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 3cqq_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKAVCVLKGD GPVQGIINFE QKESNGPVKV WGSIKGLTEG LHGFHVHEFG DATA SEQUENCE DNTAGcTSAG PHFNPLSRKH GGXXXXXRHV GDLRNVTADK DGVADVSIED DATA SEQUENCE SVISLSGDHX IIGRTLVVHE KADDLXXXXX XXXXXXXNAG SRLAcGVIGI DATA SEQUENCE AQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.760 174.700 0.101 0.000 1.109 2 T CA 0.000 62.141 62.100 0.068 0.000 1.349 2 T CB 0.000 68.899 68.868 0.052 0.000 0.612 3 K N 0.944 121.400 120.400 0.094 0.000 2.469 3 K HA 0.926 5.246 4.320 -0.000 0.000 0.254 3 K C -0.865 175.792 176.600 0.095 0.000 0.939 3 K CA -0.871 55.493 56.287 0.128 0.000 0.812 3 K CB 2.700 35.276 32.500 0.126 0.000 1.301 3 K HN 0.806 nan 8.250 nan 0.000 0.433 4 A N 1.082 123.985 122.820 0.138 0.000 2.569 4 A HA 0.891 5.211 4.320 -0.000 0.000 0.290 4 A C -1.646 176.059 177.584 0.202 0.000 1.136 4 A CA -0.760 51.343 52.037 0.110 0.000 0.710 4 A CB 1.983 20.968 19.000 -0.026 0.000 1.303 4 A HN 0.416 nan 8.150 nan 0.000 0.413 5 V N -1.112 118.897 119.914 0.159 0.000 3.178 5 V HA 0.688 4.808 4.120 -0.000 0.000 0.302 5 V C -1.593 174.585 176.094 0.140 0.000 1.262 5 V CA -0.236 62.139 62.300 0.126 0.000 1.030 5 V CB 1.861 33.688 31.823 0.005 0.000 1.074 5 V HN 1.773 nan 8.190 nan 0.000 0.438 6 C N 4.754 124.129 119.300 0.126 0.000 2.642 6 C HA 0.764 5.224 4.460 -0.000 0.000 0.344 6 C C -1.002 174.015 174.990 0.045 0.000 1.110 6 C CA -0.322 58.761 59.018 0.109 0.000 1.298 6 C CB 0.838 28.708 27.740 0.217 0.000 1.827 6 C HN 0.836 nan 8.230 nan 0.000 0.467 7 V N 7.361 127.289 119.914 0.023 0.000 2.350 7 V HA 0.390 4.510 4.120 -0.000 0.000 0.276 7 V C 0.030 176.130 176.094 0.012 0.000 1.028 7 V CA -0.240 62.063 62.300 0.006 0.000 0.860 7 V CB 1.192 33.013 31.823 -0.004 0.000 0.990 7 V HN 0.733 nan 8.190 nan 0.000 0.453 8 L N 6.162 127.393 121.223 0.013 0.000 2.276 8 L HA 0.544 4.884 4.340 -0.000 0.000 0.286 8 L C 0.156 177.022 176.870 -0.006 0.000 1.061 8 L CA -0.092 54.756 54.840 0.013 0.000 0.807 8 L CB 0.652 42.730 42.059 0.032 0.000 1.177 8 L HN 0.579 nan 8.230 nan 0.000 0.429 9 K N 1.974 122.367 120.400 -0.012 0.000 2.435 9 K HA 0.879 5.199 4.320 -0.000 0.000 0.251 9 K C -0.337 176.248 176.600 -0.025 0.000 0.954 9 K CA -0.818 55.458 56.287 -0.018 0.000 0.820 9 K CB 2.626 35.117 32.500 -0.016 0.000 1.292 9 K HN 0.697 nan 8.250 nan 0.000 0.436 10 G N 0.041 108.826 108.800 -0.026 0.000 2.645 10 G HA2 0.128 4.088 3.960 -0.000 0.000 0.292 10 G HA3 0.128 4.088 3.960 -0.000 0.000 0.292 10 G C -0.680 174.206 174.900 -0.023 0.000 1.415 10 G CA -0.575 44.508 45.100 -0.029 0.000 0.785 10 G HN 0.485 nan 8.290 nan 0.000 0.483 11 D N -0.473 119.915 120.400 -0.021 0.000 2.351 11 D HA 0.102 4.742 4.640 -0.000 0.000 0.216 11 D C 1.469 177.761 176.300 -0.013 0.000 0.968 11 D CA 1.507 55.498 54.000 -0.015 0.000 0.899 11 D CB 0.316 41.108 40.800 -0.012 0.000 0.907 11 D HN 0.513 nan 8.370 nan 0.000 0.514 12 G N 0.291 109.082 108.800 -0.016 0.000 3.264 12 G HA2 0.299 4.259 3.960 -0.000 0.000 0.168 12 G HA3 0.299 4.259 3.960 -0.000 0.000 0.168 12 G C -1.819 173.070 174.900 -0.019 0.000 1.145 12 G CA -0.489 44.602 45.100 -0.014 0.000 0.855 12 G HN -0.093 nan 8.290 nan 0.000 0.629 13 P HA 0.159 nan 4.420 nan 0.000 0.249 13 P C 0.194 177.473 177.300 -0.034 0.000 1.229 13 P CA 0.030 63.116 63.100 -0.024 0.000 0.788 13 P CB 0.205 31.892 31.700 -0.021 0.000 1.072 14 V N 2.768 122.657 119.914 -0.041 0.000 2.521 14 V HA 0.096 4.215 4.120 -0.000 0.000 0.286 14 V C 0.585 176.652 176.094 -0.045 0.000 1.034 14 V CA 0.426 62.692 62.300 -0.057 0.000 1.045 14 V CB -0.216 31.564 31.823 -0.072 0.000 0.974 14 V HN 0.331 nan 8.190 nan 0.000 0.480 15 Q N 3.844 123.617 119.800 -0.046 0.000 2.522 15 Q HA 0.832 5.172 4.340 -0.000 0.000 0.285 15 Q C -0.594 175.384 176.000 -0.038 0.000 0.982 15 Q CA -0.908 54.874 55.803 -0.034 0.000 0.805 15 Q CB 2.630 31.351 28.738 -0.028 0.000 1.457 15 Q HN 0.789 nan 8.270 nan 0.000 0.394 16 G N 0.613 109.396 108.800 -0.028 0.000 2.576 16 G HA2 0.590 4.550 3.960 -0.000 0.000 0.290 16 G HA3 0.590 4.550 3.960 -0.000 0.000 0.290 16 G C -1.764 173.118 174.900 -0.030 0.000 1.442 16 G CA -0.846 44.234 45.100 -0.035 0.000 0.792 16 G HN 0.549 nan 8.290 nan 0.000 0.491 17 I N 0.910 121.449 120.570 -0.052 0.000 2.466 17 I HA 0.456 4.626 4.170 -0.000 0.000 0.289 17 I C -0.839 175.198 176.117 -0.134 0.000 1.026 17 I CA -0.869 60.387 61.300 -0.073 0.000 1.078 17 I CB 2.030 39.984 