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 1rz4_1_A DATA FIRST_RESID 2 DATA SEQUENCE AMFEQXRANV GKLLKGIDRY NPENLATLER YVETQAKENA YDLEANLAVL DATA SEQUENCE KLYQFNPAFF QTTVTAQILL KALTNLPHTD FTLCKCXIDQ AHQEERPIRQ DATA SEQUENCE ILYLGDLLET CHFQAFWQAL DENXDLLEGI TGFEDSVRKF ICHVVGITYQ DATA SEQUENCE HIDRWLLAEX LGDLSDSQLK VWXSKYGWSA DEXXQIFICS QEESIKPKNI DATA SEQUENCE VEKIDFDSVS SIXAS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.640 177.584 0.094 0.000 1.274 2 A CA 0.000 52.084 52.037 0.078 0.000 0.836 2 A CB 0.000 19.047 19.000 0.079 0.000 0.831 3 M N -1.022 118.638 119.600 0.101 0.000 2.108 3 M HA -0.070 4.411 4.480 0.002 0.000 0.261 3 M C 1.812 178.203 176.300 0.152 0.000 1.066 3 M CA 2.873 58.237 55.300 0.107 0.000 1.107 3 M CB -0.343 32.319 32.600 0.103 0.000 1.356 3 M HN 0.792 nan 8.290 nan 0.000 0.406 4 F N 1.566 121.548 119.950 0.053 0.000 2.065 4 F HA -0.286 4.243 4.527 0.002 0.000 0.298 4 F C 2.198 178.071 175.800 0.122 0.000 1.112 4 F CA 2.052 60.095 58.000 0.072 0.000 1.212 4 F CB -0.491 38.505 39.000 -0.007 0.000 0.975 4 F HN 0.189 nan 8.300 nan 0.000 0.476 5 E N 0.622 120.841 120.200 0.031 0.000 2.153 5 E HA -0.161 4.190 4.350 0.002 0.000 0.194 5 E C 1.130 177.672 176.600 -0.096 0.000 0.988 5 E CA 0.724 57.079 56.400 -0.076 0.000 0.811 5 E CB -0.463 29.271 29.700 0.057 0.000 0.746 5 E HN 0.627 nan 8.360 nan 0.000 0.466 9 A N 1.405 124.109 122.820 -0.194 0.000 1.858 9 A HA -0.212 4.109 4.320 0.002 0.000 0.216 9 A C 1.673 179.156 177.584 -0.169 0.000 1.190 9 A CA 2.081 54.028 52.037 -0.150 0.000 0.617 9 A CB -0.934 18.000 19.000 -0.109 0.000 0.827 9 A HN 0.472 nan 8.150 nan 0.000 0.443 10 N N -0.232 118.358 118.700 -0.183 0.000 2.084 10 N HA -0.138 4.603 4.740 0.002 0.000 0.190 10 N C 1.461 176.826 175.510 -0.241 0.000 1.030 10 N CA 1.868 54.808 53.050 -0.183 0.000 0.849 10 N CB -0.337 38.050 38.487 -0.167 0.000 1.012 10 N HN 0.142 nan 8.380 nan 0.000 0.423 11 V N 0.008 119.705 119.914 -0.362 0.000 2.343 11 V HA -0.139 3.982 4.120 0.002 0.000 0.247 11 V C 2.320 178.228 176.094 -0.311 0.000 1.051 11 V CA 1.994 64.024 62.300 -0.452 0.000 1.036 11 V CB -1.301 29.976 31.823 -0.911 0.000 0.654 11 V HN 0.544 nan 8.190 nan 0.000 0.451 12 G N -0.228 108.419 108.800 -0.254 0.000 2.418 12 G HA2 -0.334 3.627 3.960 0.002 0.000 0.217 12 G HA3 -0.334 3.627 3.960 0.002 0.000 0.217 12 G C 1.594 176.406 174.900 -0.146 0.000 1.158 12 G CA 1.218 46.216 45.100 -0.170 0.000 0.771 12 G HN 0.479 nan 8.290 nan 0.000 0.545 13 K N 0.063 120.376 120.400 -0.145 0.000 2.057 13 K HA 0.045 4.366 4.320 0.002 0.000 0.206 13 K C 2.295 178.816 176.600 -0.130 0.000 1.050 13 K CA 0.817 57.033 56.287 -0.119 0.000 0.935 13 K CB -0.626 31.809 32.500 -0.108 0.000 0.715 13 K HN 0.226 nan 8.250 nan 0.000 0.439 14 L N 0.699 121.826 121.223 -0.160 0.000 2.012 14 L HA -0.070 4.271 4.340 0.002 0.000 0.210 14 L C 1.848 178.604 176.870 -0.189 0.000 1.073 14 L CA 1.693 56.431 54.840 -0.171 0.000 0.748 14 L CB -0.387 41.553 42.059 -0.198 0.000 0.891 14 L HN 0.256 nan 8.230 nan 0.000 0.431 15 L N -0.985 120.122 121.223 -0.193 0.000 2.275 15 L HA -0.171 4.170 4.340 0.002 0.000 0.215 15 L C 2.350 179.124 176.870 -0.160 0.000 1.119 15 L CA 0.920 55.643 54.840 -0.195 0.000 0.790 15 L CB -0.550 41.407 42.059 -0.170 0.000 0.919 15 L HN 0.261 nan 8.230 nan 0.000 0.443 16 K N -0.027 120.297 120.400 -0.128 0.000 2.296 16 K HA 0.047 4.368 4.320 0.002 0.000 0.200 16 K C 1.086 177.637 176.600 -0.082 0.000 1.048 16 K CA 0.561 56.792 56.287 -0.092 0.000 0.966 16 K CB 0.150 32.604 32.500 -0.076 0.000 0.754 16 K HN 0.343 nan 8.250 nan 0.000 0.466 17 G N 0.400 109.138 108.800 -0.103 0.000 3.175 17 G HA2 0.299 4.260 3.960 0.002 0.000 0.255 17 G HA3 0.299 4.260 3.960 0.002 0.000 0.255 17 G C 0.588 175.428 174.900 -0.100 0.000 1.352 17 G CA -0.701 44.355 45.100 -0.074 0.000 1.037 17 G HN 0.139 nan 8.290 nan 0.000 0.556 18 I N -2.262 118.298 120.570 -0.017 0.000 3.428 18 I HA 0.153 4.324 4.170 0.002 0.000 0.286 18 I C 0.678 176.801 176.117 0.011 0.000 1.287 18 I CA 0.475 61.820 61.300 0.075 0.000 1.396 18 I CB 0.032 38.141 38.000 0.181 0.000 1.062 18 I HN 0.054 nan 8.210 nan 0.000 0.471 19 D N 2.650 123.009 120.400 -0.068 0.000 2.310 19 D HA -0.139 4.502 4.640 0.002 0.000 0.212 19 D C 2.218 178.427 176.300 -0.150 0.000 0.965 19 D CA 0.869 54.825 54.000 -0.073 0.000 0.879 19 D CB -0.196 40.557 40.800 -0.079 0.000 0.921 19 D HN 0.627 nan 8.370 nan 0.000 0.510 20 R N -0.108 120.214 120.500 -0.295 0.000 2.293 20 R HA -0.113 4.228 4.340 0.002 0.000 0.219 20 R C 1.017 177.066 176.300 -0.418 0.000 1.091 20 R CA 0.910 56.766 56.100 -0.407 0.000 1.004 20 R CB -0.655 29.321 30.300 -0.539 0.000 0.865 20 R HN 0.288 nan 8.270 nan 0.000 0.469 21 Y N 0.045 120.311 120.300 -0.057 0.000 2.457 21 Y HA 0.202 4.754 4.550 0.002 0.000 0.263 21 Y C 0.468 176.352 175.900 -0.027 0.000 1.164 21 Y CA -0.824 57.264 58.100 -0.020 0.000 1.274 21 Y CB 0.340 38.824 38.460 0.040 0.000 1.097 21 Y HN 0.055 nan 8.280 nan 0.000 0.523 22 N N 2.556 121.279 118.700 0.038 0.000 2.439 22 N HA 0.093 4.834 4.740 0.002 0.000 0.249 22 N C -1.913 173.530 175.510 -0.112 0.000 1.003 22 N CA -2.341 50.703 53.050 -0.010 0.000 0.942 22 N CB 1.312 39.790 38.487 -0.016 0.000 1.115 22 N HN -0.013 nan 8.380 nan 0.000 0.505 23 P HA -0.117 nan 4.420 nan 0.000 0.226 23 P C 0.360 177.393 177.300 -0.446 0.000 1.146 23 P CA 1.019 63.842 63.100 -0.461 0.000 0.773 23 P CB 0.487 31.738 31.700 -0.749 0.000 0.772 24 E N -0.150 119.928 120.200 -0.204 0.000 2.265 24 E HA -0.100 4.251 4.350 0.002 0.000 0.196 24 E C 1.364 177.908 176.600 -0.093 0.000 0.996 24 E CA 0.489 56.834 56.400 -0.092 0.000 0.832 24 E CB -0.345 29.340 29.700 -0.024 0.000 0.756 24 E HN 0.353 nan 8.360 nan 0.000 0.491 25 N N 0.402 119.023 118.700 -0.131 0.000 2.398 25 N HA 0.022 4.763 4.740 0.002 0.000 0.188 25 N C 1.548 176.983 175.510 -0.126 0.000 1.122 25 N CA 0.184 53.163 53.050 -0.118 0.000 0.866 25 N CB 0.305 38.712 38.487 -0.133 0.000 0.970 25 N HN 0.212 nan 8.380 nan 0.000 0.462 26 L N 0.805 121.935 121.223 -0.154 0.000 2.046 26 L HA -0.150 4.191 4.340 0.002 0.000 0.208 26 L C 2.471 179.329 176.870 -0.020 0.000 1.077 26 L CA 1.092 55.865 54.840 -0.112 0.000 0.747 26 L CB -0.468 41.517 42.059 -0.124 0.000 0.896 26 L HN 0.111 nan 8.230 nan 0.000 0.432 27 A N -0.454 122.373 122.820 0.011 0.000 1.917 27 A HA -0.262 4.059 4.320 0.002 0.000 0.219 27 A C 2.334 179.930 177.584 0.021 0.000 1.182 27 A CA 2.633 54.694 52.037 0.040 0.000 0.633 27 A CB -0.980 18.047 19.000 0.046 0.000 0.819 27 A HN 0.428 nan 8.150 nan 0.000 0.448 28 T N 0.103 114.650 114.554 -0.013 0.000 2.812 28 T HA -0.009 4.342 4.350 0.002 0.000 0.264 28 T C 1.801 176.493 174.700 -0.013 0.000 1.042 28 T CA 1.355 63.440 