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 1pg7_1_W DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAX LTSSPGETVT LTcRSSVTTS NYANWVQEKP DHLFTGVIGG DATA SEQUENCE TNNRAPGVPA RFSGSLIGDK AALTITGAQT EDEAIYFcAL WYSNHWVFGG DATA SEQUENCE GTKLTVLGQP KSSPSVNLFP PSSEELKTKK ATLVcTITEF YPGAVRVDWK DATA SEQUENCE ADGTPVTQGD ETTQPSKNNK YMASSYLTLT AEAWESHSSY ScHVTHEGQS DATA SEQUENCE VEKSLS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.922 176.000 -0.130 0.000 1.003 1 Q CA 0.000 55.748 55.803 -0.091 0.000 1.022 1 Q CB 0.000 28.701 28.738 -0.062 0.000 1.108 2 A N 0.242 122.961 122.820 -0.169 0.000 2.435 2 A HA 0.053 4.374 4.320 0.002 0.000 0.686 2 A C -0.536 176.994 177.584 -0.090 0.000 0.138 2 A CA 0.095 51.983 52.037 -0.249 0.000 0.025 2 A CB -0.851 17.707 19.000 -0.736 0.000 3.974 2 A HN 0.275 nan 8.150 nan 0.000 0.548 3 V N 3.532 123.430 119.914 -0.026 0.000 2.495 3 V HA 0.620 4.741 4.120 0.002 0.000 0.298 3 V C 0.318 176.468 176.094 0.092 0.000 1.031 3 V CA -0.586 61.744 62.300 0.049 0.000 0.871 3 V CB 1.890 33.739 31.823 0.043 0.000 0.988 3 V HN 1.222 nan 8.190 nan 0.000 0.432 4 V N 4.256 124.249 119.914 0.131 0.000 2.334 4 V HA 0.475 4.596 4.120 0.002 0.000 0.281 4 V C 0.393 176.560 176.094 0.121 0.000 1.016 4 V CA -0.330 62.053 62.300 0.139 0.000 0.832 4 V CB 1.749 33.668 31.823 0.160 0.000 0.999 4 V HN 1.046 nan 8.190 nan 0.000 0.439 5 T N 2.592 117.207 114.554 0.101 0.000 2.824 5 T HA 0.748 5.099 4.350 0.002 0.000 0.280 5 T C -0.606 174.152 174.700 0.097 0.000 0.995 5 T CA -0.694 61.464 62.100 0.095 0.000 1.009 5 T CB 1.894 70.810 68.868 0.079 0.000 0.955 5 T HN 0.582 nan 8.240 nan 0.000 0.452 6 Q N 1.124 120.983 119.800 0.099 0.000 2.433 6 Q HA 0.401 4.742 4.340 0.002 0.000 0.279 6 Q C -0.893 175.159 176.000 0.086 0.000 1.105 6 Q CA -1.063 54.807 55.803 0.111 0.000 0.815 6 Q CB 2.163 30.971 28.738 0.117 0.000 1.403 6 Q HN 0.695 nan 8.270 nan 0.000 0.435 7 E N 0.257 120.509 120.200 0.087 0.000 2.414 7 E HA -0.015 4.337 4.350 0.002 0.000 0.263 7 E C 0.295 176.920 176.600 0.040 0.000 1.000 7 E CA 0.273 56.706 56.400 0.056 0.000 0.914 7 E CB 0.654 30.383 29.700 0.048 0.000 0.948 7 E HN 0.490 nan 8.360 nan 0.000 0.444 8 S N 1.369 117.084 115.700 0.025 0.000 2.351 8 S HA -0.095 4.376 4.470 0.002 0.000 0.220 8 S C 0.627 175.227 174.600 0.000 0.000 1.035 8 S CA 1.334 59.542 58.200 0.013 0.000 1.031 8 S CB 0.026 63.232 63.200 0.009 0.000 0.928 8 S HN 0.671 nan 8.310 nan 0.000 0.433 12 T N 0.644 115.165 114.554 -0.054 0.000 2.807 12 T HA 0.837 5.188 4.350 0.002 0.000 0.279 12 T C -0.481 174.194 174.700 -0.043 0.000 0.993 12 T CA 0.038 62.102 62.100 -0.060 0.000 0.970 12 T CB 1.410 70.218 68.868 -0.099 0.000 0.950 12 T HN 0.776 nan 8.240 nan 0.000 0.441 13 S N 3.163 118.848 115.700 -0.026 0.000 2.732 13 S HA 0.879 5.350 4.470 0.002 0.000 0.293 13 S C -0.852 173.747 174.600 -0.002 0.000 1.159 13 S CA -0.860 57.327 58.200 -0.022 0.000 0.847 13 S CB 1.667 64.848 63.200 -0.032 0.000 1.169 13 S HN 0.729 nan 8.310 nan 0.000 0.501 14 S N 1.844 117.541 115.700 -0.005 0.000 2.599 14 S HA 0.713 5.184 4.470 0.002 0.000 0.294 14 S C -2.981 171.618 174.600 -0.002 0.000 1.094 14 S CA -1.328 56.878 58.200 0.009 0.000 0.931 14 S CB 1.479 64.682 63.200 0.006 0.000 1.093 14 S HN 0.731 nan 8.310 nan 0.000 0.488 15 P HA 0.203 nan 4.420 nan 0.000 0.265 15 P C 0.837 178.125 177.300 -0.019 0.000 1.193 15 P CA 0.873 63.970 63.100 -0.005 0.000 0.765 15 P CB 0.237 31.940 31.700 0.005 0.000 0.823 16 G N 1.600 110.379 108.800 -0.036 0.000 2.234 16 G HA2 -0.226 3.735 3.960 0.002 0.000 0.235 16 G HA3 -0.226 3.735 3.960 0.002 0.000 0.235 16 G C 0.208 175.076 174.900 -0.053 0.000 0.997 16 G CA 0.112 45.187 45.100 -0.042 0.000 0.623 16 G HN 0.662 nan 8.290 nan 0.000 0.514 17 E N 0.712 120.880 120.200 -0.053 0.000 2.392 17 E HA 0.505 4.856 4.350 0.002 0.000 0.256 17 E C -0.451 176.098 176.600 -0.086 0.000 1.145 17 E CA 0.199 56.563 56.400 -0.060 0.000 0.929 17 E CB 0.460 30.129 29.700 -0.051 0.000 0.998 17 E HN 0.075 nan 8.360 nan 0.000 0.442 18 T N 2.420 116.923 114.554 -0.085 0.000 2.756 18 T HA 0.338 4.689 4.350 0.002 0.000 0.290 18 T C -1.119 173.519 174.700 -0.105 0.000 0.985 18 T CA -0.466 61.570 62.100 -0.106 0.000 0.955 18 T CB 1.002 69.815 68.868 -0.091 0.000 0.930 18 T HN 0.254 nan 8.240 nan 0.000 0.451 19 V N 4.127 123.960 119.914 -0.134 0.000 2.628 19 V HA 0.749 4.870 4.120 0.002 0.000 0.306 19 V C -0.584 175.416 176.094 -0.155 0.000 1.045 19 V CA -0.271 61.953 62.300 -0.128 0.000 0.905 19 V CB 2.313 34.064 31.823 -0.121 0.000 0.997 19 V HN 0.881 nan 8.190 nan 0.000 0.436 20 T N 7.889 122.367 114.554 -0.126 0.000 2.833 20 T HA 0.540 4.892 4.350 0.002 0.000 0.297 20 T C -0.562 174.072 174.700 -0.110 0.000 1.015 20 T CA -0.220 61.800 62.100 -0.134 0.000 0.963 20 T CB 0.719 69.534 68.868 -0.089 0.000 0.955 20 T HN 0.542 nan 8.240 nan 0.000 0.449 21 L N 3.642 124.762 121.223 -0.172 0.000 2.325 21 L HA 0.708 5.049 4.340 0.002 0.000 0.279 21 L C 0.969 177.871 176.870 0.053 0.000 1.054 21 L CA -0.868 53.933 54.840 -0.066 0.000 0.804 21 L CB 1.333 43.320 42.059 -0.120 0.000 1.200 21 L HN 0.656 nan 8.230 nan 0.000 0.436 22 T N -1.397 113.289 114.554 0.219 0.000 2.930 22 T HA 0.545 4.896 4.350 0.002 0.000 0.290 22 T C -0.804 174.132 174.700 0.393 0.000 1.052 22 T CA -0.766 61.520 62.100 0.308 0.000 1.017 22 T CB 1.964 70.930 68.868 0.165 0.000 1.137 22 T HN 0.654 nan 8.240 nan 0.000 0.511 23 c N 2.220 121.012 118.600 0.319 0.000 2.432 23 c HA 0.773 5.344 4.570 0.002 0.000 0.334 23 c C -0.249 173.910 174.090 0.115 0.000 1.155 23 c CA -0.674 55.748 56.329 0.154 0.000 1.335 23 c CB -0.061 42.441 42.510 -0.012 0.000 1.964 23 c HN 1.196 nan 8.230 nan 0.000 0.444 24 R N 3.968 124.527 120.500 0.098 0.000 2.532 24 R HA 0.714 5.055 4.340 0.002 0.000 0.295 24 R C -0.594 175.764 176.300 0.097 0.000 0.968 24 R CA -0.011 56.143 56.100 0.091 0.000 0.916 24 R CB 1.580 31.929 30.300 0.082 0.000 1.124 24 R HN 0.685 nan 8.270 nan 0.000 0.463 25 S N 1.448 117.212 115.700 0.107 0.000 2.489 25 S HA 0.126 4.597 4.470 0.002 0.000 0.291 25 S C 0.350 175.012 174.600 0.103 0.000 1.151 25 S CA -0.623 57.666 58.200 0.149 0.000 1.082 25 S CB 1.141 64.458 63.200 0.196 0.000 1.019 25 S HN 0.726 nan 8.310 nan 0.000 0.492 26 S N 3.192 118.938 115.700 0.078 0.000 2.942 26 S HA 0.300 4.771 4.470 0.002 0.000 0.244 26 S C -0.066 174.546 174.600 0.019 0.000 1.011 26 S CA -0.462 57.760 58.200 0.035 0.000 1.102 26 S CB -0.797 62.410 63.200 0.012 0.000 0.812 26 S HN 0.478 nan 8.310 nan 0.000 0.486 27 V N 0.286 120.231 119.914 0.051 0.000 2.733 27 V HA 0.576 4.697 4.120 0.002 0.000 0.306 27 V C -0.127 175.980 176.094 0.022 0.000 1.084 27 V CA -0.554 61.769 62.300 0.038 0.000 0.905 27 V CB 1.974 33.826 31.823 0.049 0.000 1.010 27 V HN 0.426 nan 8.190 nan 0.000 0.424 28 T N 1.294 115.848 114.554 -0.001 0.000 2.926 28 T HA 0.370 4.721 4.350 0.002 0.000 0.289 28 T C 1.267 175.943 174.700 -0.040 0.000 1.054 28 T CA 0.419 62.512 62.100 -0.012 0.000 1.015 28 T CB 1.805 