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 1tbq_1_K DATA FIRST_RESID 16 DATA SEQUENCE IVEGQDAEVG LSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTVDDLL DATA SEQUENCE VRIGKHSRTR YRKVEKISML DKIYIHPRYN WENLDRDIAL LKLKRPIELS DATA SEQUENCE DYIHPVCLPD KQTLLHAGFK GRVTGWGNRR ETWEVQPSVL QVVNLPLVER DATA SEQUENCE PVcKASTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDRL GS 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.114 176.117 -0.005 0.000 1.063 16 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 16 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 17 V N 6.165 126.083 119.914 0.007 0.000 2.583 17 V HA 0.317 4.437 4.120 -0.000 0.000 0.287 17 V C 0.982 177.083 176.094 0.012 0.000 1.051 17 V CA -0.055 62.246 62.300 0.001 0.000 1.010 17 V CB 0.748 32.573 31.823 0.003 0.000 0.988 17 V HN 0.873 nan 8.190 nan 0.000 0.478 18 E N 1.586 121.786 120.200 0.001 0.000 2.694 18 E HA -0.172 4.178 4.350 -0.000 0.000 0.272 18 E C 0.482 177.088 176.600 0.010 0.000 1.040 18 E CA 0.963 57.365 56.400 0.005 0.000 0.809 18 E CB -1.249 28.459 29.700 0.013 0.000 1.389 18 E HN 1.002 nan 8.360 nan 0.000 0.413 19 G N 0.101 108.902 108.800 0.001 0.000 2.857 19 G HA2 0.270 4.230 3.960 -0.000 0.000 0.217 19 G HA3 0.270 4.230 3.960 -0.000 0.000 0.217 19 G C -1.091 173.803 174.900 -0.010 0.000 1.357 19 G CA -0.280 44.819 45.100 -0.002 0.000 1.033 19 G HN -0.214 nan 8.290 nan 0.000 0.571 20 Q N -0.604 119.186 119.800 -0.016 0.000 2.462 20 Q HA 0.262 4.602 4.340 -0.000 0.000 0.285 20 Q C -1.112 174.873 176.000 -0.025 0.000 1.035 20 Q CA -1.153 54.641 55.803 -0.015 0.000 0.799 20 Q CB 1.109 29.844 28.738 -0.005 0.000 1.452 20 Q HN -0.200 nan 8.270 nan 0.000 0.404 21 D N 1.323 121.714 120.400 -0.015 0.000 2.488 21 D HA 0.282 4.922 4.640 -0.000 0.000 0.238 21 D C -0.312 175.990 176.300 0.003 0.000 1.138 21 D CA 0.439 54.430 54.000 -0.015 0.000 0.873 21 D CB 0.931 41.744 40.800 0.022 0.000 1.183 21 D HN 0.649 nan 8.370 nan 0.000 0.458 22 A N 2.972 125.783 122.820 -0.015 0.000 2.371 22 A HA 0.188 4.508 4.320 -0.000 0.000 0.257 22 A C 0.559 178.225 177.584 0.138 0.000 1.089 22 A CA -0.394 51.651 52.037 0.014 0.000 0.794 22 A CB 0.264 19.231 19.000 -0.054 0.000 1.029 22 A HN 0.529 nan 8.150 nan 0.000 0.488 23 E N 0.232 120.464 120.200 0.055 0.000 2.409 23 E HA 0.286 4.636 4.350 -0.000 0.000 0.257 23 E C -0.360 176.259 176.600 0.031 0.000 1.150 23 E CA -0.260 56.161 56.400 0.036 0.000 0.942 23 E CB 0.542 30.237 29.700 -0.009 0.000 0.979 23 E HN 0.416 nan 8.360 nan 0.000 0.447 24 V N 2.028 121.907 119.914 -0.059 0.000 2.572 24 V HA 0.225 4.345 4.120 -0.000 0.000 0.291 24 V C 1.331 177.434 176.094 0.015 0.000 1.039 24 V CA 1.105 63.336 62.300 -0.115 0.000 1.055 24 V CB 0.325 32.040 31.823 -0.179 0.000 0.969 24 V HN 1.001 nan 8.190 nan 0.000 0.482 25 G N 3.642 112.484 108.800 0.069 0.000 2.155 25 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 25 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 25 G C 0.608 175.405 174.900 -0.171 0.000 0.983 25 G CA 0.554 45.668 45.100 0.023 0.000 0.676 25 G HN 0.845 nan 8.290 nan 0.000 0.528 26 L N 1.540 122.666 121.223 -0.163 0.000 2.042 26 L HA 0.059 4.399 4.340 -0.000 0.000 0.210 26 L C 0.909 177.476 176.870 -0.505 0.000 1.076 26 L CA 1.231 55.913 54.840 -0.264 0.000 0.749 26 L CB 0.402 42.358 42.059 -0.172 0.000 0.893 26 L HN -0.166 nan 8.230 nan 0.000 0.432 27 S N 1.119 116.495 115.700 -0.541 0.000 2.062 27 S HA 0.467 4.937 4.470 -0.000 0.000 0.163 27 S C -1.576 172.405 174.600 -1.032 0.000 1.612 27 S CA -0.992 56.638 58.200 -0.949 0.000 1.251 27 S CB -0.140 62.745 63.200 -0.525 0.000 1.174 27 S HN 0.048 nan 8.310 nan 0.000 0.428 28 P HA -0.116 nan 4.420 nan 0.000 0.223 28 P C 0.556 177.702 177.300 -0.256 0.000 1.140 28 P CA 1.143 63.940 63.100 -0.504 0.000 0.783 28 P CB -0.235 31.242 31.700 -0.371 0.000 0.759 29 W N -0.771 120.565 121.300 0.061 0.000 3.211 29 W HA 0.414 5.074 4.660 -0.000 0.000 0.292 29 W C 0.685 177.256 176.519 0.087 0.000 1.268 29 W CA -0.654 56.738 57.345 0.079 0.000 1.702 29 W CB -1.458 28.043 29.460 0.069 0.000 1.092 29 W HN -0.154 nan 8.180 nan 0.000 0.643 30 Q N 2.481 122.366 119.800 0.141 0.000 2.262 30 Q HA 0.292 4.632 4.340 -0.000 0.000 0.272 30 Q C -0.582 175.567 176.000 0.248 0.000 1.076 30 Q CA 0.195 56.114 55.803 0.194 0.000 0.905 30 Q CB 0.730 29.472 28.738 0.006 0.000 1.182 30 Q HN 0.111 nan 8.270 nan 0.000 0.390 31 V N 5.233 125.312 119.914 0.275 0.000 2.850 31 V HA 0.482 4.602 4.120 -0.000 0.000 0.315 31 V C -0.090 176.216 176.094 0.353 0.000 1.064 31 V CA -0.920 61.546 62.300 0.277 0.000 0.979 31 V CB 1.824 33.777 31.823 0.217 0.000 1.039 31 V HN 0.920 nan 8.190 nan 0.000 0.452 32 M N 3.574 123.363 119.600 0.315 0.000 2.311 32 M HA 0.498 4.978 4.480 -0.000 0.000 0.325 32 M C -1.665 174.768 176.300 0.222 0.000 1.061 32 M CA -0.668 54.825 55.300 0.322 0.000 0.957 32 M CB 1.351 34.028 32.600 0.129 0.000 1.646 32 M HN 0.421 nan 8.290 nan 0.000 0.434 33 L N 5.655 127.014 121.223 0.226 0.000 2.259 33 L HA 0.411 4.751 4.340 -0.000 0.000 0.288 33 L C -1.579 175.420 176.870 0.215 0.000 1.051 33 L CA -0.030 54.919 54.840 0.181 0.000 0.824 33 L CB 0.618 42.757 42.059 0.133 0.000 1.206 33 L HN 0.708 nan 8.230 nan 0.000 0.429 34 F N 4.824 124.791 119.950 0.028 0.000 2.427 34 F HA 0.428 4.955 4.527 -0.000 0.000 0.346 34 F C 0.627 176.430 175.800 0.004 0.000 1.120 34 F CA -0.676 57.328 58.000 0.007 0.000 1.033 34 F CB 1.084 40.074 39.000 -0.017 0.000 1.126 34 F HN 0.432 nan 8.300 nan 0.000 0.462 35 R N 4.679 124.940 120.500 -0.399 0.000 2.490 35 R HA 0.157 4.497 4.340 -0.000 0.000 0.280 35 R C 0.954 177.075 176.300 -0.298 0.000 1.077 35 R CA -0.146 55.786 56.100 -0.280 0.000 1.065 35 R CB 0.851 30.989 30.300 -0.270 0.000 1.003 35 R HN 0.794 nan 8.270 nan 0.000 0.470 36 K N 2.840 123.180 120.400 -0.101 0.000 2.439 36 K HA 0.028 4.347 4.320 -0.000 0.000 0.197 36 K C -1.649 174.913 176.600 -0.063 0.000 1.041 36 K CA -0.118 56.150 56.287 -0.031 0.000 0.970 36 K CB -0.542 31.958 32.500 0.001 0.000 0.773 36 K HN 0.521 nan 8.250 nan 0.000 0.479 37 P HA -0.139 nan 4.420 nan 0.000 0.272 37 P C -0.490 176.686 177.300 -0.207 0.000 1.194 37 P CA 0.438 63.470 63.100 -0.114 0.000 0.777 37 P CB 0.497 32.134 31.700 -0.105 0.000 0.814 38 Q N 1.882 121.568 119.800 -0.191 0.000 2.681 38 Q HA 0.161 4.501 4.340 -0.000 0.000 0.222 38 Q C -0.154 175.486 176.000 -0.600 0.000 1.258 38 Q CA -0.064 55.526 55.803 -0.355 0.000 1.014 38 Q CB -0.124 28.693 28.738 0.131 0.000 1.384 38 Q HN 0.060 nan 8.270 nan 0.000 0.570 39 E N -0.619 119.028 120.200 -0.921 0.000 2.408 39 E HA 0.300 4.650 4.350 -0.000 0.000 0.275 39 E C -0.481 175.839 176.600 -0.467 0.000 0.935 39 E CA -0.961 55.141 56.400 -0.498 0.000 0.775 39 E CB 0.784 30.378 29.700 -0.178 0.000 1.277 39 E HN -0.400 nan 8.360 nan 0.000 0.455 40 L N 3.041 124.251 121.223 -0.022 0.000 2.559 40 L HA -0.068 4.272 4.340 -0.000 0.000 0.282 40 L C -0.500 176.399 176.870 0.048 0.000 1.232 40 L CA 0.573 55.486 54.840 0.122 0.000 0.885 40 L CB 0.417 42.589 42.059 0.189 0.000 1.131 40 L HN 0.216 nan 8.230 nan 0.000 0.498 41 L N 3.897 125.168 121.223 0.080 0.000 2.588 41 L HA 0.358 4.698 4.340 -0.000 0.000 0.194 41 L C 0.234 177.170 176.870 0.110 0.000 1.070 41 L CA -0.222 54.654 54.840 0.060 0.000 0.852 41 L CB 0.665 42.731 42.059 0.012 0.000 1.199 41 L HN 0.303 nan 8.230 nan 0.000 0.486 42 c N -1.500 117.183 118.600 0.138 0.000 3.293 42 c HA 0.769 5.339 4.570 -0.000 0.000 0.362 42 c C 0.109 174.319 174.090 0.200 0.000 1.539 42 c CA -0.377 56.040 56.329 0.147 0.000 1.201 42 c CB 1.146 43.704 42.510 0.079 0.000 1.770 42 c HN 0.529 nan 8.230 nan 0.000 0.440 43 G N -0.328 108.583 108.800 0.185 0.000 2.685 43 G HA2 0.950 4.910 3.960 -0.000 0.000 0.298 43 G HA3 0.950 4.910 3.960 -0.000 0.000 0.298 43 G C -1.036 173.973 174.900 0.182 0.000 1.277 43 G CA 0.302 45.532 45.100 0.216 0.000 0.986 43 G HN 1.568 nan 8.290 nan 0.000 0.487 44 A N -0.675 122.267 122.820 0.203 0.000 2.493 44 A HA 0.901 5.221 4.320 -0.000 0.000 