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 1ckn_1_B DATA FIRST_RESID 11 DATA SEQUENCE NITTERAVLT LNGLQIKLHK VVGESRDDIV AKMKDLAMDD HKFPRLPGPN DATA SEQUENCE PVSIERKDFE KLKQNKYVVS EXTDGIRFMM FFTRVFGFKV CTIIDRAMTV DATA SEQUENCE YLLPFKNIPR VLFQGSIFDG ELCVDIVEKK FAFVLFDAVV VSGVTVSQMD DATA SEQUENCE LASRFFAMKR SLKEFKNVPE DPAILRYKEW IPLEHPTIIK DHLKKANAIY DATA SEQUENCE HTDGLIIMSV DEPVIYGRNF NLFKLKPGTH HTIDFIIMSE DGTIGIFDPN DATA SEQUENCE LRKNVPVGKL DGYYNKGSIV ECGFADGTWK YIQGRSDKNQ ANDRLTYEKT DATA SEQUENCE LLNIEENITI DELLDLF 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.512 175.510 0.004 0.000 1.280 11 N CA 0.000 52.926 53.050 -0.207 0.000 0.885 11 N CB 0.000 38.332 38.487 -0.258 0.000 1.341 12 I N 2.185 122.748 120.570 -0.013 0.000 2.330 12 I HA 0.297 4.465 4.170 -0.003 0.000 0.289 12 I C 0.216 176.328 176.117 -0.009 0.000 1.001 12 I CA -0.417 60.901 61.300 0.030 0.000 1.193 12 I CB 0.541 38.541 38.000 -0.001 0.000 1.345 12 I HN 0.511 nan 8.210 nan 0.000 0.461 13 T N 5.442 120.005 114.554 0.015 0.000 2.738 13 T HA 0.376 4.724 4.350 -0.003 0.000 0.293 13 T C 0.744 175.452 174.700 0.012 0.000 0.913 13 T CA -0.345 61.758 62.100 0.005 0.000 1.103 13 T CB 0.024 68.900 68.868 0.014 0.000 0.880 13 T HN 0.786 nan 8.240 nan 0.000 0.526 14 T N 0.620 115.187 114.554 0.022 0.000 2.888 14 T HA 0.754 5.102 4.350 -0.003 0.000 0.288 14 T C -1.059 173.681 174.700 0.068 0.000 1.063 14 T CA -1.037 61.097 62.100 0.056 0.000 1.010 14 T CB 2.653 71.591 68.868 0.116 0.000 1.214 14 T HN 0.575 nan 8.240 nan 0.000 0.533 15 E N 0.216 120.455 120.200 0.066 0.000 2.366 15 E HA 0.386 4.735 4.350 -0.003 0.000 0.278 15 E C -0.687 175.910 176.600 -0.004 0.000 0.923 15 E CA -1.081 55.337 56.400 0.031 0.000 0.761 15 E CB 1.525 31.232 29.700 0.011 0.000 1.231 15 E HN 0.770 nan 8.360 nan 0.000 0.443 16 R N 1.522 121.994 120.500 -0.047 0.000 2.490 16 R HA 0.710 5.048 4.340 -0.003 0.000 0.280 16 R C -0.886 175.381 176.300 -0.055 0.000 1.077 16 R CA -0.363 55.659 56.100 -0.130 0.000 1.065 16 R CB 0.836 31.059 30.300 -0.129 0.000 1.003 16 R HN 0.378 nan 8.270 nan 0.000 0.470 17 A N 1.662 124.445 122.820 -0.061 0.000 2.572 17 A HA 0.644 4.962 4.320 -0.003 0.000 0.295 17 A C -1.303 176.259 177.584 -0.037 0.000 1.072 17 A CA -0.792 51.261 52.037 0.027 0.000 0.691 17 A CB 2.211 21.332 19.000 0.201 0.000 1.291 17 A HN 0.456 nan 8.150 nan 0.000 0.404 18 V N 1.270 121.172 119.914 -0.020 0.000 2.760 18 V HA 0.631 4.750 4.120 -0.003 0.000 0.309 18 V C -1.242 174.827 176.094 -0.043 0.000 1.077 18 V CA -0.457 61.807 62.300 -0.059 0.000 0.910 18 V CB 1.630 33.430 31.823 -0.038 0.000 1.008 18 V HN 0.782 nan 8.190 nan 0.000 0.424 19 L N 2.823 123.996 121.223 -0.085 0.000 2.381 19 L HA 0.787 5.125 4.340 -0.003 0.000 0.268 19 L C 0.055 176.947 176.870 0.037 0.000 0.997 19 L CA 0.168 54.988 54.840 -0.033 0.000 0.818 19 L CB 2.598 44.601 42.059 -0.092 0.000 1.310 19 L HN 0.748 nan 8.230 nan 0.000 0.416 20 T N 4.266 118.880 114.554 0.101 0.000 2.807 20 T HA 0.731 5.079 4.350 -0.003 0.000 0.279 20 T C -0.660 174.153 174.700 0.188 0.000 0.993 20 T CA -0.383 61.809 62.100 0.153 0.000 0.970 20 T CB 0.855 69.781 68.868 0.096 0.000 0.950 20 T HN 0.272 nan 8.240 nan 0.000 0.441 21 L N 3.381 124.761 121.223 0.262 0.000 2.409 21 L HA 0.440 4.778 4.340 -0.003 0.000 0.272 21 L C 0.191 177.078 176.870 0.029 0.000 0.980 21 L CA -1.024 53.890 54.840 0.123 0.000 0.826 21 L CB 1.503 43.613 42.059 0.084 0.000 1.268 21 L HN 0.756 nan 8.230 nan 0.000 0.407 22 N N 2.150 120.829 118.700 -0.034 0.000 2.693 22 N HA -0.234 4.504 4.740 -0.003 0.000 0.249 22 N C 0.834 176.332 175.510 -0.021 0.000 1.119 22 N CA 0.913 53.903 53.050 -0.100 0.000 0.717 22 N CB -0.714 37.655 38.487 -0.196 0.000 1.071 22 N HN 1.144 nan 8.380 nan 0.000 0.555 23 G N -2.718 106.096 108.800 0.023 0.000 2.176 23 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.232 23 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.232 23 G C -0.328 174.625 174.900 0.088 0.000 0.986 23 G CA 0.146 45.274 45.100 0.046 0.000 0.643 23 G HN 0.255 nan 8.290 nan 0.000 0.522 24 L N 0.517 121.825 121.223 0.141 0.000 2.329 24 L HA 0.779 5.117 4.340 -0.003 0.000 0.279 24 L C 0.192 177.270 176.870 0.347 0.000 1.014 24 L CA -0.990 53.993 54.840 0.238 0.000 0.814 24 L CB 1.850 44.064 42.059 0.258 0.000 1.257 24 L HN 0.196 nan 8.230 nan 0.000 0.424 25 Q N 2.303 122.233 119.800 0.217 0.000 2.214 25 Q HA 0.702 5.040 4.340 -0.003 0.000 0.251 25 Q C -0.962 174.940 176.000 -0.163 0.000 0.936 25 Q CA -0.045 55.798 55.803 0.067 0.000 0.894 25 Q CB 2.340 31.084 28.738 0.010 0.000 1.252 25 Q HN 0.558 nan 8.270 nan 0.000 0.448 26 I N 0.647 120.974 120.570 -0.405 0.000 2.607 26 I HA 0.397 4.565 4.170 -0.003 0.000 0.290 26 I C -1.428 174.482 176.117 -0.345 0.000 1.129 26 I CA -0.818 60.130 61.300 -0.587 0.000 1.042 26 I CB 1.310 38.588 38.000 -1.202 0.000 1.242 26 I HN 0.526 nan 8.210 nan 0.000 0.421 27 K N 7.853 128.100 120.400 -0.254 0.000 2.130 27 K HA 0.770 5.088 4.320 -0.003 0.000 0.268 27 K C -1.320 175.157 176.600 -0.204 0.000 0.983 27 K CA -0.749 55.423 56.287 -0.192 0.000 0.893 27 K CB 2.143 34.555 32.500 -0.146 0.000 1.066 27 K HN 0.499 nan 8.250 nan 0.000 0.450 28 L N 1.287 122.397 121.223 -0.188 0.000 2.491 28 L HA 0.342 4.680 4.340 -0.003 0.000 0.254 28 L C -1.101 175.664 176.870 -0.174 0.000 1.048 28 L CA -1.197 53.568 54.840 -0.124 0.000 0.855 28 L CB 2.239 44.252 42.059 -0.077 0.000 1.466 28 L HN 0.642 nan 8.230 nan 0.000 0.409 29 H N 0.744 119.844 119.070 0.050 0.000 2.597 29 H HA 0.260 4.814 4.556 -0.003 0.000 0.303 29 H C -0.472 174.893 175.328 0.061 0.000 1.057 29 H CA -0.406 55.665 56.048 0.039 0.000 1.261 29 H CB 1.183 30.942 29.762 -0.004 0.000 1.397 29 H HN 0.217 nan 8.280 nan 0.000 0.461 30 K N 2.844 123.291 120.400 0.079 0.000 2.326 30 K HA 0.200 4.518 4.320 -0.003 0.000 0.275 30 K C -0.566 175.996 176.600 -0.063 0.000 1.018 30 K CA -0.412 55.813 56.287 -0.105 0.000 0.962 30 K CB 0.638 33.055 32.500 -0.139 0.000 0.953 30 K HN 0.319 nan 8.250 nan 0.000 0.475 31 V N 5.510 125.355 119.914 -0.115 0.000 2.461 31 V HA 0.202 4.320 4.120 -0.003 0.000 0.275 31 V C -0.032 176.031 176.094 -0.052 0.000 1.047 31 V CA -0.468 61.804 62.300 -0.046 0.000 0.955 31 V CB 1.017 32.821 31.823 -0.032 0.000 0.988 31 V HN 0.620 nan 8.190 nan 0.000 0.471 32 V N 2.650 122.553 119.914 -0.019 0.000 3.001 32 V HA 1.106 5.225 4.120 -0.003 0.000 0.314 32 V C 0.360 176.456 176.094 0.002 0.000 1.099 32 V CA 0.173 62.462 62.300 -0.017 0.000 0.989 32 V CB 1.110 32.925 31.823 -0.013 0.000 1.040 32 V HN 1.565 nan 8.190 nan 0.000 0.434 33 G N 1.501 110.303 108.800 0.003 0.000 2.562 33 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.250 33 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.250 33 G C 0.551 175.465 174.900 0.024 0.000 1.269 33 G CA 0.864 45.973 45.100 0.014 0.000 0.919 33 G HN 1.226 nan 8.290 nan 0.000 0.574 34 E N -0.343 119.879 120.200 0.037 0.000 2.136 34 E HA -0.203 4.145 4.350 -0.003 0.000 0.202 34 E C 2.838 179.476 176.600 0.064 0.000 1.019 34 E CA 1.908 58.339 56.400 0.052 0.000 0.819 34 E CB -0.288 29.454 29.700 0.070 0.000 0.739 34 E HN 0.428 nan 8.360 nan 0.000 0.458 35 S N -0.113 115.634 115.700 0.079 0.000 2.419 35 S HA -0.172 4.296 4.470 -0.003 0.000 0.233 35 S C 1.738 176.364 174.600 0.043 0.000 1.016 35 S CA 0.826 59.078 58.200 0.086 0.000 0.974 35 S CB -0.140 63.120 63.200 0.100 0.000 0.786 35 S HN 0.249 nan 8.310 nan 0.000 0.492 36 R N 1.151 121.665 120.500 0.024 0.000 2.062 36 R HA -0.083 4.256 4.340 -0.003 0.000 0.226 36 R C 1.369 177.677 176.300 0.013 0.000 1.125 36 R CA 1.473 57.578 56.100 0.008 0.000 0.966 36 R CB -0.353 29.939 30.300 -0.012 0.000 0.861 36 R HN 0.218 nan 8.270 nan 0.000 0.433 37 D N 0.849 121.258 120.400 0.014 0.000 2.133 37 D HA -0.216 4.422 4.640 -0.003 0.000 0.192 37 D C 1.479 177.785 176.300 0.010 0.000 1.001 37 D CA 1.805 55.813 54.000 0.012 0.000 0.844 37 D CB -0.526 40.284 40.800 0.017 0.000 0.944 37 D HN 0.342 nan 8.370 nan 0.000 0.447 38 D N -0.037 120.370 120.400 0.012 0.000 2.092 38 D HA -0.121 4.518 4.640 -0.003 0.000 0.193 38 D C 2.120 178.432 176.300 0.019 0.000 0.994 38 D CA 0.905 54.901 54.000 -0.007 0.000 0.828 38 D CB -0.263 40.515 40.800 -0.037 0.000 0.963 38 D HN 0.189 nan 8.370 nan 0.000 0.450 39 I N -0.278 120.322 120.570 0.050 0.000 2.179 39 I HA -0.225 3.943 4.170 -0.003 0.000 0.242 39 I C 2.450 178.635 176.117 0.113 0.000 1.088 39 I CA 0.569 61.960 61.300 0.151 0.000 1.357 39 I CB -0.162 37.924 38.000 0.143 0.000 1.051 39 I HN 0.007 nan 8.210 nan 0.000 0.409 40 V N 0.959 120.888 119.914 0.024 0.000 2.490 40 V HA -0.288 3.831 4.120 -0.003 0.000 0.250 40 V C 2.636 178.690 176.094 -0.067 0.000 1.061 40 V CA 1.906 64.179 62.300 -0.045 0.000 1.064 40 V CB -0.911 30.895 31.823 -0.027 0.000 0.670 40 V HN 0.494 nan 8.190 nan 0.000 0.461 41 A N -0.229 122.576 122.820 -0.025 0.000 1.873 41 A HA -0.203 4.115 4.320 -0.003 0.000 0.215 41 A C 2.282 179.849 177.584 -0.028 0.000 1.186 41 A CA 1.773 53.795 52.037 -0.025 0.000 0.616 41 A CB -0.409 18.586 19.000 -0.009 0.000 0.823 41 A HN 0.513 nan 8.150 nan 0.000 0.442 42 K N -1.052 119.362 120.400 0.023 0.000 2.020 42 K HA -0.199 4.119 4.320 -0.003 0.000 0.212 42 K C 2.148 178.720 176.600 -0.048 0.000 1.050 42 K CA 1.911 58.257 56.287 0.098 0.000 0.929 42 K CB -0.321 32.377 32.500 0.330 0.000 0.714 42 K HN 0.562 nan 8.250 nan 0.000 0.443 43 M N 1.191 120.525 119.600 -0.442 0.000 2.279 43 M HA -0.202 4.276 4.480 -0.003 0.000 0.264 43 M C 2.190 178.249 176.300 -0.403 0.000 1.062 43 M CA 1.503 56.269 55.300 -0.889 0.000 1.099 43 M CB 0.071 31.909 32.600 -1.270 0.000 1.394 43 M HN 0.025 nan 8.290 nan 0.000 0.426 44 K N -0.081 120.178 120.400 -0.235 0.000 2.031 44 K HA -0.194 4.125 4.320 -0.003 0.000 0.205 44 K C 1.398 177.953 176.600 -0.075 0.000 1.049 44 K CA 2.075 58.278 56.287 -0.140 0.000 0.939 44 K CB -0.142 32.309 32.500 -0.082 0.000 0.717 44 K HN 0.272 nan 8.250 nan 0.000 0.438 45 D N 0.510 120.879 120.400 -0.052 0.000 2.087 45 D HA -0.195 4.443 4.640 -0.003 0.000 0.192 45 D C 1.898 178.200 176.300 0.004 0.000 0.993 45 D CA 1.141 55.136 54.000 -0.009 0.000 0.828 45 D CB -0.011 40.792 40.800 0.004 0.000 0.968 45 D HN 0.096 nan 8.370 nan 0.000 0.448 46 L N 0.209 121.430 121.223 -0.004 0.000 2.083 46 L HA -0.039 4.299 4.340 -0.003 0.000 0.209 46 L C 1.939 178.824 176.870 0.025 0.000 1.083 46 L CA 1.806 56.665 54.840 0.032 0.000 0.752 46 L CB -0.537 41.574 42.059 0.086 0.000 0.899 46 L HN 0.061 nan 8.230 nan 0.000 0.433 47 A N -1.468 121.332 122.820 -0.033 0.000 2.209 47 A HA -0.015 4.303 4.320 -0.003 0.000 0.212 47 A C 1.449 179.135 177.584 0.171 0.000 1.158 47 A CA 0.806 52.863 52.037 0.033 0.000 0.742 47 A CB -0.628 18.264 19.000 -0.180 0.000 0.790 47 A HN 0.553 nan 8.150 nan 0.000 0.472 48 M N -0.502 119.160 119.600 0.104 0.000 2.653 48 M HA -0.165 4.313 4.480 -0.003 0.000 0.203 48 M C -0.698 175.703 176.300 0.169 0.000 0.502 48 M CA 0.581 55.949 55.300 0.114 0.000 0.601 48 M CB -1.676 30.981 32.600 