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 1hb5_1_F DATA FIRST_RESID 14 DATA SEQUENCE ALRNQQAMAA NLQARQIVLQ QSYPVIQQVE TQTFDPANRS VFDVTPANVG DATA SEQUENCE IVKGFLVKVT AAITNNHATE AVALTDFGPA NLVQRVIYYD PDNQRHTETS DATA SEQUENCE GWHLHFVNTA KQGAPFLSSM VTDSPIKYGD VMNVIDAPAT IAAGATGELT DATA SEQUENCE MYYWVPLAYS ETDLTGAVLA NVPQSKQRLK LEFANNNTAF AAVGANPLEA DATA SEQUENCE IYQGAGAADC EFEEISYTVY QSYLDQLPVG QNGYILPLID LSTLYNLENS DATA SEQUENCE AQAGLTPNVD FVVQYANLYR YLSTIAVFDN GGSFNAGTDI NYLSQRTANF DATA SEQUENCE SDTRKLDPKT WAAQTRRRIA TDFPKGVYYC DNRDKPIYTL QYGNVGFVVN DATA SEQUENCE PKTVNQNARL LMGYEYFTSR T 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.583 177.584 -0.001 0.000 1.274 14 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 14 A CB 0.000 19.000 19.000 0.000 0.000 0.831 15 L N 1.154 122.376 121.223 -0.001 0.000 2.156 15 L HA 0.161 4.501 4.340 -0.000 0.000 0.208 15 L C 2.624 179.493 176.870 -0.002 0.000 1.095 15 L CA 2.893 57.733 54.840 -0.001 0.000 0.770 15 L CB -0.719 41.339 42.059 -0.001 0.000 0.914 15 L HN 0.522 nan 8.230 nan 0.000 0.439 16 R N -0.078 120.422 120.500 -0.001 0.000 2.115 16 R HA -0.107 4.233 4.340 -0.000 0.000 0.230 16 R C 1.852 178.150 176.300 -0.004 0.000 1.111 16 R CA 1.735 57.834 56.100 -0.002 0.000 0.976 16 R CB -1.671 28.628 30.300 -0.000 0.000 0.870 16 R HN 0.654 nan 8.270 nan 0.000 0.445 17 N N -0.065 118.633 118.700 -0.004 0.000 2.148 17 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 17 N C 1.965 177.469 175.510 -0.010 0.000 1.031 17 N CA 1.459 54.504 53.050 -0.008 0.000 0.848 17 N CB -0.317 38.166 38.487 -0.007 0.000 1.005 17 N HN 0.408 nan 8.380 nan 0.000 0.427 18 Q N 1.605 121.400 119.800 -0.008 0.000 2.135 18 Q HA -0.104 4.236 4.340 -0.000 0.000 0.204 18 Q C 1.756 177.750 176.000 -0.009 0.000 0.981 18 Q CA 1.583 57.381 55.803 -0.009 0.000 0.856 18 Q CB -0.129 28.605 28.738 -0.006 0.000 0.902 18 Q HN 0.452 nan 8.270 nan 0.000 0.425 19 Q N -1.461 118.335 119.800 -0.007 0.000 2.187 19 Q HA 0.058 4.398 4.340 -0.000 0.000 0.199 19 Q C 1.930 177.926 176.000 -0.007 0.000 0.957 19 Q CA 0.902 56.702 55.803 -0.005 0.000 0.857 19 Q CB -0.046 28.690 28.738 -0.003 0.000 0.929 19 Q HN 0.448 nan 8.270 nan 0.000 0.453 20 A N 0.865 123.679 122.820 -0.009 0.000 1.930 20 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 20 A C 2.043 179.617 177.584 -0.017 0.000 1.175 20 A CA 1.090 53.121 52.037 -0.011 0.000 0.627 20 A CB -0.341 18.651 19.000 -0.012 0.000 0.815 20 A HN 0.248 nan 8.150 nan 0.000 0.443 21 M N -0.689 118.899 119.600 -0.020 0.000 2.200 21 M HA -0.075 4.405 4.480 -0.000 0.000 0.265 21 M C 2.541 178.828 176.300 -0.022 0.000 1.066 21 M CA 1.267 56.551 55.300 -0.028 0.000 1.127 21 M CB -0.457 32.125 32.600 -0.030 0.000 1.379 21 M HN 0.478 nan 8.290 nan 0.000 0.420 22 A N 0.620 123.431 122.820 -0.015 0.000 1.898 22 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 22 A C 2.384 179.962 177.584 -0.009 0.000 1.181 22 A CA 1.855 53.885 52.037 -0.011 0.000 0.620 22 A CB -0.824 18.172 19.000 -0.008 0.000 0.819 22 A HN 0.476 nan 8.150 nan 0.000 0.442 23 A N 0.217 123.032 122.820 -0.008 0.000 1.930 23 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 23 A C 1.951 179.531 177.584 -0.006 0.000 1.175 23 A CA 2.067 54.102 52.037 -0.004 0.000 0.627 23 A CB -0.762 18.238 19.000 -0.002 0.000 0.815 23 A HN 0.647 nan 8.150 nan 0.000 0.443 24 N N 0.126 118.818 118.700 -0.014 0.000 2.058 24 N HA -0.125 4.615 4.740 -0.000 0.000 0.191 24 N C 1.586 177.084 175.510 -0.020 0.000 1.037 24 N CA 1.909 54.947 53.050 -0.020 0.000 0.848 24 N CB -0.408 38.059 38.487 -0.034 0.000 1.021 24 N HN 0.447 nan 8.380 nan 0.000 0.422 25 L N 0.258 121.468 121.223 -0.022 0.000 2.012 25 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 25 L C 2.702 179.566 176.870 -0.011 0.000 1.073 25 L CA 1.607 56.435 54.840 -0.019 0.000 0.748 25 L CB -0.775 41.273 42.059 -0.018 0.000 0.891 25 L HN 0.440 nan 8.230 nan 0.000 0.431 26 Q N 0.121 119.917 119.800 -0.007 0.000 2.084 26 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 26 Q C 2.307 178.308 176.000 0.002 0.000 0.978 26 Q CA 1.882 57.684 55.803 -0.001 0.000 0.844 26 Q CB -0.089 28.650 28.738 0.001 0.000 0.898 26 Q HN 0.524 nan 8.270 nan 0.000 0.426 27 A N 1.282 124.103 122.820 0.002 0.000 1.902 27 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 27 A C 2.133 179.718 177.584 0.002 0.000 1.181 27 A CA 1.524 53.566 52.037 0.007 0.000 0.623 27 A CB -0.705 18.301 19.000 0.010 0.000 0.818 27 A HN 0.438 nan 8.150 nan 0.000 0.443 28 R N -0.303 120.193 120.500 -0.006 0.000 2.080 28 R HA -0.206 4.134 4.340 -0.000 0.000 0.236 28 R C 2.342 178.638 176.300 -0.007 0.000 1.137 28 R CA 1.998 58.093 56.100 -0.009 0.000 0.943 28 R CB -0.401 29.890 30.300 -0.016 0.000 0.846 28 R HN 0.706 nan 8.270 nan 0.000 0.431 29 Q N 0.071 119.867 119.800 -0.006 0.000 2.135 29 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 29 Q C 2.232 178.232 176.000 -0.001 0.000 0.981 29 Q CA 1.805 57.605 55.803 -0.004 0.000 0.856 29 Q CB -0.121 28.615 28.738 -0.003 0.000 0.902 29 Q HN 0.465 nan 8.270 nan 0.000 0.425 30 I N -0.216 120.356 120.570 0.004 0.000 2.252 30 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 30 I C 2.209 178.331 176.117 0.009 0.000 1.102 30 I CA 0.671 61.977 61.300 0.010 0.000 1.385 30 I CB -0.196 37.813 38.000 0.016 0.000 1.064 30 I HN 0.042 nan 8.210 nan 0.000 0.414 31 V N 1.260 121.176 119.914 0.003 0.000 2.287 31 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 31 V C 2.402 178.491 176.094 -0.008 0.000 1.053 31 V CA 1.806 64.104 62.300 -0.004 0.000 1.027 31 V CB -0.432 31.383 31.823 -0.013 0.000 0.646 31 V HN 0.363 nan 8.190 nan 0.000 0.447 32 L N -0.569 120.647 121.223 -0.012 0.000 2.083 32 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 32 L C 2.745 179.605 176.870 -0.016 0.000 1.083 32 L CA 1.267 56.094 54.840 -0.022 0.000 0.752 32 L CB -0.610 41.435 42.059 -0.024 0.000 0.899 32 L HN 0.348 nan 8.230 nan 0.000 0.433 33 Q N -0.404 119.394 119.800 -0.003 0.000 2.083 33 Q HA -0.134 4.205 4.340 -0.000 0.000 0.198 33 Q C 2.235 178.249 176.000 0.024 0.000 0.969 33 Q CA 1.165 56.972 55.803 0.007 0.000 0.838 33 Q CB -0.198 28.546 28.738 0.009 0.000 0.900 33 Q HN 0.519 nan 8.270 nan 0.000 0.436 34 Q N 0.581 120.397 119.800 0.026 0.000 2.163 34 Q HA 0.044 4.384 4.340 -0.000 0.000 0.198 34 Q C 1.152 177.186 176.000 0.056 0.000 0.954 34 Q CA 0.444 56.270 55.803 0.040 0.000 0.851 34 Q CB 0.002 28.762 28.738 0.036 0.000 0.928 34 Q HN 0.336 nan 8.270 nan 0.000 0.459 35 S N -0.496 115.229 115.700 0.041 0.000 2.645 35 S HA 0.319 4.789 4.470 -0.000 0.000 0.266 35 S C -0.631 174.027 174.600 0.097 0.000 1.258 35 S CA -0.663 57.571 58.200 0.056 0.000 0.990 35 S CB 0.847 64.056 63.200 0.015 0.000 0.967 35 S HN 0.200 nan 8.310 nan 0.000 0.556 36 Y N 1.989 122.273 120.300 -0.028 0.000 2.350 36 Y HA 0.508 5.058 4.550 -0.000 0.000 0.338 36 Y C -2.536 173.314 175.900 -0.084 0.000 0.961 36 Y CA -2.285 55.788 58.100 -0.045 0.000 1.100 36 Y CB 1.924 40.362 38.460 -0.036 0.000 1.179 36 Y HN 0.562 nan 8.280 nan 0.000 0.454 37 P HA 0.175 nan 4.420 nan 0.000 0.271 37 P C -1.242 175.844 177.300 -0.356 0.000 1.216 37 P CA 0.155 63.014 63.100 -0.402 0.000 0.776 37 P CB 1.924 33.381 31.700 -0.404 0.000 0.881 38 V N 4.605 124.268 119.914 -0.418 0.000 2.841 38 V HA 0.487 4.607 4.120 -0.000 0.000 0.310 38 V C 0.020 175.881 176.094 -0.388 0.000 1.090 38 V CA -0.762 61.287 62.300 -0.418 0.000 0.930 38 V CB 2.461 33.864 31.823 -0.700 0.000 1.014 38 V HN 0.533 nan 8.190 nan 0.000 0.425 39 I N 4.191 124.681 120.570 -0.134 0.000 2.478 39 I HA 0.654 4.824 4.170 -0.000 0.000 0.287 39 I C -0.828 175.393 176.117 0.172 0.000 1.042 39 I CA -0.075 61.245 61.300 0.034 0.000 1.067 39 I CB 1.576 39.598 38.000 0.037 0.000 1.233 39 I HN 0.946 nan 8.210 nan 0.000 0.431 40 Q N 5.890 125.885 119.800 0.325 0.000 2.379 40 Q HA 0.373 4.713 4.340 -0.000 0.000 0.278 40 Q C -1.497 174.736 176.000 0.389 0.000 1.068 40 Q CA -0.937 55.092 55.803 0.377 0.000 0.816 40 Q CB 1.794 30.712 28.738 0.300 0.000 1.387 40 Q HN 0.682 nan 8.270 nan 0.000 0.413 41 Q N 1.204 121.157 119.800 0.255 0.000 2.330 41 Q HA 0.100 4.440 4.340 -0.000 0.000 0.279 41 Q C -0.528 175.479 176.000 0.011 0.000 1.024 41 Q CA 0.164 55.888 55.803 -0.133 0.000 0.900 41 Q CB 1.089 29.679 28.738 -0.247 0.000 1.221 41 Q HN 0.700 nan 8.270 nan 0.000 0.396 42 V N 3.025 122.939 119.914 0.001 0.000 2.908 42 V HA 0.178 4.298 4.120 -0.000 0.000 0.240 42 V C 0.234 176.348 176.094 0.033 0.000 1.117 42 V CA 1.021 63.361 62.300 0.067 0.000 1.133 42 V CB 0.391 32.292 31.823 0.131 0.000 0.857 42 V HN 0.927 nan 8.190 nan 0.000 0.478 43 E N -1.204 119.002 120.200 0.010 0.000 2.388 43 E HA 0.393 4.743 4.350 -0.000 0.000 0.282 43 E C -1.424 175.154 176.600 -0.037 0.000 1.026 43 E CA -0.288 56.123 56.400 0.019 0.000 0.820 43 E CB 2.226 31.991 29.700 0.109 0.000 1.226 43 E HN 0.064 nan 8.360 nan 0.000 0.432 44 T N 2.021 116.484 114.554 -0.151 0.000 2.912 44 T HA 0.523 4.873 4.350 -0.000 0.000 0.299 44 T C -1.698 172.719 174.700 -0.470 0.000 1.052 44 T CA -0.333 61.570 62.100 -0.328 0.000 0.996 44 T CB 1.696 70.438 68.868 -0.210 0.000 1.070 44 T HN 0.499 nan 8.240 nan 0.000 0.465 45 Q N 1.846 121.151 119.800 -0.826 0.000 2.353 45 Q HA 0.612 4.952 4.340 -0.000 0.000 0.275 45 Q C -1.679 174.043 176.000 -0.464 0.000 1.029 45 Q CA -0.595 54.840 55.803 -0.615 0.000 0.848 45 Q CB 2.296 30.602 28.738 -0.721 0.000 1.390 45 Q HN 0.654 nan 8.270 nan 0.000 0.401 46 T N 3.845 118.281 114.554 -0.196 0.000 2.824 46 T HA 0.794 5.144 4.350 -0.000 0.000 0.282 46 T C -1.285 173.416 174.700 0.001 0.000 0.993 46 T CA -0.354 61.640 62.100 -0.177 0.000 0.967 46 T CB 0.379 69.151 68.868 -0.159 0.000 0.960 46 T HN 0.467 nan 8.240 nan 0.000 0.441 47 F N -0.207 119.637 119.950 -0.176 0.000 2.779 47 F HA 0.729 5.256 4.527 -0.000 0.000 0.316 47 F C -1.669 174.099 175.800 -0.053 0.000 1.164 47 F CA -1.380 56.582 58.000 -0.064 0.000 0.924 47 F CB 1.033 40.059 39.000 0.042 0.000 1.348 47 F HN 0.308 nan 8.300 nan 0.000 0.467 48 D N 2.256 122.744 120.400 0.148 0.000 2.381 48 D HA 0.378 5.018 4.640 -0.000 0.000 0.235 48 D C -1.908 174.553 176.300 0.269 0.000 1.068 48 D CA -2.584 51.459 54.000 0.071 0.000 0.832 48 D CB 2.271 43.128 40.800 0.096 0.000 1.101 48 D HN 0.328 nan 8.370 nan 0.000 0.515 49 P HA -0.079 nan 4.420 nan 0.000 0.228 49 P C 0.888 178.311 177.300 0.206 0.000 1.151 49 P CA 0.420 63.688 63.100 0.280 0.000 0.770 49 P CB 0.267 31.990 31.700 0.039 0.000 0.786 50 A N -0.066 122.864 122.820 0.183 0.000 2.066 50 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 50 A C 2.069 179.727 177.584 0.123 0.000 1.157 50 A CA 1.158 53.287 52.037 0.153 0.000 0.670 50 A CB -0.742 18.344 19.000 0.144 0.000 0.804 50 A HN 0.146 nan 8.150 nan 0.000 0.453 51 N N -1.037 117.747 118.700 0.140 0.000 2.349 51 N HA 0.080 4.820 4.740 -0.000 0.000 0.180 51 N C 0.761 176.312 175.510 0.067 0.000 1.024 51 N CA 0.657 53.769 53.050 0.103 0.000 0.869 51 N CB 0.112 38.670 38.487 0.118 0.000 1.022 51 N HN 0.521 nan 8.380 nan 0.000 0.433 52 R N -0.150 120.411 120.500 0.102 0.000 2.561 52 R HA 0.239 4.579 4.340 -0.000 0.000 0.266 52 R C -0.716 175.586 176.300 0.003 0.000 1.091 52 R CA -0.055 56.013 56.100 -0.054 0.000 0.927 52 R CB 0.908 31.069 30.300 -0.231 0.000 1.240 52 R HN 0.095 nan 8.270 nan 0.000 0.449 53 S N 1.073 116.750 115.700 -0.039 0.000 2.733 53 S HA 0.212 4.682 4.470 -0.000 0.000 0.247 53 S C -0.280 174.419 174.600 0.165 0.000 1.043 53 S CA -0.249 58.058 58.200 0.179 0.000 1.066 53 S CB 0.828 64.158 63.200 0.217 0.000 1.045 53 S HN 0.165 nan 8.310 nan 0.000 0.586 54 V N 2.663 122.462 119.914 -0.193 0.000 2.448 54 V HA 0.648 4.768 4.120 -0.000 0.000 0.295 54 V C -1.346 174.453 176.094 -0.491 0.000 1.025 54 V CA -0.555 61.642 62.300 -0.172 0.000 0.859 54 V CB 1.007 32.733 31.823 -0.163 0.000 0.988 54 V HN 0.407 nan 8.190 nan 0.000 0.431 55 F N 1.604 121.491 119.950 -0.105 0.000 2.556 55 F HA 0.497 5.024 4.527 -0.000 0.000 0.314 55 F C -0.153 175.567 175.800 -0.134 0.000 1.106 55 F CA -0.935 57.002 58.000 -0.105 0.000 0.911 55 F CB 1.913 40.876 39.000 -0.061 0.000 1.190 55 F HN 0.435 nan 8.300 nan 0.000 0.448 56 D N 2.326 122.743 120.400 0.027 0.000 2.454 56 D HA 0.449 5.089 4.640 -0.000 0.000 0.225 56 D C -0.808 175.491 176.300 -0.002 0.000 1.081 56 D CA -0.113 53.869 54.000 -0.031 0.000 0.864 56 D CB 1.415 42.174 40.800 -0.069 0.000 1.040 56 D HN 0.102 nan 8.370 nan 0.000 0.517 57 V N 2.375 122.264 119.914 -0.043 0.000 2.546 57 V HA 0.299 4.419 4.120 -0.000 0.000 0.284 57 V C 0.608 176.661 176.094 -0.068 0.000 1.050 57 V CA -0.338 61.942 62.300 -0.032 0.000 0.981 57 V CB 1.642 33.409 31.823 -0.093 0.000 0.990 57 V HN 0.504 nan 8.190 nan 0.000 0.474 58 T N 6.768 121.306 114.554 -0.027 0.000 2.853 58 T HA 0.359 4.709 4.350 -0.000 0.000 0.317 58 T C -2.363 172.340 174.700 0.004 0.000 1.059 58 T CA -0.900 61.184 62.100 -0.027 0.000 0.954 58 T CB 1.008 69.868 68.868 -0.013 0.000 0.994 58 T HN 0.481 nan 8.240 nan 0.000 0.479 59 P HA 0.307 nan 4.420 nan 0.000 0.270 