0.300 44 A C -0.656 177.062 177.584 0.223 0.000 1.152 44 A CA 0.070 52.223 52.037 0.194 0.000 0.643 44 A CB 1.052 20.161 19.000 0.181 0.000 1.316 44 A HN 2.037 nan 8.150 nan 0.000 0.469 45 S N -0.649 115.184 115.700 0.223 0.000 2.548 45 S HA 0.616 5.086 4.470 -0.000 0.000 0.276 45 S C -1.200 173.540 174.600 0.233 0.000 1.129 45 S CA -0.523 57.831 58.200 0.256 0.000 0.931 45 S CB 1.331 64.664 63.200 0.221 0.000 1.068 45 S HN 1.575 nan 8.310 nan 0.000 0.480 46 L N 3.574 124.951 121.223 0.258 0.000 2.361 46 L HA 0.470 4.810 4.340 -0.000 0.000 0.278 46 L C 0.807 177.790 176.870 0.189 0.000 1.113 46 L CA -0.177 54.792 54.840 0.215 0.000 0.849 46 L CB 0.294 42.475 42.059 0.203 0.000 1.155 46 L HN 0.862 nan 8.230 nan 0.000 0.452 47 I N 0.874 121.552 120.570 0.181 0.000 4.057 47 I HA 0.347 4.517 4.170 -0.000 0.000 0.334 47 I C 0.357 176.549 176.117 0.126 0.000 1.308 47 I CA 0.283 61.665 61.300 0.137 0.000 1.125 47 I CB -0.094 37.985 38.000 0.132 0.000 1.034 47 I HN 0.623 nan 8.210 nan 0.000 0.401 48 S N 0.659 116.448 115.700 0.148 0.000 2.683 48 S HA 0.170 4.640 4.470 -0.000 0.000 0.269 48 S C -0.320 174.328 174.600 0.081 0.000 1.165 48 S CA -0.034 58.235 58.200 0.116 0.000 0.840 48 S CB 0.927 64.248 63.200 0.202 0.000 1.169 48 S HN 0.244 nan 8.310 nan 0.000 0.490 49 D N -0.156 120.270 120.400 0.044 0.000 2.371 49 D HA 0.044 4.684 4.640 -0.000 0.000 0.234 49 D C 1.071 177.358 176.300 -0.021 0.000 1.049 49 D CA 0.590 54.599 54.000 0.014 0.000 0.907 49 D CB -0.320 40.482 40.800 0.003 0.000 0.891 49 D HN 0.722 nan 8.370 nan 0.000 0.531 50 R N -2.092 118.381 120.500 -0.045 0.000 2.495 50 R HA 0.151 4.491 4.340 -0.000 0.000 0.299 50 R C -0.952 175.151 176.300 -0.329 0.000 0.902 50 R CA -0.645 55.331 56.100 -0.208 0.000 1.103 50 R CB -0.436 29.670 30.300 -0.323 0.000 1.750 50 R HN 0.036 nan 8.270 nan 0.000 0.480 51 W N 1.767 123.099 121.300 0.054 0.000 2.417 51 W HA 0.565 5.225 4.660 -0.000 0.000 0.315 51 W C -0.466 176.102 176.519 0.082 0.000 1.045 51 W CA -0.830 56.556 57.345 0.067 0.000 1.221 51 W CB 2.089 31.580 29.460 0.052 0.000 1.309 51 W HN -0.284 nan 8.180 nan 0.000 0.453 52 V N 5.436 125.544 119.914 0.323 0.000 2.435 52 V HA 0.366 4.486 4.120 -0.000 0.000 0.290 52 V C -0.380 175.880 176.094 0.277 0.000 1.030 52 V CA -0.974 61.475 62.300 0.249 0.000 0.881 52 V CB 1.232 33.165 31.823 0.183 0.000 0.983 52 V HN 0.348 nan 8.190 nan 0.000 0.445 53 L N 5.182 126.547 121.223 0.237 0.000 2.334 53 L HA 0.890 5.230 4.340 -0.000 0.000 0.275 53 L C 0.080 177.067 176.870 0.194 0.000 1.036 53 L CA 0.940 55.915 54.840 0.225 0.000 0.807 53 L CB 1.939 44.119 42.059 0.201 0.000 1.231 53 L HN 0.862 nan 8.230 nan 0.000 0.438 54 T N 2.082 116.741 114.554 0.176 0.000 2.739 54 T HA 0.676 5.026 4.350 -0.000 0.000 0.303 54 T C -1.240 173.502 174.700 0.069 0.000 1.389 54 T CA -0.257 61.914 62.100 0.118 0.000 1.001 54 T CB 1.214 70.136 68.868 0.090 0.000 1.436 54 T HN 0.769 nan 8.240 nan 0.000 0.500 55 A N 0.614 123.429 122.820 -0.008 0.000 2.320 55 A HA 0.717 5.037 4.320 -0.000 0.000 0.287 55 A C 1.558 178.997 177.584 -0.240 0.000 1.181 55 A CA 0.095 52.082 52.037 -0.084 0.000 0.831 55 A CB 0.005 18.952 19.000 -0.088 0.000 1.102 55 A HN 1.154 nan 8.150 nan 0.000 0.513 56 A N 2.114 124.769 122.820 -0.274 0.000 1.896 56 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 56 A C 1.863 179.171 177.584 -0.461 0.000 1.206 56 A CA 2.141 53.862 52.037 -0.527 0.000 0.647 56 A CB -1.264 17.010 19.000 -1.209 0.000 0.828 56 A HN 1.180 nan 8.150 nan 0.000 0.455 57 H N -1.594 117.356 119.070 -0.201 0.000 2.560 57 H HA -0.079 4.477 4.556 -0.000 0.000 0.283 57 H C 1.845 177.189 175.328 0.028 0.000 1.028 57 H CA 1.302 57.384 56.048 0.057 0.000 1.221 57 H CB -0.894 28.989 29.762 0.202 0.000 1.363 57 H HN 0.456 nan 8.280 nan 0.000 0.594 58 c N 1.009 119.340 118.600 -0.447 0.000 2.464 58 c HA 0.200 4.770 4.570 -0.000 0.000 0.278 58 c C 1.534 175.573 174.090 -0.086 0.000 1.375 58 c CA -0.137 56.055 56.329 -0.227 0.000 1.761 58 c CB -0.574 41.806 42.510 -0.217 0.000 1.944 58 c HN 0.344 nan 8.230 nan 0.000 0.509 59 L N 0.140 121.306 121.223 -0.094 0.000 2.331 59 L HA 0.462 4.802 4.340 -0.000 0.000 0.268 59 L C 0.621 177.465 176.870 -0.043 0.000 1.015 59 L CA -0.167 54.642 54.840 -0.053 0.000 0.807 59 L CB 0.978 43.010 42.059 -0.045 0.000 1.293 59 L HN 0.095 nan 8.230 nan 0.000 0.451 60 T N -1.365 113.176 114.554 -0.021 0.000 2.912 60 T HA 0.129 4.479 4.350 -0.000 0.000 0.280 60 T C 1.204 175.891 174.700 -0.023 0.000 0.989 60 T CA -1.066 61.021 62.100 -0.022 0.000 0.995 60 T CB 0.843 69.699 68.868 -0.020 0.000 1.077 60 T HN -0.117 nan 8.240 nan 0.000 0.531 61 V N 0.508 120.404 119.914 -0.029 0.000 2.828 61 V HA -0.087 4.033 4.120 -0.000 0.000 0.260 61 V C 0.717 176.800 176.094 -0.018 0.000 1.101 61 V CA 0.894 63.178 62.300 -0.027 0.000 1.123 61 V CB -1.189 30.610 31.823 -0.040 0.000 0.704 61 V HN 0.154 nan 8.190 nan 0.000 0.493 62 D N 0.516 120.905 120.400 -0.017 0.000 2.323 62 D HA -0.051 4.589 4.640 -0.000 0.000 0.209 62 D C 1.418 177.711 176.300 -0.011 0.000 0.973 62 D CA 1.103 55.095 54.000 -0.013 0.000 0.874 62 D CB -0.011 40.781 40.800 -0.014 0.000 0.930 62 D HN 0.488 nan 8.370 nan 0.000 0.521 63 D N 0.355 120.747 120.400 -0.014 0.000 2.347 63 D HA 0.036 4.676 4.640 -0.000 0.000 0.215 63 D C 0.671 176.963 176.300 -0.014 0.000 0.976 63 D CA 0.475 54.464 54.000 -0.018 0.000 0.884 63 D CB 0.244 41.030 40.800 -0.023 0.000 0.915 63 D HN 0.279 nan 8.370 nan 0.000 0.526 64 L N -2.773 118.451 121.223 0.002 0.000 2.491 64 L HA 0.594 4.934 4.340 -0.000 0.000 0.254 64 L C -1.208 175.692 176.870 0.050 0.000 1.048 64 L CA -1.145 53.709 54.840 0.023 0.000 0.855 64 L CB 1.552 43.625 42.059 0.023 0.000 1.466 64 L HN -0.332 nan 8.230 nan 0.000 0.409 65 L N 0.770 122.052 121.223 0.099 0.000 2.370 65 L HA 0.799 5.139 4.340 -0.000 0.000 0.266 65 L C -1.025 175.919 176.870 0.124 0.000 1.002 65 L CA -1.075 53.828 54.840 0.106 0.000 0.818 65 L CB 2.417 44.561 42.059 0.141 0.000 1.325 65 L HN 0.450 nan 8.230 nan 0.000 0.418 66 V N 2.759 122.721 119.914 0.081 0.000 2.417 66 V HA 0.496 4.616 4.120 -0.000 0.000 0.291 66 V C -0.331 175.795 176.094 0.055 0.000 1.024 66 V CA -0.512 61.839 62.300 0.085 0.000 0.861 66 V CB 1.829 33.696 31.823 0.073 0.000 0.985 66 V HN 0.666 nan 8.190 nan 0.000 0.436 67 R N 4.956 125.485 120.500 0.049 0.000 2.437 67 R HA 0.756 5.096 4.340 -0.000 0.000 0.310 67 R C -1.436 174.892 176.300 0.047 0.000 0.955 67 R CA -0.575 55.523 56.100 -0.002 0.000 0.851 67 R CB 1.916 32.149 30.300 -0.113 0.000 1.161 67 R HN 0.533 nan 8.270 nan 0.000 0.446 68 I N 0.020 120.623 120.570 0.056 0.000 2.846 68 I HA 0.506 4.676 4.170 -0.000 0.000 0.307 68 I C 1.093 177.261 176.117 0.085 0.000 1.053 68 I CA -0.435 60.923 61.300 0.097 0.000 1.050 68 I CB 2.126 40.188 38.000 0.103 0.000 1.239 68 I HN 0.780 nan 8.210 nan 0.000 0.439 69 G N 1.825 110.696 108.800 0.117 0.000 2.143 69 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.249 69 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.249 69 G C 0.257 175.197 174.900 0.067 0.000 0.981 69 G CA -0.119 45.044 45.100 0.106 0.000 0.665 69 G HN 0.558 nan 8.290 nan 0.000 0.528 70 K N -1.137 119.322 120.400 0.097 0.000 2.098 70 K HA 0.621 4.941 4.320 -0.000 0.000 0.244 70 K C 0.898 177.663 176.600 0.275 0.000 1.014 70 K CA -0.412 55.912 56.287 0.062 0.000 0.917 70 K CB 1.028 33.447 32.500 -0.135 0.000 1.072 70 K HN 0.300 nan 8.250 nan 0.000 0.477 71 H N -0.837 118.285 119.070 0.088 0.000 1.874 71 H HA 0.033 4.589 4.556 -0.000 0.000 0.163 71 H C -0.047 175.393 175.328 0.186 0.000 0.956 71 H CA 0.030 56.204 56.048 0.210 0.000 0.967 71 H CB 0.582 30.371 29.762 0.046 0.000 0.950 71 H HN 0.523 nan 8.280 nan 0.000 0.345 72 S N 1.533 117.318 115.700 0.141 0.000 2.549 72 S HA 0.080 4.550 4.470 -0.000 0.000 0.283 72 S C 1.384 175.870 174.600 -0.191 0.000 1.320 72 S CA -0.259 57.950 58.200 0.016 0.000 1.058 72 S CB 1.042 64.236 63.200 -0.011 0.000 0.882 72 S HN 0.507 nan 8.310 nan 0.000 0.498 73 R N 1.956 122.337 