70.669 68.868 -0.007 0.000 1.167 28 T HN 0.963 nan 8.240 nan 0.000 0.526 29 T N -0.056 114.461 114.554 -0.062 0.000 2.929 29 T HA -0.070 4.281 4.350 0.002 0.000 0.271 29 T C 1.869 176.444 174.700 -0.208 0.000 1.085 29 T CA 1.431 63.450 62.100 -0.135 0.000 1.125 29 T CB -0.332 68.447 68.868 -0.149 0.000 0.874 29 T HN 0.382 nan 8.240 nan 0.000 0.494 30 S N 2.189 117.833 115.700 -0.095 0.000 2.474 30 S HA 0.005 4.476 4.470 0.002 0.000 0.235 30 S C 1.589 176.254 174.600 0.109 0.000 0.997 30 S CA 0.758 58.959 58.200 0.001 0.000 0.949 30 S CB -0.471 62.751 63.200 0.037 0.000 0.766 30 S HN 0.718 nan 8.310 nan 0.000 0.517 31 N N 0.156 118.854 118.700 -0.004 0.000 2.461 31 N HA 0.110 4.851 4.740 0.002 0.000 0.188 31 N C -0.647 174.929 175.510 0.110 0.000 1.134 31 N CA -0.091 52.929 53.050 -0.051 0.000 0.878 31 N CB -0.213 38.169 38.487 -0.174 0.000 0.972 31 N HN 0.223 nan 8.380 nan 0.000 0.456 32 Y N -0.015 120.260 120.300 -0.042 0.000 3.152 32 Y HA -0.321 4.230 4.550 0.001 0.000 0.212 32 Y C 0.629 176.609 175.900 0.132 0.000 1.198 32 Y CA -0.171 57.938 58.100 0.014 0.000 1.220 32 Y CB -2.291 36.121 38.460 -0.079 0.000 1.326 32 Y HN 0.102 nan 8.280 nan 0.000 0.562 33 A N 1.311 124.232 122.820 0.169 0.000 2.600 33 A HA 0.018 4.339 4.320 0.002 0.000 0.244 33 A C 0.661 178.331 177.584 0.142 0.000 1.016 33 A CA 0.854 52.958 52.037 0.110 0.000 0.778 33 A CB 0.042 19.103 19.000 0.101 0.000 0.920 33 A HN 0.601 nan 8.150 nan 0.000 0.513 34 N N 1.850 120.543 118.700 -0.012 0.000 2.258 34 N HA 0.482 5.223 4.740 0.002 0.000 0.299 34 N C -1.922 173.491 175.510 -0.161 0.000 1.047 34 N CA -0.355 52.684 53.050 -0.018 0.000 0.814 34 N CB 1.242 39.623 38.487 -0.176 0.000 1.413 34 N HN 0.624 nan 8.380 nan 0.000 0.478 35 W N 2.373 123.734 121.300 0.102 0.000 2.656 35 W HA 0.543 5.204 4.660 0.001 0.000 0.327 35 W C -0.536 176.088 176.519 0.175 0.000 1.041 35 W CA -0.584 56.860 57.345 0.166 0.000 1.229 35 W CB 1.589 31.144 29.460 0.158 0.000 1.397 35 W HN -0.012 nan 8.180 nan 0.000 0.479 36 V N 2.968 123.164 119.914 0.470 0.000 2.656 36 V HA 0.356 4.477 4.120 0.002 0.000 0.307 36 V C -0.410 175.891 176.094 0.346 0.000 1.051 36 V CA -1.206 61.320 62.300 0.377 0.000 0.893 36 V CB 1.727 33.791 31.823 0.402 0.000 0.999 36 V HN 0.507 nan 8.190 nan 0.000 0.426 37 Q N 3.337 123.213 119.800 0.127 0.000 2.314 37 Q HA 0.385 4.726 4.340 0.002 0.000 0.259 37 Q C -0.475 175.366 176.000 -0.266 0.000 0.951 37 Q CA -0.345 55.325 55.803 -0.221 0.000 0.909 37 Q CB 1.266 29.845 28.738 -0.264 0.000 1.236 37 Q HN 0.838 nan 8.270 nan 0.000 0.444 38 E N 5.019 124.983 120.200 -0.393 0.000 2.063 38 E HA 0.217 4.568 4.350 0.002 0.000 0.265 38 E C -0.983 175.347 176.600 -0.449 0.000 0.919 38 E CA -0.343 55.667 56.400 -0.649 0.000 0.756 38 E CB 0.753 30.028 29.700 -0.708 0.000 1.120 38 E HN 0.467 nan 8.360 nan 0.000 0.414 39 K N 3.896 124.076 120.400 -0.367 0.000 2.090 39 K HA 0.360 4.681 4.320 0.002 0.000 0.250 39 K C -2.405 174.062 176.600 -0.222 0.000 1.004 39 K CA -1.971 54.177 56.287 -0.232 0.000 0.919 39 K CB 0.699 33.111 32.500 -0.147 0.000 1.045 39 K HN 0.351 nan 8.250 nan 0.000 0.471 40 P HA -0.071 nan 4.420 nan 0.000 0.264 40 P C -1.105 176.125 177.300 -0.115 0.000 1.183 40 P CA 0.839 63.855 63.100 -0.138 0.000 0.763 40 P CB 0.288 31.936 31.700 -0.086 0.000 0.807 41 D N 0.950 121.282 120.400 -0.113 0.000 3.108 41 D HA -0.147 4.495 4.640 0.002 0.000 0.214 41 D C -0.339 176.005 176.300 0.073 0.000 1.098 41 D CA 0.353 54.351 54.000 -0.004 0.000 0.901 41 D CB -2.281 38.522 40.800 0.006 0.000 1.091 41 D HN 0.677 nan 8.370 nan 0.000 0.435 42 H N -1.516 117.532 119.070 -0.036 0.000 2.677 42 H HA -0.197 4.360 4.556 0.002 0.000 0.321 42 H C 0.027 175.357 175.328 0.003 0.000 1.171 42 H CA 0.917 56.957 56.048 -0.012 0.000 1.139 42 H CB -1.631 28.196 29.762 0.109 0.000 1.515 42 H HN 0.368 nan 8.280 nan 0.000 0.423 43 L N 1.487 122.654 121.223 -0.093 0.000 2.283 43 L HA 0.332 4.674 4.340 0.002 0.000 0.281 43 L C 0.344 177.124 176.870 -0.149 0.000 1.033 43 L CA -0.383 54.440 54.840 -0.028 0.000 0.848 43 L CB 0.376 42.413 42.059 -0.036 0.000 1.226 43 L HN -0.038 nan 8.230 nan 0.000 0.429 44 F N 1.244 121.192 119.950 -0.002 0.000 2.385 44 F HA 0.540 5.068 4.527 0.002 0.000 0.336 44 F C 0.774 176.567 175.800 -0.013 0.000 1.100 44 F CA -0.217 57.777 58.000 -0.010 0.000 1.116 44 F CB 1.874 40.859 39.000 -0.024 0.000 1.166 44 F HN 0.218 nan 8.300 nan 0.000 0.511 45 T N 1.423 116.066 114.554 0.148 0.000 3.172 45 T HA 0.469 4.820 4.350 0.002 0.000 0.320 45 T C -0.129 174.620 174.700 0.082 0.000 1.085 45 T CA -0.862 61.285 62.100 0.078 0.000 1.052 45 T CB 1.322 70.197 68.868 0.011 0.000 1.107 45 T HN 0.890 nan 8.240 nan 0.000 0.458 46 G N 1.502 110.345 108.800 0.072 0.000 2.441 46 G HA2 0.432 4.394 3.960 0.002 0.000 0.243 46 G HA3 0.432 4.394 3.960 0.002 0.000 0.243 46 G C 0.732 175.659 174.900 0.045 0.000 1.281 46 G CA -0.286 44.860 45.100 0.078 0.000 0.854 46 G HN 0.599 nan 8.290 nan 0.000 0.560 47 V N 2.762 122.726 119.914 0.084 0.000 2.840 47 V HA 0.299 4.420 4.120 0.002 0.000 0.234 47 V C 0.580 176.710 176.094 0.059 0.000 1.159 47 V CA 0.554 62.851 62.300 -0.004 0.000 1.194 47 V CB 0.002 31.816 31.823 -0.015 0.000 0.971 47 V HN 0.480 nan 8.190 nan 0.000 0.494 48 I N 0.069 120.749 120.570 0.183 0.000 2.608 48 I HA 0.710 4.881 4.170 0.002 0.000 0.295 48 I C 0.003 176.255 176.117 0.226 0.000 1.049 48 I CA -0.049 61.377 61.300 0.211 0.000 1.063 48 I CB 1.317 39.499 38.000 0.304 0.000 1.248 48 I HN 0.271 nan 8.210 nan 0.000 0.424 49 G N 1.618 110.523 108.800 0.175 0.000 2.619 49 G HA2 0.545 4.506 3.960 0.002 0.000 0.296 49 G HA3 0.545 4.506 3.960 0.002 0.000 0.296 49 G C 0.193 175.198 174.900 0.176 0.000 1.334 49 G CA -0.291 44.912 45.100 0.171 0.000 0.934 49 G HN 1.013 nan 8.290 nan 0.000 0.476 50 G N -0.163 108.771 108.800 0.223 0.000 2.323 50 G HA2 0.027 3.989 3.960 0.002 0.000 0.292 50 G HA3 0.027 3.989 3.960 0.002 0.000 0.292 50 G C 1.100 176.030 174.900 0.050 0.000 1.040 50 G CA 1.252 46.433 45.100 0.134 0.000 0.942 50 G HN 2.043 nan 8.290 nan 0.000 0.506 51 T N -2.018 112.602 114.554 0.111 0.000 12.655 51 T HA -0.376 3.976 4.350 0.002 0.000 0.417 51 T C 1.304 176.091 174.700 0.146 0.000 1.457 51 T CA 2.571 64.743 62.100 0.120 0.000 2.398 51 T CB -1.407 67.479 68.868 0.031 0.000 2.819 51 T HN 1.894 nan 8.240 nan 0.000 0.750 52 N N 0.578 119.334 118.700 0.094 0.000 2.390 52 N HA 0.152 4.893 4.740 0.002 0.000 0.259 52 N C -1.021 174.530 175.510 0.068 0.000 1.395 52 N CA -0.587 52.511 53.050 0.079 0.000 0.852 52 N CB 0.652 39.167 38.487 0.046 0.000 1.371 52 N HN 0.311 nan 8.380 nan 0.000 0.491 53 N N 1.764 120.514 118.700 0.083 0.000 2.424 53 N HA 0.151 4.892 4.740 0.002 0.000 0.271 53 N C -0.865 174.693 175.510 0.080 0.000 0.985 53 N CA -0.402 52.690 53.050 0.070 0.000 0.921 53 N CB 2.377 40.904 38.487 0.066 0.000 1.149 53 N HN 0.277 nan 8.380 nan 0.000 0.492 54 R N 1.341 121.881 120.500 0.067 0.000 2.401 54 R HA 0.298 4.639 4.340 0.002 0.000 0.299 54 R C 0.008 