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 1wov_1_A DATA FIRST_RESID 2 DATA SEQUENCE TNLAQKLRYG TQQSHTLAEN TAYMKCFLKG IVEREPFRQL LANLYYLYSA DATA SEQUENCE LEAALRQHRD NEIISAIYFP ELNRTDKLAE DLTYYYGPNW QQIIQPTPCA DATA SEQUENCE KIYVDRLKTI AASEPELLIA HCYTRYLGDL SGGQSLKNII RSALQLPEGE DATA SEQUENCE GTAMYEFDSL PTPGDRRQFK EIYRDVLNSL PLDEATINRI VEEANYAFSL DATA SEQUENCE NREVMHDLED LIKAAIGEHT FDLLTRQDRP GSTEXXXXXG HPITLMVGE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.703 174.700 0.005 0.000 1.109 2 T CA 0.000 62.101 62.100 0.002 0.000 1.349 2 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 3 N N 0.471 119.175 118.700 0.007 0.000 2.321 3 N HA 0.157 4.874 4.740 -0.038 0.000 0.242 3 N C 1.254 176.769 175.510 0.009 0.000 1.141 3 N CA -0.200 52.860 53.050 0.015 0.000 0.864 3 N CB 0.724 39.224 38.487 0.022 0.000 1.100 3 N HN 0.466 nan 8.380 nan 0.000 0.510 4 L N 1.660 122.880 121.223 -0.005 0.000 2.042 4 L HA -0.095 4.222 4.340 -0.038 0.000 0.210 4 L C 2.208 179.047 176.870 -0.050 0.000 1.076 4 L CA 1.658 56.483 54.840 -0.026 0.000 0.749 4 L CB -0.559 41.485 42.059 -0.025 0.000 0.893 4 L HN 0.167 nan 8.230 nan 0.000 0.432 5 A N -1.216 121.588 122.820 -0.026 0.000 1.902 5 A HA -0.232 4.065 4.320 -0.038 0.000 0.217 5 A C 2.133 179.698 177.584 -0.032 0.000 1.181 5 A CA 1.766 53.789 52.037 -0.023 0.000 0.623 5 A CB -0.519 18.498 19.000 0.029 0.000 0.818 5 A HN 0.577 nan 8.150 nan 0.000 0.443 6 Q N -0.033 119.780 119.800 0.021 0.000 2.123 6 Q HA -0.010 4.307 4.340 -0.038 0.000 0.199 6 Q C 1.981 178.052 176.000 0.119 0.000 0.966 6 Q CA 1.173 57.031 55.803 0.092 0.000 0.845 6 Q CB -0.149 28.701 28.738 0.188 0.000 0.907 6 Q HN 0.439 nan 8.270 nan 0.000 0.439 7 K N 0.400 120.834 120.400 0.057 0.000 2.103 7 K HA -0.096 4.201 4.320 -0.038 0.000 0.207 7 K C 2.012 178.600 176.600 -0.021 0.000 1.048 7 K CA 0.989 57.301 56.287 0.041 0.000 0.930 7 K CB -0.366 32.138 32.500 0.007 0.000 0.716 7 K HN 0.268 nan 8.250 nan 0.000 0.444 8 L N 0.150 121.289 121.223 -0.139 0.000 2.027 8 L HA -0.150 4.167 4.340 -0.038 0.000 0.206 8 L C 2.793 179.562 176.870 -0.168 0.000 1.074 8 L CA 1.244 55.901 54.840 -0.305 0.000 0.745 8 L CB -0.348 41.213 42.059 -0.830 0.000 0.898 8 L HN 0.140 nan 8.230 nan 0.000 0.433 9 R N -0.766 119.638 120.500 -0.161 0.000 2.081 9 R HA -0.206 4.111 4.340 -0.038 0.000 0.235 9 R C 2.197 178.310 176.300 -0.313 0.000 1.131 9 R CA 1.808 57.790 56.100 -0.197 0.000 0.960 9 R CB -0.332 29.719 30.300 -0.415 0.000 0.856 9 R HN 0.231 nan 8.270 nan 0.000 0.436 10 Y N -0.836 119.476 120.300 0.019 0.000 2.420 10 Y HA 0.251 4.799 4.550 -0.004 0.000 0.292 10 Y C 2.318 178.219 175.900 0.001 0.000 1.119 10 Y CA 0.970 59.073 58.100 0.006 0.000 1.229 10 Y CB -0.370 38.089 38.460 -0.002 0.000 1.026 10 Y HN 0.259 nan 8.280 nan 0.000 0.554 11 G N -1.026 107.836 108.800 0.104 0.000 2.572 11 G HA2 -0.127 3.810 3.960 -0.038 0.000 0.216 11 G HA3 -0.127 3.810 3.960 -0.038 0.000 0.216 11 G C 1.347 176.273 174.900 0.043 0.000 1.133 11 G CA 1.329 46.469 45.100 0.066 0.000 0.791 11 G HN 0.429 nan 8.290 nan 0.000 0.538 12 T N -2.997 111.581 114.554 0.040 0.000 3.044 12 T HA 0.208 4.535 4.350 -0.038 0.000 0.260 12 T C 1.729 176.358 174.700 -0.119 0.000 1.019 12 T CA 0.289 62.383 62.100 -0.010 0.000 0.921 12 T CB 0.432 69.405 68.868 0.175 0.000 1.053 12 T HN 0.258 nan 8.240 nan 0.000 0.533 13 Q N 1.257 121.031 119.800 -0.042 0.000 2.077 13 Q HA -0.252 4.065 4.340 -0.038 0.000 0.206 13 Q C 2.395 178.361 176.000 -0.058 0.000 0.989 13 Q CA 1.886 57.663 55.803 -0.043 0.000 0.853 13 Q CB -0.180 28.570 28.738 0.021 0.000 0.907 13 Q HN 0.757 nan 8.270 nan 0.000 0.418 14 Q N -0.705 119.062 119.800 -0.055 0.000 2.119 14 Q HA -0.127 4.190 4.340 -0.038 0.000 0.201 14 Q C 2.000 177.931 176.000 -0.115 0.000 0.972 14 Q CA 1.524 57.295 55.803 -0.053 0.000 0.847 14 Q CB 0.028 28.749 28.738 -0.028 0.000 0.903 14 Q HN 0.281 nan 8.270 nan 0.000 0.433 15 S N 0.065 115.637 115.700 -0.213 0.000 2.382 15 S HA -0.177 4.270 4.470 -0.038 0.000 0.228 15 S C 1.662 175.919 174.600 -0.570 0.000 1.027 15 S CA 1.035 59.015 58.200 -0.366 0.000 0.991 15 S CB -0.455 62.472 63.200 -0.455 0.000 0.823 15 S HN 0.523 nan 8.310 nan 0.000 0.469 16 H N 1.317 119.941 119.070 -0.743 0.000 2.321 16 H HA -0.075 4.458 4.556 -0.038 0.000 0.300 16 H C 2.071 177.294 175.328 -0.175 0.000 1.087 16 H CA 1.954 57.714 56.048 -0.480 0.000 1.319 16 H CB -0.442 29.165 29.762 -0.259 0.000 1.379 16 H HN 0.311 nan 8.280 nan 0.000 0.501 17 T N 1.880 116.437 114.554 0.005 0.000 2.684 17 T HA -0.135 4.191 4.350 -0.038 0.000 0.267 17 T C 2.478 177.154 174.700 -0.040 0.000 1.036 17 T CA 1.334 63.442 62.100 0.014 0.000 1.148 17 T CB -0.421 68.457 68.868 0.016 0.000 0.863 17 T HN 0.230 nan 8.240 nan 0.000 0.436 18 L N 0.702 121.888 121.223 -0.062 0.000 2.081 18 L HA -0.183 4.134 4.340 -0.038 0.000 0.212 18 L C 3.010 179.860 176.870 -0.034 0.000 1.080 18 L CA 1.347 56.161 54.840 -0.043 0.000 0.754 18 L CB -0.680 41.356 42.059 -0.038 0.000 0.893 18 L HN 0.270 nan 8.230 nan 0.000 0.433 19 A N -0.259 122.527 122.820 -0.057 0.000 1.898 19 A HA -0.202 4.095 4.320 -0.038 0.000 0.216 19 A C 2.148 179.711 177.584 -0.036 0.000 1.181 19 A CA 1.477 53.505 52.037 -0.014 0.000 0.620 19 A CB -0.414 18.604 19.000 0.030 0.000 0.819 19 A HN 0.446 nan 8.150 nan 0.000 0.442 20 E N -0.024 120.121 120.200 -0.092 0.000 2.160 20 E HA -0.154 4.173 4.350 -0.038 0.000 0.195 20 E C 0.719 177.311 176.600 -0.013 0.000 0.991 20 E CA 1.003 57.372 56.400 -0.050 0.000 0.810 20 E CB -0.143 29.537 29.700 -0.032 0.000 0.742 20 E HN 0.496 nan 8.360 nan 0.000 0.466 21 N N 1.134 119.826 118.700 -0.014 0.000 2.268 21 N HA -0.019 4.698 4.740 -0.038 0.000 0.204 21 N C -0.063 175.443 175.510 -0.006 0.000 1.124 21 N CA 0.270 53.313 53.050 -0.012 0.000 0.838 21 N CB 0.368 38.845 38.487 -0.017 0.000 0.994 21 N HN 0.175 nan 8.380 nan 0.000 0.489 22 T N -2.420 112.145 114.554 0.019 0.000 2.855 22 T HA 0.220 4.547 4.350 -0.038 0.000 0.322 22 T C 1.636 176.361 174.700 0.042 0.000 1.088 22 T CA -0.076 62.046 62.100 0.037 0.000 1.104 22 T CB 1.299 70.220 68.868 0.088 0.000 0.996 22 T HN 0.085 nan 8.240 nan 0.000 0.549 23 A N 1.388 124.229 122.820 0.036 0.000 1.908 23 A HA -0.070 4.227 4.320 -0.038 0.000 0.218 23 A C 2.058 179.695 177.584 0.088 0.000 1.181 23 A CA 1.710 53.741 52.037 -0.009 0.000 0.627 23 A CB -1.515 17.516 19.000 0.051 0.000 0.818 23 A HN 1.011 nan 8.150 nan 0.000 0.445 24 Y N -0.532 119.831 120.300 0.104 0.000 2.128 24 Y HA -0.241 4.285 4.550 -0.039 0.000 0.284 24 Y C 2.416 178.429 175.900 0.188 0.000 1.154 24 Y CA 2.251 60.450 58.100 0.164 0.000 1.149 24 Y CB -0.092 38.480 38.460 0.188 0.000 0.976 24 Y HN 0.213 nan 8.280 nan 0.000 0.505 25 M N 0.001 119.825 119.600 0.374 0.000 2.288 25 M HA -0.124 4.333 4.480 -0.038 0.000 0.266 25 M C 1.895 178.262 176.300 0.112 0.000 1.072 25 M CA 1.420 56.883 55.300 0.270 0.000 1.132 25 M CB -0.724 31.968 32.600 0.153 0.000 1.386 25 M HN 0.229 nan 8.290 nan 0.000 0.432 26 K N -0.434 119.994 120.400 0.047 0.000 2.032 26 K HA -0.160 4.137 4.320 -0.038 0.000 0.209 26 K C 2.148 178.734 176.600 -0.023 0.000 1.048 26 K CA 1.671 57.947 56.287 -0.018 0.000 0.927 26 K CB -0.266 32.188 32.500 -0.076 0.000 0.712 26 K HN 0.320 nan 8.250 nan 0.000 0.441 27 C N 0.180 119.454 119.300 -0.044 0.000 2.446 27 C HA -0.084 4.353 4.460 -0.038 0.000 0.277 27 C C 2.401 177.401 174.990 0.017 0.000 1.275 27 C CA 0.006 58.988 59.018 -0.061 0.000 1.727 27 C CB -0.888 26.789 27.740 -0.106 0.000 2.010 27 C HN 0.399 nan 8.230 nan 0.000 0.486 28 F N 1.356 121.216 119.950 -0.150 0.000 2.069 28 F HA -0.112 4.393 4.527 -0.037 0.000 0.298 28 F C 2.146 177.899 175.800 -0.078 0.000 1.113 28 F CA 1.490 59.416 58.000 -0.123 0.000 1.214 28 F CB -0.816 38.154 39.000 -0.050 0.000 0.978 28 F HN 0.038 nan 8.300 nan 0.000 0.474 29 L N 0.048 121.355 121.223 0.140 0.000 2.362 29 L HA -0.160 4.157 4.340 -0.038 0.000 0.219 29 L C 1.912 178.797 176.870 0.025 0.000 1.134 29 L CA 1.497 56.347 54.840 0.017 0.000 0.807 29 L CB -1.056 40.979 42.059 -0.041 0.000 0.927 29 L HN 0.242 nan 8.230 nan 0.000 0.447 30 K N -0.953 119.464 120.400 0.027 0.000 2.404 30 K HA 0.166 4.463 4.320 -0.038 0.000 0.194 30 K C 1.163 177.766 176.600 0.005 0.000 1.023 30 K CA 0.559 56.847 56.287 0.001 0.000 1.094 30 K CB 0.412 32.899 32.500 -0.021 0.000 0.841 30 K HN 0.367 nan 8.250 nan 0.000 0.523 31 G N 1.169 109.987 108.800 0.030 0.000 2.184 31 