59 P C -0.544 176.812 177.300 0.094 0.000 1.223 59 P CA -0.442 62.735 63.100 0.129 0.000 0.785 59 P CB 0.458 32.329 31.700 0.284 0.000 0.923 60 A N 2.217 125.088 122.820 0.085 0.000 2.388 60 A HA 0.216 4.536 4.320 -0.000 0.000 0.257 60 A C 0.150 177.714 177.584 -0.034 0.000 1.095 60 A CA -0.273 51.768 52.037 0.006 0.000 0.791 60 A CB -0.303 18.678 19.000 -0.032 0.000 1.029 60 A HN 0.461 nan 8.150 nan 0.000 0.489 61 N N 1.149 119.827 118.700 -0.038 0.000 2.602 61 N HA 0.354 5.094 4.740 -0.000 0.000 0.238 61 N C -1.198 174.254 175.510 -0.096 0.000 1.084 61 N CA 0.159 53.184 53.050 -0.041 0.000 0.952 61 N CB 1.075 39.557 38.487 -0.008 0.000 1.244 61 N HN 0.432 nan 8.380 nan 0.000 0.512 62 V N 0.965 120.762 119.914 -0.196 0.000 2.668 62 V HA 0.690 4.810 4.120 -0.000 0.000 0.304 62 V C 0.730 176.690 176.094 -0.224 0.000 1.071 62 V CA 0.192 62.339 62.300 -0.256 0.000 0.894 62 V CB 0.969 32.509 31.823 -0.472 0.000 1.008 62 V HN 0.797 nan 8.190 nan 0.000 0.425 63 G N 6.319 115.069 108.800 -0.083 0.000 2.582 63 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.300 63 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.300 63 G C -0.015 174.873 174.900 -0.020 0.000 1.300 63 G CA 0.585 45.665 45.100 -0.035 0.000 0.959 63 G HN 1.239 nan 8.290 nan 0.000 0.548 64 I N 0.637 121.218 120.570 0.018 0.000 2.325 64 I HA 0.350 4.520 4.170 -0.000 0.000 0.291 64 I C 0.443 176.594 176.117 0.056 0.000 1.019 64 I CA -0.622 60.689 61.300 0.018 0.000 1.302 64 I CB 1.446 39.447 38.000 0.002 0.000 1.401 64 I HN 0.288 nan 8.210 nan 0.000 0.485 65 V N 7.758 127.678 119.914 0.010 0.000 2.432 65 V HA 0.185 4.305 4.120 -0.000 0.000 0.275 65 V C 0.901 176.932 176.094 -0.105 0.000 1.043 65 V CA -0.349 61.922 62.300 -0.048 0.000 0.925 65 V CB 1.197 32.955 31.823 -0.109 0.000 0.985 65 V HN 0.751 nan 8.190 nan 0.000 0.466 66 K N 2.877 123.214 120.400 -0.104 0.000 2.276 66 K HA 0.454 4.774 4.320 -0.000 0.000 0.198 66 K C 0.810 177.309 176.600 -0.168 0.000 1.052 66 K CA 0.723 56.986 56.287 -0.040 0.000 0.984 66 K CB 0.737 33.299 32.500 0.104 0.000 0.836 66 K HN 0.914 nan 8.250 nan 0.000 0.490 67 G N 0.141 108.615 108.800 -0.543 0.000 2.315 67 G HA2 0.353 4.313 3.960 -0.000 0.000 0.294 67 G HA3 0.353 4.313 3.960 -0.000 0.000 0.294 67 G C -1.973 172.046 174.900 -1.469 0.000 1.300 67 G CA -1.019 43.404 45.100 -1.128 0.000 0.843 67 G HN -0.006 nan 8.290 nan 0.000 0.527 68 F N -0.506 118.856 119.950 -0.979 0.000 2.547 68 F HA 0.671 5.198 4.527 -0.000 0.000 0.316 68 F C -0.221 175.457 175.800 -0.203 0.000 1.121 68 F CA -0.845 56.922 58.000 -0.388 0.000 0.911 68 F CB 2.361 41.233 39.000 -0.214 0.000 1.179 68 F HN 0.420 nan 8.300 nan 0.000 0.443 69 L N 4.390 125.876 121.223 0.438 0.000 2.272 69 L HA 0.720 5.060 4.340 -0.000 0.000 0.289 69 L C -1.050 176.158 176.870 0.564 0.000 1.032 69 L CA -0.516 54.715 54.840 0.652 0.000 0.810 69 L CB 1.151 43.634 42.059 0.707 0.000 1.205 69 L HN 0.407 nan 8.230 nan 0.000 0.422 70 V N 5.620 125.828 119.914 0.491 0.000 2.357 70 V HA 0.396 4.516 4.120 -0.000 0.000 0.284 70 V C 0.048 176.306 176.094 0.273 0.000 1.018 70 V CA -0.820 61.702 62.300 0.370 0.000 0.841 70 V CB 1.179 33.158 31.823 0.259 0.000 0.991 70 V HN 0.724 nan 8.190 nan 0.000 0.437 71 K N 4.256 124.728 120.400 0.120 0.000 2.201 71 K HA 0.685 5.005 4.320 -0.000 0.000 0.278 71 K C -1.349 175.214 176.600 -0.062 0.000 1.027 71 K CA -0.353 55.713 56.287 -0.369 0.000 0.909 71 K CB 1.522 33.879 32.500 -0.239 0.000 1.062 71 K HN 0.496 nan 8.250 nan 0.000 0.465 72 V N 3.660 123.519 119.914 -0.092 0.000 2.577 72 V HA 0.335 4.455 4.120 -0.000 0.000 0.303 72 V C -0.322 175.782 176.094 0.017 0.000 1.042 72 V CA -0.814 61.544 62.300 0.096 0.000 0.872 72 V CB 1.669 33.678 31.823 0.311 0.000 0.998 72 V HN 1.025 nan 8.190 nan 0.000 0.423 73 T N 1.415 115.965 114.554 -0.005 0.000 2.924 73 T HA 0.975 5.325 4.350 -0.000 0.000 0.291 73 T C -0.477 174.218 174.700 -0.008 0.000 1.045 73 T CA -0.450 61.651 62.100 0.001 0.000 1.015 73 T CB 2.360 71.219 68.868 -0.014 0.000 1.103 73 T HN 1.428 nan 8.240 nan 0.000 0.496 74 A N 0.428 123.281 122.820 0.055 0.000 2.612 74 A HA 0.905 5.225 4.320 -0.000 0.000 0.293 74 A C -1.087 176.575 177.584 0.130 0.000 1.075 74 A CA -0.740 51.360 52.037 0.104 0.000 0.680 74 A CB 1.139 20.308 19.000 0.282 0.000 1.279 74 A HN 1.731 nan 8.150 nan 0.000 0.411 75 A N 1.027 123.932 122.820 0.142 0.000 2.330 75 A HA 0.796 5.116 4.320 -0.000 0.000 0.313 75 A C -0.907 176.749 177.584 0.121 0.000 1.124 75 A CA -0.293 51.801 52.037 0.095 0.000 0.774 75 A CB 0.519 19.545 19.000 0.044 0.000 1.198 75 A HN 0.791 nan 8.150 nan 0.000 0.465 76 I N 1.596 122.185 120.570 0.033 0.000 2.545 76 I HA 0.427 4.597 4.170 -0.000 0.000 0.292 76 I C -0.341 175.694 176.117 -0.136 0.000 1.040 76 I CA -0.309 60.951 61.300 -0.066 0.000 1.068 76 I CB 2.732 40.664 38.000 -0.113 0.000 1.251 76 I HN 0.574 nan 8.210 nan 0.000 0.424 77 T N 3.999 118.452 114.554 -0.169 0.000 2.807 77 T HA 0.270 4.620 4.350 -0.000 0.000 0.279 77 T C -0.390 174.156 174.700 -0.258 0.000 0.993 77 T CA -0.596 61.400 62.100 -0.172 0.000 0.970 77 T CB 1.144 69.951 68.868 -0.102 0.000 0.950 77 T HN 0.420 nan 8.240 nan 0.000 0.441 78 N N 2.802 121.362 118.700 -0.235 0.000 2.485 78 N HA 0.186 4.926 4.740 -0.000 0.000 0.243 78 N C -0.031 175.398 175.510 -0.134 0.000 0.987 78 N CA -0.518 52.390 53.050 -0.236 0.000 0.940 78 N CB 0.402 38.755 38.487 -0.224 0.000 1.122 78 N HN 0.367 nan 8.380 nan 0.000 0.509 79 N N 1.545 120.174 118.700 -0.118 0.000 2.276 79 N HA -0.037 4.703 4.740 -0.000 0.000 0.212 79 N C -0.339 175.141 175.510 -0.050 0.000 1.127 79 N CA -0.118 52.886 53.050 -0.076 0.000 0.834 79 N CB -0.197 38.243 38.487 -0.079 0.000 1.014 79 N HN 0.653 nan 8.380 nan 0.000 0.491 80 H N 0.292 119.297 119.070 -0.109 0.000 2.790 80 H HA 0.208 4.764 4.556 -0.000 0.000 0.358 80 H C 1.319 176.610 175.328 -0.063 0.000 1.103 80 H CA 0.359 56.357 56.048 -0.082 0.000 1.426 80 H CB 1.111 30.823 29.762 -0.084 0.000 1.424 80 H HN 0.134 nan 8.280 nan 0.000 0.599 81 A N 2.560 125.171 122.820 -0.347 0.000 1.969 81 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 81 A C 1.858 179.459 177.584 0.027 0.000 1.169 81 A CA 2.173 54.123 52.037 -0.145 0.000 0.635 81 A CB -0.458 18.420 19.000 -0.203 0.000 0.810 81 A HN 0.888 nan 8.150 nan 0.000 0.445 82 T N -5.174 109.528 114.554 0.246 0.000 3.100 82 T HA 0.177 4.527 4.350 -0.000 0.000 0.255 82 T C 0.161 174.941 174.700 0.133 0.000 0.893 82 T CA -0.261 61.942 62.100 0.172 0.000 0.882 82 T CB 0.115 69.054 68.868 0.119 0.000 1.266 82 T HN 0.201 nan 8.240 nan 0.000 0.528 83 E N 1.762 122.045 120.200 0.138 0.000 2.242 83 E HA 0.745 5.095 4.350 -0.000 0.000 0.275 83 E C -0.181 176.327 176.600 -0.153 0.000 1.002 83 E CA -0.426 55.878 56.400 -0.160 0.000 0.841 83 E CB 1.927 31.347 29.700 -0.466 0.000 1.109 83 E HN 0.537 nan 8.360 nan 0.000 0.394 84 A N 1.699 124.453 122.820 -0.111 0.000 2.239 84 A HA 0.685 5.005 4.320 -0.000 0.000 0.303 84 A C -0.099 177.431 177.584 -0.090 0.000 1.114 84 A CA -0.539 51.445 52.037 -0.089 0.000 0.871 84 A CB 0.734 19.705 19.000 -0.049 0.000 1.201 84 A HN 0.404 nan 8.150 nan 0.000 0.506 85 V N -4.071 115.808 119.914 -0.059 0.000 3.078 85 V HA 0.938 5.058 4.120 -0.000 0.000 0.311 85 V C -0.230 175.949 176.094 0.142 0.000 1.138 85 V CA -0.329 61.986 62.300 0.025 0.000 1.007 85 V CB 1.103 32.941 31.823 0.025 0.000 1.045 85 V HN 1.867 nan 8.190 nan 0.000 0.432 86 A N 2.693 125.650 122.820 0.228 0.000 2.413 86 A HA 0.858 5.178 4.320 -0.000 0.000 0.307 86 A C -0.566 177.141 177.584 0.205 0.000 1.087 86 A CA -0.979 51.202 52.037 0.240 0.000 0.750 86 A CB 1.467 20.525 19.000 0.098 0.000 1.296 86 A HN 1.084 nan 8.150 nan 0.000 0.423 87 L N 1.818 123.061 121.223 0.033 0.000 2.514 87 L HA 0.157 4.497 4.340 -0.000 0.000 0.280 87 L C 1.494 178.267 176.870 -0.161 0.000 1.223 87 L CA 0.096 54.757 54.840 -0.299 0.000 0.864 87 L CB 0.520 42.433 42.059 -0.242 0.000 1.118 87 L HN 0.996 nan 8.230 nan 0.000 0.494 88 T N -2.013 112.416 114.554 -0.209 0.000 2.770 88 T HA 0.087 4.437 4.350 -0.000 0.000 0.281 88 T C 0.741 175.356 174.700 -0.141 0.000 0.981 88 T CA -0.785 61.209 62.100 -0.178 0.000 0.955 88 T CB 0.776 69.504 68.868 -0.233 0.000 1.060 88 T HN 0.505 nan 8.240 nan 0.000 0.531 89 D N -0.248 120.040 120.400 -0.187 0.000 2.178 89 D HA -0.010 4.630 4.640 -0.000 0.000 0.201 89 D C 1.522 177.969 176.300 0.244 0.000 0.980 89 D CA 1.039 55.022 54.000 -0.029 0.000 0.842 89 D CB -0.218 40.518 40.800 -0.107 0.000 0.948 89 D HN 0.468 nan 8.370 nan 0.000 0.472 90 F N 0.182 120.068 119.950 -0.107 0.000 2.473 90 F HA 0.242 4.769 4.527 -0.000 0.000 0.294 90 F C 2.199 177.951 175.800 -0.081 0.000 1.103 90 F CA 0.445 58.419 58.000 -0.044 0.000 1.442 90 F CB -0.940 38.011 39.000 -0.083 0.000 1.097 90 F HN -0.018 nan 8.300 nan 0.000 0.547 91 G N 2.640 111.466 108.800 0.043 0.000 2.685 91 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.329 91 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.329 91 G C -1.108 173.766 174.900 -0.044 0.000 1.271 91 G CA 0.573 45.615 45.100 -0.097 0.000 1.003 91 G HN 0.208 nan 8.290 nan 0.000 0.549 92 P HA 0.036 nan 4.420 nan 0.000 0.225 92 P C 1.673 178.982 177.300 0.015 0.000 1.148 92 P CA 2.378 65.483 63.100 0.009 0.000 0.779 92 P CB -0.389 31.308 31.700 -0.005 0.000 0.780 93 A N 0.149 122.935 122.820 -0.057 0.000 2.121 93 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 93 A C 1.877 179.593 177.584 0.219 0.000 1.154 93 A CA 1.111 53.113 52.037 -0.058 0.000 0.679 93 A CB -1.040 17.817 19.000 -0.238 0.000 0.795 93 A HN 0.128 nan 8.150 nan 0.000 0.458 94 N N -0.354 118.472 118.700 0.211 0.000 2.314 94 N HA 0.175 4.915 4.740 -0.000 0.000 0.200 94 N C 1.105 176.756 175.510 0.234 0.000 1.135 94 N CA 0.098 53.295 53.050 0.245 0.000 0.835 94 N CB 0.028 38.644 38.487 0.214 0.000 0.989 94 N HN 0.483 nan 8.380 nan 0.000 0.478 95 L N -0.306 121.087 121.223 0.284 0.000 2.141 95 L HA -0.012 4.328 4.340 -0.000 0.000 0.209 95 L C 0.333 177.380 176.870 0.295 0.000 1.094 95 L CA 0.812 55.849 54.840 0.329 0.000 0.763 95 L CB 0.186 42.460 42.059 0.358 0.000 0.908 95 L HN -0.115 nan 8.230 nan 0.000 0.437 96 V N 0.028 120.044 119.914 0.169 0.000 2.370 96 V HA 0.118 4.238 4.120 -0.000 0.000 0.283 96 V C 0.566 176.567 176.094 -0.156 0.000 1.023 96 V CA -0.516 61.660 62.300 -0.206 0.000 0.857 96 V CB 1.666 33.064 31.823 -0.709 0.000 0.985 96 V HN 0.187 nan 8.190 nan 0.000 0.443 97 Q N 3.549 123.268 119.800 -0.135 0.000 2.123 97 Q HA 0.200 4.540 4.340 -0.000 0.000 0.196 97 Q C 0.488 176.395 176.000 -0.155 0.000 0.958 97 Q CA 1.042 56.807 55.803 -0.063 0.000 0.841 97 Q CB 0.426 29.162 28.738 -0.003 0.000 0.915 97 Q HN 0.609 nan 8.270 nan 0.000 0.455 98 R N -0.882 119.475 120.500 -0.238 0.000 2.707 98 R HA 0.599 4.939 4.340 -0.000 0.000 0.272 98 R C -1.577 174.529 176.300 -0.323 0.000 1.011 98 R CA -0.466 55.483 56.100 -0.251 0.000 0.893 98 R CB 2.595 32.798 30.300 -0.162 0.000 1.233 98 R HN -0.067 nan 8.270 nan 0.000 0.464 99 V N 3.702 123.433 119.914 -0.304 0.000 2.760 99 V HA 0.667 4.787 4.120 -0.000 0.000 0.309 99 V C -1.678 174.280 176.094 -0.225 0.000 1.077 99 V CA -0.641 61.475 62.300 -0.307 0.000 0.910 99 V CB 1.937 33.541 31.823 -0.365 0.000 1.008 99 V HN 0.607 nan 8.190 nan 0.000 0.424 100 I N 7.081 127.537 120.570 -0.189 0.000 2.569 100 I HA 0.487 4.657 4.170 -0.000 0.000 0.290 100 I C -1.230 174.800 176.117 -0.144 0.000 1.088 100 I CA -0.428 60.764 61.300 -0.180 0.000 1.047 100 I CB 1.987 39.893 38.000 -0.157 0.000 1.237 100 I HN 0.688 nan 8.210 nan 0.000 0.421 101 Y N 6.045 126.157 120.300 -0.313 0.000 2.409 101 Y HA 0.715 5.265 4.550 -0.000 0.000 0.343 101 Y C -1.740 173.988 175.900 -0.287 0.000 0.973 101 Y CA -0.854 57.101 58.100 -0.241 0.000 1.064 101 Y CB 1.367 39.697 38.460 -0.217 0.000 1.207 101 Y HN 0.464 nan 8.280 nan 0.000 0.452 102 Y N 4.103 123.854 120.300 -0.914 0.000 2.425 102 Y HA 0.307 4.857 4.550 -0.000 0.000 0.344 102 Y C -0.252 175.086 175.900 -0.937 0.000 0.969 102 Y CA -1.180 56.565 58.100 -0.591 0.000 1.052 102 Y CB 1.311 39.581 38.460 -0.317 0.000 1.215 102 Y HN 0.713 nan 8.280 nan 0.000 0.451 103 D N 2.262 122.520 120.400 -0.236 0.000 2.478 103 D HA 0.251 4.891 4.640 -0.000 0.000 0.269 103 D C -2.196 174.098 176.300 -0.010 0.000 1.232 103 D CA -2.234 51.723 54.000 -0.073 0.000 1.059 103 D CB 0.273 41.218 40.800 0.241 0.000 1.104 103 D HN 0.164 nan 8.370 nan 0.000 0.566 104 P HA -0.079 nan 4.420 nan 0.000 0.221 104 P C 0.065 177.382 177.300 0.028 0.000 1.145 104 P CA 1.085 64.200 63.100 0.026 0.000 0.795 104 P CB 0.095 31.823 31.700 0.046 0.000 0.775 105 D N -2.018 118.417 120.400 0.057 0.000 2.342 105 D HA 0.037 4.677 4.640 -0.000 0.000 0.221 105 D C 0.372 176.704 176.300 0.053 0.000 1.101 105 D CA 0.081 54.112 54.000 0.052 0.000 0.837 105 D CB -0.671 40.171 40.800 0.069 0.000 0.938 105 D HN 0.003 nan 8.370 nan 0.000 0.508 106 N N 1.150 119.881 118.700 0.052 0.000 2.741 106 N HA -0.230 4.510 4.740 -0.000 0.000 0.250 106 N C -0.317 175.306 175.510 0.188 0.000 1.115 106 N CA 0.459 53.553 