000 0.290 17 W C 0.112 176.592 176.519 -0.066 0.000 1.069 17 W CA -0.406 56.904 57.345 -0.057 0.000 1.066 17 W CB 0.063 29.490 29.460 -0.056 0.000 0.859 17 W HN 0.195 nan 8.180 nan 0.000 0.280 18 N N 1.466 120.202 118.700 0.060 0.000 2.586 18 N HA -0.137 4.603 4.740 -0.000 0.000 0.191 18 N C 0.496 176.039 175.510 0.055 0.000 1.085 18 N CA 1.083 54.140 53.050 0.012 0.000 0.921 18 N CB 0.335 38.774 38.487 -0.082 0.000 0.954 18 N HN 0.077 nan 8.380 nan 0.000 0.448 19 S N -1.114 114.656 115.700 0.116 0.000 2.673 19 S HA 0.194 4.664 4.470 -0.000 0.000 0.256 19 S C -0.055 174.492 174.600 -0.089 0.000 1.141 19 S CA -0.641 57.587 58.200 0.046 0.000 1.109 19 S CB 0.763 63.958 63.200 -0.009 0.000 1.101 19 S HN 0.083 nan 8.310 nan 0.000 0.471 20 T N 5.469 120.006 114.554 -0.028 0.000 3.215 20 T HA 0.265 4.615 4.350 -0.000 0.000 0.271 20 T C 0.604 175.283 174.700 -0.034 0.000 1.012 20 T CA -0.649 61.390 62.100 -0.100 0.000 0.899 20 T CB -0.270 68.603 68.868 0.008 0.000 1.089 20 T HN 0.722 nan 8.240 nan 0.000 0.552 21 W N 0.153 121.481 121.300 0.048 0.000 1.966 21 W HA 0.539 5.199 4.660 -0.000 0.000 0.367 21 W C -0.714 175.904 176.519 0.165 0.000 1.451 21 W CA -1.357 56.040 57.345 0.087 0.000 1.538 21 W CB -0.163 29.335 29.460 0.063 0.000 1.251 21 W HN 0.161 nan 8.180 nan 0.000 0.671 22 F N 1.052 121.282 119.950 0.466 0.000 2.579 22 F HA 0.610 5.137 4.527 -0.000 0.000 0.325 22 F C -0.606 175.476 175.800 0.471 0.000 1.162 22 F CA -0.667 57.535 58.000 0.337 0.000 0.946 22 F CB 1.016 40.093 39.000 0.129 0.000 1.211 22 F HN 0.568 nan 8.300 nan 0.000 0.447 23 A N 5.080 127.873 122.820 -0.045 0.000 2.539 23 A HA 0.646 4.966 4.320 -0.000 0.000 0.272 23 A C -1.608 175.707 177.584 -0.448 0.000 1.286 23 A CA -1.000 51.030 52.037 -0.011 0.000 0.792 23 A CB 1.436 20.710 19.000 0.457 0.000 1.355 23 A HN 0.818 nan 8.150 nan 0.000 0.472 24 N N -2.169 116.452 118.700 -0.130 0.000 2.469 24 N HA 0.314 5.054 4.740 -0.000 0.000 0.286 24 N C 0.590 176.062 175.510 -0.062 0.000 1.275 24 N CA -0.033 52.903 53.050 -0.190 0.000 0.790 24 N CB 1.772 40.212 38.487 -0.079 0.000 1.446 24 N HN 0.447 nan 8.380 nan 0.000 0.501 25 T N 0.949 115.432 114.554 -0.119 0.000 2.755 25 T HA -0.218 4.132 4.350 -0.000 0.000 0.266 25 T C 1.508 176.245 174.700 0.063 0.000 1.041 25 T CA 1.296 63.377 62.100 -0.032 0.000 1.147 25 T CB -0.142 68.698 68.868 -0.045 0.000 0.847 25 T HN 0.442 nan 8.240 nan 0.000 0.478 26 K N 1.282 121.708 120.400 0.045 0.000 1.975 26 K HA -0.138 4.182 4.320 -0.000 0.000 0.225 26 K C 2.194 178.840 176.600 0.077 0.000 1.050 26 K CA 1.703 58.020 56.287 0.051 0.000 0.992 26 K CB -0.481 32.040 32.500 0.035 0.000 0.738 26 K HN 0.576 nan 8.250 nan 0.000 0.446 27 E N 0.364 120.615 120.200 0.085 0.000 2.479 27 E HA -0.034 4.316 4.350 -0.000 0.000 0.193 27 E C 1.796 178.465 176.600 0.116 0.000 1.049 27 E CA 0.024 56.461 56.400 0.061 0.000 0.870 27 E CB -0.449 29.250 29.700 -0.001 0.000 0.944 27 E HN 0.139 nan 8.360 nan 0.000 0.492 28 F N 2.718 122.696 119.950 0.047 0.000 2.091 28 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 28 F C 2.316 178.208 175.800 0.154 0.000 1.103 28 F CA 1.630 59.722 58.000 0.154 0.000 1.228 28 F CB -0.449 38.613 39.000 0.104 0.000 0.984 28 F HN 0.152 nan 8.300 nan 0.000 0.477 29 A N 0.100 123.041 122.820 0.202 0.000 1.829 29 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 29 A C 1.977 179.578 177.584 0.029 0.000 1.207 29 A CA 2.180 54.276 52.037 0.099 0.000 0.622 29 A CB -1.445 17.614 19.000 0.098 0.000 0.846 29 A HN 0.401 nan 8.150 nan 0.000 0.447 30 D N -0.777 119.634 120.400 0.018 0.000 2.170 30 D HA -0.201 4.439 4.640 -0.000 0.000 0.193 30 D C 1.865 178.128 176.300 -0.061 0.000 1.004 30 D CA 1.784 55.773 54.000 -0.018 0.000 0.860 30 D CB -0.197 40.588 40.800 -0.025 0.000 0.931 30 D HN 0.522 nan 8.370 nan 0.000 0.448 31 N N -0.581 118.055 118.700 -0.107 0.000 2.106 31 N HA -0.087 4.653 4.740 -0.000 0.000 0.188 31 N C 1.484 176.906 175.510 -0.147 0.000 1.029 31 N CA 0.402 53.293 53.050 -0.264 0.000 0.848 31 N CB -0.247 37.933 38.487 -0.511 0.000 1.007 31 N HN 0.053 nan 8.380 nan 0.000 0.423 32 L N 1.284 122.495 121.223 -0.019 0.000 2.083 32 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 32 L C 1.843 178.775 176.870 0.103 0.000 1.083 32 L CA 1.733 56.631 54.840 0.097 0.000 0.752 32 L CB -1.046 40.977 42.059 -0.059 0.000 0.899 32 L HN 0.314 nan 8.230 nan 0.000 0.433 33 D N -1.702 118.727 120.400 0.049 0.000 2.077 33 D HA -0.211 4.429 4.640 -0.000 0.000 0.196 33 D C 2.103 178.440 176.300 0.062 0.000 0.986 33 D CA 1.471 55.507 54.000 0.059 0.000 0.829 33 D CB 0.240 41.054 40.800 0.024 0.000 0.983 33 D HN 0.354 nan 8.370 nan 0.000 0.453 34 S N 0.176 115.879 115.700 0.004 0.000 2.380 34 S HA -0.254 4.216 4.470 -0.000 0.000 0.229 34 S C 1.506 176.114 174.600 0.014 0.000 1.043 34 S CA 2.095 60.282 58.200 -0.020 0.000 1.038 34 S CB -0.552 62.595 63.200 -0.089 0.000 0.872 34 S HN 0.357 nan 8.310 nan 0.000 0.456 35 D N 0.025 120.449 120.400 0.041 0.000 2.173 35 D HA -0.168 4.472 4.640 -0.000 0.000 0.205 35 D C 1.451 177.841 176.300 0.149 0.000 1.002 35 D CA 1.603 55.672 54.000 0.116 0.000 0.881 35 D CB -0.578 40.378 40.800 0.260 0.000 1.062 35 D HN 0.383 nan 8.370 nan 0.000 0.459 36 F N 0.442 120.432 119.950 0.066 0.000 2.583 36 F HA 0.066 4.593 4.527 -0.000 0.000 0.297 36 F C 2.113 177.940 175.800 0.045 0.000 1.131 36 F CA 0.774 58.807 58.000 0.055 0.000 1.467 36 F CB -0.186 38.842 39.000 0.046 0.000 1.097 36 F HN -0.013 nan 8.300 nan 0.000 0.586 37 K N -0.293 120.260 120.400 0.255 0.000 2.186 37 K HA -0.034 4.286 4.320 -0.000 0.000 0.202 37 K C 2.023 178.711 176.600 0.147 0.000 1.052 37 K CA 1.157 57.544 56.287 0.166 0.000 0.965 37 K CB 0.036 32.586 32.500 0.083 0.000 0.746 37 K HN 0.203 nan 8.250 nan 0.000 0.457 38 V N -1.153 118.828 119.914 0.112 0.000 2.719 38 V HA -0.056 4.064 4.120 -0.000 0.000 0.252 38 V C 1.842 178.032 176.094 0.160 0.000 1.065 38 V CA 0.780 63.132 62.300 0.087 0.000 1.086 38 V CB -0.487 31.349 31.823 0.023 0.000 0.700 38 V HN 0.189 nan 8.190 nan 0.000 0.467 39 R N 0.481 121.067 120.500 0.143 0.000 2.062 39 R HA -0.119 4.221 4.340 -0.000 0.000 0.231 39 R C 2.498 178.905 176.300 0.178 0.000 1.136 39 R CA 1.520 57.690 56.100 0.116 0.000 0.948 39 R CB -0.913 29.377 30.300 -0.018 0.000 0.845 39 R HN 0.567 nan 8.270 nan 0.000 0.430 40 Q N 1.016 120.966 119.800 0.251 0.000 2.197 40 Q HA -0.265 4.075 4.340 -0.000 0.000 0.211 40 Q C 1.800 177.893 176.000 0.155 0.000 0.993 40 Q CA 1.935 57.860 55.803 0.202 0.000 0.883 40 Q CB -0.278 28.572 28.738 0.187 0.000 0.916 40 Q HN 0.508 nan 8.270 nan 0.000 0.418 41 Y N 0.253 120.588 120.300 0.058 0.000 2.153 