0.095 0.000 2.228 48 M HN 0.408 nan 8.290 nan 0.000 0.711 49 D N 1.732 122.232 120.400 0.167 0.000 2.317 49 D HA 0.092 4.730 4.640 -0.003 0.000 0.252 49 D C 1.017 177.392 176.300 0.125 0.000 1.174 49 D CA 0.124 54.253 54.000 0.214 0.000 0.866 49 D CB 0.665 41.538 40.800 0.122 0.000 1.127 49 D HN 0.471 nan 8.370 nan 0.000 0.467 50 D N 2.614 123.091 120.400 0.128 0.000 2.347 50 D HA -0.164 4.474 4.640 -0.003 0.000 0.213 50 D C 0.410 176.745 176.300 0.059 0.000 0.985 50 D CA -0.078 53.964 54.000 0.069 0.000 0.879 50 D CB -0.117 40.715 40.800 0.054 0.000 0.919 50 D HN 0.393 nan 8.370 nan 0.000 0.526 51 H N 1.196 120.260 119.070 -0.010 0.000 2.972 51 H HA 0.073 4.627 4.556 -0.003 0.000 0.343 51 H C 0.957 176.176 175.328 -0.181 0.000 1.054 51 H CA 0.357 56.369 56.048 -0.059 0.000 1.412 51 H CB 1.290 31.057 29.762 0.009 0.000 1.385 51 H HN -0.282 nan 8.280 nan 0.000 0.600 52 K N 2.723 122.638 120.400 -0.808 0.000 2.209 52 K HA 0.013 4.332 4.320 -0.003 0.000 0.204 52 K C -0.373 175.688 176.600 -0.899 0.000 1.048 52 K CA 0.886 56.598 56.287 -0.958 0.000 0.940 52 K CB 0.137 31.811 32.500 -1.377 0.000 0.729 52 K HN 0.317 nan 8.250 nan 0.000 0.451 53 F N -0.032 119.781 119.950 -0.228 0.000 2.492 53 F HA 0.370 4.895 4.527 -0.003 0.000 0.327 53 F C -2.058 173.827 175.800 0.142 0.000 1.079 53 F CA -3.690 54.309 58.000 -0.001 0.000 0.967 53 F CB 0.617 39.628 39.000 0.018 0.000 1.169 53 F HN -0.288 nan 8.300 nan 0.000 0.472 54 P HA 0.201 nan 4.420 nan 0.000 0.264 54 P C -0.984 176.385 177.300 0.116 0.000 1.183 54 P CA 0.219 63.395 63.100 0.127 0.000 0.763 54 P CB 0.442 32.190 31.700 0.081 0.000 0.807 55 R N 1.656 122.175 120.500 0.032 0.000 2.716 55 R HA 0.480 4.818 4.340 -0.003 0.000 0.271 55 R C -0.952 175.289 176.300 -0.099 0.000 1.028 55 R CA -1.086 54.997 56.100 -0.028 0.000 0.883 55 R CB 1.046 31.305 30.300 -0.068 0.000 1.250 55 R HN 0.250 nan 8.270 nan 0.000 0.465 56 L N 3.026 124.187 121.223 -0.102 0.000 2.380 56 L HA 0.267 4.605 4.340 -0.003 0.000 0.273 56 L C -1.595 175.128 176.870 -0.245 0.000 1.138 56 L CA -1.687 53.074 54.840 -0.132 0.000 0.832 56 L CB 0.837 42.862 42.059 -0.057 0.000 1.124 56 L HN 0.380 nan 8.230 nan 0.000 0.454 57 P HA 0.115 nan 4.420 nan 0.000 0.231 57 P C -0.199 176.934 177.300 -0.278 0.000 1.756 57 P CA 0.156 62.764 63.100 -0.820 0.000 0.990 57 P CB 0.049 31.230 31.700 -0.864 0.000 1.973 58 G N 1.790 110.564 108.800 -0.043 0.000 2.677 58 G HA2 0.569 4.528 3.960 -0.003 0.000 0.291 58 G HA3 0.569 4.528 3.960 -0.003 0.000 0.291 58 G C -3.501 171.468 174.900 0.115 0.000 1.435 58 G CA -1.319 43.853 45.100 0.120 0.000 0.826 58 G HN -0.095 nan 8.290 nan 0.000 0.491 59 P HA 0.365 nan 4.420 nan 0.000 0.290 59 P C -1.174 176.117 177.300 -0.014 0.000 1.275 59 P CA -0.863 62.255 63.100 0.032 0.000 0.841 59 P CB 1.873 33.578 31.700 0.009 0.000 1.042 60 N N 2.595 121.254 118.700 -0.068 0.000 2.444 60 N HA 0.353 5.091 4.740 -0.003 0.000 0.262 60 N C -2.470 172.946 175.510 -0.156 0.000 0.974 60 N CA -1.684 51.307 53.050 -0.098 0.000 0.933 60 N CB 0.632 39.054 38.487 -0.108 0.000 1.137 60 N HN 0.232 nan 8.380 nan 0.000 0.498 61 P HA 0.021 nan 4.420 nan 0.000 0.269 61 P C -0.286 176.907 177.300 -0.178 0.000 1.217 61 P CA -0.050 62.952 63.100 -0.163 0.000 0.783 61 P CB 0.823 32.460 31.700 -0.105 0.000 0.898 62 V N 1.553 121.361 119.914 -0.177 0.000 2.715 62 V HA 0.270 4.388 4.120 -0.003 0.000 0.310 62 V C 0.168 176.299 176.094 0.062 0.000 1.054 62 V CA -0.506 61.727 62.300 -0.112 0.000 0.928 62 V CB 1.960 33.662 31.823 -0.202 0.000 1.007 62 V HN 0.450 nan 8.190 nan 0.000 0.437 63 S N 3.263 119.013 115.700 0.083 0.000 2.549 63 S HA 0.345 4.813 4.470 -0.003 0.000 0.279 63 S C -0.037 174.677 174.600 0.191 0.000 1.321 63 S CA -0.222 58.053 58.200 0.126 0.000 1.054 63 S CB 0.651 63.912 63.200 0.101 0.000 0.899 63 S HN 0.555 nan 8.310 nan 0.000 0.497 64 I N 3.027 123.714 120.570 0.194 0.000 2.683 64 I HA 0.035 4.204 4.170 -0.003 0.000 0.286 64 I C 0.262 176.410 176.117 0.052 0.000 1.175 64 I CA 0.431 61.806 61.300 0.125 0.000 1.429 64 I CB -0.041 38.026 38.000 0.111 0.000 1.371 64 I HN 0.622 nan 8.210 nan 0.000 0.569 65 E N 6.559 126.743 120.200 -0.026 0.000 2.244 65 E HA 0.409 4.758 4.350 -0.003 0.000 0.266 65 E C 0.576 176.992 176.600 -0.307 0.000 0.914 65 E CA -0.800 55.526 56.400 -0.123 0.000 0.794 65 E CB 1.364 31.019 29.700 -0.075 0.000 1.210 65 E HN 0.451 nan 8.360 nan 0.000 0.414 66 R N 1.404 121.581 120.500 -0.538 0.000 2.139 66 R HA -0.220 4.118 4.340 -0.003 0.000 0.243 66 R C 1.979 177.966 176.300 -0.520 0.000 1.145 66 R CA 1.868 57.401 56.100 -0.944 0.000 0.976 66 R CB -0.335 29.550 30.300 -0.691 0.000 0.866 66 R HN 0.473 nan 8.270 nan 0.000 0.449 67 K N 0.482 120.725 120.400 -0.262 0.000 2.360 67 K HA -0.113 4.205 4.320 -0.003 0.000 0.201 67 K C 0.640 177.196 176.600 -0.074 0.000 1.046 67 K CA 1.729 57.938 56.287 -0.129 0.000 0.945 67 K CB 0.155 32.610 32.500 -0.075 0.000 0.750 67 K HN 0.133 nan 8.250 nan 0.000 0.464 68 D N 0.185 120.529 120.400 -0.092 0.000 2.346 68 D HA -0.018 4.620 4.640 -0.003 0.000 0.206 68 D C 1.336 177.621 176.300 -0.024 0.000 1.001 68 D CA 0.269 54.187 54.000 -0.136 0.000 0.871 68 D CB -0.062 40.415 40.800 -0.539 0.000 0.943 68 D HN 0.133 nan 8.370 nan 0.000 0.518 69 F N 1.878 121.676 119.950 -0.253 0.000 2.236 69 F HA -0.140 4.385 4.527 -0.003 0.000 0.302 69 F C 2.441 178.145 175.800 -0.159 0.000 1.073 69 F CA 0.756 58.628 58.000 -0.214 0.000 1.336 69 F CB -0.597 38.297 39.000 -0.176 0.000 1.040 69 F HN -0.056 nan 8.300 nan 0.000 0.507 70 E N 0.486 120.728 120.200 0.069 0.000 2.072 70 E HA -0.150 4.199 4.350 -0.003 0.000 0.190 70 E C 2.213 178.836 176.600 0.037 0.000 0.982 70 E CA 1.097 57.514 56.400 0.030 0.000 0.803 70 E CB -0.251 29.463 29.700 0.024 0.000 0.755 70 E HN 0.254 nan 8.360 nan 0.000 0.453 71 K N -0.031 120.392 120.400 0.039 0.000 2.097 71 K HA -0.098 4.220 4.320 -0.003 0.000 0.206 71 K C 1.983 178.666 176.600 0.138 0.000 1.049 71 K CA 1.120 57.466 56.287 0.099 0.000 0.933 71 K CB -0.109 32.464 32.500 0.121 0.000 0.717 71 K HN 0.175 nan 8.250 nan 0.000 0.442 72 L N 0.282 121.485 121.223 -0.033 0.000 2.156 72 L HA -0.117 4.221 4.340 -0.003 0.000 0.208 72 L C 2.104 179.111 176.870 0.227 0.000 1.095 72 L CA 1.109 55.907 54.840 -0.071 0.000 0.770 72 L CB -0.253 41.649 42.059 -0.262 0.000 0.914 72 L HN 0.083 nan 8.230 nan 0.000 0.439 73 K N 0.277 120.749 120.400 0.120 0.000 2.486 73 K HA -0.114 4.204 4.320 -0.003 0.000 0.194 73 K C 1.552 178.262 176.600 0.183 0.000 1.033 73 K CA 0.622 56.988 56.287 0.131 0.000 1.004 73 K CB 0.188 32.641 32.500 -0.078 0.000 0.798 73 K HN 0.477 nan 8.250 nan 0.000 0.495 74 Q N -0.540 119.367 119.800 0.178 0.000 2.149 74 Q HA 0.182 4.520 4.340 -0.003 0.000 0.221 74 Q C -0.235 175.858 176.000 0.155 0.000 0.807 74 Q CA -0.281 55.608 55.803 0.142 0.000 1.000 74 Q CB 0.556 29.353 28.738 0.098 0.000 1.157 74 Q HN 0.029 nan 8.270 nan 0.000 0.487 75 N N 0.244 119.087 118.700 0.238 0.000 2.629 75 N HA 0.381 5.120 4.740 -0.003 0.000 0.279 75 N C -1.292 174.269 175.510 0.085 0.000 1.344 75 N CA -0.867 52.255 53.050 0.122 0.000 0.789 75 N CB 1.486 40.017 38.487 0.073 0.000 1.508 75 N HN -0.094 nan 8.380 nan 0.000 0.516 76 K N 1.110 121.420 120.400 -0.151 0.000 2.156 76 K HA 0.448 4.767 4.320 -0.003 0.000 0.271 76 K C -1.235 175.121 176.600 -0.407 0.000 0.995 76 K CA -0.155 56.032 56.287 -0.168 0.000 0.890 76 K CB 0.562 32.970 32.500 -0.153 0.000 1.073 76 K HN 0.508 nan 8.250 nan 0.000 0.454 77 Y N -0.177 120.062 120.300 -0.102 0.000 2.504 77 Y HA 0.283 4.831 4.550 -0.003 0.000 0.344 77 Y C 0.050 175.886 175.900 -0.107 0.000 1.023 77 Y CA -1.095 56.957 58.100 -0.079 0.000 1.020 77 Y CB 1.847 40.302 38.460 -0.008 0.000 1.282 77 Y HN 0.282 nan 8.280 nan 0.000 0.454 78 V N 0.196 120.140 119.914 0.050 0.000 2.975 78 V HA 0.888 5.006 4.120 -0.003 0.000 0.318 78 V C -0.810 175.444 176.094 0.268 0.000 1.077 78 V CA -0.981 61.383 62.300 0.107 0.000 1.000 78 V CB 1.673 33.551 31.823 0.091 0.000 1.066 78 V HN 0.464 nan 8.190 nan 0.000 0.452 79 V N 2.308 122.411 119.914 0.315 0.000 2.656 79 V HA 0.826 4.944 4.120 -0.003 0.000 0.307 79 V C 0.059 176.298 176.094 0.242 0.000 1.051 79 V CA 0.337 62.809 62.300 0.287 0.000 0.893 79 V CB 1.761 33.667 31.823 0.137 0.000 0.999 79 V HN 1.380 nan 8.190 nan 0.000 0.426 80 S N 2.392 118.132 115.700 0.066 0.000 2.685 80 S HA 0.689 5.157 4.470 -0.003 0.000 0.282 80 S C -0.561 173.941 174.600 -0.162 0.000 1.159 80 S CA -0.878 57.212 58.200 -0.183 0.000 0.833 80 S CB 1.998 64.789 63.200 -0.681 0.000 1.151 80 S HN 0.781 nan 8.310 nan 0.000 0.485 84 D N 1.395 121.805 120.400 0.017 0.000 2.485 84 D HA 0.630 5.268 4.640 -0.003 0.000 0.221 84 D C 0.475 176.792 176.300 0.029 0.000 1.112 84 D CA 0.292 54.305 54.000 0.022 0.000 0.911 84 D CB 0.021 40.840 40.800 0.031 0.000 1.019 84 D HN 0.828 nan 8.370 nan 0.000 0.516 85 G N 2.084 110.892 108.800 0.013 0.000 2.793 85 G HA2 0.450 4.408 3.960 -0.003 0.000 0.248 85 G HA3 0.450 4.408 3.960 -0.003 0.000 0.248 85 G C -0.951 173.957 174.900 0.013 0.000 1.198 85 G CA -0.644 44.471 45.100 0.024 0.000 0.865 85 G HN 0.352 nan 8.290 nan 0.000 0.534 86 I N 0.451 121.039 120.570 0.030 0.000 2.493 86 I HA 0.500 4.668 4.170 -0.003 0.000 0.298 86 I C 0.122 176.124 176.117 -0.191 0.000 0.998 86 I CA -0.887 60.347 61.300 -0.109 0.000 1.137 86 I CB 2.107 40.011 38.000 -0.161 0.000 1.310 86 I HN 0.344 nan 8.210 nan 0.000 0.445 87 R N 4.434 124.776 120.500 -0.263 0.000 2.389 87 R HA 0.472 4.810 4.340 -0.003 0.000 0.295 87 R C -1.887 174.204 176.300 -0.347 0.000 1.075 87 R CA 0.472 56.476 56.100 -0.160 0.000 1.005 87 R CB 0.158 30.421 30.300 -0.061 0.000 0.987 87 R HN 0.356 nan 8.270 nan 0.000 0.452 88 F N 3.272 123.269 119.950 0.079 0.000 2.591 88 F HA 0.398 4.924 4.527 -0.003 0.000 0.309 88 F C -0.436 175.502 175.800 0.230 0.000 1.098 88 F CA -1.004 57.111 58.000 0.192 0.000 0.937 88 F CB 1.789 41.000 39.000 0.352 0.000 1.250 88 F HN 0.344 nan 8.300 nan 0.000 0.447 89 M N 3.614 123.430 119.600 0.360 0.000 2.188 89 M HA 0.436 4.914 4.480 -0.003 0.000 0.357 89 M C -0.627 175.767 176.300 0.157 0.000 1.204 89 M CA -0.132 55.300 55.300 0.221 0.000 1.095 89 M CB 0.973 33.622 32.600 0.082 0.000 1.604 89 M HN 0.609 nan 8.290 nan 0.000 0.464 90 M N 4.565 124.177 119.600 0.021 0.000 2.144 90 M HA 0.404 4.882 4.480 -0.003 0.000 0.356 90 M C -1.798 174.300 176.300 -0.336 0.000 1.217 90 M CA -0.246 54.855 55.300 -0.332 0.000 1.087 90 M CB 0.567 32.804 32.600 -0.606 0.000 1.609 90 M HN 0.643 nan 8.290 nan 0.000 0.467 91 F N 6.577 126.175 119.950 -0.585 0.000 2.577 91 F HA 0.520 5.045 4.527 -0.003 0.000 0.344 91 F C -2.121 173.392 175.800 -0.479 0.000 1.145 91 F CA -1.372 56.370 58.000 -0.430 0.000 0.996 91 F CB 0.705 39.580 39.000 -0.210 0.000 1.248 91 F HN 0.410 nan 8.300 nan 0.000 0.447 92 F N 4.407 124.033 119.950 -0.540 0.000 2.410 92 F HA 0.662 5.187 4.527 -0.004 0.000 0.349 92 F C 0.683 176.094 175.800 -0.648 0.000 1.117 92 F CA -0.306 57.337 58.000 -0.596 0.000 1.104 92 F CB 