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 1cd3_1_G DATA FIRST_RESID 1 DATA SEQUENCE MFQTFISRHN SNFFSDKLVL TSVTPASSAP VLQTPKATSS TLYFDSLTVN DATA SEQUENCE AGNGGFLHCI QMDTSVNAAN QVVSVGADIA FDADPKFFAC LVRFESSSVP DATA SEQUENCE TTLPTAYDVY PLNGRHDGGY YTVKDCVTID VLPRTPGNNV YVGFMVWSNF DATA SEQUENCE TATKCRGLVS LNQVIKEIIC LQPLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.405 176.300 0.175 0.000 1.140 1 M CA 0.000 55.412 55.300 0.186 0.000 0.988 1 M CB 0.000 32.715 32.600 0.191 0.000 1.302 2 F N 1.296 121.262 119.950 0.027 0.000 2.412 2 F HA 0.468 4.995 4.527 -0.000 0.000 0.348 2 F C 0.668 176.490 175.800 0.036 0.000 1.102 2 F CA -0.497 57.538 58.000 0.058 0.000 1.196 2 F CB 0.734 39.781 39.000 0.079 0.000 1.144 2 F HN 0.464 nan 8.300 nan 0.000 0.541 3 Q N 2.199 122.109 119.800 0.183 0.000 2.392 3 Q HA 0.139 4.479 4.340 -0.000 0.000 0.262 3 Q C -0.391 175.514 176.000 -0.158 0.000 1.003 3 Q CA 0.129 55.895 55.803 -0.061 0.000 0.888 3 Q CB 0.876 29.510 28.738 -0.174 0.000 1.260 3 Q HN 0.673 nan 8.270 nan 0.000 0.435 4 T N 3.478 117.832 114.554 -0.335 0.000 2.849 4 T HA 0.408 4.758 4.350 -0.000 0.000 0.284 4 T C -0.450 173.890 174.700 -0.600 0.000 1.004 4 T CA -0.007 61.950 62.100 -0.239 0.000 1.021 4 T CB 0.190 68.960 68.868 -0.163 0.000 1.013 4 T HN 0.537 nan 8.240 nan 0.000 0.527 5 F N 1.056 121.017 119.950 0.018 0.000 2.608 5 F HA 0.462 4.989 4.527 -0.000 0.000 0.383 5 F C -0.460 175.341 175.800 0.003 0.000 1.371 5 F CA -0.470 57.537 58.000 0.011 0.000 1.123 5 F CB 0.275 39.287 39.000 0.020 0.000 1.207 5 F HN 0.239 nan 8.300 nan 0.000 0.512 6 I N -0.649 119.961 120.570 0.065 0.000 2.775 6 I HA 0.567 4.737 4.170 -0.000 0.000 0.295 6 I C -0.469 175.651 176.117 0.006 0.000 1.287 6 I CA -0.887 60.442 61.300 0.049 0.000 1.029 6 I CB 2.263 40.291 38.000 0.048 0.000 1.282 6 I HN -0.096 nan 8.210 nan 0.000 0.426 7 S N 3.147 118.851 115.700 0.007 0.000 2.618 7 S HA 0.539 5.009 4.470 -0.000 0.000 0.277 7 S C 0.329 174.935 174.600 0.011 0.000 1.138 7 S CA -0.864 57.335 58.200 -0.001 0.000 0.844 7 S CB 2.066 65.264 63.200 -0.003 0.000 1.127 7 S HN 0.730 nan 8.310 nan 0.000 0.474 8 R N 0.809 121.320 120.500 0.019 0.000 2.275 8 R HA 0.163 4.503 4.340 -0.000 0.000 0.199 8 R C 0.362 176.705 176.300 0.071 0.000 0.989 8 R CA 0.516 56.633 56.100 0.029 0.000 1.016 8 R CB -0.319 29.994 30.300 0.022 0.000 0.918 8 R HN 0.735 nan 8.270 nan 0.000 0.473 9 H N 0.021 119.058 119.070 -0.056 0.000 2.947 9 H HA 0.342 4.898 4.556 -0.000 0.000 0.354 9 H C -1.574 173.708 175.328 -0.077 0.000 1.085 9 H CA -0.638 55.372 56.048 -0.064 0.000 1.253 9 H CB 1.526 31.242 29.762 -0.076 0.000 1.757 9 H HN -0.051 nan 8.280 nan 0.000 0.523 10 N N 3.525 122.052 118.700 -0.288 0.000 2.483 10 N HA 0.214 4.954 4.740 -0.000 0.000 0.267 10 N C -1.102 174.257 175.510 -0.253 0.000 0.998 10 N CA -0.557 52.406 53.050 -0.145 0.000 0.918 10 N CB 1.557 39.971 38.487 -0.122 0.000 1.215 10 N HN 0.418 nan 8.380 nan 0.000 0.500 11 S N 1.400 117.091 115.700 -0.016 0.000 2.601 11 S HA 0.124 4.594 4.470 -0.000 0.000 0.271 11 S C 0.280 174.785 174.600 -0.159 0.000 1.305 11 S CA -0.676 57.531 58.200 0.012 0.000 1.022 11 S CB 0.806 64.055 63.200 0.082 0.000 0.940 11 S HN 0.567 nan 8.310 nan 0.000 0.525 12 N N 0.462 119.133 118.700 -0.047 0.000 2.479 12 N HA 0.057 4.797 4.740 -0.000 0.000 0.257 12 N C -0.017 175.469 175.510 -0.040 0.000 1.232 12 N CA -0.167 52.908 53.050 0.042 0.000 0.920 12 N CB -0.009 38.536 38.487 0.096 0.000 1.105 12 N HN 0.574 nan 8.380 nan 0.000 0.444 13 F N 1.177 120.979 119.950 -0.247 0.000 2.771 13 F HA 0.160 4.687 4.527 -0.000 0.000 0.299 13 F C 0.080 175.705 175.800 -0.291 0.000 1.177 13 F CA 0.007 57.806 58.000 -0.336 0.000 1.450 13 F CB 0.027 38.709 39.000 -0.529 0.000 1.114 13 F HN 0.194 nan 8.300 nan 0.000 0.587 14 F N 0.365 120.409 119.950 0.157 0.000 2.496 14 F HA 0.316 4.843 4.527 -0.000 0.000 0.341 14 F C 0.302 176.127 175.800 0.043 0.000 1.134 14 F CA -2.177 55.873 58.000 0.083 0.000 0.968 14 F CB 0.845 39.899 39.000 0.090 0.000 1.205 14 F HN -0.296 nan 8.300 nan 0.000 0.436 15 S N 1.863 117.679 115.700 0.193 0.000 2.672 15 S HA 0.663 5.133 4.470 -0.000 0.000 0.276 15 S C -0.886 173.811 174.600 0.161 0.000 1.207 15 S CA -0.927 57.310 58.200 0.063 0.000 1.002 15 S CB 1.995 65.048 63.200 -0.245 0.000 0.998 15 S HN 0.457 nan 8.310 nan 0.000 0.542 16 D N 0.546 121.104 120.400 0.262 0.000 2.649 16 D HA 0.287 4.927 4.640 -0.000 0.000 0.249 16 D C -0.837 175.687 176.300 0.373 0.000 1.112 16 D CA -0.556 53.622 54.000 0.297 0.000 0.850 16 D CB 2.018 42.929 40.800 0.183 0.000 1.399 16 D HN 0.474 nan 8.370 nan 0.000 0.503 17 K N 1.958 122.478 120.400 0.201 0.000 2.322 17 K HA 0.211 4.531 4.320 -0.000 0.000 0.283 17 K C 0.006 176.527 176.600 -0.131 0.000 1.042 17 K CA -0.506 55.624 56.287 -0.262 0.000 0.958 17 K CB 0.790 33.151 32.500 -0.231 0.000 0.984 17 K HN 0.384 nan 8.250 nan 0.000 0.473 18 L N 6.372 127.498 121.223 -0.162 0.000 2.500 18 L HA -0.026 4.314 4.340 -0.000 0.000 0.272 18 L C 0.963 177.816 176.870 -0.028 0.000 1.149 18 L CA -0.074 54.752 54.840 -0.023 0.000 0.897 18 L CB 0.869 43.005 42.059 0.128 0.000 1.178 18 L HN 0.746 nan 8.230 nan 0.000 0.473 19 V N 6.930 126.837 119.914 -0.011 0.000 2.283 19 V HA -0.131 3.988 4.120 -0.000 0.000 0.243 19 V C 1.173 177.256 176.094 -0.019 0.000 1.039 19 V CA 1.155 63.446 62.300 -0.016 0.000 1.016 19 V CB 0.136 31.957 31.823 -0.004 0.000 0.650 19 V HN 0.736 nan 8.190 nan 0.000 0.449 20 L N 0.566 121.781 121.223 -0.013 0.000 2.482 20 L HA 0.201 4.541 4.340 -0.000 0.000 0.273 20 L C 1.148 177.989 176.870 -0.048 0.000 1.228 20 L CA 1.713 56.535 54.840 -0.031 0.000 0.827 20 L CB 0.909 42.950 42.059 -0.031 0.000 1.099 20 L HN 0.401 nan 8.230 nan 0.000 0.494 21 T N -1.918 112.592 114.554 -0.073 0.000 2.959 21 T HA 0.242 4.592 4.350 -0.000 0.000 0.254 21 T C 0.510 175.126 174.700 -0.140 0.000 1.003 21 T CA 0.331 62.374 62.100 -0.094 0.000 0.950 21 T CB -0.320 68.502 68.868 -0.076 0.000 1.090 21 T HN 0.797 nan 8.240 nan 0.000 0.503 22 S N 0.748 116.359 115.700 -0.149 