176.342 176.300 0.056 0.000 1.064 54 R CA -0.331 55.809 56.100 0.067 0.000 1.000 54 R CB 0.357 30.699 30.300 0.070 0.000 0.973 54 R HN 0.631 nan 8.270 nan 0.000 0.438 55 A N 6.474 129.324 122.820 0.050 0.000 2.462 55 A HA 0.274 4.595 4.320 0.002 0.000 0.243 55 A C -2.074 175.530 177.584 0.034 0.000 1.076 55 A CA -1.282 50.779 52.037 0.041 0.000 0.773 55 A CB -0.088 18.933 19.000 0.034 0.000 1.010 55 A HN 0.618 nan 8.150 nan 0.000 0.493 56 P HA 0.237 nan 4.420 nan 0.000 0.262 56 P C 1.110 178.426 177.300 0.027 0.000 1.182 56 P CA 1.883 65.000 63.100 0.029 0.000 0.761 56 P CB 0.601 32.316 31.700 0.025 0.000 0.795 57 G N 1.229 110.047 108.800 0.031 0.000 2.279 57 G HA2 -0.230 3.732 3.960 0.002 0.000 0.223 57 G HA3 -0.230 3.732 3.960 0.002 0.000 0.223 57 G C 0.115 175.040 174.900 0.041 0.000 1.015 57 G CA -0.153 44.966 45.100 0.032 0.000 0.621 57 G HN 0.549 nan 8.290 nan 0.000 0.506 58 V N 3.653 123.590 119.914 0.039 0.000 2.585 58 V HA 0.367 4.488 4.120 0.002 0.000 0.296 58 V C -1.153 175.015 176.094 0.122 0.000 1.035 58 V CA -0.707 61.624 62.300 0.052 0.000 1.084 58 V CB 0.939 32.762 31.823 -0.001 0.000 0.953 58 V HN 0.242 nan 8.190 nan 0.000 0.483 59 P HA 0.043 nan 4.420 nan 0.000 0.265 59 P C 0.548 177.961 177.300 0.188 0.000 1.187 59 P CA 0.149 63.367 63.100 0.197 0.000 0.766 59 P CB 0.583 32.438 31.700 0.258 0.000 0.820 60 A N 4.123 126.999 122.820 0.093 0.000 2.178 60 A HA -0.202 4.119 4.320 0.002 0.000 0.218 60 A C 1.889 179.484 177.584 0.018 0.000 1.157 60 A CA 1.236 53.307 52.037 0.057 0.000 0.689 60 A CB -0.853 18.163 19.000 0.027 0.000 0.787 60 A HN 0.684 nan 8.150 nan 0.000 0.465 61 R N -1.953 118.528 120.500 -0.031 0.000 2.280 61 R HA 0.080 4.421 4.340 0.002 0.000 0.207 61 R C -0.528 175.600 176.300 -0.287 0.000 1.043 61 R CA 0.289 56.279 56.100 -0.183 0.000 1.006 61 R CB -0.365 29.765 30.300 -0.283 0.000 0.885 61 R HN 0.329 nan 8.270 nan 0.000 0.467 62 F N 1.753 121.670 119.950 -0.054 0.000 2.404 62 F HA 0.370 4.898 4.527 0.002 0.000 0.339 62 F C 0.379 176.130 175.800 -0.081 0.000 1.105 62 F CA -0.248 57.700 58.000 -0.086 0.000 1.087 62 F CB 1.836 40.803 39.000 -0.054 0.000 1.143 62 F HN 0.104 nan 8.300 nan 0.000 0.491 63 S N 1.113 116.849 115.700 0.060 0.000 2.547 63 S HA 0.862 5.334 4.470 0.002 0.000 0.270 63 S C -0.885 173.679 174.600 -0.060 0.000 1.150 63 S CA -0.780 57.425 58.200 0.009 0.000 0.850 63 S CB 1.486 64.679 63.200 -0.011 0.000 1.118 63 S HN 0.973 nan 8.310 nan 0.000 0.461 64 G N 0.281 109.065 108.800 -0.025 0.000 2.498 64 G HA2 0.865 4.826 3.960 0.002 0.000 0.312 64 G HA3 0.865 4.826 3.960 0.002 0.000 0.312 64 G C -0.572 174.346 174.900 0.031 0.000 1.230 64 G CA -0.325 44.758 45.100 -0.027 0.000 0.968 64 G HN 1.926 nan 8.290 nan 0.000 0.481 65 S N -1.027 114.712 115.700 0.066 0.000 2.671 65 S HA 0.563 5.034 4.470 0.002 0.000 0.270 65 S C -1.658 172.997 174.600 0.092 0.000 1.166 65 S CA -0.905 57.333 58.200 0.063 0.000 0.868 65 S CB 0.692 63.906 63.200 0.024 0.000 1.190 65 S HN 0.678 nan 8.310 nan 0.000 0.494 66 L N 1.106 122.367 121.223 0.063 0.000 2.325 66 L HA 0.640 4.981 4.340 0.002 0.000 0.281 66 L C -1.227 175.670 176.870 0.045 0.000 1.004 66 L CA -0.579 54.300 54.840 0.064 0.000 0.823 66 L CB 1.300 43.387 42.059 0.047 0.000 1.236 66 L HN 0.591 nan 8.230 nan 0.000 0.415 67 I N 3.123 123.723 120.570 0.050 0.000 2.439 67 I HA 0.551 4.722 4.170 0.002 0.000 0.283 67 I C 0.825 176.965 176.117 0.038 0.000 1.023 67 I CA -0.209 61.111 61.300 0.034 0.000 1.100 67 I CB 1.557 39.573 38.000 0.027 0.000 1.238 67 I HN 0.842 nan 8.210 nan 0.000 0.445 68 G N 5.888 114.705 108.800 0.030 0.000 2.527 68 G HA2 -0.301 3.660 3.960 0.002 0.000 0.268 68 G HA3 -0.301 3.660 3.960 0.002 0.000 0.268 68 G C -0.062 174.859 174.900 0.036 0.000 1.175 68 G CA 0.495 45.613 45.100 0.030 0.000 0.962 68 G HN 0.788 nan 8.290 nan 0.000 0.560 69 D N 1.015 121.440 120.400 0.040 0.000 2.615 69 D HA 0.433 5.075 4.640 0.002 0.000 0.236 69 D C 0.519 176.855 176.300 0.059 0.000 1.233 69 D CA 0.148 54.175 54.000 0.045 0.000 0.829 69 D CB 0.298 41.122 40.800 0.039 0.000 1.024 69 D HN 0.649 nan 8.370 nan 0.000 0.490 70 K N 0.010 120.452 120.400 0.070 0.000 2.435 70 K HA 0.760 5.081 4.320 0.002 0.000 0.251 70 K C -0.833 175.842 176.600 0.125 0.000 0.954 70 K CA -1.206 55.139 56.287 0.097 0.000 0.820 70 K CB 2.572 35.134 32.500 0.104 0.000 1.292 70 K HN 0.052 nan 8.250 nan 0.000 0.436 71 A N 0.976 123.899 122.820 0.173 0.000 2.302 71 A HA 0.782 5.104 4.320 0.002 0.000 0.285 71 A C -0.785 177.041 177.584 0.404 0.000 1.105 71 A CA -0.290 51.905 52.037 0.263 0.000 0.816 71 A CB 0.777 19.936 19.000 0.265 0.000 1.067 71 A HN 0.727 nan 8.150 nan 0.000 0.489 72 A N 0.646 123.685 122.820 0.366 0.000 2.549 72 A HA 0.644 4.965 4.320 0.002 0.000 0.297 72 A C -1.436 176.014 177.584 -0.223 0.000 1.061 72 A CA -0.439 51.697 52.037 0.164 0.000 0.690 72 A CB 1.323 20.351 19.000 0.046 0.000 1.287 72 A HN 1.742 nan 8.150 nan 0.000 0.402 73 L N 1.391 122.177 121.223 -0.729 0.000 2.319 73 L HA 0.727 5.068 4.340 0.002 0.000 0.281 73 L C -0.521 176.059 176.870 -0.483 0.000 1.005 73 L CA 0.335 54.626 54.840 -0.915 0.000 0.828 73 L CB 1.641 42.697 42.059 -1.672 0.000 1.227 73 L HN 0.614 nan 8.230 nan 0.000 0.415 74 T N 6.524 120.898 114.554 -0.301 0.000 2.794 74 T HA 0.606 4.957 4.350 0.002 0.000 0.280 74 T C -0.091 174.462 174.700 -0.244 0.000 0.987 74 T CA -0.098 61.866 62.100 -0.228 0.000 0.993 74 T CB 0.911 69.688 68.868 -0.153 0.000 0.939 74 T HN 0.443 nan 8.240 nan 0.000 0.449 75 I N 3.035 123.431 120.570 -0.290 0.000 2.382 75 I HA 0.239 4.410 4.170 0.002 0.000 0.285 75 I C 0.164 176.099 176.117 -0.303 0.000 1.007 75 I CA -0.665 60.383 61.300 -0.420 0.000 1.142 75 I CB 1.394 39.102 38.000 -0.487 0.000 1.289 75 I HN 0.516 nan 8.210 nan 0.000 0.453 76 T N 4.747 119.133 114.554 -0.279 0.000 2.997 76 T HA 0.421 4.772 4.350 0.002 0.000 0.311 76 T C 0.725 175.317 174.700 -0.179 0.000 1.079 76 T CA -0.302 61.686 62.100 -0.187 0.000 0.982 76 T CB 0.436 69.220 68.868 -0.140 0.000 1.032 76 T HN 1.029 nan 8.240 nan 0.000 0.581 77 G N 2.527 111.233 108.800 -0.157 0.000 2.683 77 G HA2 0.072 4.034 3.960 0.002 0.000 0.234 77 G HA3 0.072 4.034 3.960 0.002 0.000 0.234 77 G C 0.180 174.990 174.900 -0.150 0.000 1.135 77 G CA -0.631 44.394 45.100 -0.126 0.000 0.975 77 G HN 1.094 nan 8.290 nan 0.000 0.511 78 A N 0.591 123.318 122.820 -0.155 0.000 2.573 78 A HA 0.456 4.777 4.320 0.002 0.000 0.250 78 A C 0.834 178.371 177.584 -0.077 0.000 1.049 78 A CA 0.734 52.684 52.037 -0.144 0.000 0.767 78 A CB 0.307 19.244 19.000 -0.105 0.000 0.965 78 A HN 0.585 nan 8.150 nan 0.000 0.514 79 Q N 1.184 120.950 119.800 -0.057 0.000 2.195 79 Q HA 0.303 4.644 4.340 0.002 0.000 0.250 79 Q C 1.329 177.349 176.000 0.033 0.000 0.988 79 Q CA -0.346 55.452 55.803 -0.007 0.000 0.911 79 Q CB 1.004 29.744 28.738 0.003 0.000 1.258 79 Q HN 0.780 nan 8.270 nan 0.000 0.475 80 T N 1.147 115.725 114.554 0.040 0.000 2.788 80 T HA -0.109 4.242 4.350 0.002 0.000 0.268 80 T C 1.105 175.850 