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 1nui_1_A DATA FIRST_RESID 10 DATA SEQUENCE VFLYHIPCDN CGSSDGNSLF SDGHTFCYVC EKWTAXXXXT KERASKRKPS DATA SEQUENCE GGKPGTYNVW NFGESNGRYS ALTARGISKE TCQKAGYWIA KVDGVMYQVA DATA SEQUENCE DYRDQNGNIV SQKVRDKDKN FKTTGSHKSD ALFGKHLWNG GKKIVVTEGE DATA SEQUENCE IDMLTVMELQ DCKYPVVSLG HGASAAKKTC AANYEYFDQF EQIILMFDMD DATA SEQUENCE EAGRKAVEEA AQVLPAGKVR VAVLPCKDAN ECHLNGHDRE IMEQVW 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.204 176.094 0.184 0.000 1.182 10 V CA 0.000 62.460 62.300 0.267 0.000 1.235 10 V CB 0.000 31.905 31.823 0.136 0.000 1.184 11 F N 2.554 122.430 119.950 -0.123 0.000 2.504 11 F HA 0.445 4.971 4.527 -0.000 0.000 0.369 11 F C 0.815 176.371 175.800 -0.406 0.000 1.082 11 F CA 0.316 57.941 58.000 -0.624 0.000 1.216 11 F CB 0.537 39.231 39.000 -0.511 0.000 1.108 11 F HN 0.445 nan 8.300 nan 0.000 0.554 12 L N 5.496 125.993 121.223 -1.209 0.000 2.356 12 L HA 0.154 4.494 4.340 -0.000 0.000 0.193 12 L C -0.894 175.411 176.870 -0.943 0.000 1.087 12 L CA -0.044 54.259 54.840 -0.896 0.000 0.817 12 L CB -0.104 41.344 42.059 -1.018 0.000 1.035 12 L HN 0.747 nan 8.230 nan 0.000 0.482 13 Y N -4.149 115.375 120.300 -1.293 0.000 2.879 13 Y HA 0.338 4.888 4.550 -0.000 0.000 0.385 13 Y C -0.557 174.971 175.900 -0.621 0.000 1.153 13 Y CA -1.684 55.976 58.100 -0.733 0.000 1.245 13 Y CB -0.086 38.250 38.460 -0.207 0.000 1.472 13 Y HN -0.080 nan 8.280 nan 0.000 0.490 14 H N 2.380 121.532 119.070 0.137 0.000 2.757 14 H HA 0.529 5.085 4.556 -0.000 0.000 0.370 14 H C -0.460 174.947 175.328 0.132 0.000 1.172 14 H CA 0.537 56.655 56.048 0.117 0.000 1.426 14 H CB 1.118 30.977 29.762 0.161 0.000 1.438 14 H HN 0.438 nan 8.280 nan 0.000 0.612 15 I N 2.684 123.351 120.570 0.162 0.000 2.894 15 I HA 0.175 4.345 4.170 -0.000 0.000 0.302 15 I C -2.433 173.734 176.117 0.083 0.000 1.188 15 I CA -2.334 59.031 61.300 0.108 0.000 1.014 15 I CB 2.396 40.422 38.000 0.043 0.000 1.242 15 I HN 0.317 nan 8.210 nan 0.000 0.430 16 P HA 0.094 nan 4.420 nan 0.000 0.275 16 P C -0.453 176.864 177.300 0.028 0.000 1.228 16 P CA -0.208 62.917 63.100 0.041 0.000 0.786 16 P CB 1.183 32.899 31.700 0.028 0.000 0.927 17 C N 3.502 122.816 119.300 0.024 0.000 2.415 17 C HA 0.165 4.625 4.460 -0.000 0.000 0.369 17 C C 1.572 176.568 174.990 0.010 0.000 1.279 17 C CA -0.042 58.984 59.018 0.013 0.000 1.886 17 C CB -1.375 26.369 27.740 0.007 0.000 2.468 17 C HN 0.654 nan 8.230 nan 0.000 0.553 18 D N 3.241 123.645 120.400 0.007 0.000 2.349 18 D HA -0.044 4.596 4.640 -0.000 0.000 0.224 18 D C 1.130 177.435 176.300 0.008 0.000 1.029 18 D CA 0.548 54.551 54.000 0.007 0.000 0.879 18 D CB 0.010 40.812 40.800 0.004 0.000 0.906 18 D HN 0.609 nan 8.370 nan 0.000 0.528 19 N N 0.185 118.890 118.700 0.009 0.000 2.648 19 N HA -0.073 4.666 4.740 -0.000 0.000 0.234 19 N C 1.852 177.368 175.510 0.010 0.000 1.034 19 N CA 1.166 54.223 53.050 0.011 0.000 1.205 19 N CB -0.321 38.175 38.487 0.016 0.000 1.573 19 N HN 0.340 nan 8.380 nan 0.000 0.615 20 C N 0.345 119.651 119.300 0.008 0.000 2.411 20 C HA 0.253 4.713 4.460 -0.000 0.000 0.279 20 C C 1.599 176.595 174.990 0.010 0.000 1.288 20 C CA 0.933 59.956 59.018 0.008 0.000 1.764 20 C CB -1.494 26.248 27.740 0.004 0.000 1.974 20 C HN 0.725 nan 8.230 nan 0.000 0.498 21 G N 0.908 109.715 108.800 0.010 0.000 2.140 21 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.211 21 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.211 21 G C 0.236 175.144 174.900 0.014 0.000 1.013 21 G CA 0.900 46.007 45.100 0.011 0.000 0.705 21 G HN 1.346 nan 8.290 nan 0.000 0.508 22 S N -1.083 114.628 115.700 0.018 0.000 2.484 22 S HA 0.764 5.234 4.470 -0.000 0.000 0.256 22 S C 1.488 176.101 174.600 0.023 0.000 1.223 22 S CA 0.991 59.205 58.200 0.023 0.000 1.002 22 S CB 1.289 64.509 63.200 0.033 0.000 1.043 22 S HN 0.638 nan 8.310 nan 0.000 0.517 23 S N -0.321 115.395 115.700 0.026 0.000 2.891 23 S HA 0.278 4.748 4.470 -0.000 0.000 0.247 23 S C 0.321 174.944 174.600 0.038 0.000 1.063 23 S CA 0.125 58.339 58.200 0.023 0.000 0.857 23 S CB -0.238 62.969 63.200 0.011 0.000 0.800 23 S HN 0.750 nan 8.310 nan 0.000 0.540 24 D N 0.252 120.679 120.400 0.045 0.000 2.527 24 D HA 0.282 4.922 4.640 -0.000 0.000 0.224 24 D C 1.336 177.743 176.300 0.179 0.000 1.217 24 D CA 0.127 54.177 54.000 0.084 0.000 0.819 24 D CB 0.436 41.229 40.800 -0.011 0.000 1.061 24 D HN 0.360 nan 8.370 nan 0.000 0.515 25 G N 0.130 109.005 108.800 0.126 0.000 2.776 25 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.209 25 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.209 25 G C 0.585 175.557 174.900 0.120 0.000 1.145 25 G CA -0.091 45.097 45.100 0.146 0.000 0.791 25 G HN 0.175 nan 8.290 nan 0.000 0.530 26 N N 0.376 119.143 118.700 0.111 0.000 2.425 26 N HA 0.341 5.081 4.740 -0.000 0.000 0.268 26 N C -0.887 174.647 175.510 0.039 0.000 0.991 26 N CA -0.356 52.719 53.050 0.041 0.000 0.931 26 N CB 0.803 39.301 38.487 0.019 0.000 1.130 26 N HN -0.061 nan 8.380 nan 0.000 0.493 27 S N 2.729 118.441 115.700 0.019 0.000 2.525 27 S HA 0.378 4.848 4.470 -0.000 0.000 0.290 27 S C -0.491 173.951 174.600 -0.263 0.000 1.152 27 S CA -0.691 57.386 58.200 -0.205 0.000 1.072 27 S CB 1.616 64.774 63.200 -0.070 0.000 1.027 27 S HN 0.517 nan 8.310 nan 0.000 0.500 28 L N 3.515 124.353 121.223 -0.641 0.000 2.295 28 L HA 0.704 5.044 4.340 -0.000 0.000 0.285 28 L C -1.513 174.859 176.870 -0.830 0.000 1.035 28 L CA -0.105 54.391 54.840 -0.572 0.000 0.806 28 L CB 0.144 41.838 42.059 -0.608 0.000 1.214 28 L HN 0.509 nan 8.230 nan 0.000 0.426 29 F N 1.674 121.252 119.950 -0.620 0.000 2.585 29 F HA 0.525 5.052 4.527 -0.000 0.000 0.350 29 F C 1.698 177.307 175.800 -0.319 0.000 1.074 29 F CA -0.432 57.289 58.000 -0.464 0.000 1.032 29 F CB 0.839 39.574 39.000 -0.441 0.000 1.330 29 F HN 0.547 nan 8.300 nan 0.000 0.495 30 S N 0.034 115.758 115.700 0.040 0.000 2.354 30 S HA -0.226 4.243 4.470 -0.000 0.000 0.219 30 S C 1.453 176.071 174.600 0.030 0.000 1.035 30 S CA 1.727 59.933 58.200 0.010 0.000 1.037 30 S CB -0.505 62.730 63.200 0.058 0.000 0.956 30 S HN 0.678 nan 8.310 nan 0.000 0.428 31 D N 1.099 121.562 120.400 0.105 0.000 2.565 31 D HA -0.241 4.398 4.640 -0.000 0.000 0.189 31 D C 1.625 177.950 176.300 0.042 0.000 1.052 31 D CA 1.946 56.015 54.000 0.115 0.000 0.889 31 D CB -0.558 40.422 40.800 0.301 0.000 0.911 31 D HN 0.672 nan 8.370 nan 0.000 0.464 32 G N 0.226 109.020 108.800 -0.010 0.000 2.211 32 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.201 32 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.201 32 G C 0.339 175.184 174.900 -0.090 0.000 0.997 32 G CA 0.322 45.386 45.100 -0.059 0.000 0.652 32 G HN 0.681 nan 8.290 nan 0.000 0.500 33 H N 0.855 119.812 119.070 -0.188 0.000 2.505 33 H HA 0.747 5.303 4.556 -0.000 0.000 0.355 33 H C 0.113 175.294 175.328 -0.245 0.000 1.179 33 H CA 0.836 56.660 56.048 -0.373 0.000 1.343 33 H CB 1.512 30.812 29.762 -0.770 0.000 1.501 33 H HN 0.474 nan 8.280 nan 0.000 0.569 34 T N -0.235 114.137 114.554 -0.303 0.000 2.901 34 T HA 0.506 4.856 4.350 -0.000 0.000 0.293 34 T C -1.133 173.591 174.700 0.041 0.000 1.084 34 T CA -0.946 61.084 62.100 -0.116 0.000 1.008 34 T CB 1.921 70.752 68.868 -0.062 0.000 1.170 34 T HN 0.536 nan 8.240 nan 0.000 0.509 35 F N 0.909 120.926 119.950 0.111 0.000 2.557 35 F HA 0.638 5.165 4.527 -0.000 0.000 0.316 35 F C -1.007 174.933 175.800 0.233 0.000 1.141 35 F CA -1.786 56.350 58.000 0.227 0.000 0.922 35 F CB 1.350 40.599 39.000 0.415 0.000 1.194 35 F HN 1.001 nan 8.300 nan 0.000 0.443 36 C N 7.966 126.922 119.300 -0.573 0.000 2.223 36 C HA 0.283 4.743 4.460 -0.000 0.000 0.324 36 C C 1.283 175.780 174.990 -0.821 0.000 1.196 36 C CA -0.499 58.208 59.018 -0.520 0.000 1.628 36 C CB -1.330 26.305 27.740 -0.174 0.000 2.229 36 C HN 1.020 nan 8.230 nan 0.000 0.486 37 Y N 4.706 124.535 120.300 -0.786 0.000 2.128 37 Y HA -0.141 4.409 4.550 -0.000 0.000 0.284 37 Y C 1.814 177.634 175.900 -0.134 0.000 1.154 37 Y CA 2.742 60.617 58.100 -0.375 0.000 1.149 37 Y CB -0.215 38.205 38.460 -0.068 0.000 0.976 37 Y HN 0.580 nan 8.280 nan 0.000 0.505 38 V N 0.336 120.251 119.914 0.000 0.000 2.221 38 V HA -0.439 3.681 4.120 -0.000 0.000 0.244 38 V C 2.732 178.783 176.094 -0.072 0.000 1.043 38 V CA 2.234 64.531 62.300 -0.004 0.000 0.996 38 V CB -1.726 30.117 31.823 0.034 0.000 0.636 38 V HN 0.740 nan 8.190 nan 0.000 0.454 39 C N -0.549 118.718 119.300 -0.055 0.000 2.481 39 C HA 0.202 4.662 4.460 -0.000 0.000 0.275 39 C C 1.247 176.225 174.990 -0.020 0.000 1.419 39 C CA 0.186 59.186 59.018 -0.030 0.000 1.773 39 C CB -1.412 26.324 27.740 -0.007 0.000 1.862 39 C HN 0.793 nan 8.230 nan 0.000 0.530 40 E N -0.079 120.089 120.200 -0.054 0.000 2.596 40 E HA -0.203 4.147 4.350 -0.000 0.000 0.272 40 E C -0.095 176.632 176.600 0.211 0.000 1.039 40 E CA 0.813 57.262 56.400 0.081 0.000 0.804 40 E CB -1.348 28.402 29.700 0.083 0.000 1.373 40 E HN 0.876 nan 8.360 nan 0.000 0.404 41 K N 0.434 120.926 120.400 0.154 0.000 2.138 41 K HA 0.475 4.795 4.320 -0.000 0.000 0.263 41 K C -1.184 175.658 176.600 0.404 0.000 0.965 41 K CA -0.788 55.637 56.287 0.230 0.000 0.868 41 K CB 0.833 33.406 32.500 0.121 0.000 1.083 41 K HN 0.199 nan 8.250 nan 0.000 0.443 42 W N 4.833 126.256 121.300 0.206 0.000 2.521 42 W HA 0.230 4.889 4.660 -0.000 0.000 0.310 42 W C -1.116 175.472 176.519 0.114 0.000 1.000 42 W CA -0.369 57.110 57.345 0.223 0.000 1.353 42 W CB 1.127 30.682 29.460 0.157 0.000 1.276 42 W HN 0.591 nan 8.180 nan 0.000 0.417 43 T N 2.146 116.643 114.554 -0.095 0.000 2.885 43 T HA 0.874 5.224 4.350 -0.000 0.000 0.285 43 T C -0.096 174.346 174.700 -0.430 0.000 1.019 43 T CA -0.699 61.321 62.100 -0.133 0.000 1.010 43 T CB 1.901 70.748 68.868 -0.035 0.000 1.022 43 T HN 0.504 nan 8.240 nan 0.000 0.466 50 K N 2.021 122.399 120.400 -0.037 0.000 2.281 50 K HA 0.027 4.347 4.320 -0.000 0.000 0.203 50 K C 1.924 178.510 176.600 -0.024 0.000 1.046 50 K CA 2.100 58.369 56.287 -0.031 0.000 0.938 50 K CB -0.252 32.236 32.500 -0.019 0.000 0.737 50 K HN 0.718 nan 8.250 nan 0.000 0.458 51 E N -0.133 120.056 120.200 -0.019 0.000 2.014 51 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 51 E C 2.064 178.657 176.600 -0.010 0.000 0.980 51 E CA 0.443 56.837 56.400 -0.010 0.000 0.807 51 E CB -0.137 29.560 29.700 -0.005 0.000 0.770 51 E HN 0.194 nan 8.360 nan 0.000 0.451 52 R N 0.026 120.522 120.500 -0.007 0.000 2.159 52 R HA -0.268 4.072 4.340 -0.000 0.000 0.252 52 R C 2.272 178.561 176.300 -0.017 0.000 1.144 52 R CA 1.617 57.723 56.100 0.009 0.000 0.961 52 R CB -0.437 29.875 30.300 0.020 0.000 0.877 52 R HN 0.279 nan 8.270 nan 0.000 0.444 53 A N 0.296 123.077 122.820 -0.066 0.000 1.908 53 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 53 A C 2.202 179.756 177.584 -0.050 0.000 1.181 53 A CA 2.119 54.097 52.037 -0.099 0.000 0.627 53 A CB -0.648 18.292 19.000 -0.100 0.000 0.818 53 A HN 0.604 nan 8.150 nan 0.000 0.445 54 S N 0.558 116.243 115.700 -0.025 0.000 2.348 54 S HA -0.213 4.256 4.470 -0.000 0.000 0.221 54 S C 1.578 176.178 174.600 -0.001 0.000 1.033 54 S CA 1.460 59.654 58.200 -0.009 0.000 1.010 54 S CB -0.677 62.521 63.200 -0.003 0.000 0.891 54 S HN 0.586 nan 8.310 nan 0.000 0.442 55 K N 0.887 121.290 120.400 0.006 0.000 2.678 55 K HA -0.014 4.306 4.320 -0.000 0.000 0.194 55 K C 1.599 178.215 176.600 0.026 0.000 1.031 55 K CA 0.907 57.204 56.287 0.017 0.000 0.961 55 K CB -0.182 32.332 32.500 0.022 0.000 0.793 55 K HN 0.328 nan 8.250 nan 0.000 0.492 56 R N 1.103 121.614 120.500 0.017 0.000 2.549 56 R HA 0.078 4.418 4.340 -0.000 0.000 0.361 56 R C -0.452 175.855 176.300 0.012 0.000 0.969 56 R CA -0.165 55.950 56.100 0.024 0.000 1.158 56 R CB 0.427 30.742 30.300 0.026 0.000 1.456 56 R HN -0.131 nan 8.270 nan 0.000 0.540 57 K N 2.942 123.347 120.400 0.008 0.000 2.412 57 K HA 0.141 4.460 4.320 -0.000 0.000 0.284 57 K C -1.767 174.844 176.600 0.019 0.000 1.046 57 K CA -1.319 54.975 56.287 0.012 0.000 0.999 57 K CB 0.524 33.031 32.500 0.012 0.000 0.941 57 K HN 0.106 nan 8.250 nan 0.000 0.474 58 P HA 0.055 nan 4.420 nan 0.000 0.273 58 P C -0.676 176.639 177.300 0.025 0.000 1.250 58 P CA -0.332 62.783 63.100 0.025 0.000 0.793 58 P CB 1.137 32.854 31.700 0.028 0.000 1.011 59 S N -1.980 113.735 115.700 0.026 0.000 3.127 59 S HA 0.674 5.144 4.470 -0.000 0.000 0.314 59 S C 0.186 174.804 174.600 0.030 0.000 1.238 59 S CA 0.185 58.401 58.200 0.028 0.000 1.074 59 S CB 0.482 63.698 63.200 0.026 0.000 1.417 59 S HN 0.986 nan 8.310 nan 0.000 0.597 60 G N -0.418 108.402 108.800 0.033 0.000 2.741 60 G HA2 0.405 4.365 3.960 -0.000 0.000 0.222 60 G HA3 0.405 4.365 3.960 -0.000 0.000 0.222 60 G C 0.147 175.069 174.900 0.038 0.000 1.364 60 G CA -0.030 45.092 45.100 0.036 0.000 0.866 60 G HN 2.091 nan 8.290 nan 0.000 0.555 61 G N -1.415 107.408 108.800 0.038 0.000 2.911 61 G HA2 0.697 4.656 3.960 -0.000 0.000 0.299 61 G HA3 0.697 4.656 3.960 -0.000 0.000 0.299 61 G C -0.523 174.394 174.900 0.029 0.000 1.283 61 G CA 0.160 45.282 45.100 0.037 0.000 0.805 61 G HN 0.965 nan 8.290 nan 0.000 0.548 62 K N 2.372 122.788 120.400 0.027 0.000 2.437 62 K HA 0.173 4.493 4.320 -0.000 0.000 0.277 62 K C -1.821 174.783 176.600 0.007 0.000 1.073 62 K CA -0.702 55.594 56.287 0.016 0.000 1.105 62 K CB 0.264 32.773 32.500 0.015 0.000 0.881 62 K HN 0.181 nan 8.250 nan 0.000 0.475 63 P HA -0.028 nan 4.420 nan 0.000 0.264 63 P C 0.593 177.877 177.300 -0.026 0.000 1.183 63 P CA 0.870 63.966 63.100 -0.007 0.000 0.763 63 P CB 0.900 32.597 31.700 -0.005 0.000 0.807 64 G N 1.796 110.571 108.800 -0.042 0.000 2.308 64 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.221 64 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.221 64 G C 0.394 175.205 174.900 -0.149 0.000 1.032 64 G CA 0.298 45.346 45.100 -0.086 0.000 0.623 64 G HN 0.911 nan 8.290 nan 0.000 0.506 65 T N -0.394 114.106 114.554 -0.091 0.000 2.855 65 T HA 0.492 4.842 4.350 -0.000 0.000 0.314 65 T C 0.424 175.102 174.700 -0.036 0.000 1.077 65 T CA -0.077 61.974 62.100 -0.082 0.000 1.095 65 T CB 1.061 69.934 68.868 0.010 0.000 0.987 65 T HN 0.363 nan 8.240 nan 0.000 0.546 66 Y N 1.297 121.632 120.300 0.058 0.000 2.326 66 Y HA 0.319 4.869 4.550 -0.000 0.000 0.333 66 Y C 1.088 177.048 175.900 0.101 0.000 1.240 66 Y CA -0.730 57.422 58.100 0.087 0.000 1.365 66 Y CB 0.465 39.008 38.460 0.138 0.000 1.289 66 Y HN 0.755 nan 8.280 nan 0.000 0.548 67 N N 0.402 119.289 118.700 0.313 0.000 2.530 67 N HA 0.089 4.829 4.740 -0.000 0.000 0.273 67 N C -1.039 174.637 175.510 0.276 0.000 1.173 67 N CA -0.114 53.062 53.050 0.210 0.000 0.967 67 N CB 0.685 39.254 38.487 0.136 0.000 1.109 67 N HN 0.390 nan 8.380 nan 0.000 0.453 68 V N 3.814 123.860 119.914 0.220 0.000 2.617 68 V HA -0.085 4.034 4.120 -0.000 0.000 0.304 68 V C -0.008 176.306 176.094 0.368 0.000 1.040 68 V CA 0.140 62.593 62.300 0.255 0.000 1.149 68 V CB -0.340 31.587 31.823 0.174 0.000 0.914 68 V HN 0.600 nan 8.190 nan 0.000 0.487 69 W N 4.624 125.973 121.300 0.082 0.000 2.216 69 W HA 0.214 4.874 4.660 -0.000 0.000 0.326 69 W C 0.722 177.361 176.519 0.200 0.000 1.319 69 W CA -0.764 56.653 57.345 0.120 0.000 1.213 69 W CB -0.217 29.322 29.460 0.131 0.000 1.171 69 W HN 0.519 nan 8.180 nan 0.000 0.557 70 N N 3.541 122.418 118.700 0.295 0.000 2.434 70 N HA 0.006 4.746 4.740 -0.000 0.000 0.272 70 N C 0.822 176.368 175.510 0.060 0.000 1.040 70 N CA -0.342 52.795 53.050 0.144 0.000 0.956 70 N CB 0.488 39.005 38.487 0.050 0.000 1.108 70 N HN 0.407 nan 8.380 nan 0.000 0.481 71 F N 4.090 123.816 119.950 -0.373 0.000 2.043 71 F HA -0.117 4.410 4.527 -0.000 0.000 0.297 71 F C 2.121 177.702 175.800 -0.365 0.000 1.118 71 F CA 2.298 59.804 58.000 -0.823 0.000 1.202 71 F CB -0.435 37.969 39.000 -0.994 0.000 0.965 71 F HN 0.635 nan 8.300 nan 0.000 0.482 72 G N -0.867 107.853 108.800 -0.134 0.000 2.653 72 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.212 72 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.212 72 G C 0.932 175.744 174.900 -0.146 0.000 1.138 72 G CA 0.834 45.849 45.100 -0.142 0.000 0.782 72 G HN 0.560 nan 8.290 nan 0.000 0.535 73 E N -0.630 119.494 120.200 -0.127 0.000 2.758 73 E HA 0.190 4.540 4.350 -0.000 0.000 0.215 73 E C 0.606 177.146 176.600 -0.099 0.000 0.985 73 E CA -0.142 56.198 56.400 -0.099 0.000 1.102 73 E CB 0.976 30.632 29.700 -0.073 0.000 1.042 73 E HN 0.249 nan 8.360 nan 0.000 0.480 74 S N 0.453 116.102 115.700 -0.086 0.000 2.787 74 S HA 0.095 4.565 4.470 -0.000 0.000 0.255 74 S C 0.386 174.987 174.600 0.001 0.000 1.051 74 S CA -0.380 57.823 58.200 0.005 0.000 1.124 74 S CB 0.442 63.825 63.200 0.304 0.000 1.104 74 S HN 0.208 nan 8.310 nan 0.000 0.623 75 N N 0.979 119.603 118.700 -0.128 0.000 2.948 75 N HA -0.113 4.627 4.740 -0.000 0.000 0.239 75 N C 0.422 175.811 175.510 -0.202 0.000 0.954 75 N CA 0.839 53.807 53.050 -0.137 0.000 0.941 75 N CB -1.594 36.870 38.487 -0.037 0.000 1.101 75 N HN 0.556 nan 8.380 nan 0.000 0.579 76 G N 1.182 109.764 108.800 -0.363 0.000 2.321 76 G HA2 0.250 4.210 3.960 -0.000 0.000 0.237 76 G HA3 0.250 