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 2q86_1_D DATA FIRST_RESID 3 DATA SEQUENCE AVTQSPRNKV AVTGGKVTLS cNQTNNHNNM YWYRQDTGHG LRLIHYSYGA DATA SEQUENCE GSTEKGDIPD GYKASRPSQE NFSLILELAT PSQTSVYFcA SGGGGTLYFG DATA SEQUENCE AGTRLSVLED LRNVTPPKVS LFEPSKAEIA NKQKATLVcL ARGFFPDHVE DATA SEQUENCE LSWWVNGKEV HSGVCTDPQA YKESNYSYCL SSRLRVSATF WHNPRNHFRc DATA SEQUENCE QVQFHGLSEE DKWPEGSPKP VTQNISAEAW GRA 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.542 177.584 -0.069 0.000 1.274 3 A CA 0.000 51.972 52.037 -0.109 0.000 0.836 3 A CB 0.000 18.873 19.000 -0.212 0.000 0.831 4 V N 2.390 122.292 119.914 -0.021 0.000 2.350 4 V HA 0.569 4.689 4.120 -0.001 0.000 0.285 4 V C -0.426 175.690 176.094 0.037 0.000 1.014 4 V CA -0.028 62.285 62.300 0.022 0.000 0.831 4 V CB 1.205 33.066 31.823 0.064 0.000 1.000 4 V HN 0.318 nan 8.190 nan 0.000 0.433 5 T N 5.751 120.325 114.554 0.034 0.000 2.786 5 T HA 0.462 4.812 4.350 -0.001 0.000 0.283 5 T C -0.401 174.338 174.700 0.066 0.000 0.992 5 T CA -0.509 61.618 62.100 0.046 0.000 0.954 5 T CB 1.134 70.024 68.868 0.037 0.000 0.934 5 T HN 0.671 nan 8.240 nan 0.000 0.440 6 Q N 1.840 121.689 119.800 0.081 0.000 2.245 6 Q HA 0.706 5.046 4.340 -0.001 0.000 0.256 6 Q C -0.425 175.644 176.000 0.114 0.000 0.942 6 Q CA -0.945 54.941 55.803 0.139 0.000 0.896 6 Q CB 1.730 30.573 28.738 0.175 0.000 1.272 6 Q HN 0.745 nan 8.270 nan 0.000 0.442 7 S N 0.815 116.592 115.700 0.129 0.000 2.536 7 S HA 0.662 5.131 4.470 -0.001 0.000 0.271 7 S C -2.831 171.796 174.600 0.046 0.000 1.134 7 S CA -1.477 56.764 58.200 0.068 0.000 0.897 7 S CB 1.957 65.186 63.200 0.049 0.000 1.094 7 S HN 0.335 nan 8.310 nan 0.000 0.473 8 P HA 0.390 nan 4.420 nan 0.000 0.274 8 P C 0.161 177.454 177.300 -0.012 0.000 1.256 8 P CA -0.594 62.504 63.100 -0.005 0.000 0.795 8 P CB 0.711 32.397 31.700 -0.023 0.000 1.038 9 R N -0.050 120.425 120.500 -0.041 0.000 2.200 9 R HA 0.201 4.541 4.340 -0.001 0.000 0.208 9 R C 0.308 176.510 176.300 -0.162 0.000 1.033 9 R CA 0.695 56.745 56.100 -0.084 0.000 1.000 9 R CB -0.258 29.988 30.300 -0.090 0.000 0.906 9 R HN 0.560 nan 8.270 nan 0.000 0.462 10 N N 0.582 119.185 118.700 -0.162 0.000 2.264 10 N HA 0.211 4.950 4.740 -0.001 0.000 0.288 10 N C -1.427 174.068 175.510 -0.025 0.000 1.094 10 N CA -0.565 52.395 53.050 -0.151 0.000 0.817 10 N CB 2.894 41.154 38.487 -0.378 0.000 1.604 10 N HN -0.219 nan 8.380 nan 0.000 0.473 11 K N 0.809 121.250 120.400 0.067 0.000 2.550 11 K HA 0.426 4.746 4.320 -0.001 0.000 0.252 11 K C -1.953 174.655 176.600 0.015 0.000 0.943 11 K CA -0.472 55.827 56.287 0.020 0.000 0.806 11 K CB 1.477 33.966 32.500 -0.018 0.000 1.289 11 K HN 0.206 nan 8.250 nan 0.000 0.435 12 V N 3.141 123.009 119.914 -0.076 0.000 2.417 12 V HA 0.903 5.023 4.120 -0.001 0.000 0.291 12 V C -0.326 175.746 176.094 -0.038 0.000 1.024 12 V CA -0.434 61.799 62.300 -0.111 0.000 0.861 12 V CB 1.055 32.770 31.823 -0.180 0.000 0.985 12 V HN 0.915 nan 8.190 nan 0.000 0.436 13 A N 4.350 127.161 122.820 -0.014 0.000 2.479 13 A HA 0.920 5.239 4.320 -0.001 0.000 0.296 13 A C -0.965 176.634 177.584 0.024 0.000 1.121 13 A CA -0.643 51.395 52.037 0.001 0.000 0.743 13 A CB 1.981 20.972 19.000 -0.015 0.000 1.323 13 A HN 0.549 nan 8.150 nan 0.000 0.415 14 V N 0.746 120.675 119.914 0.025 0.000 2.617 14 V HA 0.362 4.481 4.120 -0.001 0.000 0.298 14 V C 0.567 176.673 176.094 0.021 0.000 1.048 14 V CA -0.312 62.010 62.300 0.036 0.000 0.964 14 V CB 1.815 33.660 31.823 0.036 0.000 1.004 14 V HN 0.967 nan 8.190 nan 0.000 0.466 15 T N 4.094 118.666 114.554 0.030 0.000 2.822 15 T HA 0.340 4.690 4.350 -0.001 0.000 0.288 15 T C 1.121 175.823 174.700 0.003 0.000 0.991 15 T CA 1.317 63.427 62.100 0.018 0.000 1.176 15 T CB 0.079 68.965 68.868 0.029 0.000 0.951 15 T HN 1.397 nan 8.240 nan 0.000 0.526 16 G N 2.712 111.505 108.800 -0.012 0.000 2.213 16 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.236 16 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.236 16 G C 0.488 175.374 174.900 -0.023 0.000 0.991 16 G CA -0.166 44.923 45.100 -0.018 0.000 0.629 16 G HN 1.105 nan 8.290 nan 0.000 0.517 17 G N -0.188 108.599 108.800 -0.022 0.000 2.599 17 G HA2 0.510 4.469 3.960 -0.001 0.000 0.264 17 G HA3 0.510 4.469 3.960 -0.001 0.000 0.264 17 G C -0.094 174.779 174.900 -0.045 0.000 1.200 17 G CA 0.261 45.346 45.100 -0.026 0.000 0.896 17 G HN 0.532 nan 8.290 nan 0.000 0.536 18 K N -0.437 119.935 120.400 -0.047 0.000 2.156 18 K HA 0.549 4.868 4.320 -0.001 0.000 0.271 18 K C -1.111 175.443 176.600 -0.076 0.000 0.995 18 K CA -0.523 55.725 56.287 -0.065 0.000 0.890 18 K CB 1.425 33.890 32.500 -0.057 0.000 1.073 18 K HN 0.184 nan 8.250 nan 0.000 0.454 19 V N 3.023 122.874 119.914 -0.106 0.000 2.638 19 V HA 0.341 4.460 4.120 -0.001 0.000 0.306 19 V C -0.858 175.135 176.094 -0.169 0.000 1.052 19 V CA -0.801 61.421 62.300 -0.130 0.000 0.885 19 V CB 2.152 33.885 31.823 -0.151 0.000 0.999 19 V HN 0.882 nan 8.190 nan 0.000 0.424 20 T N 6.135 120.591 114.554 -0.163 0.000 2.809 20 T HA 0.644 4.994 4.350 -0.001 0.000 0.284 20 T C -0.532 174.038 174.700 -0.216 0.000 0.992 20 T CA -0.340 61.645 62.100 -0.192 0.000 0.957 20 T CB 0.933 69.724 68.868 -0.129 0.000 0.942 20 T HN 0.367 nan 8.240 nan 0.000 0.439 21 L N 2.701 123.717 121.223 -0.345 0.000 2.307 21 L HA 0.596 4.935 4.340 -0.001 0.000 0.284 21 L C 0.234 177.029 176.870 -0.124 0.000 1.023 21 L CA -0.736 53.911 54.840 -0.321 0.000 0.810 21 L CB 1.545 43.200 42.059 -0.673 0.000 1.231 21 L HN 0.566 nan 8.230 nan 0.000 0.423 22 S N 1.315 117.081 115.700 0.109 0.000 2.509 22 S HA 0.500 4.969 4.470 -0.001 0.000 0.297 22 S C -0.832 173.997 174.600 0.382 0.000 1.118 22 S CA -0.602 57.730 58.200 0.220 0.000 1.074 22 S CB 1.967 65.234 63.200 0.111 0.000 1.038 22 S HN 0.696 nan 8.310 nan 0.000 0.498 23 c N 3.781 122.598 118.600 0.361 0.000 2.397 23 c HA 0.633 5.202 4.570 -0.001 0.000 0.325 23 c C -1.289 172.890 174.090 0.147 0.000 1.201 23 c CA -0.834 55.619 56.329 0.207 0.000 1.377 23 c CB -0.368 42.163 42.510 0.036 0.000 2.038 23 c HN 0.890 nan 8.230 nan 0.000 0.457 24 N N 3.926 122.683 118.700 0.094 0.000 2.400 24 N HA 0.597 5.336 4.740 -0.001 0.000 0.288 24 N C -0.838 174.695 175.510 0.039 0.000 1.024 24 N CA -0.265 52.825 53.050 0.067 0.000 0.894 24 N CB 1.738 40.255 38.487 0.050 0.000 1.173 24 N HN 0.858 nan 8.380 nan 0.000 0.487 25 Q N -1.472 118.344 119.800 0.027 0.000 2.387 25 Q HA 0.694 5.034 4.340 -0.001 0.000 0.273 25 Q C -0.265 175.717 176.000 -0.031 0.000 1.089 25 Q CA -0.904 54.898 55.803 -0.003 0.000 0.824 25 Q CB 1.482 30.226 28.738 0.009 0.000 1.367 25 Q HN 0.516 nan 8.270 nan 0.000 0.443 26 T N -2.408 112.103 114.554 -0.072 0.000 3.252 26 T HA 0.267 4.616 4.350 -0.001 0.000 0.286 26 T C -0.030 174.582 174.700 -0.146 0.000 1.013 26 T CA -0.457 61.591 62.100 -0.086 0.000 0.914 26 T CB -0.220 68.602 68.868 -0.076 0.000 1.131 26 T HN 0.557 nan 8.240 nan 0.000 0.529 27 N N 2.364 120.938 118.700 -0.210 0.000 2.412 27 N HA 0.052 4.792 4.740 -0.001 0.000 0.184 27 N C 0.631 175.926 175.510 -0.358 0.000 1.101 27 N CA 0.117 52.931 53.050 -0.393 0.000 0.881 27 N CB -0.274 37.809 38.487 -0.672 0.000 0.969 27 N HN 0.449 nan 8.380 nan 0.000 0.459 28 N N 1.083 119.683 118.700 -0.167 0.000 2.721 28 N HA -0.228 4.512 4.740 -0.001 0.000 0.249 28 N C -1.117 174.400 175.510 0.011 0.000 1.072 28 N CA 0.631 53.642 53.050 -0.064 0.000 0.710 28 N CB -1.997 36.463 38.487 -0.044 0.000 0.993 28 N HN 0.533 nan 8.380 nan 0.000 0.547 29 H N -0.438 118.646 119.070 0.022 0.000 2.502 29 H HA 0.234 4.790 4.556 -0.001 0.000 0.327 29 H C 1.175 176.496 175.328 -0.011 0.000 1.099 29 H CA -1.018 55.045 56.048 0.026 0.000 1.323 29 H CB 0.865 30.659 29.762 0.053 0.000 1.450 29 H HN 0.167 nan 8.280 nan 0.000 0.502 30 N N 1.684 120.456 118.700 0.121 0.000 2.188 30 N HA -0.105 4.635 4.740 -0.001 0.000 0.184 30 N C -0.199 175.280 175.510 -0.052 0.000 1.018 30 N CA 0.887 53.957 53.050 0.033 0.000 0.858 30 N CB 0.069 38.581 38.487 0.043 0.000 0.989 30 N HN 0.583 nan 8.380 nan 0.000 0.426 31 N N 0.965 119.616 118.700 -0.081 0.000 2.479 31 N HA 0.259 4.999 4.740 -0.001 0.000 0.285 31 N C -0.202 