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 1bhm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEVEKEFITD EAKELLSKDK LIQQAYNEVK TSICSPIWPA TSKTFTINNT DATA SEQUENCE EKNCNGVVPI KELCYTLLED TYNWYREKPL DILKLEKKKG GPIDVYKEFI DATA SEQUENCE ENSELKRVGM EFETGNISSA HRSMNKLLLG LKHGEIDLAI ILMPIKQLAY DATA SEQUENCE YLTDRVTNFE ELEPYFELTE GQPFIFIGFN AEAYNSNVPL IPKGSDGMSK DATA SEQUENCE RSIKKWKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.036 0.000 0.988 1 M CB 0.000 32.465 32.600 -0.225 0.000 1.302 2 E N 1.306 121.516 120.200 0.016 0.000 2.256 2 E HA 0.707 5.058 4.350 0.001 0.000 0.267 2 E C -1.337 175.288 176.600 0.041 0.000 0.892 2 E CA -1.184 55.229 56.400 0.022 0.000 0.775 2 E CB 2.592 32.314 29.700 0.038 0.000 1.207 2 E HN 0.442 nan 8.360 nan 0.000 0.420 3 V N 2.224 122.147 119.914 0.014 0.000 2.406 3 V HA 0.059 4.179 4.120 0.001 0.000 0.272 3 V C 0.838 176.928 176.094 -0.006 0.000 1.043 3 V CA 0.335 62.644 62.300 0.016 0.000 0.915 3 V CB 1.062 32.878 31.823 -0.012 0.000 0.988 3 V HN 0.842 nan 8.190 nan 0.000 0.466 4 E N 3.853 124.029 120.200 -0.039 0.000 2.485 4 E HA 0.239 4.589 4.350 0.001 0.000 0.213 4 E C 0.287 176.803 176.600 -0.140 0.000 0.923 4 E CA 0.044 56.404 56.400 -0.067 0.000 1.054 4 E CB 0.692 30.361 29.700 -0.052 0.000 1.077 4 E HN 0.639 nan 8.360 nan 0.000 0.509 5 K N 0.463 120.712 120.400 -0.253 0.000 2.469 5 K HA 0.398 4.719 4.320 0.001 0.000 0.254 5 K C -1.463 174.987 176.600 -0.250 0.000 0.939 5 K CA -0.613 55.428 56.287 -0.411 0.000 0.812 5 K CB 2.453 34.311 32.500 -1.071 0.000 1.301 5 K HN -0.084 nan 8.250 nan 0.000 0.433 6 E N 1.742 121.971 120.200 0.048 0.000 2.366 6 E HA 0.416 4.767 4.350 0.001 0.000 0.278 6 E C -1.985 174.930 176.600 0.525 0.000 0.923 6 E CA -0.736 55.856 56.400 0.319 0.000 0.761 6 E CB 1.374 31.190 29.700 0.195 0.000 1.231 6 E HN 0.398 nan 8.360 nan 0.000 0.443 7 F N 5.164 125.373 119.950 0.433 0.000 2.507 7 F HA 0.582 5.109 4.527 0.001 0.000 0.328 7 F C -1.686 174.250 175.800 0.227 0.000 1.136 7 F CA -0.532 57.662 58.000 0.324 0.000 0.930 7 F CB 0.776 39.953 39.000 0.294 0.000 1.166 7 F HN 0.358 nan 8.300 nan 0.000 0.436 8 I N 5.930 126.157 120.570 -0.572 0.000 2.389 8 I HA 0.262 4.432 4.170 0.001 0.000 0.288 8 I C 0.236 175.930 176.117 -0.704 0.000 0.999 8 I CA -0.744 60.279 61.300 -0.461 0.000 1.129 8 I CB 2.156 39.993 38.000 -0.272 0.000 1.288 8 I HN 0.703 nan 8.210 nan 0.000 0.444 9 T N 0.484 114.787 114.554 -0.419 0.000 2.748 9 T HA 0.061 4.411 4.350 0.001 0.000 0.304 9 T C 0.815 175.411 174.700 -0.173 0.000 1.041 9 T CA -0.495 61.459 62.100 -0.243 0.000 1.033 9 T CB 1.016 69.915 68.868 0.052 0.000 0.995 9 T HN 0.467 nan 8.240 nan 0.000 0.536 10 D N 0.599 120.951 120.400 -0.081 0.000 2.144 10 D HA -0.067 4.573 4.640 0.001 0.000 0.200 10 D C 2.017 178.285 176.300 -0.054 0.000 0.978 10 D CA 1.226 55.190 54.000 -0.061 0.000 0.833 10 D CB -0.135 40.655 40.800 -0.017 0.000 0.961 10 D HN 0.685 nan 8.370 nan 0.000 0.470 11 E N 1.074 121.257 120.200 -0.028 0.000 2.077 11 E HA -0.088 4.263 4.350 0.001 0.000 0.193 11 E C 2.058 178.622 176.600 -0.059 0.000 0.989 11 E CA 1.169 57.553 56.400 -0.027 0.000 0.800 11 E CB -0.299 29.403 29.700 0.003 0.000 0.746 11 E HN 0.217 nan 8.360 nan 0.000 0.452 12 A N 0.874 123.648 122.820 -0.077 0.000 2.015 12 A HA -0.190 4.131 4.320 0.001 0.000 0.219 12 A C 1.822 179.310 177.584 -0.160 0.000 1.163 12 A CA 1.280 53.243 52.037 -0.122 0.000 0.646 12 A CB -0.236 18.682 19.000 -0.136 0.000 0.806 12 A HN 0.058 nan 8.150 nan 0.000 0.448 13 K N -0.378 119.931 120.400 -0.151 0.000 2.062 13 K HA -0.129 4.191 4.320 0.001 0.000 0.205 13 K C 1.908 178.435 176.600 -0.123 0.000 1.051 13 K CA 1.517 57.711 56.287 -0.154 0.000 0.941 13 K CB -0.149 32.274 32.500 -0.128 0.000 0.719 13 K HN 0.577 nan 8.250 nan 0.000 0.440 14 E N 1.087 121.231 120.200 -0.094 0.000 2.058 14 E HA -0.155 4.196 4.350 0.001 0.000 0.194 14 E C 1.981 178.531 176.600 -0.083 0.000 0.997 14 E CA 1.090 57.445 56.400 -0.074 0.000 0.801 14 E CB -0.068 29.600 29.700 -0.053 0.000 0.746 14 E HN 0.184 nan 8.360 nan 0.000 0.450 15 L N 0.324 121.490 121.223 -0.096 0.000 2.141 15 L HA -0.124 4.216 4.340 0.001 0.000 0.209 15 L C 2.322 179.115 176.870 -0.128 0.000 1.094 15 L CA 0.600 55.378 54.840 -0.103 0.000 0.763 15 L CB -0.216 41.776 42.059 -0.111 0.000 0.908 15 L HN 0.190 nan 8.230 nan 0.000 0.437 16 L N -0.496 120.629 121.223 -0.162 0.000 2.291 16 L HA -0.121 4.219 4.340 0.001 0.000 0.214 16 L C 2.659 179.441 176.870 -0.147 0.000 1.120 16 L CA 1.133 55.852 54.840 -0.202 0.000 0.799 16 L CB -0.099 41.772 42.059 -0.313 0.000 0.925 16 L HN 0.380 nan 8.230 nan 0.000 0.446 17 S N -1.168 114.463 115.700 -0.114 0.000 2.456 17 S HA -0.007 4.463 4.470 0.001 0.000 0.224 17 S C 2.064 176.626 174.600 -0.063 0.000 1.035 17 S CA 0.609 58.760 58.200 -0.083 0.000 0.940 17 S CB 0.074 63.232 63.200 -0.070 0.000 0.799 17 S HN 0.309 nan 8.310 nan 0.000 0.508 18 K N 0.911 121.273 120.400 -0.063 0.000 2.276 18 K HA 0.214 4.535 4.320 0.001 0.000 0.198 18 K C 0.694 177.265 176.600 -0.049 0.000 1.052 18 K CA 0.789 57.047 56.287 -0.049 0.000 0.984 18 K CB -0.585 31.889 32.500 -0.044 0.000 0.836 18 K HN 0.445 nan 8.250 nan 0.000 0.490 19 D N 0.696 121.057 120.400 -0.064 0.000 2.380 19 D HA 0.287 4.927 4.640 0.001 0.000 0.230 19 D C 1.179 177.435 176.300 -0.074 0.000 1.154 19 D CA 0.407 54.366 54.000 -0.067 0.000 0.859 19 D CB 1.654 42.405 40.800 -0.082 0.000 1.045 19 D HN 0.286 nan 8.370 nan 0.000 0.495 20 K N 3.843 124.211 120.400 -0.053 0.000 2.147 20 K HA -0.089 4.231 4.320 0.001 0.000 0.205 20 K C 2.061 178.622 176.600 -0.065 0.000 1.049 20 K CA 0.892 57.153 56.287 -0.045 0.000 0.936 20 K CB -0.741 31.747 32.500 -0.020 0.000 0.722 20 K HN 0.585 nan 8.250 nan 0.000 0.446 21 L N 0.067 121.241 121.223 -0.081 0.000 2.156 21 L HA -0.032 4.308 4.340 0.001 0.000 0.208 21 L C 2.375 179.056 176.870 -0.314 0.000 1.095 21 L CA 0.434 55.195 54.840 -0.131 0.000 0.770 21 L CB -0.279 41.743 42.059 -0.062 0.000 0.914 21 L HN 0.229 nan 8.230 nan 0.000 0.439 22 I N -0.247 120.176 120.570 -0.245 0.000 2.353 22 I HA -0.216 3.954 4.170 0.001 0.000 0.248 22 I C 2.484 178.481 176.117 -0.199 0.000 1.119 22 I CA 1.318 62.456 61.300 -0.271 0.000 1.417 22 I CB -0.990 36.896 38.000 -0.190 0.000 1.078 22 I HN 0.390 nan 8.210 nan 0.000 0.421 23 Q N 0.137 119.856 119.800 -0.135 0.000 2.124 23 Q HA -0.259 4.081 4.340 0.001 0.000 0.202 23 Q C 2.204 178.188 176.000 -0.026 0.000 0.977 23 Q CA 1.514 57.281 55.803 -0.059 0.000 0.850 23 Q CB -0.144 28.567 28.738 -0.044 0.000 0.901 23 Q HN 0.560 nan 8.270 nan 0.000 0.429 24 Q N 0.126 119.872 119.800 -0.089 0.000 2.079 24 Q HA -0.157 4.184 4.340 0.001 0.000 0.200 24 Q C 1.986 177.926 176.000 -0.100 0.000 0.974 24 Q CA 1.219 56.986 55.803 -0.060 0.000 0.840 24 Q CB -0.088 28.640 28.738 -0.017 0.000 0.898 24 Q HN 0.358 nan 8.270 nan 0.000 0.430 25 A N 0.125 122.726 122.820 -0.365 0.000 1.858 25 A HA -0.229 4.092 4.320 0.001 0.000 0.216 25 A C 1.923 179.535 177.584 0.047 0.000 1.190 25 A CA 1.476 53.334 52.037 -0.299 0.000 0.617 25 A CB -1.222 17.372 19.000 -0.678 0.000 0.827 25 A HN 0.674 nan 8.150 nan 0.000 0.443 26 Y N 1.339 121.559 120.300 -0.134 