4.210 3.960 -0.000 0.000 0.237 76 G C 0.573 175.021 174.900 -0.755 0.000 1.282 76 G CA 0.134 44.952 45.100 -0.471 0.000 0.886 76 G HN 0.452 nan 8.290 nan 0.000 0.528 77 R N 1.902 122.425 120.500 0.038 0.000 2.668 77 R HA 0.172 4.512 4.340 -0.000 0.000 0.272 77 R C -1.606 174.939 176.300 0.407 0.000 1.019 77 R CA -1.069 55.173 56.100 0.237 0.000 0.894 77 R CB 0.895 31.285 30.300 0.151 0.000 1.228 77 R HN 0.515 nan 8.270 nan 0.000 0.460 78 Y N 1.728 122.274 120.300 0.411 0.000 2.714 78 Y HA 0.116 4.666 4.550 -0.000 0.000 0.333 78 Y C 1.064 177.099 175.900 0.226 0.000 1.220 78 Y CA -0.394 57.895 58.100 0.315 0.000 1.513 78 Y CB 0.790 39.369 38.460 0.199 0.000 1.435 78 Y HN 0.728 nan 8.280 nan 0.000 0.489 79 S N 1.889 117.813 115.700 0.373 0.000 2.693 79 S HA 0.794 5.264 4.470 -0.000 0.000 0.276 79 S C 0.039 174.768 174.600 0.215 0.000 1.192 79 S CA -0.836 57.510 58.200 0.243 0.000 0.994 79 S CB 1.552 64.867 63.200 0.191 0.000 1.012 79 S HN 0.524 nan 8.310 nan 0.000 0.550 80 A N 1.329 124.238 122.820 0.148 0.000 2.304 80 A HA 0.625 4.945 4.320 -0.000 0.000 0.301 80 A C -0.031 177.610 177.584 0.095 0.000 1.132 80 A CA -0.932 51.171 52.037 0.111 0.000 0.819 80 A CB 0.060 19.111 19.000 0.085 0.000 1.094 80 A HN 0.888 nan 8.150 nan 0.000 0.492 81 L N 3.304 124.568 121.223 0.068 0.000 2.358 81 L HA 0.166 4.506 4.340 -0.000 0.000 0.274 81 L C 1.051 177.949 176.870 0.046 0.000 1.136 81 L CA -0.426 54.444 54.840 0.050 0.000 0.970 81 L CB -0.221 41.841 42.059 0.004 0.000 1.314 81 L HN 0.918 nan 8.230 nan 0.000 0.427 82 T N 0.781 115.367 114.554 0.052 0.000 2.708 82 T HA -0.200 4.150 4.350 -0.000 0.000 0.266 82 T C 1.838 176.565 174.700 0.046 0.000 1.037 82 T CA 1.635 63.765 62.100 0.049 0.000 1.146 82 T CB 0.097 68.992 68.868 0.044 0.000 0.865 82 T HN 0.682 nan 8.240 nan 0.000 0.435 83 A N 0.914 123.757 122.820 0.039 0.000 2.255 83 A HA 0.050 4.370 4.320 -0.000 0.000 0.206 83 A C 1.957 179.566 177.584 0.042 0.000 1.193 83 A CA 0.536 52.594 52.037 0.035 0.000 0.794 83 A CB -0.162 18.855 19.000 0.028 0.000 0.794 83 A HN 0.203 nan 8.150 nan 0.000 0.481 84 R N -2.392 118.139 120.500 0.051 0.000 2.513 84 R HA 0.211 4.551 4.340 -0.000 0.000 0.245 84 R C 1.141 177.517 176.300 0.127 0.000 0.908 84 R CA 0.738 56.873 56.100 0.058 0.000 1.023 84 R CB -0.356 29.946 30.300 0.004 0.000 1.338 84 R HN 0.852 nan 8.270 nan 0.000 0.575 85 G N 1.906 110.788 108.800 0.136 0.000 2.136 85 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.242 85 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.242 85 G C -0.180 174.814 174.900 0.158 0.000 0.989 85 G CA 0.093 45.342 45.100 0.247 0.000 0.682 85 G HN 0.154 nan 8.290 nan 0.000 0.522 86 I N 1.672 122.267 120.570 0.043 0.000 2.412 86 I HA 0.608 4.778 4.170 -0.000 0.000 0.296 86 I C 0.862 176.993 176.117 0.023 0.000 0.987 86 I CA -0.495 60.797 61.300 -0.013 0.000 1.180 86 I CB 1.913 39.862 38.000 -0.086 0.000 1.340 86 I HN 0.336 nan 8.210 nan 0.000 0.455 87 S N 4.532 120.248 115.700 0.026 0.000 2.707 87 S HA 0.444 4.914 4.470 -0.000 0.000 0.276 87 S C 0.915 175.543 174.600 0.046 0.000 1.179 87 S CA -0.598 57.627 58.200 0.043 0.000 0.992 87 S CB 1.144 64.370 63.200 0.043 0.000 1.030 87 S HN 0.577 nan 8.310 nan 0.000 0.554 88 K N 0.524 120.963 120.400 0.065 0.000 2.057 88 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 88 K C 2.187 178.799 176.600 0.021 0.000 1.049 88 K CA 1.683 58.020 56.287 0.084 0.000 0.931 88 K CB -0.302 32.263 32.500 0.108 0.000 0.714 88 K HN 0.822 nan 8.250 nan 0.000 0.440 89 E N 0.143 120.350 120.200 0.011 0.000 2.130 89 E HA -0.197 4.152 4.350 -0.000 0.000 0.196 89 E C 1.541 178.114 176.600 -0.045 0.000 0.998 89 E CA 1.629 58.017 56.400 -0.020 0.000 0.806 89 E CB 0.145 29.846 29.700 0.002 0.000 0.738 89 E HN 0.222 nan 8.360 nan 0.000 0.459 90 T N -0.255 114.286 114.554 -0.022 0.000 2.732 90 T HA -0.141 4.209 4.350 -0.000 0.000 0.261 90 T C 1.985 176.663 174.700 -0.036 0.000 1.040 90 T CA 1.134 63.220 62.100 -0.024 0.000 1.145 90 T CB -0.475 68.381 68.868 -0.019 0.000 0.866 90 T HN 0.334 nan 8.240 nan 0.000 0.427 91 C N 1.658 120.950 119.300 -0.013 0.000 2.398 91 C HA -0.149 4.311 4.460 -0.000 0.000 0.276 91 C C 2.902 177.791 174.990 -0.168 0.000 1.222 91 C CA 0.918 59.966 59.018 0.049 0.000 1.746 91 C CB -1.255 26.588 27.740 0.172 0.000 2.039 91 C HN 0.626 nan 8.230 nan 0.000 0.470 92 Q N 0.193 119.753 119.800 -0.399 0.000 2.226 92 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 92 Q C 2.134 177.858 176.000 -0.460 0.000 0.975 92 Q CA 1.297 56.597 55.803 -0.838 0.000 0.866 92 Q CB -0.099 28.320 28.738 -0.530 0.000 0.915 92 Q HN 0.702 nan 8.270 nan 0.000 0.440 93 K N -0.105 120.158 120.400 -0.229 0.000 2.211 93 K HA 0.097 4.416 4.320 -0.000 0.000 0.201 93 K C 1.930 178.446 176.600 -0.139 0.000 1.052 93 K CA 0.797 56.988 56.287 -0.159 0.000 0.973 93 K CB 0.145 32.581 32.500 -0.107 0.000 0.766 93 K HN 0.062 nan 8.250 nan 0.000 0.466 94 A N 0.979 123.749 122.820 -0.084 0.000 2.067 94 A HA 0.155 4.475 4.320 -0.000 0.000 0.217 94 A C 1.281 178.869 177.584 0.007 0.000 1.156 94 A CA 0.981 52.959 52.037 -0.100 0.000 0.683 94 A CB -0.277 18.751 19.000 0.047 0.000 0.808 94 A HN 0.380 nan 8.150 nan 0.000 0.455 95 G N -2.114 106.767 108.800 0.136 0.000 2.325 95 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.248 95 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.248 95 G C -0.350 174.938 174.900 0.646 0.000 1.108 95 G CA 0.131 45.425 45.100 0.323 0.000 0.881 95 G HN 0.746 nan 8.290 nan 0.000 0.494 96 Y N 1.619 122.211 120.300 0.486 0.000 2.326 96 Y HA 0.665 5.215 4.550 -0.000 0.000 0.331 96 Y C 0.304 176.592 175.900 0.648 0.000 0.962 96 Y CA -1.088 57.285 58.100 0.456 0.000 1.167 96 Y CB 0.745 39.373 38.460 0.281 0.000 1.148 96 Y HN 0.415 nan 8.280 nan 0.000 0.463 97 W N 5.557 127.008 121.300 0.251 0.000 3.017 97 W HA 0.750 5.410 4.660 -0.000 0.000 0.341 97 W C -2.277 174.317 176.519 0.124 0.000 1.180 97 W CA -1.592 55.951 57.345 0.330 0.000 1.097 97 W CB 0.540 30.131 29.460 0.218 0.000 1.468 97 W HN 0.283 nan 8.180 nan 0.000 0.584 98 I N 1.694 122.501 120.570 0.396 0.000 2.493 98 I HA 0.648 4.818 4.170 -0.000 0.000 0.298 98 I C 0.011 176.263 176.117 0.225 0.000 0.998 98 I CA -0.734 60.655 61.300 0.150 0.000 1.137 98 I CB 1.678 39.786 38.000 0.181 0.000 1.310 98 I HN 0.559 nan 8.210 nan 0.000 0.445 99 A N 5.174 128.041 122.820 0.079 0.000 2.386 99 A HA 0.760 5.080 4.320 -0.000 0.000 0.311 99 A C -0.746 176.994 177.584 0.260 0.000 1.068 99 A CA -0.750 51.418 52.037 0.218 0.000 0.743 99 A CB 1.214 20.337 19.000 0.205 0.000 1.258 99 A HN 0.620 nan 8.150 nan 0.000 0.429 100 K N 2.020 122.538 120.400 0.196 0.000 2.389 100 K HA 0.605 4.925 4.320 -0.000 0.000 0.261 100 K C -1.710 174.976 176.600 0.145 0.000 1.014 100 K CA -0.204 56.184 56.287 0.169 0.000 0.920 100 K CB 1.057 33.606 32.500 0.081 0.000 1.149 100 K HN 0.446 nan 8.250 nan 0.000 0.444 101 V N 3.959 124.022 119.914 0.249 0.000 2.638 101 V HA 0.182 4.302 4.120 -0.000 0.000 0.306 101 V C -0.520 175.671 176.094 0.163 0.000 1.052 101 V CA -0.623 61.728 62.300 0.085 0.000 0.885 101 V CB 1.669 33.367 31.823 -0.208 0.000 0.999 101 V HN 0.972 nan 8.190 nan 0.000 0.424 102 D N 3.733 124.160 120.400 0.045 0.000 2.907 102 D HA -0.146 4.494 4.640 -0.000 0.000 0.226 102 D C 1.331 177.670 176.300 0.064 0.000 1.141 102 D CA 2.126 56.156 54.000 0.050 0.000 0.779 102 D CB -1.024 39.824 40.800 0.081 0.000 1.095 102 D HN 1.444 nan 8.370 nan 0.000 0.430 103 G N -2.388 106.444 108.800 0.054 0.000 2.353 103 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.258 103 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.258 103 G C 0.731 175.657 174.900 0.043 0.000 1.013 103 G CA 0.570 45.693 45.100 0.039 0.000 0.622 103 G HN 0.779 nan 8.290 nan 0.000 0.535 104 V N 2.241 122.198 119.914 0.073 0.000 3.376 104 V HA 0.555 4.674 4.120 -0.000 0.000 0.303 104 V C 0.963 177.025 176.094 -0.053 0.000 1.100 104 V CA 0.178 62.465 62.300 -0.022 0.000 1.126 104 V CB 1.252 33.035 31.823 -0.067 0.000 1.085 104 V HN 0.337 nan 8.190 nan 0.000 0.480 105 M N 1.729 121.143 119.600 -0.311 0.000 2.383 105 M HA 0.537 5.017 4.480 -0.000 0.000 0.325 105 M C -1.387 174.580 176.300 -0.555 0.000 1.092 105 M CA -0.460 54.700 55.300 -0.232 0.000 0.961 105 M CB 1.482 34.006 32.600 -0.126 0.000 1.672 105 M HN 0.604 nan 8.290 nan 0.000 0.438 106 Y N 0.397 120.659 120.300 -0.063 0.000 2.512 106 Y HA 0.472 5.021 4.550 -0.000 0.000 0.348 106 Y C -0.147 175.566 175.900 -0.311 0.000 0.990 106 Y CA -0.908 57.083 58.100 -0.181 0.000 1.033 106 Y CB 1.744 40.089 38.460 -0.192 0.000 1.259 106 Y HN 0.504 nan 8.280 nan 0.000 0.461 107 Q N 1.969 121.610 119.800 -0.266 0.000 2.307 107 Q HA 0.664 5.004 4.340 -0.000 0.000 0.262 107 Q C -1.310 174.194 176.000 -0.827 0.000 0.961 107 Q CA -0.975 54.558 55.803 -0.451 0.000 0.882 107 Q CB 2.675 31.282 28.738 -0.218 0.000 1.264 107 Q HN 0.436 nan 8.270 nan 0.000 0.446 108 V N 1.340 120.548 119.914 -1.176 0.000 2.448 108 V HA 0.594 4.714 4.120 -0.000 0.000 0.295 108 V C -0.401 175.093 176.094 -1.001 0.000 1.025 108 V CA -0.816 60.746 62.300 -1.229 0.000 0.859 108 V CB 1.531 32.281 31.823 -1.788 0.000 0.988 108 V HN 0.825 nan 8.190 nan 0.000 0.431 109 A N 3.022 125.430 122.820 -0.688 0.000 2.322 109 A HA 0.555 4.875 4.320 -0.000 0.000 0.327 109 A C -0.347 177.309 177.584 0.121 0.000 1.394 109 A CA -0.579 51.213 52.037 -0.408 0.000 0.921 109 A CB -0.104 18.447 19.000 -0.748 0.000 1.153 109 A HN 0.766 nan 8.150 nan 0.000 0.523 110 D N 2.162 122.793 120.400 0.384 0.000 2.342 110 D HA 0.151 4.791 4.640 -0.000 0.000 0.260 110 D C -0.804 175.749 176.300 0.422 0.000 1.278 110 D CA 0.927 55.167 54.000 0.399 0.000 0.910 110 D CB 0.056 41.064 40.800 0.346 0.000 1.079 110 D HN 0.434 nan 8.370 nan 0.000 0.496 111 Y N 2.514 122.967 120.300 0.256 0.000 2.556 111 Y HA 0.196 4.745 4.550 -0.000 0.000 0.352 111 Y C 1.156 177.121 175.900 0.109 0.000 1.006 111 Y CA -0.265 57.990 58.100 0.257 0.000 1.277 111 Y CB 0.318 38.932 38.460 0.258 0.000 1.136 111 Y HN -0.030 nan 8.280 nan 0.000 0.523 112 R N 1.797 122.349 120.500 0.087 0.000 2.573 112 R HA 0.273 4.612 4.340 -0.000 0.000 0.272 112 R C -0.181 176.105 176.300 -0.025 0.000 1.009 112 R CA -0.975 55.069 56.100 -0.093 0.000 1.059 112 R CB 0.772 30.756 30.300 -0.527 0.000 1.112 112 R HN 0.592 nan 8.270 nan 0.000 0.517 113 D N 0.275 120.653 120.400 -0.036 0.000 2.506 113 D HA -0.020 4.620 4.640 -0.000 0.000 0.272 113 D C 0.607 176.902 176.300 -0.008 0.000 1.214 113 D CA -0.441 53.556 54.000 -0.005 0.000 1.067 113 D CB 0.503 41.304 40.800 0.002 0.000 1.117 113 D HN 0.212 nan 8.370 nan 0.000 0.578 114 Q N -0.512 119.290 119.800 0.002 0.000 2.248 114 Q HA -0.102 4.238 4.340 -0.000 0.000 0.208 114 Q C 0.355 176.356 176.000 0.003 0.000 0.984 114 Q CA 1.100 56.910 55.803 0.013 0.000 0.875 114 Q CB -0.406 28.342 28.738 0.017 0.000 0.910 114 Q HN 0.528 nan 8.270 nan 0.000 0.433 115 N N -0.535 118.156 118.700 -0.014 0.000 2.321 115 N HA 0.146 4.886 4.740 -0.000 0.000 0.242 115 N C 0.431 175.909 175.510 -0.053 0.000 1.141 115 N CA 0.612 53.648 53.050 -0.023 0.000 0.864 115 N CB 1.083 39.562 38.487 -0.014 0.000 1.100 115 N HN 0.265 nan 8.380 nan 0.000 0.510 116 G N 1.554 110.298 108.800 -0.093 0.000 2.258 116 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.274 116 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.274 116 G C -0.293 174.520 174.900 -0.147 0.000 1.021 116 G CA -0.107 44.884 45.100 -0.182 0.000 0.798 116 G HN 0.345 nan 8.290 nan 0.000 0.507 117 N N 0.153 118.797 118.700 -0.095 0.000 2.426 117 N HA 0.377 5.117 4.740 -0.000 0.000 0.275 117 N C 0.826 176.313 175.510 -0.038 0.000 1.019 117 N CA -0.438 52.581 53.050 -0.052 0.000 0.941 117 N CB 1.156 39.631 38.487 -0.020 0.000 1.123 117 N HN 0.286 nan 8.380 nan 0.000 0.486 118 I N 1.859 122.421 120.570 -0.014 0.000 2.668 118 I HA -0.098 4.072 4.170 -0.000 0.000 0.285 118 I C 1.400 177.555 176.117 0.064 0.000 1.168 118 I CA -0.010 61.313 61.300 0.038 0.000 1.424 118 I CB 0.529 38.577 38.000 0.079 0.000 1.377 118 I HN 0.284 nan 8.210 nan 0.000 0.560 119 V N 4.258 124.229 119.914 0.095 0.000 2.908 119 V HA 0.049 4.168 4.120 -0.000 0.000 0.240 119 V C 0.661 176.824 176.094 0.115 0.000 1.117 119 V CA 0.979 63.337 62.300 0.097 0.000 1.133 119 V CB 0.568 32.451 31.823 0.100 0.000 0.857 119 V HN 0.910 nan 8.190 nan 0.000 0.478 120 S N -0.776 115.015 115.700 0.152 0.000 2.638 120 S HA 0.771 5.241 4.470 -0.000 0.000 0.274 120 S C -1.317 173.329 174.600 0.077 0.000 1.157 120 S CA -0.796 57.455 58.200 0.085 0.000 0.826 120 S CB 2.688 65.946 63.200 0.096 0.000 1.139 120 S HN 0.283 nan 8.310 nan 0.000 0.474 121 Q N -0.192 119.539 119.800 -0.114 0.000 2.416 121 Q HA 0.547 4.887 4.340 -0.000 0.000 0.281 121 Q C -1.749 174.002 176.000 -0.415 0.000 1.067 121 Q CA -0.780 54.942 55.803 -0.135 0.000 0.809 121 Q CB 2.874 31.515 28.738 -0.161 0.000 1.418 121 Q HN 0.696 nan 8.270 nan 0.000 0.411 122 K N 1.426 121.589 120.400 -0.395 0.000 2.450 122 K HA 0.546 4.866 4.320 -0.000 0.000 0.257 122 K C -1.538 174.720 176.600 -0.569 0.000 0.953 122 K CA -0.421 55.568 56.287 -0.498 0.000 0.844 122 K CB 1.455 33.720 32.500 -0.393 0.000 1.103 122 K HN 0.370 nan 8.250 nan 0.000 0.429 123 V N 5.253 124.809 119.914 -0.597 0.000 2.459 123 V HA 0.575 4.694 4.120 -0.000 0.000 0.295 123 V C -0.416 175.394 176.094 -0.474 0.000 1.029 123 V CA -0.789 61.114 62.300 -0.662 0.000 0.874 123 V CB 1.444 32.707 31.823 -0.934 0.000 0.985 123 V HN 0.856 nan 8.190 nan 0.000 0.438 124 R N 2.386 122.636 120.500 -0.416 0.000 2.808 124 R HA 0.786 5.126 4.340 -0.000 0.000 0.272 124 R C -1.494 174.708 176.300 -0.164 0.000 0.995 124 R CA -0.922 55.008 56.100 -0.284 0.000 0.917 124 R CB 2.373 32.404 30.300 -0.447 0.000 1.217 124 R HN 0.663 nan 8.270 nan 0.000 0.471 125 D N 0.458 120.789 120.400 -0.115 0.000 2.712 125 D HA 0.245 4.885 4.640 -0.000 0.000 0.252 125 D C 0.191 176.417 176.300 -0.123 0.000 1.123 125 D CA -0.754 53.125 54.000 -0.202 0.000 1.109 125 D CB 0.732 41.366 40.800 -0.276 0.000 1.313 125 D HN 0.316 nan 8.370 nan 0.000 0.629 126 K N 0.210 120.526 120.400 -0.141 0.000 2.001 126 K HA -0.129 4.191 4.320 -0.000 0.000 0.214 126 K C 1.275 177.857 176.600 -0.031 0.000 1.050 126 K CA 1.582 57.824 56.287 -0.076 0.000 0.934 126 K CB -0.722 31.730 32.500 -0.080 0.000 0.718 126 K HN 0.490 nan 8.250 nan 0.000 0.443 127 D N 1.168 121.554 120.400 -0.025 0.000 2.384 127 D HA -0.092 4.548 4.640 -0.000 0.000 0.222 127 D C -0.216 176.108 176.300 0.040 0.000 0.976 127 D CA 0.454 54.459 54.000 0.007 0.000 0.915 127 D CB -0.118 40.688 40.800 0.010 0.000 0.896 127 D HN 0.242 nan 8.370 nan 0.000 0.523 128 K N 0.599 121.027 120.400 0.047 0.000 3.795 128 K HA -0.099 4.221 4.320 -0.000 0.000 0.287 128 K C -0.937 175.798 176.600 0.225 0.000 1.083 128 K CA 0.107 56.471 56.287 0.127 0.000 0.875 128 K CB -1.341 31.248 32.500 0.148 0.000 1.413 128 K HN 0.149 nan 8.250 nan 0.000 0.447 129 N N 1.656 120.469 118.700 0.189 0.000 2.417 129 N HA 0.294 5.034 4.740 -0.000 0.000 0.274 129 N C -0.417 175.277 175.510 0.308 0.000 0.987 129 N CA -0.436 52.761 53.050 0.245 0.000 0.912 129 N CB 0.604 39.173 38.487 0.137 0.000 1.177 129 N HN -0.003 nan 8.380 nan 0.000 0.490 130 F N 1.431 121.374 119.950 -0.011 0.000 2.429 130 F HA 0.310 4.837 4.527 -0.000 0.000 0.348 130 F C 0.984 176.773 175.800 -0.019 0.000 1.109 130 F CA -0.309 57.670 58.000 -0.034 0.000 1.232 130 F CB 0.598 39.583 39.000 -0.026 0.000 1.157 130 F HN 0.249 nan 8.300 nan 0.000 0.564 131 K N 1.153 121.580 120.400 0.045 0.000 2.535 131 K HA 0.497 4.817 4.320 -0.000 0.000 0.251 131 K C -1.337 175.211 176.600 -0.087 0.000 0.942 131 K CA -0.465 55.841 56.287 0.031 0.000 0.798 131 K CB 1.464 33.953 32.500 -0.019 0.000 1.267 131 K HN 0.680 nan 8.250 nan 0.000 0.434 132 T N 1.396 115.963 114.554 0.021 0.000 2.952 132 T HA 0.619 4.968 4.350 -0.000 0.000 0.286 132 T C -0.531 174.189 174.700 0.033 0.000 1.024 132 T CA -0.697 61.351 62.100 -0.086 0.000 1.029 132 T CB 1.556 70.397 68.868 -0.044 0.000 1.094 132 T HN 0.737 nan 8.240 nan 0.000 0.515 133 T N -2.124 112.394 114.554 -0.061 0.000 2.889 133 T HA 0.715 5.065 4.350 -0.000 0.000 0.315 133 T C 0.282 175.008 174.700 0.044 0.000 1.291 133 T CA 0.003 62.144 62.100 0.068 0.000 1.028 133 T CB 1.375 70.273 68.868 0.050 0.000 1.235 133 T HN 1.502 nan 8.240 nan 0.000 0.491 134 G N 1.523 110.385 108.800 0.103 0.000 2.525 134 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.248 134 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.248 134 G C -0.147 174.805 174.900 0.087 0.000 1.238 134 G CA -0.192 44.963 45.100 0.091 0.000 0.926 134 G HN 1.654 nan 8.290 nan 0.000 0.574 135 S N 0.307 116.062 115.700 0.091 0.000 2.457 135 S HA 0.416 4.885 4.470 -0.000 0.000 0.216 135 S C -0.193 174.487 174.600 0.133 0.000 1.392 135 S CA -0.273 57.984 58.200 0.096 0.000 1.102 135 S CB 0.865 64.109 63.200 0.073 0.000 1.114 135 S HN 0.764 nan 8.310 nan 0.000 0.484 136 H N 3.245 122.318 119.070 0.006 0.000 3.195 136 H HA 