38.000 -0.077 0.000 1.249 17 I HN 0.143 nan 8.210 nan 0.000 0.429 18 I N 5.495 125.971 120.570 -0.156 0.000 2.466 18 I HA 0.388 4.558 4.170 -0.000 0.000 0.289 18 I C -0.481 175.321 176.117 -0.525 0.000 1.026 18 I CA -0.643 60.468 61.300 -0.315 0.000 1.078 18 I CB 1.679 39.580 38.000 -0.165 0.000 1.249 18 I HN 0.546 nan 8.210 nan 0.000 0.429 19 N N 5.498 123.647 118.700 -0.920 0.000 2.466 19 N HA 0.631 5.371 4.740 -0.000 0.000 0.294 19 N C -1.276 173.533 175.510 -1.167 0.000 1.129 19 N CA -0.283 52.108 53.050 -1.098 0.000 0.931 19 N CB 2.265 39.612 38.487 -1.900 0.000 1.193 19 N HN 0.241 nan 8.380 nan 0.000 0.500 20 F N 0.076 119.799 119.950 -0.378 0.000 2.556 20 F HA 0.377 4.904 4.527 -0.000 0.000 0.314 20 F C 0.324 176.204 175.800 0.134 0.000 1.106 20 F CA -0.741 57.237 58.000 -0.036 0.000 0.911 20 F CB 2.150 41.145 39.000 -0.009 0.000 1.190 20 F HN 0.336 nan 8.300 nan 0.000 0.448 21 E N 2.106 122.598 120.200 0.487 0.000 2.308 21 E HA 0.337 4.687 4.350 -0.000 0.000 0.275 21 E C -1.823 174.934 176.600 0.262 0.000 0.890 21 E CA -0.724 55.900 56.400 0.373 0.000 0.754 21 E CB 2.182 32.138 29.700 0.428 0.000 1.207 21 E HN 0.713 nan 8.360 nan 0.000 0.426 22 Q N 4.269 124.178 119.800 0.181 0.000 2.303 22 Q HA 0.272 4.612 4.340 -0.000 0.000 0.267 22 Q C -0.093 175.962 176.000 0.091 0.000 1.011 22 Q CA -0.464 55.415 55.803 0.128 0.000 0.740 22 Q CB 1.192 29.998 28.738 0.113 0.000 1.250 22 Q HN 0.551 nan 8.270 nan 0.000 0.458 23 K N 1.861 122.305 120.400 0.073 0.000 2.155 23 K HA 0.009 4.329 4.320 -0.000 0.000 0.203 23 K C -0.262 176.362 176.600 0.041 0.000 1.052 23 K CA 1.034 57.352 56.287 0.052 0.000 0.948 23 K CB 0.404 32.927 32.500 0.038 0.000 0.728 23 K HN 0.573 nan 8.250 nan 0.000 0.448 24 E N -0.427 119.797 120.200 0.040 0.000 2.317 24 E HA 0.077 4.426 4.350 -0.000 0.000 0.270 24 E C 0.292 176.911 176.600 0.031 0.000 0.885 24 E CA -0.266 56.152 56.400 0.030 0.000 0.760 24 E CB 1.967 31.680 29.700 0.022 0.000 1.227 24 E HN -0.022 nan 8.360 nan 0.000 0.434 25 S N 1.892 117.606 115.700 0.023 0.000 2.400 25 S HA -0.165 4.305 4.470 -0.000 0.000 0.232 25 S C 0.897 175.505 174.600 0.013 0.000 1.025 25 S CA 1.045 59.257 58.200 0.019 0.000 0.993 25 S CB -0.164 63.043 63.200 0.011 0.000 0.808 25 S HN 0.487 nan 8.310 nan 0.000 0.478 26 N N 1.786 120.492 118.700 0.009 0.000 2.235 26 N HA 0.251 4.990 4.740 -0.000 0.000 0.209 26 N C 0.522 176.040 175.510 0.013 0.000 1.122 26 N CA 0.419 53.470 53.050 0.001 0.000 0.845 26 N CB 0.762 39.245 38.487 -0.007 0.000 1.004 26 N HN 0.552 nan 8.380 nan 0.000 0.499 27 G N 1.462 110.278 108.800 0.026 0.000 2.521 27 G HA2 0.467 4.427 3.960 -0.000 0.000 0.323 27 G HA3 0.467 4.427 3.960 -0.000 0.000 0.323 27 G C -2.651 172.280 174.900 0.052 0.000 1.211 27 G CA -1.046 44.075 45.100 0.035 0.000 0.979 27 G HN -0.102 nan 8.290 nan 0.000 0.490 28 P HA 0.261 nan 4.420 nan 0.000 0.274 28 P C -0.496 176.867 177.300 0.106 0.000 1.237 28 P CA -0.348 62.800 63.100 0.079 0.000 0.793 28 P CB 1.296 33.037 31.700 0.070 0.000 0.977 29 V N 2.886 122.885 119.914 0.141 0.000 2.370 29 V HA 0.193 4.313 4.120 -0.000 0.000 0.279 29 V C 0.760 176.986 176.094 0.220 0.000 1.029 29 V CA -0.497 61.921 62.300 0.198 0.000 0.870 29 V CB 0.574 32.540 31.823 0.238 0.000 0.984 29 V HN 0.416 nan 8.190 nan 0.000 0.451 30 K N 3.751 124.296 120.400 0.241 0.000 2.339 30 K HA 0.509 4.829 4.320 -0.000 0.000 0.286 30 K C -0.868 175.969 176.600 0.395 0.000 1.050 30 K CA -0.280 56.167 56.287 0.267 0.000 0.956 30 K CB 1.384 33.994 32.500 0.183 0.000 0.990 30 K HN 0.474 nan 8.250 nan 0.000 0.475 31 V N 4.308 124.401 119.914 0.298 0.000 2.444 31 V HA 0.499 4.619 4.120 -0.000 0.000 0.294 31 V C -0.893 175.329 176.094 0.214 0.000 1.022 31 V CA -0.864 61.493 62.300 0.094 0.000 0.850 31 V CB 0.279 32.131 31.823 0.048 0.000 0.992 31 V HN 0.920 nan 8.190 nan 0.000 0.426 32 W N 3.604 124.790 121.300 -0.189 0.000 3.167 32 W HA 0.935 5.595 4.660 -0.000 0.000 0.324 32 W C -0.121 176.320 176.519 -0.130 0.000 1.230 32 W CA -0.062 57.210 57.345 -0.122 0.000 1.184 32 W CB 1.403 30.817 29.460 -0.075 0.000 1.414 32 W HN 1.011 nan 8.180 nan 0.000 0.551 33 G N 1.046 109.825 108.800 -0.035 0.000 2.356 33 G HA2 0.530 4.490 3.960 -0.000 0.000 0.266 33 G HA3 0.530 4.490 3.960 -0.000 0.000 0.266 33 G C -1.063 173.798 174.900 -0.064 0.000 1.312 33 G CA -0.247 44.779 45.100 -0.124 0.000 0.922 33 G HN 1.661 nan 8.290 nan 0.000 0.480 34 S N -1.292 114.358 115.700 -0.084 0.000 2.550 34 S HA 0.808 