62.100 -0.025 0.000 1.140 28 T CB -0.323 68.503 68.868 -0.070 0.000 0.870 28 T HN 0.365 nan 8.240 nan 0.000 0.445 29 L N 0.715 121.915 121.223 -0.039 0.000 2.141 29 L HA -0.059 4.282 4.340 0.002 0.000 0.209 29 L C 2.661 179.578 176.870 0.079 0.000 1.094 29 L CA 1.284 56.119 54.840 -0.009 0.000 0.763 29 L CB -0.505 41.499 42.059 -0.091 0.000 0.908 29 L HN 0.335 nan 8.230 nan 0.000 0.437 30 E N -0.211 120.022 120.200 0.055 0.000 2.107 30 E HA -0.158 4.193 4.350 0.002 0.000 0.191 30 E C 2.289 178.946 176.600 0.095 0.000 0.982 30 E CA 0.630 57.078 56.400 0.079 0.000 0.809 30 E CB -0.010 29.744 29.700 0.090 0.000 0.756 30 E HN 0.411 nan 8.360 nan 0.000 0.459 31 R N -0.085 120.473 120.500 0.098 0.000 2.115 31 R HA -0.129 4.212 4.340 0.002 0.000 0.230 31 R C 2.163 178.560 176.300 0.161 0.000 1.111 31 R CA 0.920 57.083 56.100 0.103 0.000 0.976 31 R CB -0.246 30.105 30.300 0.084 0.000 0.870 31 R HN 0.239 nan 8.270 nan 0.000 0.445 32 Y N 1.147 121.464 120.300 0.028 0.000 2.242 32 Y HA -0.177 4.373 4.550 0.001 0.000 0.291 32 Y C 2.072 178.029 175.900 0.094 0.000 1.137 32 Y CA 0.952 59.086 58.100 0.057 0.000 1.181 32 Y CB -0.195 38.270 38.460 0.009 0.000 0.989 32 Y HN -0.260 nan 8.280 nan 0.000 0.527 33 V N 0.421 120.398 119.914 0.104 0.000 2.358 33 V HA -0.239 3.882 4.120 0.002 0.000 0.246 33 V C 2.297 178.395 176.094 0.005 0.000 1.047 33 V CA 2.097 64.403 62.300 0.010 0.000 1.035 33 V CB -0.524 31.325 31.823 0.043 0.000 0.658 33 V HN 0.323 nan 8.190 nan 0.000 0.452 34 E N -0.269 119.954 120.200 0.039 0.000 2.118 34 E HA -0.215 4.136 4.350 0.002 0.000 0.195 34 E C 2.323 178.937 176.600 0.024 0.000 0.992 34 E CA 1.817 58.237 56.400 0.033 0.000 0.804 34 E CB -0.688 29.039 29.700 0.046 0.000 0.741 34 E HN 0.553 nan 8.360 nan 0.000 0.458 35 T N 0.552 115.128 114.554 0.037 0.000 2.904 35 T HA -0.115 4.236 4.350 0.002 0.000 0.267 35 T C 1.820 176.500 174.700 -0.033 0.000 1.059 35 T CA 1.068 63.196 62.100 0.047 0.000 1.137 35 T CB 0.078 69.031 68.868 0.141 0.000 0.879 35 T HN 0.149 nan 8.240 nan 0.000 0.467 36 Q N 0.170 119.905 119.800 -0.109 0.000 2.084 36 Q HA -0.013 4.328 4.340 0.002 0.000 0.202 36 Q C 2.640 178.571 176.000 -0.114 0.000 0.978 36 Q CA 1.518 57.189 55.803 -0.220 0.000 0.844 36 Q CB -0.262 28.363 28.738 -0.189 0.000 0.898 36 Q HN 0.595 nan 8.270 nan 0.000 0.426 37 A N 1.233 124.028 122.820 -0.041 0.000 1.858 37 A HA -0.230 4.091 4.320 0.002 0.000 0.216 37 A C 2.037 179.617 177.584 -0.007 0.000 1.190 37 A CA 1.811 53.845 52.037 -0.005 0.000 0.617 37 A CB -0.405 18.602 19.000 0.011 0.000 0.827 37 A HN 0.110 nan 8.150 nan 0.000 0.443 38 K N 0.345 120.740 120.400 -0.007 0.000 2.057 38 K HA -0.107 4.214 4.320 0.002 0.000 0.207 38 K C 1.614 178.207 176.600 -0.011 0.000 1.049 38 K CA 2.008 58.297 56.287 0.002 0.000 0.931 38 K CB -0.277 32.231 32.500 0.014 0.000 0.714 38 K HN 0.620 nan 8.250 nan 0.000 0.440 39 E N -0.091 120.086 120.200 -0.038 0.000 2.489 39 E HA -0.010 4.341 4.350 0.002 0.000 0.193 39 E C -0.239 176.301 176.600 -0.099 0.000 1.057 39 E CA 0.053 56.418 56.400 -0.057 0.000 0.866 39 E CB -0.003 29.662 29.700 -0.059 0.000 0.916 39 E HN 0.301 nan 8.360 nan 0.000 0.500 40 N N 0.488 119.129 118.700 -0.100 0.000 2.738 40 N HA -0.193 4.548 4.740 0.002 0.000 0.249 40 N C -1.220 174.176 175.510 -0.190 0.000 1.047 40 N CA 0.753 53.743 53.050 -0.100 0.000 0.707 40 N CB -1.148 37.308 38.487 -0.052 0.000 0.937 40 N HN 0.282 nan 8.380 nan 0.000 0.545 41 A N 0.190 122.804 122.820 -0.344 0.000 2.282 41 A HA 0.784 5.105 4.320 0.002 0.000 0.324 41 A C -0.819 176.529 177.584 -0.394 0.000 1.119 41 A CA -0.399 51.245 52.037 -0.655 0.000 0.880 41 A CB 1.095 19.100 19.000 -1.658 0.000 1.294 41 A HN 0.495 nan 8.150 nan 0.000 0.493 42 Y N -0.403 119.569 120.300 -0.546 0.000 2.552 42 Y HA 0.528 5.079 4.550 0.002 0.000 0.337 42 Y C -1.887 173.993 175.900 -0.032 0.000 1.094 42 Y CA -1.189 56.773 58.100 -0.229 0.000 1.028 42 Y CB 2.207 40.592 38.460 -0.126 0.000 1.321 42 Y HN 0.654 nan 8.280 nan 0.000 0.456 43 D N 5.242 125.329 120.400 -0.522 0.000 2.411 43 D HA 0.083 4.724 4.640 0.002 0.000 0.239 43 D C 0.024 176.013 176.300 -0.519 0.000 1.307 43 D CA -0.260 53.565 54.000 -0.292 0.000 0.930 43 D CB 1.156 42.037 40.800 0.135 0.000 1.395 43 D HN 0.595 nan 8.370 nan 0.000 0.536 44 L N 3.465 124.277 121.223 -0.684 0.000 2.012 44 L HA -0.053 4.288 4.340 0.002 0.000 0.210 44 L C 2.004 178.750 176.870 -0.207 0.000 1.073 44 L CA 2.179 56.749 54.840 -0.449 0.000 0.748 44 L CB -0.375 41.553 42.059 -0.219 0.000 0.891 44 L HN 0.529 nan 8.230 nan 0.000 0.431 45 E N -0.715 119.398 120.200 -0.145 0.000 2.070 45 E HA -0.291 4.060 4.350 0.002 0.000 0.197 45 E C 2.060 178.596 176.600 -0.107 0.000 1.004 45 E CA 1.399 57.736 56.400 -0.105 0.000 0.805 45 E CB -0.230 29.419 29.700 -0.085 0.000 0.744 45 E HN 0.652 nan 8.360 nan 0.000 0.451 46 A N 1.096 123.873 122.820 -0.071 0.000 1.902 46 A HA -0.207 4.114 4.320 0.002 0.000 0.217 46 A C 1.879 179.419 177.584 -0.072 0.000 1.181 46 A CA 1.665 53.678 52.037 -0.040 0.000 0.623 46 A CB -0.578 18.517 19.000 0.158 0.000 0.818 46 A HN 0.274 nan 8.150 nan 0.000 0.443 47 N N 0.209 118.856 118.700 -0.088 0.000 2.188 47 N HA -0.069 4.672 4.740 0.002 0.000 0.184 47 N C 1.562 177.003 175.510 -0.115 0.000 1.018 47 N CA 1.206 54.200 53.050 -0.094 0.000 0.858 47 N CB -0.498 37.935 38.487 -0.090 0.000 0.989 47 N HN 0.510 nan 8.380 nan 0.000 0.426 48 L N 0.312 121.466 121.223 -0.115 0.000 2.156 48 L HA 0.000 4.341 4.340 0.002 0.000 0.208 48 L C 2.291 179.059 176.870 -0.170 0.000 1.095 48 L CA 0.798 55.568 54.840 -0.116 0.000 0.770 48 L CB -0.405 41.598 42.059 -0.093 0.000 0.914 48 L HN 0.110 nan 8.230 nan 0.000 0.439 49 A N -0.380 122.328 122.820 -0.185 0.000 1.930 49 A HA -0.124 4.197 4.320 0.002 0.000 0.217 49 A C 2.332 179.736 177.584 -0.301 0.000 1.175 49 A CA 1.493 53.388 52.037 -0.236 0.000 0.627 49 A CB -0.642 18.219 19.000 -0.231 0.000 0.815 49 A HN 0.183 nan 8.150 nan 0.000 0.443 50 V N 0.166 119.893 119.914 -0.312 0.000 2.307 50 V HA -0.236 3.885 4.120 0.002 0.000 0.245 50 V C 2.559 178.252 176.094 -0.668 0.000 1.045 50 V CA 1.886 63.888 62.300 -0.496 0.000 1.024 50 V CB -0.721 30.852 31.823 -0.417 0.000 0.651 50 V HN 0.579 nan 8.190 nan 0.000 0.449 51 L N -0.080 120.909 121.223 -0.391 0.000 2.079 51 L HA -0.245 4.096 4.340 0.002 0.000 0.210 51 L C 2.579 179.317 176.870 -0.219 0.000 1.081 51 L CA 2.076 56.786 54.840 -0.216 0.000 0.752 51 L CB -0.659 41.357 42.059 -0.073 0.000 0.896 51 L HN 0.352 nan 8.230 nan 0.000 0.433 52 K N 0.756 120.965 120.400 -0.318 0.000 2.057 52 K HA -0.175 4.146 4.320 0.002 0.000 0.207 52 K C 2.167 178.415 176.600 -0.587 0.000 1.049 52 K CA 1.218 57.195 56.287 -0.516 0.000 0.931 52 K CB -0.078 32.104 32.500 -0.529 