41 Y HA -0.164 4.386 4.550 -0.000 0.000 0.289 41 Y C 2.190 178.106 175.900 0.027 0.000 1.119 41 Y CA 1.262 59.382 58.100 0.033 0.000 1.116 41 Y CB -0.698 37.778 38.460 0.026 0.000 1.004 41 Y HN 0.145 nan 8.280 nan 0.000 0.501 42 L N 0.684 122.112 121.223 0.341 0.000 1.997 42 L HA -0.260 4.080 4.340 -0.000 0.000 0.216 42 L C 2.568 179.446 176.870 0.014 0.000 1.074 42 L CA 2.968 57.932 54.840 0.206 0.000 0.763 42 L CB -1.436 40.732 42.059 0.182 0.000 0.890 42 L HN 0.608 nan 8.230 nan 0.000 0.434 43 T N -3.768 110.797 114.554 0.018 0.000 2.995 43 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 43 T C 1.921 176.586 174.700 -0.057 0.000 1.091 43 T CA 1.240 63.334 62.100 -0.010 0.000 1.128 43 T CB -0.296 68.582 68.868 0.017 0.000 0.891 43 T HN 0.343 nan 8.240 nan 0.000 0.492 44 K N 1.019 121.356 120.400 -0.105 0.000 2.001 44 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 44 K C 2.482 178.971 176.600 -0.186 0.000 1.048 44 K CA 1.250 57.449 56.287 -0.146 0.000 0.932 44 K CB -0.031 32.360 32.500 -0.181 0.000 0.715 44 K HN 0.191 nan 8.250 nan 0.000 0.437 45 E N 0.693 120.714 120.200 -0.299 0.000 2.077 45 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 45 E C 1.678 178.205 176.600 -0.121 0.000 0.989 45 E CA 1.092 57.346 56.400 -0.244 0.000 0.800 45 E CB -0.015 29.493 29.700 -0.319 0.000 0.746 45 E HN 0.405 nan 8.360 nan 0.000 0.452 46 L N 0.504 121.672 121.223 -0.091 0.000 2.653 46 L HA 0.215 4.555 4.340 -0.000 0.000 0.232 46 L C 1.997 178.844 176.870 -0.039 0.000 1.169 46 L CA -0.221 54.592 54.840 -0.045 0.000 0.951 46 L CB -0.319 41.729 42.059 -0.018 0.000 1.181 46 L HN -0.036 nan 8.230 nan 0.000 0.460 47 A N 1.324 124.113 122.820 -0.053 0.000 1.852 47 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 47 A C 2.304 179.870 177.584 -0.031 0.000 1.215 47 A CA 1.864 53.876 52.037 -0.042 0.000 0.641 47 A CB -0.334 18.636 19.000 -0.051 0.000 0.838 47 A HN 0.382 nan 8.150 nan 0.000 0.450 48 K N -0.385 119.996 120.400 -0.032 0.000 2.360 48 K HA 0.017 4.337 4.320 -0.000 0.000 0.201 48 K C 1.908 178.498 176.600 -0.018 0.000 1.046 48 K CA 0.753 57.026 56.287 -0.023 0.000 0.945 48 K CB -0.288 32.198 32.500 -0.023 0.000 0.750 48 K HN 0.485 nan 8.250 nan 0.000 0.464 49 A N 0.979 123.788 122.820 -0.019 0.000 2.216 49 A HA -0.066 4.254 4.320 -0.000 0.000 0.214 49 A C 0.807 178.387 177.584 -0.006 0.000 1.160 49 A CA 0.735 52.765 52.037 -0.011 0.000 0.725 49 A CB -0.242 18.752 19.000 -0.010 0.000 0.784 49 A HN 0.213 nan 8.150 nan 0.000 0.472 50 S N -1.388 114.307 115.700 -0.008 0.000 3.766 50 S HA -0.135 4.335 4.470 -0.000 0.000 0.416 50 S C -0.020 174.581 174.600 0.002 0.000 0.902 50 S CA 0.362 58.559 58.200 -0.005 0.000 1.283 50 S CB -2.204 60.993 63.200 -0.004 0.000 0.891 50 S HN 1.695 nan 8.310 nan 0.000 0.556 51 V N 3.123 123.038 119.914 0.001 0.000 2.904 51 V HA 0.845 4.965 4.120 -0.000 0.000 0.305 51 V C 1.070 177.167 176.094 0.004 0.000 1.067 51 V CA 0.955 63.262 62.300 0.012 0.000 1.044 51 V CB 1.886 33.716 31.823 0.010 0.000 1.050 51 V HN 1.202 nan 8.190 nan 0.000 0.475 52 S N 4.870 120.578 115.700 0.013 0.000 2.619 52 S HA 0.389 4.859 4.470 -0.000 0.000 0.238 52 S C 0.493 175.058 174.600 -0.057 0.000 1.068 52 S CA 0.098 58.288 58.200 -0.017 0.000 0.926 52 S CB 0.085 63.286 63.200 0.000 0.000 0.864 52 S HN 1.031 nan 8.310 nan 0.000 0.493 53 R N 0.495 120.964 120.500 -0.051 0.000 3.971 53 R HA 0.304 4.644 4.340 -0.000 0.000 0.243 53 R C -2.301 173.961 176.300 -0.063 0.000 1.054 53 R CA -0.499 55.530 56.100 -0.118 0.000 1.243 53 R CB 0.439 30.594 30.300 -0.243 0.000 1.244 53 R HN 0.430 nan 8.270 nan 0.000 0.547 54 I N 2.038 122.585 120.570 -0.039 0.000 2.377 54 I HA 0.625 4.795 4.170 -0.000 0.000 0.293 54 I C -0.692 175.429 176.117 0.007 0.000 0.987 54 I CA -0.514 60.801 61.300 0.026 0.000 1.185 54 I CB 1.920 39.932 38.000 0.019 0.000 1.341 54 I HN 0.214 nan 8.210 nan 0.000 0.455 55 V N 6.293 126.252 119.914 0.075 0.000 2.975 55 V HA 0.607 4.727 4.120 -0.000 0.000 0.318 55 V C 0.109 176.262 176.094 0.099 0.000 1.077 55 V CA -0.746 61.601 62.300 0.079 0.000 1.000 55 V CB 1.819 33.715 31.823 0.121 0.000 1.066 55 V HN 0.715 nan 8.190 nan 0.000 0.452 56 I N 2.243 122.894 120.570 0.134 0.000 2.610 56 I HA 0.446 4.616 4.170 -0.000 0.000 0.289 56 I C -1.148 175.143 176.117 0.290 0.000 1.163 56 I CA -0.349 61.061 61.300 0.183 0.000 1.044 56 I CB 2.166 40.287 38.000 0.201 0.000 1.251 56 I HN 0.826 nan 8.210 nan 0.000 0.424 57 E N 6.703 127.037 120.200 0.223 0.000 2.340 57 E HA 0.531 4.881 4.350 -0.000 0.000 0.273 57 E C -1.370 175.303 176.600 0.121 0.000 0.891 57 E CA -1.129 55.423 56.400 0.253 0.000 0.757 57 E CB 2.394 32.200 29.700 0.177 0.000 1.231 57 E HN 0.372 nan 8.360 nan 0.000 0.439 58 R N 2.278 122.840 120.500 0.102 0.000 2.396 58 R HA 0.343 4.683 4.340 -0.000 0.000 0.292 58 R C -2.296 174.022 176.300 0.029 0.000 1.240 58 R CA -1.898 54.181 56.100 -0.035 0.000 1.270 58 R CB 0.637 30.793 30.300 -0.241 0.000 1.108 58 R HN 0.417 nan 8.270 nan 0.000 0.573 59 P HA 0.106 nan 4.420 nan 0.000 0.273 59 P C -0.164 177.146 177.300 0.016 0.000 1.319 59 P CA -0.113 63.007 63.100 0.033 0.000 0.885 59 P CB 0.664 32.379 31.700 0.025 0.000 1.015 60 A N 4.570 127.406 122.820 0.027 0.000 1.587 60 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 60 A C 0.683 178.265 177.584 -0.004 0.000 1.194 60 A CA 0.560 52.607 52.037 0.017 0.000 0.729 60 A CB -1.433 17.578 19.000 0.018 0.000 1.169 60 A HN 0.604 nan 8.150 nan 0.000 0.234 61 K N -1.028 119.361 120.400 -0.018 0.000 4.405 61 K HA -0.114 4.205 4.320 -0.000 0.000 0.287 61 K C 0.049 176.626 176.600 -0.038 0.000 0.905 61 K CA 1.368 57.634 56.287 -0.034 0.000 0.867 61 K CB -1.843 30.643 32.500 -0.023 0.000 1.652 61 K HN 2.166 nan 8.250 nan 0.000 0.435 62 S N -0.241 115.426 115.700 -0.055 0.000 2.631 62 S HA 0.718 5.188 4.470 -0.000 0.000 0.267 62 S C -1.870 172.689 174.600 -0.068 0.000 1.096 62 S CA -0.485 57.684 58.200 -0.050 0.000 0.911 62 S CB 1.159 64.342 63.200 -0.028 0.000 1.175 62 S HN 0.521 nan 8.310 nan 0.000 0.478 63 I N 1.524 122.063 120.570 -0.052 0.000 2.753 63 I HA 0.472 4.642 4.170 -0.000 0.000 0.291 63 I C 0.054 176.160 176.117 -0.018 0.000 1.425 63 I CA -0.550 60.720 61.300 -0.050 0.000 1.039 63 I CB 1.776 39.727 38.000 -0.081 0.000 1.349 63 I HN 0.874 nan 8.210 nan 0.000 0.430 64 R N 4.729 125.233 120.500 0.007 0.000 2.038 64 R HA 0.369 4.709 4.340 -0.000 0.000 0.214 64 R C -0.314 176.003 176.300 0.028 0.000 1.249 64 R CA 1.060 57.173 56.100 0.020 0.000 1.025 64 R CB 0.320 30.642 30.300 0.036 0.000 0.911 64 R HN 0.507 nan 8.270 nan 0.000 0.456 65 V N 2.158 122.101 119.914 0.048 0.000 3.585 65 V HA -0.198 3.922 