5.278 4.470 -0.000 0.000 0.270 34 S C -1.170 173.376 174.600 -0.089 0.000 1.145 34 S CA -0.803 57.349 58.200 -0.080 0.000 0.852 34 S CB 1.972 65.144 63.200 -0.046 0.000 1.119 34 S HN 1.065 nan 8.310 nan 0.000 0.465 35 I N 1.309 121.816 120.570 -0.105 0.000 2.498 35 I HA 0.495 4.665 4.170 -0.000 0.000 0.290 35 I C -0.338 175.723 176.117 -0.093 0.000 1.032 35 I CA -0.654 60.586 61.300 -0.101 0.000 1.073 35 I CB 2.161 40.079 38.000 -0.137 0.000 1.251 35 I HN 0.549 nan 8.210 nan 0.000 0.426 36 K N 2.960 123.315 120.400 -0.075 0.000 2.258 36 K HA 0.696 5.016 4.320 -0.000 0.000 0.236 36 K C 0.617 177.173 176.600 -0.073 0.000 1.008 36 K CA -0.615 55.633 56.287 -0.066 0.000 0.869 36 K CB 1.709 34.182 32.500 -0.045 0.000 1.171 36 K HN 0.863 nan 8.250 nan 0.000 0.447 37 G N 0.621 109.385 108.800 -0.061 0.000 2.136 37 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.242 37 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.242 37 G C -0.177 174.677 174.900 -0.077 0.000 0.989 37 G CA -0.029 45.037 45.100 -0.056 0.000 0.682 37 G HN 0.305 nan 8.290 nan 0.000 0.522 38 L N 1.154 122.311 121.223 -0.108 0.000 2.375 38 L HA 0.612 4.952 4.340 -0.000 0.000 0.268 38 L C 1.452 178.310 176.870 -0.020 0.000 1.058 38 L CA -0.472 54.263 54.840 -0.174 0.000 0.803 38 L CB 1.252 43.081 42.059 -0.383 0.000 1.212 38 L HN 0.322 nan 8.230 nan 0.000 0.451 39 T N -1.794 112.819 114.554 0.098 0.000 2.926 39 T HA 0.073 4.423 4.350 -0.000 0.000 0.307 39 T C 0.041 174.880 174.700 0.232 0.000 1.059 39 T CA -0.711 61.490 62.100 0.169 0.000 1.122 39 T CB 0.850 69.824 68.868 0.177 0.000 0.972 39 T HN 0.632 nan 8.240 nan 0.000 0.545 40 E N 1.188 121.456 120.200 0.112 0.000 2.465 40 E HA 0.378 4.728 4.350 -0.000 0.000 0.260 40 E C 0.879 177.519 176.600 0.067 0.000 0.980 40 E CA 0.865 57.314 56.400 0.081 0.000 0.927 40 E CB -0.493 29.231 29.700 0.040 0.000 0.934 40 E HN 1.111 nan 8.360 nan 0.000 0.459 41 G N 2.718 111.551 108.800 0.054 0.000 2.384 41 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.204 41 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.204 41 G C -0.934 173.932 174.900 -0.056 0.000 1.237 41 G CA -0.511 44.580 45.100 -0.016 0.000 1.060 41 G HN 0.562 nan 8.290 nan 0.000 0.514 42 L N 1.619 122.748 121.223 -0.156 0.000 2.349 42 L HA 0.544 4.884 4.340 -0.000 0.000 0.275 42 L C 0.100 176.728 176.870 -0.403 0.000 1.115 42 L CA -0.542 54.206 54.840 -0.154 0.000 0.820 42 L CB 0.955 42.965 42.059 -0.082 0.000 1.135 42 L HN 0.533 nan 8.230 nan 0.000 0.445 43 H N 2.100 121.180 119.070 0.016 0.000 2.744 43 H HA 0.213 4.769 4.556 0.000 0.000 0.339 43 H C 0.081 175.443 175.328 0.056 0.000 1.004 43 H CA -0.706 55.368 56.048 0.043 0.000 1.257 43 H CB 1.890 31.669 29.762 0.028 0.000 1.552 43 H HN 0.765 nan 8.280 nan 0.000 0.522 44 G N 1.945 110.833 108.800 0.148 0.000 2.391 44 G HA2 0.113 4.073 3.960 -0.000 0.000 0.234 44 G HA3 0.113 4.073 3.960 -0.000 0.000 0.234 44 G C -0.875 174.054 174.900 0.048 0.000 1.284 44 G CA 0.262 45.354 45.100 -0.013 0.000 0.873 44 G HN 0.387 nan 8.290 nan 0.000 0.549 45 F N 2.501 122.213 119.950 -0.397 0.000 2.671 45 F HA 0.484 5.011 4.527 -0.000 0.000 0.332 45 F C -0.444 175.273 175.800 -0.140 0.000 1.189 45 F CA -1.039 56.872 58.000 -0.147 0.000 0.988 45 F CB 1.165 40.155 39.000 -0.017 0.000 1.258 45 F HN 0.631 nan 8.300 nan 0.000 0.471 46 H N 3.232 122.286 119.070 -0.027 0.000 2.930 46 H HA 0.617 5.173 4.556 -0.000 0.000 0.371 46 H C -1.237 174.069 175.328 -0.037 0.000 1.169 46 H CA -1.405 54.595 56.048 -0.080 0.000 1.157 46 H CB 2.368 32.065 29.762 -0.110 0.000 1.789 46 H HN 0.248 nan 8.280 nan 0.000 0.547 47 V N 3.247 123.209 119.914 0.079 0.000 2.498 47 V HA 0.100 4.220 4.120 -0.000 0.000 0.279 47 V C 0.264 176.438 176.094 0.132 0.000 1.048 47 V CA -0.280 62.071 62.300 0.084 0.000 0.967 47 V CB 0.417 32.252 31.823 0.021 0.000 0.988 47 V HN 0.724 nan 8.190 nan 0.000 0.473 48 H N 2.497 121.597 119.070 0.050 0.000 2.595 48 H HA 0.273 4.829 4.556 -0.000 0.000 0.346 48 H C 0.757 176.026 175.328 -0.099 0.000 1.181 48 H CA -0.541 55.540 56.048 0.056 0.000 1.242 48 H CB 2.386 32.207 29.762 0.100 0.000 1.652 48 H HN 0.738 nan 8.280 nan 0.000 0.548 49 E N 1.600 121.728 120.200 -0.119 0.000 2.077 49 E HA -0.093 4.256 4.350 -0.000 0.000 0.193 49 E C -0.448 175.834 176.600 -0.531 0.000 0.989 49 E CA 1.039 57.172 56.400 -0.444 0.000 0.800 49 E CB 0.288 29.472 29.700 -0.859 0.000 0.746 49 E HN 0.228 nan 8.360 nan 0.000 0.452 50 F N -0.725 119.233 