175.055 175.510 -0.422 0.000 1.075 31 N CA 0.185 53.056 53.050 -0.298 0.000 0.967 31 N CB 1.700 40.042 38.487 -0.242 0.000 1.137 31 N HN 0.076 nan 8.380 nan 0.000 0.472 32 M N 1.651 120.787 119.600 -0.773 0.000 2.619 32 M HA 0.460 4.939 4.480 -0.001 0.000 0.297 32 M C -1.483 174.259 176.300 -0.930 0.000 1.229 32 M CA -0.721 54.175 55.300 -0.673 0.000 0.860 32 M CB 2.125 34.419 32.600 -0.510 0.000 1.741 32 M HN 0.395 nan 8.290 nan 0.000 0.462 33 Y N -0.823 119.439 120.300 -0.062 0.000 2.534 33 Y HA 0.477 5.027 4.550 -0.001 0.000 0.345 33 Y C -1.554 174.423 175.900 0.129 0.000 1.031 33 Y CA -0.707 57.438 58.100 0.075 0.000 1.022 33 Y CB 1.646 40.063 38.460 -0.073 0.000 1.292 33 Y HN 0.644 nan 8.280 nan 0.000 0.459 34 W N 2.604 124.120 121.300 0.360 0.000 2.538 34 W HA 0.634 5.294 4.660 -0.001 0.000 0.322 34 W C -1.397 175.145 176.519 0.040 0.000 1.028 34 W CA -0.595 56.893 57.345 0.238 0.000 1.228 34 W CB 1.262 30.784 29.460 0.102 0.000 1.356 34 W HN 0.412 nan 8.180 nan 0.000 0.452 35 Y N 2.038 122.661 120.300 0.538 0.000 2.587 35 Y HA 0.630 5.180 4.550 -0.001 0.000 0.337 35 Y C 0.277 176.356 175.900 0.299 0.000 1.065 35 Y CA -1.437 56.869 58.100 0.344 0.000 1.126 35 Y CB 1.820 40.467 38.460 0.311 0.000 1.279 35 Y HN 0.312 nan 8.280 nan 0.000 0.489 36 R N 0.858 121.507 120.500 0.248 0.000 2.740 36 R HA 0.584 4.923 4.340 -0.001 0.000 0.282 36 R C -1.498 174.835 176.300 0.056 0.000 0.969 36 R CA -1.126 54.936 56.100 -0.063 0.000 0.918 36 R CB 2.047 32.086 30.300 -0.435 0.000 1.175 36 R HN 0.686 nan 8.270 nan 0.000 0.464 37 Q N 1.913 121.739 119.800 0.044 0.000 2.322 37 Q HA 0.283 4.622 4.340 -0.001 0.000 0.265 37 Q C -1.419 174.598 176.000 0.029 0.000 0.985 37 Q CA -0.595 55.255 55.803 0.078 0.000 0.849 37 Q CB 1.655 30.502 28.738 0.183 0.000 1.274 37 Q HN 0.673 nan 8.270 nan 0.000 0.449 38 D N 2.768 123.206 120.400 0.062 0.000 2.857 38 D HA 0.182 4.821 4.640 -0.001 0.000 0.227 38 D C -0.906 175.452 176.300 0.097 0.000 1.192 38 D CA -0.526 53.526 54.000 0.087 0.000 0.857 38 D CB 2.153 43.035 40.800 0.137 0.000 1.645 38 D HN 0.474 nan 8.370 nan 0.000 0.482 39 T N 0.286 114.874 114.554 0.057 0.000 2.871 39 T HA 0.369 4.718 4.350 -0.001 0.000 0.296 39 T C 1.351 176.025 174.700 -0.043 0.000 0.998 39 T CA 1.063 63.168 62.100 0.009 0.000 1.162 39 T CB 0.658 69.527 68.868 0.002 0.000 0.947 39 T HN 0.755 nan 8.240 nan 0.000 0.536 40 G N 2.345 111.085 108.800 -0.100 0.000 2.195 40 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.246 40 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.246 40 G C 0.501 175.177 174.900 -0.374 0.000 0.984 40 G CA 0.069 45.029 45.100 -0.234 0.000 0.633 40 G HN 0.806 nan 8.290 nan 0.000 0.525 41 H N -0.013 119.050 119.070 -0.012 0.000 3.233 41 H HA 0.372 4.928 4.556 -0.001 0.000 0.263 41 H C 1.941 177.256 175.328 -0.022 0.000 1.168 41 H CA 0.786 56.829 56.048 -0.008 0.000 1.159 41 H CB 0.622 30.387 29.762 0.006 0.000 1.593 41 H HN 1.216 nan 8.280 nan 0.000 0.580 42 G N 1.875 110.703 108.800 0.046 0.000 2.614 42 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.303 42 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.303 42 G C -0.358 174.533 174.900 -0.015 0.000 1.270 42 G CA 0.118 45.202 45.100 -0.027 0.000 0.988 42 G HN 0.152 nan 8.290 nan 0.000 0.551 43 L N 1.068 122.244 121.223 -0.078 0.000 2.295 43 L HA 0.678 5.017 4.340 -0.001 0.000 0.285 43 L C 0.872 177.819 176.870 0.128 0.000 1.035 43 L CA -0.043 54.779 54.840 -0.031 0.000 0.806 43 L CB 1.742 43.611 42.059 -0.316 0.000 1.214 43 L HN 0.582 nan 8.230 nan 0.000 0.426 44 R N 2.547 123.191 120.500 0.240 0.000 2.562 44 R HA 0.542 4.881 4.340 -0.001 0.000 0.298 44 R C -1.156 175.309 176.300 0.275 0.000 0.961 44 R CA -1.169 55.067 56.100 0.227 0.000 0.881 44 R CB 1.990 32.327 30.300 0.061 0.000 1.159 44 R HN 0.333 nan 8.270 nan 0.000 0.450 45 L N 4.056 125.360 121.223 0.136 0.000 2.360 45 L HA 0.185 4.524 4.340 -0.001 0.000 0.276 45 L C 0.475 177.275 176.870 -0.115 0.000 1.121 45 L CA 0.650 55.374 54.840 -0.194 0.000 0.845 45 L CB 0.539 42.456 42.059 -0.238 0.000 1.143 45 L HN 0.720 nan 8.230 nan 0.000 0.452 46 I N 3.600 124.089 120.570 -0.135 0.000 2.499 46 I HA 0.095 4.265 4.170 -0.001 0.000 0.243 46 I C 0.330 176.245 176.117 -0.338 0.000 1.085 46 I CA 0.169 61.321 61.300 -0.245 0.000 1.422 46 I CB -0.058 37.718 38.000 -0.373 0.000 1.165 46 I HN 0.522 nan 8.210 nan 0.000 0.440 47 H N -1.212 117.942 119.070 0.141 0.000 2.980 47 H HA 0.437 4.992 4.556 -0.001 0.000 0.367 47 H C -1.543 174.034 175.328 0.415 0.000 1.206 47 H CA -0.593 55.598 56.048 0.238 0.000 1.126 47 H CB 2.273 32.163 29.762 0.213 0.000 1.838 47 H HN 0.018 nan 8.280 nan 0.000 0.552 48 Y N -1.083 119.360 120.300 0.239 0.000 2.818 48 Y HA 0.685 5.234 4.550 -0.001 0.000 0.322 48 Y C -0.885 174.765 175.900 -0.418 0.000 1.323 48 Y CA -1.156 56.859 58.100 -0.142 0.000 1.090 48 Y CB 1.533 39.818 38.460 -0.292 0.000 1.328 48 Y HN 0.481 nan 8.280 nan 0.000 0.482 49 S N -0.504 114.700 115.700 -0.827 0.000 2.543 49 S HA 0.405 4.874 4.470 -0.001 0.000 0.271 49 S C -1.408 172.818 174.600 -0.624 0.000 1.148 49 S CA -0.595 57.126 58.200 -0.797 0.000 0.914 49 S CB 0.476 63.085 63.200 -0.986 0.000 1.096 49 S HN 0.644 nan 8.310 nan 0.000 0.471 50 Y N 2.984 123.135 120.300 -0.248 0.000 2.490 50 Y HA 0.479 5.029 4.550 -0.001 0.000 0.281 50 Y C 1.551 177.372 175.900 -0.131 0.000 1.174 50 Y CA 0.679 58.696 58.100 -0.138 0.000 1.295 50 Y CB 0.394 38.813 38.460 -0.068 0.000 1.062 50 Y HN 0.973 nan 8.280 nan 0.000 0.522 51 G N -1.121 107.651 108.800 -0.046 0.000 2.336 51 G HA2 0.407 4.366 3.960 -0.001 0.000 0.300 51 G HA3 0.407 4.366 3.960 -0.001 0.000 0.300 51 G C -1.371 173.499 174.900 -0.051 0.000 1.375 51 G CA -0.763 44.315 45.100 -0.037 0.000 0.885 51 G HN 0.196 nan 8.290 nan 0.000 0.599 52 A N -0.656 122.149 122.820 -0.025 0.000 2.567 52 A HA 0.565 4.885 4.320 -0.001 0.000 0.240 52 A C 1.820 179.404 177.584 -0.001 0.000 1.053 52 A CA 2.262 54.295 52.037 -0.008 0.000 0.755 52 A CB -0.331 18.672 19.000 0.005 0.000 0.978 52 A HN 2.917 nan 8.150 nan 0.000 0.507 53 G N 0.936 109.740 108.800 0.007 0.000 2.195 53 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.246 53 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.246 53 G C 0.541 175.443 174.900 0.002 0.000 0.984 53 G CA 0.733 45.838 45.100 0.008 0.000 0.633 53 G HN 2.074 nan 8.290 nan 0.000 0.525 54 S N 0.729 116.420 115.700 -0.016 0.000 2.442 54 S HA 0.737 5.207 4.470 -0.001 0.000 0.297 54 S C 0.034 174.586 174.600 -0.079 0.000 1.131 54 S CA 0.879 59.059 58.200 -0.034 0.000 1.092 54 S CB 1.419 64.617 63.200 -0.004 0.000 0.998 54 S HN 1.431 nan 8.310 nan 0.000 0.478 55 T N 2.116 116.627 114.554 -0.071 0.000 2.928 55 T HA 0.657 5.007 4.350 -0.001 0.000 0.296 55 T C -1.492 173.119 174.700 -0.148 0.000 1.000 55 T CA -0.909 61.149 62.100 -0.070 0.000 0.989 55 T CB 1.545 70.407 68.868 -0.011 0.000 1.005 55 T HN 0.545 nan 8.240 nan 0.000 0.442 56 E N 2.102 122.122 120.200 -0.301 0.000 2.248 56 E HA 0.375 4.724 4.350 -0.001 0.000 0.267 56 E C -0.703 175.822 176.600 -0.124 0.000 0.877 56 E CA -0.930 55.230 56.400 -0.399 0.000 0.759 56 E CB 2.554 31.598 29.700 -1.093 0.000 1.182 56 E HN 0.620 nan 8.360 nan 0.000 0.418 57 K N 0.955 121.404 120.400 0.082 0.000 2.401 57 K HA 0.321 4.641 4.320 -0.001 0.000 0.278 57 K C 0.695 177.403 176.600 0.179 0.000 1.018 57 K CA 0.014 56.401 56.287 0.167 0.000 0.981 57 K CB 0.820 33.395 32.500 0.124 0.000 0.933 57 K HN 0.608 nan 8.250 nan 0.000 0.477 58 G N 1.285 110.138 108.800 0.088 0.000 2.714 58 G HA2 -0.029 3.931 3.960 -0.001 0.000 0.197 58 G HA3 -0.029 3.931 3.960 -0.001 0.000 0.197 58 G C 0.214 175.137 174.900 0.038 0.000 1.449 58 G CA -0.266 44.913 45.100 0.132 0.000 1.065 58 G HN 0.575 nan 8.290 nan 0.000 0.575 59 D N -0.228 120.177 120.400 0.008 0.000 2.162 59 D HA -0.052 4.588 4.640 -0.001 0.000 0.203 59 D C 1.432 177.727 176.300 -0.009 0.000 0.967 59 D CA 1.043 55.048 54.000 0.009 0.000 0.840 59 D CB 0.141 40.950 40.800 0.016 0.000 0.972 59 D HN 0.388 nan 8.370 nan 0.000 0.482 60 I N -2.122 118.423 120.570 -0.042 0.000 2.954 60 I HA 0.293 4.463 