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 2f2c_1_A DATA FIRST_RESID 8 DATA SEQUENCE LNRAKIDSTT MKDPRVLNNL KLRELLLPKF TSLWEIQTEV TVDNRTILLT DATA SEQUENCE WMHLLCESFE LDKSVFPLSV SILDRYLCKK QGTKKTLQKI GAACVLIGSK DATA SEQUENCE IRTVKPMTVS KLTYLSXXXF TNLELINQEK DILEALKWDT EAVLATDFLI DATA SEQUENCE PLCNALKIPE DLWPQLYEAA STTICKALIQ PNIALLSPGL ICAGGLLTTI DATA SEQUENCE ETDNTNCRPW TCYLEDLSSI LNFSTNTVRT VKDQVSEAFS LYDLEIL 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.872 176.870 0.004 0.000 1.165 8 L CA 0.000 54.844 54.840 0.006 0.000 0.813 8 L CB 0.000 42.062 42.059 0.005 0.000 0.961 9 N N 2.600 121.301 118.700 0.002 0.000 2.412 9 N HA 0.173 4.913 4.740 -0.000 0.000 0.258 9 N C -0.367 175.142 175.510 -0.002 0.000 1.236 9 N CA 0.369 53.419 53.050 -0.000 0.000 0.882 9 N CB 0.447 38.933 38.487 -0.001 0.000 1.066 9 N HN 0.213 nan 8.380 nan 0.000 0.465 10 R N 0.772 121.269 120.500 -0.005 0.000 2.732 10 R HA 0.530 4.870 4.340 -0.000 0.000 0.278 10 R C -0.354 175.935 176.300 -0.018 0.000 0.976 10 R CA -0.953 55.141 56.100 -0.010 0.000 0.963 10 R CB 1.383 31.677 30.300 -0.011 0.000 1.150 10 R HN 0.530 nan 8.270 nan 0.000 0.478 11 A N 2.710 125.513 122.820 -0.027 0.000 2.492 11 A HA 0.126 4.446 4.320 -0.000 0.000 0.254 11 A C 0.238 177.798 177.584 -0.039 0.000 1.091 11 A CA 0.082 52.099 52.037 -0.032 0.000 0.768 11 A CB 0.138 19.115 19.000 -0.039 0.000 1.028 11 A HN 0.492 nan 8.150 nan 0.000 0.498 12 K N 2.174 122.560 120.400 -0.023 0.000 2.419 12 K HA 0.571 4.891 4.320 -0.000 0.000 0.246 12 K C -0.209 176.392 176.600 0.002 0.000 1.037 12 K CA -0.987 55.291 56.287 -0.015 0.000 0.982 12 K CB 0.323 32.815 32.500 -0.013 0.000 1.283 12 K HN 0.573 nan 8.250 nan 0.000 0.500 13 I N 2.085 122.667 120.570 0.020 0.000 2.668 13 I HA -0.036 4.134 4.170 -0.000 0.000 0.285 13 I C -0.124 176.016 176.117 0.039 0.000 1.168 13 I CA 0.615 61.951 61.300 0.060 0.000 1.424 13 I CB 0.256 38.280 38.000 0.040 0.000 1.377 13 I HN 0.405 nan 8.210 nan 0.000 0.560 14 D N 4.457 124.891 120.400 0.057 0.000 2.469 14 D HA 0.145 4.785 4.640 -0.000 0.000 0.251 14 D C 0.847 177.179 176.300 0.052 0.000 1.173 14 D CA -0.426 53.595 54.000 0.036 0.000 0.882 14 D CB 1.509 42.321 40.800 0.019 0.000 1.129 14 D HN 0.500 nan 8.370 nan 0.000 0.549 15 S N 1.845 117.572 115.700 0.045 0.000 2.382 15 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 15 S C 1.705 176.332 174.600 0.045 0.000 1.027 15 S CA 1.377 59.611 58.200 0.056 0.000 0.991 15 S CB -0.333 62.889 63.200 0.037 0.000 0.823 15 S HN 0.432 nan 8.310 nan 0.000 0.469 16 T N 1.099 115.670 114.554 0.028 0.000 2.803 16 T HA -0.059 4.291 4.350 -0.000 0.000 0.269 16 T C 1.720 176.429 174.700 0.015 0.000 1.052 16 T CA 1.967 64.078 62.100 0.019 0.000 1.136 16 T CB -0.619 68.256 68.868 0.011 0.000 0.864 16 T HN 0.562 nan 8.240 nan 0.000 0.467 17 T N -0.069 114.495 114.554 0.017 0.000 3.001 17 T HA 0.362 4.712 4.350 -0.000 0.000 0.251 17 T C 1.473 176.174 174.700 0.003 0.000 1.040 17 T CA 0.133 62.235 62.100 0.003 0.000 0.985 17 T CB 0.113 68.979 68.868 -0.002 0.000 1.011 17 T HN 0.264 nan 8.240 nan 0.000 0.509 18 M N -1.032 118.589 119.600 0.035 0.000 2.312 18 M HA 0.358 4.838 4.480 -0.000 0.000 0.260 18 M C 1.736 178.084 176.300 0.080 0.000 1.253 18 M CA 0.408 55.736 55.300 0.046 0.000 1.114 18 M CB 0.752 33.418 32.600 0.111 0.000 1.660 18 M HN -0.134 nan 8.290 nan 0.000 0.581 19 K N 0.077 120.539 120.400 0.103 0.000 2.354 19 K HA 0.070 4.390 4.320 -0.000 0.000 0.194 19 K C 0.142 176.784 176.600 0.070 0.000 1.045 19 K CA 0.033 56.391 56.287 0.118 0.000 1.026 19 K CB 0.410 32.985 32.500 0.124 0.000 0.866 19 K HN 0.072 nan 8.250 nan 0.000 0.530 20 D N 2.207 122.634 120.400 0.045 0.000 2.412 20 D HA -0.010 4.630 4.640 -0.000 0.000 0.257 20 D C -1.592 174.723 176.300 0.025 0.000 1.217 20 D CA -1.744 52.274 54.000 0.030 0.000 0.897 20 D CB 1.312 42.123 40.800 0.018 0.000 1.132 20 D HN -0.055 nan 8.370 nan 0.000 0.493 21 P HA -0.185 nan 4.420 nan 0.000 0.217 21 P C 1.099 178.410 177.300 0.019 0.000 1.148 21 P CA 1.152 64.269 63.100 0.029 0.000 0.828 21 P CB -0.004 31.714 31.700 0.031 0.000 0.783 22 R N -0.788 119.719 120.500 0.012 0.000 2.276 22 R HA 0.093 4.433 4.340 -0.000 0.000 0.196 22 R C 1.734 178.030 176.300 -0.007 0.000 0.961 22 R CA 0.340 56.443 56.100 0.006 0.000 1.024 22 R CB -1.180 29.124 30.300 0.006 0.000 0.940 22 R HN -0.003 nan 8.270 nan 0.000 0.480 23 V N 2.058 121.963 119.914 -0.015 0.000 2.343 23 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 23 V C 2.473 178.527 176.094 -0.067 0.000 1.051 23 V CA 1.625 63.900 62.300 -0.042 0.000 1.036 23 V CB -0.441 31.356 31.823 -0.043 0.000 0.654 23 V HN 0.342 nan 8.190 nan 0.000 0.451 24 L N -0.087 121.111 121.223 -0.041 0.000 2.046 24 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 24 L C 2.521 179.399 176.870 0.012 0.000 1.077 24 L CA 1.687 56.513 54.840 -0.024 0.000 0.747 24 L CB -0.502 41.580 42.059 0.039 0.000 0.896 24 L HN 0.449 nan 8.230 nan 0.000 0.432 25 N N 0.316 119.026 118.700 0.016 0.000 2.069 25 N HA -0.200 4.540 4.740 -0.000 0.000 0.191 25 N C 1.446 176.965 175.510 0.016 0.000 1.031 25 N CA 1.412 54.478 53.050 0.025 0.000 0.852 25 N CB -0.266 38.231 38.487 0.016 0.000 1.018 25 N HN 0.447 nan 8.380 nan 0.000 0.423 26 N N 1.006 119.700 118.700 -0.011 0.000 2.331 26 N HA -0.034 4.706 4.740 -0.000 0.000 0.180 26 N C 1.942 177.433 175.510 -0.031 0.000 1.019 26 N CA 0.255 53.295 53.050 -0.017 0.000 0.881 26 N CB -0.093 38.378 38.487 -0.026 0.000 0.972 26 N HN 0.286 nan 8.380 nan 0.000 0.435 27 L N 1.323 122.495 121.223 -0.086 0.000 2.027 27 L HA -0.117 4.223 4.340 -0.000 0.000 0.206 27 L C 2.212 179.120 176.870 0.064 0.000 1.074 27 L CA 1.210 55.946 54.840 -0.174 0.000 0.745 27 L CB -0.187 41.498 42.059 -0.623 0.000 0.898 27 L HN 0.055 nan 8.230 nan 0.000 0.433 28 K N -0.124 120.386 120.400 0.182 0.000 2.063 28 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 28 K C 2.060 178.738 176.600 0.130 0.000 1.048 28 K CA 1.308 57.740 56.287 0.241 0.000 0.928 28 K CB -0.218 32.385 32.500 0.172 0.000 0.713 28 K HN 0.210 nan 8.250 nan 0.000 0.442 29 L N 0.695 121.962 121.223 0.074 0.000 2.005 29 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 29 L C 2.416 179.315 176.870 0.049 0.000 1.072 29 L CA 1.327 56.195 54.840 0.047 0.000 0.744 29 L CB -0.090 41.984 42.059 0.026 0.000 0.895 29 L HN 0.135 nan 8.230 nan 0.000 0.433 30 R N -0.591 119.935 120.500 0.043 0.000 2.148 30 R HA -0.192 4.148 4.340 -0.000 0.000 0.227 30 R C 2.015 178.355 176.300 0.068 0.000 1.103 30 R CA 1.036 57.160 56.100 0.040 0.000 0.983 30 R CB -0.262 30.050 30.300 0.019 0.000 0.874 30 R HN 0.451 nan 8.270 nan 0.000 0.451 31 E N 1.498 121.764 120.200 0.110 0.000 2.097 31 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 31 E C 1.471 178.131 176.600 0.101 0.000 1.000 31 E CA 1.046 57.533 56.400 0.145 0.000 0.804 31 E CB -0.040 29.799 29.700 0.232 0.000 0.740 31 E HN 0.307 nan 8.360 nan 0.000 0.454 32 L N 1.036 122.307 121.223 0.080 0.000 2.633 32 L HA -0.107 4.233 4.340 -0.000 0.000 0.235 32 L C 1.938 178.830 176.870 0.037 0.000 1.163 32 L CA 0.022 54.895 54.840 0.055 0.000 0.859 32 L CB -0.281 41.802 42.059 0.040 0.000 0.973 32 L HN 0.245 nan 8.230 nan 0.000 0.451 33 L N -0.381 120.865 121.223 0.039 0.000 2.121 33 L HA 0.028 4.368 4.340 -0.000 0.000 0.200 33 L C 1.443 178.321 176.870 0.013 0.000 1.077 33 L CA 0.181 55.035 54.840 0.024 0.000 0.766 33 L CB -0.227 41.848 42.059 0.026 0.000 0.931 33 L HN 0.214 nan 8.230 nan 0.000 0.452 34 L N -0.139 121.098 121.223 0.024 0.000 2.472 34 L HA 0.216 4.556 4.340 -0.000 0.000 0.273 34 L C -2.115 174.724 176.870 -0.051 0.000 1.254 34 L CA -1.409 53.432 54.840 0.001 0.000 0.823 34 L CB -1.219 40.866 42.059 0.043 0.000 1.096 34 L HN -0.024 nan 8.230 nan 0.000 0.521 35 P HA 0.190 nan 4.420 nan 0.000 0.277 35 P C -1.385 175.760 177.300 -0.257 0.000 1.240 35 P CA -0.630 62.318 63.100 -0.254 0.000 0.798 35 P CB 0.660 32.093 31.700 -0.446 0.000 0.979 36 K N 1.928 122.230 120.400 -0.163 0.000 2.228 36 K HA 0.249 4.569 4.320 -0.000 0.000 0.284 36 K C -0.723 175.840 176.600 -0.063 0.000 1.088 36 K CA -0.327 55.920 56.287 -0.066 0.000 0.941 36 K CB -0.637 31.855 32.500 -0.013 0.000 1.158 36 K HN 0.153 nan 8.250 nan 0.000 0.438 37 F N 3.239 123.208 119.950 0.033 0.000 2.512 37 F HA -0.023 4.504 4.527 -0.000 0.000 0.350 37 F C 1.928 177.743 175.800 0.026 0.000 1.212 37 F CA 0.185 58.206 58.000 0.035 0.000 1.099 37 F CB 0.412 39.434 39.000 0.038 0.000 1.238 37 F HN 0.669 nan 8.300 nan 0.000 0.600 38 T N -1.731 112.939 114.554 0.193 0.000 2.852 38 T HA -0.019 4.331 4.350 -0.000 0.000 0.256 38 T C 0.896 175.672 174.700 0.126 0.000 1.038 38 T CA 0.618 62.794 62.100 0.126 0.000 1.141 38 T CB -0.030 68.885 68.868 0.079 0.000 0.869 38 T HN 0.358 nan 8.240 nan 0.000 0.439 39 S N 0.788 116.583 115.700 0.159 0.000 2.756 39 S HA 0.559 5.029 4.470 -0.000 0.000 0.303 39 S C -0.850 173.851 174.600 0.168 0.000 1.135 39 S CA -0.979 57.295 58.200 0.124 0.000 1.066 39 S CB 0.650 63.907 63.200 0.095 0.000 1.008 39 S HN 0.473 nan 8.310 nan 0.000 0.482 40 L N 6.295 127.568 121.223 0.084 0.000 2.513 40 L HA 0.316 4.656 4.340 -0.000 0.000 0.272 40 L C -0.151 176.852 176.870 0.220 0.000 1.187 40 L CA 1.034 55.901 54.840 0.045 0.000 0.895 40 L CB -0.548 41.401 42.059 -0.184 0.000 1.147 40 L HN 0.986 nan 8.230 nan 0.000 0.483 41 W N 1.891 123.203 121.300 0.021 0.000 3.834 41 W HA -0.295 4.365 4.660 -0.000 0.000 0.320 41 W C 1.584 178.125 176.519 0.035 0.000 1.201 41 W CA 1.146 58.510 57.345 0.031 0.000 0.701 41 W CB -2.141 27.319 29.460 -0.001 0.000 2.264 41 W HN 0.810 nan 8.180 nan 0.000 1.413 42 E N -0.118 120.221 120.200 0.232 0.000 2.160 42 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 42 E C 1.634 178.285 176.600 0.086 0.000 0.991 42 E CA 1.693 58.177 56.400 0.140 0.000 0.810 42 E CB -0.592 29.179 29.700 0.119 0.000 0.742 42 E HN 0.422 nan 8.360 nan 0.000 0.466 43 I N 0.730 121.336 120.570 0.060 0.000 3.334 43 I HA -0.063 4.107 4.170 -0.000 0.000 0.282 43 I C 0.700 176.805 176.117 -0.020 0.000 1.313 43 I CA 0.274 61.576 61.300 0.004 0.000 1.396 43 I CB 0.216 38.199 38.000 -0.029 0.000 1.054 43 I HN 0.184 nan 8.210 nan 0.000 0.495 44 Q N 0.033 119.836 119.800 0.006 0.000 2.230 44 Q HA 0.272 4.612 4.340 -0.000 0.000 0.253 44 Q C 0.950 176.960 176.000 0.017 0.000 0.919 44 Q CA 0.076 55.871 55.803 -0.014 0.000 0.908 44 Q CB 1.756 30.491 28.738 -0.004 0.000 1.245 44 Q HN 0.101 nan 8.270 nan 0.000 0.437 45 T N 0.645 115.198 114.554 -0.001 0.000 3.021 45 T HA -0.008 4.342 4.350 -0.000 0.000 0.245 45 T C 1.188 175.901 174.700 0.021 0.000 1.028 45 T CA 0.625 62.731 62.100 0.009 0.000 1.139 45 T CB 0.493 69.358 68.868 -0.005 0.000 0.884 45 T HN 0.558 nan 8.240 nan 0.000 0.457 46 E N 1.215 121.427 120.200 0.019 0.000 2.275 46 E HA 0.150 4.500 4.350 -0.000 0.000 0.239 46 E C 0.431 177.070 176.600 0.066 0.000 0.897 46 E CA 0.072 56.490 56.400 0.030 0.000 1.044 46 E CB 0.008 29.718 29.700 0.015 0.000 1.416 46 E HN 0.162 nan 8.360 nan 0.000 0.513 47 V N 1.865 121.828 119.914 0.081 0.000 2.832 47 V HA -0.009 4.111 4.120 -0.000 0.000 0.299 47 V C 0.164 176.413 176.094 0.258 0.000 1.201 47 V CA 0.674 63.078 62.300 0.174 0.000 1.325 47 V CB -0.157 31.786 31.823 0.199 0.000 0.871 47 V HN 0.584 nan 8.190 nan 0.000 0.509 48 T N 1.364 116.059 114.554 0.235 0.000 2.804 48 T HA 0.578 4.928 4.350 -0.000 0.000 0.272 48 T C 0.827 175.574 174.700 0.077 0.000 0.986 48 T CA -0.013 62.195 62.100 0.181 0.000 0.999 48 T CB 1.353 70.267 68.868 0.076 0.000 1.307 48 T HN 0.549 nan 8.240 nan 0.000 0.586 49 V N 1.301 121.176 119.914 -0.065 0.000 2.453 49 V HA -0.059 4.061 4.120 -0.000 0.000 0.247 49 V C 2.355 178.316 176.094 -0.222 0.000 1.048 49 V CA 1.907 64.043 62.300 -0.274 0.000 1.049 49 V CB -1.040 30.653 31.823 -0.216 0.000 0.672 49 V HN 0.804 nan 8.190 nan 0.000 0.457 50 D N 0.947 121.284 120.400 -0.105 0.000 2.123 50 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 50 D C 1.941 178.206 176.300 -0.057 0.000 0.992 50 D CA 1.690 55.646 54.000 -0.073 0.000 0.833 50 D CB -0.568 40.210 40.800 -0.037 0.000 0.954 50 D HN 0.518 nan 8.370 nan 0.000 0.455 51 N N 0.398 119.089 118.700 -0.014 0.000 2.069 51 N HA -0.149 4.591 4.740 -0.000 0.000 0.191 51 N C 1.666 177.185 175.510 0.015 0.000 1.031 51 N CA 0.945 54.024 53.050 0.048 0.000 0.852 51 N CB -0.156 38.430 38.487 0.164 0.000 1.018 51 N HN 0.117 nan 8.380 nan 0.000 0.423 52 R N 0.336 120.725 120.500 -0.185 0.000 2.113 52 R HA -0.166 4.174 4.340 -0.000 0.000 0.244 52 R C 1.483 177.712 176.300 -0.119 0.000 1.142 52 R CA 2.112 58.004 56.100 -0.346 0.000 0.953 52 R CB -0.534 29.142 30.300 -1.039 0.000 0.860 52 R HN 0.276 nan 8.270 nan 0.000 0.438 53 T N 0.929 115.408 114.554 -0.125 0.000 2.720 53 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 53 T C 1.864 176.577 174.700 0.020 0.000 1.037 53 T CA 1.628 63.698 62.100 -0.050 0.000 1.144 53 T CB -0.188 68.638 68.868 -0.070 0.000 0.864 53 T HN 0.222 nan 8.240 nan 0.000 0.444 54 I N 0.572 121.156 120.570 0.024 0.000 2.179 54 I HA -0.119 4.051 4.170 -0.000 0.000 0.242 54 I C 2.316 178.523 176.117 0.150 0.000 1.088 54 I CA 0.914 62.249 61.300 0.058 0.000 1.357 54 I CB -0.358 37.659 38.000 0.028 0.000 1.051 54 I HN 0.146 nan 8.210 nan 0.000 0.409 55 L N 0.462 121.790 121.223 0.175 0.000 2.093 55 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 55 L C 2.196 179.297 176.870 0.385 0.000 1.085 55 L CA 1.794 56.808 54.840 0.291 0.000 0.755 55 L CB -0.363 41.865 42.059 0.282 0.000 0.904 55 L HN 0.140 nan 8.230 nan 0.000 0.435 56 L N -1.263 120.141 121.223 0.302 0.000 2.217 56 L HA -0.130 4.210 4.340 -0.000 0.000 0.211 56 L C 2.286 179.385 176.870 0.383 0.000 1.107 56 L CA 1.238 56.314 54.840 0.393 0.000 0.783 56 L CB -0.891 41.358 42.059 0.318 0.000 0.919 56 L HN 0.271 nan 8.230 nan 0.000 0.442 57 T N -1.172 113.540 114.554 0.263 0.000 2.777 57 T HA -0.232 4.118 4.350 -0.000 0.000 0.266 57 T C 1.352 176.214 174.700 0.270 0.000 1.040 57 T CA 1.457 63.679 62.100 0.204 0.000 1.141 57 T CB -0.269 68.651 68.868 0.088 0.000 0.868 57 T HN 0.504 nan 8.240 nan 0.000 0.444 58 W N 1.594 122.962 121.300 0.115 0.000 2.378 58 W HA -0.005 4.655 4.660 0.000 0.000 0.313 58 W C 2.081 178.685 176.519 0.142 0.000 1.197 58 W CA 0.966 58.379 57.345 0.113 0.000 1.304 58 W CB -0.469 29.054 29.460 0.105 0.000 1.148 58 W HN 0.135 nan 8.180 nan 0.000 0.494 59 M N -0.539 119.175 119.600 0.190 0.000 2.106 59 M HA -0.287 4.193 4.480 -0.000 0.000 0.259 59 M C 2.146 178.399 176.300 -0.078 0.000 1.068 59 M CA 2.334 57.653 55.300 0.032 0.000 1.100 59 M CB -1.194 31.640 32.600 0.390 0.000 1.351 59 M HN 0.185 nan 8.290 nan 0.000 0.404 60 H N 0.367 119.261 119.070 -0.293 0.000 2.290 60 H HA -0.195 4.361 4.556 0.000 0.000 0.298 60 H C 1.823 176.935 175.328 -0.360 0.000 1.087 60 H CA 2.086 57.673 56.048 -0.767 0.000 1.291 60 H CB -0.126 29.178 29.762 -0.763 0.000 1.369 60 H HN 0.191 nan 8.280 nan 0.000 0.492 61 L N -0.167 121.014 121.223 -0.070 0.000 2.043 61 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 61 L C 2.203 178.961 176.870 -0.187 0.000 1.075 61 L CA 1.417 56.219 54.840 -0.063 0.000 0.752 61 L CB -0.906 41.167 42.059 0.024 0.000 0.891 61 L HN 0.379 nan 8.230 nan 0.000 0.432 62 L N -0.896 120.167 121.223 -0.266 0.000 2.012 62 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 62 L C 2.584 179.435 176.870 -0.032 0.000 1.073 62 L CA 1.981 56.715 54.840 -0.176 0.000 0.748 62 L CB -1.051 40.757 42.059 -0.418 0.000 0.891 62 L HN 0.437 nan 8.230 nan 0.000 0.431 63 C N -1.174 118.029 119.300 -0.162 0.000 2.446 63 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 63 C C 2.669 177.562 174.990 -0.162 0.000 1.275 63 C CA 0.682 59.624 59.018 -0.127 0.000 1.727 63 C CB -0.757 26.881 27.740 -0.169 0.000 2.010 63 C HN 0.587 nan 8.230 nan 0.000 0.486 64 E N 1.160 121.170 120.200 -0.317 0.000 2.051 64 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 64 E C 2.163 178.670 176.600 -0.155 0.000 0.991 64 E CA 1.601 57.846 56.400 -0.258 0.000 0.799 64 E CB -0.007 29.511 29.700 -0.303 0.000 0.748 64 E HN 0.586 nan 8.360 nan 0.000 0.449 65 S N -0.121 115.476 115.700 -0.173 0.000 2.383 65 S HA -0.081 4.389 4.470 -0.000 0.000 0.227 65 S C 1.326 175.721 174.600 -0.341 0.000 1.026 65 S CA 0.787 58.832 58.200 -0.259 0.000 0.981 65 S CB -0.177 62.819 63.200 -0.340 0.000 0.818 65 S HN 0.246 nan 8.310 nan 0.000 0.472 66 F N 1.200 121.101 119.950 -0.082 0.000 2.797 66 F HA 0.242 4.769 4.527 -0.000 0.000 0.302 66 F C 0.894 176.664 175.800 -0.051 0.000 1.130 66 F CA -0.060 57.906 58.000 -0.057 0.000 1.387 66 F CB -0.531 38.436 39.000 -0.056 0.000 1.107 66 F HN 0.081 nan 8.300 nan 0.000 0.577 67 E N 0.463 120.690 120.200 0.046 0.000 2.513 67 E HA -0.214 4.136 4.350 -0.000 0.000 0.257 67 E C -0.370 176.250 176.600 0.033 0.000 1.098 67 E CA -0.132 56.279 56.400 0.018 0.000 0.752 67 E CB -1.556 28.154 29.700 0.017 0.000 1.324 67 E HN 0.334 nan 8.360 nan 0.000 0.403 68 L N 0.627 121.871 121.223 0.034 0.000 2.439 68 L HA 0.158 4.498 4.340 -0.000 0.000 0.269 68 L C 1.112 177.998 