119.950 0.013 0.000 2.443 50 F HA 0.408 4.934 4.527 -0.000 0.000 0.335 50 F C 0.955 176.734 175.800 -0.035 0.000 1.104 50 F CA -0.846 57.141 58.000 -0.022 0.000 1.013 50 F CB 1.761 40.762 39.000 0.002 0.000 1.136 50 F HN -0.154 nan 8.300 nan 0.000 0.470 51 G N 1.223 110.104 108.800 0.134 0.000 3.581 51 G HA2 0.076 4.036 3.960 -0.000 0.000 0.255 51 G HA3 0.076 4.036 3.960 -0.000 0.000 0.255 51 G C -0.710 174.222 174.900 0.054 0.000 1.121 51 G CA -0.121 45.007 45.100 0.047 0.000 1.739 51 G HN 0.500 nan 8.290 nan 0.000 0.646 52 D N 0.152 120.603 120.400 0.085 0.000 2.441 52 D HA 0.156 4.796 4.640 -0.000 0.000 0.231 52 D C 0.253 176.569 176.300 0.026 0.000 1.073 52 D CA -0.518 53.506 54.000 0.039 0.000 0.850 52 D CB 0.416 41.227 40.800 0.018 0.000 1.062 52 D HN 0.211 nan 8.370 nan 0.000 0.524 53 N N 1.942 120.646 118.700 0.006 0.000 2.328 53 N HA -0.014 4.726 4.740 -0.000 0.000 0.247 53 N C 1.289 176.794 175.510 -0.009 0.000 1.165 53 N CA 0.017 53.065 53.050 -0.003 0.000 0.873 53 N CB 0.797 39.280 38.487 -0.007 0.000 1.125 53 N HN 0.433 nan 8.380 nan 0.000 0.513 54 T N -2.152 112.395 114.554 -0.011 0.000 2.833 54 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 54 T C 1.349 176.040 174.700 -0.014 0.000 1.054 54 T CA 0.782 62.873 62.100 -0.016 0.000 1.135 54 T CB 0.004 68.858 68.868 -0.023 0.000 0.869 54 T HN 0.100 nan 8.240 nan 0.000 0.466 55 A N 0.559 123.372 122.820 -0.011 0.000 2.911 55 A HA 0.741 5.061 4.320 -0.000 0.000 0.304 55 A C 1.358 178.935 177.584 -0.011 0.000 1.144 55 A CA 0.087 52.118 52.037 -0.010 0.000 0.988 55 A CB -0.947 18.049 19.000 -0.007 0.000 1.141 55 A HN 1.078 nan 8.150 nan 0.000 0.552 56 G N -0.409 108.383 108.800 -0.014 0.000 2.583 56 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.292 56 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.292 56 G C 1.146 176.031 174.900 -0.026 0.000 1.203 56 G CA 0.461 45.549 45.100 -0.020 0.000 0.987 56 G HN 0.874 nan 8.290 nan 0.000 0.554 57 c N 0.693 119.268 118.600 -0.041 0.000 2.514 57 c HA 0.238 4.808 4.570 -0.000 0.000 0.271 57 c C 3.068 177.125 174.090 -0.055 0.000 1.399 57 c CA 1.576 57.862 56.329 -0.071 0.000 1.765 57 c CB -1.325 41.116 42.510 -0.114 0.000 1.893 57 c HN 0.810 nan 8.230 nan 0.000 0.531 58 T N 1.638 116.178 114.554 -0.024 0.000 2.833 58 T HA -0.139 4.210 4.350 -0.000 0.000 0.269 58 T C 1.816 176.532 174.700 0.026 0.000 1.054 58 T CA 1.985 64.086 62.100 0.002 0.000 1.135 58 T CB -0.298 68.572 68.868 0.003 0.000 0.869 58 T HN 0.754 nan 8.240 nan 0.000 0.466 59 S N 0.853 116.568 115.700 0.025 0.000 2.575 59 S HA 0.441 4.911 4.470 -0.000 0.000 0.215 59 S C 2.006 176.675 174.600 0.115 0.000 0.966 59 S CA 0.203 58.431 58.200 0.047 0.000 0.911 59 S CB -0.109 63.098 63.200 0.012 0.000 0.780 59 S HN 0.451 nan 8.310 nan 0.000 0.514 60 A N 1.452 124.336 122.820 0.107 0.000 2.209 60 A HA 0.513 4.833 4.320 -0.000 0.000 0.212 60 A C 1.570 179.344 177.584 0.316 0.000 1.158 60 A CA 0.582 52.719 52.037 0.166 0.000 0.742 60 A CB -1.284 17.731 19.000 0.025 0.000 0.790 60 A HN 1.402 nan 8.150 nan 0.000 0.472 61 G N -0.786 108.223 108.800 0.348 0.000 2.698 61 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.233 61 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.233 61 G C -2.589 172.482 174.900 0.284 0.000 1.352 61 G CA -0.247 45.074 45.100 0.368 0.000 0.879 61 G HN 0.463 nan 8.290 nan 0.000 0.567 62 P HA 0.298 nan 4.420 nan 0.000 0.282 62 P C 0.007 177.194 177.300 -0.188 0.000 1.287 62 P CA -0.450 62.632 63.100 -0.030 0.000 0.792 62 P CB 0.219 31.835 31.700 -0.141 0.000 1.163 63 H N -0.956 117.806 119.070 -0.513 0.000 3.064 63 H HA -0.034 4.522 4.556 -0.000 0.000 0.329 63 H C 0.086 175.183 175.328 -0.384 0.000 1.020 63 H CA -0.554 55.127 56.048 -0.611 0.000 1.402 63 H CB -0.139 29.355 29.762 -0.447 0.000 1.379 63 H HN 0.289 nan 8.280 nan 0.000 0.594 64 F N 3.635 123.430 119.950 -0.259 0.000 2.533 64 F HA 0.013 4.540 4.527 0.000 0.000 0.378 64 F C 0.143 175.803 175.800 -0.234 0.000 1.070 64 F CA -0.528 57.324 58.000 -0.247 0.000 1.172 64 F CB -0.013 38.873 39.000 -0.189 0.000 1.085 64 F HN 0.488 nan 8.300 nan 0.000 0.552 65 N N 7.869 126.200 118.700 -0.615 0.000 2.673 65 N HA 0.304 5.044 4.740 -0.000 0.000 0.265 65 N C -2.158 173.062 175.510 -0.483 0.000 1.709 65 N CA -1.381 51.334 53.050 -0.558 0.000 0.792 65 N CB 0.516 38.694 38.487 -0.515 0.000 1.286 65 N HN 0.260 nan 8.380 nan 0.000 0.506 66 P HA -0.047 nan 4.420 nan 0.000 0.221 66 P C 0.925 178.103 