4.170 -0.001 0.000 0.312 60 I C -2.262 173.825 176.117 -0.049 0.000 1.391 60 I CA -1.559 59.724 61.300 -0.029 0.000 0.906 60 I CB 1.755 39.742 38.000 -0.022 0.000 2.079 60 I HN -0.320 nan 8.210 nan 0.000 0.618 61 P HA 0.037 nan 4.420 nan 0.000 0.236 61 P C -0.178 177.204 177.300 0.136 0.000 1.177 61 P CA 0.443 63.429 63.100 -0.191 0.000 0.773 61 P CB 0.118 31.705 31.700 -0.190 0.000 0.878 62 D N 0.798 121.288 120.400 0.151 0.000 2.450 62 D HA 0.289 4.928 4.640 -0.001 0.000 0.247 62 D C 1.699 178.071 176.300 0.121 0.000 1.162 62 D CA 1.433 55.514 54.000 0.134 0.000 0.879 62 D CB -0.080 40.766 40.800 0.076 0.000 1.163 62 D HN 0.185 nan 8.370 nan 0.000 0.472 63 G N 1.573 110.388 108.800 0.025 0.000 2.176 63 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.253 63 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.253 63 G C -0.242 174.456 174.900 -0.335 0.000 0.979 63 G CA -0.032 44.962 45.100 -0.177 0.000 0.641 63 G HN 0.464 nan 8.290 nan 0.000 0.530 64 Y N -0.241 120.106 120.300 0.078 0.000 2.536 64 Y HA 0.779 5.329 4.550 -0.001 0.000 0.347 64 Y C 0.278 176.278 175.900 0.166 0.000 1.000 64 Y CA -1.160 56.996 58.100 0.094 0.000 1.051 64 Y CB 1.809 40.355 38.460 0.144 0.000 1.259 64 Y HN -0.100 nan 8.280 nan 0.000 0.468 65 K N 1.140 121.608 120.400 0.114 0.000 2.400 65 K HA 0.921 5.241 4.320 -0.001 0.000 0.246 65 K C -1.022 175.384 176.600 -0.323 0.000 0.995 65 K CA -0.983 55.211 56.287 -0.156 0.000 0.840 65 K CB 2.388 34.820 32.500 -0.114 0.000 1.293 65 K HN 0.765 nan 8.250 nan 0.000 0.445 66 A N 0.038 122.570 122.820 -0.480 0.000 2.485 66 A HA 0.779 5.098 4.320 -0.001 0.000 0.292 66 A C -1.105 176.367 177.584 -0.186 0.000 1.147 66 A CA -0.598 51.205 52.037 -0.391 0.000 0.750 66 A CB 1.822 20.579 19.000 -0.405 0.000 1.331 66 A HN 0.479 nan 8.150 nan 0.000 0.419 67 S N -0.916 114.718 115.700 -0.110 0.000 2.566 67 S HA 0.605 5.075 4.470 -0.001 0.000 0.273 67 S C -1.189 173.553 174.600 0.236 0.000 1.157 67 S CA -0.515 57.711 58.200 0.043 0.000 0.938 67 S CB 1.275 64.467 63.200 -0.013 0.000 1.087 67 S HN 0.861 nan 8.310 nan 0.000 0.474 68 R N 5.028 125.677 120.500 0.247 0.000 2.587 68 R HA 0.472 4.811 4.340 -0.001 0.000 0.283 68 R C -2.019 174.347 176.300 0.110 0.000 1.472 68 R CA -1.903 54.346 56.100 0.248 0.000 1.578 68 R CB 0.799 31.183 30.300 0.139 0.000 1.130 68 R HN 0.431 nan 8.270 nan 0.000 0.602 69 P HA 0.004 nan 4.420 nan 0.000 0.229 69 P C -0.617 176.710 177.300 0.044 0.000 1.160 69 P CA 0.602 63.735 63.100 0.054 0.000 0.777 69 P CB 0.463 32.191 31.700 0.046 0.000 0.814 70 S N -2.573 113.159 115.700 0.053 0.000 2.615 70 S HA 0.281 4.750 4.470 -0.001 0.000 0.269 70 S C 0.808 175.427 174.600 0.032 0.000 1.161 70 S CA -0.591 57.631 58.200 0.036 0.000 0.817 70 S CB 1.578 64.798 63.200 0.034 0.000 1.131 70 S HN -0.187 nan 8.310 nan 0.000 0.467 71 Q N 0.676 120.486 119.800 0.018 0.000 2.135 71 Q HA -0.117 4.223 4.340 -0.001 0.000 0.204 71 Q C 1.295 177.305 176.000 0.017 0.000 0.981 71 Q CA 2.590 58.398 55.803 0.008 0.000 0.856 71 Q CB -0.395 28.347 28.738 0.007 0.000 0.902 71 Q HN 0.806 nan 8.270 nan 0.000 0.425 72 E N -0.295 119.922 120.200 0.027 0.000 2.299 72 E HA 0.076 4.426 4.350 -0.001 0.000 0.193 72 E C -0.354 176.286 176.600 0.066 0.000 0.998 72 E CA 0.495 56.915 56.400 0.033 0.000 0.851 72 E CB 0.223 29.937 29.700 0.023 0.000 0.795 72 E HN 0.421 nan 8.360 nan 0.000 0.492 73 N N 0.081 118.838 118.700 0.094 0.000 2.342 73 N HA 0.401 5.141 4.740 -0.001 0.000 0.293 73 N C -1.561 174.107 175.510 0.264 0.000 1.026 73 N CA -0.610 52.529 53.050 0.148 0.000 0.857 73 N CB 1.412 39.965 38.487 0.111 0.000 1.256 73 N HN -0.107 nan 8.380 nan 0.000 0.484 74 F N 2.303 122.317 119.950 0.107 0.000 2.612 74 F HA 0.428 4.954 4.527 -0.001 0.000 0.332 74 F C -0.601 175.431 175.800 0.388 0.000 1.167 74 F CA -1.014 57.090 58.000 0.173 0.000 0.970 74 F CB 0.964 40.026 39.000 0.102 0.000 1.234 74 F HN 0.436 nan 8.300 nan 0.000 0.453 75 S N 5.793 121.487 115.700 -0.010 0.000 2.578 75 S HA 0.831 5.300 4.470 -0.001 0.000 0.301 75 S C -1.453 172.856 174.600 -0.485 0.000 1.091 75 S CA -0.753 57.387 58.200 -0.100 0.000 1.032 75 S CB 2.151 65.312 63.200 -0.066 0.000 1.064 75 S HN 0.689 nan 8.310 nan 0.000 0.508 76 L N 2.315 123.111 121.223 -0.712 0.000 2.333 76 L HA 0.696 5.035 4.340 -0.001 0.000 0.280 76 L C -1.604 174.971 176.870 -0.491 0.000 1.004 76 L CA -0.689 53.647 54.840 -0.842 0.000 0.820 76 L CB 0.984 42.124 42.059 -1.531 0.000 1.247 76 L HN 0.788 nan 8.230 nan 0.000 0.416 77 I N 5.821 126.216 120.570 -0.291 0.000 2.406 77 I HA 0.392 4.562 4.170 -0.001 0.000 0.290 77 I C -1.056 174.980 176.117 -0.134 0.000 0.999 77 I CA -0.385 60.795 61.300 -0.199 0.000 1.124 77 I CB 1.690 39.597 38.000 -0.155 0.000 1.289 77 I HN 0.302 nan 8.210 nan 0.000 0.441 78 L N 6.627 127.752 121.223 -0.164 0.000 2.301 78 L HA 0.395 4.734 4.340 -0.001 0.000 0.278 78 L C 1.297 178.081 176.870 -0.143 0.000 1.022 78 L CA 0.052 54.779 54.840 -0.188 0.000 0.854 78 L CB 0.664 42.587 42.059 -0.227 0.000 1.226 78 L HN 0.527 nan 8.230 nan 0.000 0.429 79 E N 2.723 122.851 120.200 -0.120 0.000 2.107 79 E HA 0.037 4.387 4.350 -0.001 0.000 0.191 79 E C 0.133 176.685 176.600 -0.080 0.000 0.982 79 E CA 1.095 57.442 56.400 -0.088 0.000 0.809 79 E CB 0.346 30.004 29.700 -0.069 0.000 0.756 79 E HN 0.424 nan 8.360 nan 0.000 0.459 80 L N 0.979 122.147 121.223 -0.093 0.000 2.481 80 L HA 0.347 4.687 4.340 -0.001 0.000 0.255 80 L C -0.456 176.360 176.870 -0.089 0.000 1.192 80 L CA -0.715 54.081 54.840 -0.074 0.000 0.924 80 L CB 1.522 43.547 42.059 -0.058 0.000 1.179 80 L HN -0.142 nan 8.230 nan 0.000 0.491 81 A N 1.526 124.295 122.820 -0.084 0.000 2.565 81 A HA 0.443 4.763 4.320 -0.001 0.000 0.237 81 A C 0.594 178.147 177.584 -0.052 0.000 1.053 81 A CA 0.551 52.539 52.037 -0.082 0.000 0.755 81 A CB 0.009 18.974 19.000 -0.058 0.000 0.980 81 A HN 0.602 nan 8.150 nan 0.000 0.506 82 T N 0.030 114.555 114.554 -0.049 0.000 2.906 82 T HA 0.621 4.971 4.350 -0.001 0.000 0.295 82 T C -2.411 172.301 174.700 0.020 0.000 1.061 82 T CA -1.735 60.356 62.100 -0.014 0.000 1.000 82 T CB 1.837 70.690 68.868 -0.025 0.000 1.103 82 T HN 0.213 nan 8.240 nan 0.000 0.486 83 P HA -0.151 nan 4.420 nan 0.000 0.217 83 P C 1.824 179.169 177.300 0.075 0.000 1.148 83 P CA 1.424 64.567 63.100 0.072 0.000 0.828 83 P CB -0.091 31.658 31.700 0.082 0.000 0.783 84 S N -0.957 114.778 115.700 0.059 0.000 2.469 84 S HA -0.202 4.267 4.470 -0.001 0.000 0.238 84 S C 1.722 176.377 174.600 0.092 0.000 0.998 84 S CA 0.977 59.217 58.200 0.066 0.000 0.957 84 S CB -1.081 62.148 63.200 0.048 0.000 0.764 84 S HN 0.296 nan 8.310 nan 0.000 0.514 85 Q N 0.934 120.792 119.800 0.096 0.000 2.403 85 Q HA 0.143 4.482 4.340 -0.001 0.000 0.203 85 Q C -0.221 175.928 176.000 0.249 0.000 0.932 85 Q CA 0.115 56.030 55.803 0.185 0.000 0.945 85 Q CB 0.049 28.838 28.738 0.084 0.000 1.045 85 Q HN 0.432 nan 8.270 nan 0.000 0.511 86 T N 1.004 115.657 114.554 0.164 0.000 2.829 86 T HA 0.185 4.535 4.350 -0.001 0.000 0.293 86 T C -0.091 174.681 174.700 0.120 0.000 0.970 86 T CA 0.290 62.485 62.100 0.158 0.000 1.168 86 T CB 0.527 69.469 68.868 0.123 0.000 0.911 86 T HN 0.074 nan 8.240 nan 0.000 0.535 87 S N 2.182 117.949 115.700 0.112 0.000 2.669 87 S HA 0.494 4.963 4.470 -0.001 0.000 0.266 87 S C -1.653 172.889 174.600 -0.096 0.000 1.149 87 S CA -0.779 57.381 58.200 -0.066 0.000 0.842 87 S CB 0.825 63.855 63.200 -0.282 0.000 1.160 87 S HN 0.397 nan 8.310 nan 0.000 0.487 88 V N 2.662 122.461 119.914 -0.191 0.000 2.417 88 V HA 0.539 4.659 4.120 -0.001 0.000 0.291 88 V C -1.432 174.512 176.094 -0.249 0.000 1.024 88 V CA -0.356 61.849 62.300 -0.158 0.000 0.861 88 V CB 0.844 32.601 31.823 -0.111 0.000 0.985 88 V HN 0.753 nan 8.190 nan 0.000 0.436 89 Y N 4.349 124.597 120.300 -0.087 0.000 2.341 89 Y HA 0.677 5.227 4.550 -0.001 0.000 0.337 89 Y C -0.346 175.559 175.900 0.007 0.000 1.014 89 Y CA -0.643 57.532 58.100 0.126 0.000 1.111 89 Y CB 1.551 40.128 38.460 0.195 0.000 1.194 89 Y HN 0.502 nan 8.280 nan 0.000 0.462 90 F N 2.325 122.584 119.950 0.515 0.000 2.507 90 F HA 0.559 5.085 4.527 -0.001 0.000 0.325 90 F