0.000 2.165 26 Y HA -0.258 4.292 4.550 0.001 0.000 0.286 26 Y C 2.069 177.912 175.900 -0.095 0.000 1.155 26 Y CA 2.164 60.204 58.100 -0.100 0.000 1.164 26 Y CB -0.659 37.737 38.460 -0.106 0.000 0.978 26 Y HN 0.481 nan 8.280 nan 0.000 0.513 27 N N -0.257 118.409 118.700 -0.058 0.000 2.188 27 N HA -0.154 4.586 4.740 0.001 0.000 0.184 27 N C 1.598 176.965 175.510 -0.238 0.000 1.018 27 N CA 1.316 54.271 53.050 -0.159 0.000 0.858 27 N CB -0.125 38.330 38.487 -0.053 0.000 0.989 27 N HN 0.488 nan 8.380 nan 0.000 0.426 28 E N 0.154 120.208 120.200 -0.244 0.000 2.152 28 E HA -0.090 4.261 4.350 0.001 0.000 0.192 28 E C 1.821 178.179 176.600 -0.403 0.000 0.983 28 E CA 0.591 56.680 56.400 -0.520 0.000 0.818 28 E CB 0.177 29.643 29.700 -0.391 0.000 0.758 28 E HN 0.150 nan 8.360 nan 0.000 0.467 29 V N 1.553 121.282 119.914 -0.309 0.000 2.307 29 V HA -0.220 3.900 4.120 0.001 0.000 0.245 29 V C 2.265 178.143 176.094 -0.360 0.000 1.045 29 V CA 1.471 63.546 62.300 -0.375 0.000 1.024 29 V CB -0.313 31.319 31.823 -0.319 0.000 0.651 29 V HN 0.152 nan 8.190 nan 0.000 0.449 30 K N -0.083 120.076 120.400 -0.401 0.000 2.057 30 K HA -0.150 4.171 4.320 0.001 0.000 0.207 30 K C 2.220 178.679 176.600 -0.235 0.000 1.049 30 K CA 1.971 58.041 56.287 -0.362 0.000 0.931 30 K CB -0.594 31.634 32.500 -0.454 0.000 0.714 30 K HN 0.498 nan 8.250 nan 0.000 0.440 31 T N 0.971 115.409 114.554 -0.192 0.000 2.777 31 T HA -0.076 4.274 4.350 0.001 0.000 0.266 31 T C 2.120 176.781 174.700 -0.065 0.000 1.040 31 T CA 1.548 63.596 62.100 -0.088 0.000 1.141 31 T CB -0.117 68.742 68.868 -0.015 0.000 0.868 31 T HN 0.181 nan 8.240 nan 0.000 0.444 32 S N 1.319 116.961 115.700 -0.097 0.000 2.355 32 S HA -0.019 4.452 4.470 0.001 0.000 0.222 32 S C 1.961 176.445 174.600 -0.193 0.000 1.031 32 S CA 0.645 58.791 58.200 -0.091 0.000 0.993 32 S CB -0.411 62.713 63.200 -0.126 0.000 0.859 32 S HN 0.327 nan 8.310 nan 0.000 0.453 33 I N 0.967 121.363 120.570 -0.289 0.000 2.756 33 I HA -0.032 4.138 4.170 0.001 0.000 0.262 33 I C 1.462 177.396 176.117 -0.305 0.000 1.225 33 I CA 0.586 61.651 61.300 -0.391 0.000 1.472 33 I CB -0.326 37.390 38.000 -0.473 0.000 1.094 33 I HN 0.257 nan 8.210 nan 0.000 0.454 34 C N 0.013 119.201 119.300 -0.187 0.000 2.697 34 C HA 0.122 4.582 4.460 0.001 0.000 0.267 34 C C 2.802 177.751 174.990 -0.069 0.000 1.278 34 C CA 0.667 59.613 59.018 -0.121 0.000 1.708 34 C CB -1.650 26.042 27.740 -0.080 0.000 1.860 34 C HN 0.683 nan 8.230 nan 0.000 0.589 35 S N 0.907 116.566 115.700 -0.068 0.000 2.436 35 S HA 0.040 4.510 4.470 0.001 0.000 0.228 35 S C -1.947 172.670 174.600 0.027 0.000 1.014 35 S CA 0.195 58.387 58.200 -0.013 0.000 0.950 35 S CB -1.477 61.720 63.200 -0.005 0.000 0.784 35 S HN 0.384 nan 8.310 nan 0.000 0.504 36 P HA 0.296 nan 4.420 nan 0.000 0.265 36 P C -0.276 177.229 177.300 0.342 0.000 1.193 36 P CA 0.151 63.348 63.100 0.162 0.000 0.765 36 P CB 0.343 32.094 31.700 0.084 0.000 0.823 37 I N -1.436 119.327 120.570 0.321 0.000 3.042 37 I HA 0.778 4.949 4.170 0.001 0.000 0.310 37 I C -1.296 174.835 176.117 0.023 0.000 1.117 37 I CA -0.907 60.507 61.300 0.190 0.000 1.003 37 I CB 2.960 40.998 38.000 0.062 0.000 1.228 37 I HN 0.348 nan 8.210 nan 0.000 0.443 38 W N 4.254 125.264 121.300 -0.484 0.000 3.775 38 W HA 0.407 5.068 4.660 0.001 0.000 0.315 38 W C -3.255 173.034 176.519 -0.384 0.000 1.169 38 W CA -1.167 55.817 57.345 -0.601 0.000 1.266 38 W CB 2.321 31.067 29.460 -1.190 0.000 1.269 38 W HN 0.351 nan 8.180 nan 0.000 0.471 39 P HA 0.210 nan 4.420 nan 0.000 0.297 39 P C 0.546 177.532 177.300 -0.523 0.000 1.303 39 P CA 0.284 62.793 63.100 -0.985 0.000 0.753 39 P CB 0.623 31.821 31.700 -0.837 0.000 1.281 40 A N -0.312 122.210 122.820 -0.497 0.000 2.019 40 A HA -0.125 4.196 4.320 0.001 0.000 0.219 40 A C 1.726 179.207 177.584 -0.170 0.000 1.164 40 A CA 2.343 54.229 52.037 -0.251 0.000 0.644 40 A CB -1.976 16.896 19.000 -0.213 0.000 0.805 40 A HN 0.656 nan 8.150 nan 0.000 0.449 41 T N -2.520 111.920 114.554 -0.190 0.000 3.100 41 T HA 0.195 4.545 4.350 0.001 0.000 0.253 41 T C 1.022 175.658 174.700 -0.105 0.000 1.118 41 T CA 0.619 62.642 62.100 -0.129 0.000 1.058 41 T CB -0.320 68.472 68.868 -0.127 0.000 0.953 41 T HN 0.418 nan 8.240 nan 0.000 0.515 42 S N 0.436 116.063 115.700 -0.121 0.000 2.681 42 S HA 0.586 5.056 4.470 0.001 0.000 0.270 42 S C 1.184 175.758 174.600 -0.043 0.000 1.209 42 S CA -0.015 58.136 58.200 -0.082 0.000 0.988 42 S CB 1.179 64.322 63.200 -0.094 0.000 1.006 42 S HN 0.453 nan 8.310 nan 0.000 0.558 43 K N 0.014 120.402 120.400 -0.020 0.000 2.358 43 K HA 0.346 4.666 4.320 0.001 0.000 0.197 43 K C 0.758 177.374 176.600 0.027 0.000 1.025 43 K CA 0.709 56.997 56.287 0.002 0.000 1.104 43 K CB -0.553 31.948 32.500 0.001 0.000 0.855 43 K HN 0.979 nan 8.250 nan 0.000 0.531 44 T N -3.774 110.801 114.554 0.035 0.000 2.864 44 T HA 0.690 5.041 4.350 0.001 0.000 0.289 44 T C -1.072 173.702 174.700 0.123 0.000 1.082 44 T CA -0.774 61.375 62.100 0.081 0.000 1.009 44 T CB 1.209 70.120 68.868 0.072 0.000 1.234 44 T HN 0.156 nan 8.240 nan 0.000 0.526 45 F N 1.713 121.685 119.950 0.037 0.000 2.361 45 F HA 0.563 5.090 4.527 0.000 0.000 0.364 45 F C -0.169 175.650 175.800 0.031 0.000 1.120 45 F CA -0.293 57.749 58.000 0.069 0.000 1.102 45 F CB 0.801 39.825 39.000 0.039 0.000 1.183 45 F HN 0.670 nan 8.300 nan 0.000 0.476 46 T N 7.819 122.382 114.554 0.015 0.000 2.779 46 T HA 0.459 4.809 4.350 0.001 0.000 0.280 46 T C -0.583 174.114 174.700 -0.005 0.000 0.987 46 T CA -0.409 61.712 62.100 0.035 0.000 0.966 46 T CB 1.186 70.062 68.868 0.014 0.000 0.933 46 T HN 0.575 nan 8.240 nan 0.000 0.442 47 I N 3.319 123.838 120.570 -0.085 0.000 2.460 47 I HA 0.402 4.572 4.170 0.001 0.000 0.298 47 I C 0.214 176.259 176.117 -0.119 0.000 0.989 47 I CA -0.868 60.375 61.300 -0.095 0.000 1.173 47 I CB 1.144 39.099 38.000 -0.075 0.000 1.338 47 I HN 0.449 nan 8.210 nan 0.000 0.456 48 N N 5.526 124.193 118.700 -0.053 0.000 2.468 48 N HA -0.026 4.714 4.740 0.001 0.000 0.265 48 N C -0.452 174.998 175.510 -0.100 0.000 1.199 48 N CA 0.157 53.193 53.050 -0.024 0.000 0.928 48 N CB 0.396 38.907 38.487 0.038 0.000 1.059 48 N HN 0.718 nan 8.380 nan 0.000 0.467 49 N N 1.905 120.519 118.700 -0.143 0.000 2.389 49 N HA -0.031 4.709 4.740 0.001 0.000 0.260 49 N C 0.919 176.457 175.510 0.046 0.000 1.191 49 N CA -0.273 52.578 53.050 -0.333 0.000 0.885 49 N CB -0.339 37.880 38.487 -0.447 0.000 1.162 49 N HN 0.506 nan 8.380 nan 0.000 0.512 50 T N -1.685 112.932 114.554 0.105 0.000 2.720 50 T HA -0.143 4.208 4.350 0.001 0.000 0.268 50 T C 0.471 175.296 174.700 0.208 0.000 1.037 50 T CA 1.167 63.350 62.100 0.139 0.000 1.144 50 T CB -0.288 68.637 68.868 0.095 0.000 0.864 50 T HN 0.615 nan 8.240 nan 0.000 0.444 51 E N -0.768 119.595 120.200 0.271 0.000 2.437 51 E HA 0.400 4.750 4.350 0.001 0.000 0.280 51 E C -1.371 175.342 176.600 0.188 0.000 1.044 51 E CA -1.314 55.227 56.400 0.236 0.000 0.826 51 E CB 1.038 30.807 29.700 0.115 0.000 1.358 51 E HN 0.021 nan 8.360 nan 0.000 0.459 52 K N 0.886 121.267 120.400 -0.032 0.000 2.511 52 K HA -0.069 4.251 4.320 0.001 0.000 0.280 52 K C -0.416 176.021 176.600 -0.272 0.000 1.008 52 K CA 1.204 57.224 56.287 -0.446 