G HA2 -0.154 3.783 3.960 -0.038 0.000 0.206 31 G HA3 -0.154 3.783 3.960 -0.038 0.000 0.206 31 G C -0.101 174.781 174.900 -0.030 0.000 0.995 31 G CA -0.634 44.472 45.100 0.010 0.000 0.651 31 G HN 0.101 nan 8.290 nan 0.000 0.511 32 I N 2.326 122.868 120.570 -0.046 0.000 2.269 32 I HA 0.445 4.592 4.170 -0.038 0.000 0.293 32 I C 0.317 176.305 176.117 -0.214 0.000 1.106 32 I CA -0.794 60.445 61.300 -0.100 0.000 1.248 32 I CB 0.542 38.492 38.000 -0.084 0.000 1.444 32 I HN -0.068 nan 8.210 nan 0.000 0.497 33 V N 6.375 126.138 119.914 -0.252 0.000 2.540 33 V HA 0.484 4.581 4.120 -0.038 0.000 0.302 33 V C -0.039 175.913 176.094 -0.237 0.000 1.035 33 V CA -0.723 61.343 62.300 -0.390 0.000 0.873 33 V CB 2.537 34.034 31.823 -0.543 0.000 0.992 33 V HN 0.483 nan 8.190 nan 0.000 0.428 34 E N 2.970 123.056 120.200 -0.190 0.000 2.234 34 E HA 0.424 4.751 4.350 -0.038 0.000 0.266 34 E C 0.446 177.021 176.600 -0.042 0.000 0.877 34 E CA -0.708 55.637 56.400 -0.092 0.000 0.758 34 E CB 2.765 32.426 29.700 -0.065 0.000 1.170 34 E HN 0.522 nan 8.360 nan 0.000 0.415 35 R N 1.498 121.986 120.500 -0.020 0.000 2.091 35 R HA -0.218 4.099 4.340 -0.038 0.000 0.238 35 R C 1.676 177.958 176.300 -0.031 0.000 1.136 35 R CA 1.886 57.988 56.100 0.003 0.000 0.959 35 R CB 0.220 30.538 30.300 0.030 0.000 0.856 35 R HN 0.393 nan 8.270 nan 0.000 0.437 36 E N 0.185 120.370 120.200 -0.025 0.000 2.017 36 E HA -0.098 4.229 4.350 -0.038 0.000 0.193 36 E C -0.978 175.628 176.600 0.009 0.000 0.997 36 E CA 1.616 57.999 56.400 -0.029 0.000 0.804 36 E CB -0.609 29.086 29.700 -0.008 0.000 0.757 36 E HN 0.278 nan 8.360 nan 0.000 0.448 37 P HA -0.076 nan 4.420 nan 0.000 0.229 37 P C 1.198 178.600 177.300 0.171 0.000 1.160 37 P CA 0.769 63.950 63.100 0.136 0.000 0.777 37 P CB -0.132 31.688 31.700 0.200 0.000 0.814 38 F N 2.958 122.883 119.950 -0.041 0.000 2.163 38 F HA -0.078 4.425 4.527 -0.039 0.000 0.297 38 F C 2.401 178.114 175.800 -0.146 0.000 1.094 38 F CA 1.220 59.166 58.000 -0.090 0.000 1.290 38 F CB -0.329 38.530 39.000 -0.236 0.000 1.017 38 F HN -0.215 nan 8.300 nan 0.000 0.483 39 R N 0.036 120.330 120.500 -0.342 0.000 2.193 39 R HA -0.031 4.286 4.340 -0.038 0.000 0.213 39 R C 1.792 178.015 176.300 -0.129 0.000 1.055 39 R CA 1.100 56.911 56.100 -0.482 0.000 0.995 39 R CB -0.852 29.114 30.300 -0.556 0.000 0.893 39 R HN 0.376 nan 8.270 nan 0.000 0.459 40 Q N 0.826 120.609 119.800 -0.027 0.000 2.119 40 Q HA -0.111 4.206 4.340 -0.038 0.000 0.201 40 Q C 2.070 178.085 176.000 0.026 0.000 0.972 40 Q CA 1.171 57.029 55.803 0.092 0.000 0.847 40 Q CB -0.106 28.695 28.738 0.106 0.000 0.903 40 Q HN 0.253 nan 8.270 nan 0.000 0.433 41 L N 0.982 122.169 121.223 -0.060 0.000 1.971 41 L HA -0.223 4.094 4.340 -0.038 0.000 0.215 41 L C 2.022 178.822 176.870 -0.116 0.000 1.072 41 L CA 1.775 56.556 54.840 -0.097 0.000 0.758 41 L CB -0.702 41.301 42.059 -0.094 0.000 0.889 41 L HN 0.198 nan 8.230 nan 0.000 0.433 42 L N -0.718 120.340 121.223 -0.274 0.000 2.042 42 L HA -0.234 4.083 4.340 -0.038 0.000 0.210 42 L C 2.678 179.524 176.870 -0.040 0.000 1.076 42 L CA 1.280 55.997 54.840 -0.205 0.000 0.749 42 L CB -1.062 40.807 42.059 -0.317 0.000 0.893 42 L HN 0.449 nan 8.230 nan 0.000 0.432 43 A N 0.379 123.218 122.820 0.031 0.000 1.883 43 A HA -0.240 4.057 4.320 -0.038 0.000 0.217 43 A C 2.044 179.736 177.584 0.181 0.000 1.186 43 A CA 2.026 54.121 52.037 0.096 0.000 0.624 43 A CB -0.624 18.466 19.000 0.149 0.000 0.822 43 A HN 0.443 nan 8.150 nan 0.000 0.444 44 N N 0.281 119.082 118.700 0.169 0.000 2.094 44 N HA -0.144 4.573 4.740 -0.038 0.000 0.191 44 N C 1.596 177.167 175.510 0.101 0.000 1.023 44 N CA 1.558 54.714 53.050 0.177 0.000 0.857 44 N CB -0.567 37.963 38.487 0.071 0.000 1.013 44 N HN 0.542 nan 8.380 nan 0.000 0.426 45 L N -0.505 120.748 121.223 0.050 0.000 2.201 45 L HA -0.156 4.161 4.340 -0.038 0.000 0.212 45 L C 2.249 179.200 176.870 0.134 0.000 1.105 45 L CA 0.786 55.662 54.840 0.059 0.000 0.775 45 L CB -0.475 41.647 42.059 0.104 0.000 0.913 45 L HN 0.175 nan 8.230 nan 0.000 0.440 46 Y N 0.000 120.280 120.300 -0.034 0.000 2.181 46 Y HA -0.312 4.215 4.550 -0.038 0.000 0.288 46 Y C 2.391 178.236 175.900 -0.092 0.000 1.146 46 Y CA 1.523 59.562 58.100 -0.102 0.000 1.164 46 Y CB -0.538 37.783 38.460 -0.231 0.000 0.982 46 Y HN 0.036 nan 8.280 nan 0.000 0.515 47 Y N -0.316 119.959 120.300 -0.041 0.000 2.181 47 Y HA -0.273 4.253 4.550 -0.039 0.000 0.288 47 Y C 2.641 178.420 175.900 -0.202 0.000 1.146 47 Y CA 1.522 59.545 58.100 -0.129 0.000 1.164 47 Y CB -0.443 38.017 38.460 -0.001 0.000 0.982 47 Y HN 0.233 nan 8.280 nan 0.000 0.515 48 L N -1.093 120.073 121.223 -0.095 0.000 1.994 48 L HA -0.281 4.036 4.340 -0.038 0.000 0.208 48 L C 1.919 178.603 176.870 -0.310 0.000 1.071 48 L CA 1.731 56.370 54.840 -0.336 0.000 0.745 48 L CB -0.418 41.250 42.059 -0.652 0.000 0.892 48 L HN 0.216 nan 8.230 nan 0.000 0.431 49 Y N -0.438 119.724 120.300 -0.231 0.000 2.314 49 Y HA -0.142 4.385 4.550 -0.038 0.000 0.293 49 Y C 2.893 178.699 175.900 -0.157 0.000 1.129 49 Y CA 1.330 59.328 58.100 -0.169 0.000 1.201 49 Y CB -0.423 37.960 38.460 -0.129 0.000 0.999 49 Y HN 0.185 nan 8.280 nan 0.000 0.541 50 S N -0.251 115.354 115.700 -0.159 0.000 2.383 50 S HA -0.255 4.192 4.470 -0.038 0.000 0.229 50 S C 2.283 176.831 174.600 -0.086 0.000 1.030 50 S CA 1.177 59.252 58.200 -0.208 0.000 1.002 50 S CB -0.510 62.406 63.200 -0.474 0.000 0.829 50 S HN 0.536 nan 8.310 nan 0.000 0.467 51 A N 0.936 123.709 122.820 -0.079 0.000 1.874 51 A HA 0.078 4.375 4.320 -0.038 0.000 0.214 51 A C 2.064 179.634 177.584 -0.024 0.000 1.189 51 A CA 1.043 53.056 52.037 -0.041 0.000 0.615 51 A CB -0.691 18.285 19.000 -0.040 0.000 0.830 51 A HN 0.417 nan 8.150 nan 0.000 0.443 52 L N 0.354 121.557 121.223 -0.034 0.000 1.970 52 L HA -0.180 4.137 4.340 -0.038 0.000 0.212 52 L C 2.129 179.055 176.870 0.093 0.000 1.071 52 L CA 2.646 57.496 54.840 0.016 0.000 0.751 52 L CB -0.894 41.150 42.059 -0.025 0.000 0.889 52 L HN 0.530 nan 8.230 nan 0.000 0.432 53 E N -0.568 119.715 120.200 0.138 0.000 2.077 53 E HA -0.197 4.130 4.350 -0.038 0.000 0.193 53 E C 2.163 178.777 176.600 0.024 0.000 0.989 53 E CA 1.138 57.632 56.400 0.158 0.000 0.800 53 E CB -0.339 29.488 29.700 0.212 0.000 0.746 53 E HN 0.666 nan 8.360 nan 0.000 0.452 54 A N 1.153 123.972 122.820 -0.001 0.000 1.972 54 A HA -0.126 4.171 4.320 -0.038 0.000 0.219 54 A C 2.303 179.835 177.584 -0.087 0.000 1.169 54 A CA 1.675 53.684 52.037 -0.046 0.000 0.635 54 A CB -0.484 18.497 19.000 -0.032 0.000 0.810 54 A HN 0.303 nan 8.150 nan 0.000 0.446 55 A N -0.403 122.391 122.820 -0.043 0.000 1.930 55 A HA 0.130 4.427 4.320 -0.038 0.000 0.215 55 A C 2.113 179.676 177.584 -0.034 0.000 1.176 55 A CA 1.137 53.163 52.037 -0.018 0.000 0.632 55 A CB -0.488 18.558 19.000 0.076 0.000 0.819 55 A HN 0.443 nan 8.150 nan 0.000 0.445 56 L N -0.867 120.327 121.223 -0.048 0.000 2.017 56 L HA -0.202 4.115 4.340 -0.038 0.000 0.208 56 L C 2.858 179.505 176.870 -0.371 0.000 1.073 56 L CA 1.559 56.317 54.840 -0.137 0.000 0.745 56 L CB -0.517 41.480 42.059 -0.103 0.000 0.894 56 L HN 0.332 nan 8.230 nan 0.000 0.432 57 R N -0.417 119.811 120.500 -0.453 0.000 2.073 57 R HA -0.224 4.093 4.340 -0.038 0.000 0.234 57 R C 2.360 178.495 176.300 -0.276 0.000 1.134 57 R CA 1.573 57.427 56.100 -0.411 0.000 0.952 57 R CB -0.337 29.797 30.300 -0.277 0.000 0.850 57 R HN 0.230 nan 8.270 nan 0.000 0.433 58 Q N 0.078 119.696 119.800 -0.305 0.000 2.135 58 Q HA -0.167 4.150 4.340 -0.038 0.000 0.204 58 Q C 0.781 176.500 176.000 -0.468 0.000 0.981 58 Q CA 1.652 57.213 55.803 -0.404 0.000 0.856 58 Q CB -0.012 28.389 28.738 -0.562 0.000 0.902 58 Q HN 0.434 nan 8.270 nan 0.000 0.425 59 H N -0.957 118.072 119.070 -0.068 0.000 2.507 59 H HA 0.298 4.831 4.556 -0.038 0.000 0.294 59 H C 0.710 176.015 175.328 -0.039 0.000 1.064 59 H CA -0.002 56.021 56.048 -0.041 0.000 1.138 59 H CB 0.340 30.089 29.762 -0.023 0.000 1.515 59 H HN 0.265 nan 8.280 nan 0.000 0.547 60 R N 0.844 121.331 120.500 -0.022 0.000 2.316 60 R HA -0.069 4.248 4.340 -0.038 0.000 0.202 60 R C 1.249 177.561 176.300 0.019 0.000 1.029 60 R CA 0.862 56.961 56.100 -0.002 0.000 1.018 60 R CB 0.177 30.458 30.300 -0.031 0.000 0.888 60 R HN 0.378 nan 8.270 nan 0.000 0.471 61 D N -0.003 120.413 120.400 0.025 0.000 2.378 61 D HA -0.142 4.475 4.640 -0.038 0.000 0.222 61 D C 0.154 176.479 176.300 0.041 0.000 0.980 61 D CA 0.462 54.481 54.000 0.031 0.000 0.907 