120.500 -0.198 0.000 2.096 73 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 73 R C 1.540 177.631 176.300 -0.348 0.000 1.127 73 R CA 2.158 57.997 56.100 -0.435 0.000 0.968 73 R CB -0.452 29.784 30.300 -0.107 0.000 0.861 73 R HN 0.899 nan 8.270 nan 0.000 0.440 74 T N -1.466 112.982 114.554 -0.177 0.000 3.019 74 T HA 0.110 4.460 4.350 -0.000 0.000 0.247 74 T C 1.247 175.886 174.700 -0.102 0.000 0.992 74 T CA -0.531 61.502 62.100 -0.112 0.000 1.036 74 T CB 0.038 68.888 68.868 -0.029 0.000 1.063 74 T HN -0.147 nan 8.240 nan 0.000 0.476 75 R N 1.453 121.904 120.500 -0.083 0.000 2.570 75 R HA 0.098 4.438 4.340 -0.000 0.000 0.277 75 R C 0.506 176.777 176.300 -0.049 0.000 1.039 75 R CA -0.399 55.670 56.100 -0.052 0.000 1.065 75 R CB 0.613 30.881 30.300 -0.054 0.000 0.964 75 R HN -0.028 nan 8.270 nan 0.000 0.428 76 Y N 4.502 124.723 120.300 -0.131 0.000 2.414 76 Y HA -0.036 4.514 4.550 -0.000 0.000 0.421 76 Y C 0.908 176.739 175.900 -0.114 0.000 1.365 76 Y CA -0.263 57.753 58.100 -0.141 0.000 1.949 76 Y CB 0.564 38.953 38.460 -0.119 0.000 1.747 76 Y HN -0.011 nan 8.280 nan 0.000 0.649 77 R N -0.599 119.289 120.500 -1.021 0.000 3.709 77 R HA 0.062 4.402 4.340 -0.000 0.000 0.111 77 R C 1.038 177.157 176.300 -0.302 0.000 0.726 77 R CA -0.255 55.406 56.100 -0.731 0.000 1.576 77 R CB -0.332 29.688 30.300 -0.468 0.000 1.644 77 R HN 0.074 nan 8.270 nan 0.000 0.456 78 K N 1.677 121.931 120.400 -0.244 0.000 2.280 78 K HA -0.022 4.298 4.320 -0.000 0.000 0.202 78 K C 1.860 178.396 176.600 -0.107 0.000 1.047 78 K CA 0.222 56.423 56.287 -0.143 0.000 0.942 78 K CB 0.158 32.578 32.500 -0.134 0.000 0.739 78 K HN 0.406 nan 8.250 nan 0.000 0.457 79 V N -3.404 116.414 119.914 -0.160 0.000 3.431 79 V HA 0.162 4.282 4.120 -0.000 0.000 0.255 79 V C 0.516 176.582 176.094 -0.046 0.000 1.403 79 V CA -0.518 61.722 62.300 -0.100 0.000 1.101 79 V CB -0.098 31.548 31.823 -0.294 0.000 0.891 79 V HN 0.080 nan 8.190 nan 0.000 0.446 80 E N 2.087 122.236 120.200 -0.085 0.000 2.414 80 E HA 0.223 4.573 4.350 -0.000 0.000 0.263 80 E C -0.598 176.033 176.600 0.053 0.000 1.000 80 E CA -0.027 56.366 56.400 -0.012 0.000 0.914 80 E CB 0.439 30.136 29.700 -0.007 0.000 0.948 80 E HN 0.240 nan 8.360 nan 0.000 0.444 81 K N 4.557 124.988 120.400 0.052 0.000 2.545 81 K HA 0.391 4.711 4.320 -0.000 0.000 0.252 81 K C -0.778 175.842 176.600 0.034 0.000 0.948 81 K CA -0.581 55.737 56.287 0.052 0.000 0.827 81 K CB 1.119 33.649 32.500 0.050 0.000 1.128 81 K HN 0.520 nan 8.250 nan 0.000 0.429 82 I N 0.732 121.313 120.570 0.020 0.000 2.488 82 I HA 0.361 4.531 4.170 -0.000 0.000 0.299 82 I C 0.483 176.599 176.117 -0.002 0.000 0.984 82 I CA -0.518 60.777 61.300 -0.009 0.000 1.250 82 I CB 1.808 39.778 38.000 -0.050 0.000 1.389 82 I HN 0.347 nan 8.210 nan 0.000 0.488 83 S N 5.182 120.884 115.700 0.002 0.000 2.556 83 S HA 0.667 5.137 4.470 -0.000 0.000 0.271 83 S C -0.679 173.922 174.600 0.001 0.000 1.135 83 S CA -0.762 57.438 58.200 0.000 0.000 0.858 83 S CB 1.486 64.688 63.200 0.004 0.000 1.114 83 S HN 0.473 nan 8.310 nan 0.000 0.468 84 M N 2.873 122.467 119.600 -0.010 0.000 2.649 84 M HA 0.555 5.035 4.480 -0.000 0.000 0.294 84 M C -0.856 175.431 176.300 -0.023 0.000 1.206 84 M CA -0.727 54.566 55.300 -0.011 0.000 0.928 84 M CB 0.854 33.444 32.600 -0.017 0.000 1.571 84 M HN 0.420 nan 8.290 nan 0.000 0.501 85 L N 0.168 121.376 121.223 -0.025 0.000 2.334 85 L HA 0.309 4.649 4.340 -0.000 0.000 0.272 85 L C 0.202 177.037 176.870 -0.059 0.000 1.020 85 L CA -0.263 54.552 54.840 -0.043 0.000 0.812 85 L CB 1.629 43.669 42.059 -0.031 0.000 1.264 85 L HN 0.728 nan 8.230 nan 0.000 0.439 86 D N 0.236 120.586 120.400 -0.085 0.000 2.470 86 D HA 0.121 4.761 4.640 -0.000 0.000 0.238 86 D C -0.221 176.017 176.300 -0.104 0.000 1.054 86 D CA 0.741 54.690 54.000 -0.084 0.000 0.896 86 D CB 0.781 41.524 40.800 -0.094 0.000 1.118 86 D HN 0.272 nan 8.370 nan 0.000 0.497 87 K N -0.290 120.024 120.400 -0.143 0.000 2.542 87 K HA 0.519 4.839 4.320 -0.000 0.000 0.259 87 K C -1.309 175.119 176.600 -0.287 0.000 0.932 87 K CA -0.305 55.815 56.287 -0.278 0.000 0.820 87 K CB 2.641 34.899 32.500 -0.403 0.000 1.345 87 K HN -0.118 nan 8.250 nan 0.000 0.432 88 I N 3.808 124.164 120.570 -0.355 0.000 2.382 88 I HA 0.293 4.463 4.170 -0.000 0.000 0.285 88 I C -1.096 174.874 176.117 -0.244 0.000 1.007 88 I CA -0.778 60.418 61.300 -0.174 0.000 1.142 88 I CB 0.812 38.769 38.000 -0.071 0.000 1.289 88 I HN 0.506 nan 8.210 nan 0.000 0.453 89 Y N 6.874 127.297 120.300 0.204 0.000 2.593 89 Y HA 0.483 5.033 4.550 -0.000 0.000 0.331 89 Y C 0.233 176.351 175.900 0.363 0.000 0.986 89 Y CA -0.611 57.629 58.100 0.233 0.000 1.262 89 Y CB 0.615 39.160 38.460 0.142 0.000 1.098 89 Y HN 0.370 nan 8.280 nan 0.000 0.506 90 I N 3.045 123.858 120.570 0.406 0.000 2.440 90 I HA 0.147 4.317 4.170 -0.000 0.000 0.294 90 I C 0.670 176.995 176.117 0.347 0.000 0.995 90 I CA -0.867 60.611 61.300 0.296 0.000 1.306 90 I CB 0.726 38.804 38.000 0.130 0.000 1.407 90 I HN 0.530 nan 8.210 nan 0.000 0.501 91 H N 7.441 126.474 119.070 -0.063 0.000 2.972 91 H HA 0.027 4.583 4.556 -0.000 0.000 0.343 91 H C -1.848 173.468 175.328 -0.020 0.000 1.054 91 H CA -0.695 55.112 56.048 -0.400 0.000 1.412 91 H CB 1.443 30.692 29.762 -0.855 0.000 1.385 91 H HN 0.348 nan 8.280 nan 0.000 0.600 92 P HA 0.044 nan 4.420 nan 0.000 0.224 92 P C 0.637 178.052 177.300 0.192 0.000 1.157 92 P CA 1.069 64.215 63.100 0.077 0.000 0.799 92 P CB 0.324 32.022 31.700 -0.002 0.000 0.809 93 R N -0.460 120.269 120.500 0.381 0.000 2.702 93 R HA 0.243 4.583 4.340 -0.000 0.000 0.314 93 R C -0.240 176.139 176.300 0.132 0.000 1.152 93 R CA -0.485 55.746 56.100 0.217 0.000 1.097 93 R CB -0.380 30.022 30.300 0.170 0.000 1.343 93 R HN 0.099 nan 8.270 nan 0.000 0.575 94 Y N 1.708 122.055 120.300 0.078 0.000 2.584 94 Y HA 0.076 4.626 4.550 -0.000 0.000 0.351 94 Y C -0.459 175.461 175.900 0.034 0.000 1.030 94 Y CA -2.043 56.072 58.100 0.025 0.000 1.332 94 Y CB -0.157 38.360 38.460 0.095 0.000 1.148 94 Y HN -0.226 nan 8.280 nan 0.000 0.528 95 N N 8.252 126.745 118.700 -0.345 0.000 2.482 95 N HA 0.013 4.753 4.740 -0.000 0.000 0.242 95 N C -0.223 174.909 175.510 -0.630 0.000 1.100 95 N CA -0.648 52.102 53.050 -0.499 0.000 0.946 95 N CB -0.069 38.215 38.487 -0.338 0.000 1.227 95 N HN 0.825 nan 8.380 nan 0.000 0.508 96 W N 3.775 124.593 121.300 -0.803 0.000 3.066 96 W HA 0.233 4.893 4.660 -0.000 0.000 0.442 96 W C 0.754 177.074 176.519 -0.332 0.000 0.820 96 W CA -0.720 56.248 57.345 -0.629 0.000 2.047 96 W CB -0.809 28.308 29.460 -0.571 0.000 0.980 96 W HN 0.552 nan 8.180 nan 0.000 0.825 97 E N 3.278 123.236 120.200 -0.404 0.000 2.358 97 E HA -0.361 3.989 4.350 -0.000 0.000 0.250 97 E C 1.188 177.587 176.600 -0.335 0.000 0.987 97 E CA 3.080 59.291 56.400 -0.315 0.000 1.029 97 E CB -0.382 29.146 29.700 -0.286 0.000 0.979 97 E HN 0.345 nan 8.360 nan 0.000 0.533 98 N N 0.318 118.806 118.700 -0.353 0.000 2.401 98 N HA 0.063 4.803 4.740 -0.000 0.000 0.264 98 N C -0.163 175.073 175.510 -0.457 0.000 1.238 98 N CA 0.001 52.774 53.050 -0.462 0.000 0.889 98 N CB 0.100 38.368 38.487 -0.364 0.000 1.196 98 N HN 0.436 nan 8.380 nan 0.000 0.511 99 L N -0.213 120.800 121.223 -0.351 0.000 3.739 99 L HA -0.227 4.113 4.340 -0.000 0.000 0.442 99 L C -0.403 176.439 176.870 -0.047 0.000 1.241 99 L CA 0.670 55.416 54.840 -0.157 0.000 0.819 99 L CB -1.224 40.734 42.059 -0.170 0.000 1.679 99 L HN 0.322 nan 8.230 nan 0.000 0.889 100 D N 1.705 122.042 120.400 -0.104 0.000 2.351 100 D HA 0.195 4.835 4.640 -0.000 0.000 0.251 100 D C 0.965 177.262 176.300 -0.004 0.000 1.137 100 D CA 0.033 53.996 54.000 -0.062 0.000 0.879 100 D CB 0.525 41.254 40.800 -0.118 0.000 1.181 100 D HN 0.237 nan 8.370 nan 0.000 0.448 101 R N 2.050 122.535 120.500 -0.025 0.000 3.531 101 R HA -0.221 4.119 4.340 -0.000 0.000 0.280 101 R C -0.558 175.779 176.300 0.062 0.000 1.130 101 R CA 0.528 56.549 56.100 -0.132 0.000 0.757 101 R CB -1.730 28.327 30.300 -0.404 0.000 1.218 101 R HN 0.425 nan 8.270 nan 0.000 0.454 102 D N 1.439 121.959 