4.120 -0.000 0.000 0.489 65 V C -0.782 175.345 176.094 0.055 0.000 0.682 65 V CA 1.026 63.359 62.300 0.056 0.000 2.013 65 V CB -1.349 30.499 31.823 0.041 0.000 2.442 65 V HN 0.573 nan 8.190 nan 0.000 0.504 66 T N 6.548 121.147 114.554 0.075 0.000 2.909 66 T HA 0.762 5.111 4.350 -0.000 0.000 0.286 66 T C 0.153 174.917 174.700 0.107 0.000 1.002 66 T CA -0.431 61.709 62.100 0.066 0.000 1.074 66 T CB 1.657 70.568 68.868 0.072 0.000 0.984 66 T HN 0.532 nan 8.240 nan 0.000 0.495 67 I N 2.980 123.588 120.570 0.062 0.000 2.448 67 I HA 0.226 4.396 4.170 -0.000 0.000 0.281 67 I C 0.088 176.251 176.117 0.076 0.000 1.027 67 I CA -0.714 60.647 61.300 0.101 0.000 1.111 67 I CB 0.998 39.032 38.000 0.058 0.000 1.236 67 I HN 0.597 nan 8.210 nan 0.000 0.452 68 H N 4.246 123.318 119.070 0.002 0.000 2.646 68 H HA 0.334 4.890 4.556 -0.000 0.000 0.325 68 H C -0.081 175.245 175.328 -0.004 0.000 1.075 68 H CA 0.011 56.059 56.048 -0.001 0.000 1.421 68 H CB 1.813 31.574 29.762 -0.003 0.000 1.461 68 H HN 0.403 nan 8.280 nan 0.000 0.525 69 T N 0.898 115.504 114.554 0.086 0.000 3.193 69 T HA 0.335 4.684 4.350 -0.000 0.000 0.332 69 T C 0.297 175.014 174.700 0.028 0.000 1.208 69 T CA -0.276 61.853 62.100 0.049 0.000 1.080 69 T CB 0.841 69.726 68.868 0.029 0.000 1.180 69 T HN 0.659 nan 8.240 nan 0.000 0.469 70 A N 3.893 126.727 122.820 0.023 0.000 2.258 70 A HA 0.310 4.630 4.320 -0.000 0.000 0.206 70 A C 1.168 178.756 177.584 0.006 0.000 1.222 70 A CA 0.447 52.493 52.037 0.014 0.000 0.822 70 A CB -0.346 18.661 19.000 0.011 0.000 0.804 70 A HN 0.645 nan 8.150 nan 0.000 0.483 71 R N -0.245 120.258 120.500 0.005 0.000 2.672 71 R HA 0.145 4.485 4.340 -0.000 0.000 0.228 71 R C -2.316 173.985 176.300 0.000 0.000 1.501 71 R CA -0.785 55.316 56.100 0.001 0.000 1.514 71 R CB 0.822 31.122 30.300 -0.000 0.000 1.489 71 R HN 0.138 nan 8.270 nan 0.000 0.747 72 P HA -0.105 nan 4.420 nan 0.000 0.218 72 P C 1.221 178.520 177.300 -0.003 0.000 1.148 72 P CA 1.581 64.679 63.100 -0.004 0.000 0.822 72 P CB 0.254 31.947 31.700 -0.010 0.000 0.784 73 G N 0.535 109.333 108.800 -0.003 0.000 2.442 73 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 73 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 73 G C 1.471 176.370 174.900 -0.002 0.000 1.141 73 G CA 0.222 45.321 45.100 -0.003 0.000 0.763 73 G HN 0.336 nan 8.290 nan 0.000 0.554 74 I N 0.619 121.187 120.570 -0.002 0.000 3.735 74 I HA 0.131 4.301 4.170 -0.000 0.000 0.310 74 I C 1.340 177.457 176.117 -0.001 0.000 1.270 74 I CA 0.011 61.309 61.300 -0.003 0.000 1.207 74 I CB 0.400 38.397 38.000 -0.005 0.000 1.013 74 I HN 0.038 nan 8.210 nan 0.000 0.452 75 V N -0.134 119.781 119.914 0.002 0.000 3.572 75 V HA 0.131 4.251 4.120 -0.000 0.000 0.260 75 V C 1.653 177.752 176.094 0.008 0.000 1.324 75 V CA 0.515 62.818 62.300 0.006 0.000 1.068 75 V CB 0.693 32.521 31.823 0.008 0.000 0.837 75 V HN 0.235 nan 8.190 nan 0.000 0.450 76 I N 0.162 120.734 120.570 0.004 0.000 2.729 76 I HA 0.512 4.682 4.170 -0.000 0.000 0.256 76 I C 1.403 177.523 176.117 0.004 0.000 1.115 76 I CA 1.138 62.441 61.300 0.004 0.000 1.446 76 I CB -0.174 37.826 38.000 0.000 0.000 1.176 76 I HN 0.412 nan 8.210 nan 0.000 0.446 77 G N 1.985 110.786 108.800 0.002 0.000 2.760 77 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.246 77 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.246 77 G C -0.101 174.800 174.900 0.001 0.000 1.359 77 G CA -0.276 44.825 45.100 0.002 0.000 0.861 77 G HN 0.418 nan 8.290 nan 0.000 0.541 78 K N 0.681 121.081 120.400 0.001 0.000 2.361 78 K HA 0.232 4.552 4.320 -0.000 0.000 0.283 78 K C 1.063 177.664 176.600 0.001 0.000 1.078 78 K CA 0.965 57.252 56.287 0.000 0.000 1.041 78 K CB -0.137 32.363 32.500 0.000 0.000 0.932 78 K HN 0.735 nan 8.250 nan 0.000 0.462 79 K N 2.479 122.879 120.400 0.000 0.000 3.571 79 K HA -0.214 4.106 4.320 -0.000 0.000 0.275 79 K C 0.562 177.162 176.600 0.001 0.000 1.034 79 K CA 1.905 58.193 56.287 0.000 0.000 1.116 79 K CB -1.649 30.851 32.500 0.000 0.000 1.386 79 K HN 1.028 nan 8.250 nan 0.000 0.466 80 G N -0.539 108.262 108.800 0.002 0.000 2.332 80 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.216 80 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.216 80 G C 0.279 175.183 174.900 0.006 0.000 1.041 80 G CA 0.342 45.444 45.100 0.004 0.000 0.836 80 G HN 0.155 nan 8.290 nan 0.000 0.530 81 E N 0.547 120.750 120.200 0.006 0.000 2.046 81 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 81 E C 1.329 177.937 176.600 0.013 0.000 0.982 81 E CA 1.435 57.840 56.400 0.009 0.000 0.800 81 E CB 0.073 29.777 29.700 0.007 0.000 0.756 81 E HN 0.359 nan 8.360 nan 0.000 0.449 82 D N -0.028 120.380 120.400 0.012 0.000 2.317 82 D HA -0.057 4.583 4.640 -0.000 0.000 0.211 82 D C 1.848 178.162 176.300 0.023 0.000 0.966 82 D CA 0.290 54.300 54.000 0.016 0.000 0.876 82 D CB 0.348 41.154 40.800 0.010 0.000 0.927 82 D HN 0.080 nan 8.370 nan 0.000 0.519 83 V N 0.400 120.326 119.914 0.019 0.000 2.500 83 V HA -0.117 4.003 4.120 -0.000 0.000 0.243 83 V C 2.354 178.461 176.094 0.022 0.000 1.039 83 V CA 1.046 63.358 62.300 0.020 0.000 1.053 83 V CB -0.042 31.789 31.823 0.012 0.000 0.695 83 V HN 0.034 nan 8.190 nan 0.000 0.463 84 E N 2.031 122.241 120.200 0.017 0.000 2.023 84 E HA -0.287 4.063 4.350 -0.000 0.000 0.196 84 E C 2.129 178.742 176.600 0.022 0.000 1.003 84 E CA 2.243 58.652 56.400 0.015 0.000 0.809 84 E CB -0.476 29.231 29.700 0.011 0.000 0.755 84 E HN 0.678 nan 8.360 nan 0.000 0.449 85 K N 0.139 120.557 120.400 0.030 0.000 2.293 85 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 85 K C 1.995 178.634 176.600 0.065 0.000 1.045 85 K CA 1.792 58.105 56.287 0.044 0.000 0.933 85 K CB -0.373 32.158 32.500 0.052 0.000 0.736 85 K HN 0.269 nan 8.250 nan 0.000 0.463 86 L N 0.369 121.631 121.223 0.065 0.000 2.446 86 L HA 0.086 4.426 4.340 -0.000 0.000 0.219 86 L C 2.417 179.306 176.870 0.031 0.000 1.116 86 L CA 0.274 55.167 54.840 0.088 0.000 0.844 86 L CB -0.052 42.067 42.059 0.100 0.000 0.970 86 L HN 0.184 nan 8.230 nan 0.000 0.457 87 R N 0.378 120.885 120.500 0.012 0.000 2.061 87 R HA -0.171 4.169 4.340 -0.000 0.000 0.230 87 R C 2.165 178.446 176.300 -0.032 0.000 1.140 87 R CA 1.279 57.373 56.100 -0.009 0.000 0.940 87 R CB -0.353 29.943 30.300 -0.006 0.000 0.839 87 R HN 0.145 nan 8.270 nan 0.000 0.429 88 K N 1.155 121.540 120.400 -0.025 0.000 2.015 88 K HA -0.221 4.099 4.320 -0.000 0.000 0.216 88 K C 2.136 178.689 176.600 -0.079 0.000 1.052 88 K CA 2.566 58.830 56.287 -0.039 0.000 0.937 88 K CB -0.313 32.175 32.500 -0.021 0.000 0.719 88 K HN 0.170 nan 8.250 nan 0.000 0.446 89 V N -0.958 118.888 119.914 -0.112 0.000 2.255 89 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 