0.000 1.050 52 K CB -0.366 31.834 32.500 -0.499 0.000 0.889 52 K HN 0.718 nan 8.250 nan 0.000 0.484 53 N N 1.784 120.290 118.700 -0.323 0.000 2.708 53 N HA -0.275 4.465 4.740 0.001 0.000 0.249 53 N C 0.763 176.254 175.510 -0.032 0.000 1.097 53 N CA 0.611 53.573 53.050 -0.147 0.000 0.710 53 N CB -2.004 36.397 38.487 -0.143 0.000 1.032 53 N HN 0.781 nan 8.380 nan 0.000 0.551 54 C N -1.864 117.462 119.300 0.044 0.000 2.500 54 C HA 0.124 4.585 4.460 0.001 0.000 0.273 54 C C 0.755 175.772 174.990 0.045 0.000 1.428 54 C CA -0.526 58.529 59.018 0.062 0.000 1.766 54 C CB -0.679 27.122 27.740 0.102 0.000 1.817 54 C HN 0.333 nan 8.230 nan 0.000 0.543 55 N N 0.942 119.667 118.700 0.043 0.000 2.319 55 N HA 0.499 5.239 4.740 0.001 0.000 0.305 55 N C 0.011 175.512 175.510 -0.015 0.000 1.103 55 N CA 0.139 53.187 53.050 -0.004 0.000 0.815 55 N CB 1.811 40.280 38.487 -0.030 0.000 1.288 55 N HN 0.460 nan 8.380 nan 0.000 0.493 56 G N -0.628 108.149 108.800 -0.038 0.000 2.537 56 G HA2 0.335 4.295 3.960 0.001 0.000 0.273 56 G HA3 0.335 4.295 3.960 0.001 0.000 0.273 56 G C 1.096 175.973 174.900 -0.038 0.000 1.189 56 G CA -0.547 44.536 45.100 -0.029 0.000 0.881 56 G HN 0.366 nan 8.290 nan 0.000 0.535 57 V N -1.119 118.784 119.914 -0.019 0.000 3.565 57 V HA 0.042 4.162 4.120 0.001 0.000 0.260 57 V C 2.354 178.430 176.094 -0.031 0.000 1.231 57 V CA 0.910 63.202 62.300 -0.013 0.000 1.100 57 V CB -0.426 31.399 31.823 0.003 0.000 0.807 57 V HN 0.395 nan 8.190 nan 0.000 0.454 58 V N 1.271 121.170 119.914 -0.024 0.000 2.219 58 V HA -0.147 3.974 4.120 0.001 0.000 0.248 58 V C 0.445 176.538 176.094 -0.001 0.000 1.053 58 V CA 2.966 65.258 62.300 -0.014 0.000 1.009 58 V CB -2.226 29.603 31.823 0.009 0.000 0.636 58 V HN 0.489 nan 8.190 nan 0.000 0.445 59 P HA -0.083 nan 4.420 nan 0.000 0.223 59 P C 1.705 179.061 177.300 0.093 0.000 1.144 59 P CA 1.340 64.485 63.100 0.076 0.000 0.783 59 P CB -0.148 31.627 31.700 0.126 0.000 0.771 60 I N -0.358 120.241 120.570 0.049 0.000 2.493 60 I HA -0.189 3.981 4.170 0.001 0.000 0.254 60 I C 1.916 178.046 176.117 0.023 0.000 1.160 60 I CA 1.386 62.753 61.300 0.112 0.000 1.445 60 I CB -0.321 37.720 38.000 0.067 0.000 1.086 60 I HN 0.005 nan 8.210 nan 0.000 0.433 61 K N -0.176 120.159 120.400 -0.109 0.000 2.379 61 K HA 0.001 4.321 4.320 0.001 0.000 0.194 61 K C 1.637 178.175 176.600 -0.104 0.000 1.031 61 K CA 0.108 56.233 56.287 -0.269 0.000 1.037 61 K CB 0.139 32.111 32.500 -0.880 0.000 0.824 61 K HN 0.037 nan 8.250 nan 0.000 0.516 62 E N 1.802 122.031 120.200 0.049 0.000 2.055 62 E HA -0.210 4.140 4.350 0.001 0.000 0.209 62 E C 1.907 178.583 176.600 0.127 0.000 1.036 62 E CA 1.450 57.932 56.400 0.137 0.000 0.849 62 E CB -0.460 29.321 29.700 0.136 0.000 0.767 62 E HN 0.287 nan 8.360 nan 0.000 0.461 63 L N -0.142 121.139 121.223 0.095 0.000 2.201 63 L HA -0.145 4.195 4.340 0.001 0.000 0.212 63 L C 2.775 179.671 176.870 0.043 0.000 1.105 63 L CA 0.756 55.640 54.840 0.073 0.000 0.775 63 L CB -0.460 41.643 42.059 0.073 0.000 0.913 63 L HN 0.253 nan 8.230 nan 0.000 0.440 64 C N -0.489 118.815 119.300 0.006 0.000 2.462 64 C HA -0.200 4.260 4.460 0.001 0.000 0.278 64 C C 2.833 177.834 174.990 0.017 0.000 1.253 64 C CA 0.467 59.451 59.018 -0.056 0.000 1.713 64 C CB -0.620 27.058 27.740 -0.104 0.000 2.049 64 C HN 0.472 nan 8.230 nan 0.000 0.477 65 Y N 1.608 121.967 120.300 0.099 0.000 2.165 65 Y HA -0.134 4.417 4.550 0.001 0.000 0.286 65 Y C 2.876 178.801 175.900 0.041 0.000 1.155 65 Y CA 2.112 60.253 58.100 0.068 0.000 1.164 65 Y CB -1.449 37.052 38.460 0.070 0.000 0.978 65 Y HN 0.342 nan 8.280 nan 0.000 0.513 66 T N 0.336 115.014 114.554 0.206 0.000 2.720 66 T HA -0.208 4.142 4.350 0.001 0.000 0.268 66 T C 2.052 176.792 174.700 0.067 0.000 1.037 66 T CA 1.439 63.606 62.100 0.112 0.000 1.144 66 T CB -0.674 68.243 68.868 0.082 0.000 0.864 66 T HN 0.130 nan 8.240 nan 0.000 0.444 67 L N 0.413 121.671 121.223 0.059 0.000 2.027 67 L HA 0.053 4.394 4.340 0.001 0.000 0.206 67 L C 2.196 179.127 176.870 0.102 0.000 1.074 67 L CA 1.456 56.312 54.840 0.026 0.000 0.745 67 L CB -0.543 41.552 42.059 0.060 0.000 0.898 67 L HN 0.233 nan 8.230 nan 0.000 0.433 68 L N -0.992 120.313 121.223 0.137 0.000 2.017 68 L HA -0.226 4.114 4.340 0.001 0.000 0.208 68 L C 2.448 179.480 176.870 0.269 0.000 1.073 68 L CA 1.646 56.571 54.840 0.142 0.000 0.745 68 L CB -0.630 41.314 42.059 -0.191 0.000 0.894 68 L HN 0.291 nan 8.230 nan 0.000 0.432 69 E N -0.335 119.964 120.200 0.164 0.000 2.046 69 E HA -0.169 4.182 4.350 0.001 0.000 0.190 69 E C 1.519 178.134 176.600 0.025 0.000 0.982 69 E CA 1.229 57.684 56.400 0.092 0.000 0.800 69 E CB -0.004 29.735 29.700 0.064 0.000 0.756 69 E HN 0.444 nan 8.360 nan 0.000 0.449 70 D N -0.717 119.692 120.400 0.015 0.000 2.327 70 D HA 0.013 4.653 4.640 0.001 0.000 0.205 70 D C 1.372 177.626 176.300 -0.077 0.000 0.989 70 D CA 0.825 54.808 54.000 -0.028 0.000 0.873 70 D CB 0.342 41.128 40.800 -0.023 0.000 0.955 70 D HN 0.011 nan 8.370 nan 0.000 0.515 71 T N -0.969 113.500 114.554 -0.141 0.000 3.000 71 T HA 0.042 4.392 4.350 0.001 0.000 0.248 71 T C 0.771 175.265 174.700 -0.343 0.000 1.034 71 T CA 0.172 62.084 62.100 -0.313 0.000 1.060 71 T CB 0.370 68.904 68.868 -0.556 0.000 0.983 71 T HN 0.080 nan 8.240 nan 0.000 0.482 72 Y N 1.453 121.832 120.300 0.132 0.000 2.467 72 Y HA 0.367 4.917 4.550 0.000 0.000 0.250 72 Y C 0.722 176.711 175.900 0.148 0.000 1.155 72 Y CA -1.227 57.007 58.100 0.222 0.000 1.249 72 Y CB -0.103 38.620 38.460 0.439 0.000 1.146 72 Y HN 0.060 nan 8.280 nan 0.000 0.524 73 N N -0.947 117.851 118.700 0.163 0.000 2.758 73 N HA -0.198 4.542 4.740 0.001 0.000 0.248 73 N C -1.221 174.152 175.510 -0.229 0.000 1.076 73 N CA 0.766 53.764 53.050 -0.086 0.000 0.696 73 N CB -1.572 36.846 38.487 -0.114 0.000 0.979 73 N HN 0.349 nan 8.380 nan 0.000 0.550 74 W N 0.241 121.414 121.300 -0.211 0.000 2.359 74 W HA 0.552 5.212 4.660 0.001 0.000 0.344 74 W C 0.848 177.204 176.519 -0.273 0.000 1.170 74 W CA -0.197 57.077 57.345 -0.119 0.000 1.296 74 W CB 0.374 29.867 29.460 0.055 0.000 1.197 74 W HN -0.003 nan 8.180 nan 0.000 0.618 75 Y N 0.945 121.507 120.300 0.437 0.000 2.567 75 Y HA 0.589 5.140 4.550 0.001 0.000 0.333 75 Y C 0.581 176.686 175.900 0.342 0.000 1.106 75 Y CA -1.301 57.032 58.100 0.388 0.000 1.157 75 Y CB 1.137 39.923 38.460 0.543 0.000 1.277 75 Y HN -0.002 nan 8.280 nan 0.000 0.490 76 R N 0.519 121.270 120.500 0.419 0.000 2.668 76 R HA 0.288 4.628 4.340 0.001 0.000 0.279 76 R C -0.573 175.867 176.300 0.232 0.000 0.976 76 R CA -0.932 55.311 56.100 0.238 0.000 0.978 76 R CB 0.953 31.304 30.300 0.085 0.000 1.133 76 R HN 0.841 nan 8.270 nan 0.000 0.484 77 E N 0.156 120.437 120.200 0.136 0.000 2.252 77 E HA -0.247 4.103 4.350 0.001 0.000 0.218 77 E C -0.636 175.991 176.600 0.046 0.000 1.253 77 E CA 0.661 57.113 56.400 0.087 0.000 0.705 77 E CB -0.897 28.855 29.700 0.087 0.000 1.172 77 E HN 0.286 nan 8.360 nan 0.000 0.369 78 K N 1.714 122.059 120.400 -0.091 0.000 2.258 78 K HA 0.280 4.600 4.320 0.001 0.000 0.284 78 K C -2.512 173.874 176.600 -0.356 0.000 1.051 78 K CA -2.007 54.004 56.287 -0.459 0.000 0.923 78 K CB 0.911 32.837 32.500 -0.957 0.000 1.046 78 K HN -0.133 nan 8.250 nan 0.000 0.474 79 P HA 0.228 nan 4.420 nan 0.000 0.284 79 P C -0.793 176.366 177.300 -0.234 0.000 1.258 79 P CA -0.534 62.460 63.100 -0.178 0.000 0.824 79 P CB 0.997 32.649 31.700 -0.080 0.000 1.038 80 L N 2.360 123.485 121.223 -0.164 0.000 2.312 80 L HA 0.202 4.542 4.340 0.001 0.000 0.281 80 L C 1.415 178.222 176.870 -0.105 0.000 1.070 80 L CA -0.432 54.318 54.840 -0.149 0.000 0.805 80 L CB 0.502 42.493 42.059 -0.112 0.000 1.174 80 L HN 0.258 nan 8.230 nan 0.000 0.434 81 D N 1.730 122.076 120.400 -0.090 0.000 2.117 81 D HA -0.190 4.450 4.640 0.001 0.000 0.197 81 D C 1.846 178.110 176.300 -0.061 0.000 0.987 81 D CA 1.217 55.184 54.000 -0.055 0.000 0.829 81 D CB 0.125 40.909 40.800 -0.028 0.000 0.961 81 D HN 0.512 nan 8.370 nan 0.000 0.460 82 I N 0.407 120.921 120.570 -0.094 0.000 2.423 82 I HA -0.209 3.961 4.170 0.001 0.000 0.254 82 I C 1.812 177.854 176.117 -0.125 0.000 1.151 82 I CA 1.164 62.371 61.300 -0.155 0.000 1.421 82 I CB -0.057 37.714 38.000 -0.382 0.000 1.079 82 I HN -0.024 nan 8.210 nan 0.000 0.431 83 L N -0.323 120.841 121.223 -0.099 0.000 2.189 83 L HA 0.035 4.375 4.340 0.001 0.000 0.199 83 L C 2.805 179.646 176.870 -0.047 0.000 1.074 83 L CA 1.036 55.833 54.840 -0.071 0.000 0.783 83 L CB -1.247 40.776 42.059 -0.060 0.000 0.955 83 L HN 0.066 nan 8.230 nan 0.000 0.460 84 K N 0.948 121.322 120.400 -0.044 0.000 2.025 84 K HA -0.063 4.258 4.320 0.001 0.000 0.207 84 K C 1.805 178.393 176.600 -0.020 0.000 1.049 84 K CA 1.630 57.901 56.287 -0.027 0.000 0.933 84 K CB -1.073 31.414 32.500 -0.022 0.000 0.714 84 K HN 0.256 nan 8.250 nan 0.000 0.438 85 L N -0.265 120.945 121.223 -0.022 0.000 2.145 85 L HA 0.058 4.398 4.340 0.001 0.000 0.201 85 L C 3.275 180.138 176.870 -0.012 0.000 1.075 85 L CA 1.340 56.172 54.840 -0.012 0.000 0.773 85 L CB -0.695 41.360 42.059 -0.006 0.000 0.936 85 L HN 0.608 nan 8.230 nan 0.000 0.451 86 E N 1.459 121.648 120.200 -0.019 0.000 2.014 86 E HA -0.183 4.167 4.350 0.001 0.000 0.190 86 E C 2.130 178.720 176.600 -0.017 0.000 0.980 86 E CA 1.356 57.748 56.400 -0.015 0.000 0.807 86 E CB -0.416 29.275 29.700 -0.015 0.000 0.770 86 E HN 0.412 nan 8.360 nan 0.000 0.451 87 K N -0.923 119.459 120.400 -0.030 0.000 2.296 87 K HA 0.188 4.509 4.320 0.001 0.000 0.200 87 K C 1.305 177.895 176.600 -0.017 0.000 1.048 87 K CA 0.971 57.244 56.287 -0.024 0.000 0.966 87 K CB 0.290 32.770 32.500 -0.034 0.000 0.754 87 K HN 0.390 nan 8.250 nan 0.000 0.466 88 K N 1.267 121.656 120.400 -0.018 0.000 3.156 88 K HA -0.242 4.078 4.320 0.001 0.000 0.266 88 K C -0.242 176.351 176.600 -0.011 0.000 0.966 88 K CA 1.833 58.113 56.287 -0.012 0.000 0.719 88 K CB -2.467 30.028 32.500 -0.007 0.000 1.333 88 K HN 0.307 nan 8.250 nan 0.000 0.468 89 K N -1.422 118.969 120.400 -0.014 0.000 2.579 89 K HA 0.605 4.925 4.320 0.001 0.000 0.257 89 K C -0.163 176.429 176.600 -0.014 0.000 0.950 89 K CA 0.859 57.139 56.287 -0.011 0.000 0.862 89 K CB 1.162 33.657 32.500 -0.008 0.000 1.317 89 K HN 1.769 nan 8.250 nan 0.000 0.436 90 G N 1.334 110.129 108.800 -0.009 0.000 2.627 90 G HA2 0.342 4.303 3.960 0.001 0.000 0.680 90 G HA3 0.342 4.303 3.960 0.001 0.000 0.680 90 G C -0.224 174.671 174.900 -0.008 0.000 1.341 90 G CA -0.452 44.643 45.100 -0.008 0.000 0.835 90 G HN 0.839 nan 8.290 nan 0.000 0.643 91 G N 1.268 110.067 108.800 -0.001 0.000 2.543 91 G HA2 0.879 4.840 3.960 0.001 0.000 0.290 91 G HA3 0.879 4.840 3.960 0.001 0.000 0.290 91 G C -1.825 173.071 174.900 -0.007 0.000 1.310 91 G CA -0.578 44.523 45.100 0.001 0.000 1.025 91 G HN 0.703 nan 8.290 nan 0.000 0.502 92 P HA 0.432 nan 4.420 nan 0.000 0.310 92 P C -0.392 176.906 177.300 -0.004 0.000 1.309 92 P CA -0.690 62.394 63.100 -0.027 0.000 0.769 92 P CB 1.419 33.102 31.700 -0.027 0.000 1.327 93 I N 0.436 120.996 120.570 -0.018 0.000 2.440 93 I HA 0.056 4.226 4.170 0.001 0.000 0.294 93 I C 1.685 177.849 176.117 0.078 0.000 0.995 93 I CA 0.002 61.320 61.300 0.031 0.000 1.306 93 I CB 0.987 38.988 38.000 0.002 0.000 1.407 93 I HN 0.336 nan 8.210 nan 0.000 0.501 94 D N 4.090 124.565 120.400 0.125 0.000 2.087 94 D HA -0.094 4.546 4.640 0.001 0.000 0.192 94 D C 0.099 176.517 176.300 0.196 0.000 0.993 94 D CA 1.611 55.703 54.000 0.154 0.000 0.828 94 D CB 0.397 41.324 40.800 0.213 0.000 0.968 94 D HN 0.164 nan 8.370 nan 0.000 0.448 95 V N -0.783 119.292 119.914 0.268 0.000 2.876 95 V HA 0.503 4.623 4.120 0.001 0.000 0.312 95 V C -1.046 175.352 176.094 0.507 0.000 1.085 95 V CA -1.063 61.462 62.300 0.375 0.000 0.945 95 V CB 2.146 34.172 31.823 0.337 0.000 1.017 95 V HN 0.154 nan 8.190 nan 0.000 0.428 96 Y N 2.075 122.639 120.300 0.440 0.000 2.558 96 Y HA 0.701 5.251 4.550 0.001 0.000 0.333 96 Y C -0.940 175.114 175.900 0.257 0.000 1.125 96 Y CA -0.812 57.473 58.100 0.309 0.000 1.039 96 Y CB 1.992 40.467 38.460 0.025 0.000 1.331 96 Y HN 0.717 nan 8.280 nan 0.000 0.456 97 K N 3.582 123.555 120.400 -0.713 0.000 2.542 97 K HA 0.358 4.679 4.320 0.001 0.000 0.259 97 K C -1.792 174.256 176.600 -0.920 0.000 0.932 97 K CA -0.656 55.096 56.287 -0.892 0.000 0.820 97 K CB 1.980 33.512 32.500 -1.614 0.000 1.345 97 K HN 0.817 nan 8.250 nan 0.000 0.432 98 E N 2.739 122.560 120.200 -0.632 0.000 2.156 98 E HA 0.281 4.632 4.350 0.001 0.000 0.279 98 E C -1.282 175.081 176.600 -0.396 0.000 0.965 98 E CA -0.556 55.640 56.400 -0.340 0.000 0.789 98 E CB 0.953 30.596 29.700 -0.096 0.000 1.098 98 E HN 0.222 nan 8.360 nan 0.000 0.397 99 F N 3.464 123.284 119.950 -0.217 0.000 2.402 99 F HA 0.445 4.972 4.527 0.000 0.000 0.355 99 F C 0.113 175.856 175.800 -0.095 0.000 1.123 99 F CA -0.496 57.406 58.000 -0.164 0.000 1.021 99 F CB 0.791 39.690 39.000 -0.169 0.000 1.160 99 F HN 0.233 nan 8.300 nan 0.000 0.451 100 I N 2.804 123.406 120.570 0.054 0.000 2.569 100 I HA 0.398 4.568 4.170 0.001 0.000 0.296 100 I C -0.767 175.373 176.117 0.039 0.000 1.028 100 I CA -0.611 60.713 61.300 0.039 0.000 1.082 100 I CB 2.377 40.381 38.000 0.007 0.000 1.264 100 I HN 0.502 nan 8.210 nan 0.000 0.429 101 E N 6.342 126.562 120.200 0.034 0.000 2.448 101 E HA 0.229 4.580 4.350 0.001 0.000 0.288 101 E C -0.707 175.904 176.600 0.019 0.000 0.936 101 E CA -0.267 56.150 56.400 0.027 0.000 0.809 101 E CB 0.827 30.547 29.700 0.033 0.000 1.408 101 E HN 0.757 nan 8.360 nan 0.000 0.393 102 N N 0.777 119.486 118.700 0.014 0.000 1.424 102 N HA -0.276 4.464 4.740 0.001 0.000 0.147 102 N C 0.908 176.425 175.510 0.011 0.000 0.709 102 N CA 2.184 55.240 53.050 0.011 0.000 1.052 102 N CB -1.366 37.126 38.487 0.009 0.000 1.281 102 N HN 0.446 nan 8.380 nan 0.000 0.478 103 S N 1.081 116.786 115.700 0.010 0.000 2.496 103 S HA 0.021 4.492 4.470 0.001 0.000 0.224 103 S C 0.696 175.303 174.600 0.011 0.000 0.996 103 S CA 0.344 58.549 58.200 0.010 0.000 0.927 103 S CB 0.279 63.484 63.200 0.007 0.000 0.774 103 S HN 0.362 nan 8.310 nan 0.000 0.524 104 E N 1.143 121.350 120.200 0.012 0.000 2.301 104 E HA 0.417 4.767 4.350 0.001 0.000 0.275 104 E C -1.262 175.351 176.600 0.022 0.000 1.030 104 E CA -0.358 56.050 56.400 0.013 0.000 0.852 104 E CB 0.906 30.611 29.700 0.009 0.000 1.060 104 E HN 0.114 nan 8.360 nan 0.000 0.401 105 L N 3.915 125.151 121.223 0.022 0.000 2.436 105 L HA 0.469 4.809 4.340 0.001 0.000 0.268 