120.400 0.200 0.000 2.597 102 D HA 0.249 4.889 4.640 -0.000 0.000 0.228 102 D C -0.016 176.298 176.300 0.023 0.000 1.120 102 D CA 0.265 54.404 54.000 0.233 0.000 1.083 102 D CB 0.047 41.069 40.800 0.369 0.000 1.116 102 D HN 0.398 nan 8.370 nan 0.000 0.487 103 I N 0.726 121.228 120.570 -0.112 0.000 2.865 103 I HA 0.724 4.894 4.170 -0.000 0.000 0.302 103 I C -1.555 174.533 176.117 -0.049 0.000 1.140 103 I CA -0.761 60.505 61.300 -0.056 0.000 1.021 103 I CB 1.821 39.804 38.000 -0.028 0.000 1.233 103 I HN 0.253 nan 8.210 nan 0.000 0.427 104 A N 6.555 129.457 122.820 0.137 0.000 2.594 104 A HA 0.845 5.165 4.320 -0.000 0.000 0.291 104 A C -2.144 175.682 177.584 0.405 0.000 1.105 104 A CA -0.591 51.614 52.037 0.280 0.000 0.694 104 A CB 1.936 21.003 19.000 0.111 0.000 1.291 104 A HN 0.679 nan 8.150 nan 0.000 0.410 105 L N 0.285 121.778 121.223 0.451 0.000 2.388 105 L HA 0.725 5.065 4.340 -0.000 0.000 0.264 105 L C -1.589 175.552 176.870 0.453 0.000 0.998 105 L CA -0.681 54.408 54.840 0.414 0.000 0.817 105 L CB 2.119 44.338 42.059 0.266 0.000 1.338 105 L HN 0.692 nan 8.230 nan 0.000 0.414 106 L N 3.066 124.581 121.223 0.487 0.000 2.436 106 L HA 0.493 4.833 4.340 -0.000 0.000 0.268 106 L C -0.840 176.174 176.870 0.241 0.000 0.974 106 L CA -0.622 54.410 54.840 0.319 0.000 0.826 106 L CB 2.222 44.385 42.059 0.174 0.000 1.291 106 L HN 0.433 nan 8.230 nan 0.000 0.406 107 K N 3.600 123.983 120.400 -0.027 0.000 2.234 107 K HA 0.566 4.886 4.320 -0.000 0.000 0.277 107 K C -0.586 175.851 176.600 -0.273 0.000 1.038 107 K CA -0.549 55.438 56.287 -0.501 0.000 0.888 107 K CB 0.902 32.957 32.500 -0.740 0.000 1.091 107 K HN 0.508 nan 8.250 nan 0.000 0.467 108 L N 4.126 125.195 121.223 -0.256 0.000 2.483 108 L HA 0.035 4.375 4.340 -0.000 0.000 0.275 108 L C 1.737 178.522 176.870 -0.142 0.000 1.220 108 L CA 0.092 54.848 54.840 -0.140 0.000 0.833 108 L CB 0.422 42.420 42.059 -0.102 0.000 1.102 108 L HN 0.780 nan 8.230 nan 0.000 0.490 109 K N 1.270 121.617 120.400 -0.088 0.000 2.147 109 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 109 K C 0.668 177.223 176.600 -0.074 0.000 1.049 109 K CA 1.241 57.484 56.287 -0.074 0.000 0.936 109 K CB 0.259 32.730 32.500 -0.048 0.000 0.722 109 K HN 0.552 nan 8.250 nan 0.000 0.446 110 R N 0.309 120.768 120.500 -0.070 0.000 2.584 110 R HA 0.274 4.614 4.340 -0.000 0.000 0.276 110 R C -2.852 173.411 176.300 -0.060 0.000 1.046 110 R CA -1.885 54.179 56.100 -0.059 0.000 0.906 110 R CB 1.818 32.096 30.300 -0.037 0.000 1.215 110 R HN -0.169 nan 8.270 nan 0.000 0.449 111 P HA -0.067 nan 4.420 nan 0.000 0.261 111 P C -0.358 176.928 177.300 -0.024 0.000 1.173 111 P CA 0.189 63.259 63.100 -0.050 0.000 0.760 111 P CB 0.248 31.925 31.700 -0.038 0.000 0.783 112 I N 3.504 124.065 120.570 -0.015 0.000 2.638 112 I HA 0.053 4.223 4.170 -0.000 0.000 0.286 112 I C 0.796 176.922 176.117 0.015 0.000 1.088 112 I CA -0.956 60.348 61.300 0.007 0.000 1.397 112 I CB 0.446 38.459 38.000 0.022 0.000 1.414 112 I HN -0.195 nan 8.210 nan 0.000 0.566 113 E N 5.692 125.906 120.200 0.023 0.000 2.044 113 E HA 0.174 4.524 4.350 -0.000 0.000 0.282 113 E C 0.103 176.728 176.600 0.041 0.000 1.031 113 E CA -0.573 55.843 56.400 0.028 0.000 0.824 113 E CB 0.406 30.122 29.700 0.027 0.000 1.076 113 E HN -0.072 nan 8.360 nan 0.000 0.395 114 L N 3.290 124.538 121.223 0.042 0.000 2.483 114 L HA 0.124 4.464 4.340 -0.000 0.000 0.275 114 L C 0.597 177.507 176.870 0.066 0.000 1.220 114 L CA 0.232 55.108 54.840 0.061 0.000 0.833 114 L CB 0.551 42.643 42.059 0.055 0.000 1.102 114 L HN 0.651 nan 8.230 nan 0.000 0.490 115 S N -0.929 114.817 115.700 0.076 0.000 2.727 115 S HA 0.256 4.726 4.470 -0.000 0.000 0.278 115 S C -0.002 174.570 174.600 -0.047 0.000 1.186 115 S CA -0.819 57.398 58.200 0.029 0.000 0.836 115 S CB 1.261 64.493 63.200 0.054 0.000 1.186 115 S HN 0.552 nan 8.310 nan 0.000 0.499 116 D N 0.028 120.299 120.400 -0.215 0.000 2.221 116 D HA -0.012 4.628 4.640 -0.000 0.000 0.204 116 D C 0.605 176.565 176.300 -0.567 0.000 0.982 116 D CA 1.747 55.467 54.000 -0.466 0.000 0.857 116 D CB -0.343 40.017 40.800 -0.733 0.000 0.934 116 D HN 0.584 nan 8.370 nan 0.000 0.475 117 Y N -0.706 119.575 120.300 -0.032 0.000 2.458 117 Y HA 0.377 4.927 4.550 -0.000 0.000 0.256 117 Y C 0.393 176.283 175.900 -0.017 0.000 1.159 117 Y CA -0.226 57.846 58.100 -0.047 0.000 1.261 117 Y CB 0.530 38.965 38.460 -0.041 0.000 1.119 117 Y HN -0.143 nan 8.280 nan 0.000 0.524 118 I N 0.420 121.057 120.570 0.111 0.000 2.493 118 I HA 0.282 4.452 4.170 -0.000 0.000 0.279 118 I C -1.190 175.033 176.117 0.176 0.000 1.045 118 I CA -0.441 60.936 61.300 0.127 0.000 1.106 118 I CB 1.146 39.216 38.000 0.116 0.000 1.216 118 I HN 0.024 nan 8.210 nan 0.000 0.459 119 H N 6.701 125.812 119.070 0.069 0.000 2.894 119 H HA 0.526 5.081 4.556 -0.000 0.000 0.367 119 H C -2.850 172.649 175.328 0.285 0.000 1.144 119 H CA -1.515 54.612 56.048 0.131 0.000 1.180 119 H CB 3.079 32.896 29.762 0.092 0.000 1.758 119 H HN 0.196 nan 8.280 nan 0.000 0.541 120 P HA 0.133 nan 4.420 nan 0.000 0.277 120 P C -0.841 176.584 177.300 0.208 0.000 1.240 120 P CA -0.494 62.691 63.100 0.143 0.000 0.798 120 P CB 1.046 32.735 31.700 -0.019 0.000 0.979 121 V N 0.307 120.235 119.914 0.023 0.000 2.716 121 V HA 0.339 4.459 4.120 -0.000 0.000 0.304 121 V C 0.314 176.278 176.094 -0.217 0.000 1.053 121 V CA -0.555 61.536 62.300 -0.348 0.000 0.984 121 V CB 1.000 32.426 31.823 -0.661 0.000 1.021 121 V HN 0.599 nan 8.190 nan 0.000 0.467 122 C N 3.430 122.534 119.300 -0.326 0.000 2.466 122 C HA 0.558 5.018 4.460 -0.000 0.000 0.379 122 C C 0.361 175.269 174.990 -0.137 0.000 1.251 122 C CA -0.585 58.235 59.018 -0.330 0.000 2.263 122 C CB 0.067 27.298 27.740 -0.848 0.000 2.511 122 C HN 0.727 nan 8.230 nan 0.000 0.573 123 L N 3.443 124.697 121.223 0.051 0.000 2.325 123 L HA 0.362 4.702 4.340 -0.000 0.000 0.279 123 L C -2.181 174.931 176.870 0.403 0.000 1.054 123 L CA -1.519 53.440 54.840 0.198 0.000 0.804 123 L CB 1.016 43.162 42.059 0.145 0.000 1.200 123 L HN 0.346 nan 8.230 nan 0.000 0.436 124 P HA 0.053 nan 4.420 nan 0.000 0.267 124 P C -1.474 175.979 177.300 0.255 0.000 1.205 124 P CA -0.228 63.014 63.100 0.237 0.000 0.765 124 P CB 0.367 32.159 31.700 0.153 0.000 0.828 125 D N 0.578 121.018 120.400 0.067 0.000 2.277 125 D HA 0.227 4.867 4.640 -0.000 0.000 0.250 125 D C 1.150 177.407 176.300 -0.072 0.000 1.032 125 D CA -0.962 53.115 54.000 0.127 0.000 0.947 125 D CB 1.116 41.955 40.800 0.065 0.000 1.159 125 D HN 0.124 nan 8.370 nan 0.000 0.460 126 K N 0.070 120.500 120.400 0.050 0.000 2.052 126 K HA -0.391 3.929 4.320 -0.000 0.000 0.215 126 K C 1.910 178.338 176.600 -0.286 0.000 1.053 126 K CA 1.927 58.087 56.287 -0.212 0.000 0.934 126 K CB -0.098 32.463 32.500 0.102 0.000 0.717 126 K HN 0.650 nan 8.250 nan 0.000 0.450 127 Q N 0.323 120.028 119.800 -0.159 0.000 2.077 127 Q HA -0.116 4.224 4.340 -0.000 0.000 0.206 127 Q C -0.242 175.626 176.000 -0.221 0.000 0.989 127 Q CA 1.789 57.499 55.803 -0.154 0.000 0.853 127 Q CB -0.286 28.389 28.738 -0.105 0.000 0.907 127 Q HN 0.305 nan 8.270 nan 0.000 0.418 128 T N 1.788 116.167 114.554 -0.292 0.000 2.817 128 T HA 0.234 4.584 4.350 -0.000 0.000 0.295 128 T C 0.752 175.235 174.700 -0.361 0.000 0.958 128 T CA 0.510 62.384 62.100 -0.378 0.000 1.157 128 T CB 0.661 69.141 68.868 -0.647 0.000 0.898 128 T HN 0.481 nan 8.240 nan 0.000 0.536 129 L N 0.362 121.602 121.223 0.027 0.000 2.614 129 L HA -0.196 4.144 4.340 -0.000 0.000 0.457 129 L C -0.180 176.810 176.870 0.200 0.000 0.720 129 L CA 0.332 55.267 54.840 0.158 0.000 2.903 129 L CB -0.801 41.251 42.059 -0.012 0.000 0.873 129 L HN 0.142 nan 8.230 nan 0.000 0.686 130 L N 2.760 123.982 121.223 -0.002 0.000 2.395 130 L HA 0.206 4.546 4.340 -0.000 0.000 0.268 130 L C -0.261 176.559 176.870 -0.083 0.000 1.223 130 L CA -0.360 54.420 54.840 -0.100 0.000 1.093 130 L CB -0.382 41.556 42.059 -0.202 0.000 1.349 130 L HN -0.298 nan 8.230 nan 0.000 0.427 131 H N 2.564 121.466 119.070 -0.281 0.000 2.744 131 H HA 0.493 5.049 4.556 -0.000 