0.239 4.795 4.556 -0.000 0.000 0.241 136 H C 0.532 175.922 175.328 0.104 0.000 1.823 136 H CA -0.097 55.936 56.048 -0.025 0.000 1.466 136 H CB -0.546 29.173 29.762 -0.072 0.000 1.819 136 H HN 0.434 nan 8.280 nan 0.000 0.575 137 K N 0.466 120.885 120.400 0.032 0.000 2.159 137 K HA 0.035 4.354 4.320 -0.000 0.000 0.242 137 K C 1.589 178.216 176.600 0.046 0.000 1.043 137 K CA 0.192 56.494 56.287 0.026 0.000 0.856 137 K CB 0.512 33.026 32.500 0.022 0.000 1.072 137 K HN 0.308 nan 8.250 nan 0.000 0.514 138 S N 1.422 117.139 115.700 0.028 0.000 2.382 138 S HA -0.139 4.330 4.470 -0.000 0.000 0.228 138 S C 1.092 175.733 174.600 0.068 0.000 1.027 138 S CA 1.756 59.982 58.200 0.044 0.000 0.991 138 S CB -0.312 62.887 63.200 -0.002 0.000 0.823 138 S HN 0.744 nan 8.310 nan 0.000 0.469 139 D N 1.680 122.092 120.400 0.020 0.000 2.324 139 D HA 0.185 4.824 4.640 -0.000 0.000 0.235 139 D C 0.375 176.662 176.300 -0.023 0.000 1.095 139 D CA -0.001 53.993 54.000 -0.010 0.000 0.871 139 D CB -0.517 40.265 40.800 -0.030 0.000 0.906 139 D HN 0.238 nan 8.370 nan 0.000 0.522 140 A N 0.864 123.654 122.820 -0.051 0.000 2.553 140 A HA 0.252 4.572 4.320 -0.000 0.000 0.258 140 A C 0.042 177.721 177.584 0.159 0.000 1.069 140 A CA 0.165 52.179 52.037 -0.038 0.000 0.767 140 A CB -0.242 18.378 19.000 -0.633 0.000 0.997 140 A HN 0.457 nan 8.150 nan 0.000 0.512 141 L N 3.971 125.367 121.223 0.288 0.000 2.485 141 L HA 0.249 4.589 4.340 -0.000 0.000 0.260 141 L C -0.565 176.392 176.870 0.145 0.000 0.998 141 L CA -0.664 54.307 54.840 0.219 0.000 0.883 141 L CB 1.009 43.086 42.059 0.030 0.000 1.196 141 L HN 0.805 nan 8.230 nan 0.000 0.443 142 F N 3.303 123.140 119.950 -0.189 0.000 2.593 142 F HA 0.326 4.852 4.527 -0.000 0.000 0.393 142 F C 1.318 177.019 175.800 -0.166 0.000 1.037 142 F CA 1.529 59.166 58.000 -0.606 0.000 1.195 142 F CB 0.620 39.227 39.000 -0.655 0.000 1.034 142 F HN 0.727 nan 8.300 nan 0.000 0.552 143 G N 4.620 112.969 108.800 -0.752 0.000 2.258 143 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.233 143 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.233 143 G C 1.453 176.129 174.900 -0.373 0.000 1.006 143 G CA 0.424 45.167 45.100 -0.595 0.000 0.620 143 G HN 0.799 nan 8.290 nan 0.000 0.511 144 K N 0.826 121.142 120.400 -0.140 0.000 2.144 144 K HA -0.298 4.022 4.320 -0.000 0.000 0.209 144 K C 2.116 178.627 176.600 -0.148 0.000 1.047 144 K CA 2.555 58.789 56.287 -0.087 0.000 0.927 144 K CB -0.399 31.951 32.500 -0.249 0.000 0.716 144 K HN 0.880 nan 8.250 nan 0.000 0.454 145 H N -1.050 117.900 119.070 -0.200 0.000 2.559 145 H HA 0.024 4.580 4.556 -0.000 0.000 0.273 145 H C 1.507 176.664 175.328 -0.285 0.000 1.000 145 H CA 0.965 56.897 56.048 -0.194 0.000 1.195 145 H CB -0.116 29.541 29.762 -0.174 0.000 1.368 145 H HN 0.203 nan 8.280 nan 0.000 0.592 146 L N -1.156 119.454 121.223 -1.021 0.000 2.446 146 L HA 0.158 4.498 4.340 -0.000 0.000 0.219 146 L C -0.155 176.012 176.870 -1.170 0.000 1.116 146 L CA -0.076 53.976 54.840 -1.314 0.000 0.844 146 L CB 0.067 40.931 42.059 -1.993 0.000 0.970 146 L HN 0.293 nan 8.230 nan 0.000 0.457 147 W N -1.155 120.176 121.300 0.050 0.000 2.538 147 W HA 0.346 5.006 4.660 -0.000 0.000 0.322 147 W C 0.020 176.692 176.519 0.256 0.000 1.028 147 W CA -0.702 56.749 57.345 0.178 0.000 1.228 147 W CB 0.334 29.976 29.460 0.303 0.000 1.356 147 W HN -0.231 nan 8.180 nan 0.000 0.452 148 N N 2.611 121.493 118.700 0.303 0.000 2.597 148 N HA 0.406 5.146 4.740 -0.000 0.000 0.269 148 N C 0.589 176.121 175.510 0.037 0.000 1.204 148 N CA 0.849 54.008 53.050 0.181 0.000 0.947 148 N CB 0.308 38.850 38.487 0.091 0.000 1.258 148 N HN 0.775 nan 8.380 nan 0.000 0.508 149 G N -1.332 107.425 108.800 -0.071 0.000 2.512 149 G HA2 0.310 4.270 3.960 -0.000 0.000 0.210 149 G HA3 0.310 4.270 3.960 -0.000 0.000 0.210 149 G C 0.055 174.291 174.900 -1.106 0.000 1.295 149 G CA -0.345 44.175 45.100 -0.967 0.000 0.934 149 G HN 0.851 nan 8.290 nan 0.000 0.554 150 G N -1.787 106.452 108.800 -0.934 0.000 2.278 150 G HA2 0.481 4.441 3.960 -0.000 0.000 0.265 150 G HA3 0.481 4.441 3.960 -0.000 0.000 0.265 150 G C 0.508 175.271 174.900 -0.229 0.000 1.329 150 G CA 0.607 45.473 45.100 -0.390 0.000 1.017 150 G HN 1.206 nan 8.290 nan 0.000 0.472 151 K N 0.211 120.613 120.400 0.003 0.000 2.063 151 K HA 0.228 4.548 4.320 -0.000 0.000 0.204 151 K C 0.656 177.328 176.600 0.120 0.000 1.039 151 K CA 1.120 57.432 56.287 0.043 0.000 0.957 151 K CB -0.193 32.339 32.500 0.053 0.000 0.764 151 K HN 0.495 nan 8.250 nan 0.000 0.447 152 K N -0.074 120.422 120.400 0.161 0.000 2.443 152 K HA 0.452 4.772 4.320 -0.000 0.000 0.251 152 K C -1.060 175.563 176.600 0.039 0.000 0.972 152 K CA -0.741 55.595 56.287 0.082 0.000 0.833 152 K CB 2.555 35.020 32.500 -0.058 0.000 1.317 152 K HN 0.035 nan 8.250 nan 0.000 0.441 153 I N 1.063 121.481 120.570 -0.254 0.000 2.571 153 I HA 0.250 4.419 4.170 -0.000 0.000 0.289 153 I C -1.518 174.334 176.117 -0.442 0.000 1.115 153 I CA -0.939 60.031 61.300 -0.549 0.000 1.045 153 I CB 1.753 38.997 38.000 -1.259 0.000 1.238 153 I HN 0.259 nan 8.210 nan 0.000 0.424 154 V N 7.541 127.228 119.914 -0.379 0.000 2.481 154 V HA 0.373 4.493 4.120 -0.000 0.000 0.286 154 V C -0.234 175.742 176.094 -0.196 0.000 1.042 154 V CA -0.519 61.616 62.300 -0.275 0.000 0.928 154 V CB 1.650 33.321 31.823 -0.253 0.000 0.986 154 V HN 0.472 nan 8.190 nan 0.000 0.462 155 V N 4.832 124.674 119.914 -0.120 0.000 2.266 155 V HA 0.271 4.391 4.120 -0.000 0.000 0.271 155 V C 0.701 176.876 176.094 0.135 0.000 1.032 155 V CA -0.419 61.892 62.300 0.018 0.000 0.806 155 V CB 1.046 32.876 31.823 0.011 0.000 1.052 155 V HN 1.079 nan 8.190 nan 0.000 0.449 156 T N 0.377 114.973 114.554 0.071 0.000 2.715 156 T HA 0.211 4.561 4.350 -0.000 0.000 0.320 156 T C 0.966 175.638 174.700 -0.046 0.000 1.046 156 T CA 0.322 62.461 62.100 0.066 0.000 0.983 156 T CB 1.507 70.398 68.868 0.037 0.000 1.183 156 T HN 0.601 nan 8.240 nan 0.000 0.522 157 E N -0.233 119.920 120.200 -0.077 0.000 2.099 157 E HA 0.248 4.597 4.350 -0.000 0.000 0.191 157 E C 0.999 177.562 176.600 -0.062 0.000 0.962 157 E CA 0.182 56.458 56.400 -0.207 0.000 0.826 157 E CB -0.207 29.407 29.700 -0.144 0.000 0.788 157 E HN 0.837 nan 8.360 nan 0.000 0.461 158 G N -0.189 108.615 108.800 0.006 0.000 2.453 158 G HA2 0.198 4.158 3.960 -0.000 0.000 0.323 158 G HA3 0.198 4.158 3.960 -0.000 0.000 0.323 158 G C -0.303 174.620 174.900 0.037 0.000 1.198 158 G CA -0.414 44.713 45.100 0.045 0.000 0.959 158 G HN 0.054 nan 8.290 nan 0.000 0.482 159 E N 0.634 120.837 120.200 0.005 0.000 2.136 159 E HA -0.206 4.143 4.350 -0.000 0.000 0.202 159 E C 2.204 178.778 176.600 -0.043 0.000 1.019 159 E CA 1.350 57.721 56.400 -0.049 0.000 0.819 159 E CB -0.081 29.388 29.700 -0.385 0.000 0.739 159 E HN 0.593 nan 8.360 nan 0.000 0.458 160 I N 0.895 121.406 120.570 -0.099 0.000 2.394 160 I HA -0.211 3.958 4.170 -0.000 0.000 0.251 160 I C 1.309 177.378 176.117 -0.081 0.000 1.136 160 I CA 0.880 62.090 61.300 -0.150 0.000 1.425 160 I CB -0.243 37.676 38.000 -0.134 0.000 1.079 160 I HN 0.071 nan 8.210 nan 0.000 0.425 161 D N 0.712 121.095 120.400 -0.028 0.000 2.123 161 D HA -0.183 4.456 4.640 -0.000 0.000 0.200 161 D C 2.124 178.414 176.300 -0.017 0.000 0.976 161 D CA 0.969 54.958 54.000 -0.018 0.000 0.831 161 D CB -0.272 40.534 40.800 0.009 0.000 0.974 161 D HN 0.172 nan 8.370 nan 0.000 0.469 162 M N 0.564 120.180 119.600 0.027 0.000 2.108 162 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 162 M C 1.991 178.307 176.300 0.027 0.000 1.066 162 M CA 1.204 56.539 55.300 0.059 0.000 1.107 162 M CB -0.556 32.156 32.600 0.187 0.000 1.356 162 M HN 0.032 nan 8.290 nan 0.000 0.406 163 L N -0.479 120.750 121.223 0.010 0.000 2.046 163 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 163 L C 2.339 179.145 176.870 -0.106 0.000 1.077 163 L CA 1.757 56.569 54.840 -0.046 0.000 0.747 163 L CB -0.909 41.063 42.059 -0.144 0.000 0.896 163 L HN 0.334 nan 8.230 nan 0.000 0.432 164 T N -0.614 113.853 114.554 -0.145 0.000 2.674 164 T HA -0.182 4.168 4.350 -0.000 0.000 0.265 164 T C 1.961 176.546 174.700 -0.191 0.000 1.039 164 T CA 1.567 63.519 62.100 -0.247 0.000 1.150 164 T CB -0.260 68.476 68.868 -0.219 0.000 0.864 164 T HN 0.064 nan 8.240 nan 0.000 0.427 165 V N 1.650 121.490 119.914 -0.123 0.000 2.380 165 V HA -0.247 3.873 4.120 -0.000 0.000 0.251 165 V C 2.488 178.522 176.094 -0.100 0.000 1.063 165 V CA 1.737 63.966 62.300 -0.119 0.000 1.055 165 V CB -0.662 31.080 31.823 -0.134 0.000 0.657 165 V HN 0.502 