105 L C -1.719 175.167 176.870 0.026 0.000 0.974 105 L CA -0.518 54.340 54.840 0.031 0.000 0.826 105 L CB 1.598 43.675 42.059 0.030 0.000 1.291 105 L HN 0.241 nan 8.230 nan 0.000 0.406 106 K N 4.654 125.080 120.400 0.043 0.000 2.471 106 K HA 0.538 4.858 4.320 0.001 0.000 0.252 106 K C -1.130 175.486 176.600 0.027 0.000 0.938 106 K CA -0.578 55.718 56.287 0.015 0.000 0.796 106 K CB 2.454 34.935 32.500 -0.031 0.000 1.161 106 K HN 0.652 nan 8.250 nan 0.000 0.425 107 R N 1.304 121.794 120.500 -0.016 0.000 2.295 107 R HA 0.489 4.829 4.340 0.001 0.000 0.324 107 R C -0.445 175.807 176.300 -0.081 0.000 0.968 107 R CA -0.694 55.355 56.100 -0.085 0.000 0.837 107 R CB 1.422 31.737 30.300 0.026 0.000 1.133 107 R HN 0.169 nan 8.270 nan 0.000 0.450 108 V N 2.081 121.901 119.914 -0.156 0.000 2.495 108 V HA 0.613 4.734 4.120 0.001 0.000 0.298 108 V C 0.438 176.586 176.094 0.090 0.000 1.031 108 V CA -0.863 61.426 62.300 -0.019 0.000 0.871 108 V CB 1.943 33.804 31.823 0.065 0.000 0.988 108 V HN 0.925 nan 8.190 nan 0.000 0.432 109 G N 3.789 112.675 108.800 0.143 0.000 2.400 109 G HA2 0.770 4.731 3.960 0.001 0.000 0.333 109 G HA3 0.770 4.731 3.960 0.001 0.000 0.333 109 G C -0.978 174.006 174.900 0.139 0.000 1.143 109 G CA -0.552 44.676 45.100 0.214 0.000 0.914 109 G HN 0.658 nan 8.290 nan 0.000 0.480 110 M N 0.875 120.584 119.600 0.180 0.000 2.520 110 M HA 0.473 4.953 4.480 0.001 0.000 0.280 110 M C -1.934 174.461 176.300 0.159 0.000 1.232 110 M CA -0.667 54.702 55.300 0.114 0.000 0.892 110 M CB 2.550 35.209 32.600 0.097 0.000 1.728 110 M HN 0.422 nan 8.290 nan 0.000 0.475 111 E N 3.056 123.353 120.200 0.162 0.000 2.263 111 E HA 0.320 4.671 4.350 0.001 0.000 0.268 111 E C -1.929 174.854 176.600 0.304 0.000 0.884 111 E CA -0.490 56.048 56.400 0.231 0.000 0.766 111 E CB 2.671 32.489 29.700 0.196 0.000 1.196 111 E HN 0.555 nan 8.360 nan 0.000 0.416 112 F N 3.584 123.623 119.950 0.148 0.000 2.334 112 F HA 0.231 4.758 4.527 0.001 0.000 0.365 112 F C 0.041 175.928 175.800 0.146 0.000 1.124 112 F CA -1.059 57.009 58.000 0.113 0.000 1.166 112 F CB 0.402 39.405 39.000 0.006 0.000 1.355 112 F HN 0.218 nan 8.300 nan 0.000 0.532 113 E N 3.771 124.265 120.200 0.490 0.000 2.129 113 E HA 0.132 4.482 4.350 0.001 0.000 0.283 113 E C 0.729 177.480 176.600 0.252 0.000 1.080 113 E CA 0.189 56.765 56.400 0.293 0.000 0.867 113 E CB 0.941 30.781 29.700 0.233 0.000 1.056 113 E HN 0.655 nan 8.360 nan 0.000 0.404 114 T N -0.538 114.089 114.554 0.123 0.000 3.091 114 T HA 0.268 4.618 4.350 0.001 0.000 0.277 114 T C 0.852 175.587 174.700 0.059 0.000 0.996 114 T CA -0.264 61.888 62.100 0.087 0.000 0.897 114 T CB 0.627 69.499 68.868 0.008 0.000 1.109 114 T HN 0.274 nan 8.240 nan 0.000 0.534 115 G N 1.464 110.304 108.800 0.067 0.000 2.553 115 G HA2 0.290 4.250 3.960 0.001 0.000 0.278 115 G HA3 0.290 4.250 3.960 0.001 0.000 0.278 115 G C -0.031 174.900 174.900 0.052 0.000 1.349 115 G CA -0.725 44.406 45.100 0.051 0.000 1.037 115 G HN 0.388 nan 8.290 nan 0.000 0.508 116 N N -0.865 117.859 118.700 0.039 0.000 2.329 116 N HA -0.102 4.638 4.740 0.001 0.000 0.237 116 N C 1.608 177.149 175.510 0.052 0.000 1.258 116 N CA -0.293 52.777 53.050 0.034 0.000 0.866 116 N CB 0.675 39.173 38.487 0.019 0.000 1.102 116 N HN 0.285 nan 8.380 nan 0.000 0.440 117 I N 3.106 123.707 120.570 0.051 0.000 2.264 117 I HA -0.296 3.875 4.170 0.001 0.000 0.248 117 I C 2.406 178.596 176.117 0.123 0.000 1.111 117 I CA 1.908 63.255 61.300 0.078 0.000 1.382 117 I CB -0.569 37.468 38.000 0.062 0.000 1.060 117 I HN 0.727 nan 8.210 nan 0.000 0.418 118 S N -1.260 114.477 115.700 0.061 0.000 2.399 118 S HA -0.212 4.258 4.470 0.001 0.000 0.231 118 S C 2.202 176.850 174.600 0.080 0.000 1.022 118 S CA 1.445 59.659 58.200 0.023 0.000 0.983 118 S CB -1.128 62.038 63.200 -0.058 0.000 0.803 118 S HN 0.540 nan 8.310 nan 0.000 0.480 119 S N 1.644 117.390 115.700 0.077 0.000 2.399 119 S HA 0.071 4.541 4.470 0.001 0.000 0.231 119 S C 2.054 176.724 174.600 0.117 0.000 1.022 119 S CA 0.994 59.244 58.200 0.083 0.000 0.983 119 S CB -0.846 62.396 63.200 0.071 0.000 0.803 119 S HN 0.801 nan 8.310 nan 0.000 0.480 120 A N 0.573 123.471 122.820 0.129 0.000 2.019 120 A HA -0.110 4.210 4.320 0.001 0.000 0.219 120 A C 1.905 179.527 177.584 0.064 0.000 1.164 120 A CA 1.297 53.398 52.037 0.108 0.000 0.644 120 A CB -0.841 18.206 19.000 0.078 0.000 0.805 120 A HN 0.728 nan 8.150 nan 0.000 0.449 121 H N -1.159 117.906 119.070 -0.009 0.000 2.428 121 H HA -0.039 4.517 4.556 0.001 0.000 0.296 121 H C 2.342 177.675 175.328 0.009 0.000 1.062 121 H CA 1.524 57.543 56.048 -0.048 0.000 1.350 121 H CB 0.044 29.720 29.762 -0.143 0.000 1.403 121 H HN 0.559 nan 8.280 nan 0.000 0.533 122 R N 0.736 121.328 120.500 0.154 0.000 2.062 122 R HA -0.094 4.247 4.340 0.001 0.000 0.231 122 R C 2.381 178.748 176.300 0.113 0.000 1.136 122 R CA 1.472 57.635 56.100 0.106 0.000 0.948 122 R CB 0.092 30.439 30.300 0.078 0.000 0.845 122 R HN 0.068 nan 8.270 nan 0.000 0.430 123 S N 0.999 116.775 115.700 0.127 0.000 2.370 123 S HA -0.230 4.241 4.470 0.001 0.000 0.226 123 S C 1.851 176.565 174.600 0.191 0.000 1.033 123 S CA 1.725 60.014 58.200 0.148 0.000 1.011 123 S CB -0.281 63.021 63.200 0.170 0.000 0.852 123 S HN 0.384 nan 8.310 nan 0.000 0.457 124 M N 1.763 121.481 119.600 0.195 0.000 2.067 124 M HA -0.180 4.300 4.480 0.001 0.000 0.260 124 M C 1.772 178.211 176.300 0.232 0.000 1.069 124 M CA 1.659 57.108 55.300 0.248 0.000 1.117 124 M CB -0.455 32.217 32.600 0.119 0.000 1.334 124 M HN 0.348 nan 8.290 nan 0.000 0.407 125 N N -0.193 118.600 118.700 0.155 0.000 2.166 125 N HA -0.216 4.524 4.740 0.001 0.000 0.186 125 N C 1.705 177.294 175.510 0.131 0.000 1.019 125 N CA 1.356 54.487 53.050 0.135 0.000 0.856 125 N CB -0.199 38.348 38.487 0.101 0.000 0.993 125 N HN 0.373 nan 8.380 nan 0.000 0.426 126 K N 1.761 122.231 120.400 0.118 0.000 2.026 126 K HA -0.131 4.190 4.320 0.001 0.000 0.208 126 K C 1.900 178.559 176.600 0.099 0.000 1.048 126 K CA 1.082 57.422 56.287 0.088 0.000 0.929 126 K CB -0.159 32.380 32.500 0.065 0.000 0.713 126 K HN 0.122 nan 8.250 nan 0.000 0.439 127 L N 0.878 122.186 121.223 0.141 0.000 2.083 127 L HA -0.180 4.160 4.340 0.001 0.000 0.209 127 L C 2.497 179.460 176.870 0.155 0.000 1.083 127 L CA 0.283 55.184 54.840 0.103 0.000 0.752 127 L CB -0.444 41.640 42.059 0.042 0.000 0.899 127 L HN 0.219 nan 8.230 nan 0.000 0.433 128 L N -0.294 121.090 121.223 0.268 0.000 2.013 128 L HA -0.247 4.094 4.340 0.001 0.000 0.212 128 L C 2.404 179.384 176.870 0.182 0.000 1.073 128 L CA 1.736 56.736 54.840 0.266 0.000 0.753 128 L CB -0.791 41.407 42.059 0.232 0.000 0.890 128 L HN 0.159 nan 8.230 nan 0.000 0.432 129 L N -0.639 120.674 121.223 0.150 0.000 2.046 129 L HA -0.071 4.269 4.340 0.001 0.000 0.208 129 L C 2.263 179.218 176.870 0.142 0.000 1.077 129 L CA 2.086 57.010 54.840 0.139 0.000 0.747 129 L CB -1.139 40.956 42.059 0.061 0.000 0.896 129 L HN 0.299 nan 8.230 nan 0.000 0.432 130 G N -1.196 107.651 108.800 0.080 0.000 2.484 130 G HA2 -0.131 3.830 3.960 0.001 0.000 0.218 130 G HA3 -0.131 3.830 3.960 0.001 0.000 0.218 130 G C 1.568 176.523 174.900 0.092 0.000 1.130 130 G CA 0.654 45.794 45.100 0.066 0.000 