61 D CB -0.272 40.547 40.800 0.031 0.000 0.899 61 D HN -0.014 nan 8.370 nan 0.000 0.527 62 N N 1.544 120.278 118.700 0.056 0.000 2.422 62 N HA -0.031 4.686 4.740 -0.038 0.000 0.266 62 N C 1.071 176.604 175.510 0.039 0.000 1.007 62 N CA -0.143 52.936 53.050 0.048 0.000 0.941 62 N CB 1.420 39.942 38.487 0.058 0.000 1.115 62 N HN 0.270 nan 8.380 nan 0.000 0.492 63 E N 4.560 124.777 120.200 0.028 0.000 2.204 63 E HA -0.140 4.187 4.350 -0.038 0.000 0.194 63 E C 1.151 177.766 176.600 0.025 0.000 0.989 63 E CA 0.684 57.097 56.400 0.022 0.000 0.824 63 E CB 0.080 29.788 29.700 0.013 0.000 0.756 63 E HN 0.522 nan 8.360 nan 0.000 0.477 64 I N 1.368 121.956 120.570 0.031 0.000 2.202 64 I HA -0.210 3.937 4.170 -0.038 0.000 0.242 64 I C 2.487 178.639 176.117 0.059 0.000 1.091 64 I CA 0.888 62.210 61.300 0.037 0.000 1.368 64 I CB -0.740 37.282 38.000 0.037 0.000 1.058 64 I HN 0.211 nan 8.210 nan 0.000 0.410 65 I N 0.487 121.100 120.570 0.072 0.000 2.252 65 I HA -0.226 3.921 4.170 -0.038 0.000 0.245 65 I C 2.830 179.011 176.117 0.107 0.000 1.102 65 I CA 1.248 62.610 61.300 0.103 0.000 1.385 65 I CB -1.365 36.698 38.000 0.104 0.000 1.064 65 I HN 0.194 nan 8.210 nan 0.000 0.414 66 S N 0.672 116.415 115.700 0.071 0.000 2.383 66 S HA -0.139 4.308 4.470 -0.038 0.000 0.229 66 S C 2.186 176.804 174.600 0.030 0.000 1.030 66 S CA 1.460 59.697 58.200 0.062 0.000 1.002 66 S CB -0.086 63.134 63.200 0.033 0.000 0.829 66 S HN 0.488 nan 8.310 nan 0.000 0.467 67 A N 0.432 123.260 122.820 0.013 0.000 1.929 67 A HA 0.097 4.394 4.320 -0.038 0.000 0.216 67 A C 1.983 179.543 177.584 -0.040 0.000 1.176 67 A CA 1.270 53.287 52.037 -0.034 0.000 0.628 67 A CB -0.491 18.502 19.000 -0.011 0.000 0.816 67 A HN 0.572 nan 8.150 nan 0.000 0.444 68 I N -2.257 118.356 120.570 0.072 0.000 3.603 68 I HA 0.139 4.286 4.170 -0.038 0.000 0.297 68 I C 0.220 176.552 176.117 0.359 0.000 1.269 68 I CA -0.392 61.018 61.300 0.183 0.000 1.361 68 I CB -0.213 37.889 38.000 0.169 0.000 1.063 68 I HN 0.343 nan 8.210 nan 0.000 0.448 69 Y N 1.524 121.877 120.300 0.087 0.000 2.539 69 Y HA 0.294 4.821 4.550 -0.039 0.000 0.352 69 Y C -0.991 174.898 175.900 -0.017 0.000 1.004 69 Y CA -0.823 57.346 58.100 0.114 0.000 1.278 69 Y CB -0.311 38.185 38.460 0.060 0.000 1.136 69 Y HN -0.028 nan 8.280 nan 0.000 0.528 70 F N 9.122 128.964 119.950 -0.179 0.000 2.308 70 F HA 0.328 4.832 4.527 -0.038 0.000 0.370 70 F C -1.462 174.031 175.800 -0.513 0.000 1.100 70 F CA -2.122 55.737 58.000 -0.235 0.000 1.108 70 F CB 1.225 40.301 39.000 0.127 0.000 1.293 70 F HN 0.469 nan 8.300 nan 0.000 0.478 71 P HA -0.164 nan 4.420 nan 0.000 0.237 71 P C 0.978 178.176 177.300 -0.170 0.000 1.178 71 P CA 0.922 63.742 63.100 -0.466 0.000 0.766 71 P CB 0.036 31.506 31.700 -0.385 0.000 0.876 72 E N 0.559 120.702 120.200 -0.095 0.000 2.409 72 E HA -0.091 4.236 4.350 -0.038 0.000 0.198 72 E C 1.556 178.106 176.600 -0.082 0.000 1.024 72 E CA 0.572 56.936 56.400 -0.060 0.000 0.861 72 E CB -0.740 28.951 29.700 -0.015 0.000 0.788 72 E HN 0.284 nan 8.360 nan 0.000 0.521 73 L N 0.814 121.940 121.223 -0.162 0.000 2.529 73 L HA 0.127 4.444 4.340 -0.038 0.000 0.223 73 L C 0.617 177.419 176.870 -0.113 0.000 1.113 73 L CA -0.238 54.500 54.840 -0.170 0.000 0.861 73 L CB -0.483 41.190 42.059 -0.643 0.000 1.012 73 L HN 0.039 nan 8.230 nan 0.000 0.461 74 N N 1.028 119.667 118.700 -0.102 0.000 2.356 74 N HA -0.057 4.660 4.740 -0.038 0.000 0.252 74 N C 0.650 176.121 175.510 -0.065 0.000 1.241 74 N CA -0.121 52.937 53.050 0.014 0.000 0.861 74 N CB 0.617 39.132 38.487 0.047 0.000 1.075 74 N HN 0.137 nan 8.380 nan 0.000 0.461 75 R N 1.384 121.821 120.500 -0.105 0.000 2.335 75 R HA 0.047 4.364 4.340 -0.038 0.000 0.210 75 R C 1.460 177.614 176.300 -0.243 0.000 0.892 75 R CA 0.283 56.169 56.100 -0.356 0.000 1.048 75 R CB -0.398 29.361 30.300 -0.901 0.000 1.067 75 R HN 0.553 nan 8.270 nan 0.000 0.524 76 T N 1.856 116.354 114.554 -0.094 0.000 2.652 76 T HA -0.139 4.188 4.350 -0.038 0.000 0.267 76 T C 1.058 175.765 174.700 0.011 0.000 1.039 76 T CA 1.837 63.929 62.100 -0.014 0.000 1.153 76 T CB -0.121 68.760 68.868 0.022 0.000 0.863 76 T HN 0.139 nan 8.240 nan 0.000 0.428 77 D N 0.786 121.173 120.400 -0.020 0.000 2.097 77 D HA -0.049 4.568 4.640 -0.038 0.000 0.195 77 D C 2.341 178.579 176.300 -0.103 0.000 0.989 77 D CA 0.864 54.847 54.000 -0.028 0.000 0.827 77 D CB -0.143 40.638 40.800 -0.032 0.000 0.966 77 D HN 0.196 nan 8.370 nan 0.000 0.456 78 K N 0.410 120.716 120.400 -0.157 0.000 2.063 78 K HA -0.075 4.222 4.320 -0.038 0.000 0.208 78 K C 2.385 178.853 176.600 -0.220 0.000 1.048 78 K CA 0.436 56.598 56.287 -0.208 0.000 0.928 78 K CB -0.651 31.674 32.500 -0.291 0.000 0.713 78 K HN 0.254 nan 8.250 nan 0.000 0.442 79 L N 0.611 121.703 121.223 -0.218 0.000 2.093 79 L HA -0.123 4.194 4.340 -0.038 0.000 0.208 79 L C 2.516 179.145 176.870 -0.401 0.000 1.085 79 L CA 1.005 55.710 54.840 -0.226 0.000 0.755 79 L CB -0.508 41.480 42.059 -0.119 0.000 0.904 79 L HN 0.107 nan 8.230 nan 0.000 0.435 80 A N -0.071 122.485 122.820 -0.440 0.000 1.908 80 A HA -0.254 4.043 4.320 -0.038 0.000 0.218 80 A C 2.156 179.329 177.584 -0.685 0.000 1.181 80 A CA 1.878 53.394 52.037 -0.868 0.000 0.627 80 A CB -0.426 18.416 19.000 -0.263 0.000 0.818 80 A HN 0.474 nan 8.150 nan 0.000 0.445 81 E N -0.284 119.710 120.200 -0.342 0.000 2.031 81 E HA -0.187 4.140 4.350 -0.038 0.000 0.193 81 E C 1.604 178.082 176.600 -0.203 0.000 0.994 81 E CA 1.167 57.433 56.400 -0.223 0.000 0.800 81 E CB -0.231 29.380 29.700 -0.148 0.000 0.752 81 E HN 0.511 nan 8.360 nan 0.000 0.447 82 D N 0.680 120.977 120.400 -0.172 0.000 2.123 82 D HA -0.147 4.470 4.640 -0.038 0.000 0.196 82 D C 2.029 178.346 176.300 0.028 0.000 0.992 82 D CA 0.937 54.925 54.000 -0.019 0.000 0.833 82 D CB -0.136 40.720 40.800 0.094 0.000 0.954 82 D HN 0.142 nan 8.370 nan 0.000 0.455 83 L N 0.332 121.417 121.223 -0.230 0.000 2.156 83 L HA -0.089 4.228 4.340 -0.038 0.000 0.208 83 L C 2.463 179.254 176.870 -0.132 0.000 1.095 83 L CA 0.847 55.594 54.840 -0.154 0.000 0.770 83 L CB -0.451 41.297 42.059 -0.518 0.000 0.914 83 L HN -0.032 nan 8.230 nan 0.000 0.439 84 T N -1.065 113.245 114.554 -0.406 0.000 2.720 84 T HA -0.280 4.047 4.350 -0.038 0.000 0.268 84 T C 1.700 176.413 174.700 0.022 0.000 1.037 84 T CA 1.654 63.717 62.100 -0.061 0.000 1.144 84 T CB -0.370 68.458 68.868 -0.066 0.000 0.864 84 T HN 0.346 nan 8.240 nan 0.000 0.444 85 Y N 0.374 120.581 120.300 -0.155 0.000 2.128 85 Y HA -0.236 4.291 4.550 -0.038 0.000 0.284 85 Y C 1.979 177.731 175.900 -0.248 0.000 1.154 85 Y CA 1.425 59.375 58.100 -0.250 0.000 1.149 85 Y CB -0.241 37.956 38.460 -0.437 0.000 0.976 85 Y HN 0.249 nan 8.280 nan 0.000 0.505 86 Y N -2.733 117.529 120.300 -0.063 0.000 2.420 86 Y HA -0.052 4.475 4.550 -0.038 0.000 0.292 86 Y C 1.169 176.941 175.900 -0.213 0.000 1.119 86 Y CA 1.170 59.157 58.100 -0.187 0.000 1.229 86 Y CB -0.217 38.176 38.460 -0.111 0.000 1.026 86 Y HN 0.155 nan 8.280 nan 0.000 0.554 87 Y N -1.067 119.290 120.300 0.095 0.000 2.432 87 Y HA 0.442 4.969 4.550 -0.039 0.000 0.252 87 Y C 1.318 177.266 175.900 0.080 0.000 1.097 87 Y CA 0.080 58.239 58.100 0.097 0.000 1.250 87 Y CB 0.820 39.376 38.460 0.159 0.000 1.245 87 Y HN 0.025 nan 8.280 nan 0.000 0.522 88 G N 1.408 110.328 108.800 0.200 0.000 2.728 88 G HA2 -0.214 3.723 3.960 -0.038 0.000 0.294 88 G HA3 -0.214 3.723 3.960 -0.038 0.000 0.294 88 G C -2.005 173.028 174.900 0.222 0.000 1.342 88 G CA -0.405 44.779 45.100 0.139 0.000 0.866 88 G HN 0.013 nan 8.290 nan 0.000 0.534 89 P HA -0.047 nan 4.420 nan 0.000 0.221 89 P C 0.995 178.357 177.300 0.104 0.000 1.150 89 P CA 1.366 64.566 63.100 0.167 0.000 0.800 89 P CB 0.072 31.820 31.700 0.079 0.000 0.787 90 N N 0.182 118.899 118.700 0.028 0.000 2.322 90 N HA -0.017 4.700 4.740 -0.038 0.000 0.216 90 N C 1.479 176.861 175.510 -0.213 0.000 1.144 90 N CA -0.343 52.632 53.050 -0.126 0.000 0.830 90 N CB -0.720 37.722 38.487 -0.076 0.000 1.034 90 N HN 0.227 nan 8.380 nan 0.000 0.484 91 W N -0.192 121.056 121.300 -0.086 0.000 2.290 91 W HA -0.291 4.346 4.660 -0.038 0.000 0.311 91 W C 1.278 177.633 176.519 -0.273 0.000 1.238 91 W CA 0.881 58.117 57.345 -0.181 0.000 1.255 91 W CB -1.005 28.367 29.460 -0.145 0.000 1.145 91 W HN 0.319 nan 8.180 nan 0.000 0.506 92 Q N 0.957 119.931 119.800 -1.376 0.000 2.172 92 Q HA -0.248 4.069 4.340 -0.038 0.000 0.200 92 Q C 2.349 178.001 176.000 -0.580 0.000 0.964 92 Q CA 1.932 56.904 