89 V C 2.302 178.235 176.094 -0.269 0.000 1.051 89 V CA 1.973 64.120 62.300 -0.254 0.000 1.018 89 V CB -1.138 30.385 31.823 -0.499 0.000 0.641 89 V HN 0.182 nan 8.190 nan 0.000 0.445 90 V N 1.294 121.083 119.914 -0.208 0.000 2.222 90 V HA -0.352 3.768 4.120 -0.000 0.000 0.252 90 V C 3.094 179.116 176.094 -0.120 0.000 1.060 90 V CA 3.071 65.282 62.300 -0.148 0.000 1.027 90 V CB -1.575 30.204 31.823 -0.072 0.000 0.644 90 V HN 0.708 nan 8.190 nan 0.000 0.448 91 A N -0.340 122.425 122.820 -0.091 0.000 1.902 91 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 91 A C 1.764 179.299 177.584 -0.083 0.000 1.181 91 A CA 2.033 54.024 52.037 -0.076 0.000 0.623 91 A CB -0.823 18.143 19.000 -0.056 0.000 0.818 91 A HN 0.606 nan 8.150 nan 0.000 0.443 92 D N -1.017 119.328 120.400 -0.093 0.000 2.368 92 D HA 0.126 4.766 4.640 -0.000 0.000 0.250 92 D C 1.050 177.289 176.300 -0.101 0.000 1.142 92 D CA 0.582 54.530 54.000 -0.087 0.000 0.925 92 D CB -0.020 40.730 40.800 -0.083 0.000 0.896 92 D HN 0.591 nan 8.370 nan 0.000 0.525 93 I N -1.112 119.391 120.570 -0.112 0.000 3.685 93 I HA 0.107 4.277 4.170 -0.000 0.000 0.258 93 I C 2.169 178.234 176.117 -0.085 0.000 1.135 93 I CA 0.043 61.280 61.300 -0.106 0.000 1.436 93 I CB -0.381 37.532 38.000 -0.145 0.000 1.670 93 I HN -0.080 nan 8.210 nan 0.000 0.424 94 A N 0.852 123.617 122.820 -0.091 0.000 1.892 94 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 94 A C 1.929 179.461 177.584 -0.086 0.000 1.188 94 A CA 2.286 54.267 52.037 -0.093 0.000 0.631 94 A CB -1.094 17.847 19.000 -0.099 0.000 0.822 94 A HN 0.898 nan 8.150 nan 0.000 0.447 95 G N -2.732 106.023 108.800 -0.075 0.000 2.148 95 G HA2 0.077 4.037 3.960 -0.000 0.000 0.203 95 G HA3 0.077 4.037 3.960 -0.000 0.000 0.203 95 G C 0.209 175.074 174.900 -0.059 0.000 0.993 95 G CA 0.424 45.486 45.100 -0.063 0.000 0.661 95 G HN 1.978 nan 8.290 nan 0.000 0.518 96 V N -3.869 116.007 119.914 -0.063 0.000 3.188 96 V HA 0.935 5.055 4.120 -0.000 0.000 0.305 96 V C -2.294 173.770 176.094 -0.050 0.000 1.232 96 V CA -2.122 60.145 62.300 -0.055 0.000 1.043 96 V CB 1.725 33.510 31.823 -0.064 0.000 1.068 96 V HN 0.114 nan 8.190 nan 0.000 0.439 97 P HA 0.328 nan 4.420 nan 0.000 0.270 97 P C -0.443 176.837 177.300 -0.033 0.000 1.216 97 P CA 0.543 63.624 63.100 -0.032 0.000 0.788 97 P CB 0.472 32.157 31.700 -0.024 0.000 0.883 98 A N 1.075 123.879 122.820 -0.026 0.000 2.485 98 A HA 0.375 4.695 4.320 -0.000 0.000 0.285 98 A C -0.005 177.571 177.584 -0.012 0.000 1.045 98 A CA -0.594 51.429 52.037 -0.023 0.000 0.792 98 A CB 0.853 19.834 19.000 -0.031 0.000 1.307 98 A HN 0.402 nan 8.150 nan 0.000 0.406 99 Q N 0.524 120.321 119.800 -0.006 0.000 2.604 99 Q HA 0.686 5.026 4.340 -0.000 0.000 0.223 99 Q C 0.265 176.266 176.000 0.003 0.000 1.169 99 Q CA 0.498 56.301 55.803 -0.001 0.000 1.059 99 Q CB 0.474 29.214 28.738 0.004 0.000 2.962 99 Q HN 1.116 nan 8.270 nan 0.000 0.553 100 I N 0.189 120.763 120.570 0.007 0.000 2.655 100 I HA 0.025 4.195 4.170 -0.000 0.000 0.258 100 I C -2.067 174.053 176.117 0.006 0.000 1.462 100 I CA -0.298 61.008 61.300 0.011 0.000 1.412 100 I CB 0.061 38.069 38.000 0.013 0.000 1.753 100 I HN 0.559 nan 8.210 nan 0.000 0.378 101 N N 7.084 125.786 118.700 0.002 0.000 2.482 101 N HA 0.719 5.459 4.740 -0.000 0.000 0.279 101 N C -0.535 174.960 175.510 -0.025 0.000 1.182 101 N CA -0.485 52.557 53.050 -0.014 0.000 0.969 101 N CB 1.660 40.135 38.487 -0.021 0.000 1.201 101 N HN 0.478 nan 8.380 nan 0.000 0.523 102 I N -2.283 118.259 120.570 -0.046 0.000 2.698 102 I HA 0.429 4.599 4.170 -0.000 0.000 0.276 102 I C 0.029 176.075 176.117 -0.118 0.000 1.166 102 I CA -1.248 60.014 61.300 -0.063 0.000 1.101 102 I CB 0.898 38.880 38.000 -0.030 0.000 1.305 102 I HN 0.415 nan 8.210 nan 0.000 0.526 103 A N 3.388 126.066 122.820 -0.238 0.000 2.513 103 A HA 0.118 4.438 4.320 -0.000 0.000 0.274 103 A C 0.680 178.126 177.584 -0.230 0.000 1.115 103 A CA 0.122 51.967 52.037 -0.320 0.000 0.792 103 A CB -0.248 18.355 19.000 -0.661 0.000 1.053 103 A HN 0.793 nan 8.150 nan 0.000 0.515 104 E N 2.259 122.392 120.200 -0.110 0.000 2.437 104 E HA 0.224 4.574 4.350 -0.000 0.000 0.263 104 E C -0.729 175.860 176.600 -0.019 0.000 1.030 104 E CA -0.186 56.184 56.400 -0.049 0.000 0.934 104 E CB 0.540 30.222 29.700 -0.030 0.000 0.943 104 E HN 0.381 nan 8.360 nan 0.000 0.444 105 V N 6.182 126.104 119.914 0.014 0.000 2.334 105 V HA 0.124 4.244 4.120 -0.000 0.000 0.267 105 V C 0.080 176.188 176.094 0.022 0.000 1.040 105 V CA -0.608 61.716 62.300 0.040 0.000 0.866 105 V CB 0.464 32.316 31.823 0.048 0.000 1.019 105 V HN 0.606 nan 8.190 nan 0.000 0.468 106 R N 5.493 126.006 120.500 0.022 0.000 2.345 106 R HA 0.186 4.526 4.340 -0.000 0.000 0.331 106 R C -0.256 176.051 176.300 0.012 0.000 1.067 106 R CA -0.193 55.915 56.100 0.013 0.000 0.962 106 R CB -0.886 29.421 30.300 0.011 0.000 0.987 106 R HN 0.758 nan 8.270 nan 0.000 0.451 107 K N 3.187 123.592 120.400 0.008 0.000 6.691 107 K HA -0.097 4.223 4.320 -0.000 0.000 0.741 107 K C -2.080 174.525 176.600 0.008 0.000 2.096 107 K CA 0.465 56.756 56.287 0.006 0.000 1.671 107 K CB -0.421 32.081 32.500 0.004 0.000 1.891 107 K HN 0.461 nan 8.250 nan 0.000 0.314 108 P HA -0.129 nan 4.420 nan 0.000 0.225 108 P C 0.478 177.780 177.300 0.003 0.000 1.156 108 P CA 1.165 64.268 63.100 0.005 0.000 0.787 108 P CB 0.332 32.033 31.700 0.003 0.000 0.802 109 E N 0.012 120.214 120.200 0.003 0.000 2.150 109 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 109 E C 1.690 178.296 176.600 0.009 0.000 0.985 109 E CA 0.772 57.174 56.400 0.005 0.000 0.814 109 E CB -0.697 29.005 29.700 0.005 0.000 0.752 109 E HN 0.142 nan 8.360 nan 0.000 0.466 110 L N 0.871 122.100 121.223 0.010 0.000 2.599 110 L HA 0.108 4.448 4.340 -0.000 0.000 0.230 110 L C 0.011 176.888 176.870 0.011 0.000 1.141 110 L CA 0.632 55.481 54.840 0.014 0.000 0.877 110 L CB -1.080 40.985 42.059 0.009 0.000 1.009 110 L HN 0.060 nan 8.230 nan 0.000 0.447 111 D N -0.439 119.962 120.400 0.002 0.000 2.412 111 D HA 0.417 5.057 4.640 -0.000 0.000 0.224 111 D C 1.284 177.566 176.300 -0.030 0.000 1.093 111 D CA 0.168 54.162 54.000 -0.011 0.000 0.850 111 D CB 1.565 42.361 40.800 -0.008 0.000 1.046 111 D HN 0.088 nan 8.370 nan 0.000 0.507 112 A N 4.604 127.397 122.820 -0.046 0.000 1.881 112 A HA -0.308 4.012 4.320 -0.000 0.000 0.219 112 A C 2.024 179.539 177.584 -0.114 0.000 1.215 112 A CA 1.947 53.930 52.037 -0.091 0.000 0.648 112 A CB -0.602 18.311 19.000 -0.145 0.000 0.832 112 A HN 0.585 nan 8.150 nan 0.000 0.455 113 K N -0.175 120.154 120.400 -0.119 0.000 2.020 113 K HA -0.111 4.209 4.320 -0.000 0.000 0.212 113 K C 1.857 178.412 