0.000 0.714 52 K HN 0.204 nan 8.250 nan 0.000 0.440 53 L N 0.235 121.216 121.223 -0.403 0.000 2.083 53 L HA -0.215 4.126 4.340 0.002 0.000 0.209 53 L C 2.337 179.212 176.870 0.009 0.000 1.083 53 L CA 1.074 55.775 54.840 -0.232 0.000 0.752 53 L CB -0.499 41.387 42.059 -0.288 0.000 0.899 53 L HN 0.239 nan 8.230 nan 0.000 0.433 54 Y N -0.279 120.006 120.300 -0.025 0.000 2.200 54 Y HA -0.262 4.288 4.550 0.001 0.000 0.290 54 Y C 2.758 178.726 175.900 0.115 0.000 1.137 54 Y CA 1.151 59.312 58.100 0.101 0.000 1.163 54 Y CB -0.886 37.658 38.460 0.139 0.000 0.988 54 Y HN 0.201 nan 8.280 nan 0.000 0.518 55 Q N -0.080 119.844 119.800 0.207 0.000 2.084 55 Q HA -0.120 4.221 4.340 0.002 0.000 0.202 55 Q C 1.980 178.228 176.000 0.413 0.000 0.978 55 Q CA 1.730 57.665 55.803 0.220 0.000 0.844 55 Q CB -0.709 28.123 28.738 0.156 0.000 0.898 55 Q HN 0.561 nan 8.270 nan 0.000 0.426 56 F N -0.466 119.553 119.950 0.115 0.000 2.367 56 F HA 0.104 4.632 4.527 0.002 0.000 0.298 56 F C 0.513 176.391 175.800 0.130 0.000 1.094 56 F CA -0.039 58.019 58.000 0.097 0.000 1.409 56 F CB 0.342 39.385 39.000 0.072 0.000 1.064 56 F HN 0.054 nan 8.300 nan 0.000 0.528 57 N N 0.632 119.560 118.700 0.380 0.000 2.791 57 N HA 0.156 4.897 4.740 0.002 0.000 0.265 57 N C -2.283 173.468 175.510 0.403 0.000 1.580 57 N CA -1.011 52.268 53.050 0.382 0.000 0.809 57 N CB 0.868 39.610 38.487 0.426 0.000 1.178 57 N HN -0.077 nan 8.380 nan 0.000 0.499 58 P HA -0.217 nan 4.420 nan 0.000 0.218 58 P C 1.345 178.779 177.300 0.224 0.000 1.152 58 P CA 1.361 64.609 63.100 0.247 0.000 0.857 58 P CB 0.388 32.208 31.700 0.200 0.000 0.787 59 A N -2.297 120.621 122.820 0.163 0.000 2.125 59 A HA -0.136 4.185 4.320 0.002 0.000 0.219 59 A C 1.692 179.239 177.584 -0.061 0.000 1.156 59 A CA 1.215 53.260 52.037 0.013 0.000 0.671 59 A CB -1.602 17.334 19.000 -0.107 0.000 0.794 59 A HN 0.169 nan 8.150 nan 0.000 0.459 60 F N -2.102 117.916 119.950 0.112 0.000 2.754 60 F HA 0.242 4.769 4.527 0.000 0.000 0.297 60 F C 0.664 176.367 175.800 -0.162 0.000 1.122 60 F CA -0.579 57.468 58.000 0.077 0.000 1.400 60 F CB -0.109 39.015 39.000 0.207 0.000 1.117 60 F HN 0.204 nan 8.300 nan 0.000 0.587 61 F N 2.702 122.530 119.950 -0.203 0.000 2.548 61 F HA -0.091 4.438 4.527 0.003 0.000 0.403 61 F C 0.516 175.936 175.800 -0.632 0.000 1.004 61 F CA 0.414 57.997 58.000 -0.695 0.000 1.177 61 F CB 0.167 38.970 39.000 -0.328 0.000 0.974 61 F HN -0.081 nan 8.300 nan 0.000 0.541 62 Q N 5.352 124.144 119.800 -1.680 0.000 2.341 62 Q HA 0.166 4.507 4.340 0.002 0.000 0.268 62 Q C 0.820 176.283 176.000 -0.895 0.000 1.013 62 Q CA -0.248 55.049 55.803 -0.844 0.000 0.798 62 Q CB 1.982 30.477 28.738 -0.404 0.000 1.253 62 Q HN 0.882 nan 8.270 nan 0.000 0.457 63 T N 1.529 115.788 114.554 -0.492 0.000 2.708 63 T HA -0.120 4.231 4.350 0.002 0.000 0.266 63 T C 1.465 176.080 174.700 -0.140 0.000 1.037 63 T CA 2.146 64.103 62.100 -0.238 0.000 1.146 63 T CB 0.160 69.037 68.868 0.016 0.000 0.865 63 T HN 0.572 nan 8.240 nan 0.000 0.435 64 T N 1.866 116.361 114.554 -0.098 0.000 2.708 64 T HA -0.074 4.277 4.350 0.002 0.000 0.266 64 T C 2.203 176.885 174.700 -0.030 0.000 1.037 64 T CA 1.037 63.111 62.100 -0.043 0.000 1.146 64 T CB -0.567 68.286 68.868 -0.024 0.000 0.865 64 T HN 0.138 nan 8.240 nan 0.000 0.435 65 V N 1.605 121.498 119.914 -0.035 0.000 2.343 65 V HA -0.191 3.930 4.120 0.002 0.000 0.247 65 V C 2.778 178.900 176.094 0.046 0.000 1.051 65 V CA 2.010 64.329 62.300 0.032 0.000 1.036 65 V CB -1.166 30.723 31.823 0.111 0.000 0.654 65 V HN 0.539 nan 8.190 nan 0.000 0.451 66 T N 0.384 114.929 114.554 -0.014 0.000 2.746 66 T HA -0.146 4.205 4.350 0.002 0.000 0.267 66 T C 2.073 176.820 174.700 0.079 0.000 1.039 66 T CA 1.603 63.725 62.100 0.037 0.000 1.142 66 T CB -0.414 68.401 68.868 -0.089 0.000 0.866 66 T HN 0.575 nan 8.240 nan 0.000 0.444 67 A N 1.371 124.222 122.820 0.052 0.000 1.902 67 A HA -0.165 4.156 4.320 0.002 0.000 0.217 67 A C 2.272 179.894 177.584 0.064 0.000 1.181 67 A CA 1.509 53.589 52.037 0.072 0.000 0.623 67 A CB -0.610 18.416 19.000 0.042 0.000 0.818 67 A HN 0.558 nan 8.150 nan 0.000 0.443 68 Q N -0.588 119.239 119.800 0.045 0.000 2.119 68 Q HA -0.034 4.307 4.340 0.002 0.000 0.201 68 Q C 2.006 178.063 176.000 0.095 0.000 0.972 68 Q CA 1.285 57.117 55.803 0.048 0.000 0.847 68 Q CB -0.269 28.489 28.738 0.035 0.000 0.903 68 Q HN 0.726 nan 8.270 nan 0.000 0.433 69 I N 0.550 121.183 120.570 0.104 0.000 2.179 69 I HA -0.298 3.873 4.170 0.002 0.000 0.242 69 I C 2.123 178.352 176.117 0.188 0.000 1.088 69 I CA 1.154 62.533 61.300 0.132 0.000 1.357 69 I CB -0.199 37.856 38.000 0.092 0.000 1.051 69 I HN 0.223 nan 8.210 nan 0.000 0.409 70 L N 0.087 121.426 121.223 0.194 0.000 2.056 70 L HA -0.218 4.123 4.340 0.002 0.000 0.207 70 L C 2.519 179.558 176.870 0.282 0.000 1.078 70 L CA 1.276 56.291 54.840 0.292 0.000 0.749 70 L CB -0.448 41.794 42.059 0.306 0.000 0.901 70 L HN 0.249 nan 8.230 nan 0.000 0.433 71 L N -0.624 120.711 121.223 0.187 0.000 2.046 71 L HA -0.190 4.151 4.340 0.002 0.000 0.208 71 L C 2.727 179.743 176.870 0.245 0.000 1.077 71 L CA 1.051 56.002 54.840 0.185 0.000 0.747 71 L CB -0.493 41.565 42.059 -0.003 0.000 0.896 71 L HN 0.192 nan 8.230 nan 0.000 0.432 72 K N 0.160 120.674 120.400 0.189 0.000 2.097 72 K HA -0.082 4.239 4.320 0.002 0.000 0.205 72 K C 2.180 178.797 176.600 0.028 0.000 1.050 72 K CA 1.347 57.709 56.287 0.126 0.000 0.938 72 K CB -0.374 32.266 32.500 0.234 0.000 0.718 72 K HN 0.271 nan 8.250 nan 0.000 0.442 73 A N 1.541 124.476 122.820 0.191 0.000 1.908 73 A HA -0.132 4.188 4.320 0.002 0.000 0.218 73 A C 2.307 179.908 177.584 0.027 0.000 1.181 73 A CA 1.221 53.382 52.037 0.207 0.000 0.627 73 A CB -0.646 18.561 19.000 0.344 0.000 0.818 73 A HN 0.186 nan 8.150 nan 0.000 0.445 74 L N 0.011 121.203 121.223 -0.052 0.000 2.083 74 L HA -0.167 4.174 4.340 0.002 0.000 0.209 74 L C 2.917 179.584 176.870 -0.337 0.000 1.083 74 L CA 1.766 56.412 54.840 -0.324 0.000 0.752 74 L CB -0.840 40.992 42.059 -0.378 0.000 0.899 74 L HN 0.671 nan 8.230 nan 0.000 0.433 75 T N -4.075 110.331 114.554 -0.246 0.000 3.025 75 T HA -0.158 4.193 4.350 0.002 0.000 0.270 75 T C 1.416 175.938 174.700 -0.297 0.000 1.126 75 T CA 1.309 63.225 62.100 -0.308 0.000 1.105 75 T CB -0.384 68.339 68.868 -0.241 0.000 0.884 75 T HN 0.159 nan 8.240 nan 0.000 0.522 76 N N -0.054 118.471 118.700 -0.291 0.000 2.270 76 N HA 0.289 5.030 4.740 0.002 0.000 0.198 76 N C -0.009 175.415 175.510 -0.144 0.000 1.117 76 N CA -0.267 52.666 53.050 -0.195 0.000 0.845 76 N CB -0.392 37.982 38.487 -0.188 0.000 0.980 76 N HN 0.460 nan 8.380 nan 0.000 0.486 77 L N 1.257 122.272 121.223 -0.345 0.000 2.483 77 L HA 0.163 4.504 4.340 0.002 0.000 0.275 77 L C -0.962 175.658 176.870 -0.418 