55.803 -1.384 0.000 0.855 92 Q CB -0.195 27.484 28.738 -1.766 0.000 0.918 92 Q HN 0.363 nan 8.270 nan 0.000 0.444 93 Q N -0.369 119.159 119.800 -0.453 0.000 2.403 93 Q HA 0.097 4.414 4.340 -0.038 0.000 0.203 93 Q C 1.048 176.951 176.000 -0.163 0.000 0.932 93 Q CA 0.526 56.185 55.803 -0.240 0.000 0.945 93 Q CB 0.333 28.955 28.738 -0.193 0.000 1.045 93 Q HN 0.500 nan 8.270 nan 0.000 0.511 94 I N -0.016 120.441 120.570 -0.190 0.000 3.039 94 I HA 0.085 4.232 4.170 -0.038 0.000 0.270 94 I C 0.989 177.006 176.117 -0.167 0.000 1.150 94 I CA -0.146 61.072 61.300 -0.137 0.000 1.448 94 I CB 0.097 38.035 38.000 -0.104 0.000 1.197 94 I HN 0.197 nan 8.210 nan 0.000 0.450 95 I N -0.396 120.010 120.570 -0.273 0.000 3.194 95 I HA 0.150 4.297 4.170 -0.038 0.000 0.283 95 I C -0.336 175.809 176.117 0.046 0.000 1.199 95 I CA 0.064 61.220 61.300 -0.239 0.000 1.328 95 I CB 0.348 38.196 38.000 -0.253 0.000 1.404 95 I HN 0.147 nan 8.210 nan 0.000 0.618 96 Q N 2.417 122.300 119.800 0.138 0.000 2.295 96 Q HA 0.442 4.759 4.340 -0.038 0.000 0.268 96 Q C -2.652 173.418 176.000 0.116 0.000 1.010 96 Q CA -1.778 54.085 55.803 0.101 0.000 0.856 96 Q CB 2.642 31.405 28.738 0.041 0.000 1.349 96 Q HN 0.540 nan 8.270 nan 0.000 0.412 97 P HA 0.043 nan 4.420 nan 0.000 0.280 97 P C -0.195 177.079 177.300 -0.043 0.000 1.244 97 P CA -0.136 62.908 63.100 -0.093 0.000 0.784 97 P CB 0.751 32.197 31.700 -0.423 0.000 0.913 98 T N 0.627 115.186 114.554 0.009 0.000 2.766 98 T HA 0.174 4.500 4.350 -0.038 0.000 0.295 98 T C -1.736 172.956 174.700 -0.014 0.000 1.024 98 T CA -1.300 60.803 62.100 0.004 0.000 1.018 98 T CB -0.338 68.544 68.868 0.023 0.000 1.002 98 T HN 0.137 nan 8.240 nan 0.000 0.532 99 P HA 0.016 nan 4.420 nan 0.000 0.215 99 P C 1.460 178.756 177.300 -0.005 0.000 1.153 99 P CA 0.833 63.923 63.100 -0.018 0.000 0.853 99 P CB -0.217 31.472 31.700 -0.019 0.000 0.788 100 C N -1.172 118.132 119.300 0.006 0.000 2.446 100 C HA 0.121 4.558 4.460 -0.038 0.000 0.279 100 C C 2.818 177.843 174.990 0.057 0.000 1.366 100 C CA 0.760 59.794 59.018 0.027 0.000 1.763 100 C CB -1.771 25.988 27.740 0.033 0.000 1.929 100 C HN 0.223 nan 8.230 nan 0.000 0.509 101 A N 1.056 123.903 122.820 0.045 0.000 1.933 101 A HA -0.190 4.107 4.320 -0.038 0.000 0.218 101 A C 2.157 179.759 177.584 0.030 0.000 1.175 101 A CA 1.501 53.570 52.037 0.053 0.000 0.628 101 A CB -0.400 18.620 19.000 0.033 0.000 0.814 101 A HN 0.682 nan 8.150 nan 0.000 0.444 102 K N -0.353 120.036 120.400 -0.018 0.000 2.057 102 K HA -0.076 4.221 4.320 -0.038 0.000 0.207 102 K C 1.751 178.359 176.600 0.013 0.000 1.049 102 K CA 1.360 57.625 56.287 -0.036 0.000 0.931 102 K CB -0.290 32.177 32.500 -0.056 0.000 0.714 102 K HN 0.405 nan 8.250 nan 0.000 0.440 103 I N 0.200 120.788 120.570 0.030 0.000 2.286 103 I HA -0.265 3.882 4.170 -0.038 0.000 0.248 103 I C 2.259 178.409 176.117 0.055 0.000 1.115 103 I CA 1.390 62.712 61.300 0.036 0.000 1.392 103 I CB -0.723 37.293 38.000 0.028 0.000 1.065 103 I HN 0.159 nan 8.210 nan 0.000 0.418 104 Y N 1.854 122.122 120.300 -0.054 0.000 2.114 104 Y HA -0.205 4.323 4.550 -0.038 0.000 0.284 104 Y C 2.677 178.528 175.900 -0.081 0.000 1.143 104 Y CA 1.385 59.437 58.100 -0.080 0.000 1.135 104 Y CB -0.711 37.696 38.460 -0.090 0.000 0.980 104 Y HN -0.133 nan 8.280 nan 0.000 0.499 105 V N 0.483 120.502 119.914 0.175 0.000 2.317 105 V HA -0.364 3.733 4.120 -0.038 0.000 0.251 105 V C 2.124 178.244 176.094 0.044 0.000 1.065 105 V CA 2.319 64.658 62.300 0.064 0.000 1.049 105 V CB -0.635 31.196 31.823 0.013 0.000 0.651 105 V HN 0.396 nan 8.190 nan 0.000 0.450 106 D N -0.657 119.767 120.400 0.039 0.000 2.144 106 D HA -0.139 4.478 4.640 -0.038 0.000 0.200 106 D C 2.337 178.655 176.300 0.030 0.000 0.978 106 D CA 1.102 55.117 54.000 0.027 0.000 0.833 106 D CB -0.190 40.623 40.800 0.022 0.000 0.961 106 D HN 0.270 nan 8.370 nan 0.000 0.470 107 R N 0.957 121.479 120.500 0.036 0.000 2.096 107 R HA -0.021 4.296 4.340 -0.038 0.000 0.235 107 R C 2.319 178.607 176.300 -0.019 0.000 1.127 107 R CA 0.879 57.000 56.100 0.035 0.000 0.968 107 R CB -0.768 29.545 30.300 0.022 0.000 0.861 107 R HN 0.165 nan 8.270 nan 0.000 0.440 108 L N 0.161 121.349 121.223 -0.059 0.000 2.046 108 L HA -0.159 4.158 4.340 -0.038 0.000 0.208 108 L C 2.313 179.158 176.870 -0.041 0.000 1.077 108 L CA 1.746 56.511 54.840 -0.125 0.000 0.747 108 L CB -0.386 41.605 42.059 -0.112 0.000 0.896 108 L HN 0.202 nan 8.230 nan 0.000 0.432 109 K N -0.867 119.529 120.400 -0.006 0.000 2.155 109 K HA -0.081 4.216 4.320 -0.038 0.000 0.203 109 K C 2.084 178.696 176.600 0.019 0.000 1.052 109 K CA 1.398 57.694 56.287 0.015 0.000 0.948 109 K CB -0.120 32.390 32.500 0.017 0.000 0.728 109 K HN 0.250 nan 8.250 nan 0.000 0.448 110 T N 2.248 116.810 114.554 0.014 0.000 2.643 110 T HA -0.116 4.211 4.350 -0.038 0.000 0.264 110 T C 1.907 176.610 174.700 0.007 0.000 1.045 110 T CA 1.607 63.716 62.100 0.015 0.000 1.155 110 T CB -0.233 68.651 68.868 0.026 0.000 0.863 110 T HN 0.358 nan 8.240 nan 0.000 0.420 111 I N 0.292 120.867 120.570 0.007 0.000 2.493 111 I HA 0.062 4.209 4.170 -0.038 0.000 0.254 111 I C 2.611 178.710 176.117 -0.030 0.000 1.160 111 I CA 1.167 62.469 61.300 0.004 0.000 1.445 111 I CB -0.669 37.352 38.000 0.036 0.000 1.086 111 I HN 0.118 nan 8.210 nan 0.000 0.433 112 A N 1.498 124.306 122.820 -0.020 0.000 1.972 112 A HA 0.084 4.381 4.320 -0.038 0.000 0.219 112 A C 2.471 179.928 177.584 -0.211 0.000 1.169 112 A CA 1.772 53.787 52.037 -0.036 0.000 0.635 112 A CB -0.639 18.441 19.000 0.134 0.000 0.810 112 A HN 0.615 nan 8.150 nan 0.000 0.446 113 A N -0.674 122.097 122.820 -0.082 0.000 2.044 113 A HA 0.191 4.488 4.320 -0.038 0.000 0.213 113 A C 2.194 179.724 177.584 -0.090 0.000 1.169 113 A CA 1.609 53.599 52.037 -0.078 0.000 0.724 113 A CB -0.246 18.757 19.000 0.005 0.000 0.840 113 A HN 0.897 nan 8.150 nan 0.000 0.463 114 S N -1.754 113.905 115.700 -0.068 0.000 2.549 114 S HA 0.278 4.725 4.470 -0.038 0.000 0.225 114 S C 0.238 174.811 174.600 -0.045 0.000 1.039 114 S CA 0.092 58.265 58.200 -0.045 0.000 0.942 114 S CB 0.209 63.397 63.200 -0.020 0.000 0.881 114 S HN 0.395 nan 8.310 nan 0.000 0.503 115 E N 1.361 121.530 120.200 -0.052 0.000 3.124 115 E HA 0.180 4.507 4.350 -0.038 0.000 0.331 115 E C -2.585 173.997 176.600 -0.030 0.000 1.139 115 E CA -1.060 55.322 56.400 -0.030 0.000 0.949 115 E CB 1.619 31.320 29.700 0.001 0.000 1.423 115 E HN 0.204 nan 8.360 nan 0.000 0.388 116 P HA -0.219 nan 4.420 nan 0.000 0.221 116 P C 1.346 178.654 177.300 0.012 0.000 1.150 116 P CA 1.038 64.095 63.100 -0.071 0.000 0.800 116 P CB 0.250 31.846 31.700 -0.172 0.000 0.787 117 E N 1.056 121.267 120.200 0.019 0.000 2.273 117 E HA -0.180 4.147 4.350 -0.038 0.000 0.198 117 E C 1.743 178.392 176.600 0.082 0.000 1.002 117 E CA 1.044 57.474 56.400 0.050 0.000 0.828 117 E CB -1.287 28.434 29.700 0.035 0.000 0.747 117 E HN 0.323 nan 8.360 nan 0.000 0.491 118 L N 0.469 121.744 121.223 0.086 0.000 2.465 118 L HA 0.009 4.326 4.340 -0.038 0.000 0.224 118 L C 2.511 179.511 176.870 0.218 0.000 1.145 118 L CA 0.145 55.066 54.840 0.135 0.000 0.834 118 L CB -0.323 41.814 42.059 0.130 0.000 0.944 118 L HN 0.089 nan 8.230 nan 0.000 0.451 119 L N -0.286 121.042 121.223 0.174 0.000 2.191 119 L HA -0.220 4.097 4.340 -0.038 0.000 0.212 119 L C 2.391 179.422 176.870 0.268 0.000 1.103 119 L CA 1.155 56.120 54.840 0.209 0.000 0.769 119 L CB -0.342 41.807 42.059 0.151 0.000 0.908 119 L HN 0.256 nan 8.230 nan 0.000 0.438 120 I N 0.011 120.716 120.570 0.225 0.000 2.208 120 I HA -0.332 3.815 4.170 -0.038 0.000 0.245 120 I C 2.817 179.099 176.117 0.276 0.000 1.097 120 I CA 1.278 62.723 61.300 0.242 0.000 1.363 120 I CB -0.520 37.579 38.000 0.164 0.000 1.051 120 I HN 0.221 nan 8.210 nan 0.000 0.413 121 A N 0.125 123.078 122.820 0.221 0.000 1.948 121 A HA -0.257 4.040 4.320 -0.038 0.000 0.220 121 A C 2.196 179.853 177.584 0.122 0.000 1.177 121 A CA 1.803 53.933 52.037 0.155 0.000 0.636 121 A CB -0.929 18.101 19.000 0.050 0.000 0.815 121 A HN 0.492 nan 8.150 nan 0.000 0.449 122 H N -1.527 117.629 119.070 0.144 0.000 2.448 122 H HA -0.055 4.479 4.556 -0.036 0.000 0.292 122 H C 2.391 177.736 175.328 0.029 0.000 1.035 122 H CA 1.234 57.325 56.048 0.071 0.000 1.349 122 H CB -0.318 29.485 29.762 0.068 0.000 1.425 122 H HN 0.567 nan 8.280 nan 0.000 0.539 123 C N 0.990 120.465 119.300 0.291 0.000 2.413 123 C HA -0.203 4.234 4.460 -0.038 0.000 0.276 123 C C 2.674 177.866 