177.300 -0.204 0.000 1.150 66 P CA 0.742 63.632 63.100 -0.349 0.000 0.800 66 P CB 0.626 32.120 31.700 -0.344 0.000 0.787 67 L N -0.788 120.297 121.223 -0.230 0.000 2.611 67 L HA 0.139 4.479 4.340 -0.000 0.000 0.229 67 L C 0.386 177.208 176.870 -0.080 0.000 1.137 67 L CA 0.005 54.779 54.840 -0.111 0.000 0.901 67 L CB -0.605 41.406 42.059 -0.079 0.000 1.098 67 L HN -0.148 nan 8.230 nan 0.000 0.456 68 S N 0.313 115.954 115.700 -0.098 0.000 3.631 68 S HA -0.184 4.286 4.470 -0.000 0.000 0.366 68 S C 0.421 175.018 174.600 -0.005 0.000 0.993 68 S CA 0.505 58.673 58.200 -0.054 0.000 1.167 68 S CB -1.046 62.130 63.200 -0.041 0.000 0.909 68 S HN 0.390 nan 8.310 nan 0.000 0.478 69 R N 1.272 121.793 120.500 0.034 0.000 2.596 69 R HA 0.594 4.934 4.340 -0.000 0.000 0.267 69 R C 0.649 177.011 176.300 0.103 0.000 1.026 69 R CA -0.510 55.615 56.100 0.042 0.000 1.087 69 R CB 0.557 30.851 30.300 -0.010 0.000 1.132 69 R HN 0.281 nan 8.270 nan 0.000 0.531 70 K N 0.291 120.685 120.400 -0.011 0.000 2.149 70 K HA 0.047 4.367 4.320 -0.000 0.000 0.245 70 K C -0.243 176.132 176.600 -0.374 0.000 1.024 70 K CA -0.277 55.973 56.287 -0.062 0.000 0.899 70 K CB 0.244 32.715 32.500 -0.048 0.000 1.038 70 K HN 0.503 nan 8.250 nan 0.000 0.496 71 H N -0.877 117.883 119.070 -0.516 0.000 2.652 71 H HA 0.295 4.851 4.556 -0.000 0.000 0.349 71 H C 0.162 175.301 175.328 -0.315 0.000 1.099 71 H CA 0.992 56.641 56.048 -0.665 0.000 1.417 71 H CB 0.760 30.338 29.762 -0.307 0.000 1.457 71 H HN 0.646 nan 8.280 nan 0.000 0.568 72 G N 1.554 109.810 108.800 -0.907 0.000 3.008 72 G HA2 0.587 4.547 3.960 -0.000 0.000 0.148 72 G HA3 0.587 4.547 3.960 -0.000 0.000 0.148 72 G C -0.301 174.286 174.900 -0.522 0.000 1.184 72 G CA -0.173 44.601 45.100 -0.543 0.000 1.087 72 G HN 1.148 nan 8.290 nan 0.000 0.602 80 H N 0.422 119.402 119.070 -0.149 0.000 2.707 80 H HA 0.112 4.668 4.556 -0.000 0.000 0.359 80 H C 1.209 176.402 175.328 -0.224 0.000 1.113 80 H CA -0.382 55.557 56.048 -0.181 0.000 1.422 80 H CB 1.575 31.272 29.762 -0.108 0.000 1.443 80 H HN 0.334 nan 8.280 nan 0.000 0.591 81 V N 2.802 122.576 119.914 -0.233 0.000 2.317 81 V HA -0.277 3.843 4.120 -0.000 0.000 0.251 81 V C 2.304 178.362 176.094 -0.060 0.000 1.065 81 V CA 2.424 64.555 62.300 -0.282 0.000 1.049 81 V CB -0.735 30.694 31.823 -0.656 0.000 0.651 81 V HN 1.090 nan 8.190 nan 0.000 0.450 82 G N -0.820 107.978 108.800 -0.004 0.000 2.848 82 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.208 82 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.208 82 G C 0.171 175.076 174.900 0.009 0.000 1.152 82 G CA -0.074 45.071 45.100 0.074 0.000 0.789 82 G HN 0.462 nan 8.290 nan 0.000 0.531 83 D N 0.913 121.303 120.400 -0.015 0.000 2.416 83 D HA 0.154 4.794 4.640 -0.000 0.000 0.240 83 D C 0.974 177.327 176.300 0.087 0.000 1.250 83 D CA 0.095 54.097 54.000 0.002 0.000 0.967 83 D CB 0.958 41.662 40.800 -0.159 0.000 1.059 83 D HN 0.139 nan 8.370 nan 0.000 0.512 84 L N 2.756 124.086 121.223 0.179 0.000 2.848 84 L HA 0.216 4.556 4.340 -0.000 0.000 0.240 84 L C 1.216 178.226 176.870 0.234 0.000 1.232 84 L CA -0.318 54.632 54.840 0.183 0.000 1.031 84 L CB -0.269 41.889 42.059 0.164 0.000 1.338 84 L HN 0.299 nan 8.230 nan 0.000 0.509 85 R N -0.185 120.433 120.500 0.196 0.000 3.934 85 R HA -0.220 4.120 4.340 -0.000 0.000 0.384 85 R C -0.084 176.315 176.300 0.165 0.000 0.241 85 R CA 1.433 57.629 56.100 0.161 0.000 1.241 85 R CB -0.868 29.494 30.300 0.104 0.000 0.999 85 R HN 0.303 nan 8.270 nan 0.000 0.562 86 N N 0.503 119.282 118.700 0.132 0.000 2.229 86 N HA 0.476 5.216 4.740 -0.000 0.000 0.298 86 N C -1.052 174.482 175.510 0.041 0.000 1.114 86 N CA -0.158 52.948 53.050 0.093 0.000 0.776 86 N CB 2.547 41.069 38.487 0.058 0.000 1.501 86 N HN 0.360 nan 8.380 nan 0.000 0.474 87 V N -1.130 118.776 119.914 -0.012 0.000 2.732 87 V HA 0.741 4.861 4.120 -0.000 0.000 0.310 87 V C 0.021 176.111 176.094 -0.007 0.000 1.053 87 V CA -0.359 61.878 62.300 -0.105 0.000 0.957 87 V CB 1.647 33.262 31.823 -0.346 0.000 1.018 87 V HN 0.562 nan 8.190 nan 0.000 0.452 88 T N 3.423 117.966 114.554 -0.018 0.000 2.786 88 T HA 0.752 5.102 4.350 -0.000 0.000 0.283 88 T C 0.055 174.771 174.700 0.026 0.000 0.992 88 T CA 0.104 62.218 62.100 0.023 0.000 0.954 88 T CB 1.207 70.077 68.868 0.004 0.000 0.934 88 T HN 1.328 nan 8.240 nan 0.000 0.440 89 A N 3.555 126.426 122.820 0.086 0.000 2.328 89 A HA 0.589 4.909 4.320 -0.000 0.000 0.284 89 A C 0.478 178.083 177.584 0.035 0.000 1.160 89 A