0.000 1.220 77 L CA -1.014 53.488 54.840 -0.563 0.000 0.833 77 L CB 0.572 41.857 42.059 -1.290 0.000 1.102 77 L HN 0.106 nan 8.230 nan 0.000 0.490 78 P HA -0.066 nan 4.420 nan 0.000 0.247 78 P C 0.108 177.245 177.300 -0.273 0.000 1.225 78 P CA 0.542 63.468 63.100 -0.291 0.000 0.768 78 P CB -0.004 31.603 31.700 -0.156 0.000 1.020 79 H N 0.581 119.588 119.070 -0.104 0.000 2.745 79 H HA 0.043 4.600 4.556 0.002 0.000 0.373 79 H C 1.619 176.939 175.328 -0.013 0.000 1.226 79 H CA 1.025 57.052 56.048 -0.036 0.000 1.435 79 H CB 0.384 30.136 29.762 -0.015 0.000 1.461 79 H HN 0.030 nan 8.280 nan 0.000 0.616 80 T N -1.802 112.852 114.554 0.167 0.000 3.163 80 T HA -0.075 4.276 4.350 0.002 0.000 0.260 80 T C 0.760 175.528 174.700 0.113 0.000 1.156 80 T CA 0.481 62.647 62.100 0.110 0.000 1.072 80 T CB -0.154 68.765 68.868 0.085 0.000 0.937 80 T HN 0.346 nan 8.240 nan 0.000 0.528 81 D N 1.358 121.846 120.400 0.147 0.000 2.126 81 D HA -0.140 4.501 4.640 0.002 0.000 0.190 81 D C 1.316 177.724 176.300 0.179 0.000 1.001 81 D CA 1.138 55.237 54.000 0.165 0.000 0.841 81 D CB -0.645 40.294 40.800 0.232 0.000 0.949 81 D HN 0.442 nan 8.370 nan 0.000 0.446 82 F N 1.274 121.235 119.950 0.019 0.000 2.126 82 F HA -0.218 4.309 4.527 0.001 0.000 0.299 82 F C 2.349 178.160 175.800 0.019 0.000 1.096 82 F CA 1.437 59.443 58.000 0.010 0.000 1.255 82 F CB -0.685 38.291 39.000 -0.039 0.000 0.997 82 F HN -0.101 nan 8.300 nan 0.000 0.479 83 T N 1.238 115.782 114.554 -0.017 0.000 2.821 83 T HA -0.135 4.216 4.350 0.002 0.000 0.267 83 T C 2.231 176.875 174.700 -0.093 0.000 1.046 83 T CA 1.518 63.555 62.100 -0.105 0.000 1.139 83 T CB -0.433 68.432 68.868 -0.005 0.000 0.871 83 T HN 0.223 nan 8.240 nan 0.000 0.454 84 L N 0.406 121.610 121.223 -0.031 0.000 2.046 84 L HA -0.118 4.223 4.340 0.002 0.000 0.208 84 L C 2.881 179.724 176.870 -0.045 0.000 1.077 84 L CA 0.944 55.768 54.840 -0.026 0.000 0.747 84 L CB -0.759 41.300 42.059 -0.000 0.000 0.896 84 L HN 0.381 nan 8.230 nan 0.000 0.432 85 C N 0.017 119.288 119.300 -0.048 0.000 2.429 85 C HA -0.158 4.303 4.460 0.002 0.000 0.277 85 C C 2.793 177.733 174.990 -0.083 0.000 1.262 85 C CA 0.690 59.682 59.018 -0.044 0.000 1.733 85 C CB -0.714 27.026 27.740 0.000 0.000 2.010 85 C HN 0.424 nan 8.230 nan 0.000 0.483 86 K N -0.347 119.942 120.400 -0.186 0.000 2.152 86 K HA -0.109 4.212 4.320 0.002 0.000 0.206 86 K C 1.144 177.698 176.600 -0.076 0.000 1.048 86 K CA 0.699 56.882 56.287 -0.173 0.000 0.933 86 K CB -0.250 32.079 32.500 -0.286 0.000 0.721 86 K HN 0.521 nan 8.250 nan 0.000 0.447 90 D N 4.498 124.959 120.400 0.102 0.000 2.371 90 D HA 0.030 4.671 4.640 0.002 0.000 0.242 90 D C 0.918 177.259 176.300 0.069 0.000 1.218 90 D CA -0.246 53.808 54.000 0.090 0.000 0.945 90 D CB 0.886 41.752 40.800 0.111 0.000 1.137 90 D HN 0.707 nan 8.370 nan 0.000 0.464 91 Q N 0.360 120.181 119.800 0.035 0.000 2.077 91 Q HA -0.281 4.060 4.340 0.002 0.000 0.206 91 Q C 1.962 177.951 176.000 -0.019 0.000 0.989 91 Q CA 2.090 57.899 55.803 0.011 0.000 0.853 91 Q CB -0.438 28.302 28.738 0.003 0.000 0.907 91 Q HN 0.649 nan 8.270 nan 0.000 0.418 92 A N 0.620 123.404 122.820 -0.060 0.000 1.892 92 A HA -0.241 4.080 4.320 0.002 0.000 0.218 92 A C 1.855 179.288 177.584 -0.251 0.000 1.188 92 A CA 1.770 53.707 52.037 -0.167 0.000 0.631 92 A CB -0.995 17.861 19.000 -0.241 0.000 0.822 92 A HN 0.563 nan 8.150 nan 0.000 0.447 93 H N -0.733 118.240 119.070 -0.163 0.000 2.428 93 H HA -0.033 4.524 4.556 0.002 0.000 0.296 93 H C 2.133 177.409 175.328 -0.087 0.000 1.062 93 H CA 1.507 57.402 56.048 -0.255 0.000 1.350 93 H CB -0.103 29.388 29.762 -0.452 0.000 1.403 93 H HN 0.675 nan 8.280 nan 0.000 0.533 94 Q N 0.553 120.399 119.800 0.076 0.000 2.224 94 Q HA -0.110 4.231 4.340 0.002 0.000 0.203 94 Q C 1.524 177.558 176.000 0.057 0.000 0.970 94 Q CA 0.843 56.694 55.803 0.081 0.000 0.865 94 Q CB 0.110 28.883 28.738 0.058 0.000 0.922 94 Q HN 0.577 nan 8.270 nan 0.000 0.445 95 E N 0.474 120.681 120.200 0.013 0.000 2.481 95 E HA -0.013 4.338 4.350 0.002 0.000 0.195 95 E C -0.263 176.335 176.600 -0.003 0.000 1.047 95 E CA 0.056 56.457 56.400 0.001 0.000 0.867 95 E CB 0.319 30.004 29.700 -0.026 0.000 0.858 95 E HN 0.354 nan 8.360 nan 0.000 0.513 96 E N 1.262 121.463 120.200 0.001 0.000 2.313 96 E HA 0.186 4.537 4.350 0.002 0.000 0.272 96 E C -0.116 176.521 176.600 0.061 0.000 1.038 96 E CA -0.519 55.889 56.400 0.013 0.000 0.863 96 E CB 1.318 31.017 29.700 -0.002 0.000 1.060 96 E HN -0.020 nan 8.360 nan 0.000 0.402 97 R N 3.127 123.657 120.500 0.051 0.000 2.491 97 R HA 0.085 4.426 4.340 0.002 0.000 0.283 97 R C -1.740 174.614 176.300 0.089 0.000 1.072 97 R CA -1.060 55.076 56.100 0.059 0.000 1.048 97 R CB 0.504 30.825 30.300 0.036 0.000 0.983 97 R HN 0.346 nan 8.270 nan 0.000 0.450 98 P HA 0.087 nan 4.420 nan 0.000 0.269 98 P C 0.774 178.141 177.300 0.111 0.000 1.478 98 P CA -0.094 63.055 63.100 0.082 0.000 1.045 98 P CB 0.372 32.108 31.700 0.061 0.000 1.512 99 I N 0.621 121.276 120.570 0.142 0.000 2.286 99 I HA -0.179 3.992 4.170 0.002 0.000 0.248 99 I C 2.619 178.828 176.117 0.154 0.000 1.115 99 I CA 1.231 62.633 61.300 0.170 0.000 1.392 99 I CB -1.313 36.817 38.000 0.217 0.000 1.065 99 I HN 0.099 nan 8.210 nan 0.000 0.418 100 R N 0.926 121.498 120.500 0.121 0.000 2.073 100 R HA -0.228 4.113 4.340 0.002 0.000 0.234 100 R C 2.308 178.698 176.300 0.150 0.000 1.134 100 R CA 1.701 57.868 56.100 0.112 0.000 0.952 100 R CB -0.001 30.338 30.300 0.064 0.000 0.850 100 R HN 0.282 nan 8.270 nan 0.000 0.433 101 Q N 0.430 120.309 119.800 0.132 0.000 2.084 101 Q HA -0.087 4.254 4.340 0.002 0.000 0.202 101 Q C 2.029 178.164 176.000 0.225 0.000 0.978 101 Q CA 1.663 57.566 55.803 0.166 0.000 0.844 101 Q CB -0.159 28.642 28.738 0.104 0.000 0.898 101 Q HN 0.437 nan 8.270 nan 0.000 0.426 102 I N -0.233 120.448 120.570 0.184 0.000 2.252 102 I HA -0.251 3.920 4.170 0.002 0.000 0.245 102 I C 1.833 178.111 176.117 0.269 0.000 1.102 102 I CA 0.930 62.346 61.300 0.194 0.000 1.385 102 I CB -0.235 37.870 38.000 0.174 0.000 1.064 102 I HN 0.181 nan 8.210 nan 0.000 0.414 103 L N -0.555 120.847 121.223 0.299 0.000 2.093 103 L HA -0.242 4.099 4.340 0.002 0.000 0.208 103 L C 2.697 179.760 176.870 0.323 0.000 1.085 103 L CA 1.298 56.359 54.840 0.369 0.000 0.755 103 L CB -0.790 41.411 42.059 0.237 0.000 0.904 103 L HN 0.280 nan 8.230 nan 0.000 0.435 104 Y N 0.928 121.323 120.300 0.157 0.000 2.145 104 Y HA -0.225 4.326 4.550 0.001 0.000 0.286 104 Y C 2.301 178.279 175.900 0.131 0.000 1.145 104 Y CA 1.408 59.577 58.100 0.116 0.000 1.148 104 Y CB -0.285 38.219 38.460 0.074 0.000 0.981 104 Y HN -0.019 nan 8.280 nan 0.000 0.507 105 L N -0.378 120.841 121.223 -0.007 0.000 2.046 105 L HA -0.168 4.173 4.340 0.002 0.000 0.208 105 