174.990 0.336 0.000 1.236 123 C CA 1.082 60.328 59.018 0.380 0.000 1.735 123 C CB -1.364 26.757 27.740 0.634 0.000 2.031 123 C HN 0.583 nan 8.230 nan 0.000 0.474 124 Y N 2.082 122.535 120.300 0.256 0.000 2.097 124 Y HA -0.227 4.301 4.550 -0.037 0.000 0.282 124 Y C 2.596 178.528 175.900 0.053 0.000 1.152 124 Y CA 2.384 60.608 58.100 0.206 0.000 1.136 124 Y CB -0.913 37.666 38.460 0.198 0.000 0.975 124 Y HN 0.250 nan 8.280 nan 0.000 0.498 125 T N 1.230 115.679 114.554 -0.175 0.000 2.821 125 T HA -0.105 4.222 4.350 -0.038 0.000 0.267 125 T C 1.880 176.339 174.700 -0.403 0.000 1.046 125 T CA 1.428 63.269 62.100 -0.432 0.000 1.139 125 T CB -0.066 68.533 68.868 -0.449 0.000 0.871 125 T HN 0.196 nan 8.240 nan 0.000 0.454 126 R N -0.030 120.291 120.500 -0.297 0.000 2.055 126 R HA 0.156 4.473 4.340 -0.038 0.000 0.221 126 R C 2.264 178.480 176.300 -0.139 0.000 1.154 126 R CA 1.072 57.008 56.100 -0.274 0.000 0.975 126 R CB -1.105 28.903 30.300 -0.487 0.000 0.869 126 R HN 0.431 nan 8.270 nan 0.000 0.437 127 Y N 1.419 121.732 120.300 0.021 0.000 2.200 127 Y HA -0.038 4.488 4.550 -0.039 0.000 0.290 127 Y C 2.367 178.146 175.900 -0.201 0.000 1.137 127 Y CA 0.810 58.891 58.100 -0.032 0.000 1.163 127 Y CB -0.698 37.724 38.460 -0.063 0.000 0.988 127 Y HN -0.081 nan 8.280 nan 0.000 0.518 128 L N -1.045 120.083 121.223 -0.159 0.000 2.275 128 L HA -0.096 4.221 4.340 -0.038 0.000 0.215 128 L C 2.491 179.268 176.870 -0.156 0.000 1.119 128 L CA 1.122 55.818 54.840 -0.241 0.000 0.790 128 L CB -1.082 40.765 42.059 -0.352 0.000 0.919 128 L HN 0.346 nan 8.230 nan 0.000 0.443 129 G N -0.126 108.600 108.800 -0.122 0.000 2.402 129 G HA2 -0.220 3.717 3.960 -0.038 0.000 0.216 129 G HA3 -0.220 3.717 3.960 -0.038 0.000 0.216 129 G C 1.107 176.048 174.900 0.069 0.000 1.162 129 G CA 0.516 45.609 45.100 -0.011 0.000 0.777 129 G HN 0.285 nan 8.290 nan 0.000 0.539 130 D N 0.693 121.159 120.400 0.110 0.000 2.149 130 D HA -0.069 4.548 4.640 -0.038 0.000 0.198 130 D C 2.360 178.782 176.300 0.203 0.000 0.990 130 D CA 0.609 54.763 54.000 0.257 0.000 0.839 130 D CB -0.198 40.838 40.800 0.394 0.000 0.948 130 D HN 0.299 nan 8.370 nan 0.000 0.460 131 L N -0.010 121.193 121.223 -0.032 0.000 2.599 131 L HA 0.043 4.360 4.340 -0.038 0.000 0.230 131 L C 1.491 178.321 176.870 -0.068 0.000 1.141 131 L CA 0.126 54.863 54.840 -0.171 0.000 0.877 131 L CB 0.185 42.025 42.059 -0.364 0.000 1.009 131 L HN -0.086 nan 8.230 nan 0.000 0.447 132 S N -0.983 114.712 115.700 -0.010 0.000 3.252 132 S HA 0.205 4.652 4.470 -0.038 0.000 0.175 132 S C 1.738 176.353 174.600 0.024 0.000 0.799 132 S CA 0.253 58.451 58.200 -0.003 0.000 0.985 132 S CB -0.677 62.515 63.200 -0.013 0.000 1.036 132 S HN 0.251 nan 8.310 nan 0.000 0.821 133 G N 1.289 110.118 108.800 0.049 0.000 2.469 133 G HA2 -0.125 3.812 3.960 -0.038 0.000 0.219 133 G HA3 -0.125 3.812 3.960 -0.038 0.000 0.219 133 G C 1.354 176.243 174.900 -0.019 0.000 1.150 133 G CA 1.212 46.328 45.100 0.027 0.000 0.763 133 G HN 0.613 nan 8.290 nan 0.000 0.561 134 G N -0.399 108.435 108.800 0.056 0.000 2.470 134 G HA2 -0.124 3.813 3.960 -0.038 0.000 0.220 134 G HA3 -0.124 3.813 3.960 -0.038 0.000 0.220 134 G C 1.787 176.661 174.900 -0.044 0.000 1.121 134 G CA 0.903 46.048 45.100 0.075 0.000 0.766 134 G HN 0.384 nan 8.290 nan 0.000 0.553 135 Q N 0.682 120.496 119.800 0.024 0.000 2.230 135 Q HA 0.029 4.346 4.340 -0.038 0.000 0.202 135 Q C 2.802 178.763 176.000 -0.065 0.000 0.963 135 Q CA 0.997 56.805 55.803 0.009 0.000 0.866 135 Q CB -0.236 28.524 28.738 0.037 0.000 0.931 135 Q HN 0.457 nan 8.270 nan 0.000 0.452 136 S N 0.887 116.536 115.700 -0.084 0.000 2.387 136 S HA 0.034 4.481 4.470 -0.038 0.000 0.226 136 S C 2.062 176.554 174.600 -0.179 0.000 1.026 136 S CA 0.443 58.581 58.200 -0.104 0.000 0.972 136 S CB -0.067 63.084 63.200 -0.082 0.000 0.814 136 S HN 0.268 nan 8.310 nan 0.000 0.477 137 L N 1.584 122.630 121.223 -0.294 0.000 2.083 137 L HA -0.111 4.206 4.340 -0.038 0.000 0.209 137 L C 2.561 179.238 176.870 -0.322 0.000 1.083 137 L CA 1.181 55.774 54.840 -0.411 0.000 0.752 137 L CB -0.481 41.217 42.059 -0.603 0.000 0.899 137 L HN 0.306 nan 8.230 nan 0.000 0.433 138 K N 0.471 120.593 120.400 -0.464 0.000 2.044 138 K HA -0.229 4.068 4.320 -0.038 0.000 0.210 138 K C 1.914 178.437 176.600 -0.127 0.000 1.049 138 K CA 1.841 57.930 56.287 -0.330 0.000 0.927 138 K CB -0.012 32.375 32.500 -0.188 0.000 0.713 138 K HN 0.273 nan 8.250 nan 0.000 0.443 139 N N 0.886 119.527 118.700 -0.098 0.000 2.120 139 N HA -0.133 4.584 4.740 -0.038 0.000 0.188 139 N C 1.876 177.362 175.510 -0.040 0.000 1.024 139 N CA 1.365 54.383 53.050 -0.054 0.000 0.852 139 N CB -0.191 38.270 38.487 -0.043 0.000 1.003 139 N HN 0.299 nan 8.380 nan 0.000 0.424 140 I N 0.606 121.160 120.570 -0.026 0.000 2.353 140 I HA -0.148 3.999 4.170 -0.038 0.000 0.248 140 I C 1.919 178.034 176.117 -0.004 0.000 1.119 140 I CA 0.623 61.934 61.300 0.020 0.000 1.417 140 I CB -0.127 37.937 38.000 0.107 0.000 1.078 140 I HN 0.021 nan 8.210 nan 0.000 0.421 141 I N 0.561 121.112 120.570 -0.032 0.000 2.179 141 I HA -0.275 3.872 4.170 -0.038 0.000 0.242 141 I C 2.734 178.775 176.117 -0.128 0.000 1.088 141 I CA 1.445 62.626 61.300 -0.198 0.000 1.357 141 I CB -0.392 37.443 38.000 -0.275 0.000 1.051 141 I HN 0.147 nan 8.210 nan 0.000 0.409 142 R N -0.044 120.416 120.500 -0.067 0.000 2.066 142 R HA -0.139 4.178 4.340 -0.038 0.000 0.232 142 R C 2.553 178.832 176.300 -0.035 0.000 1.131 142 R CA 1.688 57.764 56.100 -0.039 0.000 0.955 142 R CB -0.581 29.702 30.300 -0.030 0.000 0.851 142 R HN 0.289 nan 8.270 nan 0.000 0.432 143 S N 0.630 116.308 115.700 -0.036 0.000 2.355 143 S HA -0.115 4.332 4.470 -0.038 0.000 0.222 143 S C 2.129 176.709 174.600 -0.035 0.000 1.031 143 S CA 1.189 59.372 58.200 -0.029 0.000 0.993 143 S CB -0.137 63.049 63.200 -0.024 0.000 0.859 143 S HN 0.415 nan 8.310 nan 0.000 0.453 144 A N 1.183 123.971 122.820 -0.053 0.000 1.902 144 A HA 0.100 4.397 4.320 -0.038 0.000 0.217 144 A C 2.044 179.590 177.584 -0.063 0.000 1.181 144 A CA 1.420 53.416 52.037 -0.067 0.000 0.623 144 A CB -0.657 18.281 19.000 -0.105 0.000 0.818 144 A HN 0.591 nan 8.150 nan 0.000 0.443 145 L N -1.161 120.022 121.223 -0.067 0.000 2.592 145 L HA 0.059 4.376 4.340 -0.038 0.000 0.227 145 L C 0.152 177.034 176.870 0.020 0.000 1.127 145 L CA -0.123 54.706 54.840 -0.017 0.000 0.884 145 L CB -0.042 42.023 42.059 0.011 0.000 1.065 145 L HN 0.345 nan 8.230 nan 0.000 0.457 146 Q N 0.879 120.680 119.800 0.001 0.000 2.451 146 Q HA -0.180 4.137 4.340 -0.038 0.000 0.305 146 Q C -0.302 175.714 176.000 0.027 0.000 1.345 146 Q CA 0.825 56.634 55.803 0.010 0.000 0.854 146 Q CB -1.906 26.839 28.738 0.012 0.000 1.162 146 Q HN 0.486 nan 8.270 nan 0.000 0.440 147 L N 1.463 122.698 121.223 0.019 0.000 2.416 147 L HA 0.230 4.547 4.340 -0.038 0.000 0.272 147 L C -1.375 175.477 176.870 -0.030 0.000 1.161 147 L CA -1.575 53.266 54.840 0.001 0.000 0.845 147 L CB -0.011 42.021 42.059 -0.045 0.000 1.119 147 L HN -0.036 nan 8.230 nan 0.000 0.464 148 P HA 0.085 nan 4.420 nan 0.000 0.272 148 P C -0.994 176.261 177.300 -0.077 0.000 1.223 148 P CA -0.457 62.619 63.100 -0.040 0.000 0.784 148 P CB 0.430 32.116 31.700 -0.023 0.000 0.923 149 E N 0.667 120.833 120.200 -0.057 0.000 2.343 149 E HA 0.374 4.701 4.350 -0.038 0.000 0.269 149 E C 1.165 177.717 176.600 -0.080 0.000 1.047 149 E CA -0.369 55.993 56.400 -0.063 0.000 0.874 149 E CB 0.145 29.821 29.700 -0.039 0.000 1.033 149 E HN 0.796 nan 8.360 nan 0.000 0.409 150 G N 1.558 110.303 108.800 -0.091 0.000 2.176 150 G HA2 -0.210 3.727 3.960 -0.038 0.000 0.253 150 G HA3 -0.210 3.727 3.960 -0.038 0.000 0.253 150 G C -0.089 174.714 174.900 -0.161 0.000 0.979 150 G CA 0.082 45.122 45.100 -0.101 0.000 0.641 150 G HN 0.430 nan 8.290 nan 0.000 0.530 151 E N -0.609 119.438 120.200 -0.254 0.000 2.238 151 E HA 0.580 4.907 4.350 -0.038 0.000 0.267 151 E C 0.914 177.180 176.600 -0.557 0.000 0.887 151 E CA 0.108 56.215 56.400 -0.489 0.000 0.769 151 E CB 1.083 30.347 29.700 -0.726 0.000 1.187 151 E HN 1.289 nan 8.360 nan 0.000 0.416 152 G N 1.771 110.221 108.800 -0.583 0.000 2.175 152 G HA2 -0.289 3.648 3.960 -0.038 0.000 0.244 152 G HA3 -0.289 3.648 3.960 -0.038 0.000 0.244 152 G C 0.545 175.536 174.900 0.151 0.000 0.982 152 G CA 0.659 45.545 45.100 -0.356 0.000 0.641 152 G HN 0.603 nan 8.290 nan 0.000 0.527 153 T N -3.221 111.378 114.554 0.076 0.000 3.442 153 T HA 0.703 5.030 4.350 -0.038 