CA -0.872 51.195 52.037 0.050 0.000 0.818 89 A CB 0.159 19.204 19.000 0.075 0.000 1.087 89 A HN 0.882 nan 8.150 nan 0.000 0.504 90 D N 1.735 122.141 120.400 0.011 0.000 2.380 90 D HA 0.045 4.685 4.640 -0.000 0.000 0.254 90 D C 0.744 177.052 176.300 0.013 0.000 1.288 90 D CA -0.124 53.881 54.000 0.009 0.000 1.008 90 D CB 0.358 41.158 40.800 0.000 0.000 1.099 90 D HN 0.431 nan 8.370 nan 0.000 0.537 91 K N -1.281 119.124 120.400 0.009 0.000 2.280 91 K HA -0.098 4.222 4.320 -0.000 0.000 0.202 91 K C 0.408 177.012 176.600 0.007 0.000 1.047 91 K CA 1.129 57.421 56.287 0.009 0.000 0.942 91 K CB 0.018 32.521 32.500 0.006 0.000 0.739 91 K HN 0.356 nan 8.250 nan 0.000 0.457 92 D N -0.888 119.514 120.400 0.002 0.000 2.340 92 D HA 0.075 4.715 4.640 -0.000 0.000 0.217 92 D C 0.739 177.036 176.300 -0.006 0.000 1.081 92 D CA 0.482 54.481 54.000 -0.002 0.000 0.842 92 D CB 0.835 41.632 40.800 -0.005 0.000 0.934 92 D HN 0.309 nan 8.370 nan 0.000 0.511 93 G N 0.483 109.281 108.800 -0.002 0.000 2.143 93 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.248 93 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.248 93 G C 0.219 175.099 174.900 -0.034 0.000 0.991 93 G CA 0.166 45.259 45.100 -0.012 0.000 0.689 93 G HN 0.273 nan 8.290 nan 0.000 0.522 94 V N 0.561 120.459 119.914 -0.027 0.000 2.370 94 V HA 0.769 4.888 4.120 -0.000 0.000 0.279 94 V C 0.598 176.666 176.094 -0.043 0.000 1.029 94 V CA -0.212 62.064 62.300 -0.040 0.000 0.870 94 V CB 1.548 33.354 31.823 -0.029 0.000 0.984 94 V HN 1.130 nan 8.190 nan 0.000 0.451 95 A N 3.450 126.227 122.820 -0.070 0.000 2.258 95 A HA 0.604 4.924 4.320 -0.000 0.000 0.316 95 A C -0.389 177.137 177.584 -0.097 0.000 1.279 95 A CA -0.516 51.471 52.037 -0.084 0.000 0.876 95 A CB 0.651 19.578 19.000 -0.120 0.000 1.170 95 A HN 0.868 nan 8.150 nan 0.000 0.520 96 D N 2.093 122.451 120.400 -0.071 0.000 2.304 96 D HA 0.402 5.042 4.640 -0.000 0.000 0.250 96 D C -0.566 175.682 176.300 -0.087 0.000 1.107 96 D CA 0.228 54.194 54.000 -0.057 0.000 0.885 96 D CB 1.113 41.898 40.800 -0.025 0.000 1.192 96 D HN 0.195 nan 8.370 nan 0.000 0.436 97 V N 3.117 122.982 119.914 -0.082 0.000 2.384 97 V HA 0.511 4.631 4.120 -0.000 0.000 0.287 97 V C -0.168 175.944 176.094 0.031 0.000 1.020 97 V CA -0.678 61.565 62.300 -0.095 0.000 0.850 97 V CB 1.304 33.009 31.823 -0.196 0.000 0.987 97 V HN 0.624 nan 8.190 nan 0.000 0.436 98 S N 6.391 122.115 115.700 0.041 0.000 2.461 98 S HA 0.625 5.095 4.470 -0.000 0.000 0.216 98 S C -0.991 173.657 174.600 0.079 0.000 1.201 98 S CA -0.388 57.864 58.200 0.087 0.000 1.171 98 S CB 0.029 63.260 63.200 0.050 0.000 1.169 98 S HN 0.546 nan 8.310 nan 0.000 0.456 99 I N 2.670 123.312 120.570 0.120 0.000 2.530 99 I HA 0.510 4.680 4.170 -0.000 0.000 0.297 99 I C -0.032 176.163 176.117 0.130 0.000 1.011 99 I CA -0.679 60.695 61.300 0.124 0.000 1.107 99 I CB 2.137 40.241 38.000 0.174 0.000 1.285 99 I HN 0.487 nan 8.210 nan 0.000 0.436 100 E N 3.989 124.251 120.200 0.103 0.000 2.145 100 E HA 0.319 4.669 4.350 -0.000 0.000 0.270 100 E C -1.632 175.032 176.600 0.106 0.000 0.906 100 E CA -0.541 55.922 56.400 0.104 0.000 0.761 100 E CB 1.592 31.333 29.700 0.068 0.000 1.116 100 E HN 0.524 nan 8.360 nan 0.000 0.408 101 D N 1.592 122.069 120.400 0.129 0.000 2.505 101 D HA 0.249 4.889 4.640 -0.000 0.000 0.249 101 D C -0.313 176.054 176.300 0.111 0.000 1.082 101 D CA -0.426 53.645 54.000 0.120 0.000 0.839 101 D CB 1.562 42.448 40.800 0.143 0.000 1.317 101 D HN 0.212 nan 8.370 nan 0.000 0.497 102 S N 1.506 117.259 115.700 0.089 0.000 2.556 102 S HA 0.068 4.538 4.470 -0.000 0.000 0.216 102 S C 1.356 176.014 174.600 0.097 0.000 0.970 102 S CA -0.276 57.972 58.200 0.081 0.000 0.912 102 S CB 0.492 63.725 63.200 0.056 0.000 0.790 102 S HN 0.418 nan 8.310 nan 0.000 0.504 103 V N 1.976 121.962 119.914 0.119 0.000 2.672 103 V HA 0.225 4.345 4.120 -0.000 0.000 0.242 103 V C 1.081 177.322 176.094 0.244 0.000 1.059 103 V CA 0.218 62.622 62.300 0.174 0.000 1.081 103 V CB -0.417 31.468 31.823 0.103 0.000 0.752 103 V HN 0.562 nan 8.190 nan 0.000 0.472 104 I N -0.835 119.840 120.570 0.175 0.000 2.938 104 I HA 0.475 4.645 4.170 -0.000 0.000 0.285 104 I C 0.119 176.342 176.117 0.177 0.000 1.182 104 I CA 0.566 61.977 61.300 0.185 0.000 1.388 104 I CB 0.839 38.931 38.000 0.152 0.000 1.390 104 I HN 0.144 nan 8.210 nan 0.000 0.600 105 S N 3.000 118.796 115.700 0.160 0.000 2.618 105 S HA 0.570 5.040 4.470 -0.000 0.000 0.277 105 S C -0.007 174.624 174.600 