174.700 0.075 0.000 1.044 80 T CA 1.133 63.267 62.100 0.057 0.000 1.139 80 T CB 0.169 69.063 68.868 0.043 0.000 0.867 80 T HN 0.368 nan 8.240 nan 0.000 0.454 81 E N 1.545 121.789 120.200 0.073 0.000 2.267 81 E HA -0.114 4.237 4.350 0.002 0.000 0.197 81 E C 1.460 178.143 176.600 0.139 0.000 0.998 81 E CA 0.788 57.241 56.400 0.089 0.000 0.830 81 E CB -0.281 29.471 29.700 0.087 0.000 0.751 81 E HN 0.566 nan 8.360 nan 0.000 0.491 82 D N 0.804 121.309 120.400 0.176 0.000 2.349 82 D HA -0.058 4.583 4.640 0.002 0.000 0.224 82 D C 0.526 177.002 176.300 0.294 0.000 1.029 82 D CA 0.158 54.338 54.000 0.300 0.000 0.879 82 D CB -0.084 40.878 40.800 0.270 0.000 0.906 82 D HN 0.299 nan 8.370 nan 0.000 0.528 83 E N 0.741 121.050 120.200 0.182 0.000 2.351 83 E HA 0.308 4.660 4.350 0.002 0.000 0.266 83 E C -0.516 176.145 176.600 0.101 0.000 1.031 83 E CA -0.261 56.236 56.400 0.162 0.000 0.911 83 E CB 0.404 30.187 29.700 0.138 0.000 0.986 83 E HN 0.111 nan 8.360 nan 0.000 0.446 84 A N 4.282 127.147 122.820 0.076 0.000 2.410 84 A HA 0.391 4.712 4.320 0.002 0.000 0.300 84 A C -1.472 176.003 177.584 -0.182 0.000 1.077 84 A CA -0.840 51.116 52.037 -0.135 0.000 0.610 84 A CB 0.622 19.409 19.000 -0.355 0.000 1.371 84 A HN 0.549 nan 8.150 nan 0.000 0.510 85 I N 0.717 121.096 120.570 -0.318 0.000 2.336 85 I HA 0.420 4.591 4.170 0.002 0.000 0.292 85 I C -1.391 174.474 176.117 -0.419 0.000 0.991 85 I CA -0.297 60.841 61.300 -0.270 0.000 1.227 85 I CB 1.179 39.043 38.000 -0.226 0.000 1.366 85 I HN 0.566 nan 8.210 nan 0.000 0.466 86 Y N 5.778 126.030 120.300 -0.080 0.000 2.334 86 Y HA 0.447 4.998 4.550 0.002 0.000 0.336 86 Y C -0.377 175.558 175.900 0.059 0.000 0.960 86 Y CA -0.476 57.691 58.100 0.111 0.000 1.164 86 Y CB 1.148 39.749 38.460 0.235 0.000 1.155 86 Y HN 0.318 nan 8.280 nan 0.000 0.478 87 F N 2.109 122.284 119.950 0.374 0.000 2.422 87 F HA 0.529 5.057 4.527 0.002 0.000 0.333 87 F C 0.177 176.084 175.800 0.178 0.000 1.095 87 F CA -0.747 57.434 58.000 0.300 0.000 1.038 87 F CB 1.108 40.300 39.000 0.320 0.000 1.156 87 F HN 0.416 nan 8.300 nan 0.000 0.483 88 c N 2.844 121.511 118.600 0.111 0.000 2.435 88 c HA 0.946 5.518 4.570 0.002 0.000 0.333 88 c C -0.546 173.427 174.090 -0.195 0.000 1.202 88 c CA -0.284 55.762 56.329 -0.473 0.000 1.830 88 c CB -0.061 41.979 42.510 -0.783 0.000 2.326 88 c HN 0.931 nan 8.230 nan 0.000 0.507 89 A N 5.731 128.331 122.820 -0.366 0.000 2.427 89 A HA 0.797 5.119 4.320 0.002 0.000 0.298 89 A C -1.501 176.059 177.584 -0.040 0.000 1.036 89 A CA -0.428 51.366 52.037 -0.405 0.000 0.701 89 A CB 0.842 19.211 19.000 -1.052 0.000 1.250 89 A HN 0.895 nan 8.150 nan 0.000 0.412 90 L N 2.094 123.355 121.223 0.064 0.000 2.362 90 L HA 0.529 4.870 4.340 0.002 0.000 0.271 90 L C -0.566 176.215 176.870 -0.147 0.000 1.002 90 L CA -0.588 54.237 54.840 -0.024 0.000 0.818 90 L CB 1.987 43.894 42.059 -0.254 0.000 1.298 90 L HN 0.853 nan 8.230 nan 0.000 0.420 91 W N 3.031 123.935 121.300 -0.659 0.000 2.361 91 W HA 0.343 5.004 4.660 0.002 0.000 0.309 91 W C -1.657 174.332 176.519 -0.883 0.000 1.122 91 W CA -0.473 56.286 57.345 -0.977 0.000 1.208 91 W CB 1.228 29.935 29.460 -1.254 0.000 1.246 91 W HN 0.430 nan 8.180 nan 0.000 0.490 92 Y N 5.642 125.274 120.300 -1.113 0.000 2.836 92 Y HA 0.121 4.672 4.550 0.002 0.000 0.359 92 Y C 1.184 176.472 175.900 -1.020 0.000 1.060 92 Y CA -0.111 57.468 58.100 -0.869 0.000 1.161 92 Y CB 0.427 38.460 38.460 -0.712 0.000 1.225 92 Y HN 0.628 nan 8.280 nan 0.000 0.621 93 S N 0.317 115.449 115.700 -0.948 0.000 1.619 93 S HA -0.356 4.115 4.470 0.002 0.000 0.235 93 S C 1.046 175.253 174.600 -0.654 0.000 0.805 93 S CA 2.337 60.222 58.200 -0.524 0.000 1.403 93 S CB -0.869 62.205 63.200 -0.211 0.000 1.782 93 S HN 0.814 nan 8.310 nan 0.000 0.524 94 N N 1.670 119.801 118.700 -0.949 0.000 2.116 94 N HA 0.194 4.936 4.740 0.002 0.000 0.230 94 N C -0.238 174.859 175.510 -0.688 0.000 1.326 94 N CA 0.362 53.048 53.050 -0.606 0.000 0.867 94 N CB 0.177 38.579 38.487 -0.141 0.000 1.174 94 N HN 0.895 nan 8.380 nan 0.000 0.506 95 H N -3.114 115.127 119.070 -1.381 0.000 3.003 95 H HA 0.358 4.915 4.556 0.002 0.000 0.327 95 H C -1.839 173.228 175.328 -0.435 0.000 1.353 95 H CA -0.892 54.807 56.048 -0.581 0.000 1.142 95 H CB 0.046 29.694 29.762 -0.191 0.000 1.864 95 H HN 0.001 nan 8.280 nan 0.000 0.529 96 W N 0.839 122.193 121.300 0.090 0.000 2.512 96 W HA 0.590 5.251 4.660 0.002 0.000 0.335 96 W C -0.583 175.983 176.519 0.078 0.000 1.088 96 W CA -0.793 56.575 57.345 0.038 0.000 1.236 96 W CB 2.105 31.577 29.460 0.020 0.000 1.307 96 W HN 0.340 nan 8.180 nan 0.000 0.567 97 V N 3.428 123.524 119.914 0.302 0.000 2.577 97 V HA 0.381 4.502 4.120 0.002 0.000 0.303 97 V C -0.676 175.513 176.094 0.158 0.000 1.042 97 V CA -1.108 61.370 62.300 0.297 0.000 0.872 97 V CB 0.971 32.998 31.823 0.341 0.000 0.998 97 V HN 0.302 nan 8.190 nan 0.000 0.423 98 F N 2.084 122.145 119.950 0.185 0.000 2.377 98 F HA 0.715 5.244 4.527 0.002 0.000 0.328 98 F C 1.172 177.073 175.800 0.168 0.000 1.094 98 F CA 0.143 58.229 58.000 0.144 0.000 1.093 98 F CB 1.335 40.383 39.000 0.081 0.000 1.214 98 F HN 0.574 nan 8.300 nan 0.000 0.518 99 G N 0.138 109.168 108.800 0.384 0.000 2.528 99 G HA2 0.396 4.357 3.960 0.002 0.000 0.289 99 G HA3 0.396 4.357 3.960 0.002 0.000 0.289 99 G C 0.920 176.049 174.900 0.381 0.000 1.192 99 G CA -0.378 44.890 45.100 0.280 0.000 0.921 99 G HN 0.916 nan 8.290 nan 0.000 0.512 100 G N -1.150 107.804 108.800 0.257 0.000 2.625 100 G HA2 0.435 4.396 3.960 0.002 0.000 0.214 100 G HA3 0.435 4.396 3.960 0.002 0.000 0.214 100 G C 1.061 176.041 174.900 0.135 0.000 1.132 100 G CA 1.021 46.271 45.100 0.251 0.000 0.782 100 G HN 1.982 nan 8.290 nan 0.000 0.538 101 G N -1.906 106.866 108.800 -0.045 0.000 2.705 101 G HA2 0.111 4.072 3.960 0.002 0.000 0.686 101 G HA3 0.111 4.072 3.960 0.002 0.000 0.686 101 G C -0.514 174.235 174.900 -0.252 0.000 1.285 101 G CA -0.336 44.399 45.100 -0.608 0.000 0.800 101 G HN 0.685 nan 8.290 nan 0.000 0.611 102 T N 1.770 116.223 114.554 -0.169 0.000 2.840 102 T HA 0.496 4.847 4.350 0.002 0.000 0.287 102 T C 0.229 174.936 174.700 0.011 0.000 0.991 102 T CA -0.605 61.492 62.100 -0.005 0.000 0.964 102 T CB 1.586 70.525 68.868 0.119 0.000 0.954 102 T HN 0.724 nan 8.240 nan 0.000 0.438 103 K N 3.779 124.172 120.400 -0.012 0.000 2.316 103 K HA 0.417 4.738 4.320 0.002 0.000 0.289 103 K C -0.807 175.824 176.600 0.051 0.000 1.070 103 K CA -0.666 55.623 56.287 0.004 0.000 0.928 103 K CB 0.410 32.897 32.500 -0.023 0.000 1.039 103 K HN 0.384 nan 8.250 nan 0.000 0.480 104 L N 4.200 125.500 121.223 0.128 0.000 2.296 104 L HA 0.352 4.694 4.340 0.002 0.000 0.286 104 L C -0.903 176.026 176.870 0.098 0.000 1.023 104 L CA 0.188 55.106 54.840 0.129 0.000 0.812 104 L CB 1.850 44.046 42.059 0.229 0.000 1.223 104 L HN 0.565 nan 8.230 nan 0.000 0.421 105 T N 4.608 119.184 114.554 0.037 0.000 2.771 105 T HA 0.503 4.854 4.350 0.002 0.000 0.281 105 T C -0.577 174.155 174.700 0.054 0.000 0.982 105 T CA -0.325 61.794 62.100 0.032 