176.870 0.026 0.000 1.179 68 L CA -0.319 54.539 54.840 0.031 0.000 0.828 68 L CB 0.240 42.316 42.059 0.028 0.000 1.106 68 L HN 0.004 nan 8.230 nan 0.000 0.467 69 D N 1.944 122.367 120.400 0.037 0.000 2.548 69 D HA -0.074 4.566 4.640 -0.000 0.000 0.231 69 D C 0.981 177.319 176.300 0.063 0.000 1.142 69 D CA 0.216 54.247 54.000 0.051 0.000 0.866 69 D CB 0.858 41.688 40.800 0.050 0.000 1.190 69 D HN 0.402 nan 8.370 nan 0.000 0.469 70 K N 0.774 121.226 120.400 0.086 0.000 2.442 70 K HA -0.128 4.192 4.320 -0.000 0.000 0.200 70 K C 1.654 178.312 176.600 0.096 0.000 1.045 70 K CA 0.637 56.976 56.287 0.086 0.000 0.937 70 K CB -0.150 32.413 32.500 0.104 0.000 0.757 70 K HN 0.413 nan 8.250 nan 0.000 0.474 71 S N -0.708 115.049 115.700 0.095 0.000 2.524 71 S HA 0.025 4.495 4.470 -0.000 0.000 0.215 71 S C 1.849 176.494 174.600 0.075 0.000 0.986 71 S CA -0.042 58.209 58.200 0.085 0.000 0.911 71 S CB 0.117 63.364 63.200 0.078 0.000 0.805 71 S HN -0.057 nan 8.310 nan 0.000 0.501 72 V N 1.381 121.343 119.914 0.081 0.000 2.332 72 V HA -0.098 4.022 4.120 -0.000 0.000 0.248 72 V C 2.081 178.244 176.094 0.115 0.000 1.055 72 V CA 2.220 64.566 62.300 0.077 0.000 1.038 72 V CB -1.036 30.828 31.823 0.068 0.000 0.651 72 V HN 0.633 nan 8.190 nan 0.000 0.450 73 F N 1.814 121.763 119.950 -0.001 0.000 2.084 73 F HA 0.002 4.529 4.527 -0.000 0.000 0.296 73 F C -0.055 175.770 175.800 0.042 0.000 1.111 73 F CA 1.370 59.379 58.000 0.016 0.000 1.224 73 F CB -1.735 37.275 39.000 0.016 0.000 0.991 73 F HN 0.214 nan 8.300 nan 0.000 0.471 74 P HA -0.228 nan 4.420 nan 0.000 0.216 74 P C 2.306 179.515 177.300 -0.151 0.000 1.157 74 P CA 1.608 64.605 63.100 -0.173 0.000 0.880 74 P CB -0.188 31.504 31.700 -0.015 0.000 0.791 75 L N -0.208 120.975 121.223 -0.066 0.000 2.056 75 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 75 L C 2.200 179.038 176.870 -0.054 0.000 1.078 75 L CA 2.692 57.512 54.840 -0.034 0.000 0.749 75 L CB -1.271 40.787 42.059 -0.001 0.000 0.901 75 L HN 0.118 nan 8.230 nan 0.000 0.433 76 S N -1.182 114.473 115.700 -0.075 0.000 2.423 76 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 76 S C 1.894 176.435 174.600 -0.098 0.000 1.014 76 S CA 1.185 59.349 58.200 -0.060 0.000 0.965 76 S CB -0.620 62.577 63.200 -0.005 0.000 0.785 76 S HN 0.261 nan 8.310 nan 0.000 0.495 77 V N 1.470 121.240 119.914 -0.240 0.000 2.379 77 V HA -0.092 4.028 4.120 -0.000 0.000 0.245 77 V C 2.981 179.047 176.094 -0.047 0.000 1.044 77 V CA 1.828 64.005 62.300 -0.206 0.000 1.036 77 V CB -1.160 30.424 31.823 -0.399 0.000 0.664 77 V HN 0.669 nan 8.190 nan 0.000 0.453 78 S N -0.158 115.520 115.700 -0.037 0.000 2.353 78 S HA -0.197 4.273 4.470 -0.000 0.000 0.222 78 S C 1.965 176.619 174.600 0.091 0.000 1.035 78 S CA 1.962 60.193 58.200 0.051 0.000 1.025 78 S CB -0.392 62.835 63.200 0.045 0.000 0.902 78 S HN 0.486 nan 8.310 nan 0.000 0.440 79 I N 1.165 121.766 120.570 0.050 0.000 2.208 79 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 79 I C 2.386 178.568 176.117 0.109 0.000 1.097 79 I CA 1.192 62.526 61.300 0.058 0.000 1.363 79 I CB -0.403 37.596 38.000 -0.001 0.000 1.051 79 I HN 0.366 nan 8.210 nan 0.000 0.413 80 L N 0.811 122.098 121.223 0.106 0.000 1.970 80 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 80 L C 2.048 179.057 176.870 0.232 0.000 1.071 80 L CA 2.093 57.034 54.840 0.169 0.000 0.751 80 L CB -0.797 41.374 42.059 0.186 0.000 0.889 80 L HN 0.172 nan 8.230 nan 0.000 0.432 81 D N -0.308 120.250 120.400 0.263 0.000 2.087 81 D HA -0.201 4.439 4.640 -0.000 0.000 0.192 81 D C 2.297 178.797 176.300 0.333 0.000 0.993 81 D CA 1.594 55.798 54.000 0.341 0.000 0.828 81 D CB -0.275 40.674 40.800 0.249 0.000 0.968 81 D HN 0.348 nan 8.370 nan 0.000 0.448 82 R N -0.380 120.310 120.500 0.316 0.000 2.112 82 R HA -0.230 4.110 4.340 -0.000 0.000 0.242 82 R C 2.445 178.821 176.300 0.126 0.000 1.137 82 R CA 1.543 57.767 56.100 0.206 0.000 0.944 82 R CB -0.670 29.720 30.300 0.150 0.000 0.857 82 R HN 0.290 nan 8.270 nan 0.000 0.435 83 Y N 1.101 121.411 120.300 0.017 0.000 2.207 83 Y HA -0.151 4.399 4.550 0.000 0.000 0.287 83 Y C 1.580 177.431 175.900 -0.082 0.000 1.156 83 Y CA 1.451 59.527 58.100 -0.040 0.000 1.182 83 Y CB -0.072 38.353 38.460 -0.058 0.000 0.979 83 Y HN 0.010 nan 8.280 nan 0.000 0.521 84 L N -0.518 120.601 121.223 -0.174 0.000 2.627 84 L HA -0.024 4.316 4.340 -0.000 0.000 0.232 84 L C 1.222 177.930 176.870 -0.271 0.000 1.150 84 L CA -0.173 54.432 54.840 -0.391 0.000 0.917 84 L CB -0.401 41.280 42.059 -0.631 0.000 1.104 84 L HN 0.349 nan 8.230 nan 0.000 0.445 85 C N -0.945 118.278 119.300 -0.129 0.000 2.673 85 C HA 0.066 4.526 4.460 -0.000 0.000 0.264 85 C C 2.322 177.230 174.990 -0.137 0.000 1.304 85 C CA -0.049 58.928 59.018 -0.068 0.000 1.727 85 C CB -0.283 27.455 27.740 -0.003 0.000 1.932 85 C HN 0.473 nan 8.230 nan 0.000 0.563 86 K N 0.142 120.401 120.400 -0.234 0.000 2.312 86 K HA 0.142 4.462 4.320 -0.000 0.000 0.206 86 K C 0.565 176.990 176.600 -0.292 0.000 1.121 86 K CA 0.377 56.527 56.287 -0.228 0.000 0.923 86 K CB 0.242 32.629 32.500 -0.188 0.000 1.162 86 K HN 0.191 nan 8.250 nan 0.000 0.478 87 K N 1.340 121.434 120.400 -0.511 0.000 2.245 87 K HA 0.274 4.594 4.320 -0.000 0.000 0.234 87 K C -0.445 175.930 176.600 -0.376 0.000 1.021 87 K CA -0.567 55.462 56.287 -0.430 0.000 0.898 87 K CB 1.335 33.543 32.500 -0.487 0.000 1.163 87 K HN -0.126 nan 8.250 nan 0.000 0.459 88 Q N -0.377 119.283 119.800 -0.233 0.000 2.235 88 Q HA 0.500 4.840 4.340 -0.000 0.000 0.256 88 Q C -0.620 175.292 176.000 -0.146 0.000 0.951 88 Q CA -0.268 55.428 55.803 -0.180 0.000 0.890 88 Q CB 1.672 30.343 28.738 -0.111 0.000 1.279 88 Q HN 0.753 nan 8.270 nan 0.000 0.444 89 G N 0.783 109.488 108.800 -0.158 0.000 2.416 89 G HA2 0.558 4.518 3.960 -0.000 0.000 0.329 89 G HA3 0.558 4.518 3.960 -0.000 0.000 0.329 89 G C -1.045 173.815 174.900 -0.067 0.000 1.173 89 G CA -0.374 44.660 45.100 -0.110 0.000 0.929 89 G HN 0.639 nan 8.290 nan 0.000 0.475 90 T N -1.051 113.483 114.554 -0.033 0.000 2.855 90 T HA 0.375 4.725 4.350 -0.000 0.000 0.281 90 T C 1.117 175.820 174.700 0.005 0.000 1.007 90 T CA -0.726 61.367 62.100 -0.012 0.000 1.009 90 T CB 2.088 70.951 68.868 -0.008 0.000 0.983 90 T HN 0.412 nan 8.240 nan 0.000 0.455 91 K N 1.360 121.771 120.400 0.019 0.000 2.127 91 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 91 K C 2.442 179.052 176.600 0.016 0.000 1.047 91 K CA 2.027 58.332 56.287 0.030 0.000 0.927 91 K CB -0.394 32.124 32.500 0.030 0.000 0.716 91 K HN 0.786 nan 8.250 nan 0.000 0.450 92 K N 0.728 121.133 120.400 0.009 0.000 2.505 92 K HA -0.018 4.302 4.320 -0.000 0.000 0.192 92 K C 1.373 177.978 176.600 0.008 0.000 1.025 92 K CA 1.369 57.660 56.287 0.007 0.000 1.086 92 K CB -0.030 32.474 32.500 0.007 0.000 0.840 92 K HN 0.187 nan 8.250 nan 0.000 0.514 93 T N -1.334 113.221 114.554 0.001 0.000 3.130 93 T HA 0.226 4.576 4.350 -0.000 0.000 0.288 93 T C 1.431 176.119 174.700 -0.020 0.000 0.936 93 T CA -0.046 62.046 62.100 -0.013 0.000 0.897 93 T CB -0.288 68.569 68.868 -0.018 0.000 1.178 93 T HN 0.312 nan 8.240 nan 0.000 0.543 94 L N 1.041 122.267 121.223 0.006 0.000 2.079 94 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 94 L C 2.549 179.442 176.870 0.040 0.000 1.081 94 L CA 1.858 56.719 54.840 0.036 0.000 0.752 94 L CB -0.195 41.914 42.059 0.083 0.000 0.896 94 L HN 0.420 nan 8.230 nan 0.000 0.433 95 Q N -0.053 119.748 119.800 0.001 0.000 2.084 95 Q HA -0.297 4.043 4.340 -0.000 0.000 0.202 95 Q C 2.205 178.203 176.000 -0.004 0.000 0.978 95 Q CA 1.879 57.667 55.803 -0.024 0.000 0.844 95 Q CB 0.043 28.702 28.738 -0.132 0.000 0.898 95 Q HN 0.319 nan 8.270 nan 0.000 0.426 96 K N 0.138 120.449 120.400 -0.149 0.000 2.063 96 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 96 K C 1.891 178.339 176.600 -0.254 0.000 1.048 96 K CA 1.421 57.438 56.287 -0.449 0.000 0.928 96 K CB -0.094 32.114 32.500 -0.486 0.000 0.713 96 K HN 0.247 nan 8.250 nan 0.000 0.442 97 I N 0.047 120.541 120.570 -0.127 0.000 2.142 97 I HA -0.195 3.975 4.170 -0.000 0.000 0.240 97 I C 2.430 178.520 176.117 -0.046 0.000 1.078 97 I CA 1.521 62.752 61.300 -0.114 0.000 1.343 97 I CB -0.613 37.369 38.000 -0.029 0.000 1.046 97 I HN 0.364 nan 8.210 nan 0.000 0.405 98 G N 0.256 109.109 108.800 0.089 0.000 2.432 98 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 98 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 98 G C 1.838 176.870 174.900 0.219 0.000 1.135 98 G CA 0.784 46.003 45.100 0.199 0.000 0.767 98 G HN 0.493 nan 8.290 nan 0.000 0.550 99 A N 1.163 