nan 8.190 nan 0.000 0.455 166 M N -1.201 118.358 119.600 -0.069 0.000 2.132 166 M HA -0.142 4.337 4.480 -0.000 0.000 0.263 166 M C 2.372 178.664 176.300 -0.013 0.000 1.065 166 M CA 1.574 56.861 55.300 -0.020 0.000 1.122 166 M CB -0.531 32.082 32.600 0.021 0.000 1.365 166 M HN 0.309 nan 8.290 nan 0.000 0.411 167 E N 0.903 121.070 120.200 -0.055 0.000 2.035 167 E HA -0.206 4.144 4.350 -0.000 0.000 0.204 167 E C 1.990 178.599 176.600 0.014 0.000 1.025 167 E CA 1.498 57.874 56.400 -0.039 0.000 0.835 167 E CB -0.624 28.999 29.700 -0.129 0.000 0.764 167 E HN 0.523 nan 8.360 nan 0.000 0.457 168 L N 0.393 121.615 121.223 -0.002 0.000 2.261 168 L HA -0.202 4.138 4.340 -0.000 0.000 0.216 168 L C 2.105 179.045 176.870 0.117 0.000 1.114 168 L CA 1.100 55.983 54.840 0.072 0.000 0.777 168 L CB -0.368 41.726 42.059 0.059 0.000 0.910 168 L HN 0.137 nan 8.230 nan 0.000 0.440 169 Q N -0.974 118.882 119.800 0.092 0.000 2.247 169 Q HA 0.009 4.349 4.340 -0.000 0.000 0.211 169 Q C -0.252 175.866 176.000 0.196 0.000 0.861 169 Q CA -0.094 55.821 55.803 0.187 0.000 0.949 169 Q CB 0.556 29.354 28.738 0.100 0.000 1.115 169 Q HN 0.221 nan 8.270 nan 0.000 0.507 170 D N -0.480 119.994 120.400 0.122 0.000 2.746 170 D HA -0.193 4.447 4.640 -0.000 0.000 0.236 170 D C -0.438 175.909 176.300 0.079 0.000 1.129 170 D CA 0.562 54.619 54.000 0.095 0.000 0.691 170 D CB -1.667 39.198 40.800 0.108 0.000 1.077 170 D HN 0.499 nan 8.370 nan 0.000 0.432 171 C N -1.356 117.993 119.300 0.081 0.000 4.104 171 C HA -0.264 4.196 4.460 -0.000 0.000 0.295 171 C C 1.727 176.801 174.990 0.141 0.000 1.491 171 C CA 1.213 60.301 59.018 0.117 0.000 2.053 171 C CB -2.121 25.672 27.740 0.087 0.000 1.287 171 C HN 0.600 nan 8.230 nan 0.000 0.771 172 K N -1.560 118.847 120.400 0.013 0.000 2.374 172 K HA 0.216 4.536 4.320 -0.000 0.000 0.196 172 K C -0.111 176.054 176.600 -0.725 0.000 1.023 172 K CA 0.663 56.788 56.287 -0.270 0.000 1.103 172 K CB 0.365 32.634 32.500 -0.386 0.000 0.848 172 K HN 0.664 nan 8.250 nan 0.000 0.528 173 Y N -0.045 120.150 120.300 -0.175 0.000 2.524 173 Y HA 0.264 4.813 4.550 -0.000 0.000 0.347 173 Y C -2.550 172.599 175.900 -1.250 0.000 1.005 173 Y CA -3.172 54.627 58.100 -0.503 0.000 1.025 173 Y CB 1.200 39.464 38.460 -0.326 0.000 1.275 173 Y HN -0.201 nan 8.280 nan 0.000 0.460 174 P HA -0.034 nan 4.420 nan 0.000 0.255 174 P C -1.202 175.470 177.300 -1.046 0.000 1.161 174 P CA 0.700 62.728 63.100 -1.787 0.000 0.768 174 P CB 0.122 31.453 31.700 -0.615 0.000 0.746 175 V N 4.751 124.145 119.914 -0.868 0.000 2.777 175 V HA 0.528 4.648 4.120 -0.000 0.000 0.306 175 V C 0.135 176.255 176.094 0.043 0.000 1.112 175 V CA -0.722 61.412 62.300 -0.278 0.000 0.917 175 V CB 2.365 34.082 31.823 -0.176 0.000 1.018 175 V HN 0.392 nan 8.190 nan 0.000 0.426 176 V N 0.868 120.826 119.914 0.074 0.000 3.160 176 V HA 0.967 5.087 4.120 -0.000 0.000 0.310 176 V C -0.411 175.789 176.094 0.176 0.000 1.181 176 V CA -0.490 61.918 62.300 0.180 0.000 1.047 176 V CB 2.063 34.065 31.823 0.299 0.000 1.068 176 V HN 0.836 nan 8.190 nan 0.000 0.441 177 S N 0.325 116.160 115.700 0.224 0.000 2.759 177 S HA 0.830 5.300 4.470 -0.000 0.000 0.310 177 S C -0.840 173.890 174.600 0.217 0.000 1.123 177 S CA -0.879 57.447 58.200 0.210 0.000 0.959 177 S CB 1.461 64.828 63.200 0.278 0.000 1.172 177 S HN 0.789 nan 8.310 nan 0.000 0.539 178 L N 1.860 123.168 121.223 0.142 0.000 2.309 178 L HA 0.452 4.792 4.340 -0.000 0.000 0.282 178 L C 1.713 178.678 176.870 0.159 0.000 1.036 178 L CA -0.572 54.338 54.840 0.118 0.000 0.806 178 L CB 1.283 43.325 42.059 -0.028 0.000 1.220 178 L HN 0.967 nan 8.230 nan 0.000 0.429 179 G N 0.531 109.372 108.800 0.069 0.000 2.453 179 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.215 179 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.215 179 G C 0.596 175.280 174.900 -0.360 0.000 1.201 179 G CA 0.529 45.478 45.100 -0.251 0.000 0.784 179 G HN 0.770 nan 8.290 nan 0.000 0.545 180 H N 0.203 119.295 119.070 0.036 0.000 2.533 180 H HA 0.512 5.068 4.556 -0.000 0.000 0.281 180 H C 1.243 176.604 175.328 0.055 0.000 1.238 180 H CA -0.369 55.721 56.048 0.070 0.000 1.024 180 H CB -0.234 29.537 29.762 0.014 0.000 1.604 180 H HN 0.644 nan 8.280 nan 0.000 0.531 181 G N 0.676 109.546 108.800 0.117 0.000 2.692 181 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.248 181 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.248 181 G C 1.350 176.248 174.900 -0.003 0.000 1.340 181 G CA 0.115 45.249 45.100 0.057 0.000 0.896 181 G HN 0.640 nan 8.290 nan 0.000 0.570 182 A N -0.619 122.185 122.820 -0.027 0.000 1.873 182 A HA -0.010 4.309 4.320 -0.000 0.000 0.218 182 A C 2.990 180.590 177.584 0.028 0.000 1.193 182 A CA 3.967 55.988 52.037 -0.028 0.000 0.629 182 A CB -1.338 17.668 19.000 0.010 0.000 0.826 182 A HN 2.426 nan 8.150 nan 0.000 0.447 183 S N 0.669 116.389 115.700 0.033 0.000 2.377 183 S HA -0.194 4.276 4.470 -0.000 0.000 0.224 183 S C 2.094 176.727 174.600 0.056 0.000 1.042 183 S CA 1.915 60.140 58.200 0.042 0.000 1.086 183 S CB -1.216 61.999 63.200 0.024 0.000 0.995 183 S HN 1.303 nan 8.310 nan 0.000 0.428 184 A N 2.186 125.045 122.820 0.065 0.000 2.186 184 A HA 0.294 4.614 4.320 -0.000 0.000 0.219 184 A C 2.424 180.068 177.584 0.101 0.000 1.159 184 A CA 1.665 53.748 52.037 0.076 0.000 0.680 184 A CB -1.551 17.526 19.000 0.129 0.000 0.787 184 A HN 1.073 nan 8.150 nan 0.000 0.467 185 A N 0.361 123.240 122.820 0.099 0.000 1.935 185 A HA -0.371 3.949 4.320 -0.000 0.000 0.224 185 A C 2.105 179.807 177.584 0.198 0.000 1.324 185 A CA 2.573 54.697 52.037 0.145 0.000 0.686 185 A CB -0.645 18.479 19.000 0.206 0.000 0.837 185 A HN 0.611 nan 8.150 nan 0.000 0.481 186 K N -0.781 119.715 120.400 0.160 0.000 2.025 186 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 186 K C 2.294 178.977 176.600 0.137 0.000 1.049 186 K CA 1.753 58.129 56.287 0.148 0.000 0.933 186 K CB -0.202 32.362 32.500 0.107 0.000 0.714 186 K HN 0.501 nan 8.250 nan 0.000 0.438 187 K N -0.241 120.221 120.400 0.103 0.000 2.057 187 K HA -0.102 4.217 4.320 -0.000 0.000 0.206 187 K C 1.847 178.508 176.600 0.102 0.000 1.050 187 K CA 1.848 58.184 56.287 0.082 0.000 0.935 187 K CB -0.031 32.491 32.500 0.037 0.000 0.715 187 K HN 0.132 nan 8.250 nan 0.000 0.439 188 T N 0.439 115.068 114.554 0.126 0.000 2.746 188 T HA -0.158 4.191 4.350 -0.000 0.000 0.267 188 T C 2.022 176.808 174.700 0.143 0.000 1.039 188 T CA 1.442 63.620 62.100 0.131 0.000 1.142 188 T CB -0.355 68.604 68.868 0.152 0.000 0.866 188 T HN 0.364 nan 8.240 nan 0.000 0.444 189 C N 1.562 121.002 119.300 0.234 0.000 2.466 189 C HA 0.221 4.681 4.460 -0.000 0.000 0.278 189 C C 3.216 178.375 174.990 0.280 0.000 1.288 189 C CA 0.069 59.297 59.018 0.350 0.000 1.722 189 C CB -1.440 26.552 27.740 0.421 0.000 2.017 189 C HN 0.644 nan 8.230 nan 0.000 0.488 190 A N 1.082 124.039 122.820 0.229 0.000 1.865 190 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 190 A C 2.397 180.087 177.584 0.177 0.000 1.191 190 A CA 2.218 54.383 52.037 0.213 0.000 0.623 190 A CB -1.131 17.953 19.000 0.140 0.000 0.826 190 A HN 0.586 nan 8.150 nan 0.000 0.444 191 A N -0.659 122.230 122.820 0.115 0.000 2.076 191 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 191 A C 1.661 179.281 177.584 0.059 0.000 1.160 191 A CA 1.646 53.728 52.037 0.074 0.000 0.653 191 A CB -0.420 18.608 19.000 0.047 0.000 0.801 191 A HN 0.541 nan 8.150 nan 0.000 0.455 192 N N -2.103 116.619 118.700 0.037 0.000 2.214 192 N HA 0.081 4.821 4.740 -0.000 0.000 0.214 192 N C 0.783 176.311 175.510 0.029 0.000 1.132 192 N CA -0.096 52.904 53.050 -0.084 0.000 0.856 192 N CB 0.013 38.225 38.487 -0.458 0.000 1.020 192 N HN 0.628 nan 8.380 nan 0.000 0.509 193 Y N 2.624 122.974 120.300 0.084 0.000 2.114 193 Y HA -0.325 4.225 4.550 -0.000 0.000 0.282 193 Y C 1.715 177.708 175.900 0.155 0.000 1.165 193 Y CA 2.111 60.306 58.100 0.157 0.000 1.148 193 Y CB 0.288 38.821 38.460 0.122 0.000 0.972 193 Y HN 0.046 nan 8.280 nan 0.000 0.504 194 E N -0.448 119.966 120.200 0.357 0.000 2.065 194 E HA -0.307 4.043 4.350 -0.000 0.000 0.201 194 E C 1.852 178.589 176.600 0.228 0.000 1.016 194 E CA 1.959 58.526 56.400 0.278 0.000 0.818 194 E CB -1.250 28.574 29.700 0.207 0.000 0.749 194 E HN 0.688 nan 8.360 nan 0.000 0.453 195 Y N 0.734 121.070 120.300 0.059 0.000 2.060 195 Y HA -0.171 4.379 4.550 -0.000 0.000 0.276 195 Y C 1.982 178.012 175.900 0.216 0.000 1.127 195 Y CA 1.478 59.621 58.100 0.073 0.000 1.104 195 Y CB -0.877 37.533 38.460 -0.083 0.000 0.983 195 Y HN 