0.000 0.978 105 T CB 1.268 70.087 68.868 -0.081 0.000 0.930 105 T HN 0.338 nan 8.240 nan 0.000 0.447 106 V N 5.386 125.363 119.914 0.105 0.000 2.257 106 V HA 0.212 4.333 4.120 0.002 0.000 0.269 106 V C -0.147 176.035 176.094 0.147 0.000 1.040 106 V CA -0.944 61.413 62.300 0.095 0.000 0.813 106 V CB 0.647 32.520 31.823 0.084 0.000 1.065 106 V HN 0.691 nan 8.190 nan 0.000 0.457 107 L N 4.376 125.688 121.223 0.149 0.000 2.806 107 L HA 0.043 4.384 4.340 0.002 0.000 0.282 107 L C 1.378 178.350 176.870 0.169 0.000 1.166 107 L CA 1.171 56.149 54.840 0.229 0.000 0.969 107 L CB -0.092 42.059 42.059 0.154 0.000 1.304 107 L HN 0.704 nan 8.230 nan 0.000 0.474 108 G N 3.613 112.513 108.800 0.166 0.000 3.441 108 G HA2 0.301 4.262 3.960 0.002 0.000 0.263 108 G HA3 0.301 4.262 3.960 0.002 0.000 0.263 108 G C 0.124 175.000 174.900 -0.040 0.000 1.014 108 G CA 0.255 45.378 45.100 0.037 0.000 0.833 108 G HN 0.637 nan 8.290 nan 0.000 0.514 109 Q N -0.736 119.044 119.800 -0.034 0.000 2.687 109 Q HA 0.482 4.823 4.340 0.002 0.000 0.295 109 Q C -3.282 172.753 176.000 0.059 0.000 0.920 109 Q CA -1.652 54.104 55.803 -0.078 0.000 0.766 109 Q CB 0.752 29.334 28.738 -0.260 0.000 1.467 109 Q HN -0.095 nan 8.270 nan 0.000 0.415 110 P HA 0.099 nan 4.420 nan 0.000 0.269 110 P C -0.932 176.505 177.300 0.228 0.000 1.215 110 P CA -0.305 62.865 63.100 0.117 0.000 0.780 110 P CB 0.465 32.205 31.700 0.067 0.000 0.898 111 K N 0.877 121.413 120.400 0.227 0.000 2.380 111 K HA 0.274 4.595 4.320 0.002 0.000 0.267 111 K C 0.244 176.996 176.600 0.253 0.000 0.990 111 K CA 0.445 56.897 56.287 0.274 0.000 0.946 111 K CB 0.132 32.734 32.500 0.170 0.000 0.937 111 K HN 0.314 nan 8.250 nan 0.000 0.491 112 S N 0.629 116.513 115.700 0.307 0.000 2.677 112 S HA 0.291 4.762 4.470 0.002 0.000 0.283 112 S C -0.956 173.710 174.600 0.111 0.000 1.159 112 S CA -0.584 57.734 58.200 0.196 0.000 1.001 112 S CB 0.803 64.109 63.200 0.178 0.000 1.032 112 S HN 0.461 nan 8.310 nan 0.000 0.487 113 S N 5.316 121.057 115.700 0.068 0.000 2.592 113 S HA 0.446 4.917 4.470 0.002 0.000 0.271 113 S C -2.434 172.126 174.600 -0.066 0.000 1.326 113 S CA -0.807 57.377 58.200 -0.028 0.000 1.024 113 S CB 0.547 63.774 63.200 0.045 0.000 0.921 113 S HN 0.664 nan 8.310 nan 0.000 0.527 114 P HA 0.178 nan 4.420 nan 0.000 0.276 114 P C -0.921 176.372 177.300 -0.011 0.000 1.230 114 P CA -0.283 62.797 63.100 -0.033 0.000 0.776 114 P CB 0.615 32.196 31.700 -0.199 0.000 0.888 115 S N 1.833 117.553 115.700 0.034 0.000 2.452 115 S HA 0.317 4.788 4.470 0.002 0.000 0.284 115 S C 0.127 174.724 174.600 -0.006 0.000 1.171 115 S CA -0.473 57.732 58.200 0.009 0.000 1.064 115 S CB 0.185 63.398 63.200 0.022 0.000 0.967 115 S HN 0.185 nan 8.310 nan 0.000 0.484 116 V N 5.611 125.498 119.914 -0.045 0.000 2.581 116 V HA 0.541 4.662 4.120 0.002 0.000 0.303 116 V C -0.258 175.770 176.094 -0.110 0.000 1.041 116 V CA -0.923 61.331 62.300 -0.077 0.000 0.907 116 V CB 1.729 33.490 31.823 -0.103 0.000 0.994 116 V HN 0.816 nan 8.190 nan 0.000 0.442 117 N N 3.902 122.514 118.700 -0.148 0.000 2.454 117 N HA 0.450 5.192 4.740 0.002 0.000 0.291 117 N C -1.570 173.737 175.510 -0.338 0.000 1.079 117 N CA -0.539 52.341 53.050 -0.283 0.000 0.893 117 N CB 2.993 41.281 38.487 -0.332 0.000 1.512 117 N HN 0.508 nan 8.380 nan 0.000 0.497 118 L N 2.159 123.177 121.223 -0.341 0.000 2.307 118 L HA 0.664 5.005 4.340 0.002 0.000 0.284 118 L C -1.599 175.142 176.870 -0.216 0.000 1.023 118 L CA -0.313 54.423 54.840 -0.173 0.000 0.810 118 L CB 0.526 42.542 42.059 -0.070 0.000 1.231 118 L HN 0.323 nan 8.230 nan 0.000 0.423 119 F N 6.139 126.147 119.950 0.096 0.000 2.469 119 F HA 0.687 5.215 4.527 0.002 0.000 0.332 119 F C -1.977 173.834 175.800 0.019 0.000 1.103 119 F CA -1.800 56.235 58.000 0.058 0.000 0.979 119 F CB 1.483 40.506 39.000 0.039 0.000 1.137 119 F HN 0.442 nan 8.300 nan 0.000 0.463 120 P HA 0.241 nan 4.420 nan 0.000 0.278 120 P C -2.761 174.388 177.300 -0.252 0.000 1.266 120 P CA -1.712 61.337 63.100 -0.086 0.000 0.807 120 P CB 0.490 32.227 31.700 0.061 0.000 1.094 121 P HA 0.057 nan 4.420 nan 0.000 0.278 121 P C 0.083 177.186 177.300 -0.329 0.000 1.238 121 P CA 0.016 62.813 63.100 -0.504 0.000 0.794 121 P CB 0.443 31.672 31.700 -0.785 0.000 0.955 122 S N 0.828 116.406 115.700 -0.205 0.000 2.593 122 S HA 0.079 4.550 4.470 0.002 0.000 0.269 122 S C 1.543 176.080 174.600 -0.105 0.000 1.334 122 S CA 0.045 58.172 58.200 -0.122 0.000 1.015 122 S CB 0.133 63.273 63.200 -0.100 0.000 0.912 122 S HN 0.535 nan 8.310 nan 0.000 0.541 123 S N 0.968 116.639 115.700 -0.049 0.000 2.402 123 S HA -0.142 4.329 4.470 0.002 0.000 0.229 123 S C 1.317 175.898 174.600 -0.032 0.000 1.021 123 S CA 1.033 59.220 58.200 -0.021 0.000 0.974 123 S CB -0.724 62.482 63.200 0.010 0.000 0.800 123 S HN 0.791 nan 8.310 nan 0.000 0.484 124 E N 1.764 121.939 120.200 -0.042 0.000 2.031 124 E HA -0.126 4.225 4.350 0.002 0.000 0.193 124 E C 2.102 178.670 176.600 -0.053 0.000 0.994 124 E CA 1.464 57.839 56.400 -0.041 0.000 0.800 124 E CB -0.314 29.360 29.700 -0.044 0.000 0.752 124 E HN 0.787 nan 8.360 nan 0.000 0.447 125 E N 0.467 120.621 120.200 -0.078 0.000 2.150 125 E HA -0.169 4.183 4.350 0.002 0.000 0.193 125 E C 1.884 178.434 176.600 -0.084 0.000 0.985 125 E CA 0.612 56.958 56.400 -0.090 0.000 0.814 125 E CB -0.042 29.584 29.700 -0.122 0.000 0.752 125 E HN 0.239 nan 8.360 nan 0.000 0.466 126 L N 0.530 121.702 121.223 -0.085 0.000 2.191 126 L HA -0.154 4.187 4.340 0.002 0.000 0.212 126 L C 2.462 179.322 176.870 -0.016 0.000 1.103 126 L CA 1.065 55.874 54.840 -0.051 0.000 0.769 126 L CB -0.242 41.803 42.059 -0.023 0.000 0.908 126 L HN 0.029 nan 8.230 nan 0.000 0.438 127 K N -0.295 120.094 120.400 -0.019 0.000 2.280 127 K HA -0.138 4.184 4.320 0.002 0.000 0.202 127 K C 1.828 178.420 176.600 -0.013 0.000 1.047 127 K CA 1.691 57.972 56.287 -0.009 0.000 0.942 127 K CB -0.165 32.328 32.500 -0.011 0.000 0.739 127 K HN 0.426 nan 8.250 nan 0.000 0.457 128 T N -1.907 112.631 114.554 -0.025 0.000 3.169 128 T HA 0.133 4.484 4.350 0.002 0.000 0.250 128 T C 0.252 174.940 174.700 -0.020 0.000 1.111 128 T CA -0.175 61.909 62.100 -0.026 0.000 1.010 128 T CB -0.168 68.676 68.868 -0.039 0.000 0.984 128 T HN 0.130 nan 8.240 nan 0.000 0.537 129 K N -0.159 120.235 120.400 -0.011 0.000 3.281 129 K HA -0.148 4.173 4.320 0.002 0.000 0.295 129 K C -0.362 176.235 176.600 -0.006 0.000 1.233 129 K CA 0.774 57.062 56.287 0.003 0.000 0.866 129 K CB -1.323 31.181 32.500 0.007 0.000 1.265 129 K HN 0.516 nan 8.250 nan 0.000 0.482 130 K N -0.400 119.982 120.400 -0.031 0.000 2.443 130 K HA 0.786 5.107 4.320 0.002 0.000 0.251 130 K C -1.226 175.316 176.600 -0.096 0.000 0.972 130 K CA -0.536 55.719 56.287 -0.053 0.000 0.833 130 K CB 2.304 34.765 32.500 -0.065 0.000 1.317 130 K HN 0.136 nan 8.250 nan 0.000 0.441 131 A N 1.037 123.782 122.820 -0.125 0.000 2.427 131 A HA 0.594 4.916 4.320 0.002 0.000 0.298 131 A C -1.227 176.216 177.584 -0.235 0.000 1.036 131 A CA -0.601 51.298 52.037 -0.230 0.000 