L C 2.734 179.611 176.870 0.011 0.000 1.077 105 L CA 1.372 56.204 54.840 -0.013 0.000 0.747 105 L CB -1.303 40.851 42.059 0.159 0.000 0.896 105 L HN 0.429 nan 8.230 nan 0.000 0.432 106 G N -0.221 108.565 108.800 -0.023 0.000 2.442 106 G HA2 -0.358 3.603 3.960 0.002 0.000 0.219 106 G HA3 -0.358 3.603 3.960 0.002 0.000 0.219 106 G C 1.182 176.017 174.900 -0.107 0.000 1.141 106 G CA 1.128 46.044 45.100 -0.308 0.000 0.763 106 G HN 0.425 nan 8.290 nan 0.000 0.554 107 D N 0.316 120.746 120.400 0.050 0.000 2.123 107 D HA -0.099 4.542 4.640 0.002 0.000 0.196 107 D C 2.497 178.774 176.300 -0.039 0.000 0.992 107 D CA 0.752 54.779 54.000 0.046 0.000 0.833 107 D CB -0.274 40.556 40.800 0.050 0.000 0.954 107 D HN 0.331 nan 8.370 nan 0.000 0.455 108 L N -0.214 120.927 121.223 -0.136 0.000 2.046 108 L HA -0.129 4.212 4.340 0.002 0.000 0.208 108 L C 2.629 179.473 176.870 -0.043 0.000 1.077 108 L CA 0.628 55.420 54.840 -0.080 0.000 0.747 108 L CB -0.369 41.638 42.059 -0.087 0.000 0.896 108 L HN 0.211 nan 8.230 nan 0.000 0.432 109 L N -0.539 120.599 121.223 -0.142 0.000 2.027 109 L HA -0.191 4.150 4.340 0.002 0.000 0.206 109 L C 2.563 179.447 176.870 0.025 0.000 1.074 109 L CA 1.290 56.036 54.840 -0.156 0.000 0.745 109 L CB -0.408 41.383 42.059 -0.447 0.000 0.898 109 L HN 0.281 nan 8.230 nan 0.000 0.433 110 E N -0.421 119.758 120.200 -0.035 0.000 2.085 110 E HA -0.216 4.135 4.350 0.002 0.000 0.194 110 E C 1.771 178.409 176.600 0.063 0.000 0.994 110 E CA 1.848 58.273 56.400 0.041 0.000 0.801 110 E CB -0.163 29.581 29.700 0.075 0.000 0.743 110 E HN 0.535 nan 8.360 nan 0.000 0.453 111 T N -2.129 112.451 114.554 0.043 0.000 3.194 111 T HA 0.063 4.414 4.350 0.002 0.000 0.251 111 T C 0.985 175.565 174.700 -0.200 0.000 1.132 111 T CA 0.088 62.211 62.100 0.038 0.000 1.028 111 T CB -0.714 68.295 68.868 0.236 0.000 0.976 111 T HN 0.243 nan 8.240 nan 0.000 0.535 112 C N 1.670 120.796 119.300 -0.290 0.000 4.274 112 C HA -0.152 4.309 4.460 0.002 0.000 0.297 112 C C 0.179 174.448 174.990 -1.203 0.000 1.446 112 C CA 0.236 58.720 59.018 -0.890 0.000 2.016 112 C CB -3.272 24.036 27.740 -0.720 0.000 1.273 112 C HN 0.783 nan 8.230 nan 0.000 0.782 113 H N -0.949 117.790 119.070 -0.552 0.000 2.820 113 H HA 0.377 4.934 4.556 0.002 0.000 0.248 113 H C 0.966 176.183 175.328 -0.185 0.000 1.714 113 H CA -0.284 55.569 56.048 -0.326 0.000 1.334 113 H CB -0.200 29.473 29.762 -0.148 0.000 1.693 113 H HN 0.540 nan 8.280 nan 0.000 0.548 114 F N 0.461 120.449 119.950 0.063 0.000 2.134 114 F HA -0.225 4.303 4.527 0.002 0.000 0.299 114 F C 2.174 178.122 175.800 0.246 0.000 1.097 114 F CA 0.597 58.653 58.000 0.094 0.000 1.264 114 F CB 0.074 39.124 39.000 0.084 0.000 1.001 114 F HN 0.413 nan 8.300 nan 0.000 0.479 115 Q N 0.608 120.634 119.800 0.377 0.000 2.050 115 Q HA -0.163 4.178 4.340 0.002 0.000 0.202 115 Q C 2.447 178.603 176.000 0.260 0.000 0.980 115 Q CA 1.815 57.809 55.803 0.317 0.000 0.840 115 Q CB -0.544 28.297 28.738 0.172 0.000 0.898 115 Q HN 0.408 nan 8.270 nan 0.000 0.424 116 A N -0.197 122.740 122.820 0.196 0.000 1.933 116 A HA -0.191 4.130 4.320 0.002 0.000 0.218 116 A C 1.884 179.535 177.584 0.111 0.000 1.175 116 A CA 1.232 53.349 52.037 0.133 0.000 0.628 116 A CB -0.795 18.260 19.000 0.092 0.000 0.814 116 A HN 0.487 nan 8.150 nan 0.000 0.444 117 F N -0.691 119.243 119.950 -0.027 0.000 2.051 117 F HA -0.175 4.353 4.527 0.001 0.000 0.296 117 F C 2.006 177.724 175.800 -0.135 0.000 1.122 117 F CA 1.769 59.667 58.000 -0.170 0.000 1.201 117 F CB -0.711 38.100 39.000 -0.315 0.000 0.978 117 F HN 0.383 nan 8.300 nan 0.000 0.472 118 W N 0.434 121.728 121.300 -0.010 0.000 2.342 118 W HA -0.175 4.486 4.660 0.001 0.000 0.297 118 W C 2.894 179.340 176.519 -0.123 0.000 1.213 118 W CA 1.904 59.175 57.345 -0.123 0.000 1.251 118 W CB -1.190 28.300 29.460 0.050 0.000 1.136 118 W HN 0.215 nan 8.180 nan 0.000 0.526 119 Q N 0.386 120.280 119.800 0.156 0.000 2.046 119 Q HA -0.062 4.279 4.340 0.002 0.000 0.200 119 Q C 2.055 178.074 176.000 0.032 0.000 0.975 119 Q CA 2.155 58.014 55.803 0.094 0.000 0.836 119 Q CB -1.410 27.385 28.738 0.095 0.000 0.896 119 Q HN 0.359 nan 8.270 nan 0.000 0.428 120 A N -0.353 122.463 122.820 -0.008 0.000 2.066 120 A HA 0.310 4.631 4.320 0.002 0.000 0.218 120 A C 1.292 178.831 177.584 -0.074 0.000 1.157 120 A CA 0.707 52.750 52.037 0.009 0.000 0.670 120 A CB -0.223 18.833 19.000 0.094 0.000 0.804 120 A HN 0.639 nan 8.150 nan 0.000 0.453 121 L N 1.370 122.458 121.223 -0.224 0.000 2.485 121 L HA 0.178 4.519 4.340 0.002 0.000 0.279 121 L C -0.186 176.644 176.870 -0.067 0.000 1.124 121 L CA -0.341 54.348 54.840 -0.250 0.000 0.888 121 L CB -0.051 41.722 42.059 -0.477 0.000 1.217 121 L HN 0.173 nan 8.230 nan 0.000 0.464 122 D N 4.150 124.526 120.400 -0.039 0.000 2.441 122 D HA -0.042 4.598 4.640 0.002 0.000 0.243 122 D C 1.060 177.365 176.300 0.009 0.000 1.257 122 D CA 0.291 54.288 54.000 -0.004 0.000 1.027 122 D CB 0.396 41.194 40.800 -0.003 0.000 1.084 122 D HN 0.720 nan 8.370 nan 0.000 0.514 123 E N 1.799 122.022 120.200 0.038 0.000 2.169 123 E HA -0.266 4.085 4.350 0.002 0.000 0.202 123 E C 0.771 177.399 176.600 0.048 0.000 1.016 123 E CA 0.973 57.414 56.400 0.068 0.000 0.817 123 E CB 0.005 29.753 29.700 0.080 0.000 0.736 123 E HN 0.448 nan 8.360 nan 0.000 0.462 127 L N 1.768 122.963 121.223 -0.046 0.000 2.187 127 L HA -0.068 4.273 4.340 0.002 0.000 0.213 127 L C 2.477 179.282 176.870 -0.109 0.000 1.100 127 L CA 1.013 55.813 54.840 -0.066 0.000 0.765 127 L CB -0.301 41.715 42.059 -0.071 0.000 0.904 127 L HN 0.040 nan 8.230 nan 0.000 0.437 128 L N -0.897 120.245 121.223 -0.135 0.000 2.179 128 L HA -0.119 4.222 4.340 0.002 0.000 0.208 128 L C 2.418 179.253 176.870 -0.057 0.000 1.096 128 L CA 0.767 55.501 54.840 -0.177 0.000 0.779 128 L CB -0.472 41.481 42.059 -0.176 0.000 0.922 128 L HN 0.262 nan 8.230 nan 0.000 0.443 129 E N 0.540 120.725 120.200 -0.024 0.000 2.097 129 E HA -0.212 4.139 4.350 0.002 0.000 0.196 129 E C 2.141 178.750 176.600 0.014 0.000 1.000 129 E CA 1.323 57.728 56.400 0.008 0.000 0.804 129 E CB -0.281 29.423 29.700 0.007 0.000 0.740 129 E HN 0.566 nan 8.360 nan 0.000 0.454 130 G N 0.735 109.536 108.800 0.002 0.000 2.712 130 G HA2 -0.024 3.937 3.960 0.002 0.000 0.212 130 G HA3 -0.024 3.937 3.960 0.002 0.000 0.212 130 G C 0.837 175.747 174.900 0.018 0.000 1.142 130 G CA -0.246 44.860 45.100 0.010 0.000 0.789 130 G HN 0.077 nan 8.290 nan 0.000 0.535 131 I N 3.094 123.674 120.570 0.016 0.000 2.227 131 I HA 0.081 4.252 4.170 0.002 0.000 0.297 131 I C 0.153 176.334 176.117 0.106 0.000 1.173 131 I CA -0.360 60.971 61.300 0.051 0.000 1.356 131 I CB -0.167 37.848 38.000 0.026 0.000 1.485 131 I HN -0.162 nan 8.210 nan 0.000 0.604 132 T N 4.423 119.021 114.554 