0.784 130 G HN 0.398 nan 8.290 nan 0.000 0.543 131 L N 0.257 121.532 121.223 0.087 0.000 2.072 131 L HA 0.011 4.352 4.340 0.001 0.000 0.205 131 L C 2.809 179.727 176.870 0.080 0.000 1.079 131 L CA 1.575 56.455 54.840 0.065 0.000 0.752 131 L CB -0.222 41.877 42.059 0.066 0.000 0.906 131 L HN 0.275 nan 8.230 nan 0.000 0.436 132 K N -0.712 119.757 120.400 0.116 0.000 2.211 132 K HA -0.169 4.151 4.320 0.001 0.000 0.203 132 K C 1.561 178.137 176.600 -0.040 0.000 1.050 132 K CA 1.301 57.625 56.287 0.061 0.000 0.945 132 K CB -0.096 32.459 32.500 0.092 0.000 0.732 132 K HN 0.452 nan 8.250 nan 0.000 0.451 133 H N -0.549 118.534 119.070 0.023 0.000 2.524 133 H HA 0.109 4.666 4.556 0.001 0.000 0.280 133 H C 0.523 175.857 175.328 0.011 0.000 1.018 133 H CA 0.412 56.469 56.048 0.015 0.000 1.165 133 H CB 0.653 30.421 29.762 0.010 0.000 1.411 133 H HN 0.590 nan 8.280 nan 0.000 0.569 134 G N 1.887 110.730 108.800 0.072 0.000 2.179 134 G HA2 -0.314 3.647 3.960 0.001 0.000 0.257 134 G HA3 -0.314 3.647 3.960 0.001 0.000 0.257 134 G C 0.806 175.738 174.900 0.054 0.000 1.010 134 G CA 0.602 45.729 45.100 0.046 0.000 0.736 134 G HN 0.517 nan 8.290 nan 0.000 0.513 135 E N -0.812 119.426 120.200 0.064 0.000 2.400 135 E HA 0.252 4.603 4.350 0.001 0.000 0.195 135 E C 1.374 178.012 176.600 0.064 0.000 1.012 135 E CA 0.945 57.372 56.400 0.045 0.000 0.875 135 E CB 0.326 30.032 29.700 0.010 0.000 0.859 135 E HN 0.887 nan 8.360 nan 0.000 0.498 136 I N -2.753 117.852 120.570 0.057 0.000 2.865 136 I HA 0.349 4.519 4.170 0.001 0.000 0.302 136 I C -0.310 175.815 176.117 0.012 0.000 1.140 136 I CA -0.902 60.434 61.300 0.061 0.000 1.021 136 I CB 2.308 40.350 38.000 0.070 0.000 1.233 136 I HN -0.339 nan 8.210 nan 0.000 0.427 137 D N 2.566 122.959 120.400 -0.011 0.000 2.392 137 D HA 0.253 4.893 4.640 0.001 0.000 0.206 137 D C -0.087 176.169 176.300 -0.073 0.000 1.046 137 D CA 0.820 54.798 54.000 -0.035 0.000 0.865 137 D CB 1.493 42.270 40.800 -0.037 0.000 0.969 137 D HN 0.386 nan 8.370 nan 0.000 0.509 138 L N 0.073 121.237 121.223 -0.099 0.000 2.505 138 L HA 0.631 4.972 4.340 0.001 0.000 0.259 138 L C -2.091 174.638 176.870 -0.234 0.000 0.952 138 L CA -0.810 53.935 54.840 -0.158 0.000 0.840 138 L CB 2.168 44.144 42.059 -0.137 0.000 1.358 138 L HN -0.154 nan 8.230 nan 0.000 0.409 139 A N 5.135 127.675 122.820 -0.466 0.000 2.355 139 A HA 0.913 5.234 4.320 0.001 0.000 0.317 139 A C -1.151 176.016 177.584 -0.695 0.000 1.094 139 A CA -0.467 51.154 52.037 -0.695 0.000 0.764 139 A CB 0.983 19.249 19.000 -1.223 0.000 1.230 139 A HN 0.661 nan 8.150 nan 0.000 0.448 140 I N 2.240 122.578 120.570 -0.386 0.000 2.582 140 I HA 0.452 4.622 4.170 0.001 0.000 0.292 140 I C -0.987 175.075 176.117 -0.092 0.000 1.066 140 I CA -0.321 60.853 61.300 -0.211 0.000 1.053 140 I CB 2.087 40.035 38.000 -0.087 0.000 1.241 140 I HN 0.486 nan 8.210 nan 0.000 0.421 141 I N 6.532 127.088 120.570 -0.024 0.000 2.447 141 I HA 0.415 4.586 4.170 0.001 0.000 0.287 141 I C -0.775 175.437 176.117 0.157 0.000 1.023 141 I CA -0.534 60.843 61.300 0.128 0.000 1.083 141 I CB 1.925 40.083 38.000 0.263 0.000 1.245 141 I HN 0.300 nan 8.210 nan 0.000 0.434 142 L N 7.710 129.016 121.223 0.139 0.000 2.317 142 L HA 0.695 5.035 4.340 0.001 0.000 0.281 142 L C -0.224 176.807 176.870 0.268 0.000 1.024 142 L CA -0.507 54.395 54.840 0.103 0.000 0.810 142 L CB 1.571 43.465 42.059 -0.275 0.000 1.240 142 L HN 0.611 nan 8.230 nan 0.000 0.427 143 M N 1.976 121.719 119.600 0.238 0.000 2.773 143 M HA 0.614 5.095 4.480 0.001 0.000 0.270 143 M C -3.007 172.960 176.300 -0.554 0.000 1.238 143 M CA -1.914 53.446 55.300 0.099 0.000 0.832 143 M CB 2.059 34.755 32.600 0.160 0.000 1.672 143 M HN 0.039 nan 8.290 nan 0.000 0.480 144 P HA 0.436 nan 4.420 nan 0.000 0.276 144 P C -0.752 176.326 177.300 -0.369 0.000 1.261 144 P CA -0.485 61.974 63.100 -1.068 0.000 0.800 144 P CB 0.513 31.901 31.700 -0.521 0.000 1.066 145 I N -2.096 118.312 120.570 -0.269 0.000 2.797 145 I HA 0.321 4.491 4.170 0.001 0.000 0.310 145 I C 1.611 177.727 176.117 -0.002 0.000 0.990 145 I CA -0.867 60.391 61.300 -0.071 0.000 1.228 145 I CB 0.967 38.914 38.000 -0.089 0.000 1.406 145 I HN 0.282 nan 8.210 nan 0.000 0.534 146 K N 1.442 121.867 120.400 0.042 0.000 2.113 146 K HA -0.254 4.066 4.320 0.001 0.000 0.208 146 K C 1.923 178.572 176.600 0.082 0.000 1.047 146 K CA 2.200 58.520 56.287 0.056 0.000 0.928 146 K CB -0.084 32.444 32.500 0.047 0.000 0.716 146 K HN 0.838 nan 8.250 nan 0.000 0.446 147 Q N 0.400 120.244 119.800 0.074 0.000 2.124 147 Q HA -0.174 4.166 4.340 0.001 0.000 0.202 147 Q C 2.145 178.324 176.000 0.299 0.000 0.977 147 Q CA 1.179 57.046 55.803 0.105 0.000 0.850 147 Q CB -0.005 28.754 28.738 0.035 0.000 0.901 147 Q HN 0.294 nan 8.270 nan 0.000 0.429 148 L N 0.292 121.688 121.223 0.288 0.000 2.072 148 L HA 0.049 4.389 4.340 0.001 0.000 0.205 148 L C 2.086 179.131 176.870 0.291 0.000 1.079 148 L CA 1.998 57.059 54.840 0.368 0.000 0.752 148 L CB -0.669 41.497 42.059 0.178 0.000 0.906 148 L HN 0.175 nan 8.230 nan 0.000 0.436 149 A N -1.708 121.204 122.820 0.154 0.000 2.172 149 A HA -0.226 4.094 4.320 0.001 0.000 0.216 149 A C 2.137 179.767 177.584 0.076 0.000 1.154 149 A CA 1.111 53.208 52.037 0.100 0.000 0.701 149 A CB -1.145 17.883 19.000 0.047 0.000 0.789 149 A HN 0.657 nan 8.150 nan 0.000 0.465 150 Y N -0.877 119.391 120.300 -0.053 0.000 2.333 150 Y HA -0.198 4.352 4.550 0.001 0.000 0.290 150 Y C 1.179 176.868 175.900 -0.352 0.000 1.144 150 Y CA 1.647 59.592 58.100 -0.258 0.000 1.228 150 Y CB -0.174 38.024 38.460 -0.437 0.000 0.985 150 Y HN 0.410 nan 8.280 nan 0.000 0.542 151 Y N -0.054 120.334 120.300 0.146 0.000 2.493 151 Y HA 0.291 4.841 4.550 0.001 0.000 0.275 151 Y C -0.033 175.881 175.900 0.025 0.000 1.183 151 Y CA -0.323 57.831 58.100 0.089 0.000 1.258 151 Y CB -0.068 38.530 38.460 0.230 0.000 1.108 151 Y HN -0.072 nan 8.280 nan 0.000 0.521 152 L N -1.253 120.019 121.223 0.081 0.000 2.298 152 L HA 0.446 4.786 4.340 0.001 0.000 0.268 152 L C 0.560 177.424 176.870 -0.010 0.000 1.010 152 L CA -1.274 53.596 54.840 0.049 0.000 0.812 152 L CB 0.857 42.953 42.059 0.061 0.000 1.331 152 L HN -0.167 nan 8.230 nan 0.000 0.450 153 T N 0.274 114.825 114.554 -0.006 0.000 2.923 153 T HA -0.092 4.258 4.350 0.001 0.000 0.309 153 T C -0.207 174.474 174.700 -0.032 0.000 1.059 153 T CA 0.120 62.208 62.100 -0.019 0.000 1.133 153 T CB -0.045 68.819 68.868 -0.007 0.000 1.053 153 T HN 0.473 nan 8.240 nan 0.000 0.530 154 D N 2.155 122.527 120.400 -0.046 0.000 2.425 154 D HA 0.061 4.702 4.640 0.001 0.000 0.247 154 D C 0.723 177.005 176.300 -0.030 0.000 1.147 154 D CA 0.005 53.972 54.000 -0.055 0.000 0.879 154 D CB 0.346 41.106 40.800 -0.067 0.000 1.179 154 D HN 0.444 nan 8.370 nan 0.000 0.456 155 R N 0.814 121.298 120.500 -0.027 0.000 3.908 155 R HA -0.124 4.216 4.340 0.001 0.000 0.381 155 R C 0.081 176.385 176.300 0.007 0.000 1.135 155 R CA 0.816 56.911 56.100 -0.008 0.000 0.990 155 R CB -3.115 27.180 30.300 -0.009 0.000 1.557 155 R HN 0.398 nan 8.270 nan 0.000 0.535 156 V N -1.615 118.305 119.914 0.010 0.000 3.133 156 V HA 0.450 4.570 4.120 0.001 0.000 0.305 156 V C 1.177 177.294 176.094 0.039 0.000 1.084 156 