0.000 0.339 131 H C -0.465 174.547 175.328 -0.528 0.000 1.004 131 H CA -1.110 54.624 56.048 -0.523 0.000 1.257 131 H CB 1.631 30.782 29.762 -1.018 0.000 1.552 131 H HN 0.472 nan 8.280 nan 0.000 0.522 132 A N 2.580 125.403 122.820 0.004 0.000 2.561 132 A HA 0.431 4.751 4.320 -0.000 0.000 0.234 132 A C 1.541 178.994 177.584 -0.218 0.000 1.055 132 A CA 1.226 53.216 52.037 -0.077 0.000 0.756 132 A CB -0.649 18.322 19.000 -0.048 0.000 0.986 132 A HN 1.597 nan 8.150 nan 0.000 0.505 133 G N 0.955 109.645 108.800 -0.182 0.000 2.493 133 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.206 133 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.206 133 G C 0.080 174.975 174.900 -0.008 0.000 1.109 133 G CA 0.004 44.998 45.100 -0.177 0.000 0.689 133 G HN 0.758 nan 8.290 nan 0.000 0.516 134 F N 3.068 122.899 119.950 -0.197 0.000 2.529 134 F HA 0.532 5.059 4.527 -0.000 0.000 0.365 134 F C 1.154 176.914 175.800 -0.066 0.000 1.102 134 F CA -0.522 57.394 58.000 -0.141 0.000 1.271 134 F CB 0.668 39.585 39.000 -0.138 0.000 1.120 134 F HN 0.084 nan 8.300 nan 0.000 0.579 135 K N 1.400 121.874 120.400 0.123 0.000 2.098 135 K HA 0.696 5.016 4.320 -0.000 0.000 0.261 135 K C 0.396 176.980 176.600 -0.027 0.000 0.987 135 K CA -0.621 55.693 56.287 0.044 0.000 0.916 135 K CB 1.591 34.101 32.500 0.017 0.000 1.039 135 K HN 0.808 nan 8.250 nan 0.000 0.455 136 G N 0.737 109.432 108.800 -0.175 0.000 2.816 136 G HA2 0.506 4.466 3.960 -0.000 0.000 0.288 136 G HA3 0.506 4.466 3.960 -0.000 0.000 0.288 136 G C -1.458 173.114 174.900 -0.548 0.000 1.334 136 G CA -0.696 44.079 45.100 -0.542 0.000 0.978 136 G HN 0.480 nan 8.290 nan 0.000 0.493 137 R N -0.376 119.836 120.500 -0.480 0.000 2.437 137 R HA 0.612 4.952 4.340 -0.000 0.000 0.310 137 R C -1.361 174.820 176.300 -0.199 0.000 0.955 137 R CA -0.392 55.586 56.100 -0.203 0.000 0.851 137 R CB 1.761 32.099 30.300 0.062 0.000 1.161 137 R HN 0.302 nan 8.270 nan 0.000 0.446 138 V N 3.494 123.360 119.914 -0.080 0.000 2.487 138 V HA 0.510 4.630 4.120 -0.000 0.000 0.298 138 V C -0.274 175.827 176.094 0.012 0.000 1.028 138 V CA -0.728 61.602 62.300 0.051 0.000 0.860 138 V CB 1.686 33.614 31.823 0.175 0.000 0.991 138 V HN 0.987 nan 8.190 nan 0.000 0.427 139 T N 0.670 115.218 114.554 -0.009 0.000 2.903 139 T HA 0.967 5.317 4.350 -0.000 0.000 0.299 139 T C -0.192 174.387 174.700 -0.202 0.000 1.093 139 T CA -0.321 61.703 62.100 -0.128 0.000 1.002 139 T CB 2.198 70.958 68.868 -0.179 0.000 1.127 139 T HN 1.465 nan 8.240 nan 0.000 0.488 140 G N -0.040 108.540 108.800 -0.368 0.000 2.338 140 G HA2 0.401 4.361 3.960 -0.000 0.000 0.295 140 G HA3 0.401 4.361 3.960 -0.000 0.000 0.295 140 G C -1.325 173.285 174.900 -0.483 0.000 1.461 140 G CA -0.886 43.947 45.100 -0.444 0.000 0.817 140 G HN 0.674 nan 8.290 nan 0.000 0.556 141 W N 1.340 122.660 121.300 0.032 0.000 3.086 141 W HA 0.431 5.091 4.660 -0.000 0.000 0.436 141 W C 0.910 177.447 176.519 0.030 0.000 0.939 141 W CA -0.274 57.081 57.345 0.016 0.000 2.108 141 W CB 0.728 30.203 29.460 0.026 0.000 1.093 141 W HN 0.765 nan 8.180 nan 0.000 0.783 142 G N 0.879 109.757 108.800 0.130 0.000 2.504 142 G HA2 0.008 3.968 3.960 -0.000 0.000 0.288 142 G HA3 0.008 3.968 3.960 -0.000 0.000 0.288 142 G C -0.224 174.705 174.900 0.049 0.000 1.182 142 G CA -0.818 44.347 45.100 0.109 0.000 0.894 142 G HN -0.362 nan 8.290 nan 0.000 0.521 143 N N -0.287 118.427 118.700 0.023 0.000 2.294 143 N HA -0.019 4.721 4.740 -0.000 0.000 0.248 143 N C 0.819 176.296 175.510 -0.056 0.000 1.242 143 N CA 0.095 53.106 53.050 -0.065 0.000 0.848 143 N CB 0.867 39.292 38.487 -0.103 0.000 1.084 143 N HN -0.052 nan 8.380 nan 0.000 0.457 144 R N 1.223 121.669 120.500 -0.090 0.000 2.393 144 R HA 0.229 4.569 4.340 -0.000 0.000 0.244 144 R C 0.106 176.363 176.300 -0.072 0.000 0.920 144 R CA 0.165 56.226 56.100 -0.065 0.000 1.076 144 R CB 0.515 30.779 30.300 -0.060 0.000 1.119 144 R HN 0.368 nan 8.270 nan 0.000 0.524 145 R N -0.830 119.609 120.500 -0.102 0.000 2.707 145 R HA 0.122 4.462 4.340 -0.000 0.000 0.272 145 R C -0.064 176.191 176.300 -0.075 0.000 1.011 145 R CA -0.566 55.480 56.100 -0.090 0.000 0.893 145 R CB 1.651 31.878 30.300 -0.122 0.000 1.233 145 R HN -0.018 nan 8.270 nan 0.000 0.464 146 E N 0.251 120.434 120.200 -0.028 0.000 2.230 146 E HA -0.009 4.341 4.350 -0.000 0.000 0.192 146 E C -0.421 176.207 176.600 0.046 0.000 0.987 146 E CA 0.880 57.289 56.400 0.016 0.000 0.841 146 E CB 0.489 30.206 29.700 0.028 0.000 0.783 146 E HN 0.567 nan 8.360 nan 0.000 0.481 147 T N -0.047 114.520 114.554 0.021 0.000 2.797 147 T HA 0.184 4.534 4.350 -0.000 0.000 0.279 147 T C -0.464 174.254 174.700 0.030 0.000 0.991 147 T CA -0.864 61.286 62.100 0.083 0.000 0.979 147 T CB 0.323 69.237 68.868 0.077 0.000 0.943 147 T HN -0.200 nan 8.240 nan 0.000 0.444 148 W N 3.132 124.445 121.300 0.021 0.000 2.505 148 W HA -0.075 4.585 4.660 -0.000 0.000 0.332 148 W C 0.829 177.359 176.519 0.018 0.000 1.434 148 W CA -0.879 56.478 57.345 0.021 0.000 1.320 148 W CB 0.127 29.599 29.460 0.020 0.000 1.363 148 W HN 0.136 nan 8.180 nan 0.000 0.565 149 E N 4.087 124.257 120.200 -0.050 0.000 2.283 149 E HA 0.071 4.421 4.350 -0.000 0.000 0.278 149 E C 1.553 178.060 176.600 -0.155 0.000 1.027 149 E CA -0.537 55.811 56.400 -0.085 0.000 0.843 149 E CB 1.093 30.764 29.700 -0.048 0.000 1.062 149 E HN -0.010 nan 8.360 nan 0.000 0.401 150 V N 3.537 123.272 119.914 -0.298 0.000 2.970 150 V HA 0.012 4.132 4.120 -0.000 0.000 0.260 150 V C 0.934 176.847 176.094 -0.302 0.000 1.100 150 V CA 0.835 62.901 62.300 -0.391 0.000 1.122 150 V CB -0.626 30.732 31.823 -0.775 0.000 0.721 150 V HN 0.116 nan 8.190 nan 0.000 0.483 151 Q N 2.576 122.236 119.800 -0.235 0.000 2.296 151 Q HA 0.360 4.699 4.340 -0.000 0.000 0.257 151 Q C -2.296 173.685 176.000 -0.031 0.000 0.942 151 Q CA -1.999 53.745 55.803 -0.099 0.000 0.939 151 Q CB 0.484 29.199 28.738 -0.039 0.000 1.198 151 Q HN 0.056 nan 8.270 nan 0.000 0.429 152 P HA 0.003 nan 4.420 nan 0.000 0.273 152 P C 1.316 178.652 177.300 0.061 0.000 1.250 152 P CA -0.393 62.727 63.100 0.032 0.000 0.793 152 P CB 1.082 32.813 31.700 0.052 0.000 1.011 153 S N -0.369 115.359 115.700 0.047 0.000 2.483 153 S HA 0.092 4.562 4.470 -0.000 0.000 0.221 153 S C 0.888 175.524 174.600 0.060 0.000 1.030 153 S CA 0.118 58.345 58.200 0.045 0.000 0.925 153 S CB -0.244 62.973 63.200 0.028 0.000 0.795 153 S HN 0.197 nan 8.310 nan 0.000 0.511 154 V N -1.466 118.479 119.914 0.051 0.000 3.156 154 V HA 0.708 4.828 4.120 -0.000 0.000 0.311 154 V C -0.420 175.678 176.094 0.007 0.000 1.208 154 V CA -1.571 60.709 62.300 -0.032 0.000 1.063 154 V CB 1.204 32.868 31.823 -0.264 0.000 1.098 154 V HN 0.282 nan 8.190 nan 0.000 0.452 155 L N 2.550 123.681 121.223 -0.153 0.000 2.562 155 L HA 0.287 4.627 4.340 -0.000 0.000 0.271 155 L C 0.425 177.094 176.870 -0.336 0.000 1.167 155 L CA 0.792 55.367 54.840 -0.442 0.000 0.917 155 L CB -0.049 41.736 42.059 -0.456 0.000 1.187 155 L HN 0.780 nan 8.230 nan 0.000 0.482 156 Q N 3.630 123.248 119.800 -0.304 0.000 2.317 156 Q HA 0.510 4.850 4.340 -0.000 0.000 0.229 156 Q C -0.762 175.137 176.000 -0.168 0.000 0.984 156 Q CA -0.289 55.410 55.803 -0.174 0.000 0.911 156 Q CB 2.134 30.803 28.738 -0.116 0.000 1.217 156 Q HN 0.572 nan 8.270 nan 0.000 0.501 157 V N 0.576 120.431 119.914 -0.097 0.000 3.012 157 V HA 0.748 4.868 4.120 -0.000 0.000 0.307 157 V C -1.593 174.486 176.094 -0.026 0.000 1.166 157 V CA -0.623 61.633 62.300 -0.073 0.000 0.974 157 V CB 2.490 34.266 31.823 -0.078 0.000 1.040 157 V HN 0.522 nan 8.190 nan 0.000 0.428 158 V N 5.124 125.034 119.914 -0.007 0.000 3.120 158 V HA 0.688 4.808 4.120 -0.000 0.000 0.303 158 V C -1.600 174.511 176.094 0.028 0.000 1.238 158 V CA -0.680 61.638 62.300 0.029 0.000 1.008 158 V CB 2.873 34.728 31.823 0.054 0.000 1.064 158 V HN 0.991 nan 8.190 nan 0.000 0.434 159 N N 4.884 123.618 118.700 0.056 0.000 2.407 159 N HA 0.699 5.439 4.740 -0.000 0.000 0.277 159 N C -1.301 174.253 175.510 0.074 0.000 0.995 159 N CA -0.210 52.861 53.050 0.036 0.000 0.903 159 