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 2cc2_1_C DATA FIRST_RESID 8 DATA SEQUENCE RPIIAFMSDL GTTDDSVAQC KGLMYSICPD VTVVDVCHSM TPWDVEEGAR DATA SEQUENCE YIVDLPRFFP EGTVFATTTY PATGTTTRSV AVRIKQAAKX XXXXQWAGSG DATA SEQUENCE AGFERAEGSY IYIAPNNGLL TTVLEEHGYL EAYEVTSPKV IPEQPEPTFY DATA SEQUENCE SREMVAIPSA HLAAGFPLSE VGRPLEDHEI VRFNRPAVEQ DGEALVGVVS DATA SEQUENCE AIDHPFGNVW TNIHRTDLEK AGIGYGARLR LTLDGVLPFE APLTPTFADA DATA SEQUENCE GEIGNIAIYL NSRGYLSIAR NAASLAYPYH LKEGMSARVE A 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 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.299 176.300 -0.001 0.000 0.893 8 R CA 0.000 56.101 56.100 0.002 0.000 0.921 8 R CB 0.000 30.302 30.300 0.004 0.000 0.687 9 P HA 0.277 nan 4.420 nan 0.000 0.275 9 P C -0.438 176.845 177.300 -0.028 0.000 1.227 9 P CA -0.143 62.939 63.100 -0.030 0.000 0.781 9 P CB 0.922 32.596 31.700 -0.044 0.000 0.906 10 I N 2.499 123.043 120.570 -0.043 0.000 2.509 10 I HA 0.407 4.580 4.170 0.004 0.000 0.293 10 I C -0.232 175.802 176.117 -0.138 0.000 1.020 10 I CA -0.768 60.508 61.300 -0.041 0.000 1.088 10 I CB 1.801 39.837 38.000 0.060 0.000 1.267 10 I HN 0.141 nan 8.210 nan 0.000 0.430 11 I N 5.175 125.662 120.570 -0.138 0.000 2.382 11 I HA 0.490 4.663 4.170 0.004 0.000 0.286 11 I C 0.113 176.157 176.117 -0.121 0.000 1.002 11 I CA -0.450 60.736 61.300 -0.191 0.000 1.135 11 I CB 1.733 39.613 38.000 -0.201 0.000 1.288 11 I HN 0.587 nan 8.210 nan 0.000 0.448 12 A N 6.873 129.552 122.820 -0.235 0.000 2.276 12 A HA 0.586 4.908 4.320 0.004 0.000 0.300 12 A C -0.993 176.686 177.584 0.158 0.000 1.235 12 A CA -0.180 51.817 52.037 -0.066 0.000 0.867 12 A CB 0.341 19.135 19.000 -0.343 0.000 1.137 12 A HN 0.520 nan 8.150 nan 0.000 0.527 13 F N 4.428 124.401 119.950 0.040 0.000 2.402 13 F HA 0.616 5.145 4.527 0.004 0.000 0.355 13 F C -0.507 175.299 175.800 0.011 0.000 1.123 13 F CA -1.715 56.335 58.000 0.084 0.000 1.021 13 F CB 1.662 40.757 39.000 0.158 0.000 1.160 13 F HN 0.479 nan 8.300 nan 0.000 0.451 14 M N 6.546 126.193 119.600 0.078 0.000 2.259 14 M HA 0.478 4.961 4.480 0.004 0.000 0.304 14 M C -1.224 174.998 176.300 -0.130 0.000 1.019 14 M CA 0.005 55.193 55.300 -0.188 0.000 0.922 14 M CB 1.391 34.006 32.600 0.025 0.000 1.600 14 M HN 0.762 nan 8.290 nan 0.000 0.433 15 S N 2.689 118.254 115.700 -0.224 0.000 2.705 15 S HA 0.625 5.097 4.470 0.004 0.000 0.280 15 S C -0.515 174.117 174.600 0.053 0.000 1.174 15 S CA -0.502 57.711 58.200 0.022 0.000 0.823 15 S CB 1.729 64.956 63.200 0.044 0.000 1.162 15 S HN 0.670 nan 8.310 nan 0.000 0.487 16 D N 0.027 120.474 120.400 0.079 0.000 2.463 16 D HA 0.204 4.846 4.640 0.004 0.000 0.224 16 D C 1.092 177.390 176.300 -0.003 0.000 1.174 16 D CA -0.282 53.721 54.000 0.006 0.000 0.829 16 D CB -0.505 40.258 40.800 -0.062 0.000 0.993 16 D HN 0.465 nan 8.370 nan 0.000 0.497 17 L N 0.048 121.299 121.223 0.046 0.000 2.395 17 L HA 0.231 4.574 4.340 0.004 0.000 0.218 17 L C 1.462 178.312 176.870 -0.033 0.000 1.130 17 L CA 0.551 55.398 54.840 0.012 0.000 0.826 17 L CB -0.692 41.400 42.059 0.055 0.000 0.941 17 L HN 