53.050 0.073 0.000 0.724 106 N CB -0.890 37.588 38.487 -0.015 0.000 1.090 106 N HN 0.172 nan 8.380 nan 0.000 0.558 107 Q N 0.959 120.868 119.800 0.180 0.000 2.279 107 Q HA 0.324 4.664 4.340 -0.000 0.000 0.256 107 Q C -0.104 176.020 176.000 0.207 0.000 0.937 107 Q CA -0.323 55.578 55.803 0.164 0.000 0.933 107 Q CB 0.746 29.553 28.738 0.115 0.000 1.189 107 Q HN 0.330 nan 8.270 nan 0.000 0.417 108 R N 3.805 124.352 120.500 0.078 0.000 2.390 108 R HA 0.210 4.551 4.340 -0.000 0.000 0.291 108 R C -0.046 176.246 176.300 -0.014 0.000 1.070 108 R CA 0.062 56.076 56.100 -0.144 0.000 1.014 108 R CB 0.441 30.555 30.300 -0.309 0.000 1.007 108 R HN 0.869 nan 8.270 nan 0.000 0.466 109 H N 1.054 120.063 119.070 -0.101 0.000 4.661 109 H HA 0.160 4.716 4.556 -0.000 0.000 0.141 109 H C 0.056 175.286 175.328 -0.163 0.000 1.436 109 H CA -0.501 55.511 56.048 -0.060 0.000 1.052 109 H CB 0.145 29.947 29.762 0.066 0.000 1.383 109 H HN 0.445 nan 8.280 nan 0.000 0.422 110 T N 1.847 116.388 114.554 -0.022 0.000 2.940 110 T HA 0.012 4.362 4.350 -0.000 0.000 0.309 110 T C 0.253 174.863 174.700 -0.150 0.000 1.056 110 T CA 0.489 62.493 62.100 -0.160 0.000 1.137 110 T CB 0.366 69.100 68.868 -0.224 0.000 0.976 110 T HN 0.331 nan 8.240 nan 0.000 0.547 111 E N 2.231 122.346 120.200 -0.141 0.000 2.542 111 E HA 0.334 4.684 4.350 -0.000 0.000 0.298 111 E C -1.053 175.485 176.600 -0.104 0.000 0.980 111 E CA -0.338 55.982 56.400 -0.132 0.000 0.792 111 E CB 1.446 31.079 29.700 -0.112 0.000 1.463 111 E HN 0.705 nan 8.360 nan 0.000 0.389 112 T N 0.703 115.167 114.554 -0.150 0.000 2.665 112 T HA 0.426 4.776 4.350 -0.000 0.000 0.303 112 T C -0.874 173.668 174.700 -0.262 0.000 1.334 112 T CA -0.056 61.949 62.100 -0.158 0.000 1.011 112 T CB 0.933 69.762 68.868 -0.065 0.000 1.573 112 T HN 0.360 nan 8.240 nan 0.000 0.492 113 S N -0.028 115.435 115.700 -0.395 0.000 2.617 113 S HA 0.493 4.963 4.470 -0.000 0.000 0.269 113 S C 1.632 175.936 174.600 -0.493 0.000 1.292 113 S CA 0.055 57.949 58.200 -0.510 0.000 1.010 113 S CB 0.881 63.525 63.200 -0.927 0.000 0.944 113 S HN 1.077 nan 8.310 nan 0.000 0.536 114 G N 1.170 109.757 108.800 -0.355 0.000 2.418 114 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 114 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 114 G C 1.329 176.209 174.900 -0.033 0.000 1.158 114 G CA 0.799 45.757 45.100 -0.237 0.000 0.771 114 G HN 0.959 nan 8.290 nan 0.000 0.545 115 W N 0.206 121.461 121.300 -0.077 0.000 2.388 115 W HA -0.046 4.614 4.660 -0.000 0.000 0.294 115 W C 1.799 178.013 176.519 -0.508 0.000 1.212 115 W CA 0.879 57.980 57.345 -0.406 0.000 1.271 115 W CB -1.085 28.088 29.460 -0.477 0.000 1.126 115 W HN 0.428 nan 8.180 nan 0.000 0.535 116 H N 1.166 119.808 119.070 -0.713 0.000 2.357 116 H HA -0.175 4.381 4.556 -0.000 0.000 0.301 116 H C 2.367 177.567 175.328 -0.214 0.000 1.082 116 H CA 1.745 57.524 56.048 -0.449 0.000 1.342 116 H CB -0.072 29.225 29.762 -0.776 0.000 1.389 116 H HN 0.115 nan 8.280 nan 0.000 0.511 117 L N 0.953 121.945 121.223 -0.386 0.000 2.042 117 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 117 L C 2.561 179.333 176.870 -0.165 0.000 1.076 117 L CA 2.387 57.037 54.840 -0.316 0.000 0.749 117 L CB -1.078 40.857 42.059 -0.207 0.000 0.893 117 L HN 0.361 nan 8.230 nan 0.000 0.432 118 H N -1.235 117.753 119.070 -0.137 0.000 2.353 118 H HA -0.192 4.364 4.556 -0.000 0.000 0.300 118 H C 1.837 177.140 175.328 -0.041 0.000 1.090 118 H CA 2.224 58.185 56.048 -0.145 0.000 1.327 118 H CB -0.358 29.289 29.762 -0.192 0.000 1.383 118 H HN 0.347 nan 8.280 nan 0.000 0.508 119 F N -0.233 119.604 119.950 -0.188 0.000 2.216 119 F HA -0.109 4.418 4.527 -0.000 0.000 0.300 119 F C 2.663 178.394 175.800 -0.114 0.000 1.085 119 F CA 0.886 58.820 58.000 -0.111 0.000 1.326 119 F CB -0.967 38.007 39.000 -0.044 0.000 1.027 119 F HN 0.102 nan 8.300 nan 0.000 0.497 120 V N 0.079 119.989 119.914 -0.007 0.000 2.453 120 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 120 V C 1.919 177.956 176.094 -0.094 0.000 1.048 120 V CA 1.827 64.105 62.300 -0.036 0.000 1.049 120 V CB -0.858 30.883 31.823 -0.137 0.000 0.672 120 V HN 0.361 nan 8.190 nan 0.000 0.457 121 N N -0.246 118.307 118.700 -0.245 0.000 2.104 121 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 121 N C 1.831 177.206 175.510 -0.224 0.000 1.024 121 N CA 1.814 54.594 53.050 -0.451 0.000 0.853 121 N CB -0.211 37.575 38.487 -1.169 0.000 1.008 121 N HN 0.418 nan 8.380 nan 0.000 0.424 122 T N 0.551 115.009 114.554 -0.161 0.000 2.737 122 T HA -0.083 4.267 4.350 -0.000 0.000 0.265 122 T C 2.069 176.743 174.700 -0.043 0.000 1.038 122 T CA 1.174 63.256 62.100 -0.031 0.000 1.144 122 T CB -0.326 68.504 68.868 -0.064 0.000 0.866 122 T HN 0.330 nan 8.240 nan 0.000 0.434 123 A N 1.934 124.736 122.820 -0.029 0.000 1.908 123 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 123 A C 2.260 179.839 177.584 -0.008 0.000 1.181 123 A CA 1.379 53.363 52.037 -0.088 0.000 0.627 123 A CB -0.330 18.564 19.000 -0.176 0.000 0.818 123 A HN 0.309 nan 8.150 nan 0.000 0.445 124 K N -0.618 119.781 120.400 -0.001 0.000 2.217 124 K HA -0.132 4.188 4.320 -0.000 0.000 0.202 124 K C 2.116 178.702 176.600 -0.024 0.000 1.051 124 K CA 1.367 57.643 56.287 -0.019 0.000 0.952 124 K CB -0.170 32.291 32.500 -0.065 0.000 0.736 124 K HN 0.768 nan 8.250 nan 0.000 0.453 125 Q N -0.000 119.804 119.800 0.007 0.000 2.187 125 Q HA -0.065 4.275 4.340 -0.000 0.000 0.199 125 Q C 0.674 176.663 176.000 -0.017 0.000 0.957 125 Q CA 1.270 57.083 55.803 0.016 0.000 0.857 125 Q CB 0.285 29.084 28.738 0.103 0.000 0.929 125 Q HN 0.418 nan 8.270 nan 0.000 0.453 126 G N -0.543 108.241 108.800 -0.027 0.000 2.141 126 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.231 126 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.231 126 G C -0.063 174.797 174.900 -0.067 0.000 0.984 126 G CA 0.171 45.247 45.100 -0.041 0.000 0.660 126 G HN 0.840 nan 8.290 nan 0.000 0.525 127 A N -1.287 121.491 122.820 -0.071 0.000 2.583 127 A HA 0.784 5.104 4.320 -0.000 0.000 0.292 127 A C -3.151 174.400 177.584 -0.055 0.000 1.045 127 A CA -0.714 51.273 52.037 -0.083 0.000 0.672 127 A CB 0.700 19.661 19.000 -0.064 0.000 1.283 127 A HN 0.170 nan 8.150 nan 0.000 0.419 128 P HA 0.132 nan 4.420 nan 0.000 0.258 128 P C -0.337 177.028 177.300 0.109 0.000 1.172 128 P CA 0.512 63.629 63.100 0.029 0.000 0.762 128 P CB -0.138 31.581 31.700 0.032 0.000 0.764 129 F N 5.761 125.719 119.950 0.012 0.000 2.580 129 F HA -0.068 4.459 4.527 -0.000 0.000 0.398 129 F C 1.175 176.997 175.800 0.037 0.000 1.023 129 F CA 0.377 58.393 58.000 0.027 0.000 1.188 129 F CB -0.441 38.600 39.000 0.068 0.000 1.005 129 F HN 0.273 nan 8.300 nan 0.000 0.546 130 L N 3.570 124.441 121.223 -0.587 0.000 3.976 130 L HA -0.327 4.013 4.340 -0.000 0.000 0.418 130 L C 0.651 177.373 176.870 -0.246 0.000 1.177 130 L CA 0.546 55.056 54.840 -0.549 0.000 0.968 130 L CB -2.395 39.191 42.059 -0.790 0.000 1.933 130 L HN 0.722 nan 8.230 nan 0.000 0.976 131 S N -1.839 113.781 115.700 -0.134 0.000 2.645 131 S HA 0.522 4.992 4.470 -0.000 0.000 0.266 131 S C 0.318 174.870 174.600 -0.079 0.000 1.258 131 S CA -0.051 58.108 58.200 -0.068 0.000 0.990 131 S CB 2.195 65.381 63.200 -0.023 0.000 0.967 131 S HN 0.272 nan 8.310 nan 0.000 0.556 132 S N 1.692 117.362 115.700 -0.050 0.000 2.474 132 S HA 0.453 4.923 4.470 -0.000 0.000 0.321 132 S C -0.051 174.529 174.600 -0.034 0.000 1.080 132 S CA -1.023 57.151 58.200 -0.044 0.000 1.106 132 S CB -0.331 62.855 63.200 -0.023 0.000 0.984 132 S HN 0.781 nan 8.310 nan 0.000 0.464 133 M N 4.228 123.800 119.600 -0.046 0.000 2.243 133 M HA 0.538 5.018 4.480 -0.000 0.000 0.341 133 M C -0.904 175.378 176.300 -0.030 0.000 1.130 133 M CA -0.409 54.866 55.300 -0.042 0.000 1.162 133 M CB 0.531 33.095 32.600 -0.058 0.000 1.497 133 M HN 0.252 nan 8.290 nan 0.000 0.456 134 V N 2.926 122.827 119.914 -0.021 0.000 2.439 134 V HA 0.564 4.684 4.120 -0.000 0.000 0.282 134 V C 0.506 176.590 176.094 -0.016 0.000 1.039 134 V CA -0.144 62.150 62.300 -0.010 0.000 0.913 134 V CB 1.053 32.874 31.823 -0.004 0.000 0.983 134 V HN 1.106 nan 8.190 nan 0.000 0.460 135 T N -0.136 114.412 114.554 -0.010 0.000 2.838 135 T HA 0.357 4.707 4.350 -0.000 0.000 0.292 135 T C 0.264 174.967 174.700 0.004 0.000 1.113 135 T CA -0.277 61.815 62.100 -0.015 0.000 1.008 135 T CB 1.922 70.767 68.868 -0.039 0.000 1.259 135 T HN 0.618 nan 8.240 nan 0.000 0.520 136 D N -0.136 120.266 120.400 0.003 0.000 2.328 136 D HA 0.084 4.724 4.640 -0.000 0.000 0.226 136 D C 0.658 176.975 176.300 0.027 0.000 1.066 136 D CA -0.195 53.813 54.000 0.013 0.000 0.861 136 D CB -0.363 40.441 40.800 0.006 0.000 0.912 136 D HN 0.388 nan 8.370 nan 0.000 0.521 137 S N 1.825 117.550 115.700 0.042 0.000 2.525 137 S HA 0.088 4.558 4.470 -0.000 0.000 0.285 137 S C -1.046 173.608 174.600 0.090 0.000 1.283 137 S CA -0.923 57.328 58.200 0.084 0.000 1.072 137 S CB 0.994 64.287 63.200 0.155 0.000 0.867 137 S HN 0.095 nan 8.310 nan 0.000 0.492 138 P HA 0.078 nan 4.420 nan 0.000 0.227 138 P C 0.134 177.451 177.300 0.028 0.000 1.161 138 P CA 0.286 63.409 63.100 0.039 0.000 0.788 138 P CB -0.020 31.695 31.700 0.025 0.000 0.822 139 I N 1.114 121.714 120.570 0.050 0.000 2.648 139 I HA -0.021 4.149 4.170 -0.000 0.000 0.284 139 I C 1.328 177.388 176.117 -0.095 0.000 1.153 139 I CA 0.273 61.542 61.300 -0.051 0.000 1.426 139 I CB 0.245 38.209 38.000 -0.061 0.000 1.381 139 I HN -0.274 nan 8.210 nan 0.000 0.571 140 K N 6.504 126.793 120.400 -0.184 0.000 3.000 140 K HA 0.105 4.425 4.320 -0.000 0.000 0.265 140 K C -0.794 175.711 176.600 -0.159 0.000 1.260 140 K CA -0.060 56.150 56.287 -0.128 0.000 1.209 140 K CB -0.497 31.948 32.500 -0.092 0.000 1.484 140 K HN 0.358 nan 8.250 nan 0.000 0.283 141 Y N 0.543 120.831 120.300 -0.019 0.000 2.281 141 Y HA 0.339 4.889 4.550 -0.000 0.000 0.337 141 Y C 1.531 177.418 175.900 -0.022 0.000 1.304 141 Y CA 0.632 58.718 58.100 -0.024 0.000 1.465 141 Y CB 0.869 39.313 38.460 -0.027 0.000 1.350 141 Y HN 0.479 nan 8.280 nan 0.000 0.575 142 G N 0.109 109.004 108.800 0.159 0.000 2.302 142 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.264 142 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.264 142 G C -1.727 173.197 174.900 0.040 0.000 1.335 142 G CA -0.855 44.290 45.100 0.075 0.000 0.982 142 G HN 0.545 nan 8.290 nan 0.000 0.473 143 D N 0.511 120.925 120.400 0.023 0.000 2.470 143 D HA 0.438 5.078 4.640 -0.000 0.000 0.226 143 D C 1.354 177.661 176.300 0.012 0.000 1.196 143 D CA 0.190 54.197 54.000 0.013 0.000 0.979 143 D CB 0.742 41.550 40.800 0.013 0.000 1.059 143 D HN 0.269 nan 8.370 nan 0.000 0.515 144 V N 3.156 123.075 119.914 0.009 0.000 2.672 144 V HA -0.019 4.101 4.120 -0.000 0.000 0.242 144 V C 1.872 177.969 176.094 0.004 0.000 1.059 144 V CA 0.697 62.999 62.300 0.003 0.000 1.081 144 V CB -0.089 31.732 31.823 -0.004 0.000 0.752 144 V HN 0.555 nan 8.190 nan 0.000 0.472 145 M N -0.409 119.192 119.600 0.002 0.000 2.371 145 M HA 0.289 4.769 4.480 -0.000 0.000 0.246 145 M C 0.372 176.686 176.300 0.023 0.000 1.103 145 M CA 0.100 55.405 55.300 0.008 0.000 1.010 145 M CB -0.640 31.956 32.600 -0.006 0.000 1.457 145 M HN 0.377 nan 8.290 nan 0.000 0.486 146 N N 1.208 119.921 118.700 0.021 0.000 2.699 146 N HA -0.142 4.598 4.740 -0.000 0.000 0.256 146 N C 1.009 176.557 175.510 0.065 0.000 0.993 146 N CA 0.246 53.319 53.050 0.038 0.000 0.759 146 N CB -1.113 37.401 38.487 0.046 0.000 0.906 146 N HN 0.147 nan 8.380 nan 0.000 0.541 147 V N -0.211 119.724 119.914 0.036 0.000 2.261 147 V HA -0.104 4.016 4.120 -0.000 0.000 0.246 147 V C 1.409 177.606 176.094 0.173 0.000 1.047 147 V CA 1.560 63.895 62.300 0.058 0.000 1.015 147 V CB 0.029 31.769 31.823 -0.138 0.000 0.642 147 V HN 0.404 nan 8.190 nan 0.000 0.446 148 I N 0.410 121.030 120.570 0.084 0.000 2.418 148 I HA 0.511 4.681 4.170 -0.000 0.000 0.287 148 I C -1.109 175.042 176.117 0.057 0.000 1.008 148 I CA -0.323 61.035 61.300 0.096 0.000 1.104 148 I CB 1.805 39.843 38.000 0.062 0.000 1.264 148 I HN 0.252 nan 8.210 nan 0.000 0.438 149 D N 5.415 125.852 120.400 0.062 0.000 2.654 149 D HA 0.799 5.439 4.640 -0.000 0.000 0.231 149 D C -1.703 174.638 176.300 0.068 0.000 1.239 149 D CA -0.345 53.689 54.000 0.057 0.000 0.790 149 D CB 2.316 43.151 40.800 0.059 0.000 1.480 149 D HN 0.712 nan 8.370 nan 0.000 0.442 150 A N 2.153 125.017 122.820 0.073 0.000 2.547 150 A HA 0.613 4.933 4.320 -0.000 0.000 0.298 150 A C -2.878 174.784 177.584 0.129 0.000 1.062 150 A CA -1.129 50.976 52.037 0.113 0.000 0.748 150 A CB 1.496 20.547 19.000 0.085 0.000 1.288 150 A HN 0.418 nan 8.150 nan 0.000 0.396 151 P HA 0.266 nan 4.420 nan 0.000 0.268 151 P C 1.005 178.428 177.300 0.205 0.000 1.204 151 P CA 0.576 63.767 63.100 0.152 0.000 0.768 151 P CB 1.246 33.017 31.700 0.117 0.000 0.842 152 A N 3.593 126.493 122.820 0.132 0.000 1.978 152 A HA -0.040 4.280 4.320 -0.000 0.000 0.220 152 A C 1.119 178.818 177.584 0.191 0.000 1.170 152 A CA 1.935 54.046 52.037 0.123 0.000 0.636 152 A CB -0.982 18.061 19.000 0.072 0.000 0.810 152 A HN 0.734 nan 8.150 nan 0.000 0.448 153 T