N CB 2.034 40.555 38.487 0.057 0.000 1.218 159 N HN 0.535 nan 8.380 nan 0.000 0.487 160 L N 2.541 123.765 121.223 0.000 0.000 2.354 160 L HA 0.631 4.971 4.340 -0.000 0.000 0.269 160 L C -2.285 174.535 176.870 -0.084 0.000 1.005 160 L CA -1.869 52.940 54.840 -0.052 0.000 0.819 160 L CB 2.929 45.017 42.059 0.048 0.000 1.311 160 L HN 0.275 nan 8.230 nan 0.000 0.423 161 P HA 0.266 nan 4.420 nan 0.000 0.288 161 P C -0.967 176.298 177.300 -0.058 0.000 1.267 161 P CA -0.477 62.539 63.100 -0.141 0.000 0.815 161 P CB 1.284 32.830 31.700 -0.256 0.000 0.989 162 L N 2.782 124.017 121.223 0.020 0.000 2.426 162 L HA 0.252 4.592 4.340 -0.000 0.000 0.271 162 L C 1.108 177.933 176.870 -0.076 0.000 1.169 162 L CA -0.530 54.314 54.840 0.006 0.000 0.836 162 L CB 0.762 42.813 42.059 -0.013 0.000 1.112 162 L HN 0.253 nan 8.230 nan 0.000 0.465 163 V N -0.107 119.734 119.914 -0.122 0.000 2.834 163 V HA 0.478 4.598 4.120 -0.000 0.000 0.313 163 V C -0.127 175.879 176.094 -0.147 0.000 1.060 163 V CA -0.921 61.261 62.300 -0.197 0.000 0.989 163 V CB 1.706 33.260 31.823 -0.449 0.000 1.041 163 V HN 0.732 nan 8.190 nan 0.000 0.459 164 E N 1.873 121.995 120.200 -0.130 0.000 2.404 164 E HA 0.289 4.639 4.350 -0.000 0.000 0.261 164 E C 0.988 177.539 176.600 -0.081 0.000 1.074 164 E CA 0.062 56.408 56.400 -0.089 0.000 0.917 164 E CB 0.447 30.105 29.700 -0.071 0.000 0.965 164 E HN 0.731 nan 8.360 nan 0.000 0.433 165 R N 2.252 122.727 120.500 -0.041 0.000 2.105 165 R HA -0.107 4.233 4.340 -0.000 0.000 0.239 165 R C -0.888 175.414 176.300 0.002 0.000 1.135 165 R CA 1.344 57.442 56.100 -0.004 0.000 0.967 165 R CB -0.883 29.429 30.300 0.019 0.000 0.861 165 R HN 0.435 nan 8.270 nan 0.000 0.442 166 P HA -0.101 nan 4.420 nan 0.000 0.217 166 P C 1.173 178.475 177.300 0.004 0.000 1.150 166 P CA 0.893 63.995 63.100 0.004 0.000 0.832 166 P CB 0.116 31.814 31.700 -0.003 0.000 0.787 167 V N -0.689 119.198 119.914 -0.045 0.000 2.343 167 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 167 V C 2.450 178.491 176.094 -0.089 0.000 1.051 167 V CA 1.894 64.146 62.300 -0.081 0.000 1.036 167 V CB -1.360 30.345 31.823 -0.195 0.000 0.654 167 V HN 0.222 nan 8.190 nan 0.000 0.451 168 c N -0.376 118.158 118.600 -0.111 0.000 2.436 168 c HA -0.165 4.405 4.570 -0.000 0.000 0.277 168 c C 2.758 176.993 174.090 0.242 0.000 1.241 168 c CA 1.296 57.637 56.329 0.020 0.000 1.721 168 c CB -0.922 41.651 42.510 0.106 0.000 2.043 168 c HN 0.572 nan 8.230 nan 0.000 0.472 169 K N 1.218 121.727 120.400 0.181 0.000 2.044 169 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 169 K C 2.129 178.817 176.600 0.147 0.000 1.049 169 K CA 1.794 58.179 56.287 0.163 0.000 0.927 169 K CB -0.363 32.197 32.500 0.100 0.000 0.713 169 K HN 0.426 nan 8.250 nan 0.000 0.443 170 A N 0.545 123.437 122.820 0.118 0.000 1.978 170 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 170 A C 1.118 178.788 177.584 0.143 0.000 1.170 170 A CA 1.006 53.109 52.037 0.110 0.000 0.636 170 A CB -0.236 18.818 19.000 0.090 0.000 0.810 170 A HN 0.108 nan 8.150 nan 0.000 0.448 171 S N -2.005 113.817 115.700 0.203 0.000 2.558 171 S HA 0.084 4.554 4.470 -0.000 0.000 0.217 171 S C 0.489 175.231 174.600 0.236 0.000 0.975 171 S CA -0.394 57.944 58.200 0.230 0.000 0.912 171 S CB 0.047 63.444 63.200 0.328 0.000 0.776 171 S HN -0.026 nan 8.310 nan 0.000 0.526 172 T N 0.685 115.388 114.554 0.249 0.000 2.906 172 T HA 0.487 4.837 4.350 -0.000 0.000 0.295 172 T C -0.389 174.403 174.700 0.153 0.000 1.061 172 T CA -0.877 61.371 62.100 0.246 0.000 1.000 172 T CB 1.523 70.615 68.868 0.373 0.000 1.103 172 T HN 0.186 nan 8.240 nan 0.000 0.486 173 R N 2.731 123.301 120.500 0.117 0.000 2.721 173 R HA 0.338 4.678 4.340 -0.000 0.000 0.296 173 R C -0.218 176.089 176.300 0.012 0.000 1.174 173 R CA -0.195 55.939 56.100 0.056 0.000 1.129 173 R CB 0.025 30.351 30.300 0.042 0.000 1.316 173 R HN 0.402 nan 8.270 nan 0.000 0.571 174 I N 0.874 121.455 120.570 0.017 0.000 2.433 174 I HA 0.200 4.370 4.170 -0.000 0.000 0.292 174 I C 0.540 176.610 176.117 -0.079 0.000 1.001 174 I CA -1.020 60.225 61.300 -0.093 0.000 1.119 174 I CB 1.619 39.489 38.000 -0.216 0.000 1.289 174 I HN 0.062 nan 8.210 nan 0.000 0.438 175 R N 6.022 126.455 120.500 -0.112 0.000 2.540 175 R HA 0.078 4.418 4.340 -0.000 0.000 0.317 175 R C -0.257 175.994 176.300 -0.081 0.000 1.233 175 R CA -0.406 55.645 56.100 -0.083 0.000 1.003 175 R CB -0.115 30.125 30.300 -0.100 0.000 1.034 175 R HN 0.340 nan 8.270 nan 0.000 0.483 176 I N 4.220 124.773 120.570 -0.029 0.000 2.752 176 I HA -0.081 4.089 4.170 -0.000 0.000 0.289 176 I C 0.844 176.968 176.117 0.011 0.000 1.197 176 I CA 0.022 61.325 61.300 0.005 0.000 1.432 176 I CB 0.007 38.061 38.000 0.090 0.000 1.359 176 I HN 0.023 nan 8.210 nan 0.000 0.571 177 T N 7.764 122.332 114.554 0.023 0.000 2.943 177 T HA 0.174 4.524 4.350 -0.000 0.000 0.284 177 T C 1.369 176.097 174.700 0.047 0.000 1.015 177 T CA -0.885 61.223 62.100 0.014 0.000 1.042 177 T CB 1.134 69.995 68.868 -0.011 0.000 1.055 177 T HN -0.089 nan 8.240 nan 0.000 0.500 178 D N 1.675 122.081 120.400 0.011 0.000 2.309 178 D HA -0.054 4.586 4.640 -0.000 0.000 0.212 178 D C 1.072 177.358 176.300 -0.023 0.000 0.968 178 D CA 0.641 54.635 54.000 -0.009 0.000 0.882 178 D CB 0.370 41.145 40.800 -0.041 0.000 0.918 178 D HN 0.122 nan 8.370 nan 0.000 0.503 179 N N 0.654 119.368 118.700 0.023 0.000 2.455 179 N HA 0.104 4.844 4.740 -0.000 0.000 0.258 179 N C -0.323 175.317 175.510 0.216 0.000 1.158 179 N CA 0.001 53.095 53.050 0.073 0.000 0.893 179 N CB 0.128 38.623 38.487 0.012 0.000 1.173 179 N HN 0.070 nan 8.380 nan 0.000 0.503 180 M N -0.567 119.209 119.600 0.295 0.000 2.562 180 M HA 0.419 4.899 4.480 -0.000 0.000 0.281 180 M C -1.746 174.852 176.300 0.496 0.000 1.195 180 M CA -0.748 54.782 55.300 0.383 0.000 0.888 180 M CB 1.128 33.921 32.600 0.321 0.000 1.731 180 M HN -0.296 nan 8.290 nan 0.000 0.493 181 F N 0.481 120.599 119.950 0.280 0.000 2.691 181 F HA 0.995 5.522 4.527 -0.000 0.000 0.334 181 F C -1.463 174.415 175.800 0.130 0.000 1.107 181 F CA -1.421 56.682 58.000 0.172 0.000 0.991 181 F CB 0.851 39.877 39.000 0.043 0.000 1.400 181 F HN 0.420 nan 8.300 nan 0.000 0.503 182 c N 1.108 119.776 118.600 0.113 0.000 2.994 182 c HA 1.007 5.577 4.570 -0.000 0.000 0.304 182 c C -0.937 173.097 174.090 -0.094 0.000 1.273 182 c CA -0.192 55.980 56.329 -0.261 0.000 1.537 182 c CB 0.885 42.881 42.510 -0.856 0.000 2.001 182 c HN 1.623 nan 8.230 nan 0.000 0.471 183 A N 1.569 124.357 122.820 -0.053 0.000 2.488 183 A HA 0.752 5.072 4.320 -0.000 0.000 0.298 183 A C -1.571 176.080 177.584 0.112 0.000 1.044 183 A CA -0.438 51.610 52.037 0.019 0.000 0.693 183 A CB 0.674 19.698 19.000 0.041 0.000 1.272 183 A HN 0.933 nan 8.150 nan 0.000 0.402 184 Y N 1.132 121.536 120.300 0.173 0.000 2.301 184 Y HA 0.316 4.866 4.550 -0.000 0.000 0.328 184 Y C 1.487 177.480 175.900 0.156 0.000 1.242 184 Y CA 0.031 58.218 58.100 0.146 0.000 1.323 184 Y CB 1.222 39.722 38.460 0.067 0.000 1.266 184 Y HN 0.733 nan 8.280 nan 0.000 0.527 185 K N 1.067 121.663 120.400 0.327 0.000 2.400 185 K HA 0.030 4.350 4.320 -0.000 0.000 0.194 185 K C 0.442 177.118 176.600 0.126 0.000 1.033 185 K CA 0.079 56.508 56.287 0.237 0.000 1.021 185 K CB 0.053 32.688 32.500 0.225 0.000 0.808 185 K HN 0.605 nan 8.250 nan 0.000 0.505 186 K N 1.063 121.213 120.400 -0.417 0.000 2.805 186 K HA -0.255 4.065 4.320 -0.000 0.000 0.132 186 K C 0.309 176.642 176.600 -0.444 0.000 1.240 186 K CA 1.336 57.361 56.287 -0.437 0.000 0.915 186 K CB -0.095 32.115 32.500 -0.483 0.000 0.525 186 K HN 0.151 nan 8.250 nan 0.000 1.048 187 R N -1.592 118.750 120.500 -0.264 0.000 2.962 187 R HA 0.697 5.037 4.340 -0.000 0.000 0.256 187 R C -0.758 175.595 176.300 0.088 0.000 1.199 187 R CA -0.706 55.368 56.100 -0.044 0.000 1.012 187 R CB 1.976 32.259 30.300 -0.029 0.000 1.289 187 R HN 0.833 nan 8.270 nan 0.000 0.462 188 G N 0.693 109.567 108.800 0.123 0.000 2.435 188 G HA2 0.305 4.264 3.960 -0.000 0.000 0.603 188 G HA3 0.305 4.264 3.960 -0.000 0.000 0.603 188 G C -2.031 172.950 174.900 0.135 0.000 1.496 188 G CA -0.582 44.598 45.100 0.133 0.000 0.896 188 G HN 0.620 nan 8.290 nan 0.000 0.657 189 D N -0.670 119.788 120.400 0.096 0.000 2.742 189 D HA 0.731 5.371 4.640 -0.000 0.000 0.262 189 D C 0.429 176.773 176.300 0.074 0.000 1.240 189 D CA 0.666 54.720 54.000 0.089 0.000 0.752 189 D CB 1.444 42.270 40.800 0.043 0.000 1.290 189 D HN 1.175 nan 8.370 nan 0.000 0.420 190 A N 0.149 123.014 122.820 0.076 0.000 2.267 190 A HA 0.707 5.027 4.320 -0.000 0.000 0.271 190 A C 0.017 177.617 177.584 0.027 0.000 1.131 190 A CA -0.053 52.018 52.037 0.056 0.000 0.818 190 A CB 0.530 19.549 19.000 0.032 0.000 1.118 190 A HN 0.726 nan 8.150 nan 0.000 0.501 191 c N -1.772 116.849 118.600 0.036 0.000 3.272 191 c HA 0.459 5.029 4.570 -0.000 0.000 0.363 191 c C -1.260 172.874 174.090 0.074 0.000 1.514 191 c CA -0.749 55.605 56.329 0.043 0.000 1.185 191 c CB 0.928 43.456 42.510 0.029 0.000 1.716 191 c HN 0.896 nan 8.230 nan 0.000 0.440 192 E N 1.112 121.367 120.200 0.093 0.000 2.491 192 E HA 0.361 4.711 4.350 -0.000 0.000 0.250 192 E C 0.905 177.592 176.600 0.145 0.000 1.061 192 E CA 1.212 57.692 56.400 0.134 0.000 0.942 192 E CB -0.332 29.472 29.700 0.173 0.000 0.957 192 E HN 1.366 nan 8.360 nan 0.000 0.480 193 G N 3.781 112.676 108.800 0.158 0.000 2.255 193 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.196 193 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.196 193 G C 0.438 175.439 174.900 0.168 0.000 0.998 193 G CA -0.086 45.118 45.100 0.173 0.000 0.656 193 G HN 0.472 nan 8.290 nan 0.000 0.490 194 D N 1.054 121.537 120.400 0.138 0.000 2.349 194 D HA 0.201 4.841 4.640 -0.000 0.000 0.214 194 D C 1.057 177.439 176.300 0.136 0.000 1.063 194 D CA 0.375 54.446 54.000 0.119 0.000 0.847 194 D CB 0.381 41.230 40.800 0.082 0.000 0.933 194 D HN 0.271 nan 8.370 nan 0.000 0.513 195 S N -0.112 115.689 115.700 0.168 0.000 2.626 195 S HA 0.251 4.721 4.470 -0.000 0.000 0.303 195 S C 1.515 176.191 174.600 0.127 0.000 1.256 195 S CA 0.917 59.234 58.200 0.195 0.000 1.069 195 S CB 0.715 64.096 63.200 0.303 0.000 0.807 195 S HN 0.528 nan 8.310 nan 0.000 0.500 196 G N 3.046 111.922 108.800 0.126 0.000 2.345 196 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 196 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 196 G C 0.482 175.478 174.900 0.160 0.000 1.058 196 G CA -0.130 45.042 45.100 0.120 0.000 0.632 196 G HN 1.184 nan 8.290 nan 0.000 0.508 197 G N 2.534 111.430 108.800 0.161 0.000 2.464 197 G HA2 0.418 4.378 3.960 -0.000 0.000 0.231 197 G HA3 0.418 4.378 3.960 -0.000 0.000 0.231 197 G C -1.516 173.515 174.900 0.218 0.000 1.267 197 G CA 0.540 45.740 45.100 0.166 0.000 0.863 197 G HN 0.515 nan 8.290 nan 0.000 0.559 198 P HA 0.206 nan 4.420 nan 0.000 0.279 198 P C -1.088 176.386 177.300 0.290 0.000 1.239 198 P CA -0.421 62.827 63.100 0.248 0.000 0.789 198 P CB 1.220 33.032 31.700 0.187 0.000 0.933 199 F N 5.258 125.313 119.950 0.175 0.000 2.308 199 F HA 0.348 4.875 4.527 -0.000 0.000 0.370 199 F C -0.476 175.407 175.800 0.138 0.000 1.100 199 F CA -0.754 57.321 58.000 0.125 0.000 1.108 199 F CB 0.441 39.437 39.000 -0.006 0.000 1.293 199 F HN 0.142 nan 8.300 nan 0.000 0.478 200 V N 4.069 123.997 119.914 0.022 0.000 2.994 200 V HA 0.688 4.808 4.120 -0.000 0.000 0.318 200 V C -0.525 175.634 176.094 0.108 0.000 1.085 200 V CA -0.958 61.432 62.300 0.151 0.000 0.998 200 V CB 2.066 34.023 31.823 0.223 0.000 1.063 200 V HN 0.749 nan 8.190 nan 0.000 0.447 201 M N 2.206 121.895 119.600 0.148 0.000 2.457 201 M HA 0.501 4.981 4.480 -0.000 0.000 0.300 201 M C -0.849 175.317 176.300 -0.224 0.000 1.141 201 M CA -0.551 54.733 55.300 -0.027 0.000 0.901 201 M CB 2.677 35.278 32.600 0.001 0.000 1.687 201 M HN 0.785 nan 8.290 nan 0.000 0.449 202 K N 1.638 121.672 120.400 -0.610 0.000 2.263 202 K HA 0.303 4.623 4.320 -0.000 0.000 0.282 202 K C 0.268 176.605 176.600 -0.437 0.000 1.089 202 K CA -0.077 55.675 56.287 -0.892 0.000 0.907 202 K CB 1.154 32.796 32.500 -1.430 0.000 1.148 202 K HN 0.751 nan 8.250 nan 0.000 0.470 203 S N 3.909 119.479 115.700 -0.216 0.000 2.116 203 S HA -0.171 4.299 4.470 -0.000 0.000 0.173 203 S C 0.647 175.146 174.600 -0.167 0.000 1.419 203 S CA 1.389 59.502 58.200 -0.145 0.000 2.163 203 S CB -0.168 63.020 63.200 -0.021 0.000 0.340 203 S HN 1.023 nan 8.310 nan 0.000 0.358 204 N N 1.235 119.935 118.700 0.001 0.000 2.300 204 N HA -0.325 4.415 4.740 -0.000 0.000 0.235 204 N C 0.150 175.678 175.510 0.030 0.000 1.305 204 N CA 1.723 54.794 53.050 0.034 0.000 0.781 204 N CB -2.429 36.110 38.487 0.086 0.000 1.217 204 N HN 0.779 nan 8.380 nan 0.000 0.603 205 N N -2.356 116.335 118.700 -0.015 0.000 2.765 205 N HA -0.292 4.448 4.740 -0.000 0.000 0.248 205 N C -0.993 174.489 175.510 -0.048 0.000 1.063 205 N CA 1.556 54.576 53.050 -0.050 0.000 0.862 205 N CB -0.417 38.061 38.487 -0.016 0.000 1.145 205 N HN 0.656 nan 8.380 nan 0.000 0.581 206 R N -0.650 119.854 120.500 0.006 0.000 2.500 206 R HA 0.246 4.586 4.340 -0.000 0.000 0.275 206 R C -0.633 175.616 176.300 -0.085 0.000 1.051 206 R CA -0.399 55.704 56.100 0.005 0.000 1.088 206 R CB 0.485 30.752 30.300 -0.056 0.000 1.063 206 R HN 0.134 nan 8.270 nan 0.000 0.511 207 W N 2.144 123.395 121.300 -0.081 0.000 2.388 207 W HA 0.203 4.863 4.660 -0.000 0.000 0.308 207 W C -0.405 175.918 176.519 -0.326 0.000 1.263 207 W CA 0.110 57.380 57.345 -0.126 0.000 1.286 207 W CB 0.208 29.589 29.460 -0.132 0.000 1.294 207 W HN 0.414 nan 8.180 nan 0.000 0.493 208 Y N 1.551 121.840 120.300 -0.019 0.000 2.387 208 Y HA 0.230 4.780 4.550 -0.000 0.000 0.336 208 Y C 0.398 176.289 175.900 -0.016 0.000 1.067 208 Y CA -1.056 57.021 58.100 -0.038 0.000 1.114 208 Y CB 1.560 39.996 38.460 -0.040 0.000 1.208 208 Y HN 0.275 nan 8.280 nan 0.000 0.458 209 Q N 3.671 123.538 119.800 0.110 0.000 2.398 209 Q HA 0.227 4.567 4.340 -0.000 0.000 0.251 209 Q C -0.108 176.011 176.000 0.198 0.000 0.999 209 Q CA -0.538 55.336 55.803 0.118 0.000 0.874 209 Q CB 0.667 29.419 28.738 0.024 0.000 1.215 209 Q HN 0.780 nan 8.270 nan 0.000 0.470 210 M N 1.613 121.363 119.600 0.251 0.000 2.435 210 M HA 0.261 4.741 4.480 -0.000 0.000 0.265 210 M C 0.800 177.270 176.300 0.283 0.000 1.104 210 M CA 0.552 55.964 55.300 0.186 0.000 1.140 210 M CB -0.130 32.512 32.600 0.069 0.000 1.372 210 M HN 0.524 nan 8.290 nan 0.000 0.456 211 G N 0.367 109.422 108.800 0.424 0.000 2.725 211 G HA2 0.737 4.696 3.960 -0.000 0.000 0.288 211 G HA3 0.737 4.696 3.960 -0.000 0.000 0.288 211 G C -1.511 173.599 174.900 0.350 0.000 1.399 211 G CA -0.626 44.708 45.100 0.390 0.000 0.859 211 G HN 0.148 nan 8.290 nan 0.000 0.479 212 I N 0.619 121.367 120.570 0.296 0.000 2.478 212 I HA 0.241 4.411 4.170 -0.000 0.000 0.287 212 I C -0.039 176.217 176.117 0.231 0.000 1.042 212 I CA -0.984 60.476 61.300 0.267 0.000 1.067 212 I CB 2.336 40.458 38.000 0.204 0.000 1.233 212 I HN 0.159 nan 8.210 nan 0.000 0.431 213 V N 5.140 125.189 119.914 0.226 0.000 2.506 213 V HA -0.064 4.056 4.120 -0.000 0.000 0.296 213 V C 0.883 176.999 176.094 0.036 0.000 1.004 213 V CA 0.879 63.180 62.300 0.002 0.000 1.150 213 V CB 0.637 32.503 31.823 0.071 0.000 0.911 213 V HN 0.986 nan 8.190 nan 0.000 0.476 214 S N 5.306 120.969 115.700 -0.063 0.000 3.200 214 S HA 0.337 4.807 4.470 -0.000 0.000 0.209 214 S C 0.062 174.789 174.600 0.212 0.000 0.869 214 S CA -0.018 58.299 58.200 0.195 0.000 0.820 214 S CB 0.508 63.867 63.200 0.266 0.000 0.834 214 S HN 0.872 nan 8.310 nan 0.000 0.622 215 W N 0.488 121.752 121.300 -0.059 0.000 3.039 215 W HA 0.701 5.360 4.660 -0.000 0.000 0.354 215 W C -0.495 176.056 176.519 0.054 0.000 1.206 215 W CA -0.506 56.819 57.345 -0.035 0.000 1.134 215 W CB 0.418 29.843 29.460 -0.059 0.000 1.493 215 W HN 0.630 nan 8.180 nan 0.000 0.591 216 G N 0.264 109.131 108.800 0.113 0.000 2.489 216 G HA2 0.372 4.332 3.960 -0.000 0.000 0.291 216 G HA3 0.372 4.332 3.960 -0.000 0.000 0.291 216 G C -1.893 173.109 174.900 0.171 0.000 1.487 216 G CA -0.887 44.166 45.100 -0.079 0.000 0.795 216 G HN 0.512 nan 8.290 nan 0.000 0.513 220 c N 