0.072 0.000 2.905 132 T HA 0.073 4.424 4.350 0.002 0.000 0.299 132 T C 1.355 176.113 174.700 0.097 0.000 1.024 132 T CA 1.003 63.147 62.100 0.074 0.000 1.151 132 T CB 0.679 69.567 68.868 0.034 0.000 0.987 132 T HN 1.000 nan 8.240 nan 0.000 0.535 133 G N 2.616 111.485 108.800 0.116 0.000 2.168 133 G HA2 -0.349 3.612 3.960 0.002 0.000 0.263 133 G HA3 -0.349 3.612 3.960 0.002 0.000 0.263 133 G C 0.657 175.643 174.900 0.144 0.000 0.977 133 G CA 0.520 45.691 45.100 0.118 0.000 0.659 133 G HN 0.747 nan 8.290 nan 0.000 0.533 134 F N 1.436 121.423 119.950 0.061 0.000 2.065 134 F HA -0.086 4.442 4.527 0.001 0.000 0.298 134 F C 2.403 178.273 175.800 0.118 0.000 1.112 134 F CA 2.783 60.821 58.000 0.063 0.000 1.212 134 F CB -0.137 38.901 39.000 0.064 0.000 0.975 134 F HN 0.298 nan 8.300 nan 0.000 0.476 135 E N 0.312 120.653 120.200 0.236 0.000 2.077 135 E HA -0.200 4.151 4.350 0.002 0.000 0.193 135 E C 1.924 178.615 176.600 0.151 0.000 0.989 135 E CA 1.638 58.194 56.400 0.260 0.000 0.800 135 E CB -0.479 29.453 29.700 0.386 0.000 0.746 135 E HN 0.449 nan 8.360 nan 0.000 0.452 136 D N -0.376 120.123 120.400 0.166 0.000 2.183 136 D HA -0.028 4.613 4.640 0.002 0.000 0.203 136 D C 1.844 178.237 176.300 0.154 0.000 0.969 136 D CA 0.739 54.898 54.000 0.265 0.000 0.842 136 D CB -0.123 40.918 40.800 0.402 0.000 0.957 136 D HN 0.018 nan 8.370 nan 0.000 0.484 137 S N 0.083 115.788 115.700 0.008 0.000 2.368 137 S HA -0.093 4.378 4.470 0.002 0.000 0.225 137 S C 2.326 176.828 174.600 -0.164 0.000 1.030 137 S CA 0.430 58.587 58.200 -0.072 0.000 0.999 137 S CB -0.108 62.992 63.200 -0.165 0.000 0.844 137 S HN 0.082 nan 8.310 nan 0.000 0.459 138 V N 2.004 121.731 119.914 -0.311 0.000 2.343 138 V HA -0.193 3.928 4.120 0.002 0.000 0.247 138 V C 2.400 178.358 176.094 -0.227 0.000 1.051 138 V CA 1.676 63.767 62.300 -0.347 0.000 1.036 138 V CB -0.618 30.913 31.823 -0.488 0.000 0.654 138 V HN 0.387 nan 8.190 nan 0.000 0.451 139 R N -0.092 120.264 120.500 -0.241 0.000 2.120 139 R HA -0.152 4.189 4.340 0.002 0.000 0.234 139 R C 2.385 178.404 176.300 -0.468 0.000 1.123 139 R CA 1.318 57.095 56.100 -0.537 0.000 0.975 139 R CB -0.293 29.299 30.300 -1.179 0.000 0.866 139 R HN 0.511 nan 8.270 nan 0.000 0.446 140 K N -0.170 120.149 120.400 -0.135 0.000 2.057 140 K HA -0.157 4.164 4.320 0.002 0.000 0.207 140 K C 1.844 178.471 176.600 0.045 0.000 1.049 140 K CA 1.299 57.671 56.287 0.142 0.000 0.931 140 K CB -0.225 32.432 32.500 0.262 0.000 0.714 140 K HN 0.081 nan 8.250 nan 0.000 0.440 141 F N 1.971 121.826 119.950 -0.158 0.000 2.146 141 F HA -0.118 4.410 4.527 0.002 0.000 0.298 141 F C 1.773 177.473 175.800 -0.167 0.000 1.096 141 F CA 1.130 59.044 58.000 -0.144 0.000 1.275 141 F CB -0.273 38.597 39.000 -0.216 0.000 1.008 141 F HN -0.118 nan 8.300 nan 0.000 0.480 142 I N -0.619 119.570 120.570 -0.634 0.000 2.208 142 I HA -0.375 3.796 4.170 0.002 0.000 0.245 142 I C 2.478 178.238 176.117 -0.594 0.000 1.097 142 I CA 1.345 62.051 61.300 -0.990 0.000 1.363 142 I CB -0.850 36.505 38.000 -1.077 0.000 1.051 142 I HN 0.221 nan 8.210 nan 0.000 0.413 143 C N -0.192 118.853 119.300 -0.425 0.000 2.432 143 C HA -0.164 4.297 4.460 0.002 0.000 0.280 143 C C 2.791 177.633 174.990 -0.248 0.000 1.353 143 C CA 1.066 59.892 59.018 -0.320 0.000 1.766 143 C CB -1.436 25.835 27.740 -0.781 0.000 1.924 143 C HN 0.587 nan 8.230 nan 0.000 0.509 144 H N 0.701 119.596 119.070 -0.293 0.000 2.326 144 H HA -0.095 4.462 4.556 0.002 0.000 0.301 144 H C 1.870 177.103 175.328 -0.158 0.000 1.081 144 H CA 2.282 58.243 56.048 -0.145 0.000 1.334 144 H CB -0.249 29.469 29.762 -0.074 0.000 1.385 144 H HN 0.174 nan 8.280 nan 0.000 0.504 145 V N 0.004 119.639 119.914 -0.464 0.000 2.358 145 V HA -0.208 3.913 4.120 0.002 0.000 0.246 145 V C 2.652 178.625 176.094 -0.202 0.000 1.047 145 V CA 1.427 63.489 62.300 -0.396 0.000 1.035 145 V CB -0.551 31.113 31.823 -0.265 0.000 0.658 145 V HN 0.360 nan 8.190 nan 0.000 0.452 146 V N 1.108 120.924 119.914 -0.163 0.000 2.343 146 V HA -0.198 3.922 4.120 0.002 0.000 0.247 146 V C 2.633 178.650 176.094 -0.127 0.000 1.051 146 V CA 2.213 64.442 62.300 -0.117 0.000 1.036 146 V CB -1.359 30.265 31.823 -0.332 0.000 0.654 146 V HN 0.624 nan 8.190 nan 0.000 0.451 147 G N -0.819 107.938 108.800 -0.071 0.000 2.470 147 G HA2 -0.170 3.791 3.960 0.002 0.000 0.220 147 G HA3 -0.170 3.791 3.960 0.002 0.000 0.220 147 G C 1.485 176.338 174.900 -0.079 0.000 1.121 147 G CA 0.752 45.855 45.100 0.005 0.000 0.766 147 G HN 0.527 nan 8.290 nan 0.000 0.553 148 I N 0.623 121.108 120.570 -0.143 0.000 3.081 148 I HA 0.004 4.175 4.170 0.002 0.000 0.274 148 I C 2.592 178.635 176.117 -0.124 0.000 1.178 148 I CA 1.421 62.633 61.300 -0.147 0.000 1.460 148 I CB 0.307 38.169 38.000 -0.229 0.000 1.137 148 I HN 0.236 nan 8.210 nan 0.000 0.443 149 T N -2.805 111.686 114.554 -0.104 0.000 3.069 149 T HA 0.167 4.518 4.350 0.002 0.000 0.252 149 T C 0.082 174.610 174.700 -0.287 0.000 1.053 149 T CA 0.062 62.060 62.100 -0.171 0.000 0.964 149 T CB -0.096 68.659 68.868 -0.188 0.000 1.005 149 T HN -0.021 nan 8.240 nan 0.000 0.532 150 Y N 0.588 120.758 120.300 -0.215 0.000 2.499 150 Y HA 0.578 5.129 4.550 0.002 0.000 0.347 150 Y C 1.220 176.950 175.900 -0.284 0.000 0.987 150 Y CA -1.143 56.818 58.100 -0.231 0.000 1.044 150 Y CB 2.235 40.527 38.460 -0.280 0.000 1.245 150 Y HN -0.154 nan 8.280 nan 0.000 0.461 151 Q N 0.061 119.810 119.800 -0.085 0.000 2.387 151 Q HA 0.160 4.501 4.340 0.002 0.000 0.208 151 Q C -0.406 175.360 176.000 -0.391 0.000 0.935 151 Q CA 0.556 56.225 55.803 -0.224 0.000 0.891 151 Q CB 0.765 29.457 28.738 -0.076 0.000 1.007 151 Q HN 0.515 nan 8.270 nan 0.000 0.548 152 H N -1.067 117.971 119.070 -0.053 0.000 2.895 152 H HA 0.550 5.107 4.556 0.002 0.000 0.373 152 H C -1.418 173.905 175.328 -0.009 0.000 1.174 152 H CA -0.654 55.369 56.048 -0.041 0.000 1.144 152 H CB 2.373 32.157 29.762 0.037 0.000 1.793 152 H HN 0.073 nan 8.280 nan 0.000 0.551 153 I N 1.652 122.244 120.570 0.035 0.000 2.722 153 I HA 0.081 4.252 4.170 0.002 0.000 0.292 153 I C -0.969 175.121 176.117 -0.045 0.000 1.267 153 I CA -0.709 60.549 61.300 -0.071 0.000 1.036 153 I CB 2.259 39.977 38.000 -0.470 0.000 1.281 153 I HN 0.533 nan 8.210 nan 0.000 0.423 154 D N 5.331 125.729 120.400 -0.004 0.000 2.488 154 D HA 0.012 4.653 4.640 0.002 0.000 0.238 154 D C 1.254 177.577 176.300 0.038 0.000 1.138 154 D CA 0.506 54.532 54.000 0.043 0.000 0.873 154 D CB 1.100 41.946 40.800 0.078 0.000 1.183 154 D HN 0.498 nan 8.370 nan 0.000 0.458 155 R N 3.039 123.587 120.500 0.080 0.000 2.091 155 R HA -0.161 4.180 4.340 0.002 0.000 0.238 155 R C 1.600 177.998 176.300 0.163 0.000 1.136 155 R CA 1.160 57.315 56.100 0.091 0.000 0.959 155 R CB -0.295 30.056 30.300 0.084 0.000 0.856 