0.000 2.532 22 S HA 0.744 5.214 4.470 -0.000 0.000 0.299 22 S C -1.059 173.399 174.600 -0.238 0.000 1.105 22 S CA -0.588 57.494 58.200 -0.196 0.000 1.018 22 S CB 2.153 65.259 63.200 -0.157 0.000 1.021 22 S HN 0.137 nan 8.310 nan 0.000 0.483 23 V N 2.689 122.390 119.914 -0.354 0.000 2.604 23 V HA 0.695 4.814 4.120 -0.000 0.000 0.305 23 V C -0.125 175.676 176.094 -0.489 0.000 1.043 23 V CA -0.470 61.567 62.300 -0.439 0.000 0.888 23 V CB 2.210 33.622 31.823 -0.684 0.000 0.995 23 V HN 1.020 nan 8.190 nan 0.000 0.429 24 T N 6.882 121.201 114.554 -0.391 0.000 2.912 24 T HA 0.467 4.817 4.350 -0.000 0.000 0.326 24 T C -2.583 171.900 174.700 -0.362 0.000 1.080 24 T CA -1.566 60.319 62.100 -0.357 0.000 1.000 24 T CB 1.066 69.792 68.868 -0.238 0.000 1.008 24 T HN 0.417 nan 8.240 nan 0.000 0.473 25 P HA 0.339 nan 4.420 nan 0.000 0.272 25 P C -0.918 176.191 177.300 -0.318 0.000 1.210 25 P CA 0.240 63.081 63.100 -0.431 0.000 0.789 25 P CB 0.382 31.794 31.700 -0.479 0.000 0.849 26 A N 0.416 123.011 122.820 -0.374 0.000 2.549 26 A HA 0.322 4.642 4.320 -0.000 0.000 0.297 26 A C 1.120 178.475 177.584 -0.382 0.000 0.983 26 A CA -0.074 51.778 52.037 -0.308 0.000 0.654 26 A CB -0.227 18.647 19.000 -0.210 0.000 1.319 26 A HN 0.251 nan 8.150 nan 0.000 0.428 27 S N -0.110 115.463 115.700 -0.211 0.000 2.419 27 S HA -0.052 4.418 4.470 -0.000 0.000 0.235 27 S C 1.125 175.694 174.600 -0.051 0.000 1.019 27 S CA 1.981 60.150 58.200 -0.051 0.000 0.982 27 S CB -0.175 63.058 63.200 0.055 0.000 0.789 27 S HN 0.845 nan 8.310 nan 0.000 0.490 28 S N 1.879 117.511 115.700 -0.115 0.000 2.979 28 S HA 0.552 5.021 4.470 -0.000 0.000 0.210 28 S C 0.068 174.563 174.600 -0.174 0.000 1.364 28 S CA -0.344 57.778 58.200 -0.130 0.000 1.208 28 S CB 0.176 63.314 63.200 -0.103 0.000 1.167 28 S HN 0.593 nan 8.310 nan 0.000 0.519 29 A N 4.170 126.868 122.820 -0.205 0.000 2.602 29 A HA 0.046 4.365 4.320 -0.000 0.000 0.257 29 A C -1.980 175.511 177.584 -0.156 0.000 0.973 29 A CA -0.089 51.832 52.037 -0.194 0.000 0.862 29 A CB -0.308 18.603 19.000 -0.149 0.000 0.855 29 A HN 0.339 nan 8.150 nan 0.000 0.492 30 P HA 0.279 nan 4.420 nan 0.000 0.281 30 P C -0.553 176.738 177.300 -0.016 0.000 1.249 30 P CA -0.381 62.674 63.100 -0.075 0.000 0.810 30 P CB 1.200 32.856 31.700 -0.073 0.000 1.008 31 V N 4.699 124.608 119.914 -0.009 0.000 2.322 31 V HA 0.024 4.144 4.120 -0.000 0.000 0.258 31 V C 2.031 178.186 176.094 0.101 0.000 1.074 31 V CA 0.049 62.387 62.300 0.065 0.000 0.909 31 V CB -0.261 31.588 31.823 0.043 0.000 1.090 31 V HN 0.516 nan 8.190 nan 0.000 0.486 32 L N 3.381 124.697 121.223 0.156 0.000 2.468 32 L HA -0.161 4.179 4.340 -0.000 0.000 0.225 32 L C 1.124 178.052 176.870 0.097 0.000 1.139 32 L CA 1.625 56.553 54.840 0.146 0.000 0.792 32 L CB -0.211 41.977 42.059 0.214 0.000 0.916 32 L HN 0.792 nan 8.230 nan 0.000 0.446 33 Q N -0.743 119.129 119.800 0.119 0.000 3.293 33 Q HA -0.006 4.334 4.340 -0.000 0.000 0.169 33 Q C -0.353 175.737 176.000 0.151 0.000 0.959 33 Q CA 0.216 56.080 55.803 0.102 0.000 1.272 33 Q CB 0.441 29.217 28.738 0.063 0.000 1.677 33 Q HN 0.163 nan 8.270 nan 0.000 0.616 34 T N 2.318 116.941 114.554 0.116 0.000 2.196 34 T HA -0.052 4.297 4.350 -0.000 0.000 0.176 34 T C -2.224 172.582 174.700 0.177 0.000 1.047 34 T CA -0.124 62.051 62.100 0.125 0.000 1.355 34 T CB -0.555 68.373 68.868 0.101 0.000 0.970 34 T HN 0.308 nan 8.240 nan 0.000 0.419 35 P HA 0.456 nan 4.420 nan 0.000 0.275 35 P C -0.069 177.354 177.300 0.207 0.000 1.228 35 P CA -0.701 62.547 63.100 0.246 0.000 0.786 35 P CB 0.699 32.595 31.700 0.327 0.000 0.927 36 K N 1.029 121.537 120.400 0.180 0.000 2.168 36 K HA 0.621 4.941 4.320 -0.000 0.000 0.239 36 K C 1.225 177.883 176.600 0.097 0.000 0.999 36 K CA -0.574 55.795 56.287 0.135 0.000 0.900 36 K CB 0.864 33.447 32.500 0.139 0.000 1.111 36 K HN 0.412 nan 8.250 nan 0.000 0.452 37 A N 0.309 123.172 122.820 0.072 0.000 2.807 37 A HA -0.301 4.019 4.320 -0.000 0.000 0.224 37 A C 1.681 179.272 177.584 0.012 0.000 1.191 37 A CA 3.179 55.239 52.037 0.038 0.000 1.069 37 A CB -1.492 17.532 19.000 0.041 0.000 0.647 37 A HN 0.830 nan 8.150 nan 0.000 0.512 38 T N -4.263 110.297 114.554 0.011 0.000 3.016 38 T HA 0.440 4.790 4.350 -0.000 0.000 0.271 38 T C 0.092 174.786 174.700 -0.011 0.000 0.968 38 T CA 1.157 63.249 62.100 -0.013 0.000 0.891 38 T CB -0.220 68.634 68.868 -0.024 0.000 1.149 38 T HN 1.659 nan 8.240 nan 0.000 0.524 39 S N 0.723 116.431 115.700 0.014 0.000 2.543 39 S HA 0.661 5.131 4.470 -0.000 0.000 0.273 39 S C -1.122 173.513 174.600 0.059 0.000 1.152 39 S CA 0.187 58.395 58.200 0.013 0.000 0.910 39 S CB 1.484 64.679 63.200 -0.008 0.000 1.105 39 S HN 1.060 nan 8.310 nan 0.000 0.465 40 S N 2.042 117.787 115.700 0.075 0.000 2.588 40 S HA 0.779 5.249 4.470 -0.000 0.000 0.269 40 S C -1.211 173.491 174.600 0.171 0.000 1.157 40 S CA -0.662 57.620 58.200 0.138 0.000 0.824 40 S CB 1.695 65.003 63.200 0.180 0.000 1.126 40 S HN 0.835 nan 8.310 nan 0.000 0.464 41 T N 1.563 116.232 114.554 0.192 0.000 2.949 41 T HA 0.573 4.923 4.350 -0.000 0.000 0.300 41 T C -1.598 173.213 174.700 0.186 0.000 0.988 41 T CA -0.382 61.820 62.100 0.171 0.000 0.993 41 T CB 0.827 69.740 68.868 0.075 0.000 0.984 41 T HN 0.740 nan 8.240 nan 0.000 0.442 42 L N 6.778 128.109 121.223 0.180 0.000 2.309 42 L HA 0.799 5.139 4.340 -0.000 0.000 0.282 42 L C -1.274 175.587 176.870 -0.014 0.000 1.036 42 L CA -0.619 54.248 54.840 0.044 0.000 0.806 42 L CB 0.808 42.691 42.059 -0.294 0.000 1.220 42 L HN 0.741 nan 8.230 nan 0.000 0.429 43 Y N 4.003 124.139 120.300 -0.274 0.000 2.330 43 Y HA 0.671 5.221 4.550 -0.000 0.000 0.324 43 Y C -1.725 174.024 175.900 -0.252 0.000 1.093 43 Y CA -1.526 56.340 58.100 -0.390 0.000 1.103 43 Y CB 0.701 39.042 38.460 -0.198 0.000 1.183 43 Y HN 0.488 nan 8.280 nan 0.000 0.433 44 F N 2.278 122.177 119.950 -0.084 0.000 2.469 44 F HA 0.456 4.983 4.527 -0.000 0.000 0.332 44 F C 0.419 176.169 175.800 -0.084 0.000 1.103 44 F CA -2.077 55.828 58.000 -0.159 0.000 0.979 44 F CB 1.369 40.323 39.000 -0.076 0.000 1.137 44 F HN 