C -0.058 175.903 175.800 0.268 0.000 1.116 90 F CA -1.133 57.083 58.000 0.359 0.000 0.930 90 F CB 1.228 40.394 39.000 0.277 0.000 1.146 90 F HN 0.574 nan 8.300 nan 0.000 0.447 91 c N 1.416 120.011 118.600 -0.009 0.000 2.399 91 c HA 1.017 5.586 4.570 -0.001 0.000 0.348 91 c C -0.214 173.887 174.090 0.019 0.000 1.183 91 c CA -0.580 55.469 56.329 -0.466 0.000 2.023 91 c CB 0.674 42.310 42.510 -1.457 0.000 2.361 91 c HN 1.108 nan 8.230 nan 0.000 0.521 92 A N 1.521 124.351 122.820 0.017 0.000 2.572 92 A HA 0.904 5.224 4.320 -0.001 0.000 0.295 92 A C -0.415 177.226 177.584 0.095 0.000 1.072 92 A CA 0.110 52.123 52.037 -0.040 0.000 0.691 92 A CB 1.331 20.111 19.000 -0.366 0.000 1.291 92 A HN 2.157 nan 8.150 nan 0.000 0.404 93 S N 0.032 115.797 115.700 0.108 0.000 2.566 93 S HA 0.932 5.401 4.470 -0.001 0.000 0.298 93 S C -0.129 174.558 174.600 0.146 0.000 1.083 93 S CA -0.074 58.258 58.200 0.219 0.000 0.978 93 S CB 1.802 65.197 63.200 0.325 0.000 1.073 93 S HN 2.259 nan 8.310 nan 0.000 0.491 94 G N -0.680 108.109 108.800 -0.018 0.000 2.718 94 G HA2 0.800 4.760 3.960 -0.001 0.000 0.295 94 G HA3 0.800 4.760 3.960 -0.001 0.000 0.295 94 G C -0.455 174.142 174.900 -0.504 0.000 1.421 94 G CA -0.383 44.497 45.100 -0.367 0.000 0.902 94 G HN 1.578 nan 8.290 nan 0.000 0.501 95 G N -1.868 106.591 108.800 -0.568 0.000 2.361 95 G HA2 0.594 4.553 3.960 -0.001 0.000 0.299 95 G HA3 0.594 4.553 3.960 -0.001 0.000 0.299 95 G C 0.527 175.325 174.900 -0.169 0.000 1.544 95 G CA 0.940 45.888 45.100 -0.253 0.000 0.860 95 G HN 2.300 nan 8.290 nan 0.000 0.610 96 G N -0.969 107.797 108.800 -0.058 0.000 2.225 96 G HA2 0.326 4.286 3.960 -0.001 0.000 0.267 96 G HA3 0.326 4.286 3.960 -0.001 0.000 0.267 96 G C 1.905 176.775 174.900 -0.050 0.000 1.024 96 G CA 1.415 46.501 45.100 -0.023 0.000 0.784 96 G HN 2.902 nan 8.290 nan 0.000 0.507 97 G N -2.077 106.674 108.800 -0.082 0.000 2.143 97 G HA2 0.185 4.144 3.960 -0.001 0.000 0.248 97 G HA3 0.185 4.144 3.960 -0.001 0.000 0.248 97 G C 0.696 175.513 174.900 -0.138 0.000 0.991 97 G CA 1.590 46.636 45.100 -0.091 0.000 0.689 97 G HN 2.760 nan 8.290 nan 0.000 0.522 98 T N -2.526 111.904 114.554 -0.207 0.000 2.906 98 T HA 0.791 5.140 4.350 -0.001 0.000 0.295 98 T C -0.971 173.452 174.700 -0.462 0.000 1.075 98 T CA -0.755 61.156 62.100 -0.316 0.000 1.005 98 T CB 2.671 71.349 68.868 -0.316 0.000 1.136 98 T HN 1.254 nan 8.240 nan 0.000 0.498 99 L N 2.164 123.050 121.223 -0.561 0.000 2.470 99 L HA 0.640 4.979 4.340 -0.001 0.000 0.268 99 L C -2.042 174.461 176.870 -0.611 0.000 0.964 99 L CA -0.734 53.773 54.840 -0.554 0.000 0.839 99 L CB 1.672 43.447 42.059 -0.474 0.000 1.276 99 L HN 0.854 nan 8.230 nan 0.000 0.403 100 Y N 4.587 124.765 120.300 -0.203 0.000 2.328 100 Y HA 0.571 5.120 4.550 -0.001 0.000 0.336 100 Y C -0.631 175.149 175.900 -0.200 0.000 0.960 100 Y CA -0.471 57.574 58.100 -0.091 0.000 1.134 100 Y CB 1.528 40.018 38.460 0.051 0.000 1.166 100 Y HN 0.399 nan 8.280 nan 0.000 0.464 101 F N 1.248 121.298 119.950 0.168 0.000 2.397 101 F HA 0.600 5.127 4.527 -0.001 0.000 0.331 101 F C 1.082 176.976 175.800 0.156 0.000 1.090 101 F CA -0.619 57.453 58.000 0.119 0.000 1.065 101 F CB 1.186 40.187 39.000 0.000 0.000 1.184 101 F HN 0.583 nan 8.300 nan 0.000 0.499 102 G N 0.393 109.410 108.800 0.363 0.000 2.653 102 G HA2 0.387 4.346 3.960 -0.001 0.000 0.265 102 G HA3 0.387 4.346 3.960 -0.001 0.000 0.265 102 G C 0.597 175.710 174.900 0.356 0.000 1.237 102 G CA -0.120 45.138 45.100 0.262 0.000 0.946 102 G HN 0.863 nan 8.290 nan 0.000 0.522 103 A N -1.300 121.644 122.820 0.206 0.000 2.169 103 A HA 0.544 4.864 4.320 -0.001 0.000 0.212 103 A C 1.390 179.006 177.584 0.053 0.000 1.153 103 A CA 1.388 53.531 52.037 0.177 0.000 0.756 103 A CB -0.754 18.300 19.000 0.091 0.000 0.813 103 A HN 2.523 nan 8.150 nan 0.000 0.471 104 G N -2.284 106.407 108.800 -0.183 0.000 2.697 104 G HA2 0.159 4.118 3.960 -0.001 0.000 0.686 104 G HA3 0.159 4.118 3.960 -0.001 0.000 0.686 104 G C -0.573 174.148 174.900 -0.298 0.000 1.179 104 G CA -0.362 44.306 45.100 -0.720 0.000 0.765 104 G HN 0.549 nan 8.290 nan 0.000 0.649 105 T N 2.571 116.995 114.554 -0.217 0.000 2.809 105 T HA 0.577 4.926 4.350 -0.001 0.000 0.284 105 T C 0.450 175.111 174.700 -0.065 0.000 0.992 105 T CA -0.654 61.407 62.100 -0.067 0.000 0.957 105 T CB 1.086 69.997 68.868 0.072 0.000 0.942 105 T HN 0.616 nan 8.240 nan 0.000 0.439 106 R N 2.451 122.855 120.500 -0.159 0.000 2.234 106 R HA 0.499 4.838 4.340 -0.001 0.000 0.324 106 R C -0.910 175.345 176.300 -0.076 0.000 1.054 106 R CA -0.775 55.189 56.100 -0.227 0.000 0.912 106 R CB 0.790 30.753 30.300 -0.562 0.000 1.030 106 R HN 0.309 nan 8.270 nan 0.000 0.455 107 L N 1.713 122.991 121.223 0.092 0.000 2.356 107 L HA 0.393 4.733 4.340 -0.001 0.000 0.277 107 L C -0.919 176.096 176.870 0.241 0.000 0.996 107 L CA -0.023 54.937 54.840 0.200 0.000 0.822 107 L CB 2.288 44.459 42.059 0.186 0.000 1.256 107 L HN 0.409 nan 8.230 nan 0.000 0.413 108 S N 3.729 119.575 115.700 0.243 0.000 2.498 108 S HA 0.672 5.142 4.470 -0.001 0.000 0.317 108 S C -0.853 173.783 174.600 0.061 0.000 1.090 108 S CA -0.527 57.755 58.200 0.137 0.000 1.089 108 S CB 1.599 64.808 63.200 0.015 0.000 0.997 108 S HN 0.405 nan 8.310 nan 0.000 0.470 109 V N 5.629 125.590 119.914 0.079 0.000 2.328 109 V HA 0.445 4.565 4.120 -0.001 0.000 0.278 109 V C -0.366 175.780 176.094 0.088 0.000 1.021 109 V CA -0.505 61.834 62.300 0.063 0.000 0.838 109 V CB 0.639 32.495 31.823 0.054 0.000 0.999 109 V HN 0.709 nan 8.190 nan 0.000 0.447 110 L N 3.294 124.574 121.223 0.095 0.000 2.334 110 L HA 0.576 4.915 4.340 -0.001 0.000 0.273 110 L C 1.260 178.208 176.870 0.129 0.000 1.013 110 L CA -0.697 54.236 54.840 0.156 0.000 0.816 110 L CB 1.787 43.969 42.059 0.205 0.000 1.278 110 L HN 0.434 nan 8.230 nan 0.000 0.431 111 E N 0.606 120.892 120.200 0.144 0.000 2.110 111 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 111 E C -0.191 176.452 176.600 0.072 0.000 0.988 111 E CA 1.333 57.791 56.400 0.097 0.000 0.804 111 E CB 0.131 29.891 29.700 0.100 0.000 0.745 111 E HN 0.514 nan 8.360 nan 0.000 0.458 112 D N -1.466 118.986 120.400 0.086 0.000 2.934 112 D HA 0.195 4.835 4.640 -0.001 0.000 0.230 112 D C 0.451 176.814 176.300 0.105 0.000 1.204 112 D CA -0.381 53.649 54.000 0.051 0.000 0.873 112 D CB 1.424 42.215 40.800 -0.014 0.000 1.645 112 D HN -0.169 nan 8.370 nan 0.000 0.502 113 L N 2.584 123.878 121.223 0.119 0.000 2.552 113 L HA 0.136 4.476 4.340 -0.001 0.000 0.227 113 L C 2.189 179.246 176.870 0.311 0.000 1.146 113 L CA 0.234 55.217 54.840 0.239 0.000 0.858 113 L CB 0.009 42.242 42.059 0.289 0.000 0.969 113 L HN 0.251 nan 8.230 nan 0.000 0.451 114 R N 0.198 120.754 120.500 0.094 0.000 2.152 114 R HA -0.110 4.230 4.340 -0.001 0.000 0.232 114 R C 1.452 177.814 176.300 0.104 0.000 1.117 114 R CA 1.010 57.118 56.100 0.014 0.000 0.981 114 R CB -0.132 30.092 30.300 -0.127 0.000 0.870 114 R HN 0.440 nan 8.270 nan 0.000 0.451 115 N N 0.130 118.847 118.700 0.028 0.000 2.353 115 N HA 0.007 4.746 4.740 -0.001 0.000 0.185 115 N C -0.220 175.449 175.510 0.265 0.000 1.098 115 N CA 0.225 53.235 53.050 -0.066 0.000 0.872 115 N CB 0.558 38.661 38.487 -0.640 0.000 0.970 115 N HN -0.071 nan 8.380 nan 0.000 0.467 116 V N 2.265 122.432 119.914 0.422 0.000 2.485 116 V HA 0.103 4.223 4.120 -0.001 0.000 0.287 116 V C 0.625 176.902 176.094 0.305 0.000 1.022 116 V CA 0.252 62.828 62.300 0.461 0.000 1.067 116 V CB 0.435 32.468 31.823 0.350 0.000 0.967 116 V HN 0.288 nan 8.190 nan 0.000 0.479 117 T N 4.614 119.344 114.554 0.292 0.000 2.993 117 T HA 0.555 4.905 4.350 -0.001 0.000 0.312 117 T C -3.003 171.512 174.700 -0.308 0.000 1.115 117 T CA -1.809 60.318 62.100 0.046 0.000 1.027 117 T CB 2.750 71.675 68.868 0.095 0.000 1.116 117 T HN 0.413 nan 8.240 nan 0.000 0.464 118 P HA 0.417 nan 4.420 nan 0.000 0.274 118 P C -2.692 174.330 177.300 -0.463 0.000 1.246 118 P CA -1.619 60.795 63.100 -1.143 0.000 0.795 118 P CB -0.262 31.029 31.700 -0.682 0.000 1.006 119 P HA 0.269 nan 4.420 nan 0.000 0.276 119 P C -0.630 176.657 177.300 -0.022 0.000 1.244 119 P CA -0.257 62.838 63.100 -0.007 