V CA -0.265 62.052 62.300 0.028 0.000 1.089 156 V CB 1.010 32.854 31.823 0.034 0.000 1.073 156 V HN 0.194 nan 8.190 nan 0.000 0.477 157 T N 4.190 118.779 114.554 0.058 0.000 2.934 157 T HA 0.239 4.590 4.350 0.001 0.000 0.306 157 T C -0.001 174.733 174.700 0.056 0.000 1.042 157 T CA 0.898 63.039 62.100 0.069 0.000 1.145 157 T CB -0.663 68.266 68.868 0.102 0.000 0.982 157 T HN 1.175 nan 8.240 nan 0.000 0.544 158 N N 0.887 119.621 118.700 0.056 0.000 2.264 158 N HA 0.394 5.135 4.740 0.001 0.000 0.288 158 N C 0.323 175.903 175.510 0.116 0.000 1.094 158 N CA -1.002 52.086 53.050 0.062 0.000 0.817 158 N CB 0.881 39.398 38.487 0.050 0.000 1.604 158 N HN 0.317 nan 8.380 nan 0.000 0.473 159 F N 1.339 121.285 119.950 -0.007 0.000 2.063 159 F HA -0.206 4.322 4.527 0.001 0.000 0.298 159 F C 1.866 177.647 175.800 -0.033 0.000 1.109 159 F CA 1.904 59.935 58.000 0.051 0.000 1.212 159 F CB 0.027 39.060 39.000 0.055 0.000 0.973 159 F HN 0.676 nan 8.300 nan 0.000 0.480 160 E N -0.080 120.266 120.200 0.242 0.000 2.118 160 E HA -0.259 4.092 4.350 0.001 0.000 0.195 160 E C 2.080 178.610 176.600 -0.117 0.000 0.992 160 E CA 1.620 58.053 56.400 0.054 0.000 0.804 160 E CB -0.335 29.413 29.700 0.080 0.000 0.741 160 E HN 0.593 nan 8.360 nan 0.000 0.458 161 E N -0.358 119.802 120.200 -0.067 0.000 2.216 161 E HA -0.101 4.249 4.350 0.001 0.000 0.192 161 E C 1.602 178.154 176.600 -0.081 0.000 0.988 161 E CA 0.303 56.672 56.400 -0.053 0.000 0.834 161 E CB 0.142 29.846 29.700 0.007 0.000 0.772 161 E HN 0.138 nan 8.360 nan 0.000 0.479 162 L N 0.808 121.915 121.223 -0.194 0.000 2.375 162 L HA 0.056 4.397 4.340 0.001 0.000 0.215 162 L C 1.937 178.353 176.870 -0.756 0.000 1.108 162 L CA 1.203 55.888 54.840 -0.259 0.000 0.830 162 L CB -0.067 41.904 42.059 -0.148 0.000 0.959 162 L HN 0.079 nan 8.230 nan 0.000 0.457 163 E N 0.207 119.686 120.200 -1.201 0.000 2.114 163 E HA -0.232 4.118 4.350 0.001 0.000 0.199 163 E C -0.765 175.024 176.600 -1.352 0.000 1.008 163 E CA 1.681 56.843 56.400 -2.063 0.000 0.810 163 E CB -0.633 28.328 29.700 -1.231 0.000 0.739 163 E HN 0.388 nan 8.360 nan 0.000 0.456 164 P HA -0.126 nan 4.420 nan 0.000 0.225 164 P C 0.081 176.902 177.300 -0.799 0.000 1.148 164 P CA 1.172 63.849 63.100 -0.706 0.000 0.779 164 P CB -0.123 31.181 31.700 -0.661 0.000 0.780 165 Y N -3.348 116.661 120.300 -0.484 0.000 2.462 165 Y HA 0.128 4.678 4.550 0.001 0.000 0.261 165 Y C 1.931 177.680 175.900 -0.252 0.000 1.146 165 Y CA -0.137 57.783 58.100 -0.299 0.000 1.283 165 Y CB -0.725 37.594 38.460 -0.235 0.000 1.090 165 Y HN -0.183 nan 8.280 nan 0.000 0.526 166 F N 1.330 120.952 119.950 -0.548 0.000 2.192 166 F HA -0.270 4.257 4.527 0.001 0.000 0.301 166 F C 2.352 177.932 175.800 -0.367 0.000 1.079 166 F CA 1.368 58.924 58.000 -0.739 0.000 1.303 166 F CB -1.093 37.150 39.000 -1.261 0.000 1.024 166 F HN 0.358 nan 8.300 nan 0.000 0.494 167 E N 0.777 120.904 120.200 -0.123 0.000 2.265 167 E HA -0.198 4.153 4.350 0.001 0.000 0.196 167 E C 1.648 178.259 176.600 0.019 0.000 0.996 167 E CA 0.961 57.334 56.400 -0.045 0.000 0.832 167 E CB -0.580 29.061 29.700 -0.099 0.000 0.756 167 E HN 0.458 nan 8.360 nan 0.000 0.491 168 L N 1.406 122.644 121.223 0.025 0.000 2.622 168 L HA 0.024 4.364 4.340 0.001 0.000 0.233 168 L C 1.822 178.725 176.870 0.054 0.000 1.156 168 L CA 1.121 55.993 54.840 0.054 0.000 0.866 168 L CB -0.197 41.913 42.059 0.084 0.000 0.980 168 L HN 0.265 nan 8.230 nan 0.000 0.448 169 T N -4.448 110.135 114.554 0.048 0.000 3.176 169 T HA 0.272 4.623 4.350 0.001 0.000 0.263 169 T C 0.598 175.390 174.700 0.153 0.000 1.021 169 T CA 0.126 62.261 62.100 0.059 0.000 0.905 169 T CB -0.355 68.421 68.868 -0.154 0.000 1.057 169 T HN 0.271 nan 8.240 nan 0.000 0.558 170 E N 0.403 120.686 120.200 0.137 0.000 2.392 170 E HA 0.484 4.834 4.350 0.001 0.000 0.264 170 E C 1.306 177.973 176.600 0.112 0.000 1.024 170 E CA -0.154 56.329 56.400 0.138 0.000 0.903 170 E CB -0.700 29.066 29.700 0.109 0.000 0.963 170 E HN 1.244 nan 8.360 nan 0.000 0.432 171 G N 1.013 109.873 108.800 0.100 0.000 2.175 171 G HA2 -0.176 3.784 3.960 0.001 0.000 0.244 171 G HA3 -0.176 3.784 3.960 0.001 0.000 0.244 171 G C 0.311 175.263 174.900 0.086 0.000 0.982 171 G CA 0.445 45.591 45.100 0.076 0.000 0.641 171 G HN 0.740 nan 8.290 nan 0.000 0.527 172 Q N -0.145 119.730 119.800 0.126 0.000 2.451 172 Q HA 0.504 4.844 4.340 0.001 0.000 0.281 172 Q C -3.006 173.079 176.000 0.141 0.000 1.099 172 Q CA -1.866 54.018 55.803 0.136 0.000 0.806 172 Q CB 3.030 31.894 28.738 0.211 0.000 1.419 172 Q HN 0.221 nan 8.270 nan 0.000 0.427 173 P HA 0.415 nan 4.420 nan 0.000 0.287 173 P C -1.126 176.168 177.300 -0.010 0.000 1.307 173 P CA -0.043 63.063 63.100 0.010 0.000 0.777 173 P CB 0.139 31.807 31.700 -0.052 0.000 0.883 174 F N 3.377 123.247 119.950 -0.133 0.000 2.619 174 F HA 0.541 5.068 4.527 0.001 0.000 0.308 174 F C -0.701 174.906 175.800 -0.322 0.000 1.097 174 F CA -0.755 57.090 58.000 -0.258 0.000 0.953 174 F CB 1.809 40.647 39.000 -0.271 0.000 1.287 174 F HN 0.114 nan 8.300 nan 0.000 0.446 175 I N 3.917 124.387 120.570 -0.166 0.000 2.569 175 I HA 0.362 4.532 4.170 0.001 0.000 0.290 175 I C -1.558 174.433 176.117 -0.210 0.000 1.088 175 I CA -0.583 60.651 61.300 -0.111 0.000 1.047 175 I CB 2.091 40.074 38.000 -0.028 0.000 1.237 175 I HN 0.300 nan 8.210 nan 0.000 0.421 176 F N 6.482 126.496 119.950 0.107 0.000 2.427 176 F HA 0.583 5.110 4.527 0.000 0.000 0.348 176 F C -0.108 175.872 175.800 0.301 0.000 1.125 176 F CA -0.473 57.563 58.000 0.060 0.000 0.989 176 F CB 1.406 40.121 39.000 -0.476 0.000 1.165 176 F HN 0.130 nan 8.300 nan 0.000 0.442 177 I N 2.419 123.246 120.570 0.429 0.000 2.436 177 I HA 0.576 4.746 4.170 0.001 0.000 0.289 177 I C 0.132 176.448 176.117 0.331 0.000 1.010 177 I CA -0.571 60.921 61.300 0.320 0.000 1.098 177 I CB 2.023 40.110 38.000 0.145 0.000 1.266 177 I HN 0.703 nan 8.210 nan 0.000 0.434 178 G N 6.249 115.144 108.800 0.158 0.000 2.422 178 G HA2 0.621 4.581 3.960 0.001 0.000 0.317 178 G HA3 0.621 4.581 3.960 0.001 0.000 0.317 178 G C -0.983 173.868 174.900 -0.081 0.000 1.210 178 G CA -0.328 44.758 45.100 -0.023 0.000 0.930 178 G HN 0.448 nan 8.290 nan 0.000 0.468 179 F N 1.433 121.361 119.950 -0.035 0.000 2.507 179 F HA 0.811 5.338 4.527 0.001 0.000 0.327 179 F C -0.574 175.186 175.800 -0.067 0.000 1.068 179 F CA -2.059 55.891 58.000 -0.083 0.000 0.965 179 F CB 1.927 40.847 39.000 -0.134 0.000 1.192 179 F HN 0.376 nan 8.300 nan 0.000 0.476 180 N N 0.670 119.476 118.700 0.177 0.000 2.357 180 N HA 0.681 5.422 4.740 0.001 0.000 0.284 180 N C -1.193 174.375 175.510 0.096 0.000 1.236 180 N CA -0.488 52.637 53.050 0.124 0.000 0.774 180 N CB 2.229 40.784 38.487 0.114 0.000 1.534 180 N HN 1.091 nan 8.380 nan 0.000 0.478 181 A N 0.730 123.567 122.820 0.028 0.000 2.386 181 A HA 0.222 4.542 4.320 0.001 0.000 0.246 181 A C 0.664 178.292 177.584 0.074 0.000 1.089 181 A CA 0.136 52.160 52.037 -0.021 0.000 0.790 181 A CB 0.029 18.955 19.000 -0.123 0.000 1.042 181 A HN 0.819 nan 8.150 nan 0.000 0.497 182 E N -0.615 119.651 120.200 0.110 0.000 2.442 182 E HA 0.384 4.735 4.350 0.001 0.000 0.195 182 E C 0.243 176.912 176.600 0.116 0.000 1.030 182 E CA 0.993 