0.068 nan 8.280 nan 0.000 0.483 196 F N 0.295 120.203 119.950 -0.070 0.000 2.354 196 F HA -0.288 4.239 4.527 -0.000 0.000 0.300 196 F C 1.765 177.482 175.800 -0.139 0.000 1.052 196 F CA 1.061 58.921 58.000 -0.234 0.000 1.425 196 F CB -0.097 38.814 39.000 -0.148 0.000 1.095 196 F HN 0.270 nan 8.300 nan 0.000 0.560 197 D N 0.004 120.451 120.400 0.079 0.000 2.336 197 D HA -0.013 4.627 4.640 -0.000 0.000 0.228 197 D C 1.215 177.556 176.300 0.068 0.000 1.120 197 D CA 0.286 54.299 54.000 0.022 0.000 0.839 197 D CB 0.158 40.932 40.800 -0.044 0.000 0.932 197 D HN 0.430 nan 8.370 nan 0.000 0.509 198 Q N -0.882 118.991 119.800 0.122 0.000 2.319 198 Q HA 0.119 4.459 4.340 -0.000 0.000 0.202 198 Q C -0.449 175.427 176.000 -0.207 0.000 0.896 198 Q CA 0.185 55.956 55.803 -0.052 0.000 0.942 198 Q CB 0.699 29.349 28.738 -0.147 0.000 1.083 198 Q HN 0.085 nan 8.270 nan 0.000 0.510 199 F N -0.000 119.889 119.950 -0.101 0.000 2.480 199 F HA 0.255 4.782 4.527 -0.000 0.000 0.329 199 F C 1.094 176.840 175.800 -0.091 0.000 1.091 199 F CA -1.050 56.891 58.000 -0.098 0.000 0.972 199 F CB 1.279 40.196 39.000 -0.139 0.000 1.150 199 F HN -0.115 nan 8.300 nan 0.000 0.467 200 E N 0.584 120.832 120.200 0.080 0.000 2.268 200 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 200 E C -0.124 176.480 176.600 0.007 0.000 0.995 200 E CA 0.822 57.238 56.400 0.026 0.000 0.836 200 E CB 0.194 29.900 29.700 0.009 0.000 0.763 200 E HN 0.617 nan 8.360 nan 0.000 0.491 201 Q N -0.300 119.506 119.800 0.010 0.000 2.544 201 Q HA 0.605 4.945 4.340 -0.000 0.000 0.291 201 Q C -0.857 175.052 176.000 -0.152 0.000 1.068 201 Q CA -0.666 55.097 55.803 -0.065 0.000 0.785 201 Q CB 2.665 31.363 28.738 -0.067 0.000 1.481 201 Q HN -0.018 nan 8.270 nan 0.000 0.430 202 I N 2.120 122.562 120.570 -0.214 0.000 2.576 202 I HA 0.184 4.354 4.170 -0.000 0.000 0.279 202 I C -0.901 175.047 176.117 -0.282 0.000 1.114 202 I CA -0.544 60.551 61.300 -0.340 0.000 1.076 202 I CB 1.416 39.158 38.000 -0.431 0.000 1.212 202 I HN 0.445 nan 8.210 nan 0.000 0.472 203 I N 6.488 126.902 120.570 -0.260 0.000 2.270 203 I HA 0.124 4.294 4.170 -0.000 0.000 0.300 203 I C 0.611 176.618 176.117 -0.183 0.000 1.186 203 I CA -0.223 60.953 61.300 -0.206 0.000 1.431 203 I CB -0.508 37.380 38.000 -0.187 0.000 1.485 203 I HN 0.468 nan 8.210 nan 0.000 0.650 204 L N 5.936 127.017 121.223 -0.238 0.000 2.774 204 L HA 0.015 4.354 4.340 -0.000 0.000 0.284 204 L C 0.967 177.717 176.870 -0.201 0.000 1.149 204 L CA 0.488 55.144 54.840 -0.307 0.000 1.069 204 L CB -0.303 41.309 42.059 -0.745 0.000 1.407 204 L HN 0.578 nan 8.230 nan 0.000 0.460 205 M N 5.002 124.664 119.600 0.105 0.000 3.428 205 M HA 0.344 4.823 4.480 -0.000 0.000 0.229 205 M C -0.479 176.039 176.300 0.364 0.000 1.299 205 M CA -0.154 55.221 55.300 0.126 0.000 1.405 205 M CB -0.107 32.517 32.600 0.041 0.000 1.119 205 M HN 0.268 nan 8.290 nan 0.000 0.613 206 F N -0.218 119.718 119.950 -0.024 0.000 2.375 206 F HA 0.248 4.775 4.527 -0.000 0.000 0.313 206 F C 1.098 176.897 175.800 -0.002 0.000 1.176 206 F CA -1.543 56.456 58.000 -0.002 0.000 1.142 206 F CB 0.480 39.484 39.000 0.007 0.000 1.275 206 F HN 0.309 nan 8.300 nan 0.000 0.544 207 D N 0.838 121.356 120.400 0.197 0.000 2.515 207 D HA -0.083 4.556 4.640 -0.000 0.000 0.230 207 D C 0.017 176.368 176.300 0.086 0.000 1.181 207 D CA 0.585 54.648 54.000 0.105 0.000 0.875 207 D CB 0.434 41.279 40.800 0.074 0.000 1.213 207 D HN 0.224 nan 8.370 nan 0.000 0.478 208 M N 2.584 122.212 119.600 0.048 0.000 3.494 208 M HA 0.168 4.647 4.480 -0.000 0.000 0.213 208 M C -1.373 174.938 176.300 0.020 0.000 1.255 208 M CA -0.414 54.901 55.300 0.026 0.000 1.360 208 M CB -0.638 31.965 32.600 0.005 0.000 1.138 208 M HN 0.305 nan 8.290 nan 0.000 0.615 209 D N -2.928 117.489 120.400 0.029 0.000 2.665 209 D HA 0.151 4.791 4.640 -0.000 0.000 0.287 209 D C 0.480 176.796 176.300 0.026 0.000 1.266 209 D CA -0.680 53.333 54.000 0.022 0.000 0.830 209 D CB 0.360 41.172 40.800 0.021 0.000 1.356 209 D HN 0.133 nan 8.370 nan 0.000 0.437 210 E N 0.095 120.307 120.200 0.019 0.000 2.068 210 E HA -0.365 3.985 4.350 -0.000 0.000 0.207 210 E C 1.867 178.483 176.600 0.028 0.000 1.032 210 E CA 2.393 58.804 56.400 0.019 0.000 0.839 210 E CB -0.404 29.304 29.700 0.013 0.000 0.758 210 E HN 0.502 nan 8.360 nan 0.000 0.457 211 A N 0.636 123.473 122.820 0.029 0.000 1.851 211 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 211 A C 2.548 180.169 177.584 0.062 0.000 1.195 211 A CA 2.178 54.237 52.037 0.036 0.000 0.622 211 A CB -1.592 17.423 19.000 0.025 0.000 0.831 211 A HN 0.522 nan 8.150 nan 0.000 0.444 212 G N -0.679 108.163 108.800 0.071 0.000 2.469 212 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 212 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 212 G C 1.628 176.607 174.900 0.133 0.000 1.150 212 G CA 0.962 46.135 45.100 0.121 0.000 0.763 212 G HN 0.409 nan 8.290 nan 0.000 0.561 213 R N 0.519 121.063 120.500 0.073 0.000 2.120 213 R HA -0.006 4.334 4.340 -0.000 0.000 0.234 213 R C 2.344 178.670 176.300 0.043 0.000 1.123 213 R CA 1.244 57.369 56.100 0.041 0.000 0.975 213 R CB -0.597 29.715 30.300 0.019 0.000 0.866 213 R HN 0.502 nan 8.270 nan 0.000 0.446 214 K N 0.652 121.086 120.400 0.056 0.000 2.057 214 K HA -0.025 4.295 4.320 -0.000 0.000 0.206 214 K C 1.983 178.635 176.600 0.086 0.000 1.050 214 K CA 1.207 57.526 56.287 0.054 0.000 0.935 214 K CB -0.045 32.483 32.500 0.048 0.000 0.715 214 K HN 0.071 nan 8.250 nan 0.000 0.439 215 A N 0.911 123.816 122.820 0.143 0.000 1.908 215 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 215 A C 2.230 179.974 177.584 0.266 0.000 1.181 215 A CA 1.803 53.986 52.037 0.243 0.000 0.627 215 A CB -0.738 18.460 19.000 0.330 0.000 0.818 215 A HN 0.181 nan 8.150 nan 0.000 0.445 216 V N 0.060 120.053 119.914 0.131 0.000 2.343 216 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 216 V C 2.600 178.633 176.094 -0.103 0.000 1.051 216 V CA 2.148 64.324 62.300 -0.206 0.000 1.036 216 V CB -0.772 30.889 31.823 -0.270 0.000 0.654 216 V HN 0.556 nan 8.190 nan 0.000 0.451 217 E N 0.136 120.319 120.200 -0.027 0.000 2.033 217 E HA -0.236 4.114 4.350 -0.000 0.000 0.199 217 E C 2.329 178.937 176.600 0.014 0.000 1.011 217 E CA 1.668 58.061 56.400 -0.012 0.000 0.815 217 E CB -0.172 29.532 29.700 0.008 0.000 0.755 217 E HN 0.633 nan 8.360 nan 0.000 0.451 218 E N 0.320 120.552 120.200 0.053 0.000 2.012 218 E HA -0.200 4.149 4.350 -0.000 0.000 0.197 218 E C 2.087 178.744 176.600 0.095 0.000 1.007 218 E CA 1.069 57.515 56.400 0.077 0.000 0.816 218 E CB -0.513 29.248 29.700 0.102 0.000 0.762 218 E HN 0.251 nan 8.360 nan 0.000 0.451 219 A N 2.037 124.943 122.820 0.143 0.000 1.869 219 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 219 A C 2.533 180.167 177.584 0.083 0.000 1.203 219 A CA 3.139 55.281 52.037 0.175 0.000 0.638 219 A CB -1.139 18.037 19.000 0.295 0.000 0.831 219 A HN 0.332 nan 8.150 nan 0.000 0.450 220 A N -1.087 121.726 122.820 -0.012 0.000 1.929 220 A HA -0.369 3.951 4.320 -0.000 0.000 0.221 220 A C 2.114 179.713 177.584 0.026 0.000 1.211 220 A CA 2.318 54.334 52.037 -0.034 0.000 0.657 220 A CB -0.887 18.070 19.000 -0.071 0.000 0.827 220 A HN 0.726 nan 8.150 nan 0.000 0.462 221 Q N -0.837 118.988 119.800 0.042 0.000 1.985 221 Q HA -0.194 4.146 4.340 -0.000 0.000 0.207 221 Q C 2.214 178.273 176.000 0.098 0.000 0.996 221 Q CA 2.632 58.471 55.803 0.059 0.000 0.851 221 Q CB -0.593 28.177 28.738 0.053 0.000 0.921 221 Q HN 0.817 nan 8.270 nan 0.000 0.418 222 V N -1.280 118.711 119.914 0.127 0.000 2.970 222 V HA 0.003 4.123 4.120 -0.000 0.000 0.260 222 V C 1.310 177.588 176.094 0.306 0.000 1.100 222 V CA 0.557 62.967 62.300 0.183 0.000 1.122 222 V CB -0.687 31.244 31.823 0.179 0.000 0.721 222 V HN 0.128 nan 8.190 nan 0.000 0.483 223 L N 0.825 122.185 121.223 0.229 0.000 2.453 223 L HA 0.349 4.689 4.340 -0.000 0.000 0.261 223 L C -2.002 174.975 176.870 0.178 0.000 1.179 223 L CA -1.748 53.201 54.840 0.182 0.000 0.813 223 L CB 0.516 42.608 42.059 0.055 0.000 1.110 223 L HN 0.086 nan 8.230 nan 0.000 0.466 224 P HA -0.036 nan 4.420 nan 0.000 0.261 224 P C -0.878 176.455 177.300 0.056 0.000 1.183 224 P CA 0.012 63.129 63.100 0.028 0.000 0.761 224 P CB 0.456 32.009 31.700 -0.245 0.000 0.785 225 A N 3.937 126.821 122.820 0.107 0.000 2.498 225 A HA 0.438 4.757 4.320 -0.000 0.000 0.239 225 A C 1.661 179.259 177.584 0.024 0.000 1.068 225 A CA 0.715 52.785 52.037 0.056 0.000 0.766 225 A CB -0.977 18.061 19.000 0.063 0.000 1.003 225 A HN 0.854 