0.000 0.295 153 T C 1.748 176.519 174.700 0.117 0.000 1.007 153 T CA 1.051 63.293 62.100 0.237 0.000 0.962 153 T CB 0.738 69.749 68.868 0.240 0.000 1.187 153 T HN 1.348 nan 8.240 nan 0.000 0.490 154 A N 1.836 124.651 122.820 -0.008 0.000 1.978 154 A HA -0.064 4.233 4.320 -0.038 0.000 0.220 154 A C 2.201 179.653 177.584 -0.221 0.000 1.170 154 A CA 1.967 53.936 52.037 -0.114 0.000 0.636 154 A CB -0.707 18.209 19.000 -0.140 0.000 0.810 154 A HN 0.609 nan 8.150 nan 0.000 0.448 155 M N -1.150 118.298 119.600 -0.253 0.000 2.143 155 M HA -0.200 4.257 4.480 -0.038 0.000 0.258 155 M C 1.016 176.889 176.300 -0.712 0.000 1.071 155 M CA 1.742 56.715 55.300 -0.544 0.000 1.088 155 M CB -0.702 31.514 32.600 -0.641 0.000 1.360 155 M HN 0.419 nan 8.290 nan 0.000 0.404 156 Y N -0.064 120.162 120.300 -0.123 0.000 2.485 156 Y HA 0.398 4.925 4.550 -0.039 0.000 0.260 156 Y C -0.221 175.603 175.900 -0.127 0.000 1.173 156 Y CA -0.491 57.573 58.100 -0.060 0.000 1.252 156 Y CB -0.183 38.313 38.460 0.059 0.000 1.123 156 Y HN 0.259 nan 8.280 nan 0.000 0.524 157 E N 0.599 120.657 120.200 -0.237 0.000 2.113 157 E HA 0.326 4.653 4.350 -0.038 0.000 0.273 157 E C -1.420 174.905 176.600 -0.458 0.000 0.924 157 E CA -0.590 55.693 56.400 -0.195 0.000 0.764 157 E CB 0.759 30.391 29.700 -0.114 0.000 1.104 157 E HN 0.041 nan 8.360 nan 0.000 0.406 158 F N 2.586 122.489 119.950 -0.078 0.000 2.308 158 F HA 0.174 4.679 4.527 -0.037 0.000 0.370 158 F C 1.036 176.774 175.800 -0.103 0.000 1.100 158 F CA -0.719 57.208 58.000 -0.122 0.000 1.108 158 F CB 0.959 39.854 39.000 -0.176 0.000 1.293 158 F HN 0.399 nan 8.300 nan 0.000 0.478 159 D N 0.566 120.961 120.400 -0.008 0.000 2.158 159 D HA -0.194 4.423 4.640 -0.038 0.000 0.197 159 D C 2.195 178.501 176.300 0.010 0.000 0.995 159 D CA 1.954 55.948 54.000 -0.010 0.000 0.846 159 D CB -0.084 40.697 40.800 -0.032 0.000 0.941 159 D HN 0.469 nan 8.370 nan 0.000 0.456 160 S N -0.685 115.024 115.700 0.014 0.000 2.562 160 S HA 0.043 4.490 4.470 -0.038 0.000 0.221 160 S C 1.061 175.664 174.600 0.005 0.000 0.975 160 S CA -0.024 58.181 58.200 0.008 0.000 0.918 160 S CB -0.058 63.144 63.200 0.003 0.000 0.772 160 S HN 0.193 nan 8.310 nan 0.000 0.531 161 L N 1.568 122.798 121.223 0.012 0.000 2.783 161 L HA 0.384 4.701 4.340 -0.038 0.000 0.265 161 L C -2.064 174.821 176.870 0.025 0.000 1.398 161 L CA -1.314 53.520 54.840 -0.011 0.000 0.802 161 L CB 1.330 43.315 42.059 -0.123 0.000 1.126 161 L HN 0.027 nan 8.230 nan 0.000 0.529 162 P HA -0.047 nan 4.420 nan 0.000 0.229 162 P C 0.685 177.999 177.300 0.023 0.000 1.160 162 P CA 0.878 63.995 63.100 0.029 0.000 0.777 162 P CB 0.113 31.824 31.700 0.017 0.000 0.814 163 T N -4.574 109.988 114.554 0.014 0.000 2.950 163 T HA 0.447 4.774 4.350 -0.038 0.000 0.288 163 T C -2.210 172.491 174.700 0.001 0.000 1.035 163 T CA -2.228 59.877 62.100 0.009 0.000 1.028 163 T CB 1.917 70.789 68.868 0.007 0.000 1.109 163 T HN -0.304 nan 8.240 nan 0.000 0.514 164 P HA 0.073 nan 4.420 nan 0.000 0.218 164 P C 1.741 179.029 177.300 -0.021 0.000 1.149 164 P CA 1.015 64.106 63.100 -0.013 0.000 0.817 164 P CB -0.335 31.359 31.700 -0.011 0.000 0.785 165 G N 0.109 108.902 108.800 -0.012 0.000 2.418 165 G HA2 -0.232 3.705 3.960 -0.038 0.000 0.217 165 G HA3 -0.232 3.705 3.960 -0.038 0.000 0.217 165 G C 1.248 176.146 174.900 -0.003 0.000 1.158 165 G CA 0.767 45.861 45.100 -0.010 0.000 0.771 165 G HN 0.159 nan 8.290 nan 0.000 0.545 166 D N 0.486 120.887 120.400 0.003 0.000 2.149 166 D HA -0.066 4.551 4.640 -0.038 0.000 0.198 166 D C 2.681 178.991 176.300 0.016 0.000 0.990 166 D CA 0.702 54.711 54.000 0.015 0.000 0.839 166 D CB -0.129 40.678 40.800 0.010 0.000 0.948 166 D HN 0.317 nan 8.370 nan 0.000 0.460 167 R N 0.143 120.629 120.500 -0.023 0.000 2.100 167 R HA 0.062 4.379 4.340 -0.038 0.000 0.220 167 R C 2.374 178.659 176.300 -0.025 0.000 1.091 167 R CA 0.407 56.469 56.100 -0.062 0.000 0.986 167 R CB -0.069 30.163 30.300 -0.113 0.000 0.888 167 R HN 0.097 nan 8.270 nan 0.000 0.444 168 R N 1.652 122.133 120.500 -0.031 0.000 2.080 168 R HA -0.189 4.128 4.340 -0.038 0.000 0.236 168 R C 1.972 178.264 176.300 -0.012 0.000 1.137 168 R CA 1.881 57.961 56.100 -0.033 0.000 0.943 168 R CB -0.095 30.176 30.300 -0.049 0.000 0.846 168 R HN 0.286 nan 8.270 nan 0.000 0.431 169 Q N -0.688 119.114 119.800 0.003 0.000 2.224 169 Q HA -0.171 4.146 4.340 -0.038 0.000 0.203 169 Q C 1.925 177.923 176.000 -0.003 0.000 0.970 169 Q CA 1.397 57.200 55.803 0.001 0.000 0.865 169 Q CB -0.154 28.590 28.738 0.009 0.000 0.922 169 Q HN 0.370 nan 8.270 nan 0.000 0.445 170 F N 1.911 121.804 119.950 -0.095 0.000 2.146 170 F HA -0.146 4.358 4.527 -0.039 0.000 0.298 170 F C 1.956 177.676 175.800 -0.133 0.000 1.096 170 F CA 1.322 59.242 58.000 -0.133 0.000 1.275 170 F CB 0.155 39.032 39.000 -0.205 0.000 1.008 170 F HN -0.163 nan 8.300 nan 0.000 0.480 171 K N 0.253 120.663 120.400 0.016 0.000 2.097 171 K HA -0.187 4.110 4.320 -0.038 0.000 0.206 171 K C 1.881 178.448 176.600 -0.054 0.000 1.049 171 K CA 1.811 58.081 56.287 -0.028 0.000 0.933 171 K CB -0.302 32.188 32.500 -0.017 0.000 0.717 171 K HN 0.448 nan 8.250 nan 0.000 0.442 172 E N 0.931 121.091 120.200 -0.067 0.000 2.038 172 E HA -0.224 4.103 4.350 -0.038 0.000 0.195 172 E C 2.123 178.670 176.600 -0.088 0.000 1.000 172 E CA 1.682 58.048 56.400 -0.056 0.000 0.803 172 E CB -0.496 29.177 29.700 -0.045 0.000 0.750 172 E HN 0.414 nan 8.360 nan 0.000 0.448 173 I N -1.381 119.085 120.570 -0.173 0.000 2.361 173 I HA -0.240 3.907 4.170 -0.038 0.000 0.251 173 I C 2.384 178.366 176.117 -0.226 0.000 1.133 173 I CA 1.346 62.526 61.300 -0.199 0.000 1.413 173 I CB -0.568 37.276 38.000 -0.260 0.000 1.073 173 I HN -0.003 nan 8.210 nan 0.000 0.424 174 Y N 1.931 121.931 120.300 -0.499 0.000 2.163 174 Y HA -0.095 4.431 4.550 -0.040 0.000 0.288 174 Y C 2.721 178.542 175.900 -0.132 0.000 1.136 174 Y CA 1.667 59.515 58.100 -0.420 0.000 1.147 174 Y CB -0.178 37.975 38.460 -0.512 0.000 0.987 174 Y HN 0.018 nan 8.280 nan 0.000 0.509 175 R N -0.075 120.476 120.500 0.085 0.000 2.105 175 R HA -0.172 4.145 4.340 -0.038 0.000 0.239 175 R C 1.660 177.953 176.300 -0.012 0.000 1.135 175 R CA 1.511 57.647 56.100 0.060 0.000 0.967 175 R CB -0.402 29.938 30.300 0.066 0.000 0.861 175 R HN 0.385 nan 8.270 nan 0.000 0.442 176 D N 0.184 120.563 120.400 -0.034 0.000 2.178 176 D HA -0.092 4.525 4.640 -0.038 0.000 0.202 176 D C 1.946 178.219 176.300 -0.044 0.000 0.974 176 D CA 0.912 54.892 54.000 -0.034 0.000 0.841 176 D CB 0.011 40.791 40.800 -0.033 0.000 0.953 176 D HN 0.019 nan 8.370 nan 0.000 0.478 177 V N 0.977 120.845 119.914 -0.078 0.000 2.379 177 V HA -0.176 3.921 4.120 -0.038 0.000 0.245 177 V C 2.629 178.667 176.094 -0.093 0.000 1.044 177 V CA 0.901 63.156 62.300 -0.075 0.000 1.036 177 V CB -0.397 31.393 31.823 -0.054 0.000 0.664 177 V HN 0.172 nan 8.190 nan 0.000 0.453 178 L N 0.358 121.503 121.223 -0.131 0.000 2.042 178 L HA -0.198 4.119 4.340 -0.038 0.000 0.210 178 L C 2.337 179.186 176.870 -0.035 0.000 1.076 178 L CA 1.616 56.409 54.840 -0.078 0.000 0.749 178 L CB -0.745 41.289 42.059 -0.041 0.000 0.893 178 L HN 0.362 nan 8.230 nan 0.000 0.432 179 N N -0.589 118.095 118.700 -0.026 0.000 2.396 179 N HA -0.119 4.598 4.740 -0.038 0.000 0.180 179 N C 2.051 177.555 175.510 -0.012 0.000 1.028 179 N CA 1.338 54.380 53.050 -0.013 0.000 0.893 179 N CB -0.140 38.343 38.487 -0.006 0.000 0.967 179 N HN 0.370 nan 8.380 nan 0.000 0.440 180 S N -0.002 115.688 115.700 -0.017 0.000 2.461 180 S HA 0.064 4.511 4.470 -0.038 0.000 0.228 180 S C 0.801 175.395 174.600 -0.009 0.000 1.005 180 S CA -0.157 58.036 58.200 -0.012 0.000 0.942 180 S CB -0.351 62.841 63.200 -0.014 0.000 0.776 180 S HN 0.141 nan 8.310 nan 0.000 0.514 181 L N 3.133 124.350 121.223 -0.010 0.000 2.499 181 L HA 0.238 4.555 4.340 -0.038 0.000 0.273 181 L C -2.051 174.819 176.870 -0.000 0.000 1.195 181 L CA -1.430 53.408 54.840 -0.003 0.000 0.882 181 L CB -0.164 41.894 42.059 -0.000 0.000 1.133 181 L HN 0.131 nan 8.230 nan 0.000 0.483 182 P HA 0.202 nan 4.420 nan 0.000 0.237 182 P C -0.804 176.498 177.300 0.004 0.000 1.788 182 P CA 0.206 63.308 63.100 0.003 0.000 1.061 182 P CB -0.044 31.658 31.700 0.003 0.000 1.967 183 L N 2.101 123.326 121.223 0.004 0.000 2.346 183 L HA 0.410 4.727 4.340 -0.038 0.000 0.274 183 L C 0.740 177.613 176.870 0.004 0.000 1.007 183 L CA -1.078 53.766 54.840 0.005 0.000 0.818 183 L CB 1.768 43.831 42.059 0.007 0.000 1.284 