0.342 nan 8.230 nan 0.000 0.451 18 G N 0.497 109.286 108.800 -0.018 0.000 2.796 18 G HA2 -0.285 3.678 3.960 0.004 0.000 0.226 18 G HA3 -0.285 3.678 3.960 0.004 0.000 0.226 18 G C 0.277 175.146 174.900 -0.051 0.000 1.381 18 G CA -0.080 45.004 45.100 -0.027 0.000 0.867 18 G HN 0.246 nan 8.290 nan 0.000 0.552 19 T N -4.065 110.465 114.554 -0.041 0.000 3.380 19 T HA 0.485 4.837 4.350 0.004 0.000 0.289 19 T C 1.283 175.963 174.700 -0.033 0.000 1.012 19 T CA 1.065 63.138 62.100 -0.044 0.000 0.944 19 T CB 0.138 68.993 68.868 -0.022 0.000 1.172 19 T HN 1.651 nan 8.240 nan 0.000 0.502 20 T N -1.369 113.164 114.554 -0.035 0.000 3.054 20 T HA 0.293 4.646 4.350 0.004 0.000 0.255 20 T C 0.243 174.930 174.700 -0.022 0.000 1.035 20 T CA 0.019 62.101 62.100 -0.029 0.000 0.941 20 T CB 0.088 68.936 68.868 -0.034 0.000 1.026 20 T HN 0.586 nan 8.240 nan 0.000 0.533 21 D N 0.642 121.030 120.400 -0.019 0.000 2.958 21 D HA 0.164 4.807 4.640 0.004 0.000 0.306 21 D C -0.394 175.912 176.300 0.009 0.000 1.226 21 D CA -0.463 53.533 54.000 -0.006 0.000 1.032 21 D CB 0.105 40.900 40.800 -0.010 0.000 1.400 21 D HN 0.036 nan 8.370 nan 0.000 0.587 22 D N -0.825 119.593 120.400 0.029 0.000 2.325 22 D HA 0.066 4.709 4.640 0.004 0.000 0.225 22 D C 0.887 177.251 176.300 0.107 0.000 1.096 22 D CA -0.092 53.941 54.000 0.056 0.000 0.844 22 D CB 0.133 40.968 40.800 0.057 0.000 0.925 22 D HN 0.151 nan 8.370 nan 0.000 0.513 23 S N 0.140 115.908 115.700 0.112 0.000 2.365 23 S HA -0.137 4.336 4.470 0.004 0.000 0.225 23 S C 2.111 176.896 174.600 0.309 0.000 1.039 23 S CA 1.106 59.456 58.200 0.250 0.000 1.033 23 S CB -0.194 63.065 63.200 0.100 0.000 0.887 23 S HN 0.229 nan 8.310 nan 0.000 0.447 24 V N 1.753 121.748 119.914 0.135 0.000 2.358 24 V HA -0.167 3.955 4.120 0.004 0.000 0.246 24 V C 2.582 178.776 176.094 0.167 0.000 1.047 24 V CA 1.604 63.971 62.300 0.112 0.000 1.035 24 V CB -1.165 30.523 31.823 -0.224 0.000 0.658 24 V HN 0.541 nan 8.190 nan 0.000 0.452 25 A N -0.760 122.128 122.820 0.113 0.000 1.940 25 A HA -0.298 4.025 4.320 0.004 0.000 0.219 25 A C 2.166 179.813 177.584 0.106 0.000 1.176 25 A CA 1.947 54.050 52.037 0.110 0.000 0.631 25 A CB -0.462 18.585 19.000 0.080 0.000 0.814 25 A HN 0.640 nan 8.150 nan 0.000 0.446 26 Q N -0.969 118.899 119.800 0.114 0.000 2.084 26 Q HA -0.200 4.143 4.340 0.004 0.000 0.202 26 Q C 2.334 178.335 176.000 0.001 0.000 0.978 26 Q CA 1.734 57.580 55.803 0.070 0.000 0.844 26 Q CB -0.495 28.308 28.738 0.108 0.000 0.898 26 Q HN 0.779 nan 8.270 nan 0.000 0.426 27 C N 0.784 120.091 119.300 0.012 0.000 2.432 27 C HA -0.108 4.354 4.460 0.004 0.000 0.277 27 C C 2.436 177.352 174.990 -0.123 0.000 1.249 27 C CA 0.653 59.617 59.018 -0.089 0.000 1.725 27 C CB -0.651 27.088 27.740 -0.001 0.000 2.028 27 C HN 0.462 nan 8.230 nan 0.000 0.477 28 K N 0.702 121.097 120.400 -0.008 0.000 2.026 28 K HA -0.066 4.257 4.320 0.004 0.000 0.208 28 K C 2.306 178.968 176.600 0.103 0.000 1.048 28 K CA 1.587 57.879 56.287 0.008 0.000 0.929 28 K CB -0.622 31.988 32.500 0.184 0.000 0.713 28 K HN 0.575 nan 8.250 nan 0.000 0.439 29 G N 