0.701 131 A CB 1.627 20.465 19.000 -0.269 0.000 1.250 131 A HN 0.489 nan 8.150 nan 0.000 0.412 132 T N 2.752 117.151 114.554 -0.258 0.000 2.841 132 T HA 0.554 4.906 4.350 0.002 0.000 0.285 132 T C -0.570 174.025 174.700 -0.176 0.000 0.991 132 T CA -0.192 61.792 62.100 -0.193 0.000 0.966 132 T CB 0.813 69.597 68.868 -0.140 0.000 0.962 132 T HN 0.474 nan 8.240 nan 0.000 0.438 133 L N 3.263 124.394 121.223 -0.154 0.000 2.289 133 L HA 0.625 4.966 4.340 0.002 0.000 0.285 133 L C -0.454 176.539 176.870 0.204 0.000 1.049 133 L CA -0.838 53.986 54.840 -0.025 0.000 0.804 133 L CB 1.389 43.403 42.059 -0.075 0.000 1.195 133 L HN 0.356 nan 8.230 nan 0.000 0.428 134 V N 2.473 122.579 119.914 0.320 0.000 2.384 134 V HA 0.251 4.372 4.120 0.002 0.000 0.287 134 V C -0.434 175.883 176.094 0.371 0.000 1.020 134 V CA -0.610 61.905 62.300 0.357 0.000 0.850 134 V CB 1.671 33.703 31.823 0.349 0.000 0.987 134 V HN 0.859 nan 8.190 nan 0.000 0.436 135 c N 6.014 124.770 118.600 0.261 0.000 2.264 135 c HA 0.671 5.242 4.570 0.002 0.000 0.322 135 c C 0.820 174.930 174.090 0.034 0.000 1.210 135 c CA -0.384 56.006 56.329 0.102 0.000 1.539 135 c CB -0.282 42.215 42.510 -0.022 0.000 2.167 135 c HN 1.016 nan 8.230 nan 0.000 0.463 136 T N 4.074 118.661 114.554 0.055 0.000 2.845 136 T HA 0.684 5.035 4.350 0.002 0.000 0.288 136 T C -0.534 174.186 174.700 0.035 0.000 0.980 136 T CA -0.415 61.726 62.100 0.068 0.000 1.071 136 T CB 0.766 69.723 68.868 0.149 0.000 0.941 136 T HN 0.581 nan 8.240 nan 0.000 0.487 137 I N 3.404 124.021 120.570 0.078 0.000 2.468 137 I HA 0.410 4.582 4.170 0.002 0.000 0.284 137 I C 0.361 176.635 176.117 0.262 0.000 1.038 137 I CA -0.699 60.673 61.300 0.120 0.000 1.083 137 I CB 1.908 39.950 38.000 0.071 0.000 1.223 137 I HN 0.960 nan 8.210 nan 0.000 0.443 138 T N 0.165 114.846 114.554 0.210 0.000 2.907 138 T HA 0.571 4.923 4.350 0.002 0.000 0.290 138 T C 0.005 174.800 174.700 0.159 0.000 1.066 138 T CA -0.637 61.561 62.100 0.164 0.000 1.012 138 T CB 1.850 70.761 68.868 0.072 0.000 1.184 138 T HN 0.548 nan 8.240 nan 0.000 0.522 139 E N -0.308 119.912 120.200 0.032 0.000 2.320 139 E HA -0.141 4.210 4.350 0.002 0.000 0.234 139 E C -0.785 175.874 176.600 0.098 0.000 1.183 139 E CA 0.811 57.227 56.400 0.026 0.000 0.713 139 E CB -2.076 27.645 29.700 0.035 0.000 1.226 139 E HN 0.611 nan 8.360 nan 0.000 0.382 140 F N -1.382 118.588 119.950 0.032 0.000 2.508 140 F HA 0.768 5.296 4.527 0.002 0.000 0.325 140 F C -0.529 175.359 175.800 0.146 0.000 1.090 140 F CA -1.369 56.582 58.000 -0.081 0.000 0.945 140 F CB 1.309 40.111 39.000 -0.331 0.000 1.156 140 F HN -0.073 nan 8.300 nan 0.000 0.463 141 Y N 4.269 124.690 120.300 0.202 0.000 2.442 141 Y HA 0.489 5.040 4.550 0.002 0.000 0.330 141 Y C -2.907 173.199 175.900 0.344 0.000 1.100 141 Y CA -2.568 55.676 58.100 0.240 0.000 1.034 141 Y CB 2.429 40.983 38.460 0.157 0.000 1.285 141 Y HN 0.543 nan 8.280 nan 0.000 0.440 142 P HA 0.139 nan 4.420 nan 0.000 0.272 142 P C 0.126 177.268 177.300 -0.265 0.000 1.240 142 P CA 0.006 62.631 63.100 -0.792 0.000 0.791 142 P CB 0.860 32.181 31.700 -0.632 0.000 0.978 143 G N 0.065 108.414 108.800 -0.752 0.000 3.197 143 G HA2 0.403 4.364 3.960 0.002 0.000 0.257 143 G HA3 0.403 4.364 3.960 0.002 0.000 0.257 143 G C -0.014 174.781 174.900 -0.174 0.000 0.835 143 G CA -0.031 44.536 45.100 -0.887 0.000 2.001 143 G HN 0.707 nan 8.290 nan 0.000 0.625 144 A N 0.444 123.322 122.820 0.097 0.000 2.429 144 A HA 0.768 5.089 4.320 0.002 0.000 0.289 144 A C -0.573 177.009 177.584 -0.004 0.000 1.043 144 A CA -0.398 51.656 52.037 0.029 0.000 0.722 144 A CB 1.597 20.564 19.000 -0.055 0.000 1.243 144 A HN 1.408 nan 8.150 nan 0.000 0.415 145 V N -0.524 119.332 119.914 -0.096 0.000 3.188 145 V HA 0.822 4.943 4.120 0.002 0.000 0.305 145 V C -0.911 175.116 176.094 -0.111 0.000 1.232 145 V CA -1.243 60.944 62.300 -0.187 0.000 1.043 145 V CB 1.985 33.513 31.823 -0.492 0.000 1.068 145 V HN 0.912 nan 8.190 nan 0.000 0.439 146 R N 0.869 121.309 120.500 -0.101 0.000 2.621 146 R HA 0.844 5.185 4.340 0.002 0.000 0.292 146 R C -1.589 174.674 176.300 -0.061 0.000 0.969 146 R CA -0.733 55.336 56.100 -0.053 0.000 0.887 146 R CB 2.469 32.748 30.300 -0.034 0.000 1.180 146 R HN 0.649 nan 8.270 nan 0.000 0.450 147 V N 2.572 122.473 119.914 -0.022 0.000 2.581 147 V HA 0.415 4.536 4.120 0.002 0.000 0.303 147 V C -0.368 175.745 176.094 0.032 0.000 1.041 147 V CA -0.621 61.658 62.300 -0.035 0.000 0.907 147 V CB 2.012 33.820 31.823 -0.025 0.000 0.994 147 V HN 0.730 nan 8.190 nan 0.000 0.442 148 D N 1.914 122.310 120.400 -0.006 0.000 2.732 148 D HA 0.432 5.073 4.640 0.002 0.000 0.229 148 D C -1.428 174.841 176.300 -0.052 0.000 1.152 148 D CA -0.229 53.834 54.000 0.106 0.000 0.854 148 D CB 2.569 43.484 40.800 0.191 0.000 1.590 148 D HN 0.430 nan 8.370 nan 0.000 0.468 149 W N 0.851 122.163 121.300 0.019 0.000 2.706 149 W HA 0.454 5.115 4.660 0.002 0.000 0.346 149 W C 0.179 176.648 176.519 -0.084 0.000 1.071 149 W CA -0.590 56.733 57.345 -0.035 0.000 1.206 149 W CB 1.774 31.255 29.460 0.034 0.000 1.413 149 W HN -0.121 nan 8.180 nan 0.000 0.542 150 K N 1.607 122.074 120.400 0.112 0.000 2.469 150 K HA 0.826 5.147 4.320 0.002 0.000 0.254 150 K C -1.228 175.374 176.600 0.004 0.000 0.939 150 K CA -1.157 55.129 56.287 -0.001 0.000 0.812 150 K CB 2.321 34.725 32.500 -0.159 0.000 1.301 150 K HN 0.431 nan 8.250 nan 0.000 0.433 151 A N 2.264 125.021 122.820 -0.106 0.000 2.340 151 A HA 0.406 4.727 4.320 0.002 0.000 0.297 151 A C -0.679 176.753 177.584 -0.252 0.000 1.195 151 A CA -0.452 51.370 52.037 -0.359 0.000 0.769 151 A CB 0.347 19.090 19.000 -0.428 0.000 1.163 151 A HN 0.870 nan 8.150 nan 0.000 0.472 152 D N 1.853 122.100 120.400 -0.256 0.000 2.751 152 D HA -0.212 4.429 4.640 0.002 0.000 0.233 152 D C 1.183 177.440 176.300 -0.071 0.000 1.149 152 D CA 2.758 56.679 54.000 -0.131 0.000 0.682 152 D CB -1.191 39.562 40.800 -0.078 0.000 1.068 152 D HN 2.000 nan 8.370 nan 0.000 0.429 153 G N -1.279 107.480 108.800 -0.067 0.000 2.195 153 G HA2 -0.263 3.698 3.960 0.002 0.000 0.246 153 G HA3 -0.263 3.698 3.960 0.002 0.000 0.246 153 G C 0.417 175.308 174.900 -0.016 0.000 0.984 153 G CA 1.049 46.130 45.100 -0.031 0.000 0.633 153 G HN 1.121 nan 8.290 nan 0.000 0.525 154 T N -0.682 113.857 114.554 -0.025 0.000 2.885 154 T HA 0.725 5.077 4.350 0.002 0.000 0.285 154 T C -2.898 171.805 174.700 0.005 0.000 1.019 154 T CA -1.745 60.354 62.100 -0.003 0.000 1.010 154 T CB 3.122 71.990 68.868 0.000 0.000 1.022 154 T HN 0.025 nan 8.240 nan 0.000 0.466 155 P HA 0.306 nan 4.420 nan 0.000 0.271 155 P C -0.473 176.861 177.300 0.057 0.000 1.218 155 P CA -0.590 62.544 63.100 0.057 0.000 0.780 155 P CB 0.612 32.351 31.700 0.065 0.000 0.901 156 V N 1.172 121.141 119.914 0.092 0.000 2.483 156 V HA 0.538 4.659 4.120 0.002 0.000 0.295 156 V C 0.637 176.781 176.094 0.084 0.000 1.035 156 V CA 0.125 62.471 62.300 0.075 0.000 0.896 156 V CB 1.463 33.334 31.823 0.080 0.000 0.986 156 V HN 0.712 nan 8.190 nan 0.000 0.447 157 T N 1.476 116.063 