183 L HN 0.111 nan 8.230 nan 0.000 0.424 184 D N 0.010 120.413 120.400 0.004 0.000 2.423 184 D HA 0.026 4.643 4.640 -0.038 0.000 0.255 184 D C 0.778 177.080 176.300 0.003 0.000 1.174 184 D CA -0.540 53.462 54.000 0.003 0.000 1.008 184 D CB 0.815 41.617 40.800 0.003 0.000 1.101 184 D HN 0.648 nan 8.370 nan 0.000 0.516 185 E N -0.150 120.052 120.200 0.002 0.000 2.070 185 E HA -0.306 4.021 4.350 -0.038 0.000 0.197 185 E C 1.865 178.467 176.600 0.003 0.000 1.004 185 E CA 1.650 58.052 56.400 0.002 0.000 0.805 185 E CB -0.301 29.400 29.700 0.002 0.000 0.744 185 E HN 0.559 nan 8.360 nan 0.000 0.451 186 A N 0.079 122.901 122.820 0.003 0.000 1.898 186 A HA -0.130 4.167 4.320 -0.038 0.000 0.216 186 A C 2.398 179.986 177.584 0.006 0.000 1.181 186 A CA 1.899 53.938 52.037 0.004 0.000 0.620 186 A CB -0.885 18.117 19.000 0.003 0.000 0.819 186 A HN 0.351 nan 8.150 nan 0.000 0.442 187 T N 0.659 115.217 114.554 0.007 0.000 2.684 187 T HA -0.143 4.184 4.350 -0.038 0.000 0.267 187 T C 1.785 176.492 174.700 0.012 0.000 1.036 187 T CA 1.593 63.699 62.100 0.011 0.000 1.148 187 T CB -0.502 68.373 68.868 0.011 0.000 0.863 187 T HN 0.422 nan 8.240 nan 0.000 0.436 188 I N 1.722 122.296 120.570 0.007 0.000 2.194 188 I HA -0.265 3.882 4.170 -0.038 0.000 0.246 188 I C 2.393 178.512 176.117 0.003 0.000 1.093 188 I CA 1.146 62.448 61.300 0.003 0.000 1.355 188 I CB -0.459 37.541 38.000 -0.001 0.000 1.046 188 I HN 0.217 nan 8.210 nan 0.000 0.413 189 N N 0.719 119.423 118.700 0.006 0.000 2.223 189 N HA -0.127 4.590 4.740 -0.038 0.000 0.185 189 N C 1.884 177.402 175.510 0.013 0.000 1.016 189 N CA 1.068 54.123 53.050 0.008 0.000 0.863 189 N CB -0.274 38.217 38.487 0.007 0.000 0.983 189 N HN 0.392 nan 8.380 nan 0.000 0.429 190 R N 0.422 120.931 120.500 0.014 0.000 2.092 190 R HA 0.087 4.404 4.340 -0.038 0.000 0.231 190 R C 2.186 178.506 176.300 0.033 0.000 1.119 190 R CA 0.657 56.769 56.100 0.021 0.000 0.970 190 R CB -0.227 30.085 30.300 0.020 0.000 0.864 190 R HN 0.233 nan 8.270 nan 0.000 0.440 191 I N 0.252 120.840 120.570 0.031 0.000 2.252 191 I HA -0.246 3.901 4.170 -0.038 0.000 0.245 191 I C 2.197 178.330 176.117 0.027 0.000 1.102 191 I CA 1.047 62.370 61.300 0.038 0.000 1.385 191 I CB -0.126 37.892 38.000 0.030 0.000 1.064 191 I HN -0.042 nan 8.210 nan 0.000 0.414 192 V N 0.600 120.521 119.914 0.011 0.000 2.358 192 V HA -0.290 3.807 4.120 -0.038 0.000 0.246 192 V C 2.462 178.585 176.094 0.049 0.000 1.047 192 V CA 2.079 64.388 62.300 0.014 0.000 1.035 192 V CB -0.662 31.163 31.823 0.004 0.000 0.658 192 V HN 0.494 nan 8.190 nan 0.000 0.452 193 E N 0.270 120.497 120.200 0.044 0.000 2.085 193 E HA -0.318 4.009 4.350 -0.038 0.000 0.194 193 E C 2.171 178.823 176.600 0.086 0.000 0.994 193 E CA 1.716 58.148 56.400 0.053 0.000 0.801 193 E CB -0.051 29.665 29.700 0.027 0.000 0.743 193 E HN 0.617 nan 8.360 nan 0.000 0.453 194 E N 0.248 120.498 120.200 0.084 0.000 2.153 194 E HA -0.122 4.205 4.350 -0.038 0.000 0.194 194 E C 1.674 178.295 176.600 0.036 0.000 0.988 194 E CA 1.321 57.787 56.400 0.110 0.000 0.811 194 E CB -0.257 29.513 29.700 0.117 0.000 0.746 194 E HN 0.359 nan 8.360 nan 0.000 0.466 195 A N 0.256 123.108 122.820 0.054 0.000 1.969 195 A HA -0.170 4.127 4.320 -0.038 0.000 0.218 195 A C 1.930 179.662 177.584 0.248 0.000 1.169 195 A CA 1.637 53.733 52.037 0.097 0.000 0.635 195 A CB -0.698 18.414 19.000 0.186 0.000 0.810 195 A HN 0.368 nan 8.150 nan 0.000 0.445 196 N N -1.864 116.976 118.700 0.233 0.000 2.188 196 N HA -0.157 4.560 4.740 -0.038 0.000 0.184 196 N C 1.633 177.292 175.510 0.249 0.000 1.018 196 N CA 1.425 54.627 53.050 0.253 0.000 0.858 196 N CB -0.286 38.288 38.487 0.145 0.000 0.989 196 N HN 0.580 nan 8.380 nan 0.000 0.426 197 Y N 1.640 121.958 120.300 0.030 0.000 2.200 197 Y HA -0.006 4.520 4.550 -0.040 0.000 0.290 197 Y C 2.224 178.068 175.900 -0.094 0.000 1.137 197 Y CA 0.945 59.031 58.100 -0.025 0.000 1.163 197 Y CB -0.748 37.689 38.460 -0.040 0.000 0.988 197 Y HN 0.038 nan 8.280 nan 0.000 0.518 198 A N -0.121 122.536 122.820 -0.270 0.000 1.892 198 A HA -0.233 4.064 4.320 -0.038 0.000 0.218 198 A C 2.195 179.631 177.584 -0.247 0.000 1.188 198 A CA 1.968 53.736 52.037 -0.448 0.000 0.631 198 A CB -1.580 17.098 19.000 -0.538 0.000 0.822 198 A HN 0.485 nan 8.150 nan 0.000 0.447 199 F N -0.029 119.864 119.950 -0.096 0.000 2.126 199 F HA -0.176 4.331 4.527 -0.034 0.000 0.299 199 F C 3.000 178.766 175.800 -0.057 0.000 1.096 199 F CA 1.642 59.616 58.000 -0.043 0.000 1.255 199 F CB -0.411 38.591 39.000 0.003 0.000 0.997 199 F HN 0.248 nan 8.300 nan 0.000 0.479 200 S N 0.386 116.158 115.700 0.120 0.000 2.359 200 S HA -0.198 4.249 4.470 -0.038 0.000 0.224 200 S C 2.113 176.692 174.600 -0.035 0.000 1.035 200 S CA 1.403 59.640 58.200 0.060 0.000 1.018 200 S CB -0.510 62.756 63.200 0.110 0.000 0.876 200 S HN 0.284 nan 8.310 nan 0.000 0.448 201 L N 1.602 122.684 121.223 -0.235 0.000 2.046 201 L HA -0.126 4.191 4.340 -0.038 0.000 0.208 201 L C 2.498 179.336 176.870 -0.052 0.000 1.077 201 L CA 1.193 55.845 54.840 -0.312 0.000 0.747 201 L CB -0.645 40.900 42.059 -0.857 0.000 0.896 201 L HN 0.354 nan 8.230 nan 0.000 0.432 202 N N 0.014 118.726 118.700 0.020 0.000 2.166 202 N HA -0.169 4.548 4.740 -0.038 0.000 0.186 202 N C 1.941 177.492 175.510 0.068 0.000 1.019 202 N CA 1.144 54.257 53.050 0.104 0.000 0.856 202 N CB -0.111 38.412 38.487 0.060 0.000 0.993 202 N HN 0.362 nan 8.380 nan 0.000 0.426 203 R N 0.889 121.433 120.500 0.072 0.000 2.096 203 R HA -0.035 4.282 4.340 -0.038 0.000 0.235 203 R C 1.583 177.941 176.300 0.097 0.000 1.127 203 R CA 0.815 56.961 56.100 0.078 0.000 0.968 203 R CB 0.026 30.373 30.300 0.079 0.000 0.861 203 R HN 0.232 nan 8.270 nan 0.000 0.440 204 E N 0.258 120.516 120.200 0.098 0.000 2.216 204 E HA -0.068 4.259 4.350 -0.038 0.000 0.192 204 E C 2.092 178.756 176.600 0.106 0.000 0.988 204 E CA 0.563 57.044 56.400 0.135 0.000 0.834 204 E CB 0.027 29.786 29.700 0.099 0.000 0.772 204 E HN 0.101 nan 8.360 nan 0.000 0.479 205 V N 1.282 121.241 119.914 0.075 0.000 2.407 205 V HA -0.230 3.867 4.120 -0.038 0.000 0.248 205 V C 2.337 178.426 176.094 -0.008 0.000 1.055 205 V CA 1.490 63.817 62.300 0.044 0.000 1.049 205 V CB -0.414 31.440 31.823 0.052 0.000 0.662 205 V HN 0.267 nan 8.190 nan 0.000 0.455 206 M N -1.207 118.375 119.600 -0.031 0.000 2.319 206 M HA -0.125 4.332 4.480 -0.038 0.000 0.265 206 M C 2.165 178.526 176.300 0.102 0.000 1.068 206 M CA 1.502 56.720 55.300 -0.137 0.000 1.118 206 M CB -0.540 31.969 32.600 -0.152 0.000 1.395 206 M HN 0.490 nan 8.290 nan 0.000 0.435 207 H N 0.034 119.132 119.070 0.046 0.000 2.457 207 H HA -0.137 4.396 4.556 -0.038 0.000 0.294 207 H C 1.042 176.421 175.328 0.086 0.000 1.064 207 H CA 0.778 56.883 56.048 0.095 0.000 1.330 207 H CB 0.355 30.164 29.762 0.079 0.000 1.395 207 H HN 0.242 nan 8.280 nan 0.000 0.541 208 D N 0.398 120.873 120.400 0.124 0.000 2.310 208 D HA -0.079 4.538 4.640 -0.038 0.000 0.212 208 D C 1.578 177.928 176.300 0.084 0.000 0.965 208 D CA 0.683 54.705 54.000 0.036 0.000 0.879 208 D CB 0.192 41.004 40.800 0.021 0.000 0.921 208 D HN 0.477 nan 8.370 nan 0.000 0.510 209 L N -0.172 121.139 121.223 0.147 0.000 2.693 209 L HA 0.201 4.518 4.340 -0.038 0.000 0.235 209 L C 1.941 178.974 176.870 0.271 0.000 1.127 209 L CA -0.012 54.947 54.840 0.199 0.000 0.914 209 L CB 0.265 42.459 42.059 0.226 0.000 1.193 209 L HN -0.125 nan 8.230 nan 0.000 0.502 210 E N 0.800 121.175 120.200 0.292 0.000 2.208 210 E HA -0.193 4.134 4.350 -0.038 0.000 0.193 210 E C 1.090 177.743 176.600 0.090 0.000 0.988 210 E CA 0.813 57.398 56.400 0.308 0.000 0.828 210 E CB 0.337 30.270 29.700 0.389 0.000 0.763 210 E HN 0.381 nan 8.360 nan 0.000 0.478 211 D N 0.419 120.845 120.400 0.042 0.000 2.218 211 D HA -0.135 4.482 4.640 -0.038 0.000 0.204 211 D C 1.843 178.119 176.300 -0.040 0.000 0.976 211 D CA 0.695 54.663 54.000 -0.054 0.000 0.853 211 D CB 0.034 40.817 40.800 -0.027 0.000 0.939 211 D HN 0.270 nan 8.370 nan 0.000 0.481 212 L N -0.069 121.169 121.223 0.025 0.000 2.179 212 L HA 0.006 4.323 4.340 -0.038 0.000 0.208 212 L C 2.303 179.186 176.870 0.021 0.000 1.096 212 L CA 0.349 55.206 54.840 0.028 0.000 0.779 212 L CB -0.034 42.061 42.059 0.061 0.000 0.922 212 L HN -0.006 nan 8.230 nan 0.000 0.443 213 I N -0.254 120.341 120.570 0.042 0.000 2.202 213 I HA -0.292 3.855 4.170 -0.038 0.000 0.242 213 I C 2.606 178.739 176.117 0.027 0.000 1.091 213 I CA 1.223 62.548 61.300 0.042 