N -3.796 110.862 114.554 0.173 0.000 2.883 153 T HA 0.679 5.029 4.350 -0.000 0.000 0.301 153 T C -0.860 173.858 174.700 0.031 0.000 1.158 153 T CA -0.633 61.552 62.100 0.142 0.000 1.007 153 T CB 1.519 70.425 68.868 0.064 0.000 1.186 153 T HN 0.176 nan 8.240 nan 0.000 0.499 154 I N 1.708 122.218 120.570 -0.100 0.000 2.439 154 I HA 0.569 4.739 4.170 -0.000 0.000 0.283 154 I C 0.605 176.637 176.117 -0.141 0.000 1.023 154 I CA -1.130 60.054 61.300 -0.194 0.000 1.100 154 I CB 1.446 39.192 38.000 -0.423 0.000 1.238 154 I HN 1.026 nan 8.210 nan 0.000 0.445 155 A N 4.689 127.456 122.820 -0.088 0.000 2.346 155 A HA 0.711 5.031 4.320 -0.000 0.000 0.252 155 A C 0.636 178.179 177.584 -0.068 0.000 1.089 155 A CA -0.256 51.743 52.037 -0.063 0.000 0.797 155 A CB 0.456 19.433 19.000 -0.038 0.000 1.047 155 A HN 0.837 nan 8.150 nan 0.000 0.494 156 A N -0.078 122.718 122.820 -0.040 0.000 2.567 156 A HA 0.458 4.778 4.320 -0.000 0.000 0.240 156 A C 1.612 179.177 177.584 -0.030 0.000 1.053 156 A CA 0.916 52.943 52.037 -0.016 0.000 0.755 156 A CB -1.000 18.021 19.000 0.035 0.000 0.978 156 A HN 2.753 nan 8.150 nan 0.000 0.507 157 G N 0.657 109.431 108.800 -0.043 0.000 2.176 157 G HA2 0.154 4.114 3.960 -0.000 0.000 0.253 157 G HA3 0.154 4.114 3.960 -0.000 0.000 0.253 157 G C 0.505 175.373 174.900 -0.055 0.000 0.979 157 G CA 0.613 45.685 45.100 -0.046 0.000 0.641 157 G HN 2.198 nan 8.290 nan 0.000 0.530 158 A N -0.613 122.165 122.820 -0.070 0.000 2.281 158 A HA 0.889 5.209 4.320 -0.000 0.000 0.329 158 A C 0.152 177.680 177.584 -0.093 0.000 1.122 158 A CA 0.500 52.495 52.037 -0.071 0.000 0.850 158 A CB 1.273 20.233 19.000 -0.067 0.000 1.207 158 A HN 0.699 nan 8.150 nan 0.000 0.495 159 T N 0.577 115.087 114.554 -0.074 0.000 2.812 159 T HA 0.625 4.975 4.350 -0.000 0.000 0.282 159 T C 0.160 174.825 174.700 -0.059 0.000 0.990 159 T CA 0.017 62.073 62.100 -0.073 0.000 0.960 159 T CB 1.528 70.369 68.868 -0.045 0.000 0.948 159 T HN 1.053 nan 8.240 nan 0.000 0.438 160 G N 1.880 110.638 108.800 -0.070 0.000 2.432 160 G HA2 0.658 4.618 3.960 -0.000 0.000 0.331 160 G HA3 0.658 4.618 3.960 -0.000 0.000 0.331 160 G C -0.959 173.955 174.900 0.023 0.000 1.170 160 G CA -0.608 44.476 45.100 -0.025 0.000 0.943 160 G HN 0.488 nan 8.290 nan 0.000 0.483 161 E N 0.245 120.475 120.200 0.050 0.000 2.183 161 E HA 0.560 4.910 4.350 -0.000 0.000 0.271 161 E C -0.980 175.678 176.600 0.095 0.000 0.919 161 E CA -0.579 55.860 56.400 0.065 0.000 0.781 161 E CB 2.471 32.198 29.700 0.045 0.000 1.140 161 E HN 0.144 nan 8.360 nan 0.000 0.402 162 L N 1.106 122.396 121.223 0.111 0.000 2.370 162 L HA 0.525 4.865 4.340 -0.000 0.000 0.266 162 L C -0.013 176.914 176.870 0.095 0.000 1.002 162 L CA -0.616 54.297 54.840 0.122 0.000 0.818 162 L CB 2.078 44.240 42.059 0.172 0.000 1.325 162 L HN 0.547 nan 8.230 nan 0.000 0.418 163 T N -0.209 114.396 114.554 0.086 0.000 2.916 163 T HA 0.840 5.190 4.350 -0.000 0.000 0.298 163 T C -0.718 174.021 174.700 0.065 0.000 1.031 163 T CA -0.585 61.559 62.100 0.072 0.000 0.993 163 T CB 1.764 70.697 68.868 0.107 0.000 1.045 163 T HN 0.465 nan 8.240 nan 0.000 0.454 164 M N 2.531 122.137 119.600 0.010 0.000 2.470 164 M HA 0.713 5.193 4.480 -0.000 0.000 0.285 164 M C -2.479 173.756 176.300 -0.108 0.000 1.213 164 M CA -0.834 54.448 55.300 -0.031 0.000 0.901 164 M CB 1.926 34.482 32.600 -0.073 0.000 1.718 164 M HN 0.777 nan 8.290 nan 0.000 0.469 165 Y N 2.543 122.802 120.300 -0.069 0.000 2.462 165 Y HA 0.707 5.257 4.550 -0.000 0.000 0.346 165 Y C -1.562 174.372 175.900 0.057 0.000 0.976 165 Y CA -0.350 57.820 58.100 0.116 0.000 1.044 165 Y CB 2.103 40.690 38.460 0.212 0.000 1.230 165 Y HN 0.621 nan 8.280 nan 0.000 0.455 166 Y N 1.344 121.929 120.300 0.476 0.000 2.477 166 Y HA 0.266 4.816 4.550 -0.000 0.000 0.347 166 Y C -0.951 175.167 175.900 0.364 0.000 0.981 166 Y CA -1.512 56.769 58.100 0.301 0.000 1.033 166 Y CB 1.950 40.470 38.460 0.099 0.000 1.245 166 Y HN 0.648 nan 8.280 nan 0.000 0.455 167 W N 5.249 126.637 121.300 0.147 0.000 2.329 167 W HA 0.656 5.316 4.660 -0.000 0.000 0.312 167 W C -1.846 174.696 176.519 0.039 0.000 1.054 167 W CA -1.012 56.408 57.345 0.125 0.000 1.245 167 W CB 1.401 30.891 29.460 0.050 0.000 1.255 167 W HN 0.305 nan 8.180 nan 0.000 0.436 168 V N 9.446 129.076 119.914 -0.473 0.000 2.334 168 V HA 0.184 4.304 4.120 -0.000 0.000 0.267 168 V C -1.596 173.995 176.094 -0.838 0.000 1.040 168 V CA -1.559 60.464 62.300 -0.462 0.000 0.866 168 V CB 0.891 32.575 31.823 -0.231 0.000 1.019 168 V HN 0.367 nan 8.190 nan 0.000 0.468 169 P HA 0.392 nan 4.420 nan 0.000 0.282 169 P C 0.046 177.219 177.300 -0.212 0.000 1.249 169 P CA -0.302 62.598 63.100 -0.333 0.000 0.806 169 P CB 2.499 34.323 31.700 0.206 0.000 0.984 170 L N 1.331 122.478 121.223 -0.127 0.000 2.675 170 L HA 0.326 4.666 4.340 -0.000 0.000 0.178 170 L C 1.370 178.363 176.870 0.205 0.000 1.135 170 L CA 0.103 54.892 54.840 -0.084 0.000 0.855 170 L CB -0.790 41.094 42.059 -0.292 0.000 1.235 170 L HN 0.323 nan 8.230 nan 0.000 0.499 171 A N -0.918 121.996 122.820 0.158 0.000 2.407 171 A HA -0.007 4.313 4.320 -0.000 0.000 0.248 171 A C 0.516 178.266 177.584 0.276 0.000 1.082 171 A CA 0.015 52.170 52.037 0.197 0.000 0.785 171 A CB -0.003 19.074 19.000 0.129 0.000 1.020 171 A HN 0.357 nan 8.150 nan 0.000 0.489 172 Y N 2.262 122.565 120.300 0.006 0.000 2.200 172 Y HA -0.010 4.540 4.550 -0.000 0.000 0.290 172 Y C 1.273 177.141 175.900 -0.053 0.000 1.137 172 Y CA 1.727 59.663 58.100 -0.274 0.000 1.163 172 Y CB 0.008 38.324 38.460 -0.240 0.000 0.988 172 Y HN 0.876 nan 8.280 nan 0.000 0.518 173 S N -2.129 113.546 115.700 -0.043 0.000 2.790 173 S HA 0.250 4.720 4.470 -0.000 0.000 0.292 173 S C 0.492 175.076 174.600 -0.028 0.000 1.197 173 S CA -0.299 57.832 58.200 -0.116 0.000 0.851 173 S CB 1.260 64.369 63.200 -0.152 0.000 1.217 173 S HN 0.035 nan 8.310 nan 0.000 0.526 174 E N 0.661 120.815 120.200 -0.077 0.000 2.204 174 E HA -0.012 4.338 4.350 -0.000 0.000 0.194 174 E C 1.589 178.163 176.600 -0.042 0.000 0.989 174 E CA 2.205 58.561 56.400 -0.073 0.000 0.824 174 E CB -0.325 29.303 29.700 -0.120 0.000 0.756 174 E HN 0.791 nan 8.360 nan 0.000 0.477 175 T N -3.214 111.327 114.554 -0.021 0.000 2.985 175 T HA 0.111 4.461 4.350 -0.000 0.000 0.254 175 T C 0.262 174.975 174.700 0.021 0.000 1.021 175 T CA -0.086 62.011 62.100 -0.006 0.000 0.957 175 T CB 0.175 69.039 68.868 -0.007 0.000 1.047 175 T HN -0.057 nan 8.240 nan 0.000 0.511 176 D N 1.239 121.674 120.400 0.058 0.000 2.441 176 D HA 0.309 4.949 4.640 -0.000 0.000 0.231 176 D C 0.649 176.992 176.300 0.072 0.000 1.073 176 D CA -0.718 53.331 54.000 0.080 0.000 0.850 176 D CB 0.956 41.870 40.800 0.190 0.000 1.062 176 D HN 0.204 nan 8.370 nan 0.000 0.524 177 L N 2.545 123.781 121.223 0.023 0.000 2.645 177 L HA 0.077 4.417 4.340 -0.000 0.000 0.235 177 L C 0.752 177.621 176.870 -0.002 0.000 1.150 177 L CA 0.196 55.048 54.840 0.020 0.000 0.911 177 L CB -0.387 41.675 42.059 0.004 0.000 1.077 177 L HN 0.264 nan 8.230 nan 0.000 0.438 178 T N 0.763 115.282 114.554 -0.058 0.000 2.871 178 T HA 0.246 4.596 4.350 -0.000 0.000 0.296 178 T C 1.241 175.920 174.700 -0.034 0.000 0.998 178 T CA 1.013 62.999 62.100 -0.189 0.000 1.162 178 T CB 0.902 69.436 68.868 -0.557 0.000 0.947 178 T HN 0.622 nan 8.240 nan 0.000 0.536 179 G N 2.054 110.861 108.800 0.013 0.000 2.194 179 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.236 179 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.236 179 G C 0.366 175.372 174.900 0.177 0.000 0.987 179 G CA -0.047 45.164 45.100 0.185 0.000 0.635 179 G HN 1.147 nan 8.290 nan 0.000 0.520 180 A N -0.492 122.387 122.820 0.099 0.000 2.386 180 A HA 0.654 4.974 4.320 -0.000 0.000 0.246 180 A C 0.393 178.017 177.584 0.067 0.000 1.089 180 A CA 0.784 52.855 52.037 0.056 0.000 0.790 180 A CB 0.862 19.882 19.000 0.034 0.000 1.042 180 A HN 1.207 nan 8.150 nan 0.000 0.497 181 V N 1.611 121.543 119.914 0.029 0.000 2.487 181 V HA 0.319 4.439 4.120 -0.000 0.000 0.298 181 V C -0.574 175.550 176.094 0.050 0.000 1.028 181 V CA -0.505 61.833 62.300 0.064 0.000 0.860 181 V CB 1.413 33.274 31.823 0.065 0.000 0.991 181 V HN 0.778 nan 8.190 nan 0.000 0.427 182 L N 5.395 126.654 121.223 0.061 0.000 2.283 182 L HA 0.706 5.046 4.340 -0.000 0.000 0.287 182 L C 0.497 177.398 176.870 0.051 0.000 1.073 182 L CA 0.152 55.017 54.840 0.042 0.000 0.822 182 L CB 0.739 42.827 42.059 0.048 0.000 1.186 182 L HN 0.740 nan 8.230 nan 0.000 0.436 183 A N 5.051 127.890 122.820 0.032 0.000 2.786 183 A HA 0.395 4.715 4.320 -0.000 0.000 0.346 183 A C 0.212 177.806 177.584 0.016 0.000 1.265 183 A CA -0.360 51.697 52.037 0.032 0.000 0.858 183 A CB -0.590 18.430 19.000 0.034 0.000 1.118 183 A HN 0.901 nan 8.150 nan 0.000 0.482 184 N N 0.450 119.174 118.700 0.040 0.000 2.299 184 N HA 0.180 4.920 4.740 -0.000 0.000 0.246 184 N C -0.927 174.616 175.510 0.056 0.000 1.254 184 N CA -0.271 52.810 53.050 0.053 0.000 0.879 184 N CB 1.127 39.675 38.487 0.102 0.000 1.214 184 N HN 0.122 nan 8.380 nan 0.000 0.510 185 V N 2.433 122.373 119.914 0.042 0.000 2.270 185 V HA 0.247 4.367 4.120 -0.000 0.000 0.263 185 V C -1.337 174.771 176.094 0.023 0.000 1.066 185 V CA -1.381 60.940 62.300 0.035 0.000 0.857 185 V CB 1.066 32.909 31.823 0.034 0.000 1.099 185 V HN 0.034 nan 8.190 nan 0.000 0.476 186 P HA -0.242 nan 4.420 nan 0.000 0.222 186 P C 1.170 178.474 177.300 0.007 0.000 1.154 186 P CA 1.636 64.744 63.100 0.013 0.000 0.874 186 P CB 0.214 31.923 31.700 0.015 0.000 0.787 187 Q N -2.140 117.664 119.800 0.006 0.000 2.247 187 Q HA 0.182 4.522 4.340 -0.000 0.000 0.211 187 Q C -0.145 175.852 176.000 -0.005 0.000 0.861 187 Q CA 0.057 55.860 55.803 -0.000 0.000 0.949 187 Q CB 0.502 29.239 28.738 -0.001 0.000 1.115 187 Q HN 0.098 nan 8.270 nan 0.000 0.507 188 S N 2.314 118.013 115.700 -0.001 0.000 2.520 188 S HA 0.217 4.687 4.470 -0.000 0.000 0.324 188 S C -0.406 174.189 174.600 -0.008 0.000 1.069 188 S CA -0.722 57.475 58.200 -0.005 0.000 1.121 188 S CB 0.484 63.687 63.200 0.006 0.000 0.971 188 S HN 0.183 nan 8.310 nan 0.000 0.463 189 K N 2.809 123.194 120.400 -0.025 0.000 2.118 189 K HA 0.408 4.728 4.320 -0.000 0.000 0.264 189 K C -0.382 176.186 176.600 -0.053 0.000 1.000 189 K CA -0.768 55.501 56.287 -0.031 0.000 0.929 189 K CB 0.979 33.455 32.500 -0.041 0.000 1.021 189 K HN 0.432 nan 8.250 nan 0.000 0.463 190 Q N 1.040 120.813 119.800 -0.045 0.000 2.199 190 Q HA 0.366 4.706 4.340 -0.000 0.000 0.232 190 Q C -0.652 175.253 176.000 -0.158 0.000 0.969 190 Q CA -0.755 54.982 55.803 -0.110 0.000 0.925 190 Q CB 1.342 30.091 28.738 0.018 0.000 1.198 190 Q HN 0.441 nan 8.270 nan 0.000 0.494 191 R N 0.863 121.196 120.500 -0.278 0.000 2.515 191 R HA 0.401 4.741 4.340 -0.000 0.000 0.291 191 R C -1.744 174.424 176.300 -0.220 0.000 1.046 191 R CA -0.773 55.209 56.100 -0.197 0.000 0.914 191 R CB 1.329 31.537 30.300 -0.153 0.000 1.191 191 R HN 0.356 nan 8.270 nan 0.000 0.435 192 L N 3.514 124.621 121.223 -0.194 0.000 2.324 192 L HA 0.397 4.737 4.340 -0.000 0.000 0.274 192 L C -0.702 176.057 176.870 -0.184 0.000 1.012 192 L CA -0.223 54.488 54.840 -0.216 0.000 0.859 192 L CB 1.039 42.834 42.059 -0.439 0.000 1.224 192 L HN 0.426 nan 8.230 nan 0.000 0.429 193 K N 5.625 125.944 120.400 -0.135 0.000 2.227 193 K HA 0.544 4.864 4.320 -0.000 0.000 0.280 193 K C -1.463 175.003 176.600 -0.223 0.000 1.041 193 K CA -0.494 55.713 56.287 -0.133 0.000 0.905 193 K CB 0.665 33.129 32.500 -0.060 0.000 1.068 193 K HN 0.687 nan 8.250 nan 0.000 0.470 194 L N 4.534 125.597 121.223 -0.266 0.000 2.325 194 L HA 0.364 4.704 4.340 -0.000 0.000 0.281 194 L C -0.489 176.128 176.870 -0.421 0.000 1.004 194 L CA -0.600 53.951 54.840 -0.481 0.000 0.823 194 L CB 1.798 43.439 42.059 -0.697 0.000 1.236 194 L HN 0.609 nan 8.230 nan 0.000 0.415 195 E N 3.792 123.727 120.200 -0.441 0.000 2.114 195 E HA 0.390 4.740 4.350 -0.000 0.000 0.266 195 E C -1.105 175.316 176.600 -0.299 0.000 0.896 195 E CA -0.464 55.792 56.400 -0.239 0.000 0.750 195 E CB 1.434 31.046 29.700 -0.147 0.000 1.121 195 E HN 0.256 nan 8.360 nan 0.000 0.413 196 F N 1.306 121.277 119.950 0.036 0.000 2.370 196 F HA 0.403 4.930 4.527 -0.000 0.000 0.319 196 F C 1.110 176.932 175.800 0.036 0.000 1.129 196 F CA -0.732 57.302 58.000 0.057 0.000 1.109 196 F CB 0.651 39.762 39.000 0.184 0.000 1.262 196 F HN 0.396 nan 8.300 nan 0.000 0.534 197 A N 1.661 124.620 122.820 0.232 0.000 2.406 197 A HA 0.437 4.757 4.320 -0.000 0.000 0.243 197 A C -0.255 177.376 177.584 0.079 0.000 1.082 197 A CA -0.264 51.871 52.037 0.163 0.000 0.786 197 A CB -0.087 19.063 19.000 0.249 0.000 1.029 197 A HN 0.857 nan 8.150 nan 0.000 0.495 198 N N -0.630 118.187 118.700 0.194 0.000 3.102 198 N HA 0.234 4.974 4.740 -0.000 0.000 0.299 198 N C -0.043 175.716 175.510 0.416 0.000 1.482 198 N CA -0.822 52.377 53.050 0.248 0.000 0.785 198 N CB 0.102 38.701 38.487 0.186 0.000 1.680 198 N HN 0.293 nan 8.380 nan 0.000 0.594 199 N N -0.293 118.679 118.700 0.454 0.000 2.272 199 N HA -0.166 4.574 4.740 -0.000 0.000 0.185 199 N C 0.887 176.581 175.510 0.305 0.000 1.014 199 N CA 1.086 