0.000 0.801 119 P CB 0.844 32.520 31.700 -0.040 0.000 1.006 120 K N 0.919 121.354 120.400 0.059 0.000 2.211 120 K HA 0.455 4.775 4.320 -0.001 0.000 0.275 120 K C -0.717 175.923 176.600 0.066 0.000 1.024 120 K CA -0.814 55.497 56.287 0.041 0.000 0.887 120 K CB 1.231 33.763 32.500 0.052 0.000 1.084 120 K HN 0.210 nan 8.250 nan 0.000 0.463 121 V N 2.258 122.190 119.914 0.030 0.000 2.417 121 V HA 0.304 4.424 4.120 -0.001 0.000 0.291 121 V C -0.429 175.686 176.094 0.035 0.000 1.024 121 V CA -0.652 61.667 62.300 0.032 0.000 0.861 121 V CB 1.718 33.526 31.823 -0.025 0.000 0.985 121 V HN 0.722 nan 8.190 nan 0.000 0.436 122 S N 4.650 120.401 115.700 0.084 0.000 2.521 122 S HA 0.691 5.160 4.470 -0.001 0.000 0.295 122 S C -0.966 173.698 174.600 0.106 0.000 1.098 122 S CA -0.462 57.766 58.200 0.047 0.000 0.999 122 S CB 1.777 65.018 63.200 0.068 0.000 1.034 122 S HN 0.577 nan 8.310 nan 0.000 0.483 123 L N 3.823 125.049 121.223 0.006 0.000 2.280 123 L HA 0.628 4.967 4.340 -0.001 0.000 0.287 123 L C -1.694 175.199 176.870 0.038 0.000 1.023 123 L CA -0.326 54.581 54.840 0.111 0.000 0.819 123 L CB -0.065 42.055 42.059 0.102 0.000 1.212 123 L HN 0.495 nan 8.230 nan 0.000 0.420 124 F N 3.221 123.211 119.950 0.066 0.000 2.411 124 F HA 0.408 4.935 4.527 -0.000 0.000 0.350 124 F C 0.866 176.656 175.800 -0.016 0.000 1.114 124 F CA -0.439 57.580 58.000 0.032 0.000 1.135 124 F CB 0.792 39.805 39.000 0.022 0.000 1.120 124 F HN 0.482 nan 8.300 nan 0.000 0.495 125 E N 4.473 124.722 120.200 0.081 0.000 2.373 125 E HA 0.209 4.558 4.350 -0.001 0.000 0.263 125 E C -2.133 174.349 176.600 -0.197 0.000 1.073 125 E CA -1.846 54.507 56.400 -0.078 0.000 0.894 125 E CB 0.219 29.946 29.700 0.045 0.000 1.008 125 E HN 0.268 nan 8.360 nan 0.000 0.420 126 P HA -0.059 nan 4.420 nan 0.000 0.268 126 P C -0.416 176.723 177.300 -0.268 0.000 1.205 126 P CA -0.019 62.796 63.100 -0.474 0.000 0.771 126 P CB 0.780 31.968 31.700 -0.853 0.000 0.858 127 S N 1.791 117.394 115.700 -0.163 0.000 2.533 127 S HA 0.021 4.491 4.470 -0.001 0.000 0.282 127 S C 1.276 175.843 174.600 -0.054 0.000 1.304 127 S CA -0.297 57.858 58.200 -0.074 0.000 1.063 127 S CB 0.019 63.187 63.200 -0.053 0.000 0.881 127 S HN 0.275 nan 8.310 nan 0.000 0.493 128 K N 3.707 124.113 120.400 0.010 0.000 2.211 128 K HA -0.076 4.244 4.320 -0.001 0.000 0.203 128 K C 2.215 178.839 176.600 0.039 0.000 1.050 128 K CA 1.246 57.568 56.287 0.058 0.000 0.945 128 K CB -0.270 32.283 32.500 0.088 0.000 0.732 128 K HN 0.690 nan 8.250 nan 0.000 0.451 129 A N 1.762 124.591 122.820 0.016 0.000 1.873 129 A HA -0.223 4.097 4.320 -0.001 0.000 0.215 129 A C 2.131 179.714 177.584 -0.002 0.000 1.186 129 A CA 1.536 53.579 52.037 0.010 0.000 0.616 129 A CB -0.388 18.614 19.000 0.004 0.000 0.823 129 A HN 0.391 nan 8.150 nan 0.000 0.442 130 E N -0.119 120.066 120.200 -0.025 0.000 2.051 130 E HA -0.183 4.166 4.350 -0.001 0.000 0.192 130 E C 1.907 178.489 176.600 -0.031 0.000 0.991 130 E CA 1.320 57.696 56.400 -0.041 0.000 0.799 130 E CB -0.244 29.409 29.700 -0.077 0.000 0.748 130 E HN 0.641 nan 8.360 nan 0.000 0.449 131 I N 1.103 121.655 120.570 -0.029 0.000 2.163 131 I HA -0.299 3.870 4.170 -0.001 0.000 0.243 131 I C 2.591 178.742 176.117 0.057 0.000 1.085 131 I CA 1.400 62.704 61.300 0.006 0.000 1.347 131 I CB -0.296 37.731 38.000 0.045 0.000 1.044 131 I HN 0.198 nan 8.210 nan 0.000 0.408 132 A N 0.373 123.231 122.820 0.064 0.000 1.968 132 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 132 A C 1.981 179.589 177.584 0.041 0.000 1.169 132 A CA 1.608 53.685 52.037 0.066 0.000 0.638 132 A CB -0.426 18.611 19.000 0.061 0.000 0.812 132 A HN 0.402 nan 8.150 nan 0.000 0.446 133 N N -0.502 118.212 118.700 0.024 0.000 2.368 133 N HA 0.029 4.769 4.740 -0.001 0.000 0.176 133 N C 1.162 176.677 175.510 0.009 0.000 1.021 133 N CA 1.090 54.148 53.050 0.014 0.000 0.888 133 N CB -0.034 38.456 38.487 0.005 0.000 0.995 133 N HN 0.517 nan 8.380 nan 0.000 0.437 134 K N 0.094 120.496 120.400 0.003 0.000 2.402 134 K HA 0.174 4.493 4.320 -0.001 0.000 0.204 134 K C -0.398 176.203 176.600 0.002 0.000 1.056 134 K CA -0.005 56.280 56.287 -0.004 0.000 1.069 134 K CB 0.822 33.311 32.500 -0.019 0.000 0.888 134 K HN -0.201 nan 8.250 nan 0.000 0.546 135 Q N 0.601 120.410 119.800 0.015 0.000 2.481 135 Q HA -0.191 4.148 4.340 -0.001 0.000 0.272 135 Q C -1.201 174.804 176.000 0.008 0.000 1.157 135 Q CA 1.230 57.050 55.803 0.028 0.000 0.935 135 Q CB -1.623 27.138 28.738 0.037 0.000 1.338 135 Q HN 0.242 nan 8.270 nan 0.000 0.494 136 K N -0.908 119.479 120.400 -0.022 0.000 2.477 136 K HA 0.882 5.201 4.320 -0.001 0.000 0.255 136 K C -1.069 175.467 176.600 -0.107 0.000 0.952 136 K CA -0.478 55.778 56.287 -0.052 0.000 0.826 136 K CB 2.169 34.634 32.500 -0.057 0.000 1.331 136 K HN 0.054 nan 8.250 nan 0.000 0.437 137 A N 1.316 124.043 122.820 -0.155 0.000 2.357 137 A HA 0.482 4.801 4.320 -0.001 0.000 0.295 137 A C -0.936 176.456 177.584 -0.320 0.000 1.121 137 A CA -0.613 51.245 52.037 -0.297 0.000 0.742 137 A CB 1.060 19.798 19.000 -0.437 0.000 1.181 137 A HN 0.517 nan 8.150 nan 0.000 0.454 138 T N 3.588 117.959 114.554 -0.305 0.000 2.743 138 T HA 0.504 4.853 4.350 -0.001 0.000 0.292 138 T C -0.240 174.278 174.700 -0.304 0.000 0.972 138 T CA -0.065 61.870 62.100 -0.274 0.000 0.967 138 T CB 0.245 69.003 68.868 -0.183 0.000 0.926 138 T HN 0.391 nan 8.240 nan 0.000 0.459 139 L N 3.721 124.748 121.223 -0.327 0.000 2.334 139 L HA 0.573 4.913 4.340 -0.001 0.000 0.277 139 L C -0.126 176.755 176.870 0.019 0.000 1.075 139 L CA -0.446 54.279 54.840 -0.192 0.000 0.804 139 L CB 1.280 43.224 42.059 -0.190 0.000 1.174 139 L HN 0.354 nan 8.230 nan 0.000 0.438 140 V N 1.711 121.733 119.914 0.181 0.000 2.487 140 V HA 0.361 4.481 4.120 -0.001 0.000 0.298 140 V C -0.583 175.744 176.094 0.388 0.000 1.028 140 V CA -0.680 61.773 62.300 0.255 0.000 0.860 140 V CB 1.810 33.677 31.823 0.073 0.000 0.991 140 V HN 0.897 nan 8.190 nan 0.000 0.427 141 c N 7.133 125.976 118.600 0.406 0.000 2.329 141 c HA 0.828 5.397 4.570 -0.001 0.000 0.329 141 c C -0.673 173.527 174.090 0.182 0.000 1.275 141 c CA -0.489 55.969 56.329 0.215 0.000 1.726 141 c CB 0.498 42.937 42.510 -0.119 0.000 2.291 141 c HN 0.798 nan 8.230 nan 0.000 0.514 142 L N 6.256 127.604 121.223 0.208 0.000 2.376 142 L HA 0.768 5.108 4.340 -0.001 0.000 0.275 142 L C -0.112 176.872 176.870 0.191 0.000 0.987 142 L CA -0.246 54.711 54.840 0.195 0.000 0.828 142 L CB 1.265 43.451 42.059 0.211 0.000 1.249 142 L HN 0.877 nan 8.230 nan 0.000 0.409 143 A N 6.104 129.047 122.820 0.205 0.000 2.288 143 A HA 0.908 5.227 4.320 -0.001 0.000 0.320 143 A C -0.326 177.497 177.584 0.398 0.000 1.217 143 A CA -0.573 51.608 52.037 0.241 0.000 0.840 143 A CB 0.626 19.715 19.000 0.149 0.000 1.179 143 A HN 0.765 nan 8.150 nan 0.000 0.504 144 R N 0.804 121.506 120.500 0.336 0.000 2.867 144 R HA 0.662 5.002 4.340 -0.001 0.000 0.268 144 R C 0.603 177.047 176.300 0.241 0.000 1.014 144 R CA -0.325 55.934 56.100 0.265 0.000 0.946 144 R CB 1.839 32.236 30.300 0.161 0.000 1.208 144 R HN 1.591 nan 8.270 nan 0.000 0.477 145 G N 1.178 110.044 108.800 0.110 0.000 2.179 145 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.257 145 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.257 145 G C -0.205 174.786 174.900 0.152 0.000 1.010 145 G CA 0.846 45.999 45.100 0.088 0.000 0.736 145 G HN 0.486 nan 8.290 nan 0.000 0.513 146 F N -1.605 118.449 119.950 0.173 0.000 2.440 146 F HA 0.901 5.428 4.527 -0.000 0.000 0.328 146 F C -0.382 175.711 175.800 0.488 0.000 1.070 146 F CA -2.793 55.316 58.000 0.180 0.000 1.011 146 F CB 1.292 40.340 39.000 0.079 0.000 1.226 146 F HN 0.106 nan 8.300 nan 0.000 0.491 147 F N 3.303 123.552 119.950 0.499 0.000 2.639 147 F HA 0.524 5.051 4.527 -0.001 0.000 0.320 147 F C -2.758 173.351 175.800 0.514 0.000 1.128 147 F CA -2.154 56.146 58.000 0.500 0.000 1.037 147 F CB 1.983 41.204 39.000 0.369 0.000 1.288 147 F HN 0.379 nan 8.300 nan 0.000 0.463 148 P HA 0.149 nan 4.420 nan 0.000 0.307 148 P C -0.549 176.708 177.300 -0.071 0.000 1.306 148 P CA 0.135 62.867 63.100 -0.613 0.000 0.742 148 P CB 0.644 31.948 31.700 -0.660 0.000 1.349 149 D N -2.375 117.849 120.400 -0.293 0.000 2.538 149 D HA -0.027 4.612 4.640 -0.001 0.000 0.234 149 D C -0.130 176.256 176.300 0.143 0.000 1.191 149 D CA -0.089 53.850 54.000 -0.100 0.000 0.828 149 D CB -1.548 38.793 40.800 -0.765 0.000 0.981 149 D HN 0.427 nan 8.370 nan 0.000 0.490 150 H N 0.614 119.640 119.070 -0.073 0.000 3.045 150 H HA 0.296 4.851 4.556 -0.001 0.000 0.254 150 H C 0.112 175.430 175.328 -0.017 0.000 1.747 150 H CA -0.658 55.350 56.048 -0.067 0.000 1.444 150 H CB 0.364 30.056 29.762 -0.118 0.000 1.778 150 H HN 0.124 nan 8.280 nan 0.000 0.544 151 V N 0.014 119.962 119.914 0.056 0.000 2.914 151 V HA 0.527 4.646 4.120 -0.001 0.000 0.314 151 V C -0.468 175.622 176.094 -0.008 0.000 1.084 151 V CA -1.092 61.172 62.300 -0.060 0.000 0.963 151 V CB 2.957 34.553 31.823 -0.377 0.000 1.025 151 V HN 0.483 nan 8.190 nan 0.000 0.432 152 E N 2.694 122.887 120.200 -0.011 0.000 2.246 152 E HA 0.575 4.924 4.350 -0.001 0.000 0.266 152 E C -1.446 175.147 176.600 -0.012 0.000 0.880 152 E CA -0.574 55.839 56.400 0.022 0.000 0.762 152 E CB 2.944 32.698 29.700 0.089 0.000 1.180 152 E HN 0.791 nan 8.360 nan 0.000 0.416 153 L N 2.582 123.800 121.223 -0.009 0.000 2.307 153 L HA 0.564 4.903 4.340 -0.001 0.000 0.284 153 L C -0.815 176.042 176.870 -0.021 0.000 1.023 153 L CA -0.183 54.630 54.840 -0.046 0.000 0.810 153 L CB 1.105 43.130 42.059 -0.056 0.000 1.231 153 L HN 0.671 nan 8.230 nan 0.000 0.423 154 S N 1.923 117.593 115.700 -0.050 0.000 2.595 154 S HA 0.641 5.111 4.470 -0.001 0.000 0.281 154 S C -1.613 172.919 174.600 -0.112 0.000 1.117 154 S CA -0.803 57.383 58.200 -0.024 0.000 0.873 154 S CB 1.178 64.435 63.200 0.096 0.000 1.108 154 S HN 0.571 nan 8.310 nan 0.000 0.477 155 W N 0.352 121.560 121.300 -0.152 0.000 2.606 155 W HA 0.698 5.357 4.660 -0.001 0.000 0.332 155 W C -1.560 174.773 176.519 -0.310 0.000 1.052 155 W CA -0.224 57.076 57.345 -0.075 0.000 1.223 155 W CB 1.438 30.851 29.460 -0.079 0.000 1.383 155 W HN 0.691 nan 8.180 nan 0.000 0.524 156 W N 2.911 124.299 121.300 0.146 0.000 2.715 156 W HA 0.610 5.270 4.660 -0.001 0.000 0.331 156 W C -1.279 175.225 176.519 -0.025 0.000 1.031 156 W CA -0.912 56.446 57.345 0.022 0.000 1.237 156 W CB 1.278 30.710 29.460 -0.047 0.000 1.378 156 W HN -0.160 nan 8.180 nan 0.000 0.454 157 V N 4.815 124.808 119.914 0.132 0.000 2.409 157 V HA 0.264 4.383 4.120 -0.001 0.000 0.291 157 V C 0.068 176.184 176.094 0.038 0.000 1.020 157 V CA -1.040 61.266 62.300 0.010 0.000 0.848 157 V CB 1.399 33.258 31.823 0.061 0.000 0.990 157 V HN 0.707 nan 8.190 nan 0.000 0.430 158 N N 4.085 122.774 118.700 -0.017 0.000 2.725 158 N HA -0.216 4.523 4.740 -0.001 0.000 0.249 158 N C 1.172 176.774 175.510 0.153 0.000 1.103 158 N CA 1.598 54.696 53.050 0.080 0.000 0.707 158 N CB -1.132 37.397 38.487 0.070 0.000 1.043 158 N HN 1.517 nan 8.380 nan 0.000 0.553 159 G N -1.507 107.421 108.800 0.213 0.000 2.176 159 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.253 159 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.253 159 G C -0.009 175.139 174.900 0.414 0.000 0.979 159 G CA 0.862 46.123 45.100 0.269 0.000 0.641 159 G HN 0.511 nan 8.290 nan 0.000 0.530 160 K N 0.575 121.170 120.400 0.325 0.000 2.207 160 K HA 0.465 4.785 4.320 -0.001 0.000 0.255 160 K C -0.057 176.504 176.600 -0.066 0.000 0.941 160 K CA -0.725 55.691 56.287 0.215 0.000 0.825 160 K CB 2.022 34.578 32.500 0.094 0.000 1.119 160 K HN 0.269 nan 8.250 nan 0.000 0.430 161 E N 2.179 122.026 120.200 -0.589 0.000 2.384 161 E HA 0.090 4.440 4.350 -0.001 0.000 0.266 161 E C -0.715 175.549 176.600 -0.560 0.000 1.012 161 E CA -0.463 55.292 56.400 -1.074 0.000 0.901 161 E CB 0.778 29.620 29.700 -1.430 0.000 0.967 161 E HN 0.353 nan 8.360 nan 0.000 0.435 162 V N 2.401 121.987 119.914 -0.547 0.000 2.715 162 V HA 0.403 4.522 4.120 -0.001 0.000 0.310 162 V C 0.128 175.900 176.094 -0.536 0.000 1.054 162 V CA -0.454 61.627 62.300 -0.365 0.000 0.928 162 V CB 1.751 33.470 31.823 -0.174 0.000 1.007 162 V HN 0.836 nan 8.190 nan 0.000 0.437 163 H N 0.641 119.650 119.070 -0.101 0.000 2.735 163 H HA 0.286 4.841 4.556 -0.001 0.000 0.250 163 H C 0.912 176.191 175.328 -0.082 0.000 0.948 163 H CA 0.345 56.348 56.048 -0.074 0.000 1.137 163 H CB 0.747 30.469 29.762 -0.068 0.000 1.440 163 H HN 0.648 nan 8.280 nan 0.000 0.444 164 S N 0.231 115.945 115.700 0.023 0.000 2.558 164 S HA 0.245 4.715 4.470 -0.001 0.000 0.288 164 S C 1.269 175.809 174.600 -0.101 0.000 1.318 164 S CA 0.831 59.006 58.200 -0.042 0.000 1.056 164 S CB 0.505 63.670 63.200 -0.059 0.000 0.853 164 S HN 0.774 nan 8.310 nan 0.000 0.505 165 G N 1.387 110.125 108.800 -0.103 0.000 2.153 165 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.252 165 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.252 165 G C -0.027 174.753 174.900 -0.201 0.000 0.994 165 G CA 0.197 45.210 45.100 -0.145 0.000 0.698 165 G HN 0.695 nan 8.290 nan 0.000 0.521 166 V N -0.311 119.505 119.914 -0.163 0.000 2.513 166 V HA 0.692 4.811 4.120 -0.001 0.000 0.299 166 V C 0.195 176.257 176.094 -0.053 0.000 1.035 166 V CA -0.502 61.691 62.300 -0.179 0.000 0.889 166 V CB 1.984 33.732 31.823 -0.125 0.000 0.988 166 V HN 0.527 nan 8.190 nan 0.000 0.440 167 C N 4.032 123.324 119.300 -0.014 0.000 2.432 167 C HA 0.726 5.185 4.460 -0.001 0.000 0.334 167 C C 0.179 175.236 174.990 0.113 0.000 1.155 167 C CA -0.092 58.952 59.018 0.043 0.000 1.335 167 C CB 0.730 28.482 27.740 0.020 0.000 1.964 167 C HN 0.982 nan 8.230 nan 0.000 0.444 168 T N 4.387 119.020 114.554 0.131 0.000 2.855 168 T HA 0.339 4.688 4.350 -0.001 0.000 0.281 168 T C -0.705 174.066 174.700 0.118 0.000 1.007 168 T CA -0.347 61.848 62.100 0.157 0.000 1.009 168 T CB 1.090 70.054 68.868 0.161 0.000 0.983 168 T HN 0.636 nan 8.240 nan 0.000 0.455 169 D N 4.378 124.860 120.400 0.135 0.000 2.533 169 D HA 0.033 4.673 4.640 -0.001 0.000 0.236 169 D C -1.058 175.264 176.300 0.038 0.000 1.137 169 D CA -1.186 52.878 54.000 0.105 0.000 0.867 169 D CB 0.968 41.856 40.800 0.147 0.000 1.170 169 D HN 0.288 nan 8.370 nan 0.000 0.474 170 P HA -0.101 nan 4.420 nan 0.000 0.226 170 P C -0.036 177.238 177.300 -0.044 0.000 1.153 170 P CA 0.953 64.048 63.100 -0.007 0.000 0.777 170 P CB 0.693 32.390 31.700 -0.005 0.000 0.794 171 Q N -0.581 119.148 119.800 -0.118 0.000 2.315 171 Q HA 0.567 4.907 4.340 -0.001 0.000 0.273 171 Q C -0.725 175.114 176.000 -0.268 0.000 1.053 171 Q CA -0.867 54.844 55.803 -0.154 0.000 0.817 171 Q CB 2.920 31.561 28.738 -0.161 0.000 1.326 171 Q HN -0.054 nan 8.270 nan 0.000 0.423 172 A N 2.150 124.926 122.820 -0.073 0.000 2.483 172 A HA 0.353 4.672 4.320 -0.001 0.000 0.238 172 A C -1.009 176.587 177.584 0.021 0.000 1.070 172 A CA 0.244 52.327 52.037 0.077 0.000 0.770 172 A CB 0.004 19.185 19.000 0.301 0.000 1.008 172 A HN 0.556 nan 8.150 nan 0.000 0.497 173 Y N 0.776 121.231 120.300 0.258 0.000 2.342 173 Y HA 0.368 4.917 4.550 -0.001 0.000 0.334 173 Y C 0.708 176.654 175.900 0.076 0.000 1.067 173 Y CA -0.209 57.986 58.100 0.157 0.000 1.128 173 Y CB 1.431 39.940 38.460 0.082 0.000 1.200 173 Y HN 0.628 nan 8.280 nan 0.000 0.464 174 K N 3.391 123.839 120.400 0.079 0.000 2.285 174 K HA 0.070 4.389 4.320 -0.001 0.000 0.286 174 K C 0.480 176.999 176.600 -0.135 0.000 1.072 174 K CA -0.157 55.956 56.287 -0.290 0.000 0.913 174 K CB 0.587 32.856 32.500 -0.384 0.000 1.067 174 K HN 0.899 nan 8.250 nan 0.000 0.479 175 E N 1.778 121.887 120.200 -0.151 0.000 2.476 175 E HA 0.024 4.373 4.350 -0.001 0.000 0.199 175 E C -0.203 176.331 176.600 -0.111 0.000 1.021 175 E CA -0.256 56.089 56.400 -0.092 0.000 0.907 175 E CB 0.512 30.181 29.700 -0.052 0.000 0.974 175 E HN 0.385 nan 8.360 nan 0.000 0.489 176 S N -0.939 114.662 115.700 -0.165 0.000 2.643 176 S HA 0.256 4.725 4.470 -0.001 0.000 0.270 176 S C 0.059 174.496 174.600 -0.272 0.000 1.166 176 S CA -0.760 57.338 58.200 -0.169 0.000 0.815 176 S CB 0.921 64.052 63.200 -0.116 0.000 1.139 176 S HN -0.066 nan 8.310 nan 0.000 0.472 177 N N 0.073 118.572 118.700 -0.336 0.000 2.137 177 N HA -0.065 4.674 4.740 -0.001 0.000 0.190 177 N C -0.072 174.928 175.510 -0.850 0.000 1.017 177 N CA 1.782 