1.813 120.426 118.600 0.022 0.000 2.975 220 c HA 0.475 5.045 4.570 -0.000 0.000 0.234 220 c C -0.374 173.715 174.090 -0.002 0.000 1.666 220 c CA -0.587 55.748 56.329 0.009 0.000 1.534 220 c CB -1.283 41.237 42.510 0.017 0.000 2.642 220 c HN 0.046 nan 8.230 nan 0.000 0.516 221 R N 0.497 120.968 120.500 -0.048 0.000 2.824 221 R HA 0.078 4.418 4.340 -0.000 0.000 0.267 221 R C -1.783 174.457 176.300 -0.099 0.000 1.035 221 R CA -0.344 55.724 56.100 -0.054 0.000 0.887 221 R CB 1.155 31.432 30.300 -0.038 0.000 1.262 221 R HN -0.350 nan 8.270 nan 0.000 0.487 222 D N 0.245 120.597 120.400 -0.080 0.000 2.350 222 D HA 0.045 4.685 4.640 -0.000 0.000 0.249 222 D C 1.417 177.635 176.300 -0.138 0.000 1.119 222 D CA 0.525 54.466 54.000 -0.099 0.000 0.886 222 D CB 0.715 41.485 40.800 -0.051 0.000 1.195 222 D HN 0.250 nan 8.370 nan 0.000 0.437 223 G N 2.328 110.996 108.800 -0.219 0.000 2.304 223 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.252 223 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.252 223 G C 0.515 175.185 174.900 -0.383 0.000 1.014 223 G CA 0.276 45.245 45.100 -0.218 0.000 0.619 223 G HN 0.444 nan 8.290 nan 0.000 0.525 224 K N -0.089 120.077 120.400 -0.390 0.000 2.090 224 K HA 0.730 5.050 4.320 -0.000 0.000 0.250 224 K C -0.454 175.745 176.600 -0.668 0.000 1.004 224 K CA -0.297 55.797 56.287 -0.320 0.000 0.919 224 K CB 0.932 33.357 32.500 -0.125 0.000 1.045 224 K HN 0.343 nan 8.250 nan 0.000 0.471 225 Y N -1.856 118.332 120.300 -0.186 0.000 2.638 225 Y HA 0.434 4.984 4.550 -0.000 0.000 0.339 225 Y C 0.612 176.189 175.900 -0.537 0.000 1.084 225 Y CA -1.186 56.718 58.100 -0.326 0.000 1.068 225 Y CB 1.882 40.100 38.460 -0.403 0.000 1.294 225 Y HN 0.652 nan 8.280 nan 0.000 0.480 226 G N 0.680 109.306 108.800 -0.291 0.000 2.348 226 G HA2 0.552 4.512 3.960 -0.000 0.000 0.312 226 G HA3 0.552 4.512 3.960 -0.000 0.000 0.312 226 G C -1.674 172.791 174.900 -0.725 0.000 1.126 226 G CA -0.299 44.532 45.100 -0.448 0.000 0.865 226 G HN 0.300 nan 8.290 nan 0.000 0.474 227 F N 0.830 120.315 119.950 -0.774 0.000 2.436 227 F HA 0.542 5.069 4.527 -0.000 0.000 0.340 227 F C -0.431 174.902 175.800 -0.778 0.000 1.113 227 F CA -0.434 57.135 58.000 -0.719 0.000 1.022 227 F CB 1.863 40.203 39.000 -1.099 0.000 1.128 227 F HN 0.314 nan 8.300 nan 0.000 0.466 228 Y N 0.879 120.910 120.300 -0.449 0.000 2.499 228 Y HA 0.197 4.747 4.550 -0.000 0.000 0.347 228 Y C 0.263 175.988 175.900 -0.293 0.000 0.987 228 Y CA -1.416 56.358 58.100 -0.542 0.000 1.044 228 Y CB 1.038 38.728 38.460 -1.283 0.000 1.245 228 Y HN -0.074 nan 8.280 nan 0.000 0.461 229 T N 3.505 118.117 114.554 0.096 0.000 2.834 229 T HA 0.035 4.385 4.350 -0.000 0.000 0.298 229 T C 0.374 175.260 174.700 0.311 0.000 0.966 229 T CA -0.545 61.678 62.100 0.206 0.000 1.141 229 T CB 0.224 69.204 68.868 0.186 0.000 0.905 229 T HN -0.159 nan 8.240 nan 0.000 0.535 230 H N 4.776 124.025 119.070 0.298 0.000 3.216 230 H HA 0.107 4.663 4.556 -0.000 0.000 0.263 230 H C 1.158 176.640 175.328 0.256 0.000 1.601 230 H CA -0.315 55.947 56.048 0.355 0.000 1.509 230 H CB -0.187 29.746 29.762 0.286 0.000 1.759 230 H HN 0.405 nan 8.280 nan 0.000 0.533 231 V N 5.312 125.384 119.914 0.265 0.000 2.324 231 V HA -0.330 3.790 4.120 -0.000 0.000 0.250 231 V C 2.199 178.458 176.094 0.276 0.000 1.060 231 V CA 2.071 64.520 62.300 0.248 0.000 1.042 231 V CB -0.887 31.072 31.823 0.226 0.000 0.650 231 V HN 0.575 nan 8.190 nan 0.000 0.450 232 F N 1.023 121.073 119.950 0.167 0.000 2.102 232 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 232 F C 2.607 178.556 175.800 0.249 0.000 1.105 232 F CA 1.629 59.745 58.000 0.194 0.000 1.239 232 F CB -0.341 38.749 39.000 0.150 0.000 0.991 232 F HN -0.044 nan 8.300 nan 0.000 0.474 233 R N 0.745 121.434 120.500 0.315 0.000 2.097 233 R HA -0.159 4.181 4.340 -0.000 0.000 0.236 233 R C 2.136 178.401 176.300 -0.058 0.000 1.135 233 R CA 1.811 57.919 56.100 0.014 0.000 0.934 233 R CB -1.500 28.823 30.300 0.037 0.000 0.846 233 R HN 0.372 nan 8.270 nan 0.000 0.431 234 L N 1.445 122.706 121.223 0.064 0.000 2.711 234 L HA 0.006 4.346 4.340 -0.000 0.000 0.242 234 L C 2.309 179.279 176.870 0.166 0.000 1.153 234 L CA 0.354 55.259 54.840 0.108 0.000 0.898 234 L CB -0.242 41.877 42.059 0.100 0.000 1.044 234 L HN 0.153 nan 8.230 nan 0.000 0.437 235 K N 0.359 120.762 120.400 0.005 0.000 2.097 235 K HA -0.150 4.169 4.320 -0.000 0.000 0.205 235 K C 1.982 178.587 176.600 0.008 0.000 1.050 235 K CA 0.914 57.200 56.287 -0.002 0.000 0.938 235 K CB 0.236 32.661 32.500 -0.125 0.000 0.718 235 K HN 0.136 nan 8.250 nan 0.000 0.442 236 K N -0.215 120.175 120.400 -0.016 0.000 2.074 236 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 236 K C 1.458 178.096 176.600 0.064 0.000 1.048 236 K CA 0.892 57.181 56.287 0.003 0.000 0.926 236 K CB -0.057 32.446 32.500 0.005 0.000 0.713 236 K HN 0.143 nan 8.250 nan 0.000 0.444 237 W N 1.155 122.433 121.300 -0.037 0.000 2.381 237 W HA -0.059 4.601 4.660 -0.000 0.000 0.301 237 W C 1.510 177.976 176.519 -0.089 0.000 1.205 237 W CA -0.240 57.084 57.345 -0.036 0.000 1.285 237 W CB 0.111 29.619 29.460 0.080 0.000 1.133 237 W HN -0.170 nan 8.180 nan 0.000 0.521 238 I N 0.714 121.279 120.570 -0.008 0.000 2.091 238 I HA -0.442 3.728 4.170 -0.000 0.000 0.239 238 I C 2.749 178.574 176.117 -0.486 0.000 1.061 238 I CA 2.226 63.314 61.300 -0.354 0.000 1.317 238 I CB -0.940 37.020 38.000 -0.067 0.000 1.031 238 I HN 0.179 nan 8.210 nan 0.000 0.401 239 Q N 1.523 121.156 119.800 -0.278 0.000 1.956 239 Q HA -0.332 4.007 4.340 -0.000 0.000 0.208 239 Q C 2.299 178.109 176.000 -0.316 0.000 0.998 239 Q CA 2.608 58.259 55.803 -0.253 0.000 0.855 239 Q CB -0.278 28.376 28.738 -0.139 0.000 0.928 239 Q HN 0.343 nan 8.270 nan 0.000 0.418 240 K N -0.405 119.828 120.400 -0.279 0.000 2.127 240 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 240 K C 1.810 178.156 176.600 -0.424 0.000 1.047 240 K CA 1.772 57.892 56.287 -0.279 0.000 0.927 240 K CB -0.096 32.282 32.500 -0.203 0.000 0.716 240 K HN 0.222 nan 8.250 nan 0.000 0.450 241 V N 1.311 120.817 119.914 -0.680 0.000 2.346 241 V HA -0.199 3.921 4.120 -0.000 0.000 0.244 241 V C 2.340 177.955 176.094 -0.799 0.000 1.037 241 V CA 1.543 63.318 62.300 -0.876 0.000 1.029 241 V CB -0.225 30.803 31.823 -1.324 0.000 0.663 241 V HN 0.292 nan 8.190 nan 0.000 0.454 242 I N 1.198 121.294 120.570 -0.789 0.000 2.130 242 I HA -0.130 4.040 4.170 -0.000 0.000 0.232 242 I C 1.057 176.979 176.117 -0.325 0.000 1.064 242 I CA 1.469 62.337 61.300 -0.719 0.000 1.338 242 I CB -0.522 37.007 38.000 -0.785 0.000 1.084 242 I HN 0.482 nan 8.210 nan 0.000 0.404 243 D N 1.113 121.362 120.400 -0.251 0.000 2.619 243 D HA 0.190 4.830 4.640 -0.000 0.000 0.224 243 D C 0.586 176.808 176.300 -0.130 0.000 1.133 243 D CA -0.072 53.848 54.000 -0.134 0.000 1.017 243 D CB 0.508 41.254 40.800 -0.090 0.000 1.077 243 D HN 0.271 nan 8.370 nan 0.000 0.503 244 R N -0.117 120.302 120.500 -0.135 0.000 1.790 244 R HA 0.064 4.404 4.340 -0.000 0.000 0.040 244 R C 0.595 176.823 176.300 -0.121 0.000 0.744 244 R CA 0.077 56.108 56.100 -0.116 0.000 2.779 244 R CB -0.215 30.007 30.300 -0.130 0.000 0.851 244 R HN 0.270 nan 8.270 nan 0.000 0.551 245 L N -1.808 119.306 121.223 -0.182 0.000 2.713 245 L HA 0.366 4.706 4.340 -0.000 0.000 0.223 245 L C 2.004 178.817 176.870 -0.094 0.000 1.040 245 L CA 0.819 55.554 54.840 -0.175 0.000 0.894 245 L CB -0.008 41.855 42.059 -0.327 0.000 1.361 245 L HN 0.215 nan 8.230 nan 0.000 0.490 246 G N 0.207 108.945 108.800 -0.104 0.000 2.701 246 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.215 246 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.215 246 G C 0.494 175.531 174.900 0.228 0.000 1.297 246 G CA 1.024 46.268 45.100 0.239 0.000 0.807 246 G HN 0.369 nan 8.290 nan 0.000 0.608 247 S N 0.000 115.806 115.700 0.178 0.000 2.498 247 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 247 S CA 0.000 58.268 58.200 0.113 0.000 1.107 247 S CB 0.000 63.245 63.200 0.075 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517