54.417 53.050 0.468 0.000 0.870 199 N CB -0.606 38.141 38.487 0.433 0.000 0.975 199 N HN 0.682 nan 8.380 nan 0.000 0.433 200 N N 0.298 119.125 118.700 0.211 0.000 2.135 200 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 200 N C 1.696 177.268 175.510 0.103 0.000 1.027 200 N CA 2.057 55.199 53.050 0.154 0.000 0.849 200 N CB -0.419 38.143 38.487 0.124 0.000 1.002 200 N HN 0.313 nan 8.380 nan 0.000 0.425 201 T N -2.833 111.772 114.554 0.085 0.000 2.942 201 T HA 0.161 4.511 4.350 -0.000 0.000 0.265 201 T C 1.854 176.531 174.700 -0.038 0.000 1.062 201 T CA 0.933 63.064 62.100 0.052 0.000 1.139 201 T CB -0.524 68.395 68.868 0.085 0.000 0.883 201 T HN 0.209 nan 8.240 nan 0.000 0.468 202 A N 0.582 123.283 122.820 -0.198 0.000 2.067 202 A HA 0.406 4.726 4.320 -0.000 0.000 0.217 202 A C 0.272 177.410 177.584 -0.743 0.000 1.156 202 A CA 0.122 51.826 52.037 -0.554 0.000 0.683 202 A CB -0.407 18.046 19.000 -0.912 0.000 0.808 202 A HN 0.527 nan 8.150 nan 0.000 0.455 203 F N -0.531 119.472 119.950 0.088 0.000 2.449 203 F HA 0.671 5.198 4.527 0.000 0.000 0.342 203 F C 0.269 176.100 175.800 0.052 0.000 1.127 203 F CA -1.488 56.549 58.000 0.062 0.000 0.975 203 F CB 1.424 40.442 39.000 0.029 0.000 1.146 203 F HN 0.082 nan 8.300 nan 0.000 0.444 204 A N 2.094 125.027 122.820 0.188 0.000 2.318 204 A HA 0.872 5.192 4.320 -0.000 0.000 0.324 204 A C -0.147 177.494 177.584 0.094 0.000 1.170 204 A CA -0.566 51.536 52.037 0.109 0.000 0.810 204 A CB 0.650 19.681 19.000 0.052 0.000 1.198 204 A HN 0.943 nan 8.150 nan 0.000 0.484 205 A N 1.666 124.529 122.820 0.072 0.000 2.346 205 A HA 0.531 4.851 4.320 -0.000 0.000 0.252 205 A C 0.438 178.039 177.584 0.028 0.000 1.089 205 A CA -0.291 51.774 52.037 0.045 0.000 0.797 205 A CB -0.023 19.002 19.000 0.042 0.000 1.047 205 A HN 1.206 nan 8.150 nan 0.000 0.494 206 V N 1.072 120.993 119.914 0.011 0.000 2.694 206 V HA 0.357 4.477 4.120 -0.000 0.000 0.306 206 V C 1.722 177.821 176.094 0.008 0.000 1.054 206 V CA 1.862 64.165 62.300 0.005 0.000 1.161 206 V CB 0.062 31.882 31.823 -0.006 0.000 0.916 206 V HN 1.974 nan 8.190 nan 0.000 0.490 207 G N 3.216 112.019 108.800 0.006 0.000 2.234 207 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.260 207 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.260 207 G C 0.430 175.334 174.900 0.008 0.000 0.987 207 G CA 0.340 45.442 45.100 0.003 0.000 0.625 207 G HN 1.527 nan 8.290 nan 0.000 0.532 208 A N -0.210 122.621 122.820 0.017 0.000 2.271 208 A HA 0.647 4.967 4.320 -0.000 0.000 0.288 208 A C 0.525 178.125 177.584 0.027 0.000 1.094 208 A CA 0.126 52.177 52.037 0.023 0.000 0.828 208 A CB 0.377 19.398 19.000 0.034 0.000 1.091 208 A HN 0.531 nan 8.150 nan 0.000 0.493 209 N N 1.229 119.949 118.700 0.033 0.000 2.431 209 N HA 0.129 4.869 4.740 -0.000 0.000 0.265 209 N C -1.682 173.848 175.510 0.034 0.000 1.184 209 N CA -1.451 51.633 53.050 0.057 0.000 0.943 209 N CB 0.982 39.504 38.487 0.059 0.000 1.080 209 N HN 0.346 nan 8.380 nan 0.000 0.477 210 P HA -0.035 nan 4.420 nan 0.000 0.249 210 P C 1.551 178.672 177.300 -0.298 0.000 1.229 210 P CA -0.088 62.936 63.100 -0.128 0.000 0.788 210 P CB 0.456 32.055 31.700 -0.168 0.000 1.072 211 L N 1.560 122.624 121.223 -0.266 0.000 2.010 211 L HA -0.202 4.138 4.340 -0.000 0.000 0.219 211 L C 1.714 178.395 176.870 -0.316 0.000 1.077 211 L CA 2.194 56.767 54.840 -0.444 0.000 0.773 211 L CB -1.036 40.986 42.059 -0.062 0.000 0.892 211 L HN -0.056 nan 8.230 nan 0.000 0.436 212 E N -0.672 119.490 120.200 -0.063 0.000 2.481 212 E HA 0.312 4.662 4.350 -0.000 0.000 0.198 212 E C 0.477 177.104 176.600 0.044 0.000 1.027 212 E CA 0.171 56.620 56.400 0.081 0.000 0.900 212 E CB 0.214 30.003 29.700 0.149 0.000 0.993 212 E HN 0.587 nan 8.360 nan 0.000 0.482 213 A N 0.589 123.384 122.820 -0.042 0.000 2.271 213 A HA 0.396 4.716 4.320 -0.000 0.000 0.288 213 A C 0.782 178.321 177.584 -0.076 0.000 1.094 213 A CA -0.357 51.646 52.037 -0.056 0.000 0.828 213 A CB 0.487 19.458 19.000 -0.048 0.000 1.091 213 A HN 0.123 nan 8.150 nan 0.000 0.493 214 I N -1.386 119.125 120.570 -0.099 0.000 3.039 214 I HA 0.117 4.287 4.170 -0.000 0.000 0.270 214 I C -0.395 175.515 176.117 -0.346 0.000 1.150 214 I CA 0.655 61.858 61.300 -0.162 0.000 1.448 214 I CB 0.009 37.964 38.000 -0.074 0.000 1.197 214 I HN 0.581 nan 8.210 nan 0.000 0.450 215 Y N 0.429 120.752 120.300 0.039 0.000 2.499 215 Y HA 0.564 5.114 4.550 -0.000 0.000 0.347 215 Y C -0.269 175.693 175.900 0.102 0.000 0.987 215 Y CA -0.795 57.368 58.100 0.104 0.000 1.044 215 Y CB 1.722 40.306 38.460 0.206 0.000 1.245 215 Y HN -0.065 nan 8.280 nan 0.000 0.461 216 Q N 1.527 121.448 119.800 0.203 0.000 2.331 216 Q HA 0.762 5.102 4.340 -0.000 0.000 0.272 216 Q C -1.012 175.042 176.000 0.090 0.000 1.062 216 Q CA -0.635 55.239 55.803 0.118 0.000 0.806 216 Q CB 2.548 31.310 28.738 0.040 0.000 1.312 216 Q HN 0.968 nan 8.270 nan 0.000 0.431 217 G N 0.480 109.310 108.800 0.049 0.000 2.316 217 G HA2 0.382 4.342 3.960 -0.000 0.000 0.296 217 G HA3 0.382 4.342 3.960 -0.000 0.000 0.296 217 G C -0.374 174.492 174.900 -0.057 0.000 1.399 217 G CA -0.136 44.962 45.100 -0.003 0.000 0.833 217 G HN 0.679 nan 8.290 nan 0.000 0.565 218 A N -0.858 121.896 122.820 -0.109 0.000 2.178 218 A HA 0.355 4.675 4.320 -0.000 0.000 0.218 218 A C 2.151 179.502 177.584 -0.389 0.000 1.157 218 A CA 2.512 54.438 52.037 -0.185 0.000 0.689 218 A CB -0.366 18.529 19.000 -0.175 0.000 0.787 218 A HN 1.912 nan 8.150 nan 0.000 0.465 219 G N -1.711 106.868 108.800 -0.369 0.000 3.189 219 G HA2 0.336 4.296 3.960 -0.000 0.000 0.225 219 G HA3 0.336 4.296 3.960 -0.000 0.000 0.225 219 G C 1.306 176.109 174.900 -0.161 0.000 1.159 219 G CA 0.834 45.664 45.100 -0.450 0.000 0.763 219 G HN 0.582 nan 8.290 nan 0.000 0.549 220 A N 1.542 124.304 122.820 -0.097 0.000 1.892 220 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 220 A C 2.769 180.340 177.584 -0.021 0.000 1.188 220 A CA 2.345 54.365 52.037 -0.027 0.000 0.631 220 A CB -0.777 18.271 19.000 0.080 0.000 0.822 220 A HN 0.830 nan 8.150 nan 0.000 0.447 221 A N -0.727 122.112 122.820 0.033 0.000 2.024 221 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 221 A C 1.371 178.962 177.584 0.013 0.000 1.164 221 A CA 1.798 53.866 52.037 0.052 0.000 0.643 221 A CB -0.359 18.687 19.000 0.077 0.000 0.806 221 A HN 0.491 nan 8.150 nan 0.000 0.451 222 D N -1.211 119.187 120.400 -0.002 0.000 2.388 222 D HA 0.185 4.825 4.640 -0.000 0.000 0.221 222 D C -0.386 175.800 176.300 -0.190 0.000 1.133 222 D CA -0.028 53.939 54.000 -0.055 0.000 0.831 222 D CB -0.127 40.670 40.800 -0.005 0.000 0.962 222 D HN 0.283 nan 8.370 nan 0.000 0.502 223 C N 1.149 120.216 119.300 -0.389 0.000 2.401 223 C HA 0.473 4.933 4.460 -0.000 0.000 0.365 223 C C 0.606 175.168 174.990 -0.713 0.000 1.250 223 C CA -0.473 58.070 59.018 -0.792 0.000 2.131 223 C CB 0.805 27.581 27.740 -1.607 0.000 2.445 223 C HN 0.205 nan 8.230 nan 0.000 0.550 224 E N 0.620 120.520 120.200 -0.500 0.000 2.343 224 E HA 0.374 4.724 4.350 -0.000 0.000 0.278 224 E C -1.411 175.204 176.600 0.025 0.000 0.910 224 E CA -0.539 55.814 56.400 -0.078 0.000 0.757 224 E CB 1.511 31.214 29.700 0.004 0.000 1.218 224 E HN 0.443 nan 8.360 nan 0.000 0.435 225 F N 1.786 121.886 119.950 0.250 0.000 2.459 225 F HA 0.064 4.591 4.527 -0.000 0.000 0.346 225 F C 1.799 177.637 175.800 0.064 0.000 1.128 225 F CA 0.342 58.445 58.000 0.172 0.000 1.268 225 F CB 0.715 39.800 39.000 0.141 0.000 1.161 225 F HN 0.492 nan 8.300 nan 0.000 0.583 226 E N 1.115 121.449 120.200 0.223 0.000 2.201 226 E HA 0.040 4.390 4.350 -0.000 0.000 0.193 226 E C -0.156 176.481 176.600 0.062 0.000 0.957 226 E CA 0.588 57.050 56.400 0.103 0.000 0.858 226 E CB 0.329 30.059 29.700 0.049 0.000 0.816 226 E HN 0.813 nan 8.360 nan 0.000 0.475 227 E N -0.559 119.671 120.200 0.049 0.000 2.403 227 E HA 0.500 4.850 4.350 -0.000 0.000 0.280 227 E C -1.152 175.291 176.600 -0.262 0.000 1.101 227 E CA -0.527 55.786 56.400 -0.144 0.000 0.856 227 E CB 0.926 30.538 29.700 -0.147 0.000 1.303 227 E HN -0.132 nan 8.360 nan 0.000 0.441 228 I N 0.889 121.050 120.570 -0.681 0.000 2.686 228 I HA 0.511 4.681 4.170 -0.000 0.000 0.295 228 I C -0.965 174.616 176.117 -0.893 0.000 1.114 228 I CA -0.857 59.968 61.300 -0.791 0.000 1.038 228 I CB 2.408 39.712 38.000 -1.159 0.000 1.238 228 I HN 0.535 nan 8.210 nan 0.000 0.420 229 S N 3.586 118.991 115.700 -0.492 0.000 2.548 229 S HA 0.725 5.195 4.470 -0.000 0.000 0.286 229 S C -1.512 172.980 174.600 -0.180 0.000 1.098 229 S CA -0.585 57.398 58.200 -0.361 0.000 0.930 229 S CB 1.972 65.031 63.200 -0.235 0.000 1.070 229 S HN 0.515 nan 8.310 nan 0.000 0.480 230 Y N -1.082 119.123 120.300 -0.159 0.000 2.553 230 Y HA 0.861 5.411 4.550 -0.000 0.000 0.347 230 Y C -0.904 174.969 175.900 -0.045 0.000 1.019 230 Y CA -0.890 57.181 58.100 -0.048 0.000 1.032 230 Y CB 1.147 39.656 38.460 0.083 0.000 1.284 230 Y HN 0.421 nan 8.280 nan 0.000 0.466 231 T N 3.026 117.710 114.554 0.216 0.000 2.937 231 T HA 0.510 4.860 4.350 -0.000 0.000 0.297 231 T C -1.426 173.369 174.700 0.159 0.000 0.991 231 T CA -0.643 61.501 62.100 0.073 0.000 0.990 231 T CB 1.397 70.246 68.868 -0.030 0.000 0.991 231 T HN 0.623 nan 8.240 nan 0.000 0.440 232 V N 4.233 124.218 119.914 0.119 0.000 2.394 232 V HA 0.472 4.592 4.120 -0.000 0.000 0.282 232 V C -1.089 175.035 176.094 0.050 0.000 1.031 232 V CA -0.733 61.663 62.300 0.159 0.000 0.881 232 V CB 0.721 32.631 31.823 0.145 0.000 0.982 232 V HN 0.802 nan 8.190 nan 0.000 0.451 233 Y N 3.008 123.489 120.300 0.303 0.000 2.352 233 Y HA 0.503 5.053 4.550 -0.000 0.000 0.339 233 Y C 0.300 176.395 175.900 0.326 0.000 0.992 233 Y CA -0.364 57.909 58.100 0.290 0.000 1.100 233 Y CB 1.698 40.322 38.460 0.272 0.000 1.192 233 Y HN 0.559 nan 8.280 nan 0.000 0.458 234 Q N 2.089 122.151 119.800 0.437 0.000 2.290 234 Q HA 0.444 4.784 4.340 -0.000 0.000 0.259 234 Q C -0.923 175.225 176.000 0.248 0.000 0.941 234 Q CA -0.558 55.408 55.803 0.272 0.000 0.912 234 Q CB 1.330 30.270 28.738 0.337 0.000 1.244 234 Q HN 0.662 nan 8.270 nan 0.000 0.441 235 S N 4.197 119.940 115.700 0.071 0.000 2.442 235 S HA 0.625 5.095 4.470 -0.000 0.000 0.297 235 S C -1.391 173.270 174.600 0.101 0.000 1.131 235 S CA -0.356 57.912 58.200 0.112 0.000 1.092 235 S CB 0.221 63.595 63.200 0.291 0.000 0.998 235 S HN 0.559 nan 8.310 nan 0.000 0.478 236 Y N 2.092 122.380 120.300 -0.021 0.000 2.705 236 Y HA 0.712 5.262 4.550 -0.000 0.000 0.332 236 Y C -1.883 174.003 175.900 -0.023 0.000 1.221 236 Y CA -1.560 56.516 58.100 -0.039 0.000 1.059 236 Y CB 0.820 39.258 38.460 -0.037 0.000 1.298 236 Y HN 0.404 nan 8.280 nan 0.000 0.459 237 L N 2.398 123.711 121.223 0.150 0.000 2.313 237 L HA 0.485 4.825 4.340 -0.000 0.000 0.283 237 L C -0.945 176.027 176.870 0.171 0.000 1.013 237 L CA -0.556 54.314 54.840 0.049 0.000 0.816 237 L CB 1.443 43.508 42.059 0.010 0.000 1.236 237 L HN 0.667 nan 8.230 nan 0.000 0.419 238 D N 1.607 122.089 120.400 0.136 0.000 2.442 238 D HA 0.250 4.890 4.640 -0.000 0.000 0.254 238 D C -0.338 176.022 176.300 0.100 0.000 1.069 238 D CA 0.037 54.145 54.000 0.181 0.000 1.017 238 D CB 1.175 42.122 40.800 0.245 0.000 1.172 238 D HN 0.304 nan 8.370 nan 0.000 0.561 239 Q N 0.135 119.985 119.800 0.084 0.000 2.459 239 Q HA -0.176 4.164 4.340 -0.000 0.000 0.322 239 Q C -0.625 175.391 176.000 0.027 0.000 1.427 239 Q CA 0.385 56.228 55.803 0.065 0.000 0.861 239 Q CB -1.741 27.044 28.738 0.079 0.000 1.137 239 Q HN 0.460 nan 8.270 nan 0.000 0.394 240 L N 2.153 123.342 121.223 -0.058 0.000 2.499 240 L HA 0.138 4.478 4.340 -0.000 0.000 0.273 240 L C -1.161 175.700 176.870 -0.016 0.000 1.195 240 L CA -1.288 53.465 54.840 -0.145 0.000 0.882 240 L CB -0.095 41.662 42.059 -0.503 0.000 1.133 240 L HN 0.020 nan 8.230 nan 0.000 0.483 241 P HA 0.059 nan 4.420 nan 0.000 0.268 241 P C -0.755 176.653 177.300 0.179 0.000 1.204 241 P CA -0.068 63.086 63.100 0.089 0.000 0.768 241 P CB 1.180 32.913 31.700 0.056 0.000 0.842 242 V N 3.078 123.098 119.914 0.177 0.000 2.581 242 V HA 0.738 4.858 4.120 -0.000 0.000 0.303 242 V C 0.924 177.072 176.094 0.090 0.000 1.041 242 V CA -0.063 62.343 62.300 0.176 0.000 0.907 242 V CB 1.651 33.556 31.823 0.135 0.000 0.994 242 V HN 0.893 nan 8.190 nan 0.000 0.442 243 G N 1.949 110.790 108.800 0.068 0.000 3.247 243 G HA2 0.574 4.534 3.960 -0.000 0.000 0.226 243 G HA3 0.574 4.534 3.960 -0.000 0.000 0.226 243 G C -0.195 174.718 174.900 0.021 0.000 1.220 243 G CA 0.223 45.348 45.100 0.042 0.000 0.875 243 G HN 0.772 nan 8.290 nan 0.000 0.606 244 Q N -1.446 118.364 119.800 0.017 0.000 3.184 244 Q HA 0.512 4.852 4.340 -0.000 0.000 0.288 244 Q C 0.468 176.472 176.000 0.005 0.000 1.412 244 Q CA 0.823 56.630 55.803 0.008 0.000 0.991 244 Q CB -1.361 27.381 28.738 0.008 0.000 1.688 244 Q HN 2.150 nan 8.270 nan 0.000 0.554 245 N N -1.820 116.879 118.700 -0.001 0.000 3.383 245 N HA 0.455 5.195 4.740 -0.000 0.000 0.149 245 N C 1.146 176.646 175.510 -0.016 0.000 1.122 245 N CA 0.813 53.860 53.050 -0.005 0.000 2.933 245 N CB -1.078 37.414 38.487 0.008 0.000 1.193 245 N HN 2.030 nan 8.380 nan 0.000 0.838 246 G