1.750 40.232 39.000 -0.863 0.000 1.122 92 F HN 0.530 nan 8.300 nan 0.000 0.483 93 T N 2.261 116.678 114.554 -0.228 0.000 2.637 93 T HA 0.536 4.884 4.350 -0.003 0.000 0.303 93 T C -1.493 173.233 174.700 0.043 0.000 1.288 93 T CA -0.890 61.070 62.100 -0.233 0.000 1.040 93 T CB 1.234 69.683 68.868 -0.699 0.000 1.644 93 T HN 0.587 nan 8.240 nan 0.000 0.480 94 R N 1.035 121.525 120.500 -0.016 0.000 2.476 94 R HA 0.687 5.025 4.340 -0.003 0.000 0.305 94 R C -1.474 174.815 176.300 -0.019 0.000 0.965 94 R CA -0.659 55.449 56.100 0.013 0.000 0.867 94 R CB 2.085 32.393 30.300 0.013 0.000 1.176 94 R HN 0.346 nan 8.270 nan 0.000 0.447 95 V N 4.458 124.383 119.914 0.017 0.000 2.417 95 V HA 0.338 4.456 4.120 -0.003 0.000 0.291 95 V C -0.042 176.154 176.094 0.170 0.000 1.024 95 V CA -0.656 61.620 62.300 -0.040 0.000 0.861 95 V CB 0.926 32.728 31.823 -0.035 0.000 0.985 95 V HN 0.785 nan 8.190 nan 0.000 0.436 96 F N 4.079 124.090 119.950 0.101 0.000 3.048 96 F HA -0.188 4.338 4.527 -0.001 0.000 0.269 96 F C 1.561 177.496 175.800 0.225 0.000 0.960 96 F CA 1.416 59.500 58.000 0.140 0.000 0.909 96 F CB -1.623 37.455 39.000 0.131 0.000 0.837 96 F HN 0.998 nan 8.300 nan 0.000 0.768 97 G N -2.072 106.856 108.800 0.214 0.000 2.358 97 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.224 97 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.224 97 G C 0.171 175.046 174.900 -0.042 0.000 1.073 97 G CA -0.069 45.035 45.100 0.007 0.000 0.635 97 G HN 0.393 nan 8.290 nan 0.000 0.509 98 F N 2.176 122.122 119.950 -0.007 0.000 2.399 98 F HA 0.611 5.136 4.527 -0.005 0.000 0.334 98 F C 0.964 176.687 175.800 -0.128 0.000 1.097 98 F CA -0.734 57.223 58.000 -0.072 0.000 1.076 98 F CB 1.194 40.166 39.000 -0.046 0.000 1.162 98 F HN -0.112 nan 8.300 nan 0.000 0.495 99 K N 1.884 122.237 120.400 -0.078 0.000 2.416 99 K HA 0.391 4.709 4.320 -0.003 0.000 0.283 99 K C -0.982 175.522 176.600 -0.160 0.000 1.037 99 K CA -0.155 55.889 56.287 -0.404 0.000 0.995 99 K CB 0.765 32.539 32.500 -1.210 0.000 0.938 99 K HN 0.323 nan 8.250 nan 0.000 0.475 100 V N 3.709 123.666 119.914 0.073 0.000 2.483 100 V HA 0.120 4.238 4.120 -0.003 0.000 0.297 100 V C -0.689 175.525 176.094 0.199 0.000 1.027 100 V CA -0.976 61.379 62.300 0.092 0.000 0.855 100 V CB 1.642 33.465 31.823 0.000 0.000 0.995 100 V HN 0.902 nan 8.190 nan 0.000 0.424 101 C N 6.166 125.579 119.300 0.189 0.000 2.223 101 C HA 0.742 5.200 4.460 -0.003 0.000 0.324 101 C C 0.821 175.742 174.990 -0.115 0.000 1.196 101 C CA -0.209 58.824 59.018 0.025 0.000 1.628 101 C CB -0.493 27.376 27.740 0.215 0.000 2.229 101 C HN 1.014 nan 8.230 nan 0.000 0.486 102 T N 4.569 119.007 114.554 -0.193 0.000 2.925 102 T HA 0.698 5.046 4.350 -0.003 0.000 0.285 102 T C -0.355 174.247 174.700 -0.163 0.000 1.021 102 T CA -0.671 61.362 62.100 -0.112 0.000 1.042 102 T CB 1.358 70.226 68.868 -0.000 0.000 1.037 102 T HN 0.768 nan 8.240 nan 0.000 0.481 103 I N -0.419 120.086 120.570 -0.108 0.000 2.493 103 I HA 0.734 4.903 4.170 -0.003 0.000 0.298 103 I C -1.062 175.175 176.117 0.199 0.000 0.998 103 I CA -1.521 59.735 61.300 -0.074 0.000 1.137 103 I CB 1.396 39.166 38.000 -0.382 0.000 1.310 103 I HN 0.600 nan 8.210 nan 0.000 0.445 104 I N 4.750 125.551 120.570 0.384 0.000 2.478 104 I HA 0.276 4.444 4.170 -0.003 0.000 0.287 104 I C -0.866 175.534 176.117 0.472 0.000 1.042 104 I CA -0.610 60.908 61.300 0.365 0.000 1.067 104 I CB 1.868 39.958 38.000 0.150 0.000 1.233 104 I HN 0.722 nan 8.210 nan 0.000 0.431 105 D N 5.610 126.251 120.400 0.402 0.000 2.423 105 D HA 0.234 4.872 4.640 -0.003 0.000 0.255 105 D C 0.972 177.264 176.300 -0.013 0.000 1.174 105 D CA -0.590 53.410 54.000 0.001 0.000 1.008 105 D CB 0.831 41.508 40.800 -0.205 0.000 1.101 105 D HN 0.306 nan 8.370 nan 0.000 0.516 106 R N 0.048 120.494 120.500 -0.091 0.000 2.185 106 R HA -0.149 4.189 4.340 -0.003 0.000 0.247 106 R C 1.565 177.839 176.300 -0.044 0.000 1.159 106 R CA 1.504 57.566 56.100 -0.063 0.000 0.988 106 R CB -0.687 29.562 30.300 -0.085 0.000 0.871 106 R HN 0.614 nan 8.270 nan 0.000 0.458 107 A N 0.307 123.111 122.820 -0.028 0.000 2.251 107 A HA 0.096 4.414 4.320 -0.003 0.000 0.209 107 A C 0.715 178.300 177.584 0.001 0.000 1.187 107 A CA 0.152 52.180 52.037 -0.014 0.000 0.823 107 A CB 0.175 19.175 19.000 0.001 0.000 0.846 107 A HN 0.224 nan 8.150 nan 0.000 0.486 108 M N -1.320 118.287 119.600 0.012 0.000 2.965 108 M HA -0.119 4.360 4.480 -0.003 0.000 0.213 108 M C -0.098 176.207 176.300 0.008 0.000 0.564 108 M CA 0.893 56.201 55.300 0.013 0.000 0.784 108 M CB -3.384 29.215 32.600 -0.001 0.000 2.816 108 M HN 0.246 nan 8.290 nan 0.000 0.409 109 T N 1.284 115.850 114.554 0.020 0.000 2.814 109 T HA 0.496 4.844 4.350 -0.003 0.000 0.297 109 T C 0.721 175.354 174.700 -0.111 0.000 0.956 109 T CA -0.354 61.705 62.100 -0.068 0.000 1.123 109 T CB 1.411 70.258 68.868 -0.034 0.000 0.902 109 T HN 0.158 nan 8.240 nan 0.000 0.528 110 V N 4.948 124.736 119.914 -0.211 0.000 2.439 110 V HA 0.446 4.565 4.120 -0.003 0.000 0.282 110 V C -0.813 175.048 176.094 -0.388 0.000 1.039 110 V CA -0.770 61.439 62.300 -0.152 0.000 0.913 110 V CB 0.481 32.276 31.823 -0.047 0.000 0.983 110 V HN 0.760 nan 8.190 nan 0.000 0.460 111 Y N 3.325 123.634 120.300 0.014 0.000 2.485 111 Y HA 0.605 5.153 4.550 -0.003 0.000 0.345 111 Y C 0.037 175.896 175.900 -0.069 0.000 0.998 111 Y CA -0.988 57.091 58.100 -0.034 0.000 1.059 111 Y CB 1.658 40.054 38.460 -0.107 0.000 1.234 111 Y HN 0.409 nan 8.280 nan 0.000 0.461 112 L N 3.822 125.104 121.223 0.097 0.000 2.319 112 L HA 0.283 4.621 4.340 -0.003 0.000 0.280 112 L C -0.804 176.042 176.870 -0.042 0.000 1.099 112 L CA -0.424 54.427 54.840 0.018 0.000 0.828 112 L CB 0.645 42.717 42.059 0.021 0.000 1.150 112 L HN 0.403 nan 8.230 nan 0.000 0.442 113 L N 7.414 128.556 121.223 -0.135 0.000 2.337 113 L HA 0.526 4.864 4.340 -0.003 0.000 0.269 113 L C -2.426 174.275 176.870 -0.282 0.000 1.018 113 L CA -1.548 53.128 54.840 -0.274 0.000 0.876 113 L CB 1.198 43.030 42.059 -0.379 0.000 1.236 113 L HN 0.258 nan 8.230 nan 0.000 0.436 114 P HA 0.324 nan 4.420 nan 0.000 0.280 114 P C -1.289 175.912 177.300 -0.166 0.000 1.244 114 P CA 0.179 63.229 63.100 -0.083 0.000 0.784 114 P CB 0.543 32.212 31.700 -0.050 0.000 0.913 115 F N 1.041 121.089 119.950 0.164 0.000 2.556 115 F HA 0.468 4.993 4.527 -0.003 0.000 0.327 115 F C 1.768 177.711 175.800 0.238 0.000 1.059 115 F CA -0.675 57.468 58.000 0.239 0.000 0.953 115 F CB 1.704 40.918 39.000 0.357 0.000 1.227 115 F HN 0.201 nan 8.300 nan 0.000 0.478 116 K N 0.518 121.152 120.400 0.390 0.000 1.991 116 K HA -0.014 4.304 4.320 -0.003 0.000 0.207 116 K C 0.508 177.251 176.600 0.237 0.000 1.045 116 K CA 1.236 57.661 56.287 0.230 0.000 0.937 116 K CB -0.031 32.547 32.500 0.132 0.000 0.720 116 K HN 0.481 nan 8.250 nan 0.000 0.438 117 N N 1.354 120.187 118.700 0.221 0.000 2.597 117 N HA 0.127 4.865 4.740 -0.003 0.000 0.269 117 N C -0.868 174.849 175.510 0.345 0.000 1.204 117 N CA 0.226 53.352 53.050 0.127 0.000 0.947 117 N CB 0.040 38.413 38.487 -0.189 0.000 1.258 117 N HN 0.201 nan 8.380 nan 0.000 0.508 118 I N 1.436 122.253 120.570 0.411 0.000 2.342 118 I HA 0.195 4.363 4.170 -0.003 0.000 0.291 118 I C -1.919 174.324 176.117 0.210 0.000 1.010 118 I CA -1.984 59.500 61.300 0.307 0.000 1.308 118 I CB 1.099 39.187 38.000 0.146 0.000 1.400 118 I HN -0.186 nan 8.210 nan 0.000 0.488 119 P HA -0.020 nan 4.420 nan 0.000 0.260 119 P C 0.157 177.494 177.300 0.063 0.000 1.185 119 P CA -0.064 63.062 63.100 0.043 0.000 0.763 119 P CB 0.409 32.094 31.700 -0.025 0.000 0.776 120 R N 3.298 123.893 120.500 0.158 0.000 2.237 120 R HA -0.072 4.266 4.340 -0.003 0.000 0.219 120 R C 1.460 177.898 176.300 0.230 0.000 1.080 120 R CA 0.938 57.226 56.100 0.314 0.000 0.995 120 R CB -1.234 29.169 30.300 0.172 0.000 0.875 120 R HN 0.290 nan 8.270 nan 0.000 0.462 121 V N 0.759 120.702 119.914 0.050 0.000 2.759 121 V HA -0.116 4.002 4.120 -0.003 0.000 0.256 121 V C 1.736 177.771 176.094 -0.098 0.000 1.080 121 V CA 1.298 63.595 62.300 -0.005 0.000 1.101 121 V CB -0.245 31.564 31.823 -0.024 0.000 0.698 121 V HN 0.354 nan 8.190 nan 0.000 0.477 122 L N -0.517 120.534 121.223 -0.287 0.000 2.127 122 L HA -0.097 4.241 4.340 -0.003 0.000 0.211 122 L C 1.984 178.510 176.870 -0.574 0.000 1.089 122 L CA 2.011 56.510 54.840 -0.568 0.000 0.757 122 L CB -0.798 40.631 42.059 -1.050 0.000 0.899 122 L HN 0.365 nan 8.230 nan 0.000 0.434 123 F N -0.873 118.979 119.950 -0.163 0.000 2.722 123 F HA -0.116 4.410 4.527 -0.002 0.000 0.298 123 F C 2.243 177.992 175.800 -0.085 0.000 1.175 123 F CA 0.463 58.403 58.000 -0.101 0.000 1.462 123 F CB -0.795 38.163 39.000 -0.069 0.000 1.111 123 F HN 0.203 nan 8.300 nan 0.000 0.592 124 Q N 0.128 119.947 119.800 0.031 0.000 2.378 124 Q HA 0.171 4.509 4.340 -0.003 0.000 0.205 124 Q C 0.768 176.777 176.000 0.016 0.000 0.954 124 Q CA 0.709 56.528 55.803 0.027 0.000 0.901 124 Q CB 0.209 28.956 28.738 0.014 0.000 0.981 124 Q HN 0.381 nan 8.270 nan 0.000 0.483 125 G N 0.415 109.204 108.800 -0.018 0.000 2.246 125 G HA2 -0.004 3.954 3.960 -0.003 0.000 0.196 125 G HA3 -0.004 3.954 3.960 -0.003 0.000 0.196 125 G C -1.003 173.913 174.900 0.027 0.000 2.264 125 G CA -0.801 44.325 45.100 0.043 0.000 1.089 125 G HN -0.014 nan 8.290 nan 0.000 0.599 126 S N 1.200 116.878 115.700 -0.037 0.000 2.478 126 S HA 0.686 5.154 4.470 -0.003 0.000 0.312 126 S C 0.146 174.696 174.600 -0.084 0.000 1.094 126 S CA -0.578 57.537 58.200 -0.141 0.000 1.081 126 S CB 1.578 64.485 63.200 -0.488 0.000 1.007 126 S HN 0.510 nan 8.310 nan 0.000 0.475 127 I N 4.487 125.059 120.570 0.003 0.000 2.359 127 I HA 0.388 4.556 4.170 -0.003 0.000 0.284 127 I C -1.237 174.986 176.117 0.177 0.000 1.018 127 I CA -0.364 60.969 61.300 0.055 0.000 1.173 127 I CB 0.371 38.404 38.000 0.055 0.000 1.326 127 I HN 0.418 nan 8.210 nan 0.000 0.462 128 F N 3.284 123.299 119.950 0.107 0.000 2.492 128 F HA 0.482 5.007 4.527 -0.003 0.000 0.327 128 F C 0.247 176.111 175.800 0.108 0.000 1.079 128 F CA -1.537 56.520 58.000 0.096 0.000 0.967 128 F CB 0.962 40.004 39.000 0.070 0.000 1.169 128 F HN 0.280 nan 8.300 nan 0.000 0.472 129 D N -0.003 120.597 120.400 0.333 0.000 2.256 129 D HA 0.676 5.314 4.640 -0.003 0.000 0.246 129 D C -0.065 176.160 176.300 -0.124 0.000 1.042 129 D CA 0.084 54.214 54.000 0.217 0.000 0.841 129 D CB 1.862 42.853 40.800 0.318 0.000 1.223 129 D HN 0.778 nan 8.370 nan 0.000 0.470 130 G N 1.845 110.404 108.800 -0.402 0.000 2.488 130 G HA2 0.341 4.299 3.960 -0.003 0.000 0.301 130 G HA3 0.341 4.299 3.960 -0.003 0.000 0.301 130 G C -1.469 172.791 174.900 -1.066 0.000 1.339 130 G CA -0.644 43.659 45.100 -1.329 0.000 0.803 130 G HN 0.298 nan 8.290 nan 0.000 0.482 131 E N 0.472 120.027 120.200 -1.074 0.000 2.176 131 E HA 0.322 4.671 4.350 -0.003 0.000 0.267 131 E C -0.447 175.741 176.600 -0.686 0.000 0.893 131 E CA -0.650 55.441 56.400 -0.515 0.000 0.761 131 E CB 2.582 32.194 29.700 -0.146 0.000 1.133 131 E HN 0.369 nan 8.360 nan 0.000 0.409 132 L N 3.517 124.634 121.223 -0.177 0.000 2.455 