0.613 nan 8.300 nan 0.000 0.463 45 D N 0.038 120.529 120.400 0.152 0.000 2.369 45 D HA 0.098 4.738 4.640 -0.000 0.000 0.211 45 D C -0.270 176.091 176.300 0.102 0.000 1.077 45 D CA 0.108 54.190 54.000 0.136 0.000 0.842 45 D CB 0.585 41.421 40.800 0.061 0.000 0.947 45 D HN 0.383 nan 8.370 nan 0.000 0.509 46 S N 0.156 115.895 115.700 0.064 0.000 2.666 46 S HA 0.238 4.708 4.470 -0.000 0.000 0.165 46 S C -1.731 172.810 174.600 -0.099 0.000 0.865 46 S CA -0.725 57.465 58.200 -0.016 0.000 1.038 46 S CB -0.160 63.033 63.200 -0.011 0.000 1.507 46 S HN 0.226 nan 8.310 nan 0.000 0.422 47 L N 4.908 125.995 121.223 -0.227 0.000 2.282 47 L HA 0.770 5.110 4.340 -0.000 0.000 0.288 47 L C 0.300 177.007 176.870 -0.272 0.000 1.033 47 L CA 0.252 54.889 54.840 -0.338 0.000 0.807 47 L CB 1.470 43.111 42.059 -0.698 0.000 1.209 47 L HN 0.589 nan 8.230 nan 0.000 0.423 48 T N 2.526 116.932 114.554 -0.245 0.000 2.767 48 T HA 0.610 4.960 4.350 -0.000 0.000 0.284 48 T C -0.373 174.136 174.700 -0.319 0.000 0.973 48 T CA -0.738 61.232 62.100 -0.217 0.000 0.996 48 T CB 1.010 69.781 68.868 -0.161 0.000 0.927 48 T HN 0.414 nan 8.240 nan 0.000 0.456 49 V N 3.358 123.076 119.914 -0.326 0.000 2.304 49 V HA 0.366 4.486 4.120 -0.000 0.000 0.269 49 V C 0.145 176.043 176.094 -0.327 0.000 1.036 49 V CA -1.389 60.628 62.300 -0.472 0.000 0.840 49 V CB -0.260 31.225 31.823 -0.564 0.000 1.036 49 V HN 0.839 nan 8.190 nan 0.000 0.466 50 N N 3.569 122.083 118.700 -0.311 0.000 2.447 50 N HA 0.248 4.988 4.740 -0.000 0.000 0.263 50 N C 0.638 176.026 175.510 -0.203 0.000 1.226 50 N CA 0.252 53.172 53.050 -0.217 0.000 0.906 50 N CB 1.404 39.773 38.487 -0.197 0.000 1.060 50 N HN 0.932 nan 8.380 nan 0.000 0.468 51 A N 1.664 124.405 122.820 -0.132 0.000 2.587 51 A HA 0.455 4.775 4.320 -0.000 0.000 0.235 51 A C 0.983 178.513 177.584 -0.089 0.000 1.044 51 A CA 0.758 52.747 52.037 -0.080 0.000 0.754 51 A CB -0.219 18.745 19.000 -0.059 0.000 0.968 51 A HN 0.794 nan 8.150 nan 0.000 0.509 52 G N 0.464 109.232 108.800 -0.053 0.000 2.338 52 G HA2 0.403 4.363 3.960 -0.000 0.000 0.295 52 G HA3 0.403 4.363 3.960 -0.000 0.000 0.295 52 G C -1.295 173.593 174.900 -0.021 0.000 1.461 52 G CA -0.392 44.667 45.100 -0.069 0.000 0.817 52 G HN 1.085 nan 8.290 nan 0.000 0.556 53 N N -0.102 118.567 118.700 -0.053 0.000 2.518 53 N HA 0.676 5.416 4.740 -0.000 0.000 0.254 53 N C 0.539 175.936 175.510 -0.189 0.000 0.979 53 N CA 0.797 53.821 53.050 -0.044 0.000 0.930 53 N CB 1.327 39.819 38.487 0.008 0.000 1.152 53 N HN 1.260 nan 8.380 nan 0.000 0.505 54 G N 1.485 110.034 108.800 -0.419 0.000 2.528 54 G HA2 0.484 4.444 3.960 -0.000 0.000 0.078 54 G HA3 0.484 4.444 3.960 -0.000 0.000 0.078 54 G C -0.536 173.433 174.900 -1.552 0.000 1.008 54 G CA -0.078 44.357 45.100 -1.109 0.000 1.309 54 G HN 0.876 nan 8.290 nan 0.000 0.564 55 G N -0.846 107.408 108.800 -0.911 0.000 2.429 55 G HA2 0.632 4.592 3.960 -0.000 0.000 0.300 55 G HA3 0.632 4.592 3.960 -0.000 0.000 0.300 55 G C -1.325 173.481 174.900 -0.157 0.000 1.598 55 G CA 0.132 44.971 45.100 -0.435 0.000 0.863 55 G HN 1.617 nan 8.290 nan 0.000 0.614 56 F N 1.200 120.966 119.950 -0.307 0.000 2.495 56 F HA 0.882 5.409 4.527 -0.000 0.000 0.327 56 F C -0.189 175.566 175.800 -0.076 0.000 1.103 56 F CA -1.852 56.028 58.000 -0.201 0.000 0.949 56 F CB 1.459 40.315 39.000 -0.240 0.000 1.142 56 F HN 0.615 nan 8.300 nan 0.000 0.457 57 L N 1.123 122.317 121.223 -0.048 0.000 2.230 57 L HA 0.693 5.033 4.340 -0.000 0.000 0.255 57 L C -1.596 175.394 176.870 0.202 0.000 1.039 57 L CA -0.832 53.993 54.840 -0.025 0.000 0.846 57 L CB 2.400 44.494 42.059 0.059 0.000 1.419 57 L HN 0.944 nan 8.230 nan 0.000 0.435 58 H N -0.513 118.654 119.070 0.162 0.000 2.717 58 H HA 0.550 5.106 4.556 -0.000 0.000 0.366 58 H C -1.546 173.929 175.328 0.244 0.000 1.132 58 H CA -0.533 55.646 56.048 0.219 0.000 1.180 58 H CB 2.436 32.345 29.762 0.244 0.000 1.678 58 H HN 0.811 nan 8.280 nan 0.000 0.537 59 C N 3.814 123.167 119.300 0.088 0.000 2.531 59 C HA 0.671 5.131 4.460 -0.000 0.000 0.369 59 C C -0.375 174.542 174.990 -0.120 0.000 1.258 59 C CA -0.443 58.599 59.018 0.041 0.000 1.876 59 C CB 1.104 28.987 27.740 0.237 0.000 2.256 59 C HN 0.746 nan 8.230 nan 0.000 0.510 60 I N 0.990 121.580 120.570 0.032 0.000 2.710 60 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 60 I C -0.753 175.384 176.117 0.033 0.000 1.318 60 I CA 0.084 61.398 61.300 0.023 0.000 1.045 60 I CB 1.651 39.629 38.000 -0.036 0.000 1.307 60 I HN 0.737 nan 8.210 nan 0.000 0.424 61 Q N 6.255 126.052 119.800 -0.005 0.000 2.279 61 Q HA 0.426 4.766 4.340 -0.000 0.000 0.256 61 Q C -0.815 175.068 176.000 -0.194 0.000 0.937 61 Q CA -0.705 54.966 55.803 -0.221 0.000 0.933 61 Q CB 1.050 29.680 28.738 -0.181 0.000 1.189 61 Q HN 0.494 nan 8.270 nan 0.000 0.417 62 M N 3.913 123.353 119.600 -0.266 0.000 2.364 62 M HA 0.045 4.525 4.480 -0.000 0.000 0.342 62 M C -0.712 175.505 176.300 -0.139 0.000 1.601 62 M CA -0.015 55.183 55.300 -0.170 0.000 1.156 62 M CB -0.043 32.456 32.600 -0.168 0.000 1.912 62 M HN 0.561 nan 8.290 nan 0.000 0.460 63 D N 2.326 122.671 120.400 -0.092 0.000 2.358 63 D HA -0.004 4.636 4.640 -0.000 0.000 0.258 63 D C 0.314 176.578 176.300 -0.060 0.000 1.223 63 D CA 0.337 54.297 54.000 -0.067 0.000 0.886 63 D CB 0.736 41.509 40.800 -0.045 0.000 1.120 63 D HN 0.629 nan 8.370 nan 0.000 0.482 64 T N 1.459 115.979 114.554 -0.057 0.000 3.258 64 T HA 0.148 4.498 4.350 -0.000 0.000 0.263 64 T C 0.966 175.647 174.700 -0.032 0.000 0.983 64 T CA -0.223 61.849 62.100 -0.046 0.000 0.907 64 T CB -0.167 68.671 68.868 -0.050 0.000 1.096 64 T HN 0.196 nan 8.240 nan 0.000 0.556 65 S N 0.189 115.871 115.700 -0.029 0.000 2.446 65 S HA 0.174 4.644 4.470 -0.000 0.000 0.225 65 S C 0.754 175.343 174.600 -0.019 0.000 1.016 65 S CA -0.053 58.135 58.200 -0.021 0.000 0.943 65 S CB 0.186 63.375 63.200 -0.019 0.000 0.786 65 S HN 0.463 nan 8.310 nan 0.000 0.508 66 V N 3.696 123.597 119.914 -0.021 0.000 2.546 66 V HA 0.223 4.343 4.120 -0.000 0.000 0.284 66 V C 0.284 176.367 176.094 -0.018 0.000 1.050 66 V CA -0.900 61.389 62.300 -0.019 0.000 0.981 66 V CB 0.837 32.647 31.823 -0.021 0.000 0.990 66 V HN 0.266 nan 8.190 nan 0.000 0.474 67 N N 3.664 122.355 118.700 -0.015 0.000 2.400 67 N HA 0.403 5.143 4.740 -0.000 0.000 0.278 67 N C -0.376 175.125 175.510 -0.015 0.000 1.247 67 N CA 0.692 53.733 53.050 -0.013 0.000 0.970 67 N CB 0.074 38.554 38.487 -0.011 0.000 1.312 67 N HN 1.000 nan 8.380 nan 0.000 0.488 68 A N 2.348 125.158 122.820 -0.016 0.000 2.104 68 A HA 0.552 4.872 4.320 -0.000 0.000 0.294 68 A C 0.418 177.990 177.584 -0.020 0.000 0.988 68 A CA -0.182 51.844 52.037 -0.018 0.000 0.992 68 A CB -0.322 18.666 19.000 -0.020 0.000 1.198 68 A HN 0.556 nan 8.150 nan 0.000 0.345 69 A N 2.115 124.925 122.820 -0.017 0.000 1.897 69 A HA 0.058 4.378 4.320 -0.000 0.000 0.215 69 A C 0.785 178.355 177.584 -0.023 0.000 1.181 69 A CA 1.365 53.392 52.037 -0.018 0.000 0.620 69 A CB -0.301 18.693 19.000 -0.011 0.000 0.821 69 A HN 0.812 nan 8.150 nan 0.000 0.443 70 N N 1.238 119.923 118.700 -0.025 0.000 2.558 70 N HA 0.286 5.026 4.740 -0.000 0.000 0.233 70 N C -0.726 174.761 175.510 -0.039 0.000 1.038 70 N CA -0.198 52.831 53.050 -0.034 0.000 0.934 70 N CB 0.671 39.138 38.487 -0.033 0.000 1.175 70 N HN 0.549 nan 8.380 nan 0.000 0.512 71 Q N 0.485 120.259 119.800 -0.044 0.000 2.207 71 Q HA 0.530 4.870 4.340 -0.000 0.000 0.237 71 Q C -0.431 175.536 176.000 -0.054 0.000 0.998 71 Q CA -0.986 54.790 55.803 -0.045 0.000 0.951 71 Q CB 1.699 30.411 28.738 -0.043 0.000 1.213 71 Q HN 0.174 nan 8.270 nan 0.000 0.499 72 V N 1.388 121.272 119.914 -0.050 0.000 2.370 72 V HA 0.292 4.412 4.120 -0.000 0.000 0.283 72 V C -0.456 175.606 176.094 -0.053 0.000 1.023 72 V CA -0.523 61.745 62.300 -0.053 0.000 0.857 72 V CB 1.532 33.328 31.823 -0.044 0.000 0.985 72 V HN 0.435 nan 8.190 nan 0.000 0.443 73 V N 4.788 124.673 119.914 -0.049 0.000 2.547 73 V HA 0.736 4.856 4.120 -0.000 0.000 0.299 73 V C 0.109 176.197 176.094 -0.011 0.000 1.040 73 V CA -0.183 62.097 62.300 -0.033 0.000 0.913 73 V CB 2.321 34.136 31.823 -0.013 0.000 0.992 73 V HN 1.007 nan 8.190 nan 0.000 0.449 74 S N 3.751 119.444 115.700 -0.012 0.000 2.548 74 S HA 0.819 5.289 4.470 -0.000 0.000 0.286 74 S C -1.126 173.579 174.600 0.174 0.000 1.098 74 S CA -0.672 57.559 58.200 0.053 0.000 0.930 74 S CB 1.927 65.126 63.200 -0.003 0.000 1.070 74 S HN 1.157 nan 8.310 nan 0.000 0.480 75 V N 1.212 121.264 119.914 0.230 0.000 2.638 75 V HA 0.925 5.045 4.120 -0.000 0.000 0.306 75 V C -0.166 175.885 176.094 -0.072 0.000 1.052 75 V CA 0.180 62.572 62.300 0.154 0.000 0.885 75 V CB 1.325 33.167 31.823 0.032 0.000 0.999 75 V HN 1.432 nan 8.190 nan 0.000 0.424 76 G N 4.476 113.044 108.800 -0.388 0.000 2.626 76 G HA2 0.935 4.894 3.960 -0.000 0.000 0.304 76 G HA3 0.935 4.894 3.960 -0.000 0.000 0.304 76 G C -0.682 173.942 174.900 -0.459 0.000 1.385 76 G CA -0.104 44.602 45.100 -0.657 0.000 0.957 76 G HN 1.744 nan 8.290 nan 0.000 0.504 77 A N 2.038 124.604 122.820 -0.423 0.000 2.594 77 A HA 0.713 5.033 4.320 -0.000 0.000 0.296 77 A C -2.042 175.368 177.584 -0.290 0.000 1.061 77 A CA -0.668 51.164 52.037 -0.341 0.000 0.689 77 A CB 2.254 21.000 19.000 -0.424 0.000 1.280 77 A HN 0.601 nan 8.150 nan 0.000 0.406 78 D N 1.196 121.497 120.400 -0.166 0.000 2.549 78 D HA 0.631 5.270 4.640 -0.000 0.000 0.251 78 D C -0.697 175.624 176.300 0.035 0.000 1.153 78 D CA -0.061 53.878 54.000 -0.102 0.000 0.861 78 D CB 0.908 41.639 40.800 -0.115 0.000 1.207 78 D HN 0.703 nan 8.370 nan 0.000 0.543 79 I N 0.210 120.865 120.570 0.142 0.000 2.582 79 I HA 0.869 5.039 4.170 -0.000 0.000 0.292 79 I C -1.055 175.205 176.117 0.237 0.000 1.066 79 I CA -1.335 60.084 61.300 0.198 0.000 1.053 79 I CB 2.222 40.347 38.000 0.209 0.000 1.241 79 I HN 0.371 nan 8.210 nan 0.000 0.421 80 A N 5.668 128.610 122.820 0.204 0.000 2.273 80 A HA 0.775 5.095 4.320 -0.000 0.000 0.315 80 A C -1.329 176.308 177.584 0.088 0.000 1.256 80 A CA -0.283 51.931 52.037 0.295 0.000 0.851 80 A CB 0.512 19.761 19.000 0.416 0.000 1.172 80 A HN 0.564 nan 8.150 nan 0.000 0.508 81 F N 1.282 121.325 119.950 0.155 0.000 2.421 81 F HA 0.302 4.829 4.527 -0.000 0.000 0.337 81 F C 1.047 176.844 175.800 -0.005 0.000 1.105 81 F CA -0.696 57.346 58.000 0.069 0.000 1.049 81 F CB 1.730 40.773 39.000 0.072 0.000 1.139 81 F HN 0.675 nan 8.300 nan 0.000 0.479 82 D N 1.609 122.148 120.400 0.232 0.000 2.178 82 D HA 0.026 4.666 4.640 -0.000 0.000 0.202 82 D C 0.568 176.898 176.300 0.050 0.000 0.974 82 D CA 0.953 55.009 54.000 0.094 0.000 0.841 82 D CB 0.217 41.059 40.800 0.070 0.000 0.953 82 D HN 0.443 nan 8.370 nan 0.000 0.478 83 A N -0.104 122.749 122.820 0.057 0.000 2.350 83 A HA 0.392 4.712 4.320 -0.000 0.000 0.318 83 A C -0.663 176.930 177.584 0.016 0.000 1.132 83 A CA -0.581 51.457 52.037 0.002 0.000 0.811 83 A CB 1.398 20.372 19.000 -0.045 0.000 1.313 83 A HN -0.116 nan 8.150 nan 0.000 0.454 84 D N 1.522 121.926 120.400 0.006 0.000 2.564 84 D HA 0.325 4.964 4.640 -0.000 0.000 0.226 84 D C -2.325 173.972 176.300 -0.005 0.000 1.149 84 D CA -1.802 52.232 54.000 0.057 0.000 0.994 84 D CB 0.263 41.104 40.800 0.068 0.000 1.029 84 D HN 0.082 nan 8.370 nan 0.000 0.517 85 P HA 0.067 nan 4.420 nan 0.000 0.267 85 P C -0.397 176.897 177.300 -0.009 0.000 1.328 85 P CA -0.445 62.486 63.100 -0.282 0.000 0.990 85 P CB 0.030 31.234 31.700 -0.827 0.000 1.168 86 K N 4.219 124.613 120.400 -0.010 0.000 2.036 86 K HA 0.006 4.326 4.320 -0.000 0.000 0.246 86 K C 0.153 176.796 176.600 0.072 0.000 1.189 86 K CA 0.719 57.021 56.287 0.025 0.000 1.255 86 K CB -1.755 30.734 32.500 -0.018 0.000 0.909 86 K HN 0.475 nan 8.250 nan 0.000 0.382 87 F N 0.837 120.736 119.950 -0.085 0.000 2.577 87 F HA 0.702 5.229 4.527 -0.000 0.000 0.318 87 F C -0.326 175.551 175.800 0.128 0.000 1.065 87 F CA -1.946 56.040 58.000 -0.023 0.000 0.929 87 F CB 1.142 40.057 39.000 -0.142 0.000 1.237 87 F HN 0.158 nan 8.300 nan 0.000 0.468 88 F N 1.494 121.451 119.950 0.012 0.000 2.457 88 F HA 0.977 5.504 4.527 -0.000 0.000 0.330 88 F C -0.582 175.227 175.800 0.014 0.000 1.069 88 F CA -1.100 56.841 58.000 -0.098 0.000 1.009 88 F CB 0.890 39.871 39.000 -0.031 0.000 1.276 88 F HN 0.810 nan 8.300 nan 0.000 0.492 89 A N 0.402 123.277 122.820 0.090 0.000 2.435 89 A HA 0.939 5.259 4.320 -0.000 0.000 0.296 89 A C -0.920 176.814 177.584 0.250 0.000 1.147 89 A CA -0.196 51.814 52.037 -0.045 0.000 0.775 89 A CB 1.037 19.905 19.000 -0.219 0.000 1.340 89 A HN 1.935 nan 8.150 nan 0.000 0.427 90 C N -0.732 118.692 119.300 0.206 0.000 3.045 90 C HA 0.536 4.996 4.460 -0.000 0.000 0.338 90 C C -1.441 173.752 174.990 0.339 0.000 1.267 90 C CA -0.923 58.289 59.018 0.323 0.000 1.177 90 C CB -0.083 27.860 27.740 0.338 0.000 1.380 90 C HN 0.992 nan 8.230 nan 0.000 0.469 91 L N 2.724 124.176 121.223 0.382 0.000 2.292 91 L HA 0.706 5.046 4.340 -0.000 0.000 0.284 91 L C -0.027 177.064 176.870 0.368 0.000 1.065 91 L CA 0.079 55.160 54.840 0.402 0.000 0.806 91 L CB 1.577 43.884 42.059 0.413 0.000 1.175 91 L HN 0.842 nan 8.230 nan 0.000 0.431 92 V N 3.364 123.481 119.914 0.339 0.000 2.667 92 V HA 0.598 4.718 4.120 -0.000 0.000 0.308 92 V C -0.056 176.243 176.094 0.340 0.000 1.048 92 V CA -1.018 61.482 62.300 0.334 0.000 0.928 92 V CB 1.999 34.063 31.823 0.402 0.000 1.004 92 V HN 0.778 nan 8.190 nan 0.000 0.444 93 R N 3.500 124.197 120.500 0.329 0.000 2.443 93 R HA 0.470 4.810 4.340 -0.000 0.000 0.287 93 R C -1.684 174.789 176.300 0.287 0.000 1.425 93 R CA -0.380 55.885 56.100 0.274 0.000 1.300 93 R CB 0.993 31.535 30.300 0.404 0.000 1.129 93 R HN 0.858 nan 8.270 nan 0.000 0.577 94 F N 1.546 121.649 119.950 0.255 0.000 2.482 94 F HA 0.535 5.062 4.527 -0.000 0.000 0.331 94 F C -0.212 175.758 175.800 0.284 0.000 1.115 94 F CA -0.980 57.165 58.000 0.241 0.000 0.955 94 F CB 1.199 40.322 39.000 0.205 0.000 1.136 94 F HN 0.234 nan 8.300 nan 0.000 0.452 95 E N 1.848 122.283 120.200 0.391 0.000 2.254 95 E HA 0.665 5.015 4.350 -0.000 0.000 0.261 95 E C -1.000 175.871 176.600 0.452 0.000 1.051 95 E CA -1.136 55.474 56.400 0.350 0.000 0.902 95 E CB 1.869 31.686 29.700 0.194 0.000 1.168 95 E HN 0.673 nan 8.360 nan 0.000 0.423 96 S N -0.454 115.503 115.700 0.427 0.000 2.547 96 S HA 0.164 4.634 4.470 -0.000 0.000 0.270 96 S C -0.007 174.755 174.600 0.270 0.000 1.150 96 S CA -0.128 58.274 58.200 0.336 0.000 0.850 96 S CB 1.414 64.816 63.200 0.337 0.000 1.118 96 S HN 0.606 nan 8.310 nan 0.000 0.461 97 S N 1.573 117.381 115.700 0.181 0.000 2.548 97 S HA 0.339 4.809 4.470 -0.000 0.000 0.215 97 S C 0.610 175.291 174.600 0.135 0.000 0.976 97 S CA 0.685 58.967 58.200 0.137 0.000 0.908 97 S CB -0.279 62.979 63.200 0.097 0.000 0.781 97 S HN 1.325 nan 8.310 nan 0.000 0.519 98 S N -0.086 115.707 115.700 0.155 0.000 2.607 98 S HA 0.570 5.040 4.470 -0.000 0.000 0.273 98 S C -0.728 173.964 174.600 0.153 0.000 1.148 98 S CA -0.634 57.646 58.200 0.133 0.000 0.833 98 S CB 1.257 64.508 63.200 0.086 0.000 1.130 98 S HN 0.244 nan 8.310 nan 0.000 0.470 99 V N 4.186 124.182 119.914 0.136 0.000 2.583 99 V HA 0.167 4.287 4.120 -0.000 0.000 0.302 99 V C -1.698 174.412 176.094 0.026 0.000 1.033 99 V CA -0.199 62.171 62.300 0.117 0.000 1.194 99 V CB -0.693 31.188 31.823 0.096 0.000 0.879 99 V HN 0.774 nan 8.190 nan 0.000 0.482 100 P HA 0.399 nan 4.420 nan 0.000 0.278 100 P C 0.283 177.540 177.300 -0.072 0.000 1.258 100 P CA -0.343 62.690 63.100 -0.111 0.000 0.811 100 P CB 1.210 32.798 31.700 -0.187 0.000 1.063 101 T N -4.714 109.788 114.554 -0.086 0.000 3.130 101 T HA 0.232 4.582 4.350 -0.000 0.000 0.288 101 T C -0.045 174.593 174.700 -0.103 0.000 0.936 101 T CA -0.094 61.969 62.100 -0.061 0.000 0.897 101 T CB -0.502 68.339 68.868 -0.045 0.000 1.178 101 T HN 0.580 nan 8.240 nan 0.000 0.543 102 T N 0.843 115.286 114.554 -0.185 0.000 3.291 102 T HA 0.505 4.855 4.350 -0.000 0.000 0.344 102 T C -0.898 173.529 174.700 -0.455 0.000 1.293 102 T CA -0.903 61.049 62.100 -0.247 0.000 1.108 102 T CB 1.402 70.163 68.868 -0.178 0.000 1.231 102 T HN 0.235 nan 8.240 nan 0.000 0.474 103 L N 4.676 125.570 121.223 -0.547 0.000 2.791 103 L HA 0.256 4.596 4.340 -0.000 0.000 0.276 103 L C -1.990 174.576 176.870 -0.507 0.000 1.136 103 L CA -0.403 53.960 54.840 -0.795 0.000 1.008 103 L CB -0.078 41.651 42.059 -0.549 0.000 1.348 103 L HN 0.433 nan 8.230 nan 0.000 0.476 104 P HA 0.125 nan 4.420 nan 0.000 0.288 104 P C 0.887 178.165 177.300 -0.038 0.000 1.291 104 P CA -0.163 62.836 63.100 -0.168 0.000 0.766 104 P CB 0.156 31.814 31.700 -0.069 0.000 1.242 105 T N -1.654 112.926 114.554 0.044 0.000 2.624 105 T HA -0.121 4.228 4.350 -0.000 0.000 0.268 105 T C 0.999 175.839 174.700 0.234 0.000 1.041 105 T CA 1.738 63.909 62.100 0.118 0.000 1.159 105 T CB -0.907 68.014 68.868 0.088 0.000 0.863 105 T HN 0.649 nan 8.240 nan 0.000 0.434 106 A N 1.302 124.258 122.820 0.228 0.000 2.318 106 A HA 0.712 5.032 4.320 -0.000 0.000 0.324 106 A C -0.680 177.121 177.584 0.363 0.000 1.170 106 A CA -1.115 51.067 52.037 0.241 0.000 0.810 106 A CB 0.565 19.643 19.000 0.129 0.000 1.198 106 A HN 0.626 nan 8.150 nan 0.000 0.484 107 Y N -0.537 119.808 120.300 0.075 0.000 2.670 107 Y HA 0.778 5.328 4.550 -0.000 0.000 0.334 107 Y C -1.323 174.597 175.900 0.033 0.000 1.185 107 Y CA -1.372 56.799 58.100 0.117 0.000 1.053 107 Y CB 1.298 39.843 38.460 0.140 0.000 1.298 107 Y HN 0.434 nan 8.280 nan 0.000 0.459 108 D N 1.057 121.447 120.400 -0.017 0.000 2.619 108 D HA 0.487 5.127 4.640 -0.000 0.000 0.241 108 D C -1.586 174.442 176.300 -0.452 0.000 1.087 108 D CA -0.489 53.330 54.000 -0.301 0.000 0.851 108 D CB 3.316 43.987 40.800 -0.215 0.000 1.474 108 D HN 0.478 nan 8.370 nan 0.000 0.478 109 V N 2.768 122.317 119.914 -0.609 0.000 2.604 109 V HA 0.485 4.605 4.120 -0.000 0.000 0.305 109 V C -1.560 174.194 176.094 -0.568 0.000 1.043 109 V CA -0.428 61.595 62.300 -0.463 0.000 0.888 109 V CB 1.346 33.100 31.823 -0.115 0.000 0.995 109 V HN 0.397 nan 8.190 nan 0.000 0.429 110 Y N 5.566 125.937 120.300 0.118 0.000 2.462 110 Y HA 0.635 5.185 4.550 -0.000 0.000 0.346 110 Y C -2.294 173.682 175.900 0.126 0.000 0.976 110 Y CA -3.213 54.946 58.100 0.098 0.000 1.044 110 Y CB 1.393 39.907 38.460 0.091 0.000 1.230 110 