N -0.400 108.380 108.800 -0.033 0.000 2.508 246 G HA2 0.032 3.992 3.960 -0.000 0.000 0.220 246 G HA3 0.032 3.992 3.960 -0.000 0.000 0.220 246 G C -0.526 174.378 174.900 0.007 0.000 1.287 246 G CA -0.116 44.926 45.100 -0.095 0.000 0.916 246 G HN 1.193 nan 8.290 nan 0.000 0.574 247 Y N 0.622 120.932 120.300 0.017 0.000 2.717 247 Y HA 0.354 4.904 4.550 -0.000 0.000 0.330 247 Y C 1.618 177.528 175.900 0.017 0.000 1.217 247 Y CA -0.231 57.881 58.100 0.020 0.000 1.506 247 Y CB 0.027 38.501 38.460 0.023 0.000 1.268 247 Y HN 0.432 nan 8.280 nan 0.000 0.561 248 I N 6.137 126.824 120.570 0.195 0.000 2.322 248 I HA 0.162 4.332 4.170 -0.000 0.000 0.292 248 I C -0.491 175.672 176.117 0.077 0.000 1.060 248 I CA 0.161 61.522 61.300 0.102 0.000 1.309 248 I CB -0.018 38.025 38.000 0.072 0.000 1.415 248 I HN 0.315 nan 8.210 nan 0.000 0.492 249 L N 8.706 129.969 121.223 0.067 0.000 2.401 249 L HA 0.499 4.839 4.340 -0.000 0.000 0.266 249 L C -2.412 174.473 176.870 0.024 0.000 0.991 249 L CA -1.878 52.987 54.840 0.042 0.000 0.818 249 L CB 2.444 44.539 42.059 0.060 0.000 1.321 249 L HN 0.348 nan 8.230 nan 0.000 0.413 250 P HA 0.157 nan 4.420 nan 0.000 0.268 250 P C 0.725 178.022 177.300 -0.005 0.000 1.541 250 P CA -0.228 62.870 63.100 -0.004 0.000 1.093 250 P CB 0.628 32.319 31.700 -0.015 0.000 1.551 251 L N 2.664 123.887 121.223 0.000 0.000 2.079 251 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 251 L C 2.397 179.258 176.870 -0.014 0.000 1.081 251 L CA 1.452 56.293 54.840 0.002 0.000 0.752 251 L CB -0.569 41.494 42.059 0.007 0.000 0.896 251 L HN 0.270 nan 8.230 nan 0.000 0.433 252 I N -0.506 120.045 120.570 -0.032 0.000 2.286 252 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 252 I C 2.093 178.163 176.117 -0.079 0.000 1.104 252 I CA 0.985 62.251 61.300 -0.056 0.000 1.397 252 I CB -0.419 37.538 38.000 -0.071 0.000 1.072 252 I HN 0.203 nan 8.210 nan 0.000 0.417 253 D N 1.311 121.665 120.400 -0.078 0.000 2.106 253 D HA -0.168 4.472 4.640 -0.000 0.000 0.191 253 D C 2.177 178.449 176.300 -0.047 0.000 0.997 253 D CA 1.449 55.395 54.000 -0.089 0.000 0.834 253 D CB -0.355 40.409 40.800 -0.060 0.000 0.956 253 D HN 0.272 nan 8.370 nan 0.000 0.448 254 L N 0.305 121.521 121.223 -0.012 0.000 2.551 254 L HA -0.006 4.334 4.340 -0.000 0.000 0.228 254 L C 1.514 178.404 176.870 0.034 0.000 1.153 254 L CA 0.689 55.543 54.840 0.023 0.000 0.851 254 L CB -0.209 41.869 42.059 0.031 0.000 0.959 254 L HN 0.027 nan 8.230 nan 0.000 0.451 255 S N -3.214 112.489 115.700 0.005 0.000 2.663 255 S HA 0.180 4.650 4.470 -0.000 0.000 0.243 255 S C 0.499 175.089 174.600 -0.016 0.000 1.009 255 S CA -0.556 57.649 58.200 0.008 0.000 0.988 255 S CB 0.173 63.376 63.200 0.004 0.000 0.896 255 S HN 0.084 nan 8.310 nan 0.000 0.502 256 T N 2.843 117.375 114.554 -0.037 0.000 2.855 256 T HA 0.596 4.946 4.350 -0.000 0.000 0.281 256 T C -0.552 174.131 174.700 -0.028 0.000 1.007 256 T CA -0.600 61.458 62.100 -0.070 0.000 1.009 256 T CB 1.338 70.091 68.868 -0.192 0.000 0.983 256 T HN 0.252 nan 8.240 nan 0.000 0.455 257 L N 3.009 124.214 121.223 -0.029 0.000 2.295 257 L HA 0.496 4.836 4.340 -0.000 0.000 0.285 257 L C -0.994 175.955 176.870 0.131 0.000 1.035 257 L CA -1.125 53.680 54.840 -0.059 0.000 0.806 257 L CB 0.826 42.736 42.059 -0.249 0.000 1.214 257 L HN 0.625 nan 8.230 nan 0.000 0.426 258 Y N 4.176 124.522 120.300 0.077 0.000 2.388 258 Y HA 0.487 5.037 4.550 -0.000 0.000 0.328 258 Y C -0.890 174.961 175.900 -0.083 0.000 0.963 258 Y CA -1.152 57.049 58.100 0.167 0.000 1.240 258 Y CB 0.660 39.349 38.460 0.382 0.000 1.118 258 Y HN 0.532 nan 8.280 nan 0.000 0.484 259 N N 4.993 123.259 118.700 -0.723 0.000 2.312 259 N HA 0.556 5.296 4.740 -0.000 0.000 0.296 259 N C -1.912 173.088 175.510 -0.850 0.000 1.193 259 N CA -0.624 51.931 53.050 -0.826 0.000 0.773 259 N CB 2.285 40.282 38.487 -0.815 0.000 1.435 259 N HN 0.479 nan 8.380 nan 0.000 0.484 260 L N 0.697 121.620 121.223 -0.500 0.000 2.362 260 L HA 0.524 4.864 4.340 -0.000 0.000 0.271 260 L C 0.021 176.875 176.870 -0.028 0.000 1.002 260 L CA -0.220 54.494 54.840 -0.209 0.000 0.818 260 L CB 1.450 43.345 42.059 -0.273 0.000 1.298 260 L HN 0.481 nan 8.230 nan 0.000 0.420 261 E N 1.947 122.275 120.200 0.212 0.000 2.412 261 E HA 0.481 4.831 4.350 -0.000 0.000 0.279 261 E C -1.533 175.166 176.600 0.164 0.000 0.984 261 E CA -0.916 55.605 56.400 0.203 0.000 0.788 261 E CB 2.948 32.834 29.700 0.311 0.000 1.277 261 E HN 0.642 nan 8.360 nan 0.000 0.455 262 N N -0.127 118.603 118.700 0.051 0.000 2.357 262 N HA 0.538 5.278 4.740 -0.000 0.000 0.284 262 N C -1.277 174.265 175.510 0.053 0.000 1.236 262 N CA -0.604 52.406 53.050 -0.066 0.000 0.774 262 N CB 2.033 40.356 38.487 -0.273 0.000 1.534 262 N HN 0.483 nan 8.380 nan 0.000 0.478 263 S N -1.290 114.451 115.700 0.068 0.000 2.625 263 S HA 0.873 5.343 4.470 -0.000 0.000 0.271 263 S C -1.459 173.212 174.600 0.118 0.000 1.161 263 S CA -0.969 57.298 58.200 0.112 0.000 0.820 263 S CB 1.228 64.519 63.200 0.151 0.000 1.137 263 S HN 1.035 nan 8.310 nan 0.000 0.470 264 A N 0.934 123.828 122.820 0.123 0.000 2.342 264 A HA 0.817 5.137 4.320 -0.000 0.000 0.323 264 A C -1.003 176.659 177.584 0.131 0.000 1.125 264 A CA -0.678 51.438 52.037 0.132 0.000 0.785 264 A CB 1.245 20.323 19.000 0.131 0.000 1.221 264 A HN 0.620 nan 8.150 nan 0.000 0.463 265 Q N 0.301 120.196 119.800 0.159 0.000 2.356 265 Q HA 0.725 5.065 4.340 -0.000 0.000 0.270 265 Q C -0.602 175.541 176.000 0.237 0.000 1.058 265 Q CA -0.436 55.506 55.803 0.232 0.000 0.802 265 Q CB 2.229 31.154 28.738 0.313 0.000 1.303 265 Q HN 0.985 nan 8.270 nan 0.000 0.444 266 A N -0.261 122.703 122.820 0.241 0.000 2.435 266 A HA 0.913 5.233 4.320 -0.000 0.000 0.296 266 A C 0.290 177.977 177.584 0.170 0.000 1.147 266 A CA -0.171 51.916 52.037 0.083 0.000 0.775 266 A CB 1.557 20.585 19.000 0.048 0.000 1.340 266 A HN 0.975 nan 8.150 nan 0.000 0.427 267 G N -0.815 107.970 108.800 -0.025 0.000 2.157 267 G HA2 0.030 3.990 3.960 -0.000 0.000 0.118 267 G HA3 0.030 3.990 3.960 -0.000 0.000 0.118 267 G C -0.480 174.390 174.900 -0.050 0.000 1.032 267 G CA -0.121 45.033 45.100 0.091 0.000 0.697 267 G HN 0.746 nan 8.290 nan 0.000 0.495 268 L N 1.869 122.843 121.223 -0.415 0.000 2.371 268 L HA 0.757 5.097 4.340 -0.000 0.000 0.272 268 L C 0.908 177.678 176.870 -0.166 0.000 1.124 268 L CA 0.419 54.993 54.840 -0.443 0.000 0.816 268 L CB 1.664 43.337 42.059 -0.643 0.000 1.129 268 L HN 0.414 nan 8.230 nan 0.000 0.448 269 T N 0.233 114.726 114.554 -0.102 0.000 2.933 269 T HA 0.542 4.892 4.350 -0.000 0.000 0.305 269 T C -2.841 171.822 174.700 -0.062 0.000 1.092 269 T CA -2.328 59.738 62.100 -0.057 0.000 1.008 269 T CB 1.827 70.682 68.868 -0.022 0.000 1.102 269 T HN 0.144 nan 8.240 nan 0.000 0.469 270 P HA 0.129 nan 4.420 nan 0.000 0.261 270 P C 0.257 177.525 177.300 -0.055 0.000 1.173 270 P CA 0.747 63.817 63.100 -0.051 0.000 0.760 270 P CB -0.170 31.511 31.700 -0.033 0.000 0.783 271 N N -1.168 117.485 118.700 -0.079 0.000 2.778 271 N HA -0.156 4.584 4.740 -0.000 0.000 0.249 271 N C -0.676 174.792 175.510 -0.070 0.000 1.069 271 N CA 0.202 53.205 53.050 -0.078 0.000 0.831 271 N CB -1.303 37.162 38.487 -0.038 0.000 1.142 271 N HN 0.135 nan 8.380 nan 0.000 0.573 272 V N 0.814 120.685 119.914 -0.072 0.000 2.513 272 V HA 0.249 4.369 4.120 -0.000 0.000 0.299 272 V C 0.023 176.085 176.094 -0.053 0.000 1.035 272 V CA -0.680 61.596 62.300 -0.040 0.000 0.889 272 V CB 1.780 33.598 31.823 -0.008 0.000 0.988 272 V HN 0.014 nan 8.190 nan 0.000 0.440 273 D N 3.282 123.664 120.400 -0.030 0.000 2.434 273 D HA 0.135 4.775 4.640 -0.000 0.000 0.252 273 D C -0.559 175.758 176.300 0.028 0.000 1.185 273 D CA 0.434 54.417 54.000 -0.029 0.000 0.886 273 D CB 0.408 41.216 40.800 0.013 0.000 1.148 273 D HN 0.350 nan 8.370 nan 0.000 0.483 274 F N 3.678 123.536 119.950 -0.154 0.000 2.385 274 F HA 0.315 4.842 4.527 0.000 0.000 0.360 274 F C -0.670 175.071 175.800 -0.098 0.000 1.122 274 F CA -0.788 57.135 58.000 -0.128 0.000 1.090 274 F CB 0.759 39.654 39.000 -0.175 0.000 1.150 274 F HN -0.003 nan 8.300 nan 0.000 0.472 275 V N 7.033 126.677 119.914 -0.451 0.000 2.417 275 V HA 0.379 4.499 4.120 -0.000 0.000 0.291 275 V C -0.574 175.253 176.094 -0.444 0.000 1.024 275 V CA -0.874 61.230 62.300 -0.327 0.000 0.861 275 V CB 1.460 33.168 31.823 -0.191 0.000 0.985 275 V HN 0.487 nan 8.190 nan 0.000 0.436 276 V N 5.627 125.379 119.914 -0.270 0.000 2.311 276 V HA 0.300 4.420 4.120 -0.000 0.000 0.275 276 V C 0.246 176.208 176.094 -0.220 0.000 1.022 276 V CA -0.616 61.539 62.300 -0.242 0.000 0.830 276 V CB 1.032 32.780 31.823 -0.124 0.000 1.012 276 V HN 0.930 nan 8.190 nan 0.000 0.452 277 Q N 3.274 122.957 119.800 -0.196 0.000 2.364 277 Q HA 0.219 4.559 4.340 -0.000 0.000 0.267 277 Q C -0.959 174.892 176.000 -0.248 0.000 0.999 277 Q CA -0.037 55.676 55.803 -0.151 0.000 0.886 277 Q CB 0.803 29.482 28.738 -0.098 0.000 1.243 277 Q HN 0.658 nan 8.270 nan 0.000 0.415 278 Y N 0.961 121.149 120.300 -0.188 0.000 2.573 278 Y HA 0.095 4.645 4.550 -0.000 0.000 0.346 278 Y C 1.051 176.827 175.900 -0.207 0.000 1.198 278 Y CA -0.238 57.624 58.100 -0.396 0.000 1.627 278 Y CB 0.091 38.236 38.460 -0.524 0.000 1.457 278 Y HN 0.809 nan 8.280 nan 0.000 0.483 279 A N 2.303 125.048 122.820 -0.125 0.000 2.067 279 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 279 A C 1.529 179.029 177.584 -0.141 0.000 1.158 279 A CA 1.425 53.399 52.037 -0.104 0.000 0.661 279 A CB -0.928 18.006 19.000 -0.110 0.000 0.801 279 A HN 0.732 nan 8.150 nan 0.000 0.452 280 N N -1.249 117.332 118.700 -0.198 0.000 2.502 280 N HA 0.547 5.287 4.740 -0.000 0.000 0.280 280 N C -0.215 175.119 175.510 -0.293 0.000 1.223 280 N CA -0.392 52.359 53.050 -0.499 0.000 0.966 280 N CB 0.311 37.913 38.487 -1.475 0.000 1.203 280 N HN 0.014 nan 8.380 nan 0.000 0.565 281 L N 1.148 122.170 121.223 -0.334 0.000 2.928 281 L HA 0.346 4.686 4.340 -0.000 0.000 0.236 281 L C -0.682 176.292 176.870 0.173 0.000 1.290 281 L CA -0.501 54.317 54.840 -0.036 0.000 1.099 281 L CB -1.626 40.426 42.059 -0.011 0.000 1.437 281 L HN 0.585 nan 8.230 nan 0.000 0.493 282 Y N -0.227 120.043 120.300 -0.050 0.000 2.295 282 Y HA 0.410 4.960 4.550 -0.000 0.000 0.331 282 Y C 0.898 176.750 175.900 -0.081 0.000 1.311 282 Y CA -1.276 56.655 58.100 -0.282 0.000 1.430 282 Y CB 0.436 38.246 38.460 -1.084 0.000 1.339 282 Y HN 0.034 nan 8.280 nan 0.000 0.552 283 R N 1.172 121.733 120.500 0.101 0.000 2.278 283 R HA 0.272 4.612 4.340 -0.000 0.000 0.322 283 R C -1.718 174.645 176.300 0.105 0.000 1.058 283 R CA -0.413 55.751 56.100 0.107 0.000 0.991 283 R CB -0.130 30.176 30.300 0.011 0.000 1.140 283 R HN 0.450 nan 8.270 nan 0.000 0.518 284 Y N 3.225 123.646 120.300 0.201 0.000 2.531 284 Y HA 0.022 4.572 4.550 -0.000 0.000 0.347 284 Y C 1.326 177.306 175.900 0.133 0.000 1.024 284 Y CA -0.229 58.010 58.100 0.231 0.000 1.306 284 Y CB 0.468 39.078 38.460 0.250 0.000 1.149 284 Y HN 0.482 nan 8.280 nan 0.000 0.527 285 L N 1.925 123.278 121.223 0.216 0.000 2.131 285 L HA 0.006 4.346 4.340 -0.000 0.000 0.206 285 L C 0.797 177.788 176.870 0.201 0.000 1.087 285 L CA 0.707 55.611 54.840 0.107 0.000 0.767 285 L CB -0.130 41.902 42.059 -0.045 0.000 0.917 285 L HN 0.630 nan 8.230 nan 0.000 0.441 286 S N -2.093 113.790 115.700 0.306 0.000 2.570 286 S HA 0.596 5.066 4.470 -0.000 0.000 0.270 286 S C -0.627 174.186 174.600 0.354 0.000 1.149 286 S CA -0.709 57.647 58.200 0.260 0.000 0.837 286 S CB 2.322 65.720 63.200 0.330 0.000 1.124 286 S HN -0.075 nan 8.310 nan 0.000 0.465 287 T N 1.987 116.664 114.554 0.206 0.000 2.921 287 T HA 0.600 4.950 4.350 -0.000 0.000 0.297 287 T C -0.922 173.769 174.700 -0.014 0.000 1.013 287 T CA -0.420 61.747 62.100 0.112 0.000 0.990 287 T CB 0.880 69.838 68.868 0.149 0.000 1.023 287 T HN 0.661 nan 8.240 nan 0.000 0.447 288 I N 2.301 122.802 120.570 -0.115 0.000 2.465 288 I HA 0.704 4.874 4.170 -0.000 0.000 0.291 288 I C -0.294 175.692 176.117 -0.218 0.000 1.014 288 I CA -1.002 60.269 61.300 -0.048 0.000 1.093 288 I CB 1.727 39.790 38.000 0.105 0.000 1.267 288 I HN 0.722 nan 8.210 nan 0.000 0.431 289 A N 6.458 129.195 122.820 -0.139 0.000 2.335 289 A HA 0.736 5.056 4.320 -0.000 0.000 0.304 289 A C -1.022 176.641 177.584 0.131 0.000 1.118 289 A CA -0.471 51.499 52.037 -0.112 0.000 0.757 289 A CB 1.297 20.150 19.000 -0.245 0.000 1.188 289 A HN 0.404 nan 8.150 nan 0.000 0.460 290 V N 3.438 123.443 119.914 0.152 0.000 2.347 290 V HA 0.297 4.417 4.120 -0.000 0.000 0.280 290 V C -0.634 175.635 176.094 0.293 0.000 1.021 290 V CA -0.396 62.036 62.300 0.219 0.000 0.847 290 V CB 1.133 33.042 31.823 0.142 0.000 0.990 290 V HN 0.778 nan 8.190 nan 0.000 0.444 291 F N 5.362 125.394 119.950 0.137 0.000 2.462 291 F HA 0.361 4.888 4.527 0.000 0.000 0.354 291 F C 0.448 176.113 175.800 -0.225 0.000 1.192 291 F CA -1.774 56.226 58.000 -0.001 0.000 1.173 291 F CB 0.170 39.201 39.000 0.051 0.000 1.402 291 F HN 0.601 nan 8.300 nan 0.000 0.595 292 D N 4.265 124.630 120.400 -0.058 0.000 2.435 292 D HA -0.022 4.618 4.640 -0.000 0.000 0.230 292 D C -0.106 175.871 176.300 -0.538 0.000 1.215 292 D CA 0.051 53.687 54.000 -0.606 0.000 0.947 292 D CB -0.305 40.379 40.800 -0.193 0.000 1.048 292 D HN 0.266 nan 8.370 nan 0.000 0.512 293 N N 2.830 120.974 118.700 -0.927 0.000 3.050 293 N HA 0.199 4.939 4.740 -0.000 0.000 0.289 293 N C 0.785 176.008 175.510 -0.478 0.000 1.209 293 N CA 0.453 53.015 53.050 -0.814 0.000 1.154 293 N CB -0.450 37.340 38.487 -1.161 0.000 1.444 293 N HN 0.618 nan 8.380 nan 0.000 0.529 294 G N 0.882 109.495 108.800 -0.312 0.000 2.273 294 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.280 294 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.280 294 G C 0.957 175.737 174.900 -0.200 0.000 1.047 294 G CA 0.518 45.498 45.100 -0.201 0.000 0.869 294 G HN 1.111 nan 8.290 nan 0.000 0.502 295 G N -2.392 106.246 108.800 -0.270 0.000 2.195 295 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.246 295 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.246 295 G C 0.443 175.236 174.900 -0.178 0.000 0.984 295 G CA 0.653 45.668 45.100 -0.141 0.000 0.633 295 G HN 1.727 nan 8.290 nan 0.000 0.525 296 S N 0.153 115.617 115.700 -0.394 0.000 2.489 296 S HA 0.765 5.235 4.470 -0.000 0.000 0.291 296 S C -0.816 173.408 174.600 -0.626 0.000 1.151 296 S CA -0.314 57.698 58.200 -0.314 0.000 1.082 296 S CB 0.870 63.910 63.200 -0.265 0.000 1.019 296 S HN 0.304 nan 8.310 nan 0.000 0.492 297 F N 2.960 122.802 119.950 -0.180 0.000 2.445 297 F HA 0.439 4.966 4.527 -0.000 0.000 0.348 297 F C 0.463 176.197 175.800 -0.110 0.000 1.125 297 F CA -0.854 57.048 58.000 -0.163 0.000 0.983 297 F CB 1.147 40.053 39.000 -0.156 0.000 1.198 297 F HN 0.386 nan 8.300 nan 0.000 0.436 298 N N 1.431 120.123 118.700 -0.014 0.000 2.430 298 N HA 0.500 5.240 4.740 -0.000 0.000 0.298 298 N C -0.451 175.121 175.510 0.103 0.000 1.130 298 N CA -0.684 52.379 53.050 0.021 0.000 0.894 298 N CB 2.218 40.679 38.487 -0.044 0.000 1.209 298 N HN 0.565 nan 8.380 nan 0.000 0.503 299 A N 0.621 123.501 122.820 0.099 0.000 3.063 299 A HA 0.461 4.781 4.320 -0.000 0.000 0.263 299 A C 1.349 179.041 177.584 0.180 0.000 1.736 299 A CA 0.324 52.440 52.037 0.132 0.000 1.408 299 A CB -1.412 17.645 19.000 0.096 0.000 1.108 299 A HN 0.909 nan 8.150 nan 0.000 0.621 300 G N 1.104 110.072 108.800 0.280 0.000 2.302 300 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.263 300 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.263 300 G C 1.366 176.346 174.900 0.133 0.000 0.995 300 G CA 1.563 46.816 45.100 0.256 0.000 0.622 300 G HN 1.587 nan 8.290 nan 0.000 0.538 301 T N -0.678 113.937 114.554 0.101 0.000 3.025 301 T HA 0.043 4.393 4.350 -0.000 0.000 0.270 301 T C 1.487 176.212 174.700 0.041 0.000 1.126 301 T CA 1.872 64.007 62.100 0.058 0.000 1.105 301 T CB -0.232 68.659 68.868 0.039 0.000 0.884 301 T HN 0.620 nan 8.240 nan 0.000 0.522 302 D N 0.287 120.721 120.400 0.057 0.000 2.368 302 D HA 0.250 4.890 4.640 -0.000 0.000 0.218 302 D C 0.183 176.557 176.300 0.124 0.000 1.112 302 D CA -0.494 53.546 54.000 0.066 0.000 0.834 302 D CB -0.265 40.533 40.800 -0.003 0.000 0.953 302 D HN 0.481 nan 8.370 nan 0.000 0.505 303 I N 0.483 121.083 120.570 0.051 0.000 2.545 303 I HA 0.219 4.389 4.170 -0.000 0.000 0.292 303 I C 0.595 176.654 176.117 -0.095 0.000 1.040 303 I CA -0.859 60.402 61.300 -0.065 0.000 1.068 303 I CB 2.156 40.059 38.000 -0.160 0.000 1.251 303 I HN -0.273 nan 8.210 nan 0.000 0.424 304 N N 3.802 122.394 118.700 -0.179 0.000 2.197 304 N HA 0.011 4.751 4.740 -0.000 0.000 0.184 304 N C -0.579 174.919 175.510 -0.020 0.000 1.030 304 N CA 1.373 54.355 53.050 -0.114 0.000 0.851 304 N CB 0.260 38.632 38.487 -0.192 0.000 1.003 304 N HN 0.622 nan 8.380 nan 0.000 0.430 305 Y N -1.848 118.374 120.300 -0.130 0.000 2.713 305 Y HA 0.651 5.201 4.550 -0.000 0.000 0.335 305 Y C -1.751 173.978 175.900 -0.285 0.000 1.222 305 Y CA -1.465 56.542 58.100 -0.154 0.000 1.061 305 Y CB 0.507 38.915 38.460 -0.086 0.000 1.314 305 Y HN -0.278 nan 8.280 nan 0.000 0.453 306 L N 1.624 122.798 121.223 -0.081 0.000 2.333 306 L HA 0.922 5.262 4.340 -0.000 0.000 0.263 306 L C -0.140 176.611 176.870 -0.197 0.000 1.014 306 L CA -0.539 54.014 54.840 -0.478 0.000 0.820 306 L CB 2.216 43.494 42.059 -1.303 0.000 1.352 306 L HN 0.894 nan 8.230 nan 0.000 0.421 307 S N -0.113 115.373 115.700 -0.356 0.000 2.636 307 S HA 0.561 5.031 4.470 -0.000 0.000 0.266 307 S C -2.070 172.405 174.600 -0.209 0.000 1.147 307 S CA -0.631 57.534 58.200 -0.058 0.000 0.815 307 S CB 1.564 64.754 63.200 -0.017 0.000 1.119 307 S HN 0.580 nan 8.310 nan 0.000 0.470 308 Q N 1.230 121.018 119.800 -0.021 0.000 2.340 308 Q HA 0.551 4.891 4.340 -0.000 0.000 0.268 308 Q C -0.928 175.060 176.000 -0.020 0.000 1.031 308 Q CA -0.618 55.194 55.803 0.015 0.000 0.804 308 Q CB 2.271 31.066 28.738 0.096 0.000 1.286 308 Q HN 0.566 nan 8.270 nan 0.000 0.448 309 R N 1.269 121.761 120.500 -0.014 0.000 2.744 309 R HA 0.585 4.925 4.340 -0.000 0.000 0.279 309 R C -1.157 175.115 176.300 -0.047 0.000 0.977 309 R CA -0.240 55.836 56.100 -0.041 0.000 0.906 309 R CB 1.991 32.270 30.300 -0.034 0.000 1.197 309 R HN 0.544 nan 8.270 nan 0.000 0.463 310 T N 1.830 116.339 114.554 -0.074 0.000 2.944 310 T HA 0.328 4.678 4.350 -0.000 0.000 0.284 310 T C 1.329 176.009 174.700 -0.033 0.000 1.010 310 T CA -0.005 62.051 62.100 -0.072 0.000 1.025 310 T CB 1.676 70.474 68.868 -0.117 0.000 1.079 310 T HN 0.719 nan 8.240 nan 0.000 0.516 311 A N 1.657 124.470 122.820 -0.012 0.000 1.997 311 A HA -0.202 4.118 4.320 -0.000 0.000 0.221 311 A C 2.264 179.841 177.584 -0.012 0.000 1.172 311 A CA 2.517 54.550 52.037 -0.007 0.000 0.645 311 A CB -1.882 17.119 19.000 0.003 0.000 0.813 311 A HN 1.006 nan 8.150 nan 0.000 0.454 312 N N -2.384 116.309 118.700 -0.012 0.000 2.635 312 N HA 0.204 4.944 4.740 -0.000 0.000 0.191 312 N C 1.471 176.969 175.510 -0.021 0.000 1.155 312 N CA 1.907 54.949 53.050 -0.013 0.000 0.927 312 N CB -1.474 37.007 38.487 -0.011 0.000 0.976 312 N HN 2.009 nan 8.380 nan 0.000 0.448 313 F N -0.939 118.996 119.950 -0.025 0.000 2.871 313 F HA -0.209 4.318 4.527 -0.000 0.000 0.326 313 F C 1.017 176.796 175.800 -0.036 0.000 0.675 313 F CA 1.417 59.401 58.000 -0.027 0.000 1.188 313 F CB -2.492 36.495 39.000 -0.022 0.000 1.567 313 F HN 1.190 nan 8.300 nan 0.000 0.325 314 S N 0.637 116.312 115.700 -0.041 0.000 2.508 314 S HA 0.561 5.031 4.470 -0.000 0.000 0.284 314 S C -0.883 173.681 174.600 -0.060 0.000 1.192 314 S CA -0.002 58.169 58.200 -0.049 0.000 1.070 314 S CB 1.989 65.163 63.200 -0.044 0.000 1.004 314 S HN 0.510 nan 8.310 nan 0.000 0.493 315 D N 2.193 122.554 120.400 -0.066 0.000 2.225 315 D HA 0.228 4.868 4.640 -0.000 0.000 0.248 315 D C 0.926 177.188 176.300 -0.064 0.000 1.096 315 D CA -0.130 53.829 54.000 -0.069 0.000 0.863 315 D CB 1.778 42.526 40.800 -0.087 0.000 1.156 315 D HN 0.802 nan 8.370 nan 0.000 0.450 316 T N -0.515 114.002 114.554 -0.062 0.000 3.057 316 T HA -0.006 4.344 4.350 -0.000 0.000 0.254 316 T C 0.979 175.652 174.700 -0.046 0.000 1.094 316 T CA -0.074 61.989 62.100 -0.061 0.000 1.088 316 T CB 0.143 68.962 68.868 -0.082 0.000 0.934 316 T HN 0.598 nan 8.240 nan 0.000 0.497 317 R N 0.272 120.757 120.500 -0.025 0.000 2.714 317 R HA 0.306 4.646 4.340 -0.000 0.000 0.214 317 R C -0.871 175.471 176.300 0.071 0.000 1.474 317 R CA -0.658 55.441 56.100 -0.003 0.000 1.435 317 R CB -0.331 29.941 30.300 -0.048 0.000 1.517 317 R HN 0.100 nan 8.270 nan 0.000 0.748 318 K N 2.997 123.398 120.400 0.002 0.000 2.292 318 K HA 0.285 4.605 4.320 -0.000 0.000 0.290 318 K C -0.943 175.663 176.600 0.010 0.000 1.083 318 K CA -0.160 56.104 56.287 -0.038 0.000 0.918 318 K CB 0.463 32.831 32.500 -0.222 0.000 1.089 318 K HN 0.450 nan 8.250 nan 0.000 0.473 319 L N 3.431 124.751 121.223 0.163 0.000 2.370 319 L HA 0.350 4.690 4.340 -0.000 0.000 0.266 319 L C -0.330 176.672 176.870 0.219 0.000 1.002 319 L CA -1.390 53.570 54.840 0.199 0.000 0.818 319 L CB 1.957 44.197 42.059 0.303 0.000 1.325 319 L HN 0.735 nan 8.230 nan 0.000 0.418 320 D N 0.707 121.208 120.400 0.168 0.000 2.368 320 D HA 0.131 4.771 4.640 -0.000 0.000 0.240 320 D C -2.099 174.310 176.300 0.181 0.000 1.169 320 D CA -1.141 52.952 54.000 0.154 0.000 0.906 320 D CB 0.650 41.520 40.800 0.117 0.000 1.187 320 D HN 0.206 nan 8.370 nan 0.000 0.435 321 P HA -0.199 nan 4.420 nan 0.000 0.216 321 P C 0.998 178.463 177.300 0.274 0.000 1.153 321 P CA 1.517 64.715 63.100 0.164 0.000 0.858 321 P CB 0.110 31.870 31.700 0.101 0.000 0.789 322 K N -1.239 119.284 120.400 0.205 0.000 2.097 322 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 322 K C 1.904 178.623 176.600 0.200 0.000 1.050 322 K CA 1.514 57.917 56.287 0.194 0.000 0.938 322 K CB -0.622 31.959 32.500 0.134 0.000 0.718 322 K HN 0.171 nan 8.250 nan 0.000 0.442 323 T N 0.471 115.141 114.554 0.193 0.000 2.904 323 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 323 T C 1.185 176.008 174.700 0.206 0.000 1.059 323 T CA 0.557 62.754 62.100 0.161 0.000 1.137 323 T CB -0.127 68.816 68.868 0.125 0.000 0.879 323 T HN 0.425 nan 8.240 nan 0.000 0.467 324 W N 2.309 123.675 121.300 0.109 0.000 2.355 324 W HA -0.102 4.558 4.660 -0.000 0.000 0.309 324 W C 2.471 179.107 176.519 0.194 0.000 1.206 324 W CA 1.323 58.754 57.345 0.143 0.000 1.284 324 W CB -0.646 28.904 29.460 0.150 0.000 1.145 324 W HN 0.293 nan 8.180 nan 0.000 0.502 325 A N 0.957 124.072 122.820 0.490 0.000 1.940 325 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 325 A C 2.199 179.904 177.584 0.202 0.000 1.176 325 A CA 2.750 55.011 52.037 0.373 0.000 0.631 325 A CB -1.270 17.921 19.000 0.319 0.000 0.814 325 A HN 0.312 nan 8.150 nan 0.000 0.446 326 A N -0.896 122.014 122.820 0.150 0.000 1.908 326 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 326 A C 2.091 179.705 177.584 0.050 0.000 1.181 326 A CA 1.738 53.826 52.037 0.085 0.000 0.627 326 A CB -0.473 18.568 19.000 0.068 0.000 0.818 326 A HN 0.510 nan 8.150 nan 0.000 0.445 327 Q N -0.508 119.298 119.800 0.010 0.000 2.124 327 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 327 Q C 2.109 178.125 176.000 0.027 0.000 0.977 327 Q CA 1.988 57.768 55.803 -0.039 0.000 0.850 327 Q CB -1.253 27.374 28.738 -0.185 0.000 0.901 327 Q HN 0.642 nan 8.270 nan 0.000 0.429 328 T N 1.038 115.647 114.554 0.092 0.000 2.821 328 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 328 T C 1.805 176.568 174.700 0.104 0.000 1.046 328 T CA 0.717 62.944 62.100 0.212 0.000 1.139 328 T CB -0.031 69.061 68.868 0.373 0.000 0.871 328 T HN 0.258 nan 8.240 nan 0.000 0.454 329 R N 0.693 121.235 120.500 0.069 0.000 2.152 329 R HA 0.042 4.382 4.340 -0.000 0.000 0.232 329 R C 2.436 178.742 176.300 0.009 0.000 1.117 329 R CA 0.742 56.853 56.100 0.019 0.000 0.981 329 R CB -0.045 30.271 30.300 0.027 0.000 0.870 329 R HN 0.208 nan 8.270 nan 0.000 0.451 330 R N 0.123 120.638 120.500 0.026 0.000 2.193 330 R HA 0.026 4.366 4.340 -0.000 0.000 0.213 330 R C 1.879 178.195 176.300 0.027 0.000 1.055 330 R CA 0.694 56.806 56.100 0.020 0.000 0.995 330 R CB 0.035 30.346 30.300 0.020 0.000 0.893 330 R HN 0.155 nan 8.270 nan 0.000 0.459 331 R N 0.507 121.037 120.500 0.050 0.000 2.105 331 R HA 0.141 4.481 4.340 -0.000 0.000 0.214 331 R C 2.047 178.341 176.300 -0.010 0.000 1.091 331 R CA 0.839 56.980 56.100 0.068 0.000 1.007 331 R CB -0.028 30.392 30.300 0.201 0.000 0.912 331 R HN 0.312 nan 8.270 nan 0.000 0.450 332 I N -3.825 116.697 120.570 -0.080 0.000 4.050 332 I HA 0.472 4.642 4.170 -0.000 0.000 0.327 332 I C 0.480 176.508 176.117 -0.148 0.000 1.473 332 I CA 0.113 61.311 61.300 -0.170 0.000 1.124 332 I CB 0.837 38.605 38.000 -0.386 0.000 1.129 332 I HN -0.027 nan 8.210 nan 0.000 0.428 333 A N 0.253 123.018 122.820 -0.091 0.000 2.861 333 A HA -0.221 4.099 4.320 -0.000 0.000 0.261 333 A C 0.648 178.186 177.584 -0.077 0.000 1.351 333 A CA 1.704 53.699 52.037 -0.069 0.000 0.904 333 A CB -2.287 16.675 19.000 -0.063 0.000 1.076 333 A HN 0.800 nan 8.150 nan 0.000 0.729 334 T N -1.848 112.641 114.554 -0.108 0.000 2.654 334 T HA 0.498 4.848 4.350 -0.000 0.000 0.303 334 T C -2.137 172.485 174.700 -0.131 0.000 1.656 334 T CA 0.131 62.171 62.100 -0.101 0.000 0.971 334 T CB 0.952 69.753 68.868 -0.112 0.000 1.811 334 T HN 0.287 nan 8.240 nan 0.000 0.483 335 D N 0.605 120.948 120.400 -0.095 0.000 2.217 335 D HA 0.523 5.163 4.640 -0.000 0.000 0.248 335 D C -0.293 175.921 176.300 -0.143 0.000 1.008 335 D CA -0.133 53.831 54.000 -0.061 0.000 0.914 335 D CB 0.793 41.611 40.800 0.030 0.000 1.182 335 D HN 0.288 nan 8.370 nan 0.000 0.451 336 F N 0.714 120.608 119.950 -0.094 0.000 2.435 336 F HA 0.220 4.747 4.527 -0.000 0.000 0.316 336 F C -1.337 174.372 175.800 -0.151 0.000 1.220 336 F CA -1.316 56.554 58.000 -0.217 0.000 1.241 336 F CB -0.231 38.533 39.000 -0.393 0.000 1.234 336 F HN 0.070 nan 8.300 nan 0.000 0.569 337 P HA -0.003 nan 4.420 nan 0.000 0.271 337 P C -1.070 176.269 177.300 0.066 0.000 1.238 337 P CA -0.271 62.905 63.100 0.127 0.000 0.794 337 P CB 0.318 32.194 31.700 0.294 0.000 0.959 338 K N 1.059 121.503 120.400 0.073 0.000 2.530 338 K HA 0.124 4.444 4.320 -0.000 0.000 0.280 338 K C 1.286 177.949 176.600 0.104 