132 L HA 0.129 4.467 4.340 -0.003 0.000 0.272 132 L C 0.201 177.124 176.870 0.088 0.000 1.174 132 L CA 0.136 55.045 54.840 0.114 0.000 0.869 132 L CB 0.064 42.397 42.059 0.458 0.000 1.130 132 L HN 0.775 nan 8.230 nan 0.000 0.474 133 C N 2.335 121.675 119.300 0.067 0.000 3.293 133 C HA 0.701 5.159 4.460 -0.003 0.000 0.362 133 C C -0.669 174.195 174.990 -0.210 0.000 1.539 133 C CA -0.898 58.103 59.018 -0.028 0.000 1.201 133 C CB 1.491 29.233 27.740 0.004 0.000 1.770 133 C HN 0.434 nan 8.230 nan 0.000 0.440 134 V N 1.815 121.608 119.914 -0.201 0.000 2.487 134 V HA 0.419 4.538 4.120 -0.003 0.000 0.298 134 V C -0.544 175.467 176.094 -0.138 0.000 1.028 134 V CA 0.276 62.384 62.300 -0.320 0.000 0.860 134 V CB 1.486 33.116 31.823 -0.322 0.000 0.991 134 V HN 0.968 nan 8.190 nan 0.000 0.427 135 D N 4.280 124.596 120.400 -0.140 0.000 2.339 135 D HA 0.165 4.803 4.640 -0.003 0.000 0.256 135 D C 1.211 177.367 176.300 -0.240 0.000 1.214 135 D CA -0.006 53.863 54.000 -0.219 0.000 0.877 135 D CB 1.200 41.912 40.800 -0.146 0.000 1.111 135 D HN 0.485 nan 8.370 nan 0.000 0.478 136 I N 3.439 123.802 120.570 -0.346 0.000 2.194 136 I HA -0.309 3.859 4.170 -0.003 0.000 0.246 136 I C 2.173 178.186 176.117 -0.172 0.000 1.093 136 I CA 0.835 61.952 61.300 -0.306 0.000 1.355 136 I CB 0.108 37.890 38.000 -0.363 0.000 1.046 136 I HN 0.373 nan 8.210 nan 0.000 0.413 137 V N 1.036 120.849 119.914 -0.170 0.000 2.379 137 V HA -0.200 3.918 4.120 -0.003 0.000 0.245 137 V C 1.955 178.007 176.094 -0.069 0.000 1.044 137 V CA 2.075 64.310 62.300 -0.108 0.000 1.036 137 V CB -0.608 31.150 31.823 -0.108 0.000 0.664 137 V HN 0.595 nan 8.190 nan 0.000 0.453 138 E N -0.681 119.480 120.200 -0.066 0.000 2.583 138 E HA 0.128 4.476 4.350 -0.003 0.000 0.213 138 E C 0.214 176.811 176.600 -0.004 0.000 0.989 138 E CA -0.267 56.118 56.400 -0.025 0.000 0.991 138 E CB 0.153 29.848 29.700 -0.009 0.000 1.040 138 E HN 0.459 nan 8.360 nan 0.000 0.481 139 K N 1.370 121.757 120.400 -0.022 0.000 3.071 139 K HA -0.184 4.134 4.320 -0.003 0.000 0.265 139 K C -0.793 175.840 176.600 0.054 0.000 1.060 139 K CA 0.843 57.131 56.287 0.003 0.000 0.767 139 K CB -1.208 31.304 32.500 0.021 0.000 1.241 139 K HN 0.219 nan 8.250 nan 0.000 0.486 140 K N 0.132 120.563 120.400 0.052 0.000 2.259 140 K HA 0.390 4.708 4.320 -0.003 0.000 0.249 140 K C -0.091 176.583 176.600 0.124 0.000 0.942 140 K CA -0.993 55.381 56.287 0.146 0.000 0.816 140 K CB 0.827 33.404 32.500 0.129 0.000 1.155 140 K HN -0.154 nan 8.250 nan 0.000 0.428 141 F N 1.387 121.376 119.950 0.064 0.000 2.553 141 F HA 0.170 4.696 4.527 -0.002 0.000 0.356 141 F C 0.816 176.691 175.800 0.125 0.000 1.142 141 F CA 0.457 58.508 58.000 0.086 0.000 1.322 141 F CB 0.658 39.694 39.000 0.060 0.000 1.126 141 F HN 0.531 nan 8.300 nan 0.000 0.599 142 A N 3.295 126.269 122.820 0.257 0.000 2.479 142 A HA 0.757 5.075 4.320 -0.003 0.000 0.296 142 A C -1.980 175.789 177.584 0.308 0.000 1.121 142 A CA -0.555 51.649 52.037 0.278 0.000 0.743 142 A CB 1.141 20.296 19.000 0.259 0.000 1.323 142 A HN 0.552 nan 8.150 nan 0.000 0.415 143 F N 1.526 121.566 119.950 0.150 0.000 2.499 143 F HA 0.554 5.080 4.527 -0.003 0.000 0.333 143 F C -0.771 175.009 175.800 -0.034 0.000 1.138 143 F CA -0.553 57.491 58.000 0.074 0.000 0.945 143 F CB 1.800 40.862 39.000 0.104 0.000 1.181 143 F HN 0.310 nan 8.300 nan 0.000 0.435 144 V N 7.514 127.261 119.914 -0.279 0.000 2.364 144 V HA 0.289 4.407 4.120 -0.003 0.000 0.272 144 V C 0.070 175.984 176.094 -0.300 0.000 1.036 144 V CA -0.603 61.564 62.300 -0.221 0.000 0.880 144 V CB 1.174 32.814 31.823 -0.304 0.000 0.991 144 V HN 0.570 nan 8.190 nan 0.000 0.460 145 L N 5.242 126.394 121.223 -0.119 0.000 2.349 145 L HA 0.364 4.703 4.340 -0.003 0.000 0.275 145 L C 0.501 177.537 176.870 0.277 0.000 1.115 145 L CA -0.078 54.736 54.840 -0.043 0.000 0.820 145 L CB 0.758 42.741 42.059 -0.126 0.000 1.135 145 L HN 0.547 nan 8.230 nan 0.000 0.445 146 F N -0.358 119.828 119.950 0.393 0.000 2.500 146 F HA 0.293 4.819 4.527 -0.003 0.000 0.285 146 F C 0.652 176.939 175.800 0.813 0.000 1.088 146 F CA -0.188 58.160 58.000 0.580 0.000 1.432 146 F CB 0.046 39.320 39.000 0.458 0.000 1.131 146 F HN 0.425 nan 8.300 nan 0.000 0.582 147 D N -1.753 119.063 120.400 0.694 0.000 2.808 147 D HA 0.558 5.196 4.640 -0.003 0.000 0.294 147 D C -1.649 174.825 176.300 0.290 0.000 1.278 147 D CA -0.350 53.963 54.000 0.522 0.000 0.756 147 D CB 1.375 42.431 40.800 0.426 0.000 1.271 147 D HN 0.039 nan 8.370 nan 0.000 0.425 148 A N 0.320 123.276 122.820 0.226 0.000 2.414 148 A HA 0.648 4.966 4.320 -0.003 0.000 0.306 148 A C 0.105 177.849 177.584 0.267 0.000 1.054 148 A CA -0.427 51.770 52.037 0.268 0.000 0.724 148 A CB 1.705 20.781 19.000 0.126 0.000 1.267 148 A HN 0.279 nan 8.150 nan 0.000 0.418 149 V N 1.050 121.140 119.914 0.293 0.000 2.788 149 V HA 0.151 4.269 4.120 -0.003 0.000 0.241 149 V C 0.193 176.409 176.094 0.202 0.000 1.083 149 V CA 0.774 63.213 62.300 0.232 0.000 1.103 149 V CB 0.496 32.452 31.823 0.220 0.000 0.800 149 V HN 0.588 nan 8.190 nan 0.000 0.476 150 V N 0.653 120.697 119.914 0.217 0.000 2.686 150 V HA 0.508 4.626 4.120 -0.003 0.000 0.306 150 V C -0.877 175.348 176.094 0.218 0.000 1.065 150 V CA -0.544 61.858 62.300 0.171 0.000 0.894 150 V CB 2.270 34.172 31.823 0.133 0.000 1.004 150 V HN 0.038 nan 8.190 nan 0.000 0.424 151 V N 3.038 123.063 119.914 0.185 0.000 2.417 151 V HA 0.365 4.483 4.120 -0.003 0.000 0.291 151 V C 0.819 176.958 176.094 0.075 0.000 1.024 151 V CA -0.291 62.130 62.300 0.202 0.000 0.861 151 V CB 1.521 33.438 31.823 0.156 0.000 0.985 151 V HN 1.076 nan 8.190 nan 0.000 0.436 152 S N 3.886 119.590 115.700 0.006 0.000 3.365 152 S HA -0.251 4.217 4.470 -0.003 0.000 0.377 152 S C 1.415 176.013 174.600 -0.003 0.000 1.043 152 S CA 1.590 59.767 58.200 -0.038 0.000 1.101 152 S CB -1.251 61.923 63.200 -0.043 0.000 0.900 152 S HN 1.999 nan 8.310 nan 0.000 0.480 153 G N -2.241 106.572 108.800 0.021 0.000 2.238 153 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.217 153 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.217 153 G C -0.023 174.906 174.900 0.049 0.000 0.996 153 G CA -0.234 44.889 45.100 0.038 0.000 0.632 153 G HN 1.030 nan 8.290 nan 0.000 0.503 154 V N 2.694 122.639 119.914 0.051 0.000 2.370 154 V HA 0.505 4.623 4.120 -0.003 0.000 0.279 154 V C 0.736 176.874 176.094 0.073 0.000 1.029 154 V CA -0.011 62.321 62.300 0.053 0.000 0.870 154 V CB 1.393 33.242 31.823 0.043 0.000 0.984 154 V HN 0.286 nan 8.190 nan 0.000 0.451 155 T N 4.605 119.201 114.554 0.070 0.000 2.761 155 T HA 0.083 4.432 4.350 -0.003 0.000 0.287 155 T C 1.044 175.790 174.700 0.076 0.000 0.931 155 T CA 0.056 62.205 62.100 0.082 0.000 1.164 155 T CB 0.686 69.597 68.868 0.072 0.000 0.876 155 T HN 0.751 nan 8.240 nan 0.000 0.534 156 V N 1.100 121.071 119.914 0.094 0.000 3.647 156 V HA 0.041 4.159 4.120 -0.003 0.000 0.279 156 V C 2.048 178.189 176.094 0.078 0.000 1.314 156 V CA 0.527 62.877 62.300 0.083 0.000 1.125 156 V CB -0.620 31.259 31.823 0.092 0.000 0.907 156 V HN 0.824 nan 8.190 nan 0.000 0.434 157 S N 0.406 116.156 115.700 0.082 0.000 2.440 157 S HA -0.182 4.286 4.470 -0.003 0.000 0.238 157 S C 1.694 176.307 174.600 0.022 0.000 1.010 157 S CA 1.286 59.526 58.200 0.068 0.000 0.972 157 S CB -0.475 62.769 63.200 0.074 0.000 0.774 157 S HN 0.644 nan 8.310 nan 0.000 0.501 158 Q N 0.093 119.902 119.800 0.014 0.000 2.319 158 Q HA 0.413 4.751 4.340 -0.003 0.000 0.202 158 Q C 0.426 176.425 176.000 -0.001 0.000 0.896 158 Q CA 0.056 55.856 55.803 -0.005 0.000 0.942 158 Q CB -0.109 28.624 28.738 -0.008 0.000 1.083 158 Q HN 0.630 nan 8.270 nan 0.000 0.510 159 M N 1.482 121.091 119.600 0.015 0.000 2.159 159 M HA 0.038 4.517 4.480 -0.003 0.000 0.293 159 M C 0.418 176.718 176.300 0.001 0.000 1.186 159 M CA -0.402 54.907 55.300 0.015 0.000 1.073 159 M CB 0.465 33.088 32.600 0.038 0.000 1.419 159 M HN -0.013 nan 8.290 nan 0.000 0.490 160 D N 0.500 120.895 120.400 -0.008 0.000 2.383 160 D HA 0.062 4.700 4.640 -0.003 0.000 0.248 160 D C 0.642 176.928 176.300 -0.023 0.000 1.170 160 D CA -0.567 53.412 54.000 -0.035 0.000 0.977 160 D CB 0.511 41.279 40.800 -0.052 0.000 1.120 160 D HN 0.485 nan 8.370 nan 0.000 0.481 161 L N 1.093 122.274 121.223 -0.071 0.000 2.013 161 L HA -0.127 4.211 4.340 -0.003 0.000 0.212 161 L C 2.194 179.078 176.870 0.024 0.000 1.073 161 L CA 2.751 57.548 54.840 -0.072 0.000 0.753 161 L CB -1.157 40.755 42.059 -0.245 0.000 0.890 161 L HN 0.600 nan 8.230 nan 0.000 0.432 162 A N -1.789 121.032 122.820 0.001 0.000 1.969 162 A HA -0.134 4.184 4.320 -0.003 0.000 0.218 162 A C 2.357 180.035 177.584 0.157 0.000 1.169 162 A CA 1.747 53.827 52.037 0.072 0.000 0.635 162 A CB -0.766 18.228 19.000 -0.010 0.000 0.810 162 A HN 0.552 nan 8.150 nan 0.000 0.445 163 S N -0.295 115.472 115.700 0.111 0.000 2.345 163 S HA -0.132 4.336 4.470 -0.003 0.000 0.220 163 S C 2.086 176.797 174.600 0.184 0.000 1.031 163 S CA 1.305 59.594 58.200 0.148 0.000 0.996 163 S CB -0.308 62.942 63.200 0.083 0.000 0.882 163 S HN 0.640 nan 8.310 nan 0.000 0.445 164 R N -0.021 120.567 120.500 0.147 0.000 2.091 164 R HA -0.097 4.241 4.340 -0.003 0.000 0.238 164 R C 2.066 178.451 176.300 0.142 0.000 1.136 164 R CA 1.612 57.793 56.100 0.134 0.000 0.959 164 R CB -0.533 29.848 30.300 0.135 0.000 0.856 164 R HN 0.352 nan 8.270 nan 0.000 0.437 165 F N 0.422 120.431 119.950 0.099 0.000 2.113 165 F HA -0.193 4.332 4.527 -0.003 0.000 0.297 165 F C 2.095 177.958 175.800 0.105 0.000 1.103 165 F CA 1.371 59.445 58.000 0.124 0.000 1.248 165 F CB -0.293 38.826 39.000 0.199 0.000 0.999 165 F HN -0.106 nan 8.300 nan 0.000 0.475 166 F N 0.605 120.648 119.950 0.156 0.000 2.186 166 F HA -0.063 4.463 4.527 -0.003 0.000 0.299 166 F C 2.300 178.065 175.800 -0.059 0.000 1.090 166 F CA 1.210 59.235 58.000 0.041 0.000 1.307 166 F CB -0.982 38.059 39.000 0.069 0.000 1.019 166 F HN -0.014 nan 8.300 nan 0.000 0.489 167 A N 0.545 123.356 122.820 -0.015 0.000 1.908 167 A HA -0.255 4.063 4.320 -0.003 0.000 0.218 167 A C 2.404 179.847 177.584 -0.235 0.000 1.181 167 A CA 1.958 53.919 52.037 -0.125 0.000 0.627 167 A CB -0.959 18.042 19.000 0.002 0.000 0.818 167 A HN 0.571 nan 8.150 nan 0.000 0.445 168 M N -0.752 118.673 119.600 -0.292 0.000 2.067 168 M HA -0.187 4.291 4.480 -0.003 0.000 0.260 168 M C 2.229 178.231 176.300 -0.497 0.000 1.069 168 M CA 2.452 57.448 55.300 -0.507 0.000 1.117 168 M CB -0.233 31.902 32.600 -0.775 0.000 1.334 168 M HN 0.424 nan 8.290 nan 0.000 0.407 169 K N -0.283 119.798 120.400 -0.532 0.000 2.032 169 K HA -0.185 4.133 4.320 -0.003 0.000 0.209 169 K C 2.100 178.436 176.600 -0.440 0.000 1.048 169 K CA 1.440 57.398 56.287 -0.548 0.000 0.927 169 K CB -0.098 32.015 32.500 -0.646 0.000 0.712 169 K HN 0.286 nan 8.250 nan 0.000 0.441 170 R N 0.523 120.708 120.500 -0.524 0.000 2.091 170 R HA -0.117 4.222 4.340 -0.003 0.000 0.238 170 R C 2.485 178.631 176.300 -0.257 0.000 1.136 170 R CA 1.764 57.600 56.100 -0.441 0.000 0.959 170 R CB -0.763 29.194 30.300 -0.572 0.000 0.856 170 