176.600 -0.075 0.000 1.050 113 K CA 1.886 58.105 56.287 -0.113 0.000 0.929 113 K CB -0.768 31.674 32.500 -0.097 0.000 0.714 113 K HN 0.494 nan 8.250 nan 0.000 0.443 114 L N -0.190 121.002 121.223 -0.051 0.000 2.013 114 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 114 L C 2.255 179.107 176.870 -0.031 0.000 1.073 114 L CA 1.484 56.305 54.840 -0.032 0.000 0.753 114 L CB -0.496 41.552 42.059 -0.018 0.000 0.890 114 L HN 0.053 nan 8.230 nan 0.000 0.432 115 V N -0.154 119.740 119.914 -0.032 0.000 2.255 115 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 115 V C 2.721 178.797 176.094 -0.029 0.000 1.051 115 V CA 1.881 64.167 62.300 -0.023 0.000 1.018 115 V CB -1.226 30.588 31.823 -0.015 0.000 0.641 115 V HN 0.515 nan 8.190 nan 0.000 0.445 116 A N 0.228 123.014 122.820 -0.056 0.000 1.849 116 A HA -0.319 4.001 4.320 -0.000 0.000 0.217 116 A C 2.026 179.586 177.584 -0.040 0.000 1.202 116 A CA 2.344 54.343 52.037 -0.062 0.000 0.629 116 A CB -0.999 17.929 19.000 -0.120 0.000 0.834 116 A HN 0.518 nan 8.150 nan 0.000 0.447 117 D N -0.668 119.706 120.400 -0.043 0.000 2.149 117 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 117 D C 2.271 178.562 176.300 -0.015 0.000 1.001 117 D CA 1.608 55.591 54.000 -0.027 0.000 0.849 117 D CB -0.367 40.417 40.800 -0.028 0.000 0.939 117 D HN 0.396 nan 8.370 nan 0.000 0.449 118 S N -0.418 115.273 115.700 -0.015 0.000 2.348 118 S HA -0.108 4.362 4.470 -0.000 0.000 0.221 118 S C 2.032 176.633 174.600 0.001 0.000 1.033 118 S CA 0.729 58.924 58.200 -0.007 0.000 1.010 118 S CB -0.363 62.832 63.200 -0.008 0.000 0.891 118 S HN 0.307 nan 8.310 nan 0.000 0.442 119 I N 0.501 121.073 120.570 0.004 0.000 2.614 119 I HA -0.113 4.057 4.170 -0.000 0.000 0.258 119 I C 2.026 178.159 176.117 0.027 0.000 1.189 119 I CA 1.116 62.428 61.300 0.020 0.000 1.462 119 I CB -0.219 37.799 38.000 0.030 0.000 1.092 119 I HN 0.343 nan 8.210 nan 0.000 0.442 120 T N -0.211 114.351 114.554 0.013 0.000 2.809 120 T HA -0.096 4.254 4.350 -0.000 0.000 0.260 120 T C 1.883 176.593 174.700 0.016 0.000 1.039 120 T CA 1.625 63.733 62.100 0.014 0.000 1.141 120 T CB 0.023 68.894 68.868 0.006 0.000 0.869 120 T HN 0.327 nan 8.240 nan 0.000 0.437 121 S N 1.528 117.233 115.700 0.009 0.000 2.465 121 S HA -0.083 4.387 4.470 -0.000 0.000 0.241 121 S C 2.067 176.675 174.600 0.014 0.000 1.000 121 S CA 0.714 58.918 58.200 0.007 0.000 0.964 121 S CB -0.219 62.981 63.200 0.000 0.000 0.763 121 S HN 0.440 nan 8.310 nan 0.000 0.512 122 Q N 0.633 120.446 119.800 0.021 0.000 2.096 122 Q HA 0.118 4.458 4.340 -0.000 0.000 0.197 122 Q C 2.221 178.248 176.000 0.046 0.000 0.964 122 Q CA 0.802 56.623 55.803 0.029 0.000 0.838 122 Q CB -0.302 28.455 28.738 0.032 0.000 0.906 122 Q HN 0.517 nan 8.270 nan 0.000 0.444 123 L N 0.668 121.923 121.223 0.052 0.000 2.044 123 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 123 L C 2.361 179.256 176.870 0.042 0.000 1.075 123 L CA 0.796 55.675 54.840 0.066 0.000 0.747 123 L CB -0.563 41.531 42.059 0.059 0.000 0.903 123 L HN 0.136 nan 8.230 nan 0.000 0.435 124 E N 0.841 121.054 120.200 0.022 0.000 2.086 124 E HA -0.272 4.078 4.350 -0.000 0.000 0.205 124 E C 2.184 178.795 176.600 0.019 0.000 1.027 124 E CA 1.528 57.934 56.400 0.011 0.000 0.830 124 E CB -0.309 29.396 29.700 0.008 0.000 0.751 124 E HN 0.434 nan 8.360 nan 0.000 0.456 125 R N 0.346 120.860 120.500 0.023 0.000 2.328 125 R HA -0.043 4.297 4.340 -0.000 0.000 0.207 125 R C 0.311 176.634 176.300 0.037 0.000 1.056 125 R CA 0.433 56.548 56.100 0.024 0.000 1.016 125 R CB -0.178 30.133 30.300 0.019 0.000 0.872 125 R HN 0.017 nan 8.270 nan 0.000 0.471 126 R N -0.236 120.296 120.500 0.053 0.000 2.920 126 R HA -0.118 4.222 4.340 -0.000 0.000 0.282 126 R C -1.050 175.292 176.300 0.069 0.000 0.954 126 R CA 0.633 56.778 56.100 0.075 0.000 0.659 126 R CB -1.743 28.600 30.300 0.072 0.000 1.559 126 R HN 0.150 nan 8.270 nan 0.000 0.443 127 V N -0.241 119.720 119.914 0.077 0.000 3.158 127 V HA 0.808 4.928 4.120 -0.000 0.000 0.311 127 V C 0.287 176.429 176.094 0.081 0.000 1.181 127 V CA -1.050 61.287 62.300 0.061 0.000 1.054 127 V CB 1.849 33.695 31.823 0.039 0.000 1.085 127 V HN 0.356 nan 8.190 nan 0.000 0.446 128 M N 2.732 122.353 119.600 0.035 0.000 2.307 128 M HA 0.271 4.751 4.480 -0.000 0.000 0.346 128 M C 0.316 176.614 176.300 -0.004 0.000 1.552 128 M CA -0.486 54.808 55.300 -0.009 0.000 1.116 128 M CB -0.192 32.361 32.600 -0.077 0.000 1.889 128 M HN 0.783 nan 8.290 nan 0.000 0.460 129 F N 3.565 123.542 119.950 0.044 0.000 2.234 129 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 129 F C 1.505 177.328 175.800 0.038 0.000 1.087 129 F CA 0.876 58.905 58.000 0.049 0.000 1.340 129 F CB -0.349 38.696 39.000 0.075 0.000 1.031 129 F HN 0.548 nan 8.300 nan 0.000 0.500 130 R N 1.072 121.036 120.500 -0.893 0.000 2.082 130 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 130 R C 2.415 178.562 176.300 -0.256 0.000 1.136 130 R CA 2.154 57.942 56.100 -0.520 0.000 0.935 130 R CB -0.697 29.293 30.300 -0.516 0.000 0.842 130 R HN 0.281 nan 8.270 nan 0.000 0.430 131 R N 0.023 120.393 120.500 -0.217 0.000 2.103 131 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 131 R C 2.310 178.535 176.300 -0.125 0.000 1.132 131 R CA 1.735 57.743 56.100 -0.153 0.000 0.925 131 R CB -0.796 29.440 30.300 -0.105 0.000 0.842 131 R HN 0.297 nan 8.270 nan 0.000 0.430 132 A N 0.903 123.683 122.820 -0.068 0.000 2.076 132 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 132 A C 2.137 179.697 177.584 -0.040 0.000 1.160 132 A CA 1.304 53.321 52.037 -0.033 0.000 0.653 132 A CB -0.420 18.588 19.000 0.013 0.000 0.801 132 A HN 0.251 nan 8.150 nan 0.000 0.455 133 M N -1.225 118.341 119.600 -0.055 0.000 2.085 133 M HA -0.114 4.366 4.480 -0.000 0.000 0.258 133 M C 2.305 178.467 176.300 -0.230 0.000 1.089 133 M CA 2.024 57.279 55.300 -0.076 0.000 1.123 133 M CB -0.457 32.130 32.600 -0.022 0.000 1.284 133 M HN 0.442 nan 8.290 nan 0.000 0.421 134 K N -0.071 120.045 120.400 -0.473 0.000 2.015 134 K HA -0.260 4.060 4.320 -0.000 0.000 0.220 134 K C 2.051 178.501 176.600 -0.249 0.000 1.055 134 K CA 1.829 57.787 56.287 -0.548 0.000 0.951 134 K CB -0.133 32.023 32.500 -0.574 0.000 0.725 134 K HN 0.111 nan 8.250 nan 0.000 0.449 135 R N -0.064 120.331 120.500 -0.175 0.000 2.189 135 R HA -0.257 4.083 4.340 -0.000 0.000 0.252 135 R C 2.249 178.505 176.300 -0.074 0.000 1.134 135 R CA 1.840 57.880 56.100 -0.100 0.000 0.954 135 R CB -1.341 28.915 30.300 -0.073 0.000 0.890 135 R HN 0.489 nan 8.270 nan 0.000 0.443 136 A N 0.451 123.230 122.820 -0.068 0.000 1.849 136 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 136 A C 2.506 180.073 177.584 -0.028 