54.467 53.050 -0.608 0.000 0.859 177 N CB -0.595 37.427 38.487 -0.775 0.000 1.002 177 N HN 0.698 nan 8.380 nan 0.000 0.428 178 Y N -1.326 118.770 120.300 -0.341 0.000 2.672 178 Y HA 0.472 5.022 4.550 -0.000 0.000 0.272 178 Y C -0.015 175.705 175.900 -0.301 0.000 1.055 178 Y CA -0.652 57.062 58.100 -0.643 0.000 1.151 178 Y CB 0.424 38.439 38.460 -0.742 0.000 1.190 178 Y HN -0.231 nan 8.280 nan 0.000 0.574 179 S N 0.203 115.835 115.700 -0.115 0.000 2.668 179 S HA 0.588 5.057 4.470 -0.001 0.000 0.277 179 S C -1.456 172.985 174.600 -0.265 0.000 1.170 179 S CA -0.345 57.814 58.200 -0.068 0.000 0.994 179 S CB 0.418 63.583 63.200 -0.058 0.000 1.051 179 S HN 0.209 nan 8.310 nan 0.000 0.484 180 Y N 1.574 121.673 120.300 -0.334 0.000 2.496 180 Y HA 0.700 5.250 4.550 -0.001 0.000 0.331 180 Y C 0.547 175.996 175.900 -0.752 0.000 1.140 180 Y CA -0.530 57.219 58.100 -0.584 0.000 1.166 180 Y CB 1.534 39.444 38.460 -0.916 0.000 1.249 180 Y HN 0.657 nan 8.280 nan 0.000 0.479 181 C N 2.140 121.395 119.300 -0.074 0.000 2.898 181 C HA 0.781 5.241 4.460 -0.001 0.000 0.304 181 C C -1.197 174.068 174.990 0.458 0.000 1.237 181 C CA -0.943 58.200 59.018 0.208 0.000 1.529 181 C CB 1.670 29.521 27.740 0.185 0.000 2.021 181 C HN 0.697 nan 8.230 nan 0.000 0.474 182 L N 2.562 124.091 121.223 0.511 0.000 2.482 182 L HA 0.748 5.088 4.340 -0.001 0.000 0.263 182 L C -0.249 176.800 176.870 0.299 0.000 0.957 182 L CA 0.312 55.403 54.840 0.418 0.000 0.836 182 L CB 2.067 44.358 42.059 0.387 0.000 1.324 182 L HN 0.891 nan 8.230 nan 0.000 0.406 183 S N 2.248 118.110 115.700 0.270 0.000 2.600 183 S HA 0.951 5.421 4.470 -0.001 0.000 0.300 183 S C -0.747 173.978 174.600 0.209 0.000 1.087 183 S CA -0.569 57.754 58.200 0.204 0.000 0.965 183 S CB 1.917 65.211 63.200 0.157 0.000 1.089 183 S HN 0.806 nan 8.310 nan 0.000 0.496 184 S N 0.067 115.912 115.700 0.242 0.000 2.541 184 S HA 0.627 5.096 4.470 -0.001 0.000 0.271 184 S C -1.473 173.370 174.600 0.405 0.000 1.133 184 S CA -0.813 57.594 58.200 0.345 0.000 0.876 184 S CB 1.374 64.857 63.200 0.471 0.000 1.105 184 S HN 0.793 nan 8.310 nan 0.000 0.470 185 R N 1.487 122.129 120.500 0.237 0.000 2.637 185 R HA 0.661 5.001 4.340 -0.001 0.000 0.291 185 R C -1.542 174.560 176.300 -0.331 0.000 0.963 185 R CA -0.837 55.269 56.100 0.009 0.000 0.901 185 R CB 1.775 32.042 30.300 -0.054 0.000 1.160 185 R HN 0.486 nan 8.270 nan 0.000 0.457 186 L N 2.444 123.243 121.223 -0.707 0.000 2.356 186 L HA 0.508 4.848 4.340 -0.001 0.000 0.277 186 L C -1.010 175.559 176.870 -0.501 0.000 0.996 186 L CA -0.323 53.971 54.840 -0.910 0.000 0.822 186 L CB 1.589 42.634 42.059 -1.689 0.000 1.256 186 L HN 0.522 nan 8.230 nan 0.000 0.413 187 R N 4.465 124.762 120.500 -0.339 0.000 2.437 187 R HA 0.822 5.161 4.340 -0.001 0.000 0.310 187 R C -1.281 174.916 176.300 -0.170 0.000 0.955 187 R CA -0.551 55.411 56.100 -0.231 0.000 0.851 187 R CB 1.577 31.774 30.300 -0.171 0.000 1.161 187 R HN 0.673 nan 8.270 nan 0.000 0.446 188 V N 0.412 120.256 119.914 -0.117 0.000 3.141 188 V HA 0.642 4.762 4.120 -0.001 0.000 0.312 188 V C -0.065 176.039 176.094 0.017 0.000 1.157 188 V CA -0.975 61.310 62.300 -0.024 0.000 1.041 188 V CB 1.747 33.675 31.823 0.175 0.000 1.071 188 V HN 0.876 nan 8.190 nan 0.000 0.441 189 S N 1.034 116.776 115.700 0.070 0.000 2.579 189 S HA 0.532 5.001 4.470 -0.001 0.000 0.275 189 S C 1.349 176.025 174.600 0.127 0.000 1.345 189 S CA 0.113 58.363 58.200 0.085 0.000 1.031 189 S CB 1.096 64.355 63.200 0.098 0.000 0.892 189 S HN 1.993 nan 8.310 nan 0.000 0.529 190 A N 2.252 125.110 122.820 0.063 0.000 1.940 190 A HA -0.034 4.286 4.320 -0.001 0.000 0.219 190 A C 2.241 179.848 177.584 0.039 0.000 1.176 190 A CA 2.035 54.070 52.037 -0.003 0.000 0.631 190 A CB -1.778 17.235 19.000 0.022 0.000 0.814 190 A HN 0.896 nan 8.150 nan 0.000 0.446 191 T N -1.176 113.470 114.554 0.153 0.000 2.788 191 T HA -0.098 4.251 4.350 -0.001 0.000 0.268 191 T C 1.552 176.394 174.700 0.237 0.000 1.044 191 T CA 1.477 63.697 62.100 0.200 0.000 1.139 191 T CB -0.332 68.641 68.868 0.176 0.000 0.867 191 T HN 0.471 nan 8.240 nan 0.000 0.454 192 F N 0.492 120.523 119.950 0.135 0.000 2.163 192 F HA 0.047 4.573 4.527 -0.001 0.000 0.297 192 F C 2.146 178.132 175.800 0.311 0.000 1.094 192 F CA 0.786 58.904 58.000 0.196 0.000 1.290 192 F CB -0.245 38.873 39.000 0.197 0.000 1.017 192 F HN 0.295 nan 8.300 nan 0.000 0.483 193 W N 0.285 121.661 121.300 0.127 0.000 2.402 193 W HA -0.202 4.458 4.660 -0.000 0.000 0.286 193 W C 1.487 178.018 176.519 0.019 0.000 1.221 193 W CA 1.449 58.790 57.345 -0.006 0.000 1.257 193 W CB -0.495 28.828 29.460 -0.228 0.000 1.120 193 W HN 0.072 nan 8.180 nan 0.000 0.551 194 H N 0.155 119.235 119.070 0.017 0.000 2.556 194 H HA 0.010 4.566 4.556 -0.001 0.000 0.268 194 H C 0.225 175.473 175.328 -0.133 0.000 0.996 194 H CA 0.600 56.585 56.048 -0.105 0.000 1.157 194 H CB -0.559 29.222 29.762 0.031 0.000 1.355 194 H HN -0.003 nan 8.280 nan 0.000 0.597 195 N N 1.995 120.670 118.700 -0.042 0.000 2.411 195 N HA 0.019 4.759 4.740 -0.001 0.000 0.259 195 N C -1.877 173.561 175.510 -0.121 0.000 1.103 195 N CA -1.937 51.061 53.050 -0.088 0.000 0.954 195 N CB 1.545 39.944 38.487 -0.147 0.000 1.085 195 N HN -0.043 nan 8.380 nan 0.000 0.485 196 P HA -0.111 nan 4.420 nan 0.000 0.221 196 P C 1.152 178.454 177.300 0.002 0.000 1.145 196 P CA 0.974 64.044 63.100 -0.050 0.000 0.795 196 P CB 0.306 31.977 31.700 -0.048 0.000 0.775 197 R N -0.563 119.922 120.500 -0.025 0.000 2.090 197 R HA -0.011 4.329 4.340 -0.001 0.000 0.228 197 R C 0.312 176.630 176.300 0.030 0.000 1.110 197 R CA 0.529 56.636 56.100 0.011 0.000 0.973 197 R CB -0.306 29.980 30.300 -0.023 0.000 0.869 197 R HN 0.162 nan 8.270 nan 0.000 0.440 198 N N 1.302 119.918 118.700 -0.140 0.000 2.454 198 N HA -0.090 4.650 4.740 -0.001 0.000 0.260 198 N C -0.942 174.364 175.510 -0.341 0.000 1.218 198 N CA 0.614 53.437 53.050 -0.378 0.000 0.904 198 N CB 0.521 38.525 38.487 -0.805 0.000 1.065 198 N HN 0.336 nan 8.380 nan 0.000 0.462 199 H N 2.282 120.954 119.070 -0.662 0.000 2.505 199 H HA 0.345 4.900 4.556 -0.001 0.000 0.338 199 H C -1.151 173.717 175.328 -0.767 0.000 1.057 199 H CA -0.705 54.865 56.048 -0.796 0.000 1.202 199 H CB 0.600 29.902 29.762 -0.766 0.000 1.466 199 H HN 0.303 nan 8.280 nan 0.000 0.499 200 F N 4.408 124.081 119.950 -0.462 0.000 2.477 200 F HA 0.403 4.929 4.527 -0.001 0.000 0.335 200 F C 0.199 175.807 175.800 -0.321 0.000 1.130 200 F CA -0.803 57.092 58.000 -0.175 0.000 0.948 200 F CB 1.527 40.622 39.000 0.159 0.000 1.154 200 F HN 0.368 nan 8.300 nan 0.000 0.439 201 R N 2.660 123.116 120.500 -0.074 0.000 2.575 201 R HA 0.653 4.992 4.340 -0.001 0.000 0.293 201 R C -1.649 174.643 176.300 -0.015 0.000 0.983 201 R CA -0.519 55.518 56.100 -0.104 0.000 0.887 201 R CB 1.615 31.770 30.300 -0.240 0.000 1.184 201 R HN 0.871 nan 8.270 nan 0.000 0.445 202 c N 4.292 122.751 118.600 -0.236 0.000 2.307 202 c HA 0.418 4.988 4.570 -0.001 0.000 0.340 202 c C -0.404 173.510 174.090 -0.293 0.000 1.275 202 c CA -0.170 55.796 56.329 -0.606 0.000 1.811 202 c CB 0.753 42.787 42.510 -0.793 0.000 2.372 202 c HN 0.901 nan 8.230 nan 0.000 0.531 203 Q N 4.529 124.207 119.800 -0.204 0.000 2.340 203 Q HA 0.669 5.008 4.340 -0.001 0.000 0.268 203 Q C -1.734 174.202 176.000 -0.108 0.000 1.031 203 Q CA -0.492 55.244 55.803 -0.112 0.000 0.804 203 Q CB 1.934 30.643 28.738 -0.049 0.000 1.286 203 Q HN 0.685 nan 8.270 nan 0.000 0.448 204 V N 4.297 124.142 119.914 -0.115 0.000 2.378 204 V HA 0.239 4.359 4.120 -0.001 0.000 0.288 204 V C -0.439 175.592 176.094 -0.106 0.000 1.016 204 V CA -0.661 61.568 62.300 -0.118 0.000 0.840 204 V CB 1.459 33.189 31.823 -0.154 0.000 0.994 204 V HN 0.793 nan 8.190 nan 0.000 0.431 205 Q N 4.012 123.748 119.800 -0.106 0.000 2.294 205 Q HA 0.398 4.738 4.340 -0.001 0.000 0.257 205 Q C -1.264 174.584 176.000 -0.253 0.000 0.955 205 Q CA -0.395 55.300 55.803 -0.180 0.000 0.936 205 Q CB 0.866 29.491 28.738 -0.188 0.000 1.188 205 Q HN 0.657 nan 8.270 nan 0.000 0.420 206 F N 5.289 125.006 119.950 -0.388 0.000 2.411 206 F HA 0.317 4.844 4.527 -0.001 0.000 0.352 206 F C -0.854 174.717 