57.460 56.400 0.111 0.000 0.869 182 E CB 0.352 30.115 29.700 0.105 0.000 0.857 182 E HN 0.799 nan 8.360 nan 0.000 0.505 183 A N -0.344 122.516 122.820 0.067 0.000 2.605 183 A HA 0.605 4.925 4.320 0.001 0.000 0.294 183 A C -1.908 175.624 177.584 -0.087 0.000 1.062 183 A CA -0.724 51.368 52.037 0.092 0.000 0.682 183 A CB 0.783 19.829 19.000 0.076 0.000 1.278 183 A HN 0.067 nan 8.150 nan 0.000 0.410 184 Y N 1.220 121.533 120.300 0.022 0.000 2.409 184 Y HA 0.761 5.312 4.550 0.000 0.000 0.343 184 Y C 0.370 176.244 175.900 -0.043 0.000 0.973 184 Y CA -0.608 57.466 58.100 -0.044 0.000 1.064 184 Y CB 2.290 40.689 38.460 -0.102 0.000 1.207 184 Y HN 0.833 nan 8.280 nan 0.000 0.452 185 N N -0.386 118.342 118.700 0.046 0.000 3.265 185 N HA 0.091 4.831 4.740 0.001 0.000 0.235 185 N C -0.926 174.593 175.510 0.016 0.000 1.343 185 N CA -0.071 53.001 53.050 0.037 0.000 0.904 185 N CB 1.760 40.267 38.487 0.034 0.000 1.492 185 N HN 0.532 nan 8.380 nan 0.000 0.504 186 S N -0.639 115.076 115.700 0.025 0.000 2.575 186 S HA 0.160 4.631 4.470 0.001 0.000 0.237 186 S C 1.126 175.745 174.600 0.032 0.000 0.975 186 S CA 0.354 58.572 58.200 0.030 0.000 0.960 186 S CB -0.745 62.477 63.200 0.038 0.000 0.822 186 S HN 0.662 nan 8.310 nan 0.000 0.472 187 N N 1.282 119.998 118.700 0.027 0.000 2.415 187 N HA 0.293 5.034 4.740 0.001 0.000 0.176 187 N C 0.833 176.356 175.510 0.021 0.000 1.042 187 N CA 0.804 53.866 53.050 0.020 0.000 0.902 187 N CB -0.425 38.068 38.487 0.011 0.000 0.986 187 N HN 0.558 nan 8.380 nan 0.000 0.447 188 V N -2.330 117.608 119.914 0.040 0.000 2.953 188 V HA 0.573 4.694 4.120 0.001 0.000 0.304 188 V C -2.664 173.506 176.094 0.127 0.000 1.073 188 V CA -2.429 59.911 62.300 0.068 0.000 1.064 188 V CB 1.054 32.951 31.823 0.124 0.000 1.047 188 V HN 0.103 nan 8.190 nan 0.000 0.478 189 P HA 0.360 nan 4.420 nan 0.000 0.275 189 P C -0.394 177.155 177.300 0.416 0.000 1.228 189 P CA -0.386 62.853 63.100 0.232 0.000 0.786 189 P CB 0.601 32.386 31.700 0.142 0.000 0.927 190 L N 2.572 123.943 121.223 0.247 0.000 2.426 190 L HA 0.206 4.547 4.340 0.001 0.000 0.271 190 L C 0.861 177.810 176.870 0.131 0.000 1.169 190 L CA -0.424 54.501 54.840 0.141 0.000 0.836 190 L CB 0.055 42.168 42.059 0.089 0.000 1.112 190 L HN 0.248 nan 8.230 nan 0.000 0.465 191 I N 5.271 125.745 120.570 -0.161 0.000 2.471 191 I HA 0.129 4.300 4.170 0.001 0.000 0.286 191 I C -1.822 174.247 176.117 -0.080 0.000 1.079 191 I CA -1.640 59.453 61.300 -0.345 0.000 1.398 191 I CB 0.752 38.388 38.000 -0.606 0.000 1.403 191 I HN 0.384 nan 8.210 nan 0.000 0.530 192 P HA 0.243 nan 4.420 nan 0.000 0.274 192 P C -1.095 176.211 177.300 0.010 0.000 1.237 192 P CA -0.497 62.625 63.100 0.037 0.000 0.793 192 P CB 0.809 32.555 31.700 0.078 0.000 0.977 193 K N 0.366 120.775 120.400 0.015 0.000 2.238 193 K HA 0.633 4.954 4.320 0.001 0.000 0.239 193 K C 0.519 177.128 176.600 0.017 0.000 0.987 193 K CA -0.367 55.926 56.287 0.010 0.000 0.857 193 K CB 1.115 33.619 32.500 0.007 0.000 1.154 193 K HN 0.792 nan 8.250 nan 0.000 0.439 194 G N 0.505 109.313 108.800 0.013 0.000 2.598 194 G HA2 -0.362 3.598 3.960 0.001 0.000 0.244 194 G HA3 -0.362 3.598 3.960 0.001 0.000 0.244 194 G C 0.865 175.776 174.900 0.019 0.000 1.302 194 G CA 0.321 45.430 45.100 0.015 0.000 0.903 194 G HN 0.718 nan 8.290 nan 0.000 0.575 195 S N -0.467 115.245 115.700 0.019 0.000 2.387 195 S HA -0.190 4.280 4.470 0.001 0.000 0.230 195 S C 1.714 176.331 174.600 0.028 0.000 1.035 195 S CA 2.580 60.793 58.200 0.022 0.000 1.014 195 S CB -0.399 62.812 63.200 0.019 0.000 0.836 195 S HN 0.644 nan 8.310 nan 0.000 0.466 196 D N 1.499 121.918 120.400 0.031 0.000 2.263 196 D HA 0.061 4.702 4.640 0.001 0.000 0.208 196 D C 1.820 178.152 176.300 0.053 0.000 0.971 196 D CA 1.265 55.290 54.000 0.041 0.000 0.867 196 D CB -0.773 40.053 40.800 0.044 0.000 0.929 196 D HN 0.619 nan 8.370 nan 0.000 0.492 197 G N -0.734 108.093 108.800 0.045 0.000 3.088 197 G HA2 0.102 4.062 3.960 0.001 0.000 0.217 197 G HA3 0.102 4.062 3.960 0.001 0.000 0.217 197 G C 0.524 175.452 174.900 0.048 0.000 1.159 197 G CA -0.352 44.778 45.100 0.051 0.000 0.760 197 G HN 0.127 nan 8.290 nan 0.000 0.550 198 M N 1.744 121.369 119.600 0.042 0.000 2.239 198 M HA 0.160 4.640 4.480 0.001 0.000 0.348 198 M C 0.906 177.234 176.300 0.045 0.000 1.239 198 M CA -0.053 55.270 55.300 0.038 0.000 1.114 198 M CB 1.147 33.764 32.600 0.029 0.000 1.641 198 M HN 0.129 nan 8.290 nan 0.000 0.453 199 S N 2.450 118.177 115.700 0.046 0.000 2.549 199 S HA 0.342 4.813 4.470 0.001 0.000 0.279 199 S C 0.493 175.117 174.600 0.040 0.000 1.321 199 S CA 0.058 58.289 58.200 0.052 0.000 1.054 199 S CB 0.726 63.963 63.200 0.061 0.000 0.899 199 S HN 0.725 nan 8.310 nan 0.000 0.497 200 K N 4.106 124.531 120.400 0.041 0.000 2.537 200 K HA 0.275 4.595 4.320 0.001 0.000 0.206 200 K C 0.312 176.928 176.600 0.028 0.000 1.041 200 K CA -0.364 55.942 56.287 0.030 0.000 1.090 200 K CB -0.280 32.237 32.500 0.028 0.000 0.833 200 K HN 0.893 nan 8.250 nan 0.000 0.493 201 R N -0.615 119.904 120.500 0.032 0.000 2.500 201 R HA 0.572 4.912 4.340 0.001 0.000 0.277 201 R C 0.008 176.319 176.300 0.019 0.000 1.026 201 R CA -0.446 55.671 56.100 0.029 0.000 1.058 201 R CB 1.434 31.758 30.300 0.040 0.000 1.078 201 R HN 0.007 nan 8.270 nan 0.000 0.509 202 S N 2.041 117.752 115.700 0.018 0.000 2.528 202 S HA 0.311 4.781 4.470 0.001 0.000 0.277 202 S C 0.264 174.873 174.600 0.014 0.000 1.297 202 S CA -0.930 57.279 58.200 0.015 0.000 1.052 202 S CB 0.000 63.211 63.200 0.017 0.000 0.917 202 S HN 0.520 nan 8.310 nan 0.000 0.492 203 I N 2.151 122.728 120.570 0.011 0.000 2.607 203 I HA 0.580 4.750 4.170 0.001 0.000 0.305 203 I C 0.027 176.172 176.117 0.046 0.000 0.995 203 I CA -0.935 60.370 61.300 0.009 0.000 1.148 203 I CB 1.261 39.239 38.000 -0.038 0.000 1.323 203 I HN 0.338 nan 8.210 nan 0.000 0.461 204 K N 4.283 124.720 120.400 0.062 0.000 2.110 204 K HA 0.200 4.520 4.320 0.001 0.000 0.260 204 K C -0.151 176.596 176.600 0.245 0.000 1.126 204 K CA -0.043 56.315 56.287 0.118 0.000 1.005 204 K CB 0.083 32.607 32.500 0.039 0.000 1.336 204 K HN 0.825 nan 8.250 nan 0.000 0.369 205 K N 3.731 124.265 120.400 0.223 0.000 2.298 205 K HA -0.040 4.281 4.320 0.001 0.000 0.280 205 K C 0.812 177.609 176.600 0.328 0.000 1.032 205 K CA -0.505 55.933 56.287 0.251 0.000 0.958 205 K CB 0.105 32.689 32.500 0.141 0.000 0.978 205 K HN 0.782 nan 8.250 nan 0.000 0.472 206 W N 3.367 124.749 121.300 0.137 0.000 2.305 206 W HA -0.300 4.360 4.660 0.000 0.000 0.308 206 W C 1.489 177.920 176.519 -0.147 0.000 1.226 206 W CA 2.603 59.897 57.345 -0.086 0.000 1.253 206 W CB 0.225 29.642 29.460 -0.071 0.000 1.146 206 W HN 0.853 nan 8.180 nan 0.000 0.507 207 K N 0.843 121.207 120.400 -0.061 0.000 2.640 207 K HA -0.119 4.201 4.320 0.001 0.000 0.193 207 K C -0.324 176.150 176.600 -0.210 0.000 1.036 207 K CA 1.115 57.297 56.287 -0.174 0.000 0.962 207 K CB -0.325 32.166 32.500 -0.015 0.000 0.791 207 K HN -0.063 nan 8.250 nan 0.000 0.491 208 D N 0.000 120.271 120.400 -0.215 0.000 6.856 208 D HA 0.000 4.640 4.640 0.001 0.000 0.175 208 D CA 0.000 53.918 54.000 -0.137 0.000 0.868 208 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683