0.000 1.202 136 A CA 2.381 54.397 52.037 -0.035 0.000 0.629 136 A CB -0.952 18.038 19.000 -0.017 0.000 0.834 136 A HN 0.160 nan 8.150 nan 0.000 0.447 137 V N 0.058 119.946 119.914 -0.043 0.000 2.568 137 V HA -0.332 3.788 4.120 -0.000 0.000 0.253 137 V C 2.576 178.661 176.094 -0.016 0.000 1.072 137 V CA 2.289 64.581 62.300 -0.014 0.000 1.084 137 V CB -1.063 30.746 31.823 -0.022 0.000 0.676 137 V HN 0.629 nan 8.190 nan 0.000 0.469 138 Q N 0.924 120.699 119.800 -0.042 0.000 1.941 138 Q HA -0.184 4.156 4.340 -0.000 0.000 0.201 138 Q C 1.885 177.877 176.000 -0.014 0.000 0.982 138 Q CA 1.861 57.646 55.803 -0.030 0.000 0.839 138 Q CB -0.326 28.384 28.738 -0.046 0.000 0.904 138 Q HN 0.940 nan 8.270 nan 0.000 0.427 139 N N -0.640 118.050 118.700 -0.017 0.000 2.485 139 N HA 0.097 4.836 4.740 -0.000 0.000 0.199 139 N C 0.927 176.436 175.510 -0.002 0.000 1.236 139 N CA 0.407 53.452 53.050 -0.009 0.000 0.852 139 N CB 0.349 38.829 38.487 -0.012 0.000 1.018 139 N HN 0.107 nan 8.380 nan 0.000 0.457 140 A N 0.554 123.377 122.820 0.004 0.000 1.963 140 A HA 0.197 4.517 4.320 -0.000 0.000 0.207 140 A C 2.211 179.807 177.584 0.019 0.000 1.243 140 A CA 0.061 52.107 52.037 0.014 0.000 0.728 140 A CB -0.003 19.012 19.000 0.024 0.000 0.895 140 A HN 0.220 nan 8.150 nan 0.000 0.467 141 M N -0.350 119.264 119.600 0.023 0.000 2.374 141 M HA -0.062 4.418 4.480 -0.000 0.000 0.264 141 M C 2.013 178.322 176.300 0.015 0.000 1.067 141 M CA 1.185 56.500 55.300 0.026 0.000 1.103 141 M CB -0.990 31.629 32.600 0.031 0.000 1.402 141 M HN 0.416 nan 8.290 nan 0.000 0.444 142 R N 1.899 122.404 120.500 0.009 0.000 2.115 142 R HA -0.123 4.216 4.340 -0.000 0.000 0.239 142 R C 0.769 177.071 176.300 0.003 0.000 1.133 142 R CA 1.290 57.392 56.100 0.004 0.000 0.935 142 R CB -0.572 29.728 30.300 -0.000 0.000 0.853 142 R HN 0.359 nan 8.270 nan 0.000 0.433 143 L N -1.579 119.646 121.223 0.003 0.000 2.494 143 L HA 0.552 4.892 4.340 -0.000 0.000 0.251 143 L C 0.600 177.469 176.870 -0.001 0.000 1.119 143 L CA 0.319 55.159 54.840 0.000 0.000 1.026 143 L CB -0.373 41.686 42.059 -0.000 0.000 1.370 143 L HN 0.544 nan 8.230 nan 0.000 0.426 144 G N 1.875 110.673 108.800 -0.003 0.000 2.503 144 G HA2 0.208 4.168 3.960 -0.000 0.000 0.235 144 G HA3 0.208 4.168 3.960 -0.000 0.000 0.235 144 G C 0.062 174.957 174.900 -0.007 0.000 1.179 144 G CA 0.200 45.293 45.100 -0.011 0.000 0.944 144 G HN 2.109 nan 8.290 nan 0.000 0.580 145 A N -1.776 121.031 122.820 -0.022 0.000 2.434 145 A HA 0.241 4.561 4.320 -0.000 0.000 0.685 145 A C 0.731 178.316 177.584 0.001 0.000 0.145 145 A CA 1.855 53.886 52.037 -0.011 0.000 0.062 145 A CB -0.504 18.516 19.000 0.033 0.000 3.970 145 A HN 1.713 nan 8.150 nan 0.000 0.548 146 K N 0.905 121.301 120.400 -0.008 0.000 2.387 146 K HA 0.442 4.762 4.320 -0.000 0.000 0.203 146 K C 0.803 177.584 176.600 0.302 0.000 1.030 146 K CA 1.021 57.365 56.287 0.095 0.000 1.099 146 K CB 0.519 32.999 32.500 -0.034 0.000 0.863 146 K HN 2.054 nan 8.250 nan 0.000 0.529 147 G N 0.638 109.599 108.800 0.269 0.000 2.325 147 G HA2 0.420 4.380 3.960 -0.000 0.000 0.297 147 G HA3 0.420 4.380 3.960 -0.000 0.000 0.297 147 G C -1.878 173.166 174.900 0.239 0.000 1.448 147 G CA -0.640 44.615 45.100 0.258 0.000 0.838 147 G HN 0.046 nan 8.290 nan 0.000 0.579 148 I N -0.708 119.982 120.570 0.201 0.000 2.768 148 I HA 0.676 4.846 4.170 -0.000 0.000 0.298 148 I C -2.279 173.966 176.117 0.213 0.000 1.672 148 I CA -1.128 60.309 61.300 0.229 0.000 0.962 148 I CB 2.288 40.397 38.000 0.181 0.000 1.409 148 I HN 0.949 nan 8.210 nan 0.000 0.549 149 K N 5.663 126.253 120.400 0.317 0.000 2.588 149 K HA 0.651 4.971 4.320 -0.000 0.000 0.250 149 K C -1.448 175.441 176.600 0.482 0.000 0.972 149 K CA -0.755 55.710 56.287 0.297 0.000 0.821 149 K CB 1.993 34.589 32.500 0.160 0.000 1.249 149 K HN 0.515 nan 8.250 nan 0.000 0.442 150 V N -0.853 119.273 119.914 0.354 0.000 2.713 150 V HA 0.681 4.801 4.120 -0.000 0.000 0.307 150 V C -0.631 175.715 176.094 0.419 0.000 1.052 150 V CA -0.298 62.218 62.300 0.360 0.000 0.967 150 V CB 1.505 33.455 31.823 0.212 0.000 1.019 150 V HN 1.055 nan 8.190 nan 0.000 0.459 151 E N 3.073 123.519 120.200 0.409 0.000 2.646 151 E HA 0.444 4.794 4.350 -0.000 0.000 0.336 151 E C -0.984 175.776 176.600 0.267 0.000 1.027 151 E CA -0.631 56.013 56.400 0.405 0.000 0.765 151 E CB 1.829 31.826 29.700 0.495 0.000 1.545 151 E HN 1.117 nan 8.360 nan 0.000 0.382 152 V N 1.342 121.382 119.914 0.209 0.000 2.953 152 V HA 0.870 4.990 4.120 -0.000 0.000 0.304 152 V C 0.037 176.161 176.094 0.050 0.000 1.073 152 V CA 0.110 62.469 62.300 0.099 0.000 1.064 152 V CB 1.313 33.169 31.823 0.055 0.000 1.047 152 V HN 0.626 nan 8.190 nan 0.000 0.478 153 S N -0.008 115.687 115.700 -0.008 0.000 2.588 153 S HA 0.850 5.320 4.470 -0.000 0.000 0.269 153 S C -0.085 174.481 174.600 -0.055 0.000 1.157 153 S CA -0.278 57.903 58.200 -0.031 0.000 0.824 153 S CB 1.018 64.221 63.200 0.006 0.000 1.126 153 S HN 2.798 nan 8.310 nan 0.000 0.464 154 G N 1.063 109.831 108.800 -0.054 0.000 3.399 154 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.685 154 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.685 154 G C -0.050 174.833 174.900 -0.028 0.000 0.952 154 G CA -0.259 44.818 45.100 -0.037 0.000 0.793 154 G HN 1.239 nan 8.290 nan 0.000 0.492 155 R N -0.764 119.731 120.500 -0.009 0.000 3.301 155 R HA -0.210 4.130 4.340 -0.000 0.000 0.249 155 R C 0.700 177.008 176.300 0.013 0.000 0.964 155 R CA 0.847 56.965 56.100 0.030 0.000 0.653 155 R CB -1.195 29.193 30.300 0.147 0.000 1.043 155 R HN 0.624 nan 8.270 nan 0.000 0.454 156 L N 0.448 121.588 121.223 -0.138 0.000 2.513 156 L HA 0.054 4.394 4.340 -0.000 0.000 0.272 156 L C 1.932 178.749 176.870 -0.088 0.000 1.187 156 L CA 1.844 56.471 54.840 -0.356 0.000 0.895 156 L CB 0.484 41.987 42.059 -0.927 0.000 1.147 156 L HN 0.512 nan 8.230 nan 0.000 0.483 157 G N 2.018 110.872 108.800 0.089 0.000 2.322 157 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.264 157 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.264 157 G C 0.774 175.629 174.900 -0.076 0.000 0.992 157 G CA 0.248 45.445 45.100 0.162 0.000 0.624 157 G HN 1.812 nan 8.290 nan 0.000 0.543 158 G N -1.252 107.452 108.800 -0.160 0.000 2.943 158 G HA2 0.517 4.477 3.960 -0.000 0.000 0.250 158 G HA3 0.517 4.477 3.960 -0.000 0.000 0.250 158 G C -0.080 174.688 174.900 -0.219 0.000 0.996 158 G CA 0.845 45.677 45.100 -0.447 0.000 1.248 158 G HN 2.219 nan 8.290 nan 0.000 0.589 159 A N 0.875 123.633 122.820 -0.103 0.000 2.365 159 A HA 0.846 5.166 4.320 -0.000 0.000 0.318 159 A C 0.889 178.450 177.584 -0.038 0.000 1.091 159 A CA -0.344 51.659 52.037 -0.057 0.000 0.763 159 A CB 