155 R HN 0.694 nan 8.270 nan 0.000 0.437 156 W N 1.164 122.450 121.300 -0.023 0.000 2.381 156 W HA -0.182 4.479 4.660 0.001 0.000 0.301 156 W C 1.766 178.265 176.519 -0.034 0.000 1.205 156 W CA 0.905 58.237 57.345 -0.022 0.000 1.285 156 W CB -0.757 28.696 29.460 -0.012 0.000 1.133 156 W HN 0.155 nan 8.180 nan 0.000 0.521 157 L N 0.583 121.849 121.223 0.072 0.000 2.046 157 L HA -0.137 4.204 4.340 0.002 0.000 0.208 157 L C 2.371 179.187 176.870 -0.090 0.000 1.077 157 L CA 1.916 56.705 54.840 -0.086 0.000 0.747 157 L CB -1.520 40.491 42.059 -0.080 0.000 0.896 157 L HN 0.028 nan 8.230 nan 0.000 0.432 158 L N 0.038 121.206 121.223 -0.092 0.000 2.046 158 L HA -0.088 4.253 4.340 0.002 0.000 0.208 158 L C 2.509 179.335 176.870 -0.073 0.000 1.077 158 L CA 2.104 56.866 54.840 -0.130 0.000 0.747 158 L CB -1.208 40.776 42.059 -0.125 0.000 0.896 158 L HN 0.305 nan 8.230 nan 0.000 0.432 159 A N -1.062 121.758 122.820 -0.001 0.000 1.933 159 A HA -0.101 4.220 4.320 0.002 0.000 0.218 159 A C 1.370 178.915 177.584 -0.064 0.000 1.175 159 A CA 0.842 52.878 52.037 -0.001 0.000 0.628 159 A CB -0.542 18.516 19.000 0.097 0.000 0.814 159 A HN 0.510 nan 8.150 nan 0.000 0.444 163 G N 0.870 109.001 108.800 -1.114 0.000 2.226 163 G HA2 -0.175 3.786 3.960 0.002 0.000 0.176 163 G HA3 -0.175 3.786 3.960 0.002 0.000 0.176 163 G C 0.052 174.549 174.900 -0.672 0.000 1.042 163 G CA 0.059 44.180 45.100 -1.632 0.000 0.732 163 G HN 0.429 nan 8.290 nan 0.000 0.494 164 D N -1.074 119.108 120.400 -0.363 0.000 2.812 164 D HA -0.165 4.476 4.640 0.002 0.000 0.237 164 D C 0.720 176.945 176.300 -0.126 0.000 1.162 164 D CA 1.245 55.152 54.000 -0.155 0.000 0.740 164 D CB -1.091 39.649 40.800 -0.099 0.000 1.000 164 D HN 0.820 nan 8.370 nan 0.000 0.416 165 L N 0.602 121.761 121.223 -0.107 0.000 2.421 165 L HA 0.427 4.768 4.340 0.002 0.000 0.263 165 L C 1.474 178.350 176.870 0.009 0.000 1.122 165 L CA -0.546 54.263 54.840 -0.052 0.000 0.804 165 L CB 1.202 43.244 42.059 -0.028 0.000 1.150 165 L HN 0.355 nan 8.230 nan 0.000 0.457 166 S N -1.073 114.637 115.700 0.017 0.000 2.624 166 S HA -0.010 4.461 4.470 0.002 0.000 0.263 166 S C 0.723 175.343 174.600 0.034 0.000 1.287 166 S CA -0.555 57.657 58.200 0.021 0.000 0.990 166 S CB 1.116 64.325 63.200 0.016 0.000 0.950 166 S HN 0.784 nan 8.310 nan 0.000 0.561 167 D N 0.354 120.767 120.400 0.022 0.000 2.144 167 D HA -0.149 4.492 4.640 0.002 0.000 0.199 167 D C 1.902 178.227 176.300 0.041 0.000 0.984 167 D CA 1.425 55.443 54.000 0.029 0.000 0.834 167 D CB -0.071 40.733 40.800 0.006 0.000 0.955 167 D HN 0.572 nan 8.370 nan 0.000 0.465 168 S N -0.164 115.555 115.700 0.030 0.000 2.368 168 S HA -0.178 4.293 4.470 0.002 0.000 0.225 168 S C 1.974 176.602 174.600 0.046 0.000 1.030 168 S CA 1.247 59.464 58.200 0.029 0.000 0.999 168 S CB -0.040 63.169 63.200 0.016 0.000 0.844 168 S HN 0.321 nan 8.310 nan 0.000 0.459 169 Q N 0.009 119.848 119.800 0.066 0.000 2.119 169 Q HA -0.030 4.311 4.340 0.002 0.000 0.201 169 Q C 2.211 178.334 176.000 0.205 0.000 0.972 169 Q CA 1.319 57.191 55.803 0.115 0.000 0.847 169 Q CB -0.328 28.478 28.738 0.114 0.000 0.903 169 Q HN 0.489 nan 8.270 nan 0.000 0.433 170 L N 1.448 122.773 121.223 0.169 0.000 2.042 170 L HA -0.214 4.127 4.340 0.002 0.000 0.210 170 L C 1.863 178.861 176.870 0.213 0.000 1.076 170 L CA 1.843 56.809 54.840 0.210 0.000 0.749 170 L CB -0.302 41.837 42.059 0.134 0.000 0.893 170 L HN -0.016 nan 8.230 nan 0.000 0.432 171 K N -0.591 119.886 120.400 0.127 0.000 2.160 171 K HA -0.125 4.196 4.320 0.002 0.000 0.206 171 K C 2.095 178.721 176.600 0.043 0.000 1.047 171 K CA 1.569 57.908 56.287 0.087 0.000 0.930 171 K CB -0.762 31.766 32.500 0.047 0.000 0.720 171 K HN 0.350 nan 8.250 nan 0.000 0.450 172 V N 0.180 120.095 119.914 0.001 0.000 2.295 172 V HA -0.201 3.920 4.120 0.002 0.000 0.246 172 V C 1.362 177.289 176.094 -0.278 0.000 1.049 172 V CA 1.262 63.457 62.300 -0.175 0.000 1.024 172 V CB -0.406 31.251 31.823 -0.277 0.000 0.648 172 V HN 0.256 nan 8.190 nan 0.000 0.447 176 K N -0.214 120.041 120.400 -0.241 0.000 2.097 176 K HA 0.000 4.321 4.320 0.002 0.000 0.206 176 K C 0.687 176.932 176.600 -0.590 0.000 1.049 176 K CA 1.822 57.863 56.287 -0.409 0.000 0.933 176 K CB -0.175 32.032 32.500 -0.488 0.000 0.717 176 K HN 0.587 nan 8.250 nan 0.000 0.442 177 Y N -0.592 119.393 120.300 -0.525 0.000 2.555 177 Y HA 0.266 4.817 4.550 0.002 0.000 0.259 177 Y C 0.923 176.470 175.900 -0.589 0.000 1.179 177 Y CA 0.112 57.788 58.100 -0.706 0.000 1.230 177 Y CB 1.122 38.761 38.460 -1.368 0.000 1.146 177 Y HN 0.247 nan 8.280 nan 0.000 0.526 178 G N -0.585 108.074 108.800 -0.236 0.000 2.221 178 G HA2 -0.260 3.701 3.960 0.002 0.000 0.265 178 G HA3 -0.260 3.701 3.960 0.002 0.000 0.265 178 G C -0.334 174.665 174.900 0.165 0.000 1.041 178 G CA -0.261 44.819 45.100 -0.033 0.000 0.807 178 G HN 0.204 nan 8.290 nan 0.000 0.502 179 W N 0.770 122.140 121.300 0.117 0.000 2.376 179 W HA 0.710 5.371 4.660 0.002 0.000 0.322 179 W C 0.715 177.301 176.519 0.113 0.000 1.160 179 W CA -0.758 56.651 57.345 0.106 0.000 1.218 179 W CB 1.283 30.783 29.460 0.066 0.000 1.205 179 W HN 0.706 nan 8.180 nan 0.000 0.559 180 S N 0.854 116.776 115.700 0.370 0.000 2.549 180 S HA 0.826 5.297 4.470 0.002 0.000 0.280 180 S C -0.655 174.078 174.600 0.222 0.000 1.109 180 S CA -1.046 57.301 58.200 0.246 0.000 0.905 180 S CB 1.999 65.313 63.200 0.190 0.000 1.081 180 S HN 0.612 nan 8.310 nan 0.000 0.477 181 A N 1.150 124.067 122.820 0.161 0.000 2.440 181 A HA 0.623 4.944 4.320 0.002 0.000 0.251 181 A C 0.819 178.476 177.584 0.122 0.000 1.089 181 A CA 0.279 52.398 52.037 0.136 0.000 0.779 181 A CB -0.643 18.415 19.000 0.096 0.000 1.022 181 A HN 1.169 nan 8.150 nan 0.000 0.492 182 D N 1.092 121.571 120.400 0.131 0.000 3.013 182 D HA 0.507 5.148 4.640 0.002 0.000 0.256 182 D C 0.864 177.194 176.300 0.050 0.000 1.573 182 D CA 1.106 55.162 54.000 0.095 0.000 1.197 182 D CB -0.457 40.430 40.800 0.145 0.000 1.041 182 D HN 1.105 nan 8.370 nan 0.000 0.304 187 I N 1.784 122.432 120.570 0.130 0.000 2.325 187 I HA 0.223 4.394 4.170 0.002 0.000 0.291 187 I C -0.275 175.908 176.117 0.111 0.000 1.019 187 I CA -0.345 61.021 61.300 0.111 0.000 1.302 187 I CB 0.289 38.288 38.000 -0.003 0.000 1.401 187 I HN 0.446 nan 8.210 nan 0.000 0.485 188 F N 7.725 127.684 119.950 0.015 0.000 2.472 188 F HA 0.229 4.757 4.527 0.002 0.000 0.364 188 F C 0.538 176.187 175.800 -0.252 0.000 1.090 188 F CA 0.047 57.950 58.000 -0.162 0.000 1.188 188 F CB 0.467 39.440 39.000 -0.046 0.000 1.105 188 F HN 0.312 nan 8.300 nan 0.000 0.536 189 I N 4.471 124.386 120.570 -1.091 0.000 3.345 189 I HA 0.112 4.283 4.170 0.002 0.000 0.258 189 I C 0.375 175.903 176.117 -0.983 0.000 1.134 189 I CA 0.486 61.172 61.300 -1.025 0.000 