124.134 122.820 0.251 0.000 1.902 99 A HA 0.304 4.624 4.320 -0.000 0.000 0.217 99 A C 2.729 180.343 177.584 0.050 0.000 1.181 99 A CA 2.132 54.313 52.037 0.240 0.000 0.623 99 A CB -0.654 18.527 19.000 0.301 0.000 0.818 99 A HN 0.750 nan 8.150 nan 0.000 0.443 100 A N -1.425 121.361 122.820 -0.057 0.000 2.119 100 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 100 A C 2.128 179.642 177.584 -0.117 0.000 1.152 100 A CA 1.261 53.229 52.037 -0.116 0.000 0.708 100 A CB -0.955 17.925 19.000 -0.200 0.000 0.805 100 A HN 0.598 nan 8.150 nan 0.000 0.460 101 C N -1.518 117.732 119.300 -0.083 0.000 2.489 101 C HA -0.051 4.409 4.460 -0.000 0.000 0.279 101 C C 2.610 177.581 174.990 -0.031 0.000 1.266 101 C CA 0.904 59.883 59.018 -0.064 0.000 1.707 101 C CB -1.216 26.512 27.740 -0.021 0.000 2.059 101 C HN 0.439 nan 8.230 nan 0.000 0.481 102 V N 1.196 121.112 119.914 0.003 0.000 2.392 102 V HA -0.221 3.899 4.120 -0.000 0.000 0.249 102 V C 2.376 178.453 176.094 -0.027 0.000 1.059 102 V CA 2.004 64.305 62.300 0.001 0.000 1.051 102 V CB -0.764 31.052 31.823 -0.011 0.000 0.658 102 V HN 0.522 nan 8.190 nan 0.000 0.455 103 L N -0.101 121.099 121.223 -0.039 0.000 1.994 103 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 103 L C 2.176 179.012 176.870 -0.056 0.000 1.071 103 L CA 1.991 56.801 54.840 -0.049 0.000 0.745 103 L CB -0.480 41.549 42.059 -0.049 0.000 0.892 103 L HN 0.209 nan 8.230 nan 0.000 0.431 104 I N -0.515 120.010 120.570 -0.076 0.000 2.163 104 I HA -0.251 3.919 4.170 -0.000 0.000 0.243 104 I C 2.487 178.574 176.117 -0.050 0.000 1.085 104 I CA 1.448 62.698 61.300 -0.084 0.000 1.347 104 I CB -1.134 36.789 38.000 -0.129 0.000 1.044 104 I HN 0.440 nan 8.210 nan 0.000 0.408 105 G N 0.452 109.231 108.800 -0.037 0.000 2.459 105 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.217 105 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.217 105 G C 1.809 176.706 174.900 -0.005 0.000 1.183 105 G CA 1.295 46.387 45.100 -0.014 0.000 0.776 105 G HN 0.506 nan 8.290 nan 0.000 0.552 106 S N 0.493 116.186 115.700 -0.010 0.000 2.382 106 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 106 S C 2.113 176.707 174.600 -0.011 0.000 1.027 106 S CA 1.698 59.892 58.200 -0.010 0.000 0.991 106 S CB -0.323 62.860 63.200 -0.029 0.000 0.823 106 S HN 0.423 nan 8.310 nan 0.000 0.469 107 K N 0.369 120.759 120.400 -0.017 0.000 2.280 107 K HA 0.111 4.431 4.320 -0.000 0.000 0.202 107 K C 1.730 178.331 176.600 0.002 0.000 1.047 107 K CA 1.422 57.702 56.287 -0.011 0.000 0.942 107 K CB -0.231 32.258 32.500 -0.017 0.000 0.739 107 K HN 0.535 nan 8.250 nan 0.000 0.457 108 I N -0.576 119.996 120.570 0.003 0.000 3.039 108 I HA -0.052 4.118 4.170 -0.000 0.000 0.270 108 I C 1.567 177.693 176.117 0.015 0.000 1.150 108 I CA 0.182 61.489 61.300 0.013 0.000 1.448 108 I CB 0.305 38.314 38.000 0.014 0.000 1.197 108 I HN -0.106 nan 8.210 nan 0.000 0.450 109 R N 0.408 120.917 120.500 0.016 0.000 2.507 109 R HA 0.361 4.701 4.340 -0.000 0.000 0.298 109 R C -0.240 176.073 176.300 0.023 0.000 0.999 109 R CA 0.196 56.309 56.100 0.022 0.000 1.082 109 R CB 0.588 30.905 30.300 0.029 0.000 1.246 109 R HN 0.112 nan 8.270 nan 0.000 0.553 110 T N -1.231 113.333 114.554 0.017 0.000 2.868 110 T HA 0.157 4.507 4.350 -0.000 0.000 0.306 110 T C 0.382 175.088 174.700 0.010 0.000 1.224 110 T CA -0.428 61.682 62.100 0.016 0.000 1.012 110 T CB 2.369 71.247 68.868 0.016 0.000 1.221 110 T HN -0.159 nan 8.240 nan 0.000 0.499 111 V N 1.896 121.817 119.914 0.011 0.000 2.649 111 V HA 0.418 4.538 4.120 -0.000 0.000 0.248 111 V C 0.587 176.684 176.094 0.005 0.000 1.054 111 V CA 1.232 63.537 62.300 0.008 0.000 1.073 111 V CB -0.076 31.753 31.823 0.009 0.000 0.699 111 V HN 0.517 nan 8.190 nan 0.000 0.463 112 K N 1.768 122.170 120.400 0.004 0.000 2.527 112 K HA 0.428 4.748 4.320 -0.000 0.000 0.240 112 K C -2.757 173.834 176.600 -0.015 0.000 0.989 112 K CA -2.300 53.985 56.287 -0.002 0.000 0.985 112 K CB 1.382 33.885 32.500 0.005 0.000 1.221 112 K HN 0.273 nan 8.250 nan 0.000 0.458 113 P HA 0.120 nan 4.420 nan 0.000 0.271 113 P C -0.085 177.174 177.300 -0.069 0.000 1.233 113 P CA -0.489 62.589 63.100 -0.036 0.000 0.789 113 P CB 0.503 32.186 31.700 -0.029 0.000 0.951 114 M N 1.394 120.937 119.600 -0.095 0.000 2.238 114 M HA 0.217 4.697 4.480 -0.000 0.000 0.347 114 M C 0.230 176.461 176.300 -0.116 0.000 1.173 114 M CA 0.463 55.666 55.300 -0.162 0.000 1.147 114 M CB 0.289 32.777 32.600 -0.186 0.000 1.547 114 M HN 0.471 nan 8.290 nan 0.000 0.455 115 T N 1.157 115.632 114.554 -0.131 0.000 2.943 115 T HA 0.375 4.725 4.350 -0.000 0.000 0.284 115 T C 0.794 175.468 174.700 -0.043 0.000 1.015 115 T CA -0.746 61.310 62.100 -0.073 0.000 1.042 115 T CB 1.266 70.095 68.868 -0.066 0.000 1.055 115 T HN 0.595 nan 8.240 nan 0.000 0.500 116 V N 2.041 121.952 119.914 -0.004 0.000 2.295 116 V HA -0.125 3.995 4.120 -0.000 0.000 0.246 116 V C 2.448 178.579 176.094 0.061 0.000 1.049 116 V CA 2.698 65.024 62.300 0.044 0.000 1.024 116 V CB -1.086 30.767 31.823 0.050 0.000 0.648 116 V HN 1.121 nan 8.190 nan 0.000 0.447 117 S N -1.399 114.317 115.700 0.027 0.000 2.795 117 S HA -0.109 4.361 4.470 -0.000 0.000 0.236 117 S C 1.469 176.082 174.600 0.022 0.000 0.973 117 S CA 1.445 59.657 58.200 0.020 0.000 0.982 117 S CB -0.313 62.878 63.200 -0.016 0.000 0.786 117 S HN 0.764 nan 8.310 nan 0.000 0.538 118 K N -0.296 120.121 120.400 0.028 0.000 2.585 118 K HA 0.394 4.714 4.320 -0.000 0.000 0.210 118 K C 1.304 177.941 176.600 0.060 0.000 1.504 118 K CA 0.029 56.323 56.287 0.011 0.000 1.029 118 K CB 0.161 32.566 32.500 -0.159 0.000 1.332 118 K HN 0.302 nan 8.250 nan 0.000 0.569 119 L N 1.095 122.368 121.223 0.083 0.000 2.249 119 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 119 L C 2.250 179.280 176.870 0.268 0.000 1.090 119 L CA 1.231 56.190 54.840 0.198 0.000 0.802 119 L CB -0.280 41.907 42.059 0.214 0.000 0.947 119 L HN 0.268 nan 8.230 nan 0.000 0.453 120 T N -2.249 112.413 114.554 0.179 0.000 2.571 120 T HA -0.321 4.029 4.350 -0.000 0.000 0.255 120 T C 1.832 176.458 174.700 -0.123 0.000 1.100 120 T CA 1.348 63.395 62.100 -0.089 0.000 1.199 120 T CB -1.054 67.831 68.868 0.028 0.000 0.870 120 T HN 0.223 nan 8.240 nan 0.000 0.399 121 Y N 2.236 122.481 120.300 -0.091 0.000 2.215 121 Y HA -0.090 4.460 4.550 0.000 0.000 0.282 121 Y C 0.844 176.738 175.900 -0.010 0.000 1.207 121 Y CA 1.001 59.069 58.100 -0.052 0.000 1.196 121 Y CB -0.637 37.819 38.460 -0.007 0.000 0.969 121 Y HN 0.171 nan 8.280 nan 0.000 0.528 122 L N 0.917 122.203 121.223 0.104 0.000 2.783 122 L HA 0.514 4.854 4.340 -0.000 0.000 0.235 122 L C 0.278 177.279 176.870 0.217 0.000 1.260 122 L CA 0.667 55.588 54.840 0.135 0.000 1.184 122 L CB -0.393 41.838 42.059 0.287 0.000 1.472 122 L HN 0.367 nan 8.230 nan 0.000 0.426 128 T N -1.782 112.906 114.554 0.223 0.000 2.810 128 T HA 0.279 4.629 4.350 -0.000 0.000 0.277 128 T C 0.837 175.670 174.700 0.223 0.000 0.973 128 T CA -0.071 62.117 62.100 0.148 0.000 0.949 128 T CB 1.045 69.970 68.868 0.095 0.000 1.075 128 T HN 0.868 nan 8.240 nan 0.000 0.537 129 N N 0.350 119.137 118.700 0.145 0.000 2.171 129 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 129 N C 2.216 177.785 175.510 0.098 0.000 1.021 129 N CA 0.962 54.094 53.050 0.136 0.000 0.854 129 N CB -0.499 38.041 38.487 0.088 0.000 0.994 129 N HN 0.618 nan 8.380 nan 0.000 0.426 130 L N 1.358 122.625 121.223 0.073 0.000 2.081 130 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 130 L C 2.172 179.066 176.870 0.040 0.000 1.080 130 L CA 1.639 56.508 54.840 0.048 0.000 0.754 130 L CB -0.272 41.812 42.059 0.041 0.000 0.893 130 L HN 0.115 nan 8.230 nan 0.000 0.433 131 E N -0.189 120.050 120.200 0.065 0.000 2.150 131 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 131 E C 2.271 178.850 176.600 -0.035 0.000 0.985 131 E CA 1.239 57.659 56.400 0.034 0.000 0.814 131 E CB -0.185 29.567 29.700 0.088 0.000 0.752 131 E HN 0.583 nan 8.360 nan 0.000 0.466 132 L N 0.780 122.008 121.223 0.008 0.000 2.044 132 L HA -0.151 4.189 4.340 -0.000 0.000 0.205 132 L C 2.344 179.175 176.870 -0.064 0.000 1.075 132 L CA 1.085 55.881 54.840 -0.073 0.000 0.747 132 L CB -0.145 41.958 42.059 0.073 0.000 0.903 132 L HN 0.156 nan 8.230 nan 0.000 0.435 133 I N 0.235 120.796 120.570 -0.016 0.000 2.163 133 I HA -0.367 3.803 4.170 -0.000 0.000 0.243 133 I C 1.962 178.053 176.117 -0.043 0.000 1.085 133 I CA 1.841 63.127 61.300 -0.024 0.000 1.347 133 I CB -0.420 37.582 38.000 0.003 0.000 1.044 133 I HN 0.346 nan 8.210 nan 0.000 0.408 134 N N -0.012 