0.000 1.368 213 I CB -0.289 37.767 38.000 0.092 0.000 1.058 213 I HN 0.177 nan 8.210 nan 0.000 0.410 214 K N 1.064 121.404 120.400 -0.100 0.000 2.127 214 K HA -0.240 4.057 4.320 -0.038 0.000 0.208 214 K C 2.040 178.580 176.600 -0.100 0.000 1.047 214 K CA 1.727 57.863 56.287 -0.251 0.000 0.927 214 K CB -0.083 32.050 32.500 -0.611 0.000 0.716 214 K HN 0.374 nan 8.250 nan 0.000 0.450 215 A N 0.172 122.953 122.820 -0.065 0.000 2.021 215 A HA 0.115 4.412 4.320 -0.038 0.000 0.216 215 A C 2.136 179.715 177.584 -0.008 0.000 1.163 215 A CA 1.127 53.145 52.037 -0.033 0.000 0.676 215 A CB -0.282 18.702 19.000 -0.026 0.000 0.818 215 A HN 0.394 nan 8.150 nan 0.000 0.453 216 A N 0.626 123.445 122.820 -0.002 0.000 1.898 216 A HA -0.009 4.288 4.320 -0.038 0.000 0.216 216 A C 2.011 179.605 177.584 0.016 0.000 1.181 216 A CA 1.551 53.590 52.037 0.005 0.000 0.620 216 A CB -0.535 18.465 19.000 -0.001 0.000 0.819 216 A HN 0.968 nan 8.150 nan 0.000 0.442 217 I N -4.907 115.683 120.570 0.034 0.000 4.070 217 I HA 0.507 4.654 4.170 -0.038 0.000 0.328 217 I C 0.837 176.996 176.117 0.071 0.000 1.298 217 I CA 0.384 61.715 61.300 0.052 0.000 1.173 217 I CB -0.155 37.886 38.000 0.068 0.000 1.051 217 I HN 0.457 nan 8.210 nan 0.000 0.409 218 G N 2.162 110.997 108.800 0.059 0.000 2.712 218 G HA2 -0.196 3.741 3.960 -0.038 0.000 0.686 218 G HA3 -0.196 3.741 3.960 -0.038 0.000 0.686 218 G C 0.012 174.971 174.900 0.099 0.000 1.321 218 G CA 0.027 45.167 45.100 0.066 0.000 0.813 218 G HN 0.432 nan 8.290 nan 0.000 0.599 219 E N -0.331 119.919 120.200 0.084 0.000 2.150 219 E HA -0.149 4.178 4.350 -0.038 0.000 0.193 219 E C 1.869 178.576 176.600 0.177 0.000 0.985 219 E CA 1.391 57.854 56.400 0.105 0.000 0.814 219 E CB 0.034 29.770 29.700 0.061 0.000 0.752 219 E HN 0.732 nan 8.360 nan 0.000 0.466 220 H N 1.027 120.146 119.070 0.082 0.000 2.270 220 H HA -0.087 4.446 4.556 -0.038 0.000 0.299 220 H C 2.050 177.429 175.328 0.085 0.000 1.077 220 H CA 2.477 58.568 56.048 0.071 0.000 1.294 220 H CB -0.346 29.443 29.762 0.044 0.000 1.371 220 H HN -0.078 nan 8.280 nan 0.000 0.491 221 T N 0.297 114.823 114.554 -0.047 0.000 2.746 221 T HA -0.164 4.163 4.350 -0.038 0.000 0.267 221 T C 1.754 176.436 174.700 -0.031 0.000 1.039 221 T CA 1.340 63.373 62.100 -0.111 0.000 1.142 221 T CB -0.651 68.238 68.868 0.036 0.000 0.866 221 T HN 0.354 nan 8.240 nan 0.000 0.444 222 F N 2.226 122.137 119.950 -0.067 0.000 2.126 222 F HA -0.155 4.349 4.527 -0.038 0.000 0.299 222 F C 1.938 177.705 175.800 -0.054 0.000 1.096 222 F CA 1.376 59.349 58.000 -0.044 0.000 1.255 222 F CB -0.229 38.764 39.000 -0.011 0.000 0.997 222 F HN 0.041 nan 8.300 nan 0.000 0.479 223 D N 0.536 121.016 120.400 0.132 0.000 2.097 223 D HA -0.175 4.442 4.640 -0.038 0.000 0.195 223 D C 2.452 178.686 176.300 -0.110 0.000 0.989 223 D CA 1.597 55.614 54.000 0.028 0.000 0.827 223 D CB -0.529 40.303 40.800 0.053 0.000 0.966 223 D HN 0.318 nan 8.370 nan 0.000 0.456 224 L N 0.132 121.253 121.223 -0.170 0.000 2.046 224 L HA -0.111 4.206 4.340 -0.038 0.000 0.208 224 L C 2.478 179.256 176.870 -0.155 0.000 1.077 224 L CA 0.694 55.430 54.840 -0.173 0.000 0.747 224 L CB -0.372 41.544 42.059 -0.238 0.000 0.896 224 L HN 0.055 nan 8.230 nan 0.000 0.432 225 L N -0.448 120.667 121.223 -0.181 0.000 2.291 225 L HA -0.108 4.209 4.340 -0.038 0.000 0.214 225 L C 2.253 178.993 176.870 -0.217 0.000 1.120 225 L CA 1.419 56.154 54.840 -0.175 0.000 0.799 225 L CB -0.593 41.367 42.059 -0.165 0.000 0.925 225 L HN 0.442 nan 8.230 nan 0.000 0.446 226 T N -4.532 109.842 114.554 -0.299 0.000 3.054 226 T HA 0.042 4.369 4.350 -0.038 0.000 0.255 226 T C 1.687 176.283 174.700 -0.173 0.000 1.035 226 T CA -0.324 61.596 62.100 -0.300 0.000 0.941 226 T CB 0.187 68.737 68.868 -0.530 0.000 1.026 226 T HN 0.147 nan 8.240 nan 0.000 0.533 227 R N 1.021 121.443 120.500 -0.130 0.000 2.073 227 R HA 0.111 4.428 4.340 -0.038 0.000 0.229 227 R C 0.666 176.932 176.300 -0.058 0.000 1.120 227 R CA 0.881 56.935 56.100 -0.077 0.000 0.967 227 R CB 0.061 30.325 30.300 -0.060 0.000 0.862 227 R HN 0.458 nan 8.270 nan 0.000 0.436 228 Q N 0.888 120.652 119.800 -0.060 0.000 2.245 228 Q HA 0.156 4.473 4.340 -0.038 0.000 0.256 228 Q C -1.260 174.715 176.000 -0.042 0.000 0.942 228 Q CA -0.843 54.935 55.803 -0.043 0.000 0.896 228 Q CB 1.910 30.626 28.738 -0.037 0.000 1.272 228 Q HN 0.144 nan 8.270 nan 0.000 0.442 229 D N 1.794 122.175 120.400 -0.031 0.000 2.304 229 D HA 0.208 4.825 4.640 -0.038 0.000 0.247 229 D C -0.126 176.162 176.300 -0.020 0.000 1.089 229 D CA -0.023 53.962 54.000 -0.025 0.000 0.910 229 D CB 0.934 41.724 40.800 -0.018 0.000 1.199 229 D HN 0.169 nan 8.370 nan 0.000 0.426 230 R N 1.541 122.031 120.500 -0.016 0.000 2.536 230 R HA 0.425 4.742 4.340 -0.038 0.000 0.279 230 R C -2.200 174.100 176.300 -0.001 0.000 1.001 230 R CA -1.630 54.464 56.100 -0.010 0.000 1.027 230 R CB 0.649 30.944 30.300 -0.009 0.000 1.096 230 R HN 0.198 nan 8.270 nan 0.000 0.502 231 P HA 0.018 nan 4.420 nan 0.000 0.269 231 P C -0.184 177.129 177.300 0.022 0.000 1.209 231 P CA -0.137 62.969 63.100 0.009 0.000 0.776 231 P CB 0.512 32.216 31.700 0.007 0.000 0.876 232 G N 0.907 109.726 108.800 0.032 0.000 2.432 232 G HA2 0.189 4.126 3.960 -0.038 0.000 0.257 232 G HA3 0.189 4.126 3.960 -0.038 0.000 0.257 232 G C 0.812 175.745 174.900 0.055 0.000 1.238 232 G CA -0.371 44.768 45.100 0.064 0.000 0.838 232 G HN 0.396 nan 8.290 nan 0.000 0.547 233 S N 0.118 115.869 115.700 0.085 0.000 2.489 233 S HA -0.083 4.364 4.470 -0.038 0.000 0.228 233 S C 2.290 176.855 174.600 -0.059 0.000 0.995 233 S CA 1.166 59.383 58.200 0.028 0.000 0.934 233 S CB 0.118 63.359 63.200 0.068 0.000 0.771 233 S HN 0.879 nan 8.310 nan 0.000 0.522 234 T N -0.592 113.880 114.554 -0.136 0.000 3.145 234 T HA 0.321 4.648 4.350 -0.038 0.000 0.255 234 T C 0.209 174.872 174.700 -0.060 0.000 1.039 234 T CA -0.330 61.666 62.100 -0.174 0.000 0.928 234 T CB 0.151 68.801 68.868 -0.365 0.000 1.029 234 T HN 0.202 nan 8.240 nan 0.000 0.554 242 H N 0.359 119.420 119.070 -0.016 0.000 2.348 242 H HA 0.380 4.912 4.556 -0.040 0.000 0.306 242 H C -1.257 174.063 175.328 -0.013 0.000 1.034 242 H CA 0.038 56.078 56.048 -0.014 0.000 1.395 242 H CB -1.328 28.427 29.762 -0.012 0.000 1.495 242 H HN 0.351 nan 8.280 nan 0.000 0.616 243 P HA 0.116 nan 4.420 nan 0.000 0.267 243 P C -0.506 176.800 177.300 0.010 0.000 1.205 243 P CA 0.563 63.656 63.100 -0.012 0.000 0.765 243 P CB 1.403 33.078 31.700 -0.041 0.000 0.828 244 I N 2.745 123.318 120.570 0.004 0.000 2.306 244 I HA 0.151 4.298 4.170 -0.038 0.000 0.288 244 I C 0.524 176.638 176.117 -0.004 0.000 1.036 244 I CA -0.213 61.090 61.300 0.005 0.000 1.221 244 I CB 1.090 39.090 38.000 -0.001 0.000 1.385 244 I HN 0.244 nan 8.210 nan 0.000 0.472 245 T N 6.198 120.751 114.554 -0.001 0.000 2.875 245 T HA 0.231 4.558 4.350 -0.038 0.000 0.284 245 T C 0.604 175.299 174.700 -0.007 0.000 0.995 245 T CA -0.398 61.698 62.100 -0.006 0.000 1.060 245 T CB 2.421 71.287 68.868 -0.003 0.000 0.967 245 T HN 0.355 nan 8.240 nan 0.000 0.476 246 L N 2.515 123.732 121.223 -0.011 0.000 2.200 246 L HA 0.500 4.817 4.340 -0.038 0.000 0.200 246 L C 0.401 177.264 176.870 -0.013 0.000 1.072 246 L CA 1.301 56.133 54.840 -0.014 0.000 0.787 246 L CB -0.142 41.908 42.059 -0.016 0.000 0.957 246 L HN 0.802 nan 8.230 nan 0.000 0.459 247 M N -2.918 116.675 119.600 -0.011 0.000 2.833 247 M HA 0.414 4.871 4.480 -0.038 0.000 0.270 247 M C -1.484 174.811 176.300 -0.009 0.000 1.209 247 M CA -0.831 54.463 55.300 -0.010 0.000 0.826 247 M CB 1.987 34.580 32.600 -0.011 0.000 1.657 247 M HN -0.311 nan 8.290 nan 0.000 0.492 248 V N 0.737 120.647 119.914 -0.007 0.000 2.769 248 V HA 0.995 5.092 4.120 -0.038 0.000 0.312 248 V C 0.179 176.269 176.094 -0.007 0.000 1.058 248 V CA 1.150 63.446 62.300 -0.007 0.000 0.952 248 V CB 1.444 33.264 31.823 -0.004 0.000 1.019 248 V HN 1.524 nan 8.190 nan 0.000 0.445 249 G N 3.862 112.658 108.800 -0.007 0.000 2.422 249 G HA2 0.199 4.136 3.960 -0.038 0.000 0.607 249 G HA3 0.199 4.136 3.960 -0.038 0.000 0.607 249 G C -0.596 174.301 174.900 -0.006 0.000 1.270 249 G CA -0.076 45.020 45.100 -0.006 0.000 0.992 249 G HN 1.393 nan 8.290 nan 0.000 0.499 250 E N 0.000 120.197 120.200 -0.005 0.000 2.725 250 E HA 0.000 4.327 4.350 -0.038 0.000 0.291 250 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 250 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 250 E HN 0.000 nan 8.360 nan 0.000 0.440