nan 8.150 nan 0.000 0.497 226 G N 1.471 110.273 108.800 0.002 0.000 2.253 226 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.251 226 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.251 226 G C 0.899 175.784 174.900 -0.026 0.000 0.998 226 G CA 0.848 45.942 45.100 -0.009 0.000 0.621 226 G HN 0.775 nan 8.290 nan 0.000 0.524 227 K N 0.091 120.466 120.400 -0.041 0.000 2.354 227 K HA 0.411 4.731 4.320 -0.000 0.000 0.194 227 K C 1.390 177.932 176.600 -0.096 0.000 1.045 227 K CA 0.362 56.611 56.287 -0.064 0.000 1.026 227 K CB 0.825 33.283 32.500 -0.071 0.000 0.866 227 K HN 0.323 nan 8.250 nan 0.000 0.530 228 V N 2.008 121.862 119.914 -0.100 0.000 3.625 228 V HA -0.012 4.108 4.120 -0.000 0.000 0.302 228 V C 0.413 176.433 176.094 -0.124 0.000 1.112 228 V CA 0.228 62.449 62.300 -0.132 0.000 1.173 228 V CB 0.168 31.920 31.823 -0.119 0.000 1.096 228 V HN 0.313 nan 8.190 nan 0.000 0.486 229 R N -0.448 119.962 120.500 -0.150 0.000 2.907 229 R HA 0.450 4.789 4.340 -0.000 0.000 0.246 229 R C -2.196 174.007 176.300 -0.162 0.000 1.082 229 R CA -0.558 55.463 56.100 -0.132 0.000 1.003 229 R CB 1.992 32.220 30.300 -0.120 0.000 1.261 229 R HN 0.437 nan 8.270 nan 0.000 0.474 230 V N 1.962 121.792 119.914 -0.139 0.000 2.448 230 V HA 0.622 4.741 4.120 -0.000 0.000 0.295 230 V C 0.255 176.283 176.094 -0.109 0.000 1.025 230 V CA -0.867 61.340 62.300 -0.156 0.000 0.859 230 V CB 1.580 33.308 31.823 -0.158 0.000 0.988 230 V HN 0.907 nan 8.190 nan 0.000 0.431 231 A N 4.437 127.195 122.820 -0.103 0.000 2.371 231 A HA 0.739 5.058 4.320 -0.000 0.000 0.257 231 A C -0.340 177.214 177.584 -0.049 0.000 1.089 231 A CA -0.320 51.678 52.037 -0.066 0.000 0.794 231 A CB 0.770 19.738 19.000 -0.054 0.000 1.029 231 A HN 0.895 nan 8.150 nan 0.000 0.488 232 V N 3.365 123.256 119.914 -0.038 0.000 2.419 232 V HA 0.326 4.446 4.120 -0.000 0.000 0.287 232 V C -0.444 175.629 176.094 -0.035 0.000 1.017 232 V CA -0.154 62.125 62.300 -0.034 0.000 0.844 232 V CB 0.617 32.419 31.823 -0.034 0.000 1.011 232 V HN 0.719 nan 8.190 nan 0.000 0.429 233 L N 6.265 127.465 121.223 -0.037 0.000 2.322 233 L HA 0.522 4.862 4.340 -0.000 0.000 0.279 233 L C -1.185 175.623 176.870 -0.103 0.000 1.036 233 L CA -1.663 53.142 54.840 -0.057 0.000 0.807 233 L CB 2.091 44.129 42.059 -0.036 0.000 1.226 233 L HN 0.352 nan 8.230 nan 0.000 0.433 234 P HA 0.009 nan 4.420 nan 0.000 0.247 234 P C -0.075 177.063 177.300 -0.269 0.000 1.225 234 P CA 0.283 63.217 63.100 -0.277 0.000 0.768 234 P CB 0.143 31.538 31.700 -0.507 0.000 1.020 235 C N -0.928 118.263 119.300 -0.181 0.000 3.157 235 C HA 0.363 4.823 4.460 -0.000 0.000 0.368 235 C C 2.045 177.013 174.990 -0.038 0.000 1.623 235 C CA -0.657 58.303 59.018 -0.096 0.000 1.530 235 C CB 1.929 29.634 27.740 -0.059 0.000 2.152 235 C HN 0.009 nan 8.230 nan 0.000 0.456 236 K N 0.948 121.343 120.400 -0.009 0.000 1.985 236 K HA -0.082 4.238 4.320 -0.000 0.000 0.210 236 K C 0.192 176.802 176.600 0.016 0.000 1.047 236 K CA 2.220 58.511 56.287 0.007 0.000 0.932 236 K CB -0.325 32.185 32.500 0.017 0.000 0.716 236 K HN 0.958 nan 8.250 nan 0.000 0.439 237 D N -4.188 116.226 120.400 0.023 0.000 2.626 237 D HA 0.353 4.993 4.640 -0.000 0.000 0.278 237 D C 0.446 176.767 176.300 0.035 0.000 1.211 237 D CA 0.006 54.024 54.000 0.031 0.000 0.903 237 D CB 0.452 41.274 40.800 0.037 0.000 1.408 237 D HN -0.036 nan 8.370 nan 0.000 0.454 238 A N 0.311 123.151 122.820 0.033 0.000 1.915 238 A HA -0.338 3.982 4.320 -0.000 0.000 0.220 238 A C 1.806 179.429 177.584 0.064 0.000 1.198 238 A CA 2.278 54.337 52.037 0.035 0.000 0.647 238 A CB -1.194 17.811 19.000 0.008 0.000 0.825 238 A HN 0.723 nan 8.150 nan 0.000 0.456 239 N N -1.153 117.577 118.700 0.050 0.000 2.244 239 N HA -0.186 4.553 4.740 -0.000 0.000 0.183 239 N C 1.838 177.417 175.510 0.116 0.000 1.016 239 N CA 1.351 54.451 53.050 0.083 0.000 0.866 239 N CB -0.060 38.450 38.487 0.038 0.000 0.980 239 N HN 0.543 nan 8.380 nan 0.000 0.430 240 E N 0.950 121.197 120.200 0.078 0.000 2.058 240 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 240 E C 2.083 178.743 176.600 0.101 0.000 0.997 240 E CA 1.372 57.815 56.400 0.071 0.000 0.801 240 E CB -0.469 29.258 29.700 0.044 0.000 0.746 240 E HN 0.346 nan 8.360 nan 0.000 0.450 241 C N -0.237 119.127 119.300 0.107 0.000 2.418 241 C HA -0.136 4.324 4.460 -0.000 0.000 0.280 241 C C 2.567 177.672 174.990 0.191 0.000 1.223 241 C CA 1.262 60.378 59.018 0.164 0.000 1.736 241 C CB -1.513 26.308 27.740 0.135 0.000 2.056 241 C HN 0.639 nan 8.230 nan 0.000 0.459 242 H N 0.330 119.444 119.070 0.074 0.000 2.472 242 H HA -0.111 4.445 4.556 -0.000 0.000 0.296 242 H C 1.480 176.833 175.328 0.042 0.000 1.120 242 H CA 1.339 57.418 56.048 0.051 0.000 1.250 242 H CB -0.239 29.541 29.762 0.030 0.000 1.366 242 H HN 0.457 nan 8.280 nan 0.000 0.524 243 L N -0.416 120.838 121.223 0.051 0.000 2.653 243 L HA 0.157 4.496 4.340 -0.000 0.000 0.231 243 L C 0.070 176.938 176.870 -0.003 0.000 1.153 243 L CA 0.354 55.191 54.840 -0.005 0.000 0.933 243 L CB 0.065 42.151 42.059 0.046 0.000 1.175 243 L HN 0.330 nan 8.230 nan 0.000 0.473 244 N N -0.700 118.010 118.700 0.018 0.000 2.547 244 N HA 0.157 4.896 4.740 -0.000 0.000 0.285 244 N C 1.078 176.503 175.510 -0.143 0.000 1.600 244 N CA 0.233 53.297 53.050 0.023 0.000 0.872 244 N CB 1.275 39.897 38.487 0.225 0.000 1.412 244 N HN 0.167 nan 8.380 nan 0.000 0.489 245 G N 0.988 109.696 108.800 -0.154 0.000 2.230 245 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.270 245 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.270 245 G C 0.587 175.375 174.900 -0.186 0.000 0.987 245 G CA 0.609 45.595 45.100 -0.191 0.000 0.664 245 G HN 0.593 nan 8.290 nan 0.000 0.539 246 H N 0.781 119.848 119.070 -0.005 0.000 2.574 246 H HA 0.035 4.591 4.556 -0.000 0.000 0.277 246 H C 1.753 177.105 175.328 0.039 0.000 1.058 246 H CA 0.957 57.016 56.048 0.017 0.000 1.171 246 H CB 0.067 29.841 29.762 0.020 0.000 1.304 246 H HN 0.405 nan 8.280 nan 0.000 0.620 247 D N 0.779 121.249 120.400 0.116 0.000 2.190 247 D HA -0.179 4.461 4.640 -0.000 0.000 0.200 247 D C 2.243 178.614 176.300 0.118 0.000 0.992 247 D CA 0.649 54.733 54.000 0.140 0.000 0.854 247 D CB -0.088 40.790 40.800 0.130 0.000 0.936 247 D HN 0.366 nan 8.370 nan 0.000 0.462 248 R N 0.481 121.038 120.500 0.095 0.000 2.094 248 R HA -0.208 4.132 4.340 -0.000 0.000 0.239 248 R C 1.774 178.132 176.300 0.096 0.000 1.137 248 R CA 1.661 57.814 56.100 0.087 0.000 0.943 248 R CB 0.011 30.350 30.300 0.065 0.000 0.850 248 R HN 0.135 nan 8.270 nan 0.000 0.433 249 E N -0.067 120.197 120.200 0.107 0.000 2.274 249 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 249 E C 1.824 178.459 176.600 0.059 0.000 0.996 249 E CA 0.913 57.360 56.400 0.079 0.000 0.840 249 E CB -0.007 29.736 29.700 0.072 0.000 0.772 249 E HN 0.437 nan 8.360 nan 0.000 0.491 250 I N 0.086 120.697 120.570 0.069 0.000 2.193 250 I HA -0.229 3.941 4.170 -0.000 0.000 0.240 250 I C 2.076 178.202 176.117 0.014 0.000 1.084 250 I CA 0.780 62.100 61.300 0.033 0.000 1.365 250 I CB -0.208 37.820 38.000 0.047 0.000 1.064 250 I HN 0.159 nan 8.210 nan 0.000 0.410 251 M N 0.266 119.911 119.600 0.075 0.000 2.108 251 M HA -0.217 4.262 4.480 -0.000 0.000 0.261 251 M C 2.165 178.586 176.300 0.202 0.000 1.066 251 M CA 1.774 57.166 55.300 0.154 0.000 1.107 251 M CB -1.204 31.550 32.600 0.256 0.000 1.356 251 M HN 0.261 nan 8.290 nan 0.000 0.406 252 E N -0.237 120.047 120.200 0.140 0.000 2.171 252 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 252 E C 1.787 178.437 176.600 0.085 0.000 0.997 252 E CA 0.929 57.401 56.400 0.119 0.000 0.810 252 E CB -0.019 29.725 29.700 0.073 0.000 0.738 252 E HN 0.592 nan 8.360 nan 0.000 0.467 253 Q N -0.353 119.464 119.800 0.027 0.000 2.282 253 Q HA 0.067 4.407 4.340 -0.000 0.000 0.206 253 Q C 1.519 177.463 176.000 -0.094 0.000 0.878 253 Q CA 0.056 55.845 55.803 -0.023 0.000 0.944 253 Q CB 1.214 29.930 28.738 -0.036 0.000 1.100 253 Q HN 0.129 nan 8.270 nan 0.000 0.509 254 V N -0.104 119.707 119.914 -0.171 0.000 3.506 254 V HA -0.011 4.109 4.120 -0.000 0.000 0.263 254 V C 0.014 175.752 176.094 -0.592 0.000 1.203 254 V CA 0.765 62.806 62.300 -0.432 0.000 1.133 254 V CB 0.077 31.541 31.823 -0.598 0.000 0.802 254 V HN 0.238 nan 8.190 nan 0.000 0.459 255 W N 0.000 121.232 121.300 -0.113 0.000 2.388 255 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 255 W CA 0.000 57.262 57.345 -0.138 0.000 1.226 255 W CB 0.000 29.373 29.460 -0.146 0.000 1.126 255 W HN 0.000 nan 8.180 nan 0.000 0.535