118.667 118.700 -0.034 0.000 2.223 134 N HA -0.257 4.483 4.740 -0.000 0.000 0.185 134 N C 1.817 177.283 175.510 -0.072 0.000 1.016 134 N CA 0.826 53.853 53.050 -0.037 0.000 0.863 134 N CB -0.078 38.397 38.487 -0.019 0.000 0.983 134 N HN 0.267 nan 8.380 nan 0.000 0.429 135 Q N 1.152 120.887 119.800 -0.110 0.000 2.172 135 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 135 Q C 1.703 177.574 176.000 -0.216 0.000 0.964 135 Q CA 1.298 57.001 55.803 -0.167 0.000 0.855 135 Q CB -0.052 28.558 28.738 -0.214 0.000 0.918 135 Q HN 0.374 nan 8.270 nan 0.000 0.444 136 E N -0.174 119.916 120.200 -0.183 0.000 2.106 136 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 136 E C 1.664 178.128 176.600 -0.227 0.000 0.984 136 E CA 1.130 57.405 56.400 -0.208 0.000 0.806 136 E CB 0.025 29.632 29.700 -0.156 0.000 0.750 136 E HN 0.257 nan 8.360 nan 0.000 0.458 137 K N 0.227 120.536 120.400 -0.151 0.000 2.103 137 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 137 K C 1.686 178.226 176.600 -0.099 0.000 1.052 137 K CA 1.582 57.802 56.287 -0.112 0.000 0.945 137 K CB 0.162 32.643 32.500 -0.031 0.000 0.722 137 K HN 0.040 nan 8.250 nan 0.000 0.443 138 D N 0.496 120.843 120.400 -0.089 0.000 2.123 138 D HA -0.081 4.559 4.640 -0.000 0.000 0.200 138 D C 1.894 178.183 176.300 -0.018 0.000 0.976 138 D CA 0.932 54.916 54.000 -0.027 0.000 0.831 138 D CB -0.000 40.804 40.800 0.006 0.000 0.974 138 D HN 0.221 nan 8.370 nan 0.000 0.469 139 I N 0.778 121.219 120.570 -0.215 0.000 2.099 139 I HA -0.280 3.890 4.170 -0.000 0.000 0.239 139 I C 2.510 178.520 176.117 -0.178 0.000 1.066 139 I CA 0.841 61.943 61.300 -0.330 0.000 1.324 139 I CB -0.241 37.386 38.000 -0.623 0.000 1.037 139 I HN -0.021 nan 8.210 nan 0.000 0.401 140 L N 0.542 121.558 121.223 -0.346 0.000 2.013 140 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 140 L C 2.690 179.319 176.870 -0.402 0.000 1.073 140 L CA 2.189 56.673 54.840 -0.594 0.000 0.753 140 L CB -0.728 40.650 42.059 -1.135 0.000 0.890 140 L HN 0.427 nan 8.230 nan 0.000 0.432 141 E N 0.119 120.225 120.200 -0.157 0.000 2.285 141 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 141 E C 2.053 178.716 176.600 0.105 0.000 0.997 141 E CA 0.871 57.332 56.400 0.102 0.000 0.845 141 E CB -0.093 29.718 29.700 0.184 0.000 0.782 141 E HN 0.410 nan 8.360 nan 0.000 0.491 142 A N 1.712 124.581 122.820 0.082 0.000 1.898 142 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 142 A C 2.154 179.785 177.584 0.078 0.000 1.181 142 A CA 0.899 52.989 52.037 0.090 0.000 0.620 142 A CB -0.518 18.564 19.000 0.137 0.000 0.819 142 A HN 0.300 nan 8.150 nan 0.000 0.442 143 L N -1.619 119.653 121.223 0.082 0.000 2.599 143 L HA 0.065 4.405 4.340 -0.000 0.000 0.230 143 L C 0.244 177.175 176.870 0.100 0.000 1.141 143 L CA 0.235 55.118 54.840 0.073 0.000 0.877 143 L CB -0.279 41.815 42.059 0.058 0.000 1.009 143 L HN 0.245 nan 8.230 nan 0.000 0.447 144 K N -1.544 118.946 120.400 0.149 0.000 3.035 144 K HA -0.252 4.068 4.320 -0.000 0.000 0.262 144 K C -0.343 176.484 176.600 0.378 0.000 1.024 144 K CA 0.770 57.207 56.287 0.250 0.000 0.748 144 K CB -2.196 30.392 32.500 0.146 0.000 1.247 144 K HN 0.416 nan 8.250 nan 0.000 0.482 145 W N -2.194 119.118 121.300 0.020 0.000 3.207 145 W HA -0.257 4.403 4.660 -0.000 0.000 0.291 145 W C 0.210 176.738 176.519 0.015 0.000 1.105 145 W CA 1.026 58.380 57.345 0.015 0.000 0.612 145 W CB -1.766 27.700 29.460 0.009 0.000 2.140 145 W HN 0.422 nan 8.180 nan 0.000 1.420 146 D N 0.454 120.960 120.400 0.178 0.000 2.551 146 D HA 0.192 4.832 4.640 -0.000 0.000 0.223 146 D C 1.436 177.780 176.300 0.074 0.000 1.144 146 D CA 1.185 55.252 54.000 0.113 0.000 1.025 146 D CB 0.238 41.090 40.800 0.086 0.000 1.085 146 D HN 0.224 nan 8.370 nan 0.000 0.506 147 T N -0.299 114.295 114.554 0.067 0.000 3.010 147 T HA 0.043 4.393 4.350 -0.000 0.000 0.252 147 T C 1.046 175.766 174.700 0.033 0.000 1.047 147 T CA -0.150 61.968 62.100 0.030 0.000 1.140 147 T CB 0.124 68.993 68.868 0.002 0.000 0.885 147 T HN 0.109 nan 8.240 nan 0.000 0.464 148 E N 1.844 122.069 120.200 0.042 0.000 2.428 148 E HA 0.550 4.900 4.350 -0.000 0.000 0.257 148 E C -0.391 176.234 176.600 0.040 0.000 1.197 148 E CA 0.528 56.950 56.400 0.037 0.000 0.974 148 E CB 0.518 30.241 29.700 0.037 0.000 0.976 148 E HN 0.726 nan 8.360 nan 0.000 0.463 149 A N 0.810 123.653 122.820 0.038 0.000 2.569 149 A HA 0.359 4.679 4.320 -0.000 0.000 0.292 149 A C -1.458 176.155 177.584 0.048 0.000 1.032 149 A CA -0.601 51.465 52.037 0.048 0.000 0.669 149 A CB 0.708 19.745 19.000 0.061 0.000 1.290 149 A HN 0.306 nan 8.150 nan 0.000 0.422 150 V N 2.089 122.041 119.914 0.064 0.000 2.485 150 V HA 0.229 4.348 4.120 -0.000 0.000 0.287 150 V C 0.103 176.263 176.094 0.111 0.000 1.022 150 V CA 0.503 62.850 62.300 0.077 0.000 1.067 150 V CB 0.183 32.079 31.823 0.121 0.000 0.967 150 V HN 0.571 nan 8.190 nan 0.000 0.479 151 L N 4.593 125.873 121.223 0.095 0.000 2.309 151 L HA 0.467 4.807 4.340 -0.000 0.000 0.282 151 L C 1.602 178.569 176.870 0.162 0.000 1.036 151 L CA -0.495 54.404 54.840 0.098 0.000 0.806 151 L CB 1.338 43.433 42.059 0.060 0.000 1.220 151 L HN 0.709 nan 8.230 nan 0.000 0.429 152 A N 1.673 124.571 122.820 0.129 0.000 2.009 152 A HA -0.239 4.081 4.320 -0.000 0.000 0.222 152 A C 2.100 179.776 177.584 0.153 0.000 1.175 152 A CA 2.725 54.838 52.037 0.127 0.000 0.651 152 A CB -0.626 18.389 19.000 0.026 0.000 0.815 152 A HN 0.843 nan 8.150 nan 0.000 0.459 153 T N -0.954 113.657 114.554 0.094 0.000 3.055 153 T HA -0.039 4.311 4.350 -0.000 0.000 0.265 153 T C 1.184 175.933 174.700 0.082 0.000 1.111 153 T CA 1.071 63.200 62.100 0.049 0.000 1.118 153 T CB -0.451 68.433 68.868 0.027 0.000 0.909 153 T HN 0.496 nan 8.240 nan 0.000 0.501 154 D N 0.140 120.591 120.400 0.086 0.000 2.312 154 D HA 0.015 4.655 4.640 -0.000 0.000 0.211 154 D C 1.338 177.597 176.300 -0.069 0.000 0.964 154 D CA 0.678 54.675 54.000 -0.005 0.000 0.877 154 D CB -0.076 40.665 40.800 -0.099 0.000 0.924 154 D HN 0.465 nan 8.370 nan 0.000 0.515 155 F N 0.787 120.729 119.950 -0.012 0.000 2.416 155 F HA 0.046 4.573 4.527 0.000 0.000 0.296 155 F C 2.271 178.033 175.800 -0.063 0.000 1.099 155 F CA 0.109 58.090 58.000 -0.031 0.000 1.427 155 F CB -0.241 38.741 39.000 -0.029 0.000 1.079 155 F HN -0.148 nan 8.300 nan 0.000 0.536 156 L N -0.183 121.099 121.223 0.098 0.000 2.011 156 L HA -0.349 3.990 4.340 -0.000 0.000 0.225 156 L C 2.339 179.148 176.870 -0.101 0.000 1.084 156 L CA 1.334 56.163 54.840 -0.018 0.000 0.791 156 L CB -0.744 41.272 42.059 -0.072 0.000 0.898 156 L HN 0.129 nan 8.230 nan 0.000 0.440 157 I N -1.037 119.471 120.570 -0.104 0.000 2.235 157 I HA -0.106 4.064 4.170 -0.000 0.000 0.241 157 I C -0.062 175.824 176.117 -0.385 0.000 1.085 157 I CA 1.261 62.338 61.300 -0.373 0.000 1.378 157 I CB -2.452 35.360 38.000 -0.313 0.000 1.076 157 I HN 0.151 nan 8.210 nan 0.000 0.415 158 P HA -0.164 nan 4.420 nan 0.000 0.217 158 P C 2.226 179.489 177.300 -0.062 0.000 1.151 158 P CA 1.466 64.503 63.100 -0.105 0.000 0.849 158 P CB -0.012 31.643 31.700 -0.075 0.000 0.787 159 L N -1.638 119.562 121.223 -0.038 0.000 2.027 159 L HA -0.192 4.148 4.340 -0.000 0.000 0.206 159 L C 2.602 179.413 176.870 -0.099 0.000 1.074 159 L CA 1.494 56.323 54.840 -0.020 0.000 0.745 159 L CB -1.269 40.793 42.059 0.004 0.000 0.898 159 L HN 0.069 nan 8.230 nan 0.000 0.433 160 C N -0.034 119.125 119.300 -0.235 0.000 2.398 160 C HA -0.222 4.238 4.460 -0.000 0.000 0.276 160 C C 2.669 177.597 174.990 -0.102 0.000 1.222 160 C CA 1.603 60.442 59.018 -0.298 0.000 1.746 160 C CB -1.266 26.036 27.740 -0.730 0.000 2.039 160 C HN 0.628 nan 8.230 nan 0.000 0.470 161 N N 0.937 119.551 118.700 -0.143 0.000 2.084 161 N HA -0.102 4.638 4.740 -0.000 0.000 0.190 161 N C 1.673 177.263 175.510 0.134 0.000 1.030 161 N CA 1.931 55.080 53.050 0.165 0.000 0.849 161 N CB -0.273 38.306 38.487 0.152 0.000 1.012 161 N HN 0.423 nan 8.380 nan 0.000 0.423 162 A N 0.241 123.102 122.820 0.067 0.000 1.933 162 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 162 A C 1.896 179.540 177.584 0.101 0.000 1.175 162 A CA 0.931 53.016 52.037 0.080 0.000 0.628 162 A CB -0.706 18.334 19.000 0.066 0.000 0.814 162 A HN 0.380 nan 8.150 nan 0.000 0.444 163 L N -0.679 120.601 121.223 0.095 0.000 2.675 163 L HA 0.033 4.373 4.340 -0.000 0.000 0.239 163 L C 0.372 177.362 176.870 0.201 0.000 1.151 163 L CA 0.062 54.995 54.840 0.154 0.000 0.905 163 L CB -0.226 41.891 42.059 0.096 0.000 1.057 163 L HN 0.219 nan 8.230 nan 0.000 0.435 164 K N 0.211 120.716 120.400 0.175 0.000 3.016 