114.554 0.054 0.000 3.010 157 T HA 0.377 4.729 4.350 0.002 0.000 0.257 157 T C 0.516 175.240 174.700 0.039 0.000 1.020 157 T CA -0.029 62.103 62.100 0.054 0.000 0.938 157 T CB 0.188 69.083 68.868 0.044 0.000 1.049 157 T HN 0.669 nan 8.240 nan 0.000 0.522 158 Q N -0.149 119.663 119.800 0.022 0.000 2.423 158 Q HA 0.553 4.894 4.340 0.002 0.000 0.278 158 Q C 0.577 176.562 176.000 -0.024 0.000 1.097 158 Q CA 0.099 55.906 55.803 0.006 0.000 0.809 158 Q CB 1.936 30.678 28.738 0.006 0.000 1.391 158 Q HN 0.421 nan 8.270 nan 0.000 0.428 159 G N 1.704 110.483 108.800 -0.035 0.000 2.176 159 G HA2 -0.231 3.730 3.960 0.002 0.000 0.253 159 G HA3 -0.231 3.730 3.960 0.002 0.000 0.253 159 G C -0.492 174.331 174.900 -0.129 0.000 0.979 159 G CA 0.509 45.564 45.100 -0.075 0.000 0.641 159 G HN 0.624 nan 8.290 nan 0.000 0.530 160 D N -0.242 120.100 120.400 -0.098 0.000 2.181 160 D HA 0.680 5.321 4.640 0.002 0.000 0.248 160 D C -0.076 176.241 176.300 0.027 0.000 1.020 160 D CA -0.792 53.141 54.000 -0.111 0.000 0.891 160 D CB 1.823 42.593 40.800 -0.049 0.000 1.187 160 D HN 0.352 nan 8.370 nan 0.000 0.443 161 E N -0.027 120.232 120.200 0.098 0.000 2.311 161 E HA 0.421 4.772 4.350 0.002 0.000 0.281 161 E C -1.574 175.147 176.600 0.202 0.000 0.905 161 E CA -0.678 55.814 56.400 0.152 0.000 0.778 161 E CB 1.463 31.254 29.700 0.152 0.000 1.240 161 E HN 0.444 nan 8.360 nan 0.000 0.410 162 T N 2.532 117.187 114.554 0.168 0.000 2.841 162 T HA 0.392 4.744 4.350 0.002 0.000 0.283 162 T C -0.232 174.545 174.700 0.130 0.000 1.000 162 T CA -0.771 61.415 62.100 0.144 0.000 0.977 162 T CB 1.450 70.400 68.868 0.138 0.000 0.979 162 T HN 0.558 nan 8.240 nan 0.000 0.446 163 T N 0.940 115.564 114.554 0.117 0.000 2.899 163 T HA 0.413 4.764 4.350 0.002 0.000 0.295 163 T C 0.129 174.910 174.700 0.134 0.000 1.033 163 T CA -0.826 61.351 62.100 0.128 0.000 1.084 163 T CB 0.784 69.726 68.868 0.124 0.000 0.979 163 T HN 0.425 nan 8.240 nan 0.000 0.532 164 Q N 1.908 121.790 119.800 0.137 0.000 2.314 164 Q HA 0.351 4.692 4.340 0.002 0.000 0.258 164 Q C -2.465 173.643 176.000 0.180 0.000 0.954 164 Q CA -1.664 54.227 55.803 0.146 0.000 0.890 164 Q CB 0.219 29.038 28.738 0.135 0.000 1.210 164 Q HN 0.475 nan 8.270 nan 0.000 0.410 165 P HA 0.035 nan 4.420 nan 0.000 0.265 165 P C -1.444 176.025 177.300 0.283 0.000 1.193 165 P CA 0.166 63.464 63.100 0.331 0.000 0.765 165 P CB 0.720 32.680 31.700 0.435 0.000 0.823 166 S N 1.597 117.407 115.700 0.184 0.000 2.542 166 S HA 0.638 5.109 4.470 0.002 0.000 0.293 166 S C -0.345 174.132 174.600 -0.205 0.000 1.089 166 S CA -0.986 57.233 58.200 0.032 0.000 0.961 166 S CB 1.913 65.123 63.200 0.016 0.000 1.062 166 S HN 0.398 nan 8.310 nan 0.000 0.483 167 K N 0.770 120.906 120.400 -0.440 0.000 2.362 167 K HA 0.365 4.686 4.320 0.002 0.000 0.245 167 K C 0.431 176.814 176.600 -0.362 0.000 1.040 167 K CA -0.366 55.502 56.287 -0.699 0.000 0.961 167 K CB -0.127 31.752 32.500 -1.035 0.000 1.252 167 K HN 0.671 nan 8.250 nan 0.000 0.503 168 N N 0.683 119.320 118.700 -0.105 0.000 2.244 168 N HA -0.372 4.370 4.740 0.002 0.000 0.237 168 N C -0.529 174.895 175.510 -0.143 0.000 1.246 168 N CA 1.724 54.711 53.050 -0.106 0.000 0.797 168 N CB -1.378 37.057 38.487 -0.086 0.000 1.197 168 N HN 0.949 nan 8.380 nan 0.000 0.608 169 N N -2.683 115.915 118.700 -0.171 0.000 2.936 169 N HA -0.186 4.555 4.740 0.002 0.000 0.236 169 N C -0.499 174.892 175.510 -0.198 0.000 0.930 169 N CA 1.727 54.654 53.050 -0.204 0.000 0.966 169 N CB -0.780 37.605 38.487 -0.170 0.000 1.090 169 N HN 0.686 nan 8.380 nan 0.000 0.592 170 K N -0.433 119.874 120.400 -0.157 0.000 2.440 170 K HA 0.345 4.666 4.320 0.002 0.000 0.252 170 K C -0.170 176.322 176.600 -0.180 0.000 1.044 170 K CA -0.012 56.282 56.287 0.011 0.000 0.962 170 K CB 0.287 32.777 32.500 -0.016 0.000 1.269 170 K HN -0.037 nan 8.250 nan 0.000 0.505 171 Y N 0.001 120.004 120.300 -0.494 0.000 2.549 171 Y HA 0.418 4.969 4.550 0.002 0.000 0.339 171 Y C 0.143 175.452 175.900 -0.985 0.000 1.053 171 Y CA -1.094 56.534 58.100 -0.786 0.000 1.105 171 Y CB 1.568 39.438 38.460 -0.983 0.000 1.258 171 Y HN 0.455 nan 8.280 nan 0.000 0.478 172 M N 1.225 120.611 119.600 -0.358 0.000 2.572 172 M HA 1.036 5.517 4.480 0.002 0.000 0.299 172 M C -1.547 174.873 176.300 0.201 0.000 1.205 172 M CA -0.737 54.547 55.300 -0.027 0.000 0.876 172 M CB 2.966 35.557 32.600 -0.015 0.000 1.728 172 M HN 0.668 nan 8.290 nan 0.000 0.458 173 A N 0.983 123.985 122.820 0.303 0.000 2.564 173 A HA 0.926 5.247 4.320 0.002 0.000 0.291 173 A C -1.328 176.335 177.584 0.132 0.000 1.102 173 A CA -0.172 52.012 52.037 0.246 0.000 0.660 173 A CB 1.433 20.638 19.000 0.342 0.000 1.283 173 A HN 1.394 nan 8.150 nan 0.000 0.430 174 S N -0.559 115.176 115.700 0.059 0.000 2.537 174 S HA 0.839 5.310 4.470 0.002 0.000 0.270 174 S C -0.751 173.777 174.600 -0.119 0.000 1.142 174 S CA -0.124 58.040 58.200 -0.060 0.000 0.870 174 S CB 1.503 64.623 63.200 -0.133 0.000 1.112 174 S HN 1.887 nan 8.310 nan 0.000 0.466 175 S N 0.535 116.144 115.700 -0.151 0.000 2.548 175 S HA 0.807 5.278 4.470 0.002 0.000 0.286 175 S C -2.115 172.454 174.600 -0.052 0.000 1.098 175 S CA -0.505 57.705 58.200 0.017 0.000 0.930 175 S CB 0.812 64.213 63.200 0.334 0.000 1.070 175 S HN 0.623 nan 8.310 nan 0.000 0.480 176 Y N 2.109 122.539 120.300 0.216 0.000 2.425 176 Y HA 0.653 5.204 4.550 0.002 0.000 0.344 176 Y C -0.593 175.078 175.900 -0.382 0.000 0.969 176 Y CA -0.979 57.114 58.100 -0.011 0.000 1.052 176 Y CB 1.701 40.144 38.460 -0.028 0.000 1.215 176 Y HN 0.493 nan 8.280 nan 0.000 0.451 177 L N 3.395 124.299 121.223 -0.532 0.000 2.316 177 L HA 0.582 4.923 4.340 0.002 0.000 0.280 177 L C -0.495 176.146 176.870 -0.381 0.000 1.006 177 L CA -0.355 54.010 54.840 -0.793 0.000 0.836 177 L CB 1.107 42.278 42.059 -1.481 0.000 1.221 177 L HN 0.616 nan 8.230 nan 0.000 0.418 178 T N 6.712 121.115 114.554 -0.252 0.000 2.733 178 T HA 0.654 5.005 4.350 0.002 0.000 0.294 178 T C -0.090 174.534 174.700 -0.127 0.000 0.956 178 T CA -0.109 61.891 62.100 -0.166 0.000 0.987 178 T CB 0.300 69.094 68.868 -0.123 0.000 0.920 178 T HN 0.438 nan 8.240 nan 0.000 0.470 179 L N 2.254 123.414 121.223 -0.105 0.000 2.327 179 L HA 0.648 4.989 4.340 0.002 0.000 0.258 179 L C 0.825 177.690 176.870 -0.008 0.000 1.024 179 L CA -1.303 53.519 54.840 -0.031 0.000 0.825 179 L CB 2.196 44.264 42.059 0.015 0.000 1.386 179 L HN 0.584 nan 8.230 nan 0.000 0.417 180 T N -2.260 112.319 114.554 0.041 0.000 2.874 180 T HA 0.437 4.788 4.350 0.002 0.000 0.281 180 T C 1.049 175.806 174.700 0.095 0.000 0.994 180 T CA -0.055 62.072 62.100 0.044 0.000 1.015 180 T CB 1.597 70.496 68.868 0.053 0.000 1.028 180 T HN 0.658 nan 8.240 nan 0.000 0.523 181 A N 0.435 123.305 122.820 0.083 0.000 2.019 181 A HA -0.066 4.255 4.320 0.002 0.000 0.219 181 A C 2.307 180.011 177.584 0.200 0.000 1.164 181 A CA 1.094 53.218 52.037 0.146 0.000 0.644 181 A CB -0.790 18.268 19.000 0.097 0.000 0.805 181 A HN 0.866 nan 8.150 nan 0.000 0.449 182 E N 0.040 120.324 120.200 0.139 0.000 