175.800 -0.380 0.000 1.123 206 F CA -0.667 57.131 58.000 -0.337 0.000 1.044 206 F CB 0.798 39.667 39.000 -0.218 0.000 1.135 206 F HN 0.570 nan 8.300 nan 0.000 0.461 207 H N 5.777 124.425 119.070 -0.704 0.000 2.690 207 H HA 0.419 4.974 4.556 -0.001 0.000 0.289 207 H C 0.329 175.069 175.328 -0.979 0.000 1.089 207 H CA -0.037 55.668 56.048 -0.572 0.000 1.299 207 H CB 0.938 30.566 29.762 -0.224 0.000 1.405 207 H HN 0.902 nan 8.280 nan 0.000 0.463 208 G N 2.581 111.000 108.800 -0.634 0.000 3.286 208 G HA2 0.369 4.329 3.960 -0.001 0.000 0.166 208 G HA3 0.369 4.329 3.960 -0.001 0.000 0.166 208 G C -0.093 174.708 174.900 -0.164 0.000 1.155 208 G CA -0.767 44.067 45.100 -0.443 0.000 0.871 208 G HN 0.415 nan 8.290 nan 0.000 0.637 209 L N 1.464 122.648 121.223 -0.066 0.000 2.452 209 L HA 0.368 4.708 4.340 -0.001 0.000 0.267 209 L C 1.052 177.903 176.870 -0.032 0.000 1.188 209 L CA -0.421 54.398 54.840 -0.036 0.000 0.821 209 L CB 1.160 43.203 42.059 -0.027 0.000 1.102 209 L HN 0.609 nan 8.230 nan 0.000 0.470 210 S N 0.223 115.915 115.700 -0.013 0.000 2.730 210 S HA 0.268 4.738 4.470 -0.001 0.000 0.284 210 S C 0.695 175.298 174.600 0.004 0.000 1.153 210 S CA -0.867 57.329 58.200 -0.006 0.000 0.995 210 S CB 1.504 64.702 63.200 -0.005 0.000 1.058 210 S HN 0.560 nan 8.310 nan 0.000 0.552 211 E N 1.332 121.535 120.200 0.005 0.000 2.153 211 E HA -0.131 4.219 4.350 -0.001 0.000 0.194 211 E C 1.674 178.288 176.600 0.023 0.000 0.988 211 E CA 1.182 57.589 56.400 0.012 0.000 0.811 211 E CB -0.378 29.327 29.700 0.009 0.000 0.746 211 E HN 0.886 nan 8.360 nan 0.000 0.466 212 E N 1.419 121.631 120.200 0.020 0.000 2.502 212 E HA -0.025 4.324 4.350 -0.001 0.000 0.194 212 E C -0.411 176.210 176.600 0.036 0.000 1.062 212 E CA 0.123 56.537 56.400 0.023 0.000 0.867 212 E CB -0.172 29.535 29.700 0.012 0.000 0.888 212 E HN -0.001 nan 8.360 nan 0.000 0.510 213 D N 2.139 122.568 120.400 0.048 0.000 2.308 213 D HA 0.166 4.805 4.640 -0.001 0.000 0.251 213 D C -0.210 176.160 176.300 0.117 0.000 1.127 213 D CA -0.071 53.976 54.000 0.078 0.000 0.876 213 D CB 1.051 41.904 40.800 0.088 0.000 1.176 213 D HN -0.068 nan 8.370 nan 0.000 0.446 214 K N 1.593 122.065 120.400 0.119 0.000 2.298 214 K HA 0.236 4.555 4.320 -0.001 0.000 0.280 214 K C -0.374 176.372 176.600 0.244 0.000 1.032 214 K CA -0.407 55.960 56.287 0.133 0.000 0.958 214 K CB 1.628 34.168 32.500 0.066 0.000 0.978 214 K HN 0.464 nan 8.250 nan 0.000 0.472 215 W N 5.721 127.027 121.300 0.010 0.000 2.900 215 W HA 0.252 4.911 4.660 -0.001 0.000 0.336 215 W C -2.502 174.022 176.519 0.008 0.000 1.064 215 W CA -1.965 55.387 57.345 0.013 0.000 1.237 215 W CB 1.520 30.992 29.460 0.020 0.000 1.391 215 W HN 0.466 nan 8.180 nan 0.000 0.468 216 P HA 0.132 nan 4.420 nan 0.000 0.271 216 P C -0.608 176.566 177.300 -0.209 0.000 1.216 216 P CA 0.309 63.200 63.100 -0.349 0.000 0.771 216 P CB 1.219 32.665 31.700 -0.423 0.000 0.864 217 E N 0.594 120.769 120.200 -0.042 0.000 2.436 217 E HA 0.350 4.700 4.350 -0.001 0.000 0.262 217 E C 1.339 177.947 176.600 0.013 0.000 1.063 217 E CA 1.462 57.885 56.400 0.038 0.000 0.944 217 E CB -0.071 29.648 29.700 0.031 0.000 0.950 217 E HN 0.773 nan 8.360 nan 0.000 0.444 218 G N 0.830 109.671 108.800 0.069 0.000 2.545 218 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.195 218 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.195 218 G C -0.031 174.930 174.900 0.102 0.000 1.009 218 G CA 0.055 45.187 45.100 0.053 0.000 0.703 218 G HN 0.939 nan 8.290 nan 0.000 0.479 219 S N 0.529 116.352 115.700 0.205 0.000 2.579 219 S HA 0.808 5.277 4.470 -0.001 0.000 0.272 219 S C -3.255 171.553 174.600 0.345 0.000 1.141 219 S CA -0.912 57.444 58.200 0.260 0.000 0.843 219 S CB 2.867 66.247 63.200 0.300 0.000 1.122 219 S HN 0.349 nan 8.310 nan 0.000 0.468 220 P HA 0.196 nan 4.420 nan 0.000 0.271 220 P C -0.940 176.204 177.300 -0.261 0.000 1.216 220 P CA -0.313 62.793 63.100 0.011 0.000 0.776 220 P CB 0.416 32.099 31.700 -0.028 0.000 0.881 221 K N 4.617 124.734 120.400 -0.471 0.000 2.383 221 K HA 0.134 4.453 4.320 -0.001 0.000 0.286 221 K C -1.755 174.456 176.600 -0.647 0.000 1.051 221 K CA -1.576 54.096 56.287 -1.026 0.000 0.974 221 K CB 0.098 32.260 32.500 -0.563 0.000 0.968 221 K HN 0.315 nan 8.250 nan 0.000 0.475 222 P HA 0.032 nan 4.420 nan 0.000 0.230 222 P C -0.366 176.897 177.300 -0.062 0.000 1.791 222 P CA -0.211 62.717 63.100 -0.287 0.000 1.020 222 P CB 0.160 31.725 31.700 -0.226 0.000 1.977 223 V N 1.741 121.608 119.914 -0.078 0.000 3.264 223 V HA 0.074 4.193 4.120 -0.001 0.000 0.304 223 V C 1.262 177.400 176.094 0.073 0.000 1.086 223 V CA 0.112 62.400 62.300 -0.021 0.000 1.090 223 V CB 0.432 32.225 31.823 -0.048 0.000 1.112 223 V HN 0.292 nan 8.190 nan 0.000 0.472 224 T N 4.456 119.009 114.554 -0.001 0.000 2.908 224 T HA 0.296 4.645 4.350 -0.001 0.000 0.301 224 T C -0.144 174.558 174.700 0.004 0.000 1.019 224 T CA 0.280 62.358 62.100 -0.036 0.000 1.152 224 T CB -0.230 68.604 68.868 -0.055 0.000 0.966 224 T HN 0.801 nan 8.240 nan 0.000 0.540 225 Q N 2.166 121.979 119.800 0.021 0.000 2.633 225 Q HA 0.423 4.762 4.340 -0.001 0.000 0.289 225 Q C -1.726 174.255 176.000 -0.032 0.000 0.940 225 Q CA -1.256 54.546 55.803 -0.002 0.000 0.785 225 Q CB 1.222 29.969 28.738 0.015 0.000 1.467 225 Q HN 0.296 nan 8.270 nan 0.000 0.401 226 N N 0.996 119.661 118.700 -0.059 0.000 2.421 226 N HA 0.538 5.278 4.740 -0.001 0.000 0.285 226 N C -0.990 174.475 175.510 -0.076 0.000 1.027 226 N CA -0.284 52.718 53.050 -0.080 0.000 0.918 226 N CB 1.141 39.567 38.487 -0.103 0.000 1.152 226 N HN 0.477 nan 8.380 nan 0.000 0.485 227 I N 0.828 121.348 120.570 -0.083 0.000 2.509 227 I HA 0.427 4.596 4.170 -0.001 0.000 0.293 227 I C 0.121 176.185 176.117 -0.088 0.000 1.020 227 I CA -0.496 60.756 61.300 -0.079 0.000 1.088 227 I CB 1.389 39.339 38.000 -0.084 0.000 1.267 227 I HN 0.242 nan 8.210 nan 0.000 0.430 228 S N 3.077 118.732 115.700 -0.075 0.000 2.569 228 S HA 0.922 5.391 4.470 -0.001 0.000 0.280 228 S C -0.718 173.852 174.600 -0.050 0.000 1.111 228 S CA -0.614 57.536 58.200 -0.082 0.000 0.887 228 S CB 2.693 65.839 63.200 -0.089 0.000 1.095 228 S HN 0.795 nan 8.310 nan 0.000 0.476 229 A N 1.770 124.558 122.820 -0.055 0.000 2.475 229 A HA 0.874 5.193 4.320 -0.001 0.000 0.301 229 A C -1.042 176.544 177.584 0.003 0.000 1.059 229 A CA -0.744 51.287 52.037 -0.011 0.000 0.710 229 A CB 1.389 20.383 19.000 -0.010 0.000 1.288 229 A HN 0.841 nan 8.150 nan 0.000 0.408 230 E N 0.357 120.594 120.200 0.062 0.000 2.413 230 E HA 0.791 5.140 4.350 -0.001 0.000 0.277 230 E C -0.831 175.847 176.600 0.129 0.000 0.958 230 E CA -0.882 55.555 56.400 0.062 0.000 0.779 230 E CB 2.071 31.810 29.700 0.066 0.000 1.278 230 E HN 1.291 nan 8.360 nan 0.000 0.456 231 A N 1.154 124.035 122.820 0.102 0.000 2.566 231 A HA 0.754 5.073 4.320 -0.001 0.000 0.292 231 A C -2.118 175.526 177.584 0.100 0.000 1.112 231 A CA -0.901 51.292 52.037 0.260 0.000 0.707 231 A CB 1.019 20.283 19.000 0.439 0.000 1.302 231 A HN 0.591 nan 8.150 nan 0.000 0.409 232 W N -0.066 121.432 121.300 0.330 0.000 2.819 232 W HA 0.575 5.235 4.660 -0.001 0.000 0.337 232 W C 0.718 177.139 176.519 -0.163 0.000 1.077 232 W CA -0.072 57.384 57.345 0.185 0.000 1.226 232 W CB 1.706 31.212 29.460 0.075 0.000 1.419 232 W HN 1.105 nan 8.180 nan 0.000 0.502 233 G N 1.907 110.697 108.800 -0.017 0.000 2.690 233 G HA2 0.502 4.462 3.960 -0.001 0.000 0.239 233 G HA3 0.502 4.462 3.960 -0.001 0.000 0.239 233 G C -0.470 174.186 174.900 -0.407 0.000 1.233 233 G CA -0.530 44.256 45.100 -0.522 0.000 0.847 233 G HN 0.555 nan 8.290 nan 0.000 0.588 234 R N -0.286 119.917 120.500 -0.496 0.000 2.604 234 R HA 0.676 5.016 4.340 -0.001 0.000 0.270 234 R C -0.367 175.875 176.300 -0.097 0.000 1.052 234 R CA -0.760 55.214 56.100 -0.209 0.000 0.902 234 R CB 1.095 31.307 30.300 -0.146 0.000 1.233 234 R HN 0.707 nan 8.270 nan 0.000 0.455 235 A N 0.000 122.775 122.820 -0.074 0.000 2.254 235 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 235 A CA 0.000 51.983 52.037 -0.090 0.000 0.836 235 A CB 0.000 18.961 19.000 -0.066 0.000 0.831 235 A HN 0.000 nan 8.150 nan 0.000 0.486