0.957 19.943 19.000 -0.022 0.000 1.248 159 A HN 0.431 nan 8.150 nan 0.000 0.442 160 E N 0.188 120.370 120.200 -0.031 0.000 2.510 160 E HA -0.104 4.246 4.350 -0.000 0.000 0.202 160 E C -0.124 176.469 176.600 -0.011 0.000 1.072 160 E CA 0.760 57.149 56.400 -0.018 0.000 0.883 160 E CB -0.543 29.148 29.700 -0.016 0.000 0.818 160 E HN 0.594 nan 8.360 nan 0.000 0.548 161 I N -3.152 117.411 120.570 -0.012 0.000 2.478 161 I HA 0.432 4.602 4.170 -0.000 0.000 0.287 161 I C -0.727 175.384 176.117 -0.011 0.000 1.042 161 I CA -1.118 60.177 61.300 -0.009 0.000 1.067 161 I CB 1.993 39.989 38.000 -0.006 0.000 1.233 161 I HN -0.280 nan 8.210 nan 0.000 0.431 162 A N 6.878 129.690 122.820 -0.013 0.000 2.527 162 A HA 0.586 4.906 4.320 -0.000 0.000 0.313 162 A C 0.586 178.155 177.584 -0.026 0.000 1.410 162 A CA -0.520 51.505 52.037 -0.020 0.000 1.060 162 A CB -0.129 18.861 19.000 -0.016 0.000 1.137 162 A HN 0.855 nan 8.150 nan 0.000 0.542 163 R N 0.798 121.280 120.500 -0.030 0.000 2.954 163 R HA 0.442 4.782 4.340 -0.000 0.000 0.276 163 R C 0.163 176.446 176.300 -0.028 0.000 1.218 163 R CA 0.770 56.858 56.100 -0.020 0.000 1.149 163 R CB 0.154 30.460 30.300 0.009 0.000 1.112 163 R HN 0.677 nan 8.270 nan 0.000 0.577 164 T N -2.033 112.517 114.554 -0.008 0.000 3.905 164 T HA 0.194 4.544 4.350 -0.000 0.000 0.227 164 T C -0.843 173.909 174.700 0.086 0.000 1.055 164 T CA -0.694 61.408 62.100 0.003 0.000 1.607 164 T CB 0.277 69.117 68.868 -0.046 0.000 0.781 164 T HN 0.321 nan 8.240 nan 0.000 0.639 165 E N 2.216 122.532 120.200 0.193 0.000 2.265 165 E HA 0.428 4.778 4.350 -0.000 0.000 0.272 165 E C 0.195 177.152 176.600 0.595 0.000 1.067 165 E CA -0.342 56.336 56.400 0.462 0.000 0.900 165 E CB 0.524 30.540 29.700 0.527 0.000 1.017 165 E HN 0.795 nan 8.360 nan 0.000 0.431 166 W N 3.453 124.838 121.300 0.142 0.000 2.474 166 W HA 0.646 5.306 4.660 -0.000 0.000 0.567 166 W C -0.856 175.811 176.519 0.247 0.000 1.678 166 W CA -1.049 56.400 57.345 0.173 0.000 1.707 166 W CB 0.744 30.255 29.460 0.085 0.000 2.723 166 W HN 0.405 nan 8.180 nan 0.000 0.739 167 Y N 1.636 121.655 120.300 -0.469 0.000 2.105 167 Y HA 0.183 4.733 4.550 -0.000 0.000 0.312 167 Y C -0.413 175.255 175.900 -0.387 0.000 1.205 167 Y CA -1.003 56.736 58.100 -0.602 0.000 1.583 167 Y CB 0.336 38.661 38.460 -0.225 0.000 1.301 167 Y HN 0.479 nan 8.280 nan 0.000 0.376 168 R N 3.374 123.650 120.500 -0.373 0.000 2.674 168 R HA 0.684 5.024 4.340 -0.000 0.000 0.266 168 R C -1.078 175.203 176.300 -0.030 0.000 1.016 168 R CA -0.329 55.708 56.100 -0.106 0.000 1.062 168 R CB 2.118 32.365 30.300 -0.089 0.000 1.142 168 R HN 0.830 nan 8.270 nan 0.000 0.517 169 E N 0.451 120.668 120.200 0.028 0.000 2.649 169 E HA 0.349 4.699 4.350 -0.000 0.000 0.308 169 E C -0.475 176.163 176.600 0.063 0.000 1.017 169 E CA 0.116 56.540 56.400 0.040 0.000 0.848 169 E CB 0.521 30.256 29.700 0.058 0.000 1.240 169 E HN 0.733 nan 8.360 nan 0.000 0.421 170 G N 3.862 112.696 108.800 0.057 0.000 3.355 170 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.247 170 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.247 170 G C -0.329 174.622 174.900 0.085 0.000 1.818 170 G CA 0.013 45.162 45.100 0.083 0.000 1.309 170 G HN 0.880 nan 8.290 nan 0.000 0.546 171 R N -0.741 119.823 120.500 0.108 0.000 4.200 171 R HA 0.437 4.777 4.340 -0.000 0.000 0.288 171 R C -2.058 174.224 176.300 -0.030 0.000 1.035 171 R CA -0.049 56.081 56.100 0.051 0.000 1.305 171 R CB 0.699 31.053 30.300 0.090 0.000 1.269 171 R HN 0.924 nan 8.270 nan 0.000 0.508 172 V N 5.736 125.582 119.914 -0.113 0.000 2.380 172 V HA 0.364 4.484 4.120 -0.000 0.000 0.268 172 V C -1.841 174.111 176.094 -0.237 0.000 1.008 172 V CA -1.063 61.121 62.300 -0.194 0.000 0.823 172 V CB 1.291 33.094 31.823 -0.035 0.000 1.053 172 V HN 0.638 nan 8.190 nan 0.000 0.446 173 P HA 0.156 nan 4.420 nan 0.000 0.238 173 P C 0.901 178.124 177.300 -0.129 0.000 1.794 173 P CA -0.295 62.671 63.100 -0.223 0.000 1.088 173 P CB 1.418 32.956 31.700 -0.270 0.000 1.923 174 L N 2.813 124.002 121.223 -0.056 0.000 2.051 174 L HA -0.225 4.115 4.340 -0.000 0.000 0.214 174 L C 1.907 178.770 176.870 -0.012 0.000 1.076 174 L CA 2.220 57.047 54.840 -0.021 0.000 0.758 174 L CB -1.311 40.718 42.059 -0.051 0.000 0.890 174 L HN 0.291 nan 8.230 nan 0.000 0.433 175 H N -1.212 117.817 119.070 -0.067 0.000 2.421 175 H HA -0.006 4.550 4.556 -0.000 0.000 0.298 175 H C 0.411 175.719 175.328 -0.034 0.000 1.087 175 H CA 1.090 57.111 56.048 -0.045 0.000 1.330 175 H CB -0.651 29.083 29.762 -0.047 0.000 1.388 175 H HN 0.279 nan 8.280 nan 0.000 0.526 176 T N 3.191 117.786 114.554 0.069 0.000 2.750 176 T HA -0.021 4.329 4.350 -0.000 0.000 0.286 176 T C 1.435 176.157 174.700 0.038 0.000 0.911 176 T CA -0.252 61.869 62.100 0.036 0.000 1.130 176 T CB 0.385 69.253 68.868 -0.001 0.000 0.873 176 T HN 0.132 nan 8.240 nan 0.000 0.536 177 L N 3.965 125.212 121.223 0.040 0.000 1.970 177 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 177 L C 2.848 179.754 176.870 0.059 0.000 1.071 177 L CA 1.952 56.815 54.840 0.038 0.000 0.751 177 L CB -1.000 41.077 42.059 0.030 0.000 0.889 177 L HN 0.732 nan 8.230 nan 0.000 0.432 178 R N 0.783 121.322 120.500 0.066 0.000 2.249 178 R HA -0.036 4.304 4.340 -0.000 0.000 0.230 178 R C 0.921 177.293 176.300 0.120 0.000 1.121 178 R CA 0.751 56.899 56.100 0.079 0.000 0.997 178 R CB -0.669 29.674 30.300 0.071 0.000 0.867 178 R HN 0.235 nan 8.270 nan 0.000 0.465 179 A N 2.393 125.306 122.820 0.155 0.000 2.540 179 A HA -0.027 4.293 4.320 -0.000 0.000 0.239 179 A C -0.445 177.313 177.584 0.289 0.000 1.061 179 A CA -0.083 52.135 52.037 0.303 0.000 0.758 179 A CB 0.233 19.389 19.000 0.260 0.000 0.991 179 A HN 0.374 nan 8.150 nan 0.000 0.502 180 D N 1.696 122.280 120.400 0.307 0.000 2.343 180 D HA 0.365 5.005 4.640 -0.000 0.000 0.255 180 D C -0.592 175.883 176.300 0.291 0.000 1.187 180 D CA 0.111 54.223 54.000 0.186 0.000 0.875 180 D CB 0.238 41.067 40.800 0.049 0.000 1.136 180 D HN 0.170 nan 8.370 nan 0.000 0.469 181 I N 3.288 123.991 120.570 0.223 0.000 2.545 181 I HA 0.248 4.418 4.170 -0.000 0.000 0.292 181 I C -0.230 175.993 176.117 0.176 0.000 1.040 181 I CA -0.776 60.678 61.300 0.256 0.000 1.068 181 I CB 1.883 40.032 38.000 0.248 0.000 1.251 181 I HN 0.328 nan 8.210 nan 0.000 0.424 182 D N 5.425 125.933 120.400 0.180 0.000 2.344 182 D HA 0.330 4.970 4.640 -0.000 0.000 0.239 182 D C -1.642 174.715 176.300 0.096 0.000 1.064 182 D CA -0.101 53.962 54.000 0.105 0.000 0.829 182 D CB 1.642 42.481 40.800 0.065 0.000 1.129 182 D HN 0.382 nan 8.370 nan 0.000 0.506 183 Y N 2.991 123.224 120.300 -0.113 0.000 2.477 183 Y HA 0.528 5.078 4.550 -0.000 0.000 0.347 183 