164 K HA -0.202 4.118 4.320 -0.000 0.000 0.262 164 K C 0.113 176.843 176.600 0.217 0.000 1.043 164 K CA 0.742 57.142 56.287 0.188 0.000 0.761 164 K CB -1.895 30.693 32.500 0.148 0.000 1.230 164 K HN 0.399 nan 8.250 nan 0.000 0.485 165 I N 2.871 123.590 120.570 0.248 0.000 2.598 165 I HA 0.010 4.180 4.170 -0.000 0.000 0.284 165 I C -1.258 175.049 176.117 0.317 0.000 1.140 165 I CA -1.556 59.907 61.300 0.272 0.000 1.420 165 I CB 0.172 38.312 38.000 0.233 0.000 1.387 165 I HN -0.078 nan 8.210 nan 0.000 0.553 166 P HA -0.004 nan 4.420 nan 0.000 0.264 166 P C 0.219 177.396 177.300 -0.204 0.000 1.193 166 P CA 0.117 63.218 63.100 0.003 0.000 0.763 166 P CB 0.714 32.415 31.700 0.001 0.000 0.810 167 E N 1.877 121.729 120.200 -0.580 0.000 2.147 167 E HA -0.248 4.102 4.350 -0.000 0.000 0.199 167 E C 1.241 177.371 176.600 -0.784 0.000 1.005 167 E CA 1.700 57.291 56.400 -1.348 0.000 0.810 167 E CB -0.163 28.901 29.700 -1.061 0.000 0.736 167 E HN 0.570 nan 8.360 nan 0.000 0.460 168 D N 0.294 120.481 120.400 -0.355 0.000 2.254 168 D HA -0.219 4.421 4.640 -0.000 0.000 0.201 168 D C 1.660 177.925 176.300 -0.058 0.000 0.998 168 D CA 1.010 54.912 54.000 -0.163 0.000 0.885 168 D CB -0.151 40.596 40.800 -0.088 0.000 0.915 168 D HN 0.327 nan 8.370 nan 0.000 0.460 169 L N -0.794 120.434 121.223 0.008 0.000 2.607 169 L HA 0.085 4.425 4.340 -0.000 0.000 0.228 169 L C 1.852 178.907 176.870 0.308 0.000 1.123 169 L CA -0.405 54.527 54.840 0.153 0.000 0.890 169 L CB -0.024 42.139 42.059 0.172 0.000 1.103 169 L HN -0.023 nan 8.230 nan 0.000 0.468 170 W N 0.923 122.238 121.300 0.026 0.000 2.381 170 W HA -0.008 4.652 4.660 -0.000 0.000 0.301 170 W C -0.263 176.299 176.519 0.072 0.000 1.205 170 W CA 0.461 57.834 57.345 0.046 0.000 1.285 170 W CB -2.281 27.193 29.460 0.023 0.000 1.133 170 W HN 0.099 nan 8.180 nan 0.000 0.521 171 P HA -0.278 nan 4.420 nan 0.000 0.213 171 P C 1.693 179.094 177.300 0.168 0.000 1.176 171 P CA 3.082 66.282 63.100 0.167 0.000 0.919 171 P CB -0.442 31.317 31.700 0.098 0.000 0.791 172 Q N -1.233 118.645 119.800 0.131 0.000 2.124 172 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 172 Q C 2.000 178.053 176.000 0.087 0.000 0.977 172 Q CA 1.310 57.170 55.803 0.094 0.000 0.850 172 Q CB -1.170 27.609 28.738 0.069 0.000 0.901 172 Q HN 0.112 nan 8.270 nan 0.000 0.429 173 L N -0.067 121.224 121.223 0.113 0.000 2.044 173 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 173 L C 2.347 179.232 176.870 0.025 0.000 1.075 173 L CA 1.668 56.541 54.840 0.054 0.000 0.747 173 L CB -0.980 41.118 42.059 0.064 0.000 0.903 173 L HN 0.281 nan 8.230 nan 0.000 0.435 174 Y N 0.358 120.652 120.300 -0.010 0.000 2.097 174 Y HA -0.336 4.214 4.550 0.000 0.000 0.282 174 Y C 2.676 178.560 175.900 -0.026 0.000 1.152 174 Y CA 2.198 60.281 58.100 -0.030 0.000 1.136 174 Y CB -0.070 38.392 38.460 0.002 0.000 0.975 174 Y HN 0.277 nan 8.280 nan 0.000 0.498 175 E N 0.358 120.641 120.200 0.139 0.000 2.033 175 E HA -0.236 4.114 4.350 -0.000 0.000 0.199 175 E C 2.289 178.858 176.600 -0.052 0.000 1.011 175 E CA 1.839 58.279 56.400 0.066 0.000 0.815 175 E CB -0.829 28.924 29.700 0.088 0.000 0.755 175 E HN 0.493 nan 8.360 nan 0.000 0.451 176 A N 0.625 123.408 122.820 -0.061 0.000 1.877 176 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 176 A C 2.440 179.909 177.584 -0.191 0.000 1.186 176 A CA 2.467 54.437 52.037 -0.112 0.000 0.620 176 A CB -1.051 17.894 19.000 -0.092 0.000 0.822 176 A HN 0.377 nan 8.150 nan 0.000 0.443 177 A N 0.220 122.913 122.820 -0.212 0.000 1.930 177 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 177 A C 2.472 179.888 177.584 -0.281 0.000 1.175 177 A CA 2.161 54.044 52.037 -0.257 0.000 0.627 177 A CB -0.879 17.976 19.000 -0.242 0.000 0.815 177 A HN 0.910 nan 8.150 nan 0.000 0.443 178 S N -0.703 114.790 115.700 -0.344 0.000 2.383 178 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 178 S C 1.848 176.357 174.600 -0.151 0.000 1.026 178 S CA 1.765 59.790 58.200 -0.292 0.000 0.981 178 S CB -1.140 61.815 63.200 -0.408 0.000 0.818 178 S HN 0.481 nan 8.310 nan 0.000 0.472 179 T N 2.578 117.047 114.554 -0.142 0.000 2.674 179 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 179 T C 2.035 176.661 174.700 -0.123 0.000 1.039 179 T CA 2.034 64.081 62.100 -0.088 0.000 1.150 179 T CB -1.161 67.657 68.868 -0.083 0.000 0.864 179 T HN 0.562 nan 8.240 nan 0.000 0.427 180 T N 2.122 116.511 114.554 -0.275 0.000 2.665 180 T HA -0.058 4.292 4.350 -0.000 0.000 0.268 180 T C 1.996 176.571 174.700 -0.210 0.000 1.035 180 T CA 1.187 63.021 62.100 -0.442 0.000 1.151 180 T CB -0.512 68.017 68.868 -0.565 0.000 0.862 180 T HN 0.282 nan 8.240 nan 0.000 0.438 181 I N 0.623 121.099 120.570 -0.156 0.000 2.142 181 I HA -0.188 3.982 4.170 -0.000 0.000 0.240 181 I C 2.719 178.853 176.117 0.029 0.000 1.078 181 I CA 0.957 62.212 61.300 -0.075 0.000 1.343 181 I CB -0.420 37.528 38.000 -0.086 0.000 1.046 181 I HN 0.312 nan 8.210 nan 0.000 0.405 182 C N 0.620 119.969 119.300 0.082 0.000 2.411 182 C HA -0.170 4.290 4.460 -0.000 0.000 0.279 182 C C 2.741 177.869 174.990 0.229 0.000 1.288 182 C CA 0.936 60.119 59.018 0.274 0.000 1.764 182 C CB -1.048 26.871 27.740 0.299 0.000 1.974 182 C HN 0.417 nan 8.230 nan 0.000 0.498 183 K N 0.752 121.172 120.400 0.033 0.000 2.044 183 K HA -0.005 4.315 4.320 -0.000 0.000 0.204 183 K C 2.376 178.994 176.600 0.031 0.000 1.049 183 K CA 1.232 57.428 56.287 -0.152 0.000 0.945 183 K CB -0.371 32.024 32.500 -0.174 0.000 0.724 183 K HN 0.425 nan 8.250 nan 0.000 0.440 184 A N 1.839 124.713 122.820 0.091 0.000 1.927 184 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 184 A C 2.053 179.672 177.584 0.058 0.000 1.185 184 A CA 1.467 53.547 52.037 0.073 0.000 0.639 184 A CB -0.882 18.138 19.000 0.033 0.000 0.820 184 A HN 0.224 nan 8.150 nan 0.000 0.451 185 L N -0.354 120.923 121.223 0.090 0.000 2.551 185 L HA -0.172 4.168 4.340 -0.000 0.000 0.230 185 L C 2.124 179.057 176.870 0.105 0.000 1.163 185 L CA 0.529 55.415 54.840 0.076 0.000 0.826 185 L CB -0.412 41.694 42.059 0.079 0.000 0.943 185 L HN 0.453 nan 8.230 nan 0.000 0.452 186 I N -1.294 119.372 120.570 0.161 0.000 2.315 186 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 186 I C 1.064 177.197 176.117 0.026 0.000 1.117 186 I CA 0.455 61.842 61.300 0.144 0.000 1.404 186 I CB -0.058 38.023 38.000 0.135 0.000 1.071 186 I HN 0.237 nan 8.210 nan 0.000 0.419 187 Q N 1.619 121.419 119.800 0.000 0.000 2.314 187 Q HA 0.091 4.431 4.340 -0.000 0.000 0.258 187 Q C -1.404 174.540 176.000 -0.093 0.000 0.954 187 Q CA -1.960 53.816 55.803 -0.045 0.000 0.890 187 Q CB 0.374 29.093 28.738 -0.031 0.000 1.210 187 Q HN 0.000 nan 8.270 nan 0.000 0.410 188 P HA -0.218 nan 4.420 nan 0.000 0.215 188 P C 0.459 177.668 177.300 -0.152 0.000 1.157 188 P CA 1.481 64.474 63.100 -0.180 0.000 0.874 188 P CB 0.113 31.709 31.700 -0.173 0.000 0.790 189 N N -0.324 118.311 118.700 -0.109 0.000 2.609 189 N HA -0.087 4.653 4.740 -0.000 0.000 0.190 189 N C 1.228 176.683 175.510 -0.090 0.000 1.157 189 N CA 0.689 53.684 53.050 -0.091 0.000 0.918 189 N CB -0.707 37.738 38.487 -0.070 0.000 0.978 189 N HN 0.153 nan 8.380 nan 0.000 0.448 190 I N 0.522 121.035 120.570 -0.096 0.000 3.228 190 I HA 0.141 4.311 4.170 -0.000 0.000 0.279 190 I C 2.307 178.363 176.117 -0.102 0.000 1.221 190 I CA 0.066 61.313 61.300 -0.087 0.000 1.458 190 I CB -1.240 36.721 38.000 -0.065 0.000 1.105 190 I HN 0.123 nan 8.210 nan 0.000 0.445 191 A N 1.258 123.991 122.820 -0.144 0.000 1.972 191 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 191 A C 2.214 179.702 177.584 -0.160 0.000 1.169 191 A CA 1.250 53.167 52.037 -0.199 0.000 0.635 191 A CB -0.627 18.175 19.000 -0.329 0.000 0.810 191 A HN 0.429 nan 8.150 nan 0.000 0.446 192 L N -0.740 120.419 121.223 -0.107 0.000 2.418 192 L HA 0.148 4.488 4.340 -0.000 0.000 0.218 192 L C 0.267 177.144 176.870 0.012 0.000 1.125 192 L CA -0.226 54.609 54.840 -0.010 0.000 0.835 192 L CB -0.642 41.415 42.059 -0.004 0.000 0.953 192 L HN 0.247 nan 8.230 nan 0.000 0.454 193 L N 0.070 121.270 121.223 -0.040 0.000 2.436 193 L HA 0.166 4.506 4.340 -0.000 0.000 0.265 193 L C 0.961 177.804 176.870 -0.045 0.000 1.168 193 L CA -0.211 54.586 54.840 -0.072 0.000 0.815 193 L CB 0.831 42.818 42.059 -0.120 0.000 1.109 193 L HN 0.042 nan 8.230 nan 0.000 0.462 194 S N 1.345 117.002 115.700 -0.073 0.000 2.565 194 S HA 0.253 4.723 4.470 -0.000 0.000 0.276 194 S C -1.702 172.852 174.600 -0.076 0.000 1.326 194 S CA -1.126 57.063 58.200 -0.018 0.000 1.045 194 S CB 1.137 64.367 63.200 0.050 