Y HN 0.467 nan 8.280 nan 0.000 0.455 111 P HA 0.210 nan 4.420 nan 0.000 0.271 111 P C -0.916 176.510 177.300 0.210 0.000 1.216 111 P CA 0.015 63.234 63.100 0.197 0.000 0.771 111 P CB 0.832 32.611 31.700 0.133 0.000 0.864 112 L N 3.118 124.481 121.223 0.233 0.000 2.342 112 L HA 0.320 4.660 4.340 -0.000 0.000 0.276 112 L C 0.652 177.641 176.870 0.198 0.000 0.997 112 L CA -0.774 54.201 54.840 0.224 0.000 0.838 112 L CB 1.189 43.431 42.059 0.305 0.000 1.224 112 L HN 0.336 nan 8.230 nan 0.000 0.416 113 N N 2.448 121.225 118.700 0.130 0.000 2.374 113 N HA 0.047 4.787 4.740 -0.000 0.000 0.298 113 N C 0.165 175.725 175.510 0.084 0.000 1.273 113 N CA 0.179 53.288 53.050 0.099 0.000 1.093 113 N CB 0.317 38.838 38.487 0.057 0.000 1.486 113 N HN 0.742 nan 8.380 nan 0.000 0.488 114 G N 1.541 110.432 108.800 0.152 0.000 2.667 114 G HA2 0.594 4.554 3.960 -0.000 0.000 0.310 114 G HA3 0.594 4.554 3.960 -0.000 0.000 0.310 114 G C -0.844 174.098 174.900 0.069 0.000 1.259 114 G CA -0.689 44.454 45.100 0.071 0.000 1.019 114 G HN 0.374 nan 8.290 nan 0.000 0.496 115 R N 0.162 120.603 120.500 -0.099 0.000 2.360 115 R HA 0.423 4.763 4.340 -0.000 0.000 0.318 115 R C -0.806 175.562 176.300 0.112 0.000 0.950 115 R CA -0.825 55.286 56.100 0.017 0.000 0.837 115 R CB 0.715 30.990 30.300 -0.042 0.000 1.165 115 R HN 0.495 nan 8.270 nan 0.000 0.458 116 H N 1.543 120.759 119.070 0.243 0.000 2.467 116 H HA 0.332 4.888 4.556 -0.000 0.000 0.326 116 H C -0.808 174.643 175.328 0.205 0.000 1.094 116 H CA 0.024 56.232 56.048 0.266 0.000 1.253 116 H CB 1.582 31.435 29.762 0.151 0.000 1.439 116 H HN 0.478 nan 8.280 nan 0.000 0.479 117 D N 2.984 123.627 120.400 0.405 0.000 2.318 117 D HA 0.233 4.873 4.640 -0.000 0.000 0.233 117 D C 0.696 177.189 176.300 0.321 0.000 1.348 117 D CA 0.396 54.585 54.000 0.314 0.000 0.983 117 D CB 0.582 41.550 40.800 0.280 0.000 1.416 117 D HN 0.912 nan 8.370 nan 0.000 0.558 118 G N 2.821 111.762 108.800 0.235 0.000 2.550 118 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.277 118 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.277 118 G C 0.834 175.882 174.900 0.247 0.000 1.190 118 G CA 0.116 45.317 45.100 0.168 0.000 0.971 118 G HN 0.768 nan 8.290 nan 0.000 0.559 119 G N -0.338 108.524 108.800 0.103 0.000 3.332 119 G HA2 0.464 4.424 3.960 -0.000 0.000 0.242 119 G HA3 0.464 4.424 3.960 -0.000 0.000 0.242 119 G C 0.075 175.119 174.900 0.239 0.000 1.276 119 G CA 0.197 45.434 45.100 0.230 0.000 0.988 119 G HN 0.568 nan 8.290 nan 0.000 0.517 120 Y N -0.872 119.661 120.300 0.388 0.000 2.393 120 Y HA 0.523 5.072 4.550 -0.000 0.000 0.341 120 Y C -0.923 175.219 175.900 0.404 0.000 0.988 120 Y CA -1.417 56.872 58.100 0.315 0.000 1.078 120 Y CB 2.317 40.897 38.460 0.201 0.000 1.203 120 Y HN 0.106 nan 8.280 nan 0.000 0.453 121 Y N 2.425 122.939 120.300 0.358 0.000 2.386 121 Y HA 0.496 5.046 4.550 -0.000 0.000 0.334 121 Y C -1.089 174.856 175.900 0.075 0.000 1.002 121 Y CA -0.639 57.566 58.100 0.175 0.000 1.068 121 Y CB 1.703 40.338 38.460 0.292 0.000 1.203 121 Y HN 0.594 nan 8.280 nan 0.000 0.443 122 T N 4.298 118.393 114.554 -0.765 0.000 2.893 122 T HA 0.691 5.041 4.350 -0.000 0.000 0.293 122 T C -1.523 172.645 174.700 -0.887 0.000 1.027 122 T CA -0.936 60.779 62.100 -0.641 0.000 0.988 122 T CB 1.796 70.466 68.868 -0.332 0.000 1.043 122 T HN 0.537 nan 8.240 nan 0.000 0.461 123 V N 1.491 121.026 119.914 -0.631 0.000 2.915 123 V HA 0.657 4.777 4.120 -0.000 0.000 0.282 123 V C -1.978 173.917 176.094 -0.330 0.000 1.445 123 V CA -0.721 61.306 62.300 -0.455 0.000 0.953 123 V CB 2.172 33.733 31.823 -0.436 0.000 1.140 123 V HN 0.954 nan 8.190 nan 0.000 0.440 124 K N 4.355 124.621 120.400 -0.224 0.000 2.664 124 K HA 0.674 4.994 4.320 -0.000 0.000 0.234 124 K C -1.436 175.116 176.600 -0.080 0.000 0.980 124 K CA -0.341 55.835 56.287 -0.185 0.000 0.996 124 K CB 0.958 33.349 32.500 -0.183 0.000 1.190 124 K HN 0.808 nan 8.250 nan 0.000 0.479 125 D N 1.352 121.733 120.400 -0.032 0.000 2.692 125 D HA 0.532 5.172 4.640 -0.000 0.000 0.303 125 D C -1.488 174.844 176.300 0.054 0.000 1.278 125 D CA -0.307 53.704 54.000 0.018 0.000 0.852 125 D CB 1.702 42.519 40.800 0.029 0.000 1.375 125 D HN 0.562 nan 8.370 nan 0.000 0.453 126 C N -0.148 119.178 119.300 0.045 0.000 3.173 126 C HA 0.950 5.410 4.460 -0.000 0.000 0.310 126 C C -0.664 174.335 174.990 0.016 0.000 1.306 126 C CA -0.798 58.241 59.018 0.035 0.000 1.426 126 C CB 0.641 28.390 27.740 0.015 0.000 1.800 126 C HN 0.493 nan 8.230 nan 0.000 0.470 127 V N -1.307 118.601 119.914 -0.009 0.000 3.159 127 V HA 0.912 5.032 4.120 -0.000 0.000 0.308 127 V C -0.144 175.882 176.094 -0.113 0.000 1.190 127 V CA -0.373 61.891 62.300 -0.061 0.000 1.037 127 V CB 1.461 33.237 31.823 -0.079 0.000 1.060 127 V HN 1.231 nan 8.190 nan 0.000 0.437 128 T N 1.137 115.597 114.554 -0.156 0.000 2.770 128 T HA 0.764 5.113 4.350 -0.000 0.000 0.297 128 T C -0.499 174.060 174.700 -0.235 0.000 0.997 128 T CA -0.456 61.553 62.100 -0.151 0.000 0.949 128 T CB 0.539 69.348 68.868 -0.098 0.000 0.941 128 T HN 0.642 nan 8.240 nan 0.000 0.457 129 I N 2.918 123.368 120.570 -0.201 0.000 2.562 129 I HA 0.360 4.530 4.170 -0.000 0.000 0.301 129 I C -0.002 176.066 176.117 -0.082 0.000 1.003 129 I CA -1.373 59.812 61.300 -0.191 0.000 1.127 129 I CB 1.471 39.394 38.000 -0.128 0.000 1.304 129 I HN 0.726 nan 8.210 nan 0.000 0.446 130 D N 4.841 125.219 120.400 -0.037 0.000 2.358 130 D HA 0.090 4.730 4.640 -0.000 0.000 0.258 130 D C 1.040 177.334 176.300 -0.010 0.000 1.223 130 D CA -0.350 53.641 54.000 -0.014 0.000 0.886 130 D CB 1.722 42.529 40.800 0.011 0.000 1.120 130 D HN 0.381 nan 8.370 nan 0.000 0.482 131 V N -0.134 119.765 119.914 -0.025 0.000 3.608 131 V HA 0.114 4.234 4.120 -0.000 0.000 0.269 131 V C 0.973 177.047 176.094 -0.034 0.000 1.245 131 V CA -0.172 62.107 62.300 -0.035 0.000 1.138 131 V CB -0.920 30.873 31.823 -0.049 0.000 0.841 131 V HN 0.378 nan 8.190 nan 0.000 0.451 132 L N 2.229 123.440 121.223 -0.019 0.000 2.371 132 L HA 0.424 4.764 4.340 -0.000 0.000 0.272 132 L C -2.141 174.727 176.870 -0.003 0.000 1.124 132 L CA -1.805 53.026 54.840 -0.015 0.000 0.816 132 L CB 0.277 42.331 42.059 -0.008 0.000 1.129 132 L HN 0.048 nan 8.230 nan 0.000 0.448 133 P HA 0.084 nan 4.420 nan 0.000 0.267 133 P C -0.121 177.197 177.300 0.029 0.000 1.205 133 P CA -0.144 62.966 63.100 0.017 0.000 0.765 133 P CB 0.446 32.156 31.700 0.016 0.000 0.828 134 R N 0.790 121.316 120.500 0.044 0.000 2.323 134 R HA 0.079 4.419 4.340 -0.000 0.000 0.198 134 R C 0.146 176.474 176.300 0.045 0.000 0.988 134 R CA 0.659 56.786 56.100 0.045 0.000 1.041 134 R CB -0.396 29.938 30.300 0.057 0.000 0.926 134 R HN 0.535 nan 8.270 nan 0.000 0.476 135 T N -1.016 113.567 114.554 0.048 0.000 2.916 135 T HA 0.231 4.581 4.350 -0.000 0.000 0.305 135 T C -2.301 172.424 174.700 0.042 0.000 1.119 135 T CA -1.709 60.420 62.100 0.048 0.000 1.008 135 T CB 2.524 71.427 68.868 0.060 0.000 1.129 135 T HN -0.275 nan 8.240 nan 0.000 0.480 136 P HA -0.112 nan 4.420 nan 0.000 0.210 136 P C 1.856 179.176 177.300 0.033 0.000 1.185 136 P CA 1.608 64.726 63.100 0.030 0.000 0.924 136 P CB -0.479 31.238 31.700 0.028 0.000 0.786 137 G N -0.947 107.877 108.800 0.040 0.000 2.422 137 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.218 137 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.218 137 G C 0.877 175.810 174.900 0.055 0.000 1.140 137 G CA 0.216 45.343 45.100 0.045 0.000 0.775 137 G HN 0.285 nan 8.290 nan 0.000 0.545 138 N N 0.802 119.542 118.700 0.066 0.000 2.237 138 N HA 0.037 4.776 4.740 -0.000 0.000 0.222 138 N C -0.322 175.220 175.510 0.053 0.000 1.311 138 N CA 0.454 53.557 53.050 0.089 0.000 0.880 138 N CB 0.183 38.731 38.487 0.102 0.000 1.106 138 N HN 0.081 nan 8.380 nan 0.000 0.435 139 N N -0.200 118.538 118.700 0.064 0.000 2.461 139 N HA 0.192 4.932 4.740 -0.000 0.000 0.284 139 N C -1.338 174.067 175.510 -0.174 0.000 1.049 139 N CA -0.421 52.580 53.050 -0.082 0.000 0.889 139 N CB 2.274 40.700 38.487 -0.102 0.000 1.365 139 N HN 0.184 nan 8.380 nan 0.000 0.499 140 V N 3.992 123.768 119.914 -0.230 0.000 2.583 140 V HA 0.403 4.523 4.120 -0.000 0.000 0.287 140 V C -1.095 174.721 176.094 -0.462 0.000 1.051 140 V CA 0.097 62.285 62.300 -0.188 0.000 1.010 140 V CB 0.096 31.867 31.823 -0.087 0.000 0.988 140 V HN 0.462 nan 8.190 nan 0.000 0.478 141 Y N 3.785 123.877 120.300 -0.346 0.000 2.485 141 Y HA 0.721 5.271 4.550 -0.000 0.000 0.345 141 Y C 0.060 175.698 175.900 -0.437 0.000 0.998 141 Y CA -0.847 56.956 58.100 -0.494 0.000 1.059 141 Y CB 2.276 40.164 38.460 -0.954 0.000 1.234 141 Y HN 0.421 nan 8.280 nan 0.000 0.461 142 V N 1.262 121.124 119.914 -0.088 0.000 2.823 142 V HA 0.966 5.086 4.120 -0.000 0.000 0.312 142 V C -0.067 176.067 176.094 0.067 0.000 1.072 142 V CA -0.478 61.833 62.300 0.017 0.000 0.937 142 V CB 1.897 33.746 31.823 0.043 0.000 1.013 142 V HN 0.972 nan 8.190 nan 0.000 0.430 143 G N 1.508 110.409 108.800 0.169 0.000 2.550 143 G HA2 0.559 4.519 3.960 -0.000 0.000 0.293 143 G HA3 0.559 4.519 3.960 -0.000 0.000 0.293 143 G C -2.131 172.965 174.900 0.326 0.000 1.402 143 G CA -0.605 44.622 45.100 0.212 0.000 0.784 143 G HN 0.573 nan 8.290 nan 0.000 0.482 144 F N 1.241 121.283 119.950 0.154 0.000 2.411 144 F HA 0.787 5.314 4.527 -0.000 0.000 0.352 144 F C 0.021 175.905 175.800 0.141 0.000 1.123 144 F CA -1.090 57.011 58.000 0.169 0.000 1.044 144 F CB 1.487 40.591 39.000 0.173 0.000 1.135 144 F HN 0.449 nan 8.300 nan 0.000 0.461 145 M N 9.486 128.822 119.600 -0.440 0.000 2.197 145 M HA 0.524 5.004 4.480 -0.000 0.000 0.301 145 M C -1.703 174.243 176.300 -0.591 0.000 0.987 145 M CA -0.821 54.224 55.300 -0.426 0.000 0.921 145 M CB 1.542 34.109 32.600 -0.055 0.000 1.569 145 M HN 0.459 nan 8.290 nan 0.000 0.431 146 V N 2.918 122.463 119.914 -0.615 0.000 2.743 146 V HA 0.726 4.846 4.120 -0.000 0.000 0.301 146 V C -1.173 174.913 176.094 -0.015 0.000 1.057 146 V CA -0.286 61.873 62.300 -0.235 0.000 1.006 146 V CB 1.671 33.419 31.823 -0.125 0.000 1.024 146 V HN 0.968 nan 8.190 nan 0.000 0.473 147 W N 2.914 124.101 121.300 -0.189 0.000 3.425 147 W HA 0.722 5.382 4.660 -0.000 0.000 0.318 147 W C -0.925 175.558 176.519 -0.061 0.000 1.201 147 W CA -0.130 57.109 57.345 -0.177 0.000 1.212 147 W CB 1.898 30.941 29.460 -0.695 0.000 1.355 147 W HN 1.015 nan 8.180 nan 0.000 0.515 148 S N 2.713 118.535 115.700 0.203 0.000 2.643 148 S HA 0.219 4.689 4.470 -0.000 0.000 0.266 148 S C -1.416 173.142 174.600 -0.069 0.000 1.130 148 S CA -0.760 57.444 58.200 0.006 0.000 0.817 148 S CB 1.118 63.971 63.200 -0.579 0.000 1.107 148 S HN 0.515 nan 8.310 nan 0.000 0.471 149 N N 1.361 120.019 118.700 -0.070 0.000 3.188 149 N HA 0.303 5.043 4.740 -0.000 0.000 0.279 149 N C -0.923 174.527 175.510 -0.101 0.000 1.213 149 N CA -0.231 52.804 53.050 -0.025 0.000 1.138 149 N CB -0.163 38.334 38.487 0.015 0.000 1.417 149 N HN 0.336 nan 8.380 nan 0.000 0.526 150 F N 0.852 120.717 119.950 -0.141 0.000 2.602 150 F HA -0.018 4.509 4.527 -0.000 0.000 0.367 150 F C 1.344 177.041 175.800 -0.172 0.000 1.126 150 F CA 0.439 58.319 58.000 -0.199 0.000 1.321 150 F CB 0.782 39.622 39.000 -0.267 0.000 1.094 150 F HN 0.100 nan 8.300 nan 0.000 0.594 151 T N 3.504 118.051 114.554 -0.010 0.000 2.779 151 T HA 0.568 4.917 4.350 -0.000 0.000 0.280 151 T C -0.202 174.470 174.700 -0.045 0.000 0.987 151 T CA -0.687 61.388 62.100 -0.042 0.000 0.966 151 T CB 0.896 69.721 68.868 -0.073 0.000 0.933 151 T HN 0.806 nan 8.240 nan 0.000 0.442 152 A N 3.474 126.258 122.820 -0.060 0.000 2.616 152 A HA 0.456 4.776 4.320 -0.000 0.000 0.234 152 A C 0.853 178.389 177.584 -0.081 0.000 1.024 152 A CA 0.683 52.668 52.037 -0.087 0.000 0.758 152 A CB -0.154 18.796 19.000 -0.083 0.000 0.939 152 A HN 0.942 nan 8.150 nan 0.000 0.510 153 T N 1.332 115.830 114.554 -0.095 0.000 2.669 153 T HA 0.480 4.830 4.350 -0.000 0.000 0.283 153 T C -1.323 173.347 174.700 -0.049 0.000 1.967 153 T CA -0.497 61.567 62.100 -0.061 0.000 0.941 153 T CB 0.327 69.161 68.868 -0.057 0.000 2.124 153 T HN 0.823 nan 8.240 nan 0.000 0.439 154 K N 0.040 120.453 120.400 0.020 0.000 2.395 154 K HA 0.818 5.138 4.320 -0.000 