2.031 182 E HA -0.137 4.215 4.350 0.002 0.000 0.193 182 E C 2.436 179.135 176.600 0.166 0.000 0.994 182 E CA 1.350 57.823 56.400 0.123 0.000 0.800 182 E CB -0.734 29.016 29.700 0.084 0.000 0.752 182 E HN 0.543 nan 8.360 nan 0.000 0.447 183 A N 1.714 124.660 122.820 0.210 0.000 1.940 183 A HA -0.187 4.135 4.320 0.002 0.000 0.219 183 A C 2.064 179.923 177.584 0.458 0.000 1.176 183 A CA 1.440 53.676 52.037 0.330 0.000 0.631 183 A CB -1.203 17.956 19.000 0.265 0.000 0.814 183 A HN 0.581 nan 8.150 nan 0.000 0.446 184 W N 0.939 122.345 121.300 0.177 0.000 2.363 184 W HA -0.153 4.508 4.660 0.002 0.000 0.296 184 W C 1.474 178.113 176.519 0.199 0.000 1.212 184 W CA 1.771 59.211 57.345 0.159 0.000 1.260 184 W CB -0.112 29.350 29.460 0.003 0.000 1.131 184 W HN 0.549 nan 8.180 nan 0.000 0.530 185 E N 0.057 120.286 120.200 0.048 0.000 2.158 185 E HA -0.118 4.233 4.350 0.002 0.000 0.191 185 E C 2.278 178.809 176.600 -0.115 0.000 0.982 185 E CA 1.338 57.679 56.400 -0.098 0.000 0.823 185 E CB -0.226 29.491 29.700 0.029 0.000 0.766 185 E HN 0.040 nan 8.360 nan 0.000 0.468 186 S N -0.208 115.453 115.700 -0.066 0.000 2.461 186 S HA -0.020 4.452 4.470 0.002 0.000 0.228 186 S C 0.171 174.517 174.600 -0.423 0.000 1.005 186 S CA 0.607 58.669 58.200 -0.231 0.000 0.942 186 S CB -0.047 62.994 63.200 -0.266 0.000 0.776 186 S HN 0.272 nan 8.310 nan 0.000 0.514 187 H N -0.543 118.485 119.070 -0.069 0.000 2.651 187 H HA 0.492 5.049 4.556 0.002 0.000 0.353 187 H C 0.980 176.189 175.328 -0.197 0.000 1.178 187 H CA -0.115 55.856 56.048 -0.129 0.000 1.224 187 H CB 1.333 31.005 29.762 -0.151 0.000 1.702 187 H HN 0.092 nan 8.280 nan 0.000 0.550 188 S N -0.634 115.000 115.700 -0.110 0.000 2.589 188 S HA 0.192 4.663 4.470 0.002 0.000 0.235 188 S C 0.470 175.006 174.600 -0.107 0.000 1.051 188 S CA -0.059 58.058 58.200 -0.137 0.000 0.978 188 S CB 0.564 63.699 63.200 -0.108 0.000 0.929 188 S HN 0.365 nan 8.310 nan 0.000 0.523 189 S N 0.251 115.836 115.700 -0.192 0.000 2.532 189 S HA 0.747 5.218 4.470 0.002 0.000 0.299 189 S C -2.019 172.404 174.600 -0.296 0.000 1.105 189 S CA -0.508 57.618 58.200 -0.123 0.000 1.018 189 S CB 0.835 63.984 63.200 -0.084 0.000 1.021 189 S HN 0.385 nan 8.310 nan 0.000 0.483 190 Y N 1.732 122.097 120.300 0.109 0.000 2.391 190 Y HA 0.567 5.118 4.550 0.002 0.000 0.341 190 Y C 0.270 176.245 175.900 0.125 0.000 0.965 190 Y CA -0.595 57.611 58.100 0.177 0.000 1.067 190 Y CB 2.439 41.097 38.460 0.329 0.000 1.199 190 Y HN 0.539 nan 8.280 nan 0.000 0.450 191 S N 1.654 117.467 115.700 0.189 0.000 2.526 191 S HA 0.457 4.928 4.470 0.002 0.000 0.293 191 S C -1.446 172.987 174.600 -0.277 0.000 1.092 191 S CA -0.668 57.500 58.200 -0.053 0.000 0.980 191 S CB 1.628 64.706 63.200 -0.203 0.000 1.048 191 S HN 0.751 nan 8.310 nan 0.000 0.483 192 c N 4.104 122.422 118.600 -0.470 0.000 2.281 192 c HA 0.530 5.102 4.570 0.002 0.000 0.323 192 c C -0.322 173.510 174.090 -0.430 0.000 1.270 192 c CA -0.464 55.329 56.329 -0.894 0.000 1.559 192 c CB -1.223 40.724 42.510 -0.939 0.000 2.239 192 c HN 0.986 nan 8.230 nan 0.000 0.488 193 H N 3.690 122.493 119.070 -0.444 0.000 2.519 193 H HA 0.541 5.098 4.556 0.002 0.000 0.316 193 H C -0.593 174.585 175.328 -0.250 0.000 1.065 193 H CA -0.591 55.302 56.048 -0.258 0.000 1.264 193 H CB 1.400 31.058 29.762 -0.174 0.000 1.413 193 H HN 0.500 nan 8.280 nan 0.000 0.465 194 V N 4.273 124.126 119.914 -0.101 0.000 2.443 194 V HA 0.162 4.283 4.120 0.002 0.000 0.293 194 V C 0.013 176.025 176.094 -0.137 0.000 1.021 194 V CA -0.681 61.529 62.300 -0.150 0.000 0.848 194 V CB 1.683 33.390 31.823 -0.193 0.000 0.998 194 V HN 0.804 nan 8.190 nan 0.000 0.424 195 T N 4.745 119.223 114.554 -0.127 0.000 2.767 195 T HA 0.455 4.806 4.350 0.002 0.000 0.284 195 T C -0.657 174.008 174.700 -0.059 0.000 0.973 195 T CA -0.197 61.844 62.100 -0.099 0.000 0.996 195 T CB 0.314 69.119 68.868 -0.105 0.000 0.927 195 T HN 0.750 nan 8.240 nan 0.000 0.456 196 H N 2.947 121.922 119.070 -0.158 0.000 2.782 196 H HA 0.165 4.723 4.556 0.002 0.000 0.347 196 H C -0.420 174.848 175.328 -0.101 0.000 1.038 196 H CA -0.461 55.495 56.048 -0.152 0.000 1.255 196 H CB 0.927 30.591 29.762 -0.163 0.000 1.623 196 H HN 0.665 nan 8.280 nan 0.000 0.525 197 E N 3.483 123.411 120.200 -0.454 0.000 2.360 197 E HA -0.222 4.129 4.350 0.002 0.000 0.238 197 E C 0.973 177.466 176.600 -0.178 0.000 1.186 197 E CA 1.128 57.313 56.400 -0.358 0.000 0.719 197 E CB -1.677 27.761 29.700 -0.436 0.000 1.236 197 E HN 1.141 nan 8.360 nan 0.000 0.386 198 G N -0.375 108.345 108.800 -0.134 0.000 2.212 198 G HA2 -0.343 3.618 3.960 0.002 0.000 0.266 198 G HA3 -0.343 3.618 3.960 0.002 0.000 0.266 198 G C 0.137 174.989 174.900 -0.079 0.000 0.978 198 G CA 0.848 45.892 45.100 -0.094 0.000 0.632 198 G HN 0.288 nan 8.290 nan 0.000 0.537 199 Q N 0.645 120.404 119.800 -0.069 0.000 2.307 199 Q HA 0.576 4.917 4.340 0.002 0.000 0.262 199 Q C -0.277 175.685 176.000 -0.064 0.000 0.961 199 Q CA -0.203 55.568 55.803 -0.055 0.000 0.882 199 Q CB 1.858 30.580 28.738 -0.028 0.000 1.264 199 Q HN 0.308 nan 8.270 nan 0.000 0.446 200 S N 2.135 117.775 115.700 -0.100 0.000 2.474 200 S HA 0.355 4.826 4.470 0.002 0.000 0.276 200 S C -0.267 174.269 174.600 -0.107 0.000 1.227 200 S CA -0.480 57.635 58.200 -0.142 0.000 1.050 200 S CB 0.357 63.403 63.200 -0.256 0.000 0.939 200 S HN 0.395 nan 8.310 nan 0.000 0.490 201 V N 5.685 125.545 119.914 -0.090 0.000 2.427 201 V HA 0.515 4.636 4.120 0.002 0.000 0.286 201 V C 0.166 176.230 176.094 -0.050 0.000 1.034 201 V CA -0.553 61.709 62.300 -0.063 0.000 0.893 201 V CB 1.409 33.193 31.823 -0.065 0.000 0.982 201 V HN 0.935 nan 8.190 nan 0.000 0.452 202 E N 4.224 124.413 120.200 -0.017 0.000 2.288 202 E HA 0.591 4.942 4.350 0.002 0.000 0.268 202 E C -1.321 175.263 176.600 -0.027 0.000 0.885 202 E CA -0.918 55.496 56.400 0.024 0.000 0.767 202 E CB 1.740 31.520 29.700 0.132 0.000 1.220 202 E HN 0.386 nan 8.360 nan 0.000 0.427 203 K N 1.344 121.705 120.400 -0.064 0.000 2.422 203 K HA 0.538 4.859 4.320 0.002 0.000 0.251 203 K C -1.361 175.209 176.600 -0.051 0.000 0.933 203 K CA -0.733 55.512 56.287 -0.070 0.000 0.798 203 K CB 2.171 34.604 32.500 -0.111 0.000 1.238 203 K HN 0.546 nan 8.250 nan 0.000 0.428 204 S N 1.186 116.881 115.700 -0.009 0.000 2.667 204 S HA 0.801 5.272 4.470 0.002 0.000 0.292 204 S C -1.205 173.443 174.600 0.079 0.000 1.126 204 S CA -0.789 57.434 58.200 0.039 0.000 0.881 204 S CB 1.533 64.749 63.200 0.028 0.000 1.132 204 S HN 0.449 nan 8.310 nan 0.000 0.492 205 L N -1.748 119.561 121.223 0.143 0.000 2.838 205 L HA 0.906 5.247 4.340 0.002 0.000 0.266 205 L C -0.659 176.329 176.870 0.196 0.000 1.040 205 L CA -0.594 54.351 54.840 0.174 0.000 0.906 205 L CB 0.938 43.133 42.059 0.227 0.000 1.501 205 L HN 0.545 nan 8.230 nan 0.000 0.407 206 S N 0.000 115.803 115.700 0.171 0.000 2.498 206 S HA 0.000 4.471 4.470 0.002 0.000 0.327 206 S CA 0.000 58.264 58.200 0.107 0.000 1.107 206 S CB 0.000 63.231 63.200 0.051 0.000 0.593 206 S HN 0.000 nan 8.310 nan 0.000 0.517