0.000 0.918 194 S HN 0.420 nan 8.310 nan 0.000 0.505 195 P HA -0.080 nan 4.420 nan 0.000 0.216 195 P C 1.668 178.809 177.300 -0.266 0.000 1.154 195 P CA 1.941 65.027 63.100 -0.023 0.000 0.865 195 P CB -0.529 31.273 31.700 0.169 0.000 0.789 196 G N -0.389 108.032 108.800 -0.633 0.000 2.422 196 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 196 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 196 G C 1.619 176.196 174.900 -0.539 0.000 1.146 196 G CA 0.484 44.837 45.100 -1.247 0.000 0.769 196 G HN 0.236 nan 8.290 nan 0.000 0.547 197 L N 0.019 121.037 121.223 -0.342 0.000 2.005 197 L HA 0.002 4.342 4.340 -0.000 0.000 0.207 197 L C 2.873 179.603 176.870 -0.233 0.000 1.072 197 L CA 0.712 55.374 54.840 -0.295 0.000 0.744 197 L CB -0.399 41.416 42.059 -0.406 0.000 0.895 197 L HN 0.190 nan 8.230 nan 0.000 0.433 198 I N -0.671 119.781 120.570 -0.198 0.000 2.113 198 I HA -0.470 3.700 4.170 -0.000 0.000 0.242 198 I C 2.903 178.932 176.117 -0.147 0.000 1.057 198 I CA 1.637 62.848 61.300 -0.147 0.000 1.314 198 I CB -0.609 37.329 38.000 -0.103 0.000 1.022 198 I HN 0.488 nan 8.210 nan 0.000 0.408 199 C N 0.895 120.102 119.300 -0.155 0.000 2.442 199 C HA -0.173 4.287 4.460 -0.000 0.000 0.279 199 C C 3.256 178.160 174.990 -0.144 0.000 1.237 199 C CA 1.083 60.025 59.018 -0.127 0.000 1.722 199 C CB -1.212 26.485 27.740 -0.072 0.000 2.056 199 C HN 0.602 nan 8.230 nan 0.000 0.469 200 A N 0.507 123.230 122.820 -0.162 0.000 1.909 200 A HA -0.137 4.183 4.320 -0.000 0.000 0.221 200 A C 2.467 179.963 177.584 -0.146 0.000 1.223 200 A CA 2.854 54.812 52.037 -0.132 0.000 0.658 200 A CB -1.693 17.237 19.000 -0.116 0.000 0.831 200 A HN 0.804 nan 8.150 nan 0.000 0.462 201 G N -1.204 107.496 108.800 -0.166 0.000 2.421 201 G HA2 0.037 3.997 3.960 -0.000 0.000 0.216 201 G HA3 0.037 3.997 3.960 -0.000 0.000 0.216 201 G C 1.601 176.377 174.900 -0.208 0.000 1.171 201 G CA 1.287 46.272 45.100 -0.191 0.000 0.775 201 G HN 0.893 nan 8.290 nan 0.000 0.543 202 G N 0.491 109.178 108.800 -0.187 0.000 2.475 202 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.220 202 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.220 202 G C 1.699 176.469 174.900 -0.216 0.000 1.125 202 G CA 1.106 46.082 45.100 -0.207 0.000 0.755 202 G HN 0.368 nan 8.290 nan 0.000 0.565 203 L N -0.047 121.061 121.223 -0.191 0.000 2.127 203 L HA 0.321 4.661 4.340 -0.000 0.000 0.203 203 L C 2.756 179.524 176.870 -0.171 0.000 1.080 203 L CA 0.933 55.666 54.840 -0.178 0.000 0.768 203 L CB -0.447 41.514 42.059 -0.164 0.000 0.924 203 L HN 0.183 nan 8.230 nan 0.000 0.444 204 L N -1.307 119.802 121.223 -0.189 0.000 2.017 204 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 204 L C 2.307 179.007 176.870 -0.283 0.000 1.073 204 L CA 1.741 56.448 54.840 -0.222 0.000 0.745 204 L CB -1.061 40.781 42.059 -0.362 0.000 0.894 204 L HN 0.245 nan 8.230 nan 0.000 0.432 205 T N -1.260 113.104 114.554 -0.317 0.000 2.635 205 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 205 T C 1.872 176.456 174.700 -0.193 0.000 1.040 205 T CA 2.051 63.980 62.100 -0.285 0.000 1.156 205 T CB -0.496 68.204 68.868 -0.279 0.000 0.863 205 T HN 0.343 nan 8.240 nan 0.000 0.430 206 T N 2.187 116.627 114.554 -0.191 0.000 2.622 206 T HA -0.020 4.330 4.350 -0.000 0.000 0.266 206 T C 2.021 176.682 174.700 -0.065 0.000 1.047 206 T CA 1.220 63.232 62.100 -0.146 0.000 1.159 206 T CB -0.590 68.181 68.868 -0.161 0.000 0.863 206 T HN 0.310 nan 8.240 nan 0.000 0.422 207 I N 0.866 121.411 120.570 -0.042 0.000 2.236 207 I HA -0.244 3.926 4.170 -0.000 0.000 0.249 207 I C 2.679 178.859 176.117 0.105 0.000 1.102 207 I CA 1.485 62.812 61.300 0.044 0.000 1.365 207 I CB -0.370 37.677 38.000 0.079 0.000 1.051 207 I HN 0.403 nan 8.210 nan 0.000 0.420 208 E N 0.740 121.001 120.200 0.102 0.000 1.998 208 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 208 E C 0.747 177.403 176.600 0.094 0.000 1.003 208 E CA 1.568 58.062 56.400 0.157 0.000 0.829 208 E CB -0.045 29.749 29.700 0.157 0.000 0.777 208 E HN 0.432 nan 8.360 nan 0.000 0.460 209 T N 0.221 114.801 114.554 0.042 0.000 2.750 209 T HA 0.327 4.677 4.350 -0.000 0.000 0.286 209 T C -0.054 174.662 174.700 0.027 0.000 0.911 209 T CA 0.606 62.728 62.100 0.036 0.000 1.130 209 T CB 0.069 68.951 68.868 0.022 0.000 0.873 209 T HN 0.480 nan 8.240 nan 0.000 0.536 210 D N 0.128 120.552 120.400 0.041 0.000 2.922 210 D HA -0.180 4.460 4.640 -0.000 0.000 0.252 210 D C 0.897 177.227 176.300 0.050 0.000 1.070 210 D CA 1.292 55.315 54.000 0.039 0.000 0.813 210 D CB -2.421 38.394 40.800 0.025 0.000 1.046 210 D HN 1.029 nan 8.370 nan 0.000 0.429 211 N N -0.568 118.173 118.700 0.068 0.000 2.021 211 N HA 0.410 5.150 4.740 -0.000 0.000 0.198 211 N C 2.582 178.138 175.510 0.076 0.000 1.041 211 N CA 3.515 56.617 53.050 0.087 0.000 0.862 211 N CB -1.294 37.248 38.487 0.092 0.000 1.048 211 N HN 2.672 nan 8.380 nan 0.000 0.427 212 T N -1.761 112.831 114.554 0.062 0.000 1.586 212 T HA 0.347 4.697 4.350 -0.000 0.000 0.639 212 T C 1.203 175.940 174.700 0.061 0.000 0.947 212 T CA 1.481 63.613 62.100 0.054 0.000 3.397 212 T CB -2.852 66.043 68.868 0.046 0.000 1.950 212 T HN 2.468 nan 8.240 nan 0.000 0.385 213 N N -0.852 117.882 118.700 0.056 0.000 2.700 213 N HA 0.123 4.863 4.740 -0.000 0.000 0.265 213 N C 1.033 176.591 175.510 0.080 0.000 0.975 213 N CA 1.637 54.722 53.050 0.058 0.000 0.800 213 N CB -1.612 36.903 38.487 0.048 0.000 0.908 213 N HN 2.489 nan 8.380 nan 0.000 0.551 214 C N -1.445 117.914 119.300 0.098 0.000 3.171 214 C HA 0.892 5.352 4.460 -0.000 0.000 0.336 214 C C 0.660 175.751 174.990 0.168 0.000 1.198 214 C CA 0.288 59.394 59.018 0.146 0.000 1.319 214 C CB 0.726 28.552 27.740 0.144 0.000 1.682 214 C HN 1.503 nan 8.230 nan 0.000 0.497 215 R N 3.215 123.854 120.500 0.231 0.000 2.784 215 R HA 0.615 4.955 4.340 -0.000 0.000 0.266 215 R C -2.714 173.689 176.300 0.171 0.000 1.044 215 R CA -0.364 55.816 56.100 0.134 0.000 1.151 215 R CB -1.133 29.147 30.300 -0.033 0.000 1.037 215 R HN 0.730 nan 8.270 nan 0.000 0.478 216 P HA 0.095 nan 4.420 nan 0.000 0.280 216 P C 0.323 177.706 177.300 0.138 0.000 1.244 216 P CA -0.749 62.403 63.100 0.087 0.000 0.784 216 P CB 0.642 32.334 31.700 -0.013 0.000 0.913 217 W N 4.703 126.073 121.300 0.116 0.000 2.262 217 W HA -0.341 4.319 4.660 -0.000 0.000 0.331 217 W C 1.285 177.860 176.519 0.094 0.000 1.315 217 W CA 2.933 60.368 57.345 0.150 0.000 1.302 217 W CB -2.483 27.030 29.460 0.088 0.000 1.128 217 W HN 0.323 nan 8.180 nan 0.000 0.482 218 T N 1.110 115.379 114.554 -0.476 0.000 2.572 218 T HA -0.432 3.918 4.350 -0.000 0.000 0.258 218 T C 1.695 176.304 174.700 -0.152 0.000 1.154 218 T CA 3.167 65.005 62.100 -0.435 0.000 1.157 218 T CB -1.359 67.273 68.868 -0.394 0.000 0.856 218 T HN 0.410 nan 8.240 nan 0.000 0.443 219 C N -0.123 119.060 119.300 -0.194 0.000 2.434 219 C HA -0.027 4.433 4.460 -0.000 0.000 0.298 219 C C 1.890 176.662 174.990 -0.363 0.000 1.495 219 C CA 0.146 58.983 59.018 -0.303 0.000 1.756 219 C CB -1.784 25.691 27.740 -0.441 0.000 1.647 219 C HN 0.594 nan 8.230 nan 0.000 0.579 220 Y N -1.415 118.947 120.300 0.103 0.000 2.444 220 Y HA 0.249 4.799 4.550 0.000 0.000 0.252 220 Y C 2.258 178.233 175.900 0.126 0.000 1.091 220 Y CA 0.550 58.719 58.100 0.115 0.000 1.276 220 Y CB -0.829 37.708 38.460 0.128 0.000 1.170 220 Y HN 0.179 nan 8.280 nan 0.000 0.517 221 L N -0.118 121.271 121.223 0.277 0.000 1.943 221 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 221 L C 2.347 179.304 176.870 0.144 0.000 1.074 221 L CA 2.701 57.677 54.840 0.226 0.000 0.759 221 L CB -1.299 40.901 42.059 0.234 0.000 0.888 221 L HN 0.146 nan 8.230 nan 0.000 0.433 222 E N -0.031 120.226 120.200 0.094 0.000 2.164 222 E HA -0.322 4.028 4.350 -0.000 0.000 0.206 222 E C 1.957 178.606 176.600 0.082 0.000 1.032 222 E CA 2.075 58.516 56.400 0.068 0.000 0.832 222 E CB -0.496 29.223 29.700 0.032 0.000 0.742 222 E HN 0.871 nan 8.360 nan 0.000 0.460 223 D N -0.076 120.387 120.400 0.104 0.000 2.091 223 D HA -0.051 4.589 4.640 -0.000 0.000 0.199 223 D C 2.190 178.560 176.300 0.117 0.000 0.980 223 D CA 0.512 54.580 54.000 0.114 0.000 0.831 223 D CB -0.318 40.575 40.800 0.154 0.000 0.987 223 D HN 0.093 nan 8.370 nan 0.000 0.460 224 L N 0.346 121.651 121.223 0.136 0.000 2.127 224 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 224 L C 2.426 179.361 176.870 0.109 0.000 1.089 224 L CA 0.897 55.804 54.840 0.112 0.000 0.757 224 L CB -0.434 41.686 42.059 0.103 0.000 0.899 224 L HN 0.047 nan 8.230 nan 0.000 0.434 225 S N -0.585 115.182 115.700 0.112 