Y C -1.397 174.367 175.900 -0.227 0.000 0.981 183 Y CA -0.670 57.259 58.100 -0.286 0.000 1.033 183 Y CB 1.589 39.896 38.460 -0.255 0.000 1.245 183 Y HN 0.476 nan 8.280 nan 0.000 0.455 184 N N 1.554 119.548 118.700 -1.178 0.000 3.265 184 N HA 0.523 5.263 4.740 -0.000 0.000 0.235 184 N C -2.065 172.946 175.510 -0.833 0.000 1.343 184 N CA -0.611 51.910 53.050 -0.881 0.000 0.904 184 N CB 1.968 40.212 38.487 -0.405 0.000 1.492 184 N HN 0.635 nan 8.380 nan 0.000 0.504 185 T N 0.286 114.522 114.554 -0.531 0.000 2.907 185 T HA 0.620 4.970 4.350 -0.000 0.000 0.292 185 T C -1.234 173.361 174.700 -0.176 0.000 1.043 185 T CA -0.599 61.301 62.100 -0.333 0.000 1.003 185 T CB 1.608 70.323 68.868 -0.254 0.000 1.084 185 T HN 0.294 nan 8.240 nan 0.000 0.483 186 S N 1.815 117.446 115.700 -0.116 0.000 2.673 186 S HA 0.283 4.753 4.470 -0.000 0.000 0.256 186 S C -0.774 173.807 174.600 -0.033 0.000 1.141 186 S CA -0.703 57.460 58.200 -0.060 0.000 1.109 186 S CB 0.377 63.544 63.200 -0.055 0.000 1.101 186 S HN 0.638 nan 8.310 nan 0.000 0.471 187 E N 2.410 122.601 120.200 -0.015 0.000 2.413 187 E HA 0.435 4.785 4.350 -0.000 0.000 0.263 187 E C -0.042 176.572 176.600 0.023 0.000 1.015 187 E CA 0.035 56.423 56.400 -0.020 0.000 0.916 187 E CB 0.864 30.550 29.700 -0.022 0.000 0.947 187 E HN 0.651 nan 8.360 nan 0.000 0.440 188 A N 3.461 126.267 122.820 -0.023 0.000 2.319 188 A HA 0.352 4.672 4.320 -0.000 0.000 0.310 188 A C -1.393 176.167 177.584 -0.040 0.000 1.152 188 A CA -0.773 51.277 52.037 0.022 0.000 0.783 188 A CB 0.479 19.476 19.000 -0.006 0.000 1.184 188 A HN 0.602 nan 8.150 nan 0.000 0.474 189 H N 2.281 121.300 119.070 -0.086 0.000 2.911 189 H HA 0.348 4.904 4.556 -0.000 0.000 0.273 189 H C 1.131 176.356 175.328 -0.172 0.000 1.157 189 H CA 0.618 56.597 56.048 -0.116 0.000 1.402 189 H CB 0.303 30.014 29.762 -0.084 0.000 1.463 189 H HN 0.725 nan 8.280 nan 0.000 0.475 190 T N -0.572 113.838 114.554 -0.240 0.000 2.715 190 T HA 0.034 4.384 4.350 -0.000 0.000 0.320 190 T C 1.336 175.808 174.700 -0.379 0.000 1.046 190 T CA -0.249 61.584 62.100 -0.446 0.000 0.983 190 T CB 0.383 68.574 68.868 -1.128 0.000 1.183 190 T HN 0.614 nan 8.240 nan 0.000 0.522 191 T N -1.916 112.399 114.554 -0.398 0.000 3.312 191 T HA 0.255 4.605 4.350 -0.000 0.000 0.251 191 T C 0.257 174.982 174.700 0.042 0.000 1.012 191 T CA -0.301 61.748 62.100 -0.085 0.000 0.925 191 T CB -1.067 67.844 68.868 0.071 0.000 1.049 191 T HN 0.887 nan 8.240 nan 0.000 0.583 192 Y N -3.184 117.126 120.300 0.018 0.000 2.937 192 Y HA 0.566 5.116 4.550 -0.000 0.000 0.316 192 Y C 0.410 176.308 175.900 -0.003 0.000 0.925 192 Y CA -0.920 57.185 58.100 0.008 0.000 1.110 192 Y CB -0.005 38.459 38.460 0.007 0.000 1.436 192 Y HN 0.358 nan 8.280 nan 0.000 0.573 193 G N 0.262 108.872 108.800 -0.317 0.000 2.510 193 G HA2 0.522 4.482 3.960 -0.000 0.000 0.277 193 G HA3 0.522 4.482 3.960 -0.000 0.000 0.277 193 G C -1.990 172.752 174.900 -0.263 0.000 1.223 193 G CA -0.174 44.824 45.100 -0.171 0.000 0.887 193 G HN 0.237 nan 8.290 nan 0.000 0.485 194 V N 1.214 120.998 119.914 -0.217 0.000 2.595 194 V HA 0.332 4.452 4.120 -0.000 0.000 0.269 194 V C -0.465 175.521 176.094 -0.180 0.000 0.982 194 V CA -0.291 61.840 62.300 -0.282 0.000 0.873 194 V CB 1.049 32.660 31.823 -0.355 0.000 1.051 194 V HN 0.580 nan 8.190 nan 0.000 0.466 195 I N 3.634 124.116 120.570 -0.147 0.000 2.416 195 I HA 0.457 4.627 4.170 -0.000 0.000 0.288 195 I C 1.160 177.234 176.117 -0.072 0.000 1.051 195 I CA 0.249 61.496 61.300 -0.088 0.000 1.375 195 I CB 1.295 39.255 38.000 -0.066 0.000 1.407 195 I HN 0.640 nan 8.210 nan 0.000 0.516 196 G N 5.800 114.571 108.800 -0.049 0.000 2.356 196 G HA2 0.554 4.514 3.960 -0.000 0.000 0.298 196 G HA3 0.554 4.514 3.960 -0.000 0.000 0.298 196 G C -0.777 174.124 174.900 0.002 0.000 1.145 196 G CA -0.255 44.827 45.100 -0.030 0.000 0.850 196 G HN 0.384 nan 8.290 nan 0.000 0.487 197 V N 2.275 122.185 119.914 -0.006 0.000 2.588 197 V HA 0.516 4.636 4.120 -0.000 0.000 0.304 197 V C -0.276 175.797 176.094 -0.036 0.000 1.042 197 V CA -0.948 61.362 62.300 0.016 0.000 0.877 197 V CB 1.842 33.671 31.823 0.011 0.000 0.996 197 V HN 0.726 nan 8.190 nan 0.000 0.425 198 K N 3.150 123.562 120.400 0.020 0.000 2.426 198 K HA 0.747 5.067 4.320 -0.000 0.000 0.254 198 K C -0.979 175.511 176.600 -0.184 0.000 0.936 198 K CA -0.629 55.540 56.287 -0.196 0.000 0.801 198 K CB 2.692 35.149 32.500 -0.072 0.000 1.139 198 K HN 0.606 nan 8.250 nan 0.000 0.424 199 V N 0.551 120.195 119.914 -0.450 0.000 2.881 199 V HA 0.657 4.777 4.120 -0.000 0.000 0.316 199 V C -1.482 174.445 176.094 -0.277 0.000 1.070 199 V CA -0.572 61.659 62.300 -0.115 0.000 0.976 199 V CB 1.510 33.300 31.823 -0.054 0.000 1.038 199 V HN 0.779 nan 8.190 nan 0.000 0.446 200 W N 4.454 125.846 121.300 0.152 0.000 2.900 200 W HA 0.650 5.310 4.660 -0.000 0.000 0.336 200 W C -1.288 175.320 176.519 0.149 0.000 1.064 200 W CA -0.650 56.802 57.345 0.178 0.000 1.237 200 W CB 2.194 31.760 29.460 0.177 0.000 1.391 200 W HN 0.562 nan 8.180 nan 0.000 0.468 201 I N 3.892 124.650 120.570 0.313 0.000 2.439 201 I HA 0.245 4.415 4.170 -0.000 0.000 0.285 201 I C -0.727 175.565 176.117 0.292 0.000 1.021 201 I CA -0.809 60.636 61.300 0.243 0.000 1.091 201 I CB 1.472 39.552 38.000 0.134 0.000 1.242 201 I HN 0.095 nan 8.210 nan 0.000 0.439 202 F N 7.366 127.392 119.950 0.126 0.000 2.408 202 F HA 0.485 5.012 4.527 -0.000 0.000 0.344 202 F C 0.487 176.331 175.800 0.073 0.000 1.112 202 F CA -0.318 57.744 58.000 0.103 0.000 1.096 202 F CB 1.148 40.208 39.000 0.099 0.000 1.129 202 F HN 0.413 nan 8.300 nan 0.000 0.486 203 K N 3.309 123.375 120.400 -0.556 0.000 2.313 203 K HA 0.487 4.807 4.320 -0.000 0.000 0.215 203 K C 0.556 176.747 176.600 -0.682 0.000 1.109 203 K CA 0.182 56.192 56.287 -0.462 0.000 0.895 203 K CB 0.264 32.662 32.500 -0.169 0.000 1.234 203 K HN 0.710 nan 8.250 nan 0.000 0.463 204 G N 0.114 108.557 108.800 -0.595 0.000 2.866 204 G HA2 0.218 4.177 3.960 -0.000 0.000 0.289 204 G HA3 0.218 4.177 3.960 -0.000 0.000 0.289 204 G C -0.234 174.624 174.900 -0.070 0.000 1.396 204 G CA -0.443 44.455 45.100 -0.336 0.000 0.848 204 G HN -0.067 nan 8.290 nan 0.000 0.515 205 E N -0.643 119.573 120.200 0.027 0.000 2.011 205 E HA 0.087 4.437 4.350 -0.000 0.000 0.191 205 E C 0.894 177.556 176.600 0.104 0.000 0.979 205 E CA 0.273 56.745 56.400 0.121 0.000 0.822 205 E CB 0.157 29.906 29.700 0.082 0.000 0.782 205 E HN 0.354 nan 8.360 nan 0.000 0.459 206 I N 0.000 120.607 120.570 0.062 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.333 61.300 0.055 0.000 1.566 206 I CB 0.000 38.025 38.000 0.042 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494