0.000 1.004 338 K CA 1.270 57.600 56.287 0.071 0.000 1.071 338 K CB -0.753 31.806 32.500 0.098 0.000 0.876 338 K HN 0.854 nan 8.250 nan 0.000 0.487 339 G N 1.190 109.998 108.800 0.014 0.000 2.179 339 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 339 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 339 G C 0.025 174.850 174.900 -0.124 0.000 0.977 339 G CA 0.065 45.219 45.100 0.090 0.000 0.641 339 G HN 0.430 nan 8.290 nan 0.000 0.533 340 V N 1.085 120.776 119.914 -0.372 0.000 2.370 340 V HA 0.653 4.773 4.120 -0.000 0.000 0.279 340 V C -0.313 175.401 176.094 -0.633 0.000 1.029 340 V CA -0.799 61.281 62.300 -0.367 0.000 0.870 340 V CB 0.843 32.447 31.823 -0.365 0.000 0.984 340 V HN 0.245 nan 8.190 nan 0.000 0.451 341 Y N 4.226 124.568 120.300 0.069 0.000 2.393 341 Y HA 0.620 5.170 4.550 -0.000 0.000 0.341 341 Y C -0.485 175.597 175.900 0.303 0.000 0.988 341 Y CA -0.875 57.367 58.100 0.237 0.000 1.078 341 Y CB 1.736 40.253 38.460 0.096 0.000 1.203 341 Y HN 0.634 nan 8.280 nan 0.000 0.453 342 Y N 2.162 122.768 120.300 0.509 0.000 2.468 342 Y HA 0.679 5.229 4.550 -0.000 0.000 0.342 342 Y C -1.186 175.034 175.900 0.532 0.000 1.021 342 Y CA -1.837 56.463 58.100 0.333 0.000 1.079 342 Y CB 1.741 40.313 38.460 0.186 0.000 1.226 342 Y HN 0.802 nan 8.280 nan 0.000 0.460 343 C N 6.546 125.620 119.300 -0.376 0.000 2.505 343 C HA 0.361 4.821 4.460 -0.000 0.000 0.342 343 C C -1.335 173.281 174.990 -0.623 0.000 1.121 343 C CA -0.718 58.132 59.018 -0.281 0.000 1.306 343 C CB -0.059 27.902 27.740 0.368 0.000 1.897 343 C HN 0.887 nan 8.230 nan 0.000 0.446 344 D N 3.402 123.493 120.400 -0.514 0.000 2.280 344 D HA 0.300 4.940 4.640 -0.000 0.000 0.243 344 D C 0.148 176.415 176.300 -0.055 0.000 1.129 344 D CA 0.252 54.120 54.000 -0.220 0.000 0.848 344 D CB 0.684 41.484 40.800 0.001 0.000 1.107 344 D HN 0.750 nan 8.370 nan 0.000 0.471 345 N N 2.549 121.261 118.700 0.021 0.000 2.451 345 N HA 0.142 4.882 4.740 -0.000 0.000 0.271 345 N C 1.079 176.626 175.510 0.061 0.000 1.410 345 N CA -0.351 52.726 53.050 0.046 0.000 0.884 345 N CB 0.804 39.332 38.487 0.068 0.000 1.332 345 N HN 0.209 nan 8.380 nan 0.000 0.498 346 R N 0.421 120.964 120.500 0.071 0.000 2.073 346 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 346 R C 0.663 176.982 176.300 0.032 0.000 1.134 346 R CA 1.265 57.401 56.100 0.059 0.000 0.952 346 R CB -0.081 30.295 30.300 0.126 0.000 0.850 346 R HN 0.264 nan 8.270 nan 0.000 0.433 347 D N 0.311 120.738 120.400 0.046 0.000 2.224 347 D HA -0.034 4.606 4.640 -0.000 0.000 0.205 347 D C 0.234 176.559 176.300 0.042 0.000 0.965 347 D CA 1.223 55.246 54.000 0.039 0.000 0.852 347 D CB 0.234 41.058 40.800 0.039 0.000 0.947 347 D HN 0.105 nan 8.370 nan 0.000 0.494 348 K N 0.869 121.301 120.400 0.055 0.000 2.827 348 K HA 0.283 4.603 4.320 -0.000 0.000 0.186 348 K C -2.730 173.935 176.600 0.108 0.000 1.093 348 K CA -1.486 54.852 56.287 0.083 0.000 0.993 348 K CB 2.377 34.933 32.500 0.094 0.000 1.199 348 K HN -0.109 nan 8.250 nan 0.000 0.598 349 P HA -0.053 nan 4.420 nan 0.000 0.266 349 P C -0.103 177.324 177.300 0.212 0.000 1.193 349 P CA -0.126 63.048 63.100 0.123 0.000 0.770 349 P CB 0.472 32.218 31.700 0.078 0.000 0.836 350 I N 3.557 124.243 120.570 0.192 0.000 2.533 350 I HA 0.010 4.180 4.170 -0.000 0.000 0.284 350 I C -0.065 176.294 176.117 0.402 0.000 1.109 350 I CA 0.276 61.682 61.300 0.177 0.000 1.412 350 I CB -1.008 36.787 38.000 -0.341 0.000 1.396 350 I HN 0.398 nan 8.210 nan 0.000 0.543 351 Y N 5.905 126.378 120.300 0.288 0.000 2.344 351 Y HA 0.147 4.697 4.550 -0.000 0.000 0.328 351 Y C 1.235 177.183 175.900 0.080 0.000 1.067 351 Y CA -1.329 56.852 58.100 0.135 0.000 1.247 351 Y CB 1.297 39.761 38.460 0.007 0.000 1.113 351 Y HN 0.708 nan 8.280 nan 0.000 0.465 352 T N 1.238 115.790 114.554 -0.004 0.000 3.052 352 T HA -0.124 4.226 4.350 -0.000 0.000 0.270 352 T C 1.261 175.793 174.700 -0.279 0.000 1.147 352 T CA 1.422 63.492 62.100 -0.051 0.000 1.089 352 T CB -0.185 68.676 68.868 -0.012 0.000 0.875 352 T HN 0.631 nan 8.240 nan 0.000 0.541 353 L N -0.481 120.320 121.223 -0.703 0.000 2.592 353 L HA 0.254 4.594 4.340 -0.000 0.000 0.227 353 L C 2.647 179.222 176.870 -0.491 0.000 1.127 353 L CA 0.248 54.717 54.840 -0.620 0.000 0.884 353 L CB -0.250 41.331 42.059 -0.797 0.000 1.065 353 L HN 0.284 nan 8.230 nan 0.000 0.457 354 Q N -0.638 118.805 119.800 -0.596 0.000 2.349 354 Q HA 0.090 4.430 4.340 -0.000 0.000 0.209 354 Q C -0.579 175.117 176.000 -0.507 0.000 0.920 354 Q CA 0.639 56.095 55.803 -0.579 0.000 0.901 354 Q CB 0.681 28.924 28.738 -0.825 0.000 1.021 354 Q HN 0.390 nan 8.270 nan 0.000 0.519 355 Y N -2.354 117.912 120.300 -0.057 0.000 2.677 355 Y HA 0.659 5.209 4.550 -0.000 0.000 0.334 355 Y C 0.528 176.395 175.900 -0.056 0.000 1.154 355 Y CA -1.792 56.284 58.100 -0.041 0.000 1.070 355 Y CB -0.279 38.168 38.460 -0.022 0.000 1.294 355 Y HN -0.087 nan 8.280 nan 0.000 0.475 356 G N 0.113 109.016 108.800 0.172 0.000 2.785 356 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.256 356 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.256 356 G C -0.275 174.679 174.900 0.090 0.000 1.248 356 G CA -0.427 44.721 45.100 0.079 0.000 0.914 356 G HN 0.896 nan 8.290 nan 0.000 0.580 357 N N -1.977 116.748 118.700 0.042 0.000 2.441 357 N HA 0.221 4.961 4.740 -0.000 0.000 0.251 357 N C -0.244 175.300 175.510 0.056 0.000 1.242 357 N CA -0.403 52.674 53.050 0.046 0.000 0.898 357 N CB 0.444 38.940 38.487 0.016 0.000 1.100 357 N HN 0.158 nan 8.380 nan 0.000 0.443 358 V N 0.537 120.506 119.914 0.092 0.000 2.815 358 V HA 0.752 4.872 4.120 -0.000 0.000 0.314 358 V C 0.639 176.882 176.094 0.249 0.000 1.064 358 V CA -0.702 61.655 62.300 0.095 0.000 0.952 358 V CB 1.717 33.530 31.823 -0.017 0.000 1.020 358 V HN 0.831 nan 8.190 nan 0.000 0.439 359 G N 0.751 109.680 108.800 0.215 0.000 2.612 359 G HA2 0.651 4.611 3.960 -0.000 0.000 0.298 359 G HA3 0.651 4.611 3.960 -0.000 0.000 0.298 359 G C -1.934 173.107 174.900 0.234 0.000 1.336 359 G CA -0.564 44.638 45.100 0.171 0.000 0.953 359 G HN 0.475 nan 8.290 nan 0.000 0.482 360 F N 1.969 121.907 119.950 -0.020 0.000 2.408 360 F HA 0.657 5.184 4.527 -0.000 0.000 0.344 360 F C -0.276 175.496 175.800 -0.048 0.000 1.112 360 F CA -0.510 57.509 58.000 0.032 0.000 1.096 360 F CB 1.727 40.693 39.000 -0.057 0.000 1.129 360 F HN 0.287 nan 8.300 nan 0.000 0.486 361 V N 6.438 126.066 119.914 -0.477 0.000 2.555 361 V HA 0.604 4.724 4.120 -0.000 0.000 0.302 361 V C -0.867 175.011 176.094 -0.361 0.000 1.038 361 V CA -0.871 61.264 62.300 -0.274 0.000 0.887 361 V CB 1.673 33.413 31.823 -0.138 0.000 0.991 361 V HN 0.572 nan 8.190 nan 0.000 0.434 362 V N 3.737 123.536 119.914 -0.191 0.000 2.525 362 V HA 0.466 4.586 4.120 -0.000 0.000 0.299 362 V C -0.413 175.479 176.094 -0.336 0.000 1.034 362 V CA -0.648 61.468 62.300 -0.307 0.000 0.863 362 V CB 2.011 33.659 31.823 -0.291 0.000 0.999 362 V HN 0.890 nan 8.190 nan 0.000 0.423 363 N N 6.746 125.106 118.700 -0.566 0.000 2.558 363 N HA 0.376 5.116 4.740 -0.000 0.000 0.242 363 N C -2.776 172.447 175.510 -0.479 0.000 0.979 363 N CA -1.649 51.042 53.050 -0.599 0.000 0.931 363 N CB 2.549 40.352 38.487 -1.139 0.000 1.122 363 N HN 0.341 nan 8.380 nan 0.000 0.508 364 P HA 0.144 nan 4.420 nan 0.000 0.275 364 P C 0.152 177.380 177.300 -0.121 0.000 1.227 364 P CA -0.161 62.810 63.100 -0.214 0.000 0.781 364 P CB 1.988 33.559 31.700 -0.216 0.000 0.906 365 K N 1.584 121.953 120.400 -0.051 0.000 2.211 365 K HA 0.089 4.409 4.320 -0.000 0.000 0.201 365 K C -0.092 176.502 176.600 -0.010 0.000 1.052 365 K CA 0.882 57.148 56.287 -0.035 0.000 0.973 365 K CB 0.337 32.825 32.500 -0.019 0.000 0.766 365 K HN 0.424 nan 8.250 nan 0.000 0.466 366 T N 0.606 115.174 114.554 0.023 0.000 2.916 366 T HA 0.418 4.768 4.350 -0.000 0.000 0.298 366 T C -1.541 173.188 174.700 0.048 0.000 1.031 366 T CA -0.712 61.393 62.100 0.009 0.000 0.993 366 T CB 2.325 71.181 68.868 -0.020 0.000 1.045 366 T HN -0.190 nan 8.240 nan 0.000 0.454 367 V N 4.126 124.047 119.914 0.012 0.000 2.419 367 V HA 0.412 4.532 4.120 -0.000 0.000 0.287 367 V C -0.361 175.711 176.094 -0.036 0.000 1.017 367 V CA -1.107 61.208 62.300 0.025 0.000 0.844 367 V CB 1.514 33.341 31.823 0.007 0.000 1.011 367 V HN 0.771 nan 8.190 nan 0.000 0.429 368 N N 2.159 120.810 118.700 -0.081 0.000 2.379 368 N HA 0.284 5.024 4.740 -0.000 0.000 0.260 368 N C 0.016 175.482 175.510 -0.074 0.000 1.254 368 N CA -0.571 52.423 53.050 -0.092 0.000 0.958 368 N CB 0.626 39.029 38.487 -0.140 0.000 1.208 368 N HN 0.730 nan 8.380 nan 0.000 0.532 369 Q N 0.800 120.561 119.800 -0.065 0.000 2.337 369 Q HA 0.053 4.393 4.340 -0.000 0.000 0.270 369 Q C -0.461 175.506 176.000 -0.056 0.000 1.002 369 Q CA 0.364 56.137 55.803 -0.050 0.000 0.888 369 Q CB 0.034 28.749 28.738 -0.039 0.000 1.222 369 Q HN 0.456 nan 8.270 nan 0.000 0.400 370 N N 0.732 119.406 118.700 -0.042 0.000 2.776 370 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 370 N C -1.319 174.160 175.510 -0.052 0.000 1.111 370 N CA 0.955 53.982 53.050 -0.038 0.000 0.711 370 N CB -1.730 36.737 38.487 -0.032 0.000 1.065 370 N HN 0.657 nan 8.380 nan 0.000 0.556 371 A N 0.830 123.618 122.820 -0.053 0.000 2.371 371 A HA 0.661 4.981 4.320 -0.000 0.000 0.257 371 A C 0.884 178.456 177.584 -0.020 0.000 1.089 371 A CA 0.142 52.163 52.037 -0.027 0.000 0.794 371 A CB 0.647 19.670 19.000 0.040 0.000 1.029 371 A HN 0.470 nan 8.150 nan 0.000 0.488 372 R N 0.815 121.334 120.500 0.031 0.000 2.712 372 R HA 0.614 4.954 4.340 -0.000 0.000 0.272 372 R C -2.141 174.194 176.300 0.059 0.000 1.032 372 R CA -0.926 55.171 56.100 -0.005 0.000 0.874 372 R CB 0.890 31.208 30.300 0.030 0.000 1.256 372 R HN 0.458 nan 8.270 nan 0.000 0.468 373 L N 2.337 123.578 121.223 0.031 0.000 2.305 373 L HA 0.424 4.764 4.340 -0.000 0.000 0.284 373 L C -0.858 176.084 176.870 0.121 0.000 1.013 373 L CA -1.371 53.518 54.840 0.080 0.000 0.819 373 L CB 1.715 43.825 42.059 0.084 0.000 1.227 373 L HN 0.402 nan 8.230 nan 0.000 0.417 374 L N 5.031 126.343 121.223 0.148 0.000 2.257 374 L HA 0.424 4.764 4.340 -0.000 0.000 0.290 374 L C 0.120 177.062 176.870 0.120 0.000 1.044 374 L CA -0.140 54.821 54.840 0.202 0.000 0.810 374 L CB 1.101 43.364 42.059 0.341 0.000 1.193 374 L HN 0.531 nan 8.230 nan 0.000 0.425 375 M N 2.804 122.397 119.600 -0.013 0.000 2.238 375 M HA 0.524 5.004 4.480 -0.000 0.000 0.350 375 M C 0.514 176.527 176.300 -0.479 0.000 1.138 375 M CA -0.340 54.775 55.300 -0.309 0.000 1.040 375 M CB 1.483 33.855 32.600 -0.381 0.000 1.639 375 M HN 0.595 nan 8.290 nan 0.000 0.451 376 G N 3.419 111.804 108.800 -0.692 0.000 2.544 376 G HA2 0.678 4.638 3.960 -0.000 0.000 0.313 376 G HA3 0.678 4.638 3.960 -0.000 0.000 0.313 376 G C -1.814 172.706 174.900 -0.633 0.000 1.316 376 G CA -0.214 44.278 45.100 -1.014 0.000 0.944 376 G HN 0.560 nan 8.290 nan 0.000 0.489 377 Y N 0.139 120.503 120.300 0.106 0.000 2.485 377 Y HA 0.584 5.134 4.550 -0.000 0.000 0.345 377 Y C 0.266 176.427 175.900 0.435 0.000 0.998 377 Y CA -1.040 57.303 58.100 0.406 0.000 1.059 377 Y CB 2.693 41.520 38.460 0.612 0.000 1.234 377 Y HN 0.511 nan 8.280 nan 0.000 0.461 378 E N 2.646 123.184 120.200 0.564 0.000 2.191 378 E HA 0.462 4.812 4.350 -0.000 0.000 0.263 378 E C -1.872 174.902 176.600 0.290 0.000 0.881 378 E CA -0.668 55.902 56.400 0.283 0.000 0.757 378 E CB 1.259 31.149 29.700 0.317 0.000 1.147 378 E HN 0.585 nan 8.360 nan 0.000 0.414 379 Y N 1.733 122.051 120.300 0.030 0.000 2.670 379 Y HA 0.629 5.179 4.550 -0.000 0.000 0.334 379 Y C -1.975 173.898 175.900 -0.046 0.000 1.185 379 Y CA -1.469 56.559 58.100 -0.120 0.000 1.053 379 Y CB 0.731 38.992 38.460 -0.332 0.000 1.298 379 Y HN 0.200 nan 8.280 nan 0.000 0.459 380 F N 0.693 120.763 119.950 0.200 0.000 2.492 380 F HA 0.805 5.332 4.527 -0.000 0.000 0.327 380 F C 0.213 176.085 175.800 0.120 0.000 1.079 380 F CA -0.887 57.171 58.000 0.096 0.000 0.967 380 F CB 2.180 41.177 39.000 -0.005 0.000 1.169 380 F HN 0.751 nan 8.300 nan 0.000 0.472 381 T N 0.745 115.454 114.554 0.257 0.000 2.885 381 T HA 0.488 4.838 4.350 -0.000 0.000 0.322 381 T C -1.116 173.627 174.700 0.072 0.000 1.387 381 T CA -0.676 61.519 62.100 0.158 0.000 1.041 381 T CB 1.058 69.993 68.868 0.111 0.000 1.287 381 T HN 0.717 nan 8.240 nan 0.000 0.491 382 S N 2.869 118.604 115.700 0.059 0.000 2.586 382 S HA 0.435 4.905 4.470 -0.000 0.000 0.274 382 S C 1.312 175.926 174.600 0.022 0.000 1.281 382 S CA -0.761 57.450 58.200 0.019 0.000 1.035 382 S CB 1.264 64.474 63.200 0.016 0.000 0.962 382 S HN 0.809 nan 8.310 nan 0.000 0.512 383 R N 1.190 121.691 120.500 0.002 0.000 2.105 383 R HA -0.004 4.336 4.340 -0.000 0.000 0.239 383 R C 1.303 177.617 176.300 0.023 0.000 1.135 383 R CA 1.799 57.901 56.100 0.003 0.000 0.967 383 R CB -0.987 29.317 30.300 0.007 0.000 0.861 383 R HN 0.924 nan 8.270 nan 0.000 0.442 384 T N 0.000 114.569 114.554 0.025 0.000 3.816 384 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 384 T CA 0.000 62.118 62.100 0.030 0.000 1.349 384 T CB 0.000 68.882 68.868 0.024 0.000 0.612 384 T HN 0.000 nan 8.240 nan 0.000 0.658