0.000 2.370 225 S HA -0.195 4.275 4.470 -0.000 0.000 0.226 225 S C 2.141 176.791 174.600 0.083 0.000 1.033 225 S CA 1.959 60.227 58.200 0.113 0.000 1.011 225 S CB -0.051 63.208 63.200 0.098 0.000 0.852 225 S HN 0.513 nan 8.310 nan 0.000 0.457 226 S N 1.492 117.233 115.700 0.069 0.000 2.377 226 S HA 0.076 4.546 4.470 -0.000 0.000 0.223 226 S C 1.821 176.447 174.600 0.043 0.000 1.030 226 S CA 0.796 59.024 58.200 0.047 0.000 0.970 226 S CB -0.345 62.882 63.200 0.046 0.000 0.830 226 S HN 0.411 nan 8.310 nan 0.000 0.473 227 I N 2.164 122.771 120.570 0.062 0.000 2.127 227 I HA -0.120 4.050 4.170 -0.000 0.000 0.241 227 I C 2.204 178.355 176.117 0.057 0.000 1.075 227 I CA 1.482 62.820 61.300 0.065 0.000 1.334 227 I CB -1.403 36.646 38.000 0.081 0.000 1.040 227 I HN 0.268 nan 8.210 nan 0.000 0.405 228 L N -0.207 121.057 121.223 0.069 0.000 2.179 228 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 228 L C 0.790 177.616 176.870 -0.073 0.000 1.096 228 L CA 0.604 55.486 54.840 0.070 0.000 0.779 228 L CB -0.349 41.826 42.059 0.194 0.000 0.922 228 L HN 0.377 nan 8.230 nan 0.000 0.443 229 N N -1.096 117.561 118.700 -0.072 0.000 2.862 229 N HA -0.191 4.549 4.740 -0.000 0.000 0.246 229 N C -0.702 174.588 175.510 -0.366 0.000 1.111 229 N CA 0.352 53.291 53.050 -0.185 0.000 0.688 229 N CB -1.348 37.008 38.487 -0.218 0.000 1.018 229 N HN 0.093 nan 8.380 nan 0.000 0.556 230 F N 0.062 120.013 119.950 0.001 0.000 2.572 230 F HA 0.558 5.085 4.527 -0.000 0.000 0.342 230 F C 1.336 177.141 175.800 0.008 0.000 1.064 230 F CA -0.175 57.825 58.000 -0.000 0.000 1.008 230 F CB 0.995 39.987 39.000 -0.013 0.000 1.303 230 F HN 0.078 nan 8.300 nan 0.000 0.492 231 S N -0.864 114.986 115.700 0.250 0.000 2.580 231 S HA 0.151 4.621 4.470 -0.000 0.000 0.274 231 S C 1.128 175.801 174.600 0.121 0.000 1.329 231 S CA 0.027 58.309 58.200 0.138 0.000 1.036 231 S CB 1.046 64.308 63.200 0.104 0.000 0.919 231 S HN 0.812 nan 8.310 nan 0.000 0.515 232 T N 1.727 116.337 114.554 0.093 0.000 2.714 232 T HA -0.267 4.083 4.350 -0.000 0.000 0.268 232 T C 1.515 176.263 174.700 0.080 0.000 1.036 232 T CA 2.000 64.152 62.100 0.087 0.000 1.148 232 T CB -1.009 67.902 68.868 0.071 0.000 0.856 232 T HN 0.749 nan 8.240 nan 0.000 0.462 233 N N 0.925 119.665 118.700 0.066 0.000 2.106 233 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 233 N C 2.277 177.808 175.510 0.035 0.000 1.029 233 N CA 1.899 54.981 53.050 0.053 0.000 0.848 233 N CB -0.548 37.965 38.487 0.043 0.000 1.007 233 N HN 0.613 nan 8.380 nan 0.000 0.423 234 T N 0.502 115.073 114.554 0.029 0.000 3.007 234 T HA -0.010 4.340 4.350 -0.000 0.000 0.270 234 T C 1.932 176.588 174.700 -0.072 0.000 1.107 234 T CA 0.542 62.623 62.100 -0.032 0.000 1.118 234 T CB -0.081 68.758 68.868 -0.048 0.000 0.889 234 T HN -0.100 nan 8.240 nan 0.000 0.506 235 V N 0.859 120.769 119.914 -0.007 0.000 2.302 235 V HA 0.077 4.197 4.120 -0.000 0.000 0.243 235 V C 2.807 178.902 176.094 0.001 0.000 1.036 235 V CA 1.846 64.140 62.300 -0.011 0.000 1.020 235 V CB -0.644 31.213 31.823 0.056 0.000 0.657 235 V HN 0.406 nan 8.190 nan 0.000 0.453 236 R N -0.007 120.533 120.500 0.066 0.000 2.103 236 R HA -0.193 4.147 4.340 -0.000 0.000 0.242 236 R C 2.325 178.641 176.300 0.026 0.000 1.142 236 R CA 2.311 58.475 56.100 0.107 0.000 0.960 236 R CB -0.586 29.814 30.300 0.166 0.000 0.858 236 R HN 0.506 nan 8.270 nan 0.000 0.439 237 T N -0.295 114.259 114.554 -0.001 0.000 2.788 237 T HA -0.088 4.262 4.350 -0.000 0.000 0.268 237 T C 1.682 176.339 174.700 -0.073 0.000 1.044 237 T CA 1.407 63.489 62.100 -0.031 0.000 1.139 237 T CB -0.041 68.808 68.868 -0.033 0.000 0.867 237 T HN 0.043 nan 8.240 nan 0.000 0.454 238 V N 1.698 121.550 119.914 -0.102 0.000 2.453 238 V HA -0.084 4.036 4.120 -0.000 0.000 0.247 238 V C 2.597 178.603 176.094 -0.147 0.000 1.048 238 V CA 1.149 63.369 62.300 -0.133 0.000 1.049 238 V CB -0.474 31.244 31.823 -0.175 0.000 0.672 238 V HN 0.369 nan 8.190 nan 0.000 0.457 239 K N 0.827 121.125 120.400 -0.170 0.000 2.015 239 K HA -0.288 4.032 4.320 -0.000 0.000 0.216 239 K C 1.740 178.202 176.600 -0.231 0.000 1.052 239 K CA 2.599 58.730 56.287 -0.262 0.000 0.937 239 K CB -0.597 31.660 32.500 -0.406 0.000 0.719 239 K HN 0.444 nan 8.250 nan 0.000 0.446 240 D N 0.526 120.824 120.400 -0.169 0.000 2.218 240 D HA -0.116 4.524 4.640 -0.000 0.000 0.204 240 D C 2.141 178.393 176.300 -0.080 0.000 0.976 240 D CA 0.921 54.854 54.000 -0.113 0.000 0.853 240 D CB -0.054 40.715 40.800 -0.052 0.000 0.939 240 D HN 0.403 nan 8.370 nan 0.000 0.481 241 Q N -0.116 119.635 119.800 -0.083 0.000 2.083 241 Q HA -0.053 4.287 4.340 -0.000 0.000 0.198 241 Q C 2.256 178.221 176.000 -0.059 0.000 0.969 241 Q CA 0.630 56.394 55.803 -0.066 0.000 0.838 241 Q CB 0.173 28.866 28.738 -0.074 0.000 0.900 241 Q HN 0.129 nan 8.270 nan 0.000 0.436 242 V N 0.160 120.025 119.914 -0.081 0.000 2.261 242 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 242 V C 2.309 178.391 176.094 -0.020 0.000 1.047 242 V CA 1.967 64.226 62.300 -0.067 0.000 1.015 242 V CB -0.759 30.994 31.823 -0.117 0.000 0.642 242 V HN 0.381 nan 8.190 nan 0.000 0.446 243 S N -0.526 115.142 115.700 -0.054 0.000 2.372 243 S HA -0.278 4.192 4.470 -0.000 0.000 0.227 243 S C 1.978 176.627 174.600 0.082 0.000 1.044 243 S CA 2.111 60.317 58.200 0.011 0.000 1.050 243 S CB -0.313 62.847 63.200 -0.066 0.000 0.901 243 S HN 0.700 nan 8.310 nan 0.000 0.447 244 E N 1.110 121.323 120.200 0.022 0.000 2.046 244 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 244 E C 2.524 179.136 176.600 0.020 0.000 0.982 244 E CA 1.046 57.455 56.400 0.014 0.000 0.800 244 E CB -0.771 28.923 29.700 -0.010 0.000 0.756 244 E HN 0.626 nan 8.360 nan 0.000 0.449 245 A N 1.598 124.433 122.820 0.024 0.000 1.917 245 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 245 A C 2.075 179.702 177.584 0.072 0.000 1.182 245 A CA 1.603 53.657 52.037 0.028 0.000 0.633 245 A CB -0.929 18.081 19.000 0.017 0.000 0.819 245 A HN 0.297 nan 8.150 nan 0.000 0.448 246 F N 1.609 121.529 119.950 -0.049 0.000 2.126 246 F HA -0.166 4.360 4.527 -0.000 0.000 0.299 246 F C 2.473 178.264 175.800 -0.014 0.000 1.096 246 F CA 1.807 59.775 58.000 -0.053 0.000 1.255 246 F CB -0.601 38.351 39.000 -0.081 0.000 0.997 246 F HN 0.198 nan 8.300 nan 0.000 0.479 247 S N 0.720 116.305 115.700 -0.191 0.000 2.387 247 S HA -0.195 4.275 4.470 -0.000 0.000 0.230 247 S C 1.782 176.280 174.600 -0.171 0.000 1.035 247 S CA 1.394 59.451 58.200 -0.238 0.000 1.014 247 S CB -0.622 62.526 63.200 -0.087 0.000 0.836 247 S HN 0.268 nan 8.310 nan 0.000 0.466 248 L N 0.476 121.644 121.223 -0.092 0.000 2.551 248 L HA 0.163 4.503 4.340 -0.000 0.000 0.228 248 L C 0.576 177.409 176.870 -0.062 0.000 1.153 248 L CA 0.430 55.231 54.840 -0.066 0.000 0.851 248 L CB -1.329 40.704 42.059 -0.044 0.000 0.959 248 L HN 0.352 nan 8.230 nan 0.000 0.451 249 Y N 0.888 121.067 120.300 -0.203 0.000 2.610 249 Y HA 0.209 4.759 4.550 -0.000 0.000 0.332 249 Y C -0.037 175.766 175.900 -0.161 0.000 1.201 249 Y CA 0.161 58.144 58.100 -0.195 0.000 1.465 249 Y CB 0.233 38.534 38.460 -0.266 0.000 1.283 249 Y HN 0.087 nan 8.280 nan 0.000 0.563 250 D N 5.825 125.727 120.400 -0.830 0.000 2.369 250 D HA 0.098 4.738 4.640 -0.000 0.000 0.212 250 D C -0.154 175.835 176.300 -0.518 0.000 1.326 250 D CA -0.354 53.327 54.000 -0.532 0.000 0.933 250 D CB 0.604 41.246 40.800 -0.263 0.000 1.516 250 D HN 0.712 nan 8.370 nan 0.000 0.557 251 L N 2.256 123.197 121.223 -0.470 0.000 2.201 251 L HA -0.036 4.304 4.340 -0.000 0.000 0.212 251 L C 1.997 178.779 176.870 -0.146 0.000 1.105 251 L CA 0.841 55.523 54.840 -0.262 0.000 0.775 251 L CB -0.027 41.944 42.059 -0.148 0.000 0.913 251 L HN 0.459 nan 8.230 nan 0.000 0.440 252 E N 0.572 120.689 120.200 -0.138 0.000 2.233 252 E HA -0.275 4.075 4.350 -0.000 0.000 0.199 252 E C 2.081 178.633 176.600 -0.080 0.000 1.004 252 E CA 1.693 58.038 56.400 -0.092 0.000 0.819 252 E CB -0.307 29.341 29.700 -0.086 0.000 0.738 252 E HN 0.716 nan 8.360 nan 0.000 0.478 253 I N -1.395 119.115 120.570 -0.100 0.000 2.928 253 I HA -0.041 4.129 4.170 -0.000 0.000 0.266 253 I C 0.886 176.975 176.117 -0.047 0.000 1.234 253 I CA 0.209 61.464 61.300 -0.075 0.000 1.483 253 I CB -0.071 37.876 38.000 -0.088 0.000 1.097 253 I HN -0.113 nan 8.210 nan 0.000 0.455 254 L N 0.000 121.202 121.223 -0.036 0.000 2.949 254 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 254 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 254 L CB 0.000 42.078 42.059 0.031 0.000 0.961 254 L HN 0.000 nan 8.230 nan 0.000 0.502