0.000 0.247 154 K C -1.018 175.692 176.600 0.182 0.000 0.973 154 K CA -0.691 55.618 56.287 0.037 0.000 0.828 154 K CB 1.929 34.432 32.500 0.006 0.000 1.272 154 K HN 0.912 nan 8.250 nan 0.000 0.439 155 C N -0.420 118.932 119.300 0.087 0.000 3.090 155 C HA 0.864 5.324 4.460 -0.000 0.000 0.305 155 C C -1.313 173.645 174.990 -0.053 0.000 1.292 155 C CA -1.001 58.039 59.018 0.037 0.000 1.482 155 C CB 1.471 29.104 27.740 -0.178 0.000 1.897 155 C HN 1.094 nan 8.230 nan 0.000 0.469 156 R N 1.690 122.246 120.500 0.093 0.000 2.752 156 R HA 0.939 5.279 4.340 -0.000 0.000 0.271 156 R C -0.012 176.553 176.300 0.443 0.000 1.026 156 R CA -0.010 56.264 56.100 0.290 0.000 0.901 156 R CB 1.095 31.509 30.300 0.189 0.000 1.243 156 R HN 2.670 nan 8.270 nan 0.000 0.463 157 G N 0.173 109.213 108.800 0.401 0.000 2.331 157 G HA2 0.188 4.148 3.960 -0.000 0.000 0.479 157 G HA3 0.188 4.148 3.960 -0.000 0.000 0.479 157 G C -1.518 173.295 174.900 -0.146 0.000 1.262 157 G CA -0.506 44.697 45.100 0.172 0.000 1.029 157 G HN 0.953 nan 8.290 nan 0.000 0.487 158 L N -3.061 118.065 121.223 -0.162 0.000 2.393 158 L HA 0.983 5.323 4.340 -0.000 0.000 0.260 158 L C -1.114 175.641 176.870 -0.191 0.000 1.002 158 L CA -1.324 53.355 54.840 -0.268 0.000 0.818 158 L CB 2.008 43.998 42.059 -0.116 0.000 1.369 158 L HN 0.857 nan 8.230 nan 0.000 0.412 159 V N 1.269 121.086 119.914 -0.160 0.000 2.638 159 V HA 0.594 4.714 4.120 -0.000 0.000 0.306 159 V C -0.496 175.635 176.094 0.063 0.000 1.052 159 V CA -0.077 62.205 62.300 -0.029 0.000 0.885 159 V CB 2.216 34.142 31.823 0.173 0.000 0.999 159 V HN 0.910 nan 8.190 nan 0.000 0.424 160 S N 5.077 120.779 115.700 0.004 0.000 2.521 160 S HA 0.841 5.311 4.470 -0.000 0.000 0.295 160 S C -1.361 173.355 174.600 0.193 0.000 1.098 160 S CA -0.403 57.860 58.200 0.105 0.000 0.999 160 S CB 1.336 64.584 63.200 0.081 0.000 1.034 160 S HN 0.469 nan 8.310 nan 0.000 0.483 161 L N 3.987 125.297 121.223 0.145 0.000 2.323 161 L HA 0.782 5.122 4.340 -0.000 0.000 0.265 161 L C -0.464 176.408 176.870 0.004 0.000 1.012 161 L CA -0.352 54.535 54.840 0.079 0.000 0.820 161 L CB 2.064 44.107 42.059 -0.028 0.000 1.334 161 L HN 0.826 nan 8.230 nan 0.000 0.427 162 N N 0.875 119.538 118.700 -0.062 0.000 2.710 162 N HA 0.243 4.983 4.740 -0.000 0.000 0.257 162 N C -1.900 173.549 175.510 -0.101 0.000 1.140 162 N CA -0.557 52.417 53.050 -0.127 0.000 0.953 162 N CB 1.491 39.805 38.487 -0.289 0.000 1.664 162 N HN 0.556 nan 8.380 nan 0.000 0.497 163 Q N 2.957 122.709 119.800 -0.081 0.000 2.462 163 Q HA 0.418 4.758 4.340 -0.000 0.000 0.247 163 Q C -1.068 174.893 176.000 -0.065 0.000 1.044 163 Q CA -0.634 55.130 55.803 -0.066 0.000 0.803 163 Q CB 0.930 29.634 28.738 -0.055 0.000 1.190 163 Q HN 0.385 nan 8.270 nan 0.000 0.507 164 V N 6.848 126.721 119.914 -0.069 0.000 2.456 164 V HA -0.094 4.026 4.120 -0.000 0.000 0.247 164 V C 0.665 176.732 176.094 -0.044 0.000 1.056 164 V CA 1.071 63.336 62.300 -0.058 0.000 1.203 164 V CB -0.305 31.485 31.823 -0.055 0.000 1.185 164 V HN 0.886 nan 8.190 nan 0.000 0.477 165 I N 4.901 125.447 120.570 -0.040 0.000 4.240 165 I HA 0.294 4.464 4.170 -0.000 0.000 0.331 165 I C 0.285 176.386 176.117 -0.027 0.000 1.381 165 I CA -0.062 61.218 61.300 -0.033 0.000 1.136 165 I CB 0.269 38.248 38.000 -0.034 0.000 1.137 165 I HN 0.725 nan 8.210 nan 0.000 0.411 166 K N -0.342 120.043 120.400 -0.026 0.000 2.675 166 K HA 0.359 4.679 4.320 -0.000 0.000 0.280 166 K C -1.489 175.101 176.600 -0.017 0.000 0.993 166 K CA -0.764 55.511 56.287 -0.020 0.000 0.863 166 K CB 1.097 33.586 32.500 -0.018 0.000 1.438 166 K HN -0.170 nan 8.250 nan 0.000 0.389 167 E N 1.948 122.141 120.200 -0.011 0.000 2.214 167 E HA 0.395 4.745 4.350 -0.000 0.000 0.274 167 E C -0.394 176.210 176.600 0.007 0.000 0.977 167 E CA -1.009 55.389 56.400 -0.004 0.000 0.827 167 E CB 1.783 31.481 29.700 -0.003 0.000 1.130 167 E HN 0.436 nan 8.360 nan 0.000 0.394 168 I N 3.670 124.255 120.570 0.024 0.000 2.472 168 I HA 0.111 4.281 4.170 -0.000 0.000 0.290 168 I C 0.252 176.400 176.117 0.053 0.000 1.016 168 I CA -0.699 60.634 61.300 0.054 0.000 1.348 168 I CB 0.757 38.819 38.000 0.104 0.000 1.417 168 I HN 0.332 nan 8.210 nan 0.000 0.521 169 I N 5.298 125.896 120.570 0.047 0.000 2.359 169 I HA 0.465 4.635 4.170 -0.000 0.000 0.294 169 I C -0.184 175.971 176.117 0.063 0.000 0.987 169 I CA -0.815 60.507 61.300 0.037 0.000 1.225 169 I CB 0.460 38.464 38.000 0.007 0.000 1.366 169 I HN 0.634 nan 8.210 nan 0.000 0.466 170 C N 5.461 124.802 119.300 0.068 0.000 2.667 170 C HA 0.774 5.234 4.460 -0.000 0.000 0.323 170 C C 0.139 175.160 174.990 0.052 0.000 1.214 170 C CA -1.128 57.951 59.018 0.101 0.000 1.721 170 C CB 1.075 28.924 27.740 0.181 0.000 2.275 170 C HN 0.975 nan 8.230 nan 0.000 0.491 171 L N 2.168 123.434 121.223 0.071 0.000 2.361 171 L HA 0.372 4.712 4.340 -0.000 0.000 0.278 171 L C -0.040 176.827 176.870 -0.005 0.000 1.113 171 L CA 0.729 55.582 54.840 0.023 0.000 0.849 171 L CB 0.355 42.438 42.059 0.041 0.000 1.155 171 L HN 0.831 nan 8.230 nan 0.000 0.452 172 Q N 6.739 126.443 119.800 -0.160 0.000 2.413 172 Q HA 0.318 4.657 4.340 -0.000 0.000 0.258 172 Q C -1.806 174.104 176.000 -0.151 0.000 1.037 172 Q CA -1.822 53.778 55.803 -0.338 0.000 0.764 172 Q CB 1.329 29.705 28.738 -0.604 0.000 1.217 172 Q HN 0.537 nan 8.270 nan 0.000 0.490 173 P HA -0.159 nan 4.420 nan 0.000 0.221 173 P C 0.710 177.979 177.300 -0.050 0.000 1.145 173 P CA 1.090 64.168 63.100 -0.038 0.000 0.795 173 P CB 0.359 32.052 31.700 -0.010 0.000 0.775 174 L N -1.995 119.188 121.223 -0.067 0.000 2.611 174 L HA 0.121 4.461 4.340 -0.000 0.000 0.229 174 L C 1.337 178.177 176.870 -0.050 0.000 1.137 174 L CA 0.240 55.051 54.840 -0.048 0.000 0.901 174 L CB -0.114 41.928 42.059 -0.029 0.000 1.098 174 L HN -0.001 nan 8.230 nan 0.000 0.456 175 K N 0.000 120.356 120.400 -0.073 0.000 2.780 175 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 175 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 175 K CB 0.000 32.444 32.500 -0.093 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543