0.052 0.000 1.138 105 S CA -0.923 57.343 58.200 0.109 0.000 0.844 105 S CB 1.694 64.957 63.200 0.106 0.000 1.127 105 S HN 0.712 nan 8.310 nan 0.000 0.474 106 L N 2.173 123.418 121.223 0.037 0.000 2.667 106 L HA 0.355 4.694 4.340 -0.000 0.000 0.232 106 L C 0.345 177.218 176.870 0.005 0.000 1.138 106 L CA -0.082 54.756 54.840 -0.003 0.000 0.921 106 L CB 0.046 42.111 42.059 0.010 0.000 1.180 106 L HN 0.660 nan 8.230 nan 0.000 0.487 107 S N -1.775 113.939 115.700 0.024 0.000 2.671 107 S HA 0.853 5.323 4.470 -0.000 0.000 0.277 107 S C 0.012 174.632 174.600 0.034 0.000 1.165 107 S CA -0.207 58.006 58.200 0.021 0.000 0.822 107 S CB 2.184 65.394 63.200 0.017 0.000 1.150 107 S HN 0.282 nan 8.310 nan 0.000 0.479 108 G N 1.545 110.363 108.800 0.029 0.000 2.642 108 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.231 108 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.231 108 G C 0.101 175.048 174.900 0.078 0.000 1.338 108 G CA 0.549 45.668 45.100 0.032 0.000 0.883 108 G HN 1.331 nan 8.290 nan 0.000 0.570 109 D N -0.520 119.936 120.400 0.094 0.000 2.317 109 D HA -0.008 4.632 4.640 -0.000 0.000 0.211 109 D C 0.954 177.480 176.300 0.376 0.000 0.966 109 D CA 1.457 55.574 54.000 0.194 0.000 0.876 109 D CB -0.358 40.544 40.800 0.170 0.000 0.927 109 D HN 0.775 nan 8.370 nan 0.000 0.519 113 I N 4.079 124.496 120.570 -0.256 0.000 2.683 113 I HA 0.327 4.497 4.170 -0.000 0.000 0.286 113 I C 1.670 177.677 176.117 -0.183 0.000 1.175 113 I CA 1.789 62.962 61.300 -0.212 0.000 1.429 113 I CB -0.029 37.889 38.000 -0.136 0.000 1.371 113 I HN 0.626 nan 8.210 nan 0.000 0.569 114 G N 6.270 114.975 108.800 -0.158 0.000 2.175 114 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 114 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 114 G C 0.660 175.483 174.900 -0.128 0.000 0.982 114 G CA -0.225 44.806 45.100 -0.115 0.000 0.641 114 G HN 0.565 nan 8.290 nan 0.000 0.527 115 R N -0.391 119.987 120.500 -0.203 0.000 2.603 115 R HA 0.685 5.025 4.340 -0.000 0.000 0.231 115 R C -0.517 175.707 176.300 -0.127 0.000 1.263 115 R CA -0.234 55.739 56.100 -0.211 0.000 1.102 115 R CB 0.451 30.504 30.300 -0.412 0.000 1.527 115 R HN 0.116 nan 8.270 nan 0.000 0.554 116 T N 1.577 116.088 114.554 -0.072 0.000 2.792 116 T HA 0.300 4.649 4.350 -0.000 0.000 0.280 116 T C -0.864 173.841 174.700 0.008 0.000 0.990 116 T CA -0.588 61.502 62.100 -0.017 0.000 0.960 116 T CB 1.097 69.975 68.868 0.016 0.000 0.939 116 T HN 0.151 nan 8.240 nan 0.000 0.439 117 L N 5.312 126.534 121.223 -0.002 0.000 2.312 117 L HA 0.698 5.037 4.340 -0.000 0.000 0.281 117 L C -0.932 175.943 176.870 0.008 0.000 1.070 117 L CA -0.073 54.766 54.840 -0.003 0.000 0.805 117 L CB 0.865 42.941 42.059 0.029 0.000 1.174 117 L HN 0.419 nan 8.230 nan 0.000 0.434 118 V N 5.456 125.385 119.914 0.026 0.000 2.709 118 V HA 0.489 4.609 4.120 -0.000 0.000 0.308 118 V C -0.671 175.470 176.094 0.079 0.000 1.062 118 V CA -0.811 61.474 62.300 -0.025 0.000 0.901 118 V CB 1.981 33.680 31.823 -0.206 0.000 1.003 118 V HN 0.549 nan 8.190 nan 0.000 0.425 119 V N 4.589 124.538 119.914 0.058 0.000 2.483 119 V HA 0.587 4.707 4.120 -0.000 0.000 0.295 119 V C -0.438 175.645 176.094 -0.017 0.000 1.035 119 V CA -0.173 62.216 62.300 0.148 0.000 0.896 119 V CB 1.399 33.306 31.823 0.140 0.000 0.986 119 V HN 0.912 nan 8.190 nan 0.000 0.447 120 H N 3.630 122.785 119.070 0.140 0.000 2.595 120 H HA 0.309 4.865 4.556 0.000 0.000 0.346 120 H C 0.583 176.057 175.328 0.243 0.000 1.181 120 H CA -0.061 56.081 56.048 0.157 0.000 1.242 120 H CB 2.119 31.976 29.762 0.158 0.000 1.652 120 H HN 0.839 nan 8.280 nan 0.000 0.548 121 E N 1.210 121.604 120.200 0.323 0.000 2.106 121 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 121 E C -0.338 176.403 176.600 0.235 0.000 0.984 121 E CA 1.104 57.668 56.400 0.273 0.000 0.806 121 E CB 0.392 30.194 29.700 0.171 0.000 0.750 121 E HN 0.415 nan 8.360 nan 0.000 0.458 122 K N -0.525 119.971 120.400 0.161 0.000 2.346 122 K HA 0.548 4.868 4.320 -0.000 0.000 0.238 122 K C -0.825 175.772 176.600 -0.006 0.000 1.039 122 K CA -0.601 55.695 56.287 0.015 0.000 0.861 122 K CB 1.592 34.113 32.500 0.034 0.000 1.278 122 K HN 0.036 nan 8.250 nan 0.000 0.460 123 A N 1.334 124.119 122.820 -0.059 0.000 2.540 123 A HA -0.025 4.294 4.320 -0.000 0.000 0.239 123 A C -0.127 177.480 177.584 0.040 0.000 1.061 123 A CA 0.184 52.208 52.037 -0.021 0.000 0.758 123 A CB -0.097 18.886 19.000 -0.029 0.000 0.991 123 A HN 0.653 nan 8.150 nan 0.000 0.502 