R HN 0.440 nan 8.270 nan 0.000 0.437 171 S N 0.295 115.863 115.700 -0.220 0.000 2.419 171 S HA -0.084 4.385 4.470 -0.003 0.000 0.233 171 S C 1.720 176.250 174.600 -0.118 0.000 1.016 171 S CA 0.897 59.013 58.200 -0.139 0.000 0.974 171 S CB -0.174 62.970 63.200 -0.093 0.000 0.786 171 S HN 0.274 nan 8.310 nan 0.000 0.492 172 L N 1.285 122.436 121.223 -0.121 0.000 2.965 172 L HA 0.339 4.677 4.340 -0.003 0.000 0.254 172 L C 1.847 178.724 176.870 0.011 0.000 1.220 172 L CA -0.251 54.565 54.840 -0.040 0.000 1.023 172 L CB 0.134 42.164 42.059 -0.048 0.000 1.355 172 L HN 0.376 nan 8.230 nan 0.000 0.545 173 K N -0.882 119.481 120.400 -0.061 0.000 2.209 173 K HA -0.110 4.209 4.320 -0.003 0.000 0.204 173 K C 1.204 177.807 176.600 0.004 0.000 1.048 173 K CA 1.118 57.374 56.287 -0.053 0.000 0.940 173 K CB 0.134 32.572 32.500 -0.102 0.000 0.729 173 K HN 0.147 nan 8.250 nan 0.000 0.451 174 E N 0.519 120.732 120.200 0.021 0.000 2.415 174 E HA 0.044 4.392 4.350 -0.003 0.000 0.197 174 E C -0.190 176.431 176.600 0.034 0.000 1.007 174 E CA -0.235 56.177 56.400 0.019 0.000 0.890 174 E CB -0.054 29.649 29.700 0.006 0.000 0.891 174 E HN 0.300 nan 8.360 nan 0.000 0.496 175 F N 2.931 122.859 119.950 -0.038 0.000 2.612 175 F HA -0.052 4.473 4.527 -0.003 0.000 0.389 175 F C 0.181 175.981 175.800 0.001 0.000 1.055 175 F CA 0.384 58.366 58.000 -0.030 0.000 1.232 175 F CB 0.354 39.313 39.000 -0.067 0.000 1.044 175 F HN -0.356 nan 8.300 nan 0.000 0.560 176 K N 5.477 125.342 120.400 -0.890 0.000 2.292 176 K HA 0.261 4.580 4.320 -0.003 0.000 0.257 176 K C -0.713 175.334 176.600 -0.920 0.000 0.940 176 K CA -1.105 54.772 56.287 -0.683 0.000 0.811 176 K CB 1.116 33.439 32.500 -0.295 0.000 1.120 176 K HN 0.560 nan 8.250 nan 0.000 0.428 177 N N 2.404 120.817 118.700 -0.478 0.000 2.452 177 N HA 0.046 4.784 4.740 -0.003 0.000 0.266 177 N C -0.205 175.278 175.510 -0.044 0.000 1.175 177 N CA -0.053 52.945 53.050 -0.088 0.000 0.945 177 N CB 1.104 39.714 38.487 0.205 0.000 1.063 177 N HN 0.347 nan 8.380 nan 0.000 0.472 178 V N 1.765 121.682 119.914 0.005 0.000 2.743 178 V HA 0.395 4.513 4.120 -0.003 0.000 0.301 178 V C -1.351 174.782 176.094 0.066 0.000 1.057 178 V CA -1.536 60.778 62.300 0.023 0.000 1.006 178 V CB 1.493 33.325 31.823 0.016 0.000 1.024 178 V HN 0.462 nan 8.190 nan 0.000 0.473 179 P HA -0.115 nan 4.420 nan 0.000 0.223 179 P C 0.681 178.014 177.300 0.055 0.000 1.144 179 P CA 1.256 64.389 63.100 0.056 0.000 0.783 179 P CB 0.272 31.995 31.700 0.040 0.000 0.771 180 E N -0.654 119.577 120.200 0.051 0.000 2.479 180 E HA 0.042 4.390 4.350 -0.003 0.000 0.193 180 E C 0.399 177.021 176.600 0.037 0.000 1.049 180 E CA 0.036 56.458 56.400 0.038 0.000 0.870 180 E CB -0.437 29.282 29.700 0.031 0.000 0.944 180 E HN 0.275 nan 8.360 nan 0.000 0.492 181 D N 1.517 121.960 120.400 0.072 0.000 2.372 181 D HA -0.011 4.627 4.640 -0.003 0.000 0.243 181 D C -1.072 175.223 176.300 -0.008 0.000 1.121 181 D CA -1.427 52.612 54.000 0.065 0.000 0.898 181 D CB 0.856 41.800 40.800 0.241 0.000 1.202 181 D HN -0.017 nan 8.370 nan 0.000 0.428 182 P HA -0.064 nan 4.420 nan 0.000 0.216 182 P C -0.259 177.004 177.300 -0.062 0.000 1.153 182 P CA 0.834 63.838 63.100 -0.159 0.000 0.848 182 P CB 0.518 32.048 31.700 -0.284 0.000 0.787 183 A N -0.304 122.484 122.820 -0.053 0.000 2.374 183 A HA 0.562 4.881 4.320 -0.003 0.000 0.305 183 A C -0.212 177.618 177.584 0.410 0.000 1.053 183 A CA -0.841 51.319 52.037 0.205 0.000 0.726 183 A CB 0.737 19.877 19.000 0.233 0.000 1.229 183 A HN -0.030 nan 8.150 nan 0.000 0.431 184 I N 2.882 123.666 120.570 0.356 0.000 2.664 184 I HA -0.019 4.149 4.170 -0.003 0.000 0.284 184 I C 0.087 176.422 176.117 0.364 0.000 1.154 184 I CA 0.292 61.806 61.300 0.358 0.000 1.402 184 I CB 0.224 38.375 38.000 0.250 0.000 1.395 184 I HN 0.511 nan 8.210 nan 0.000 0.545 185 L N 7.823 129.236 121.223 0.317 0.000 2.455 185 L HA 0.184 4.522 4.340 -0.003 0.000 0.272 185 L C 0.483 177.368 176.870 0.026 0.000 1.174 185 L CA 0.329 55.203 54.840 0.057 0.000 0.869 185 L CB 0.009 41.891 42.059 -0.295 0.000 1.130 185 L HN 0.621 nan 8.230 nan 0.000 0.474 186 R N 2.913 123.364 120.500 -0.082 0.000 2.855 186 R HA 0.541 4.879 4.340 -0.003 0.000 0.266 186 R C -1.634 174.459 176.300 -0.345 0.000 1.034 186 R CA -0.942 55.126 56.100 -0.054 0.000 0.944 186 R CB 2.011 32.417 30.300 0.177 0.000 1.219 186 R HN 0.300 nan 8.270 nan 0.000 0.474 187 Y N -0.096 120.317 120.300 0.189 0.000 2.442 187 Y HA 0.329 4.877 4.550 -0.003 0.000 0.344 187 Y C 0.163 176.192 175.900 0.215 0.000 0.976 187 Y CA -0.966 57.292 58.100 0.263 0.000 1.040 187 Y CB 1.809 40.466 38.460 0.328 0.000 1.228 187 Y HN 0.220 nan 8.280 nan 0.000 0.451 188 K N 1.816 122.426 120.400 0.350 0.000 2.326 188 K HA 0.144 4.462 4.320 -0.003 0.000 0.275 188 K C -0.622 175.840 176.600 -0.230 0.000 1.018 188 K CA -0.129 56.116 56.287 -0.071 0.000 0.962 188 K CB 0.571 32.910 32.500 -0.269 0.000 0.953 188 K HN 0.687 nan 8.250 nan 0.000 0.475 189 E N 3.881 123.912 120.200 -0.282 0.000 2.121 189 E HA 0.166 4.514 4.350 -0.003 0.000 0.255 189 E C -1.277 175.094 176.600 -0.382 0.000 0.906 189 E CA -0.440 55.771 56.400 -0.315 0.000 0.745 189 E CB 0.241 29.726 29.700 -0.359 0.000 1.155 189 E HN 0.450 nan 8.360 nan 0.000 0.424 190 W N 5.953 127.121 121.300 -0.221 0.000 2.446 190 W HA 0.174 4.832 4.660 -0.003 0.000 0.316 190 W C -0.112 176.330 176.519 -0.127 0.000 1.376 190 W CA -0.768 56.480 57.345 -0.162 0.000 1.300 190 W CB 0.448 29.761 29.460 -0.244 0.000 1.351 190 W HN 0.349 nan 8.180 nan 0.000 0.530 191 I N 6.130 126.784 120.570 0.141 0.000 2.428 191 I HA 0.276 4.444 4.170 -0.003 0.000 0.296 191 I C -2.028 174.134 176.117 0.076 0.000 0.985 191 I CA -3.314 58.035 61.300 0.082 0.000 1.260 191 I CB 0.911 38.964 38.000 0.088 0.000 1.389 191 I HN 0.069 nan 8.210 nan 0.000 0.484 192 P HA 0.171 nan 4.420 nan 0.000 0.271 192 P C 1.185 178.337 177.300 -0.246 0.000 1.216 192 P CA -0.216 62.797 63.100 -0.144 0.000 0.771 192 P CB 0.887 32.435 31.700 -0.253 0.000 0.864 193 L N 2.742 123.810 121.223 -0.259 0.000 2.129 193 L HA -0.238 4.100 4.340 -0.003 0.000 0.212 193 L C 1.176 177.608 176.870 -0.730 0.000 1.087 193 L CA 1.892 56.515 54.840 -0.363 0.000 0.757 193 L CB -0.206 41.638 42.059 -0.358 0.000 0.896 193 L HN 0.443 nan 8.230 nan 0.000 0.434 194 E N -1.697 117.962 120.200 -0.902 0.000 2.511 194 E HA -0.054 4.294 4.350 -0.003 0.000 0.196 194 E C -0.021 176.282 176.600 -0.495 0.000 1.066 194 E CA 0.360 56.221 56.400 -0.897 0.000 0.871 194 E CB -0.049 29.245 29.700 -0.677 0.000 0.863 194 E HN 0.365 nan 8.360 nan 0.000 0.520 195 H N -0.354 118.628 119.070 -0.148 0.000 2.369 195 H HA 0.209 4.763 4.556 -0.003 0.000 0.228 195 H C -1.871 173.449 175.328 -0.014 0.000 1.548 195 H CA -2.901 53.115 56.048 -0.053 0.000 1.275 195 H CB 0.377 30.114 29.762 -0.043 0.000 1.549 195 H HN 0.035 nan 8.280 nan 0.000 0.542 196 P HA -0.181 nan 4.420 nan 0.000 0.214 196 P C 1.584 178.933 177.300 0.081 0.000 1.169 196 P CA 1.931 65.085 63.100 0.090 0.000 0.908 196 P CB 0.324 32.087 31.700 0.106 0.000 0.791 197 T N -0.826 113.775 114.554 0.079 0.000 2.699 197 T HA -0.168 4.180 4.350 -0.003 0.000 0.268 197 T C 1.666 176.402 174.700 0.061 0.000 1.036 197 T CA 1.393 63.528 62.100 0.058 0.000 1.147 197 T CB -0.928 67.967 68.868 0.045 0.000 0.862 197 T HN -0.017 nan 8.240 nan 0.000 0.446 198 I N 0.550 121.166 120.570 0.077 0.000 2.353 198 I HA -0.018 4.150 4.170 -0.003 0.000 0.248 198 I C 2.194 178.377 176.117 0.109 0.000 1.119 198 I CA 0.743 62.090 61.300 0.078 0.000 1.417 198 I CB -0.522 37.521 38.000 0.073 0.000 1.078 198 I HN 0.238 nan 8.210 nan 0.000 0.421 199 I N 0.211 120.845 120.570 0.108 0.000 2.099 199 I HA -0.361 3.808 4.170 -0.003 0.000 0.239 199 I C 2.500 178.668 176.117 0.085 0.000 1.066 199 I CA 1.585 62.950 61.300 0.109 0.000 1.324 199 I CB -0.474 37.572 38.000 0.076 0.000 1.037 199 I HN 0.167 nan 8.210 nan 0.000 0.401 200 K N 0.602 121.038 120.400 0.059 0.000 2.009 200 K HA -0.229 4.090 4.320 -0.003 0.000 0.210 200 K C 1.749 178.369 176.600 0.033 0.000 1.049 200 K CA 2.142 58.450 56.287 0.035 0.000 0.929 200 K CB -0.254 32.265 32.500 0.031 0.000 0.714 200 K HN 0.264 nan 8.250 nan 0.000 0.440 201 D N -0.595 119.837 120.400 0.053 0.000 2.144 201 D HA -0.167 4.471 4.640 -0.003 0.000 0.199 201 D C 1.834 178.186 176.300 0.086 0.000 0.984 201 D CA 1.194 55.227 54.000 0.056 0.000 0.834 201 D CB -0.226 40.606 40.800 0.054 0.000 0.955 201 D HN 0.255 nan 8.370 nan 0.000 0.465 202 H N 0.369 119.446 119.070 0.011 0.000 2.357 202 H HA 0.057 4.611 4.556 -0.003 0.000 0.301 202 H C 1.980 177.312 175.328 0.007 0.000 1.082 202 H CA 1.097 57.149 56.048 0.008 0.000 1.342 202 H CB -0.430 29.333 29.762 0.001 0.000 1.389 202 H HN 0.089 nan 8.280 nan 0.000 0.511 203 L N 0.033 121.140 121.223 -0.194 0.000 2.046 203 L HA -0.166 4.172 4.340 -0.003 0.000 0.208 203 L C 2.582 179.375 176.870 -0.129 0.000 1.077 203 L CA 1.541 56.253 54.840 -0.214 0.000 0.747 203 L CB -0.387 41.612 42.059 -0.101 0.000 0.896 203 L HN 0.214 nan 8.230 nan 0.000 0.432 204 K N 0.267 120.631 120.400 -0.060 0.000 2.032 204 K HA -0.204 4.115 4.320 -0.003 0.000 0.209 204 K C 2.206 178.784 176.600 -0.036 0.000 1.048 204 K CA 1.507 57.774 56.287 -0.033 0.000 0.927 204 K CB -0.073 32.422 32.500 -0.008 0.000 0.712 204 K HN 0.220 nan 8.250 nan 0.000 0.441 205 K N 0.128 120.513 120.400 -0.025 0.000 2.057 205 K HA -0.085 4.233 4.320 -0.003 0.000 0.206 205 K C 2.145 178.734 176.600 -0.018 0.000 1.050 205 K CA 1.172 57.461 56.287 0.002 0.000 0.935 205 K CB -0.092 32.455 32.500 0.079 0.000 0.715 205 K HN 0.128 nan 8.250 nan 0.000 0.439 206 A N 1.661 124.426 122.820 -0.091 0.000 2.015 206 A HA -0.122 4.196 4.320 -0.003 0.000 0.219 206 A C 1.582 179.196 177.584 0.051 0.000 1.163 206 A CA 1.260 53.297 52.037 -0.001 0.000 0.646 206 A CB -0.274 18.627 19.000 -0.165 0.000 0.806 206 A HN 0.265 nan 8.150 nan 0.000 0.448 207 N N -0.068 118.619 118.700 -0.021 0.000 2.467 207 N HA 0.065 4.803 4.740 -0.003 0.000 0.184 207 N C 1.463 176.945 175.510 -0.047 0.000 1.106 207 N CA 0.890 53.931 53.050 -0.014 0.000 0.892 207 N CB 0.019 38.494 38.487 -0.020 0.000 0.969 207 N HN 0.488 nan 8.380 nan 0.000 0.454 208 A N 0.082 122.865 122.820 -0.062 0.000 2.169 208 A HA 0.162 4.480 4.320 -0.003 0.000 0.212 208 A C 1.907 179.396 177.584 -0.158 0.000 1.153 208 A CA 0.333 52.318 52.037 -0.086 0.000 0.756 208 A CB -0.003 18.960 19.000 -0.061 0.000 0.813 208 A HN 0.139 nan 8.150 nan 0.000 0.471 209 I N -2.941 117.490 120.570 -0.232 0.000 3.300 209 I HA 0.181 4.349 4.170 -0.003 0.000 0.279 209 I C 0.214 175.953 176.117 -0.631 0.000 1.172 209 I CA 0.188 61.196 61.300 -0.487 0.000 1.431 209 I CB 0.161 37.738 38.000 -0.705 0.000 1.240 209 I HN 0.189 nan 8.210 nan 0.000 0.453 210 Y N -0.076 120.133 120.300 -0.152 0.000 2.621 210 Y HA 0.481 5.029 4.550 -0.003 0.000 0.334 210 Y C 0.079 175.854 175.900 -0.208 0.000 1.074 210 Y CA -1.059 56.931 58.100 -0.182 0.000 1.149 210 Y CB 0.670 39.074 38.460 -0.094 0.000 1.302 210 Y HN -0.086 