1.457 189 I CB -0.084 37.382 38.000 -0.890 0.000 1.425 189 I HN 0.578 nan 8.210 nan 0.000 0.461 190 C N 1.251 119.922 119.300 -1.049 0.000 3.086 190 C HA 0.621 5.082 4.460 0.002 0.000 0.311 190 C C 0.380 175.089 174.990 -0.469 0.000 1.260 190 C CA -0.510 58.114 59.018 -0.657 0.000 1.426 190 C CB 1.142 28.700 27.740 -0.303 0.000 1.826 190 C HN 0.554 nan 8.230 nan 0.000 0.474 191 S N 3.032 118.684 115.700 -0.081 0.000 2.614 191 S HA 0.205 4.676 4.470 0.002 0.000 0.265 191 S C 0.832 175.451 174.600 0.033 0.000 1.303 191 S CA 0.137 58.417 58.200 0.135 0.000 1.000 191 S CB 1.086 64.408 63.200 0.202 0.000 0.935 191 S HN 0.983 nan 8.310 nan 0.000 0.551 192 Q N 0.865 120.701 119.800 0.060 0.000 2.079 192 Q HA -0.201 4.140 4.340 0.002 0.000 0.200 192 Q C 2.021 178.032 176.000 0.017 0.000 0.974 192 Q CA 1.840 57.659 55.803 0.027 0.000 0.840 192 Q CB -0.328 28.435 28.738 0.041 0.000 0.898 192 Q HN 0.971 nan 8.270 nan 0.000 0.430 193 E N -0.330 119.889 120.200 0.032 0.000 2.204 193 E HA -0.243 4.108 4.350 0.002 0.000 0.195 193 E C 1.654 178.265 176.600 0.018 0.000 0.990 193 E CA 1.365 57.779 56.400 0.024 0.000 0.821 193 E CB -0.081 29.638 29.700 0.032 0.000 0.750 193 E HN 0.316 nan 8.360 nan 0.000 0.477 194 E N 1.663 121.874 120.200 0.019 0.000 2.140 194 E HA -0.095 4.256 4.350 0.002 0.000 0.191 194 E C 2.056 178.649 176.600 -0.012 0.000 0.973 194 E CA 1.436 57.843 56.400 0.011 0.000 0.829 194 E CB -0.099 29.613 29.700 0.019 0.000 0.781 194 E HN 0.304 nan 8.360 nan 0.000 0.466 195 S N 0.775 116.457 115.700 -0.029 0.000 2.423 195 S HA -0.146 4.325 4.470 0.002 0.000 0.231 195 S C 2.105 176.680 174.600 -0.041 0.000 1.014 195 S CA 0.927 59.097 58.200 -0.050 0.000 0.965 195 S CB -0.947 62.210 63.200 -0.072 0.000 0.785 195 S HN 0.536 nan 8.310 nan 0.000 0.495 196 I N -1.127 119.427 120.570 -0.026 0.000 2.830 196 I HA 0.119 4.290 4.170 0.002 0.000 0.263 196 I C 0.315 176.422 176.117 -0.017 0.000 1.230 196 I CA 0.204 61.491 61.300 -0.022 0.000 1.480 196 I CB -0.470 37.522 38.000 -0.012 0.000 1.095 196 I HN -0.002 nan 8.210 nan 0.000 0.455 197 K N 4.083 124.476 120.400 -0.012 0.000 2.412 197 K HA 0.212 4.533 4.320 0.002 0.000 0.281 197 K C -2.095 174.500 176.600 -0.009 0.000 1.027 197 K CA -1.530 54.754 56.287 -0.004 0.000 0.989 197 K CB 0.020 32.522 32.500 0.004 0.000 0.935 197 K HN 0.145 nan 8.250 nan 0.000 0.475 198 P HA 0.109 nan 4.420 nan 0.000 0.276 198 P C -1.296 176.008 177.300 0.006 0.000 1.253 198 P CA -0.138 62.960 63.100 -0.003 0.000 0.766 198 P CB 0.623 32.324 31.700 0.002 0.000 0.845 199 K N 2.878 123.278 120.400 0.001 0.000 2.471 199 K HA 0.321 4.642 4.320 0.002 0.000 0.252 199 K C -0.138 176.477 176.600 0.024 0.000 0.938 199 K CA -0.812 55.486 56.287 0.017 0.000 0.796 199 K CB 1.755 34.258 32.500 0.005 0.000 1.161 199 K HN 0.315 nan 8.250 nan 0.000 0.425 200 N N 2.727 121.460 118.700 0.056 0.000 2.492 200 N HA 0.001 4.742 4.740 0.002 0.000 0.262 200 N C 0.888 176.471 175.510 0.121 0.000 1.202 200 N CA 0.113 53.207 53.050 0.074 0.000 0.926 200 N CB 0.737 39.274 38.487 0.082 0.000 1.078 200 N HN 0.437 nan 8.380 nan 0.000 0.454 201 I N 1.676 122.313 120.570 0.111 0.000 2.353 201 I HA -0.095 4.076 4.170 0.002 0.000 0.248 201 I C 0.834 177.164 176.117 0.354 0.000 1.119 201 I CA 1.001 62.406 61.300 0.174 0.000 1.417 201 I CB 0.042 38.097 38.000 0.091 0.000 1.078 201 I HN 0.264 nan 8.210 nan 0.000 0.421 202 V N 0.444 120.492 119.914 0.224 0.000 2.962 202 V HA 0.320 4.441 4.120 0.002 0.000 0.313 202 V C -0.246 175.910 176.094 0.104 0.000 1.099 202 V CA -1.191 61.214 62.300 0.173 0.000 0.971 202 V CB 2.302 34.210 31.823 0.142 0.000 1.028 202 V HN -0.010 nan 8.190 nan 0.000 0.430 203 E N 2.020 122.259 120.200 0.065 0.000 2.390 203 E HA 0.313 4.664 4.350 0.002 0.000 0.261 203 E C -0.728 175.917 176.600 0.075 0.000 1.076 203 E CA -0.308 56.136 56.400 0.074 0.000 0.905 203 E CB 0.930 30.688 29.700 0.096 0.000 0.984 203 E HN 0.503 nan 8.360 nan 0.000 0.427 204 K N 1.694 122.138 120.400 0.073 0.000 2.164 204 K HA 0.455 4.776 4.320 0.002 0.000 0.258 204 K C 0.539 177.177 176.600 0.063 0.000 0.951 204 K CA -0.615 55.711 56.287 0.065 0.000 0.844 204 K CB 1.237 33.773 32.500 0.060 0.000 1.099 204 K HN 0.443 nan 8.250 nan 0.000 0.435 205 I N -1.314 119.290 120.570 0.057 0.000 3.021 205 I HA 0.407 4.578 4.170 0.002 0.000 0.303 205 I C -0.377 175.775 176.117 0.059 0.000 1.044 205 I CA -0.360 60.970 61.300 0.051 0.000 1.266 205 I CB 0.814 38.836 38.000 0.038 0.000 1.447 205 I HN 0.749 nan 8.210 nan 0.000 0.593 206 D N 0.939 121.376 120.400 0.061 0.000 2.643 206 D HA 0.209 4.850 4.640 0.002 0.000 0.283 206 D C 0.242 176.609 176.300 0.111 0.000 1.242 206 D CA -0.764 53.294 54.000 0.097 0.000 0.863 206 D CB 0.776 41.636 40.800 0.100 0.000 1.382 206 D HN 0.471 nan 8.370 nan 0.000 0.444 207 F N 0.914 120.876 119.950 0.021 0.000 2.091 207 F HA -0.187 4.341 4.527 0.002 0.000 0.299 207 F C 1.476 177.288 175.800 0.020 0.000 1.103 207 F CA 2.055 60.066 58.000 0.019 0.000 1.228 207 F CB -0.242 38.769 39.000 0.017 0.000 0.984 207 F HN 0.316 nan 8.300 nan 0.000 0.477 208 D N -0.152 120.282 120.400 0.056 0.000 2.078 208 D HA -0.194 4.447 4.640 0.002 0.000 0.193 208 D C 2.585 178.827 176.300 -0.098 0.000 0.990 208 D CA 2.088 56.070 54.000 -0.031 0.000 0.827 208 D CB -0.936 39.904 40.800 0.066 0.000 0.975 208 D HN 0.432 nan 8.370 nan 0.000 0.451 209 S N 0.452 116.126 115.700 -0.044 0.000 2.368 209 S HA -0.125 4.346 4.470 0.002 0.000 0.225 209 S C 2.311 176.863 174.600 -0.079 0.000 1.030 209 S CA 1.237 59.411 58.200 -0.043 0.000 0.999 209 S CB -0.782 62.414 63.200 -0.007 0.000 0.844 209 S HN 0.109 nan 8.310 nan 0.000 0.459 210 V N 3.104 122.956 119.914 -0.104 0.000 2.307 210 V HA -0.134 3.987 4.120 0.002 0.000 0.245 210 V C 3.160 179.140 176.094 -0.189 0.000 1.045 210 V CA 1.900 64.130 62.300 -0.117 0.000 1.024 210 V CB -1.328 30.442 31.823 -0.087 0.000 0.651 210 V HN 0.800 nan 8.190 nan 0.000 0.449 211 S N -0.157 115.318 115.700 -0.374 0.000 2.400 211 S HA -0.250 4.221 4.470 0.002 0.000 0.232 211 S C 2.148 176.620 174.600 -0.214 0.000 1.025 211 S CA 1.797 59.745 58.200 -0.419 0.000 0.993 211 S CB -0.699 61.986 63.200 -0.858 0.000 0.808 211 S HN 0.530 nan 8.310 nan 0.000 0.478 212 S N 2.297 117.896 115.700 -0.168 0.000 2.353 212 S HA -0.049 4.422 4.470 0.002 0.000 0.222 212 S C 1.132 175.701 174.600 -0.052 0.000 1.035 212 S CA 0.949 59.097 58.200 -0.087 0.000 1.025 212 S CB -1.067 62.093 63.200 -0.067 0.000 0.902 212 S HN 0.718 nan 8.310 nan 0.000 0.440 216 S N 0.000 115.766 115.700 0.110 0.000 2.498 216 S HA 0.000 4.471 4.470 0.002 0.000 0.327 216 S CA 0.000 58.284 58.200 0.140 0.000 1.107 216 S CB 0.000 63.375 63.200 0.291 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517