124 D N 1.550 121.997 120.400 0.079 0.000 2.343 124 D HA 0.120 4.760 4.640 -0.000 0.000 0.255 124 D C 0.265 176.651 176.300 0.143 0.000 1.187 124 D CA -0.181 53.917 54.000 0.163 0.000 0.875 124 D CB 0.926 41.892 40.800 0.276 0.000 1.136 124 D HN 0.534 nan 8.370 nan 0.000 0.469 125 D N 4.181 124.664 120.400 0.138 0.000 2.336 125 D HA 0.032 4.672 4.640 -0.000 0.000 0.229 125 D C 0.907 177.270 176.300 0.106 0.000 1.061 125 D CA -0.260 53.798 54.000 0.096 0.000 0.875 125 D CB -0.539 40.300 40.800 0.066 0.000 0.904 125 D HN 0.486 nan 8.370 nan 0.000 0.525 140 A N 0.369 123.192 122.820 0.005 0.000 2.169 140 A HA 0.525 4.845 4.320 -0.000 0.000 0.212 140 A C 1.423 179.083 177.584 0.125 0.000 1.153 140 A CA 1.285 53.333 52.037 0.019 0.000 0.756 140 A CB -0.206 18.697 19.000 -0.161 0.000 0.813 140 A HN 0.583 nan 8.150 nan 0.000 0.471 141 G N -0.364 108.514 108.800 0.130 0.000 2.562 141 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.250 141 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.250 141 G C 0.401 175.472 174.900 0.284 0.000 1.269 141 G CA 0.401 45.601 45.100 0.167 0.000 0.919 141 G HN 1.784 nan 8.290 nan 0.000 0.574 142 S N -0.153 115.666 115.700 0.198 0.000 2.584 142 S HA 0.522 4.992 4.470 -0.000 0.000 0.270 142 S C 0.514 175.180 174.600 0.110 0.000 1.346 142 S CA 0.429 58.718 58.200 0.148 0.000 1.018 142 S CB 0.848 64.097 63.200 0.081 0.000 0.899 142 S HN 0.804 nan 8.310 nan 0.000 0.542 143 R N 2.082 122.566 120.500 -0.026 0.000 2.205 143 R HA 0.326 4.666 4.340 -0.000 0.000 0.342 143 R C 0.555 176.778 176.300 -0.128 0.000 1.058 143 R CA -0.303 55.658 56.100 -0.231 0.000 0.904 143 R CB 0.328 30.476 30.300 -0.252 0.000 1.089 143 R HN 0.662 nan 8.270 nan 0.000 0.471 144 L N 1.353 122.508 121.223 -0.113 0.000 2.127 144 L HA 0.192 4.532 4.340 -0.000 0.000 0.203 144 L C 0.896 177.727 176.870 -0.066 0.000 1.080 144 L CA 0.640 55.443 54.840 -0.060 0.000 0.768 144 L CB -0.020 42.013 42.059 -0.042 0.000 0.924 144 L HN 0.591 nan 8.230 nan 0.000 0.444 145 A N -0.984 121.789 122.820 -0.079 0.000 2.594 145 A HA 0.640 4.959 4.320 -0.000 0.000 0.295 145 A C -1.138 176.412 177.584 -0.056 0.000 1.071 145 A CA -0.530 51.474 52.037 -0.055 0.000 0.685 145 A CB 1.381 20.358 19.000 -0.038 0.000 1.285 145 A HN 0.279 nan 8.150 nan 0.000 0.405 146 c N -0.994 117.582 118.600 -0.040 0.000 3.306 146 c HA 1.050 5.619 4.570 -0.000 0.000 0.335 146 c C 0.060 174.142 174.090 -0.013 0.000 1.382 146 c CA -0.056 56.253 56.329 -0.033 0.000 1.254 146 c CB 1.204 43.670 42.510 -0.074 0.000 1.555 146 c HN 2.485 nan 8.230 nan 0.000 0.463 147 G N -0.225 108.573 108.800 -0.002 0.000 2.646 147 G HA2 0.628 4.588 3.960 -0.000 0.000 0.291 147 G HA3 0.628 4.588 3.960 -0.000 0.000 0.291 147 G C -1.750 173.149 174.900 -0.002 0.000 1.445 147 G CA -0.483 44.618 45.100 0.001 0.000 0.814 147 G HN 1.287 nan 8.290 nan 0.000 0.495 148 V N 1.001 120.909 119.914 -0.009 0.000 2.546 148 V HA 0.323 4.443 4.120 -0.000 0.000 0.284 148 V C 0.501 176.575 176.094 -0.033 0.000 1.050 148 V CA -0.361 61.924 62.300 -0.025 0.000 0.981 148 V CB 1.300 33.109 31.823 -0.023 0.000 0.990 148 V HN 0.534 nan 8.190 nan 0.000 0.474 149 I N 4.275 124.798 120.570 -0.078 0.000 2.452 149 I HA 0.438 4.608 4.170 -0.000 0.000 0.287 149 I C 0.953 177.006 176.117 -0.107 0.000 1.079 149 I CA 0.622 61.850 61.300 -0.120 0.000 1.387 149 I CB 0.644 38.460 38.000 -0.306 0.000 1.404 149 I HN 0.737 nan 8.210 nan 0.000 0.522 150 G N 6.370 115.134 108.800 -0.059 0.000 2.473 150 G HA2 0.686 4.646 3.960 -0.000 0.000 0.321 150 G HA3 0.686 4.646 3.960 -0.000 0.000 0.321 150 G C -0.528 174.352 174.900 -0.032 0.000 1.200 150 G CA -0.823 44.251 45.100 -0.043 0.000 0.963 150 G HN 0.460 nan 8.290 nan 0.000 0.483 151 I N 1.054 121.608 120.570 -0.026 0.000 2.588 151 I HA 0.370 4.540 4.170 -0.000 0.000 0.283 151 I C 0.866 176.988 176.117 0.008 0.000 1.119 151 I CA 0.231 61.526 61.300 -0.009 0.000 1.419 151 I CB 1.173 39.168 38.000 -0.009 0.000 1.394 151 I HN 0.519 nan 8.210 nan 0.000 0.562 152 A N 6.049 128.884 122.820 0.024 0.000 2.386 152 A HA 0.567 4.887 4.320 -0.000 0.000 0.308 152 A C -0.565 177.042 177.584 0.039 0.000 1.128 152 A CA -0.592 51.464 52.037 0.030 0.000 0.789 152 A CB 1.545 20.566 19.000 0.035 0.000 1.325 152 A HN 0.700 nan 8.150 nan 0.000 0.437 153 Q N 0.000 119.822 119.800 0.037 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.828 55.803 0.041 0.000 1.022 153 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481