nan 8.280 nan 0.000 0.501 211 H N 0.730 119.878 119.070 0.131 0.000 2.552 211 H HA 0.383 4.937 4.556 -0.003 0.000 0.311 211 H C -0.178 175.175 175.328 0.042 0.000 1.071 211 H CA -0.286 55.791 56.048 0.047 0.000 1.307 211 H CB 1.258 31.027 29.762 0.011 0.000 1.416 211 H HN 0.710 nan 8.280 nan 0.000 0.464 212 T N -0.497 114.134 114.554 0.129 0.000 2.916 212 T HA 0.301 4.649 4.350 -0.003 0.000 0.292 212 T C -0.109 174.606 174.700 0.025 0.000 1.064 212 T CA -1.030 61.099 62.100 0.047 0.000 1.011 212 T CB 2.086 70.957 68.868 0.004 0.000 1.152 212 T HN 0.514 nan 8.240 nan 0.000 0.510 213 D N -0.897 119.500 120.400 -0.005 0.000 2.938 213 D HA 0.526 5.164 4.640 -0.003 0.000 0.369 213 D C 0.684 176.967 176.300 -0.028 0.000 1.301 213 D CA -0.116 53.874 54.000 -0.016 0.000 0.805 213 D CB 0.124 40.913 40.800 -0.019 0.000 1.161 213 D HN 1.251 nan 8.370 nan 0.000 0.474 214 G N -0.012 108.772 108.800 -0.027 0.000 2.270 214 G HA2 0.362 4.320 3.960 -0.003 0.000 0.268 214 G HA3 0.362 4.320 3.960 -0.003 0.000 0.268 214 G C -1.806 173.076 174.900 -0.031 0.000 1.312 214 G CA -0.420 44.665 45.100 -0.025 0.000 1.050 214 G HN 0.657 nan 8.290 nan 0.000 0.474 215 L N -2.089 119.124 121.223 -0.016 0.000 2.393 215 L HA 0.942 5.280 4.340 -0.003 0.000 0.260 215 L C -0.429 176.451 176.870 0.016 0.000 1.002 215 L CA -1.236 53.597 54.840 -0.012 0.000 0.818 215 L CB 1.774 43.834 42.059 0.002 0.000 1.369 215 L HN 0.675 nan 8.230 nan 0.000 0.412 216 I N 2.686 123.276 120.570 0.033 0.000 2.562 216 I HA 0.519 4.688 4.170 -0.003 0.000 0.301 216 I C -0.571 175.670 176.117 0.206 0.000 1.003 216 I CA -0.467 60.889 61.300 0.094 0.000 1.127 216 I CB 2.010 40.044 38.000 0.058 0.000 1.304 216 I HN 0.636 nan 8.210 nan 0.000 0.446 217 I N 5.928 126.622 120.570 0.206 0.000 2.439 217 I HA 0.414 4.582 4.170 -0.003 0.000 0.283 217 I C -0.353 175.898 176.117 0.223 0.000 1.023 217 I CA -0.180 61.268 61.300 0.246 0.000 1.100 217 I CB 1.868 40.018 38.000 0.251 0.000 1.238 217 I HN 0.443 nan 8.210 nan 0.000 0.445 218 M N 4.422 124.106 119.600 0.140 0.000 2.535 218 M HA 0.458 4.936 4.480 -0.003 0.000 0.314 218 M C -0.152 176.097 176.300 -0.085 0.000 1.153 218 M CA -0.382 54.870 55.300 -0.079 0.000 0.924 218 M CB 2.205 34.499 32.600 -0.510 0.000 1.710 218 M HN 0.556 nan 8.290 nan 0.000 0.451 219 S N 1.717 117.307 115.700 -0.184 0.000 2.562 219 S HA 0.161 4.629 4.470 -0.003 0.000 0.281 219 S C 0.820 175.195 174.600 -0.376 0.000 1.333 219 S CA -0.591 57.344 58.200 -0.442 0.000 1.052 219 S CB 0.859 63.857 63.200 -0.336 0.000 0.884 219 S HN 0.606 nan 8.310 nan 0.000 0.506 220 V N 4.008 123.691 119.914 -0.385 0.000 2.407 220 V HA -0.032 4.086 4.120 -0.003 0.000 0.245 220 V C 1.699 177.665 176.094 -0.213 0.000 1.041 220 V CA 1.757 63.891 62.300 -0.277 0.000 1.040 220 V CB -0.433 31.247 31.823 -0.238 0.000 0.671 220 V HN 0.797 nan 8.190 nan 0.000 0.455 221 D N -0.742 119.532 120.400 -0.210 0.000 2.262 221 D HA 0.022 4.661 4.640 -0.003 0.000 0.212 221 D C 1.146 177.373 176.300 -0.122 0.000 0.964 221 D CA 0.198 54.112 54.000 -0.144 0.000 0.875 221 D CB 0.052 40.775 40.800 -0.128 0.000 0.996 221 D HN 0.476 nan 8.370 nan 0.000 0.497 222 E N 2.403 122.517 120.200 -0.143 0.000 2.414 222 E HA 0.047 4.395 4.350 -0.003 0.000 0.263 222 E C -2.048 174.500 176.600 -0.087 0.000 1.000 222 E CA -1.445 54.892 56.400 -0.104 0.000 0.914 222 E CB 0.956 30.591 29.700 -0.110 0.000 0.948 222 E HN -0.021 nan 8.360 nan 0.000 0.444 223 P HA -0.065 nan 4.420 nan 0.000 0.274 223 P C -0.451 176.816 177.300 -0.054 0.000 1.264 223 P CA -0.304 62.762 63.100 -0.056 0.000 0.795 223 P CB 0.431 32.093 31.700 -0.063 0.000 1.064 224 V N 1.024 120.920 119.914 -0.031 0.000 2.673 224 V HA -0.008 4.110 4.120 -0.003 0.000 0.303 224 V C 0.835 176.878 176.094 -0.086 0.000 1.046 224 V CA 0.484 62.787 62.300 0.005 0.000 1.126 224 V CB -0.352 31.545 31.823 0.124 0.000 0.934 224 V HN 0.282 nan 8.190 nan 0.000 0.487 225 I N 4.934 125.496 120.570 -0.012 0.000 2.404 225 I HA 0.359 4.527 4.170 -0.003 0.000 0.293 225 I C -0.612 175.600 176.117 0.159 0.000 0.992 225 I CA -0.763 60.519 61.300 -0.031 0.000 1.149 225 I CB 1.504 39.494 38.000 -0.017 0.000 1.315 225 I HN 0.450 nan 8.210 nan 0.000 0.446 226 Y N 3.944 124.228 120.300 -0.026 0.000 2.367 226 Y HA 0.607 5.155 4.550 -0.003 0.000 0.342 226 Y C 1.051 176.906 175.900 -0.076 0.000 0.979 226 Y CA -0.576 57.498 58.100 -0.045 0.000 1.161 226 Y CB 0.763 39.189 38.460 -0.057 0.000 1.155 226 Y HN 0.885 nan 8.280 nan 0.000 0.503 227 G N 2.643 111.482 108.800 0.065 0.000 2.466 227 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.218 227 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.218 227 G C -0.655 174.221 174.900 -0.040 0.000 1.237 227 G CA -1.062 44.028 45.100 -0.017 0.000 0.954 227 G HN 0.619 nan 8.290 nan 0.000 0.580 228 R N 0.983 121.449 120.500 -0.056 0.000 2.484 228 R HA 0.457 4.795 4.340 -0.003 0.000 0.293 228 R C -0.062 176.138 176.300 -0.167 0.000 1.023 228 R CA 0.491 56.495 56.100 -0.160 0.000 1.037 228 R CB 0.112 30.321 30.300 -0.153 0.000 0.951 228 R HN 0.706 nan 8.270 nan 0.000 0.418 229 N N 4.400 122.924 118.700 -0.292 0.000 2.540 229 N HA 0.119 4.857 4.740 -0.003 0.000 0.275 229 N C -0.692 174.625 175.510 -0.322 0.000 1.053 229 N CA -0.520 52.421 53.050 -0.182 0.000 0.876 229 N CB 0.480 38.889 38.487 -0.129 0.000 1.284 229 N HN 0.480 nan 8.380 nan 0.000 0.518 230 F N 1.587 121.487 119.950 -0.083 0.000 2.771 230 F HA 0.122 4.647 4.527 -0.003 0.000 0.299 230 F C 1.618 177.300 175.800 -0.197 0.000 1.177 230 F CA 0.252 58.208 58.000 -0.074 0.000 1.450 230 F CB 0.017 39.026 39.000 0.015 0.000 1.114 230 F HN 0.460 nan 8.300 nan 0.000 0.587 231 N N 0.134 118.714 118.700 -0.201 0.000 2.197 231 N HA 0.118 4.856 4.740 -0.003 0.000 0.228 231 N C -0.628 174.480 175.510 -0.670 0.000 1.212 231 N CA 0.098 52.932 53.050 -0.359 0.000 0.883 231 N CB 0.404 38.899 38.487 0.013 0.000 1.107 231 N HN 0.109 nan 8.380 nan 0.000 0.519 232 L N 1.290 122.092 121.223 -0.700 0.000 2.305 232 L HA 0.512 4.850 4.340 -0.003 0.000 0.284 232 L C -1.284 175.185 176.870 -0.668 0.000 1.013 232 L CA -0.599 53.932 54.840 -0.514 0.000 0.819 232 L CB 0.511 42.410 42.059 -0.267 0.000 1.227 232 L HN -0.121 nan 8.230 nan 0.000 0.417 233 F N 3.965 123.923 119.950 0.014 0.000 2.492 233 F HA 0.515 5.041 4.527 -0.003 0.000 0.327 233 F C 0.151 175.948 175.800 -0.006 0.000 1.079 233 F CA -0.705 57.293 58.000 -0.004 0.000 0.967 233 F CB 1.733 40.725 39.000 -0.014 0.000 1.169 233 F HN 0.325 nan 8.300 nan 0.000 0.472 234 K N 2.503 123.003 120.400 0.166 0.000 2.328 234 K HA 0.832 5.150 4.320 -0.003 0.000 0.246 234 K C -1.933 174.728 176.600 0.102 0.000 0.955 234 K CA -0.864 55.478 56.287 0.093 0.000 0.817 234 K CB 2.877 35.391 32.500 0.024 0.000 1.208 234 K HN 0.766 nan 8.250 nan 0.000 0.432 235 L N 2.279 123.543 121.223 0.067 0.000 2.482 235 L HA 0.402 4.740 4.340 -0.003 0.000 0.269 235 L C -1.481 175.404 176.870 0.024 0.000 0.967 235 L CA -0.622 54.256 54.840 0.063 0.000 0.851 235 L CB 1.704 43.803 42.059 0.067 0.000 1.242 235 L HN 0.811 nan 8.230 nan 0.000 0.404 236 K N 6.374 126.777 120.400 0.005 0.000 2.606 236 K HA 0.290 4.608 4.320 -0.003 0.000 0.196 236 K C -1.757 174.809 176.600 -0.056 0.000 1.048 236 K CA -1.384 54.881 56.287 -0.038 0.000 1.017 236 K CB 1.141 33.599 32.500 -0.070 0.000 1.413 236 K HN 0.419 nan 8.250 nan 0.000 0.568 237 P HA -0.143 nan 4.420 nan 0.000 0.220 237 P C 0.712 177.992 177.300 -0.034 0.000 1.148 237 P CA 1.160 64.254 63.100 -0.008 0.000 0.803 237 P CB 0.415 32.121 31.700 0.009 0.000 0.782 238 G N -0.545 108.222 108.800 -0.054 0.000 3.651 238 G HA2 0.210 4.168 3.960 -0.003 0.000 0.279 238 G HA3 0.210 4.168 3.960 -0.003 0.000 0.279 238 G C 0.273 175.111 174.900 -0.105 0.000 1.024 238 G CA 0.088 45.151 45.100 -0.062 0.000 0.813 238 G HN 0.385 nan 8.290 nan 0.000 0.518 239 T N -2.837 111.629 114.554 -0.146 0.000 2.949 239 T HA 0.499 4.847 4.350 -0.003 0.000 0.287 239 T C -0.113 174.418 174.700 -0.281 0.000 1.034 239 T CA -0.734 61.265 62.100 -0.170 0.000 1.018 239 T CB 1.524 70.327 68.868 -0.110 0.000 1.135 239 T HN 0.169 nan 8.240 nan 0.000 0.532 240 H N 0.476 119.521 119.070 -0.043 0.000 2.929 240 H HA 0.118 4.672 4.556 -0.003 0.000 0.358 240 H C 0.543 175.813 175.328 -0.096 0.000 1.111 240 H CA 0.550 56.602 56.048 0.007 0.000 1.409 240 H CB 0.164 29.975 29.762 0.082 0.000 1.373 240 H HN 0.477 nan 8.280 nan 0.000 0.610 241 H N 1.769 120.964 119.070 0.208 0.000 2.864 241 H HA 0.110 4.665 4.556 -0.003 0.000 0.281 241 H C 0.333 175.847 175.328 0.310 0.000 1.093 241 H CA -0.080 56.078 56.048 0.184 0.000 1.453 241 H CB 0.353 30.180 29.762 0.108 0.000 1.462 241 H HN 0.640 nan 8.280 nan 0.000 0.480 242 T N 1.700 116.414 114.554 0.268 0.000 2.945 242 T HA 0.591 4.939 4.350 -0.003 0.000 0.286 242 T C 0.041 174.842 174.700 0.169 0.000 1.025 242 T CA -0.848 61.420 62.100 0.280 0.000 1.039 242 T CB 1.572 70.529 68.868 0.149 0.000 1.068 242 T HN 0.248 nan 8.240 nan 0.000 0.497 243 I N 1.153 121.731 120.570 0.014 0.000 2.828 243 I HA 0.432 4.600 4.170 -0.003 0.000 0.302 243 I C -1.012 174.802 176.117 -0.506 0.000 1.101 243 I CA -0.862 60.233 61.300 -0.342 0.000 1.031 243 I CB 2.383 39.998 38.000 -0.642 0.000 1.231 243 I HN 0.768 nan 8.210 nan 0.000 0.427 244 D N 4.460 124.568 120.400 -0.488 0.000 2.303 244 D HA 0.490 5.128 4.640 -0.003 0.000 0.236 244 D C -0.846 175.171 176.300 -0.472 0.000 1.068 244 D CA 0.060 53.853 54.000 -0.346 0.000 0.830 244 D CB 1.496 42.187 40.800 -0.181 0.000 1.109 244 D HN 0.051 nan 8.370 nan 0.000 0.496 245 F N 0.899 120.772 119.950 -0.130 0.000 2.507 245 F HA 0.437 4.962 4.527 -0.003 0.000 0.327 245 F C 0.611 176.354 175.800 -0.095 0.000 1.068 245 F CA -1.168 56.738 58.000 -0.156 0.000 0.965 245 F CB 1.667 40.520 39.000 -0.244 0.000 1.192 245 F HN 0.160 nan 8.300 nan 0.000 0.476 246 I N 4.040 124.681 120.570 0.118 0.000 2.342 246 I HA 0.294 4.462 4.170 -0.003 0.000 0.291 246 I C -0.522 175.622 176.117 0.045 0.000 1.010 246 I CA -0.631 60.712 61.300 0.071 0.000 1.308 246 I CB 0.338 38.375 38.000 0.061 0.000 1.400 246 I HN 0.295 nan 8.210 nan 0.000 0.488 247 I N 8.572 129.161 120.570 0.032 0.000 2.581 247 I HA -0.028 4.140 4.170 -0.003 0.000 0.285 247 I C 0.887 177.011 176.117 0.010 0.000 1.129 247 I CA 0.766 62.064 61.300 -0.003 0.000 1.397 247 I CB 0.831 38.855 38.000 0.040 0.000 1.399 247 I HN 0.812 nan 8.210 nan 0.000 0.537 248 M N 3.655 123.247 119.600 -0.014 0.000 2.382 248 M HA 0.064 4.542 4.480 -0.003 0.000 0.247 248 M C 0.397 176.700 176.300 0.006 0.000 1.104 248 M CA 0.334 55.632 55.300 -0.004 0.000 1.030 248 M CB 0.381 32.967 32.600 -0.023 0.000 1.424 248 M HN 0.641 nan 8.290 nan 0.000 0.486 249 S N 0.201 115.910 115.700 0.014 0.000 2.542 249 S HA 0.154 4.622 4.470 -0.003 0.000 0.276 249 S C 0.675 175.318 174.600 0.071 0.000 1.148 249 S CA -0.716 57.506 58.200 0.036 0.000 0.886 249 S CB 1.109 64.322 63.200 0.022 0.000 1.109 249 S HN 0.405 nan 8.310 nan 0.000 0.458 250 E N 3.189 123.449 120.200 0.100 0.000 2.277 250 E HA -0.314 4.034 4.350 -0.003 0.000 0.216 250 E C 0.903 177.645 176.600 0.235 0.000 1.068 250 E CA 2.592 59.088 56.400 0.160 0.000 0.866 250 E CB -1.256 28.526 29.700 0.138 0.000 0.749 250 E HN 0.888 nan 8.360 nan 0.000 0.465 251 D N -0.081 120.424 120.400 0.175 0.000 2.371 251 D HA 0.075 4.713 4.640 -0.003 0.000 0.221 251 D C 1.372 177.631 176.300 -0.069 0.000 0.986 251 D CA 1.175 55.201 54.000 0.042 0.000 0.899 251 D CB -0.191 40.641 40.800 0.053 0.000 0.902 251 D HN 0.479 nan 8.370 nan 0.000 0.530 252 G N -0.891 107.929 108.800 0.032 0.000 2.134 252 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.209 252 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.209 252 G C 0.206 174.975 174.900 -0.218 0.000 0.993 252 G CA 0.021 45.050 45.100 -0.119 0.000 0.669 252 G HN 0.403 nan 8.290 nan 0.000 0.519 253 T N 1.946 116.420 114.554 -0.133 0.000 2.867 253 T HA 0.431 4.779 4.350 -0.003 0.000 0.297 253 T C 1.140 175.724 174.700 -0.194 0.000 0.989 253 T CA 0.711 62.722 62.100 -0.148 0.000 1.159 253 T CB 0.525 69.341 68.868 -0.088 0.000 0.928 253 T HN 0.750 nan 8.240 nan 0.000 0.538 254 I N 0.877 121.269 120.570 -0.297 0.000 2.353 254 I HA 0.746 4.914 4.170 -0.003 0.000 0.293 254 I C 0.629 176.615 176.117 -0.219 0.000 0.992 254 I CA -0.971 60.124 61.300 -0.341 0.000 1.268 254 I CB 1.086 38.610 38.000 -0.793 0.000 1.387 254 I HN 0.567 nan 8.210 nan 0.000 0.478 255 G N 6.270 115.044 108.800 -0.043 0.000 2.417 255 G HA2 0.629 4.587 3.960 -0.003 0.000 0.334 255 G HA3 0.629 4.587 3.960 -0.003 0.000 0.334 255 G C -0.732 174.224 174.900 0.094 0.000 1.150 255 G CA -0.616 44.480 45.100 -0.007 0.000 0.923 255 G HN 0.491 nan 8.290 nan 0.000 0.485 256 I N 0.566 121.140 120.570 0.006 0.000 2.607 256 I HA 0.460 4.628 4.170 -0.003 0.000 0.305 256 I C -0.738 175.403 176.117 0.040 0.000 0.995 256 I CA -1.093 60.199 61.300 -0.014 0.000 1.148 256 I CB 1.874 39.786 38.000 -0.146 0.000 1.323 256 I HN 0.397 nan 8.210 nan 0.000 0.461 257 F N 3.747 123.659 119.950 -0.064 0.000 2.396 257 F HA 0.248 4.773 4.527 -0.003 0.000 0.343 257 F C -0.027 175.759 175.800 -0.023 0.000 1.104 257 F CA -0.304 57.669 58.000 -0.046 0.000 1.161 257 F CB 0.765 39.735 39.000 -0.050 0.000 1.146 257 F HN 0.420 nan 8.300 nan 0.000 0.522 258 D N 7.252 127.252 120.400 -0.667 0.000 2.440 258 D HA 0.385 5.023 4.640 -0.003 0.000 0.239 258 D C -2.204 173.749 176.300 -0.578 0.000 1.084 258 D CA -2.139 51.610 54.000 -0.417 0.000 0.843 258 D CB 2.074 42.721 40.800 -0.254 0.000 1.097 258 D HN 0.165 nan 8.370 nan 0.000 0.531 259 P HA -0.142 nan 4.420 nan 0.000 0.213 259 P C 0.883 178.188 177.300 0.009 0.000 1.170 259 P CA 0.979 64.150 63.100 0.118 0.000 0.898 259 P CB 0.054 31.894 31.700 0.234 0.000 0.787 260 N N -0.288 118.413 118.700 0.001 0.000 2.635 260 N HA -0.111 4.628 4.740 -0.003 0.000 0.191 260 N C 1.121 176.609 175.510 -0.036 0.000 1.155 260 N CA 1.047 54.097 53.050 -0.001 0.000 0.927 260 N CB -0.715 37.777 38.487 0.008 0.000 0.976 260 N HN 0.300 nan 8.380 nan 0.000 0.448 261 L N -1.144 120.020 121.223 -0.099 0.000 2.840 261 L HA 0.280 4.618 4.340 -0.003 0.000 0.249 261 L C 0.531 177.313 176.870 -0.148 0.000 1.119 261 L CA -0.401 54.370 54.840 -0.114 0.000 0.930 261 L CB 0.244 42.215 42.059 -0.147 0.000 1.295 261 L HN -0.112 nan 8.230 nan 0.000 0.534 262 R N 2.430 122.805 120.500 -0.208 0.000 3.405 262 R HA -0.179 4.159 4.340 -0.003 0.000 0.258 262 R C -0.510 175.579 176.300 -0.353 0.000 1.030 262 R CA 1.035 57.000 56.100 -0.224 0.000 0.691 262 R CB -1.392 28.897 30.300 -0.018 0.000 1.093 262 R HN 0.634 nan 8.270 nan 0.000 0.448 263 K N -1.067 118.942 120.400 -0.652 0.000 2.579 263 K HA 0.352 4.671 4.320 -0.003 0.000 0.284 263 K C -0.926 175.343 176.600 -0.551 0.000 0.990 263 K CA -1.038 54.974 56.287 -0.459 0.000 0.880 263 K CB 1.127 33.498 32.500 -0.213 0.000 1.488 263 K HN -0.126 nan 8.250 nan 0.000 0.425 264 N N 0.535 119.075 118.700 -0.267 0.000 2.498 264 N HA 0.370 5.108 4.740 -0.003 0.000 0.287 264 N C -1.199 174.238 175.510 -0.122 0.000 1.097 264 N CA -0.425 52.534 53.050 -0.152 0.000 0.973 264 N CB 1.847 40.325 38.487 -0.015 0.000 1.153 264 N HN 0.325 nan 8.380 nan 0.000 0.472 265 V N 3.729 123.581 119.914 -0.104 0.000 2.525 265 V HA 0.334 4.452 4.120 -0.003 0.000 0.299 265 V C -2.146 173.896 176.094 -0.086 0.000 1.034 265 V CA -1.599 60.646 62.300 -0.091 0.000 0.863 265 V CB 2.473 34.239 31.823 -0.096 0.000 0.999 265 V HN 0.578 nan 8.190 nan 0.000 0.423 266 P HA 0.164 nan 4.420 nan 0.000 0.271 266 P C -0.097 177.132 177.300 -0.118 0.000 1.216 266 P CA 0.268 63.310 63.100 -0.097 0.000 0.776 266 P CB 2.264 33.919 31.700 -0.074 0.000 0.881 267 V N 1.167 120.975 119.914 -0.177 0.000 3.432 267 V HA 0.425 4.543 4.120 -0.003 0.000 0.290 267 V C 0.464 176.479 176.094 -0.132 0.000 1.591 267 V CA 0.775 62.958 62.300 -0.195 0.000 1.069 267 V CB 0.526 32.095 31.823 -0.423 0.000 0.892 267 V HN 0.980 nan 8.190 nan 0.000 0.436 268 G N 0.061 108.759 108.800 -0.170 0.000 2.322 268 G HA2 0.432 4.390 3.960 -0.003 0.000 0.295 268 G HA3 0.432 4.390 3.960 -0.003 0.000 0.295 268 G C -1.810 172.979 174.900 -0.185 0.000 1.369 268 G CA -0.519 44.502 45.100 -0.132 0.000 0.821 268 G HN -0.006 nan 8.290 nan 0.000 0.536 269 K N 0.552 120.866 120.400 -0.144 0.000 2.619 269 K HA 0.440 4.758 4.320 -0.003 0.000 0.251 269 K C -0.784 175.726 176.600 -0.150 0.000 0.987 269 K CA -0.672 55.523 56.287 -0.154 0.000 0.844 269 K CB 1.504 33.948 32.500 -0.094 0.000 1.237 269 K HN 0.478 nan 8.250 nan 0.000 0.447 270 L N 2.376 123.452 121.223 -0.246 0.000 2.417 270 L HA 0.149 4.487 4.340 -0.003 0.000 0.268 270 L C 0.352 177.169 176.870 -0.088 0.000 1.158 270 L CA -0.304 54.396 54.840 -0.234 0.000 0.819 270 L CB 0.628 42.317 42.059 -0.616 0.000 1.112 270 L HN 0.653 nan 8.230 nan 0.000 0.458 271 D N 1.321 121.720 120.400 -0.002 0.000 2.351 271 D HA 0.508 5.146 4.640 -0.003 0.000 0.251 271 D C 0.267 176.595 176.300 0.047 0.000 1.137 271 D CA 1.148 55.145 54.000 -0.004 0.000 0.879 271 D CB 1.000 41.799 40.800 -0.002 0.000 1.181 271 D HN 0.713 nan 8.370 nan 0.000 0.448 272 G N 1.787 110.476 108.800 -0.186 0.000 2.483 272 G HA2 -0.066 3.892 3.960 -0.003 0.000 0.521 272 G HA3 -0.066 3.892 3.960 -0.003 0.000 0.521 272 G C -1.531 172.912 174.900 -0.762 0.000 1.278 272 G CA -0.789 44.086 45.100 -0.374 0.000 0.965 272 G HN 0.405 nan 8.290 nan 0.000 0.504 273 Y N -0.877 119.257 120.300 -0.277 0.000 2.485 273 Y HA 0.819 5.367 4.550 -0.003 0.000 0.345 273 Y C 0.095 175.713 175.900 -0.469 0.000 0.998 273 Y CA -0.578 57.423 58.100 -0.166 0.000 1.059 273 Y CB 2.180 40.575 38.460 -0.108 0.000 1.234 273 Y HN 0.702 nan 8.280 nan 0.000 0.461 274 Y N -0.727 119.584 120.300 0.019 0.000 2.689 274 Y HA 0.326 4.874 4.550 -0.003 0.000 0.333 274 Y C -0.844 175.067 175.900 0.018 0.000 1.190 274 Y CA -1.755 56.328 58.100 -0.028 0.000 1.063 274 Y CB 1.450 39.862 38.460 -0.079 0.000 1.294 274 Y HN 0.458 nan 8.280 nan 0.000 0.466 275 N N 1.110 119.912 118.700 0.172 0.000 2.420 275 N HA 0.181 4.920 4.740 -0.003 0.000 0.249 275 N C -0.937 174.642 175.510 0.113 0.000 1.033 275 N CA -0.664 52.455 53.050 0.114 0.000 0.944 275 N CB 0.679 39.220 38.487 0.090 0.000 1.113 275 N HN 0.322 nan 8.380 nan 0.000 0.502 276 K N 1.966 122.422 120.400 0.092 0.000 2.473 276 K HA -0.078 4.240 4.320 -0.003 0.000 0.277 276 K C 1.007 177.643 176.600 0.060 0.000 1.052 276 K CA 1.132 57.460 56.287 0.069 0.000 1.114 276 K CB -0.061 32.473 32.500 0.056 0.000 0.869 276 K HN 0.823 nan 8.250 nan 0.000 0.481 277 G N 2.310 111.144 108.800 0.055 0.000 2.349 277 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.213 277 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.213 277 G C -0.125 174.810 174.900 0.059 0.000 1.044 277 G CA 0.038 45.168 45.100 0.050 0.000 0.633 277 G HN 0.644 nan 8.290 nan 0.000 0.506 278 S N 1.099 116.847 115.700 0.079 0.000 2.558 278 S HA 0.406 4.874 4.470 -0.003 0.000 0.293 278 S C 0.304 174.957 174.600 0.089 0.000 1.292 278 S CA 0.289 58.546 58.200 0.095 0.000 1.063 278 S CB 0.917 64.201 63.200 0.141 0.000 0.831 278 S HN 0.455 nan 8.310 nan 0.000 0.499 279 I N 3.314 123.928 120.570 0.072 0.000 2.342 279 I HA 0.305 4.473 4.170 -0.003 0.000 0.291 279 I C 0.001 176.166 176.117 0.079 0.000 1.010 279 I CA -0.177 61.154 61.300 0.053 0.000 1.308 279 I CB 1.046 39.050 38.000 0.006 0.000 1.400 279 I HN 0.423 nan 8.210 nan 0.000 0.488 280 V N 2.583 122.554 119.914 0.095 0.000 2.588 280 V HA 0.558 4.677 4.120 -0.003 0.000 0.304 280 V C -0.368 175.752 176.094 0.043 0.000 1.042 280 V CA -0.843 61.530 62.300 0.121 0.000 0.877 280 V CB 1.644 33.652 31.823 0.308 0.000 0.996 280 V HN 0.792 nan 8.190 nan 0.000 0.425 281 E N 3.263 123.423 120.200 -0.067 0.000 2.129 281 E HA 0.427 4.776 4.350 -0.003 0.000 0.283 281 E C -0.954 175.625 176.600 -0.034 0.000 1.080 281 E CA -0.361 55.998 56.400 -0.067 0.000 0.867 281 E CB 0.744 30.386 29.700 -0.097 0.000 1.056 281 E HN 0.941 nan 8.360 nan 0.000 0.404 282 C N 3.371 122.758 119.300 0.146 0.000 2.529 282 C HA 0.825 5.284 4.460 -0.003 0.000 0.329 282 C C 0.481 175.751 174.990 0.467 0.000 1.194 282 C CA -0.655 58.544 59.018 0.303 0.000 1.779 282 C CB 1.179 29.192 27.740 0.455 0.000 2.322 282 C HN 0.847 nan 8.230 nan 0.000 0.500 283 G N 0.035 109.108 108.800 0.455 0.000 2.482 283 G HA2 0.590 4.548 3.960 -0.003 0.000 0.317 283 G HA3 0.590 4.548 3.960 -0.003 0.000 0.317 283 G C -1.174 174.011 174.900 0.475 0.000 1.241 283 G CA -0.332 45.059 45.100 0.486 0.000 0.967 283 G HN 0.648 nan 8.290 nan 0.000 0.482 284 F N 2.782 122.801 119.950 0.114 0.000 2.494 284 F HA 0.507 5.032 4.527 -0.003 0.000 0.351 284 F C 0.647 176.407 175.800 -0.066 0.000 1.205 284 F CA -0.448 57.339 58.000 -0.354 0.000 1.125 284 F CB 0.211 38.863 39.000 -0.580 0.000 1.268 284 F HN 0.502 nan 8.300 nan 0.000 0.593 285 A N 4.731 127.398 122.820 -0.255 0.000 2.303 285 A HA 0.368 4.687 4.320 -0.003 0.000 0.320 285 A C 0.031 177.374 177.584 -0.401 0.000 1.192 285 A CA -0.608 51.341 52.037 -0.147 0.000 0.821 285 A CB 0.298 19.267 19.000 -0.051 0.000 1.188 285 A HN 0.791 nan 8.150 nan 0.000 0.492 286 D N 2.019 122.253 120.400 -0.278 0.000 2.686 286 D HA -0.255 4.383 4.640 -0.003 0.000 0.235 286 D C 1.123 177.188 176.300 -0.391 0.000 1.160 286 D CA 1.905 55.760 54.000 -0.243 0.000 0.645 286 D CB -1.291 39.429 40.800 -0.133 0.000 1.039 286 D HN 1.851 nan 8.370 nan 0.000 0.423 287 G N -1.291 107.071 108.800 -0.731 0.000 2.267 287 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.257 287 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.257 287 G C 0.515 174.907 174.900 -0.847 0.000 0.998 287 G CA 0.908 45.584 45.100 -0.706 0.000 0.620 287 G HN 0.652 nan 8.290 nan 0.000 0.529 288 T N -0.928 113.144 114.554 -0.804 0.000 2.927 288 T HA 0.568 4.916 4.350 -0.003 0.000 0.286 288 T C -1.098 173.227 174.700 -0.624 0.000 1.040 288 T CA -0.548 61.228 62.100 -0.540 0.000 1.010 288 T CB 0.794 69.518 68.868 -0.241 0.000 1.177 288 T HN 0.284 nan 8.240 nan 0.000 0.546 289 W N 2.628 123.870 121.300 -0.096 0.000 2.335 289 W HA 0.473 5.131 4.660 -0.003 0.000 0.306 289 W C 0.401 176.909 176.519 -0.019 0.000 1.216 289 W CA -0.515 56.832 57.345 0.004 0.000 1.237 289 W CB 0.548 30.000 29.460 -0.013 0.000 1.243 289 W HN 0.331 nan 8.180 nan 0.000 0.493 290 K N 4.970 125.516 120.400 0.244 0.000 2.293 290 K HA 0.160 4.478 4.320 -0.003 0.000 0.267 290 K C -0.813 175.912 176.600 0.209 0.000 1.010 290 K CA -0.882 55.488 56.287 0.139 0.000 0.875 290 K CB 0.568 33.067 32.500 -0.002 0.000 1.106 290 K HN 0.504 nan 8.250 nan 0.000 0.450 291 Y N 6.496 126.845 120.300 0.082 0.000 2.729 291 Y HA -0.105 4.443 4.550 -0.003 0.000 0.331 291 Y C 0.602 176.537 175.900 0.058 0.000 1.208 291 Y CA 0.277 58.431 58.100 0.090 0.000 1.521 291 Y CB 0.413 38.959 38.460 0.143 0.000 1.233 291 Y HN 0.585 nan 8.280 nan 0.000 0.539 292 I N 3.960 124.298 120.570 -0.386 0.000 2.726 292 I HA 0.006 4.175 4.170 -0.003 0.000 0.243 292 I C 0.269 176.045 176.117 -0.568 0.000 1.082 292 I CA 0.893 62.000 61.300 -0.321 0.000 1.447 292 I CB -0.733 37.156 38.000 -0.185 0.000 1.250 292 I HN 0.725 nan 8.210 nan 0.000 0.453 293 Q N 0.035 119.351 119.800 -0.806 0.000 2.633 293 Q HA 0.525 4.863 4.340 -0.003 0.000 0.289 293 Q C -0.531 175.216 176.000 -0.422 0.000 0.940 293 Q CA -0.852 54.608 55.803 -0.573 0.000 0.785 293 Q CB 1.570 30.189 28.738 -0.199 0.000 1.467 293 Q HN 0.110 nan 8.270 nan 0.000 0.401 294 G N 0.873 109.635 108.800 -0.064 0.000 2.539 294 G HA2 0.482 4.440 3.960 -0.003 0.000 0.258 294 G HA3 0.482 4.440 3.960 -0.003 0.000 0.258 294 G C -0.600 174.309 174.900 0.016 0.000 1.202 294 G CA -0.552 44.594 45.100 0.077 0.000 0.851 294 G HN 0.316 nan 8.290 nan 0.000 0.556 295 R N 0.858 121.374 120.500 0.026 0.000 2.422 295 R HA 0.241 4.579 4.340 -0.003 0.000 0.307 295 R C 0.732 177.044 176.300 0.020 0.000 1.004 295 R CA -0.431 55.670 56.100 0.002 0.000 0.882 295 R CB 1.339 31.624 30.300 -0.025 0.000 1.164 295 R HN 0.622 nan 8.270 nan 0.000 0.489 296 S N 0.312 116.031 115.700 0.032 0.000 2.478 296 S HA -0.108 4.360 4.470 -0.003 0.000 0.222 296 S C 1.145 175.768 174.600 0.038 0.000 1.008 296 S CA 0.481 58.709 58.200 0.047 0.000 0.928 296 S CB 0.091 63.335 63.200 0.075 0.000 0.781 296 S HN 0.612 nan 8.310 nan 0.000 0.518 297 D N 1.594 121.998 120.400 0.007 0.000 2.269 297 D HA -0.039 4.599 4.640 -0.003 0.000 0.208 297 D C 0.532 176.804 176.300 -0.047 0.000 0.963 297 D CA 0.636 54.616 54.000 -0.033 0.000 0.864 297 D CB -0.003 40.723 40.800 -0.124 0.000 0.936 297 D HN 0.345 nan 8.370 nan 0.000 0.505 298 K N -0.175 120.199 120.400 -0.043 0.000 2.168 298 K HA 0.318 4.636 4.320 -0.003 0.000 0.239 298 K C 0.482 177.060 176.600 -0.037 0.000 0.999 298 K CA -0.530 55.724 56.287 -0.054 0.000 0.900 298 K CB 1.695 34.154 32.500 -0.069 0.000 1.111 298 K HN -0.085 nan 8.250 nan 0.000 0.452 299 N N 0.054 118.720 118.700 -0.056 0.000 2.011 299 N HA -0.029 4.709 4.740 -0.003 0.000 0.228 299 N C -1.019 174.445 175.510 -0.077 0.000 1.378 299 N CA 0.167 53.188 53.050 -0.048 0.000 0.852 299 N CB 1.089 39.547 38.487 -0.049 0.000 1.111 299 N HN 0.496 nan 8.380 nan 0.000 0.497 300 Q N 0.915 120.647 119.800 -0.114 0.000 2.353 300 Q HA 0.587 4.925 4.340 -0.003 0.000 0.275 300 Q C -1.598 174.315 176.000 -0.145 0.000 1.029 300 Q CA -0.626 55.067 55.803 -0.183 0.000 0.848 300 Q CB 2.435 30.963 28.738 -0.349 0.000 1.390 300 Q HN 0.191 nan 8.270 nan 0.000 0.401 301 A N 2.721 125.485 122.820 -0.094 0.000 2.272 301 A HA 0.448 4.766 4.320 -0.003 0.000 0.275 301 A C -0.108 177.414 177.584 -0.104 0.000 1.096 301 A CA -0.479 51.507 52.037 -0.086 0.000 0.822 301 A CB 0.271 19.263 19.000 -0.013 0.000 1.088 301 A HN 0.838 nan 8.150 nan 0.000 0.495 302 N N 0.910 119.521 118.700 -0.149 0.000 2.307 302 N HA 0.043 4.781 4.740 -0.003 0.000 0.230 302 N C -0.427 175.088 175.510 0.009 0.000 1.297 302 N CA 0.283 53.270 53.050 -0.106 0.000 0.884 302 N CB 0.148 38.537 38.487 -0.164 0.000 1.115 302 N HN 0.562 nan 8.380 nan 0.000 0.436 303 D N 0.552 120.991 120.400 0.065 0.000 2.312 303 D HA 0.149 4.787 4.640 -0.003 0.000 0.248 303 D C 1.350 177.734 176.300 0.141 0.000 1.086 303 D CA -0.426 53.672 54.000 0.162 0.000 0.948 303 D CB 1.025 41.931 40.800 0.176 0.000 1.162 303 D HN 0.305 nan 8.370 nan 0.000 0.446 304 R N -0.066 120.522 120.500 0.147 0.000 2.191 304 R HA -0.222 4.116 4.340 -0.003 0.000 0.248 304 R C 1.806 178.227 176.300 0.201 0.000 1.127 304 R CA 1.380 57.581 56.100 0.168 0.000 0.943 304 R CB -0.408 29.965 30.300 0.122 0.000 0.891 304 R HN 0.291 nan 8.270 nan 0.000 0.439 305 L N 0.740 122.062 121.223 0.165 0.000 2.201 305 L HA -0.093 4.245 4.340 -0.003 0.000 0.212 305 L C 1.865 178.820 176.870 0.141 0.000 1.105 305 L CA 1.865 56.798 54.840 0.155 0.000 0.775 305 L CB -0.843 41.322 42.059 0.176 0.000 0.913 305 L HN 0.200 nan 8.230 nan 0.000 0.440 306 T N -1.685 112.945 114.554 0.127 0.000 2.770 306 T HA -0.207 4.141 4.350 -0.003 0.000 0.263 306 T C 1.649 176.400 174.700 0.085 0.000 1.039 306 T CA 1.464 63.612 62.100 0.080 0.000 1.142 306 T CB -0.511 68.375 68.868 0.031 0.000 0.868 306 T HN 0.356 nan 8.240 nan 0.000 0.435 307 Y N 2.422 122.730 120.300 0.013 0.000 2.069 307 Y HA -0.225 4.323 4.550 -0.003 0.000 0.278 307 Y C 2.124 178.084 175.900 0.099 0.000 1.175 307 Y CA 1.654 59.782 58.100 0.047 0.000 1.134 307 Y CB -0.472 38.016 38.460 0.047 0.000 0.965 307 Y HN 0.305 nan 8.280 nan 0.000 0.498 308 E N -0.488 119.712 120.200 0.000 0.000 2.463 308 E HA -0.145 4.203 4.350 -0.003 0.000 0.201 308 E C 1.530 178.078 176.600 -0.086 0.000 1.045 308 E CA 0.678 57.037 56.400 -0.068 0.000 0.872 308 E CB 0.025 29.759 29.700 0.056 0.000 0.797 308 E HN 0.315 nan 8.360 nan 0.000 0.538 309 K N -0.332 120.034 120.400 -0.056 0.000 2.353 309 K HA 0.106 4.424 4.320 -0.003 0.000 0.195 309 K C 1.665 178.209 176.600 -0.094 0.000 1.031 309 K CA 0.326 56.583 56.287 -0.051 0.000 1.079 309 K CB 0.378 32.885 32.500 0.011 0.000 0.857 309 K HN 0.031 nan 8.250 nan 0.000 0.535 310 T N 2.278 116.755 114.554 -0.129 0.000 2.684 310 T HA -0.090 4.258 4.350 -0.003 0.000 0.267 310 T C 1.878 176.405 174.700 -0.289 0.000 1.036 310 T CA 1.109 63.130 62.100 -0.132 0.000 1.148 310 T CB -0.083 68.749 68.868 -0.060 0.000 0.863 310 T HN 0.137 nan 8.240 nan 0.000 0.436 311 L N 0.191 121.202 121.223 -0.354 0.000 2.217 311 L HA 0.048 4.387 4.340 -0.003 0.000 0.211 311 L C 2.437 179.147 176.870 -0.267 0.000 1.107 311 L CA 0.486 55.092 54.840 -0.391 0.000 0.783 311 L CB -0.586 41.255 42.059 -0.363 0.000 0.919 311 L HN 0.223 nan 8.230 nan 0.000 0.442 312 L N 0.442 121.549 121.223 -0.193 0.000 2.017 312 L HA -0.205 4.133 4.340 -0.003 0.000 0.208 312 L C 1.996 178.768 176.870 -0.162 0.000 1.073 312 L CA 1.967 56.718 54.840 -0.147 0.000 0.745 312 L CB -0.733 41.266 42.059 -0.101 0.000 0.894 312 L HN 0.243 nan 8.230 nan 0.000 0.432 313 N N -0.466 118.138 118.700 -0.160 0.000 2.104 313 N HA -0.222 4.517 4.740 -0.003 0.000 0.190 313 N C 1.863 177.172 175.510 -0.336 0.000 1.024 313 N CA 1.756 54.713 53.050 -0.155 0.000 0.853 313 N CB -0.290 38.170 38.487 -0.045 0.000 1.008 313 N HN 0.412 nan 8.380 nan 0.000 0.424 314 I N 1.220 121.483 120.570 -0.511 0.000 2.353 314 I HA -0.170 3.998 4.170 -0.003 0.000 0.248 314 I C 2.169 178.126 176.117 -0.267 0.000 1.119 314 I CA 0.917 61.890 61.300 -0.544 0.000 1.417 314 I CB -0.240 37.449 38.000 -0.519 0.000 1.078 314 I HN 0.152 nan 8.210 nan 0.000 0.421 315 E N 1.280 121.354 120.200 -0.209 0.000 2.012 315 E HA -0.164 4.184 4.350 -0.003 0.000 0.197 315 E C 0.544 177.074 176.600 -0.117 0.000 1.007 315 E CA 0.990 57.307 56.400 -0.139 0.000 0.816 315 E CB -0.268 29.358 29.700 -0.123 0.000 0.762 315 E HN 0.548 nan 8.360 nan 0.000 0.451 316 E N 1.685 121.810 120.200 -0.125 0.000 2.299 316 E HA 0.072 4.421 4.350 -0.003 0.000 0.272 316 E C -0.143 176.405 176.600 -0.086 0.000 1.043 316 E CA -0.035 56.295 56.400 -0.116 0.000 0.895 316 E CB 0.273 29.886 29.700 -0.145 0.000 1.011 316 E HN 0.123 nan 8.360 nan 0.000 0.432 317 N N 5.354 124.021 118.700 -0.056 0.000 3.044 317 N HA 0.145 4.883 4.740 -0.003 0.000 0.254 317 N C -0.747 174.773 175.510 0.017 0.000 1.253 317 N CA -0.355 52.686 53.050 -0.015 0.000 0.944 317 N CB 0.358 38.838 38.487 -0.012 0.000 1.217 317 N HN 0.428 nan 8.380 nan 0.000 0.498 318 I N 2.497 123.088 120.570 0.035 0.000 2.517 318 I HA -0.007 4.161 4.170 -0.003 0.000 0.285 318 I C 1.189 177.359 176.117 0.089 0.000 1.106 318 I CA -0.033 61.314 61.300 0.078 0.000 1.402 318 I CB 0.651 38.724 38.000 0.122 0.000 1.399 318 I HN 0.327 nan 8.210 nan 0.000 0.535 319 T N 2.791 117.396 114.554 0.086 0.000 2.934 319 T HA 0.465 4.813 4.350 -0.003 0.000 0.283 319 T C 1.283 176.021 174.700 0.062 0.000 1.005 319 T CA -0.773 61.364 62.100 0.062 0.000 1.041 319 T CB 1.834 70.729 68.868 0.045 0.000 1.042 319 T HN 0.414 nan 8.240 nan 0.000 0.505 320 I N 0.672 121.266 120.570 0.039 0.000 2.118 320 I HA -0.232 3.936 4.170 -0.003 0.000 0.241 320 I C 2.173 178.302 176.117 0.020 0.000 1.070 320 I CA 1.648 62.964 61.300 0.025 0.000 1.327 320 I CB -0.333 37.677 38.000 0.017 0.000 1.034 320 I HN 0.700 nan 8.210 nan 0.000 0.405 321 D N 0.594 121.009 120.400 0.024 0.000 2.149 321 D HA -0.197 4.441 4.640 -0.003 0.000 0.198 321 D C 2.100 178.411 176.300 0.019 0.000 0.990 321 D CA 1.273 55.285 54.000 0.020 0.000 0.839 321 D CB -0.233 40.579 40.800 0.021 0.000 0.948 321 D HN 0.467 nan 8.370 nan 0.000 0.460 322 E N 0.310 120.535 120.200 0.042 0.000 2.051 322 E HA -0.124 4.224 4.350 -0.003 0.000 0.192 322 E C 2.199 178.774 176.600 -0.041 0.000 0.991 322 E CA 0.215 56.656 56.400 0.067 0.000 0.799 322 E CB -0.057 29.752 29.700 0.182 0.000 0.748 322 E HN 0.188 nan 8.360 nan 0.000 0.449 323 L N 0.948 122.115 121.223 -0.095 0.000 2.017 323 L HA -0.146 4.192 4.340 -0.003 0.000 0.208 323 L C 1.782 178.580 176.870 -0.121 0.000 1.073 323 L CA 1.477 56.160 54.840 -0.261 0.000 0.745 323 L CB -0.265 41.707 42.059 -0.146 0.000 0.894 323 L HN 0.228 nan 8.230 nan 0.000 0.432 324 L N -0.332 120.878 121.223 -0.022 0.000 2.713 324 L HA -0.033 4.305 4.340 -0.003 0.000 0.245 324 L C 0.881 177.780 176.870 0.049 0.000 1.169 324 L CA 0.310 55.179 54.840 0.049 0.000 0.962 324 L CB -0.408 41.678 42.059 0.045 0.000 1.161 324 L HN 0.313 nan 8.230 nan 0.000 0.427 325 D N -0.958 119.430 120.400 -0.021 0.000 2.525 325 D HA 0.095 4.733 4.640 -0.003 0.000 0.231 325 D C 1.932 178.145 176.300 -0.145 0.000 1.216 325 D CA 0.009 53.983 54.000 -0.042 0.000 0.813 325 D CB 0.802 41.585 40.800 -0.027 0.000 1.108 325 D HN 0.248 nan 8.370 nan 0.000 0.524 326 L N 0.139 121.182 121.223 -0.301 0.000 2.187 326 L HA -0.041 4.297 4.340 -0.003 0.000 0.213 326 L C 0.538 176.881 176.870 -0.878 0.000 1.100 326 L CA 1.188 55.649 54.840 -0.631 0.000 0.765 326 L CB -0.261 41.244 42.059 -0.924 0.000 0.904 326 L HN -0.077 nan 8.230 nan 0.000 0.437 327 F N 0.000 119.909 119.950 -0.069 0.000 2.286 327 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 327 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 327 F CB 0.000 38.973 39.000 -0.046 0.000 1.145 327 F HN 0.000 nan 8.300 nan 0.000 0.574