1.826 110.708 108.800 0.136 0.000 2.513 29 G HA2 -0.275 3.688 3.960 0.004 0.000 0.219 29 G HA3 -0.275 3.688 3.960 0.004 0.000 0.219 29 G C 1.479 176.417 174.900 0.062 0.000 1.160 29 G CA 0.985 46.164 45.100 0.132 0.000 0.767 29 G HN 0.127 nan 8.290 nan 0.000 0.571 30 L N -0.359 120.847 121.223 -0.030 0.000 2.141 30 L HA 0.030 4.373 4.340 0.004 0.000 0.209 30 L C 3.088 179.870 176.870 -0.146 0.000 1.094 30 L CA 0.635 55.423 54.840 -0.087 0.000 0.763 30 L CB -0.292 41.695 42.059 -0.121 0.000 0.908 30 L HN 0.245 nan 8.230 nan 0.000 0.437 31 M N -1.431 118.041 119.600 -0.214 0.000 2.065 31 M HA -0.244 4.239 4.480 0.004 0.000 0.259 31 M C 2.310 178.425 176.300 -0.308 0.000 1.069 31 M CA 2.076 57.177 55.300 -0.331 0.000 1.110 31 M CB -0.530 31.784 32.600 -0.477 0.000 1.328 31 M HN 0.101 nan 8.290 nan 0.000 0.405 32 Y N -0.011 120.234 120.300 -0.092 0.000 2.224 32 Y HA -0.156 4.396 4.550 0.004 0.000 0.289 32 Y C 2.783 178.637 175.900 -0.076 0.000 1.146 32 Y CA 1.397 59.456 58.100 -0.070 0.000 1.182 32 Y CB -0.960 37.473 38.460 -0.044 0.000 0.983 32 Y HN 0.227 nan 8.280 nan 0.000 0.524 33 S N 0.146 115.877 115.700 0.052 0.000 2.370 33 S HA -0.181 4.291 4.470 0.004 0.000 0.226 33 S C 2.008 176.569 174.600 -0.065 0.000 1.033 33 S CA 1.684 59.880 58.200 -0.006 0.000 1.011 33 S CB -0.482 62.705 63.200 -0.023 0.000 0.852 33 S HN 0.389 nan 8.310 nan 0.000 0.457 34 I N -0.421 120.063 120.570 -0.144 0.000 2.480 34 I HA 0.026 4.198 4.170 0.004 0.000 0.251 34 I C 0.970 176.968 176.117 -0.198 0.000 1.124 34 I CA 0.529 61.674 61.300 -0.257 0.000 1.444 34 I CB 0.185 37.891 38.000 -0.490 0.000 1.098 34 I HN 0.270 nan 8.210 nan 0.000 0.428 35 C N 2.310 121.517 119.300 -0.155 0.000 2.816 35 C HA 0.384 4.847 4.460 0.004 0.000 0.255 35 C C -1.234 173.735 174.990 -0.035 0.000 1.141 35 C CA -1.794 57.161 59.018 -0.105 0.000 1.554 35 C CB -0.462 27.195 27.740 -0.138 0.000 1.778 35 C HN 0.118 nan 8.230 nan 0.000 0.429 36 P HA -0.169 nan 4.420 nan 0.000 0.217 36 P C 0.927 178.279 177.300 0.087 0.000 1.151 36 P CA 1.734 64.867 63.100 0.055 0.000 0.849 36 P CB 0.061 31.776 31.700 0.026 0.000 0.787 37 D N -1.410 119.017 120.400 0.046 0.000 2.319 37 D HA 0.007 4.650 4.640 0.004 0.000 0.230 37 D C 0.490 176.821 176.300 0.052 0.000 1.094 37 D CA -0.224 53.805 54.000 0.049 0.000 0.856 37 D CB -0.881 39.932 40.800 0.021 0.000 0.915 37 D HN 0.013 nan 8.370 nan 0.000 0.517 38 V N 0.424 120.363 119.914 0.043 0.000 2.924 38 V HA 0.209 4.331 4.120 0.004 0.000 0.305 38 V C 0.018 176.145 176.094 0.054 0.000 1.073 38 V CA 0.121 62.408 62.300 -0.023 0.000 1.098 38 V CB 1.423 33.140 31.823 -0.176 0.000 1.000 38 V HN 0.206 nan 8.190 nan 0.000 0.484 39 T N 5.714 120.284 114.554 0.027 0.000 2.772 39 T HA 0.436 4.788 4.350 0.004 0.000 0.288 39 T C -0.503 174.212 174.700 0.024 0.000 0.994 39 T CA -0.253 61.896 62.100 0.081 0.000 0.951 39 T CB 1.152 70.076 68.868 0.093 0.000 0.933 39 T HN 0.490 nan 8.240 nan 0.000 0.447 40 V N 4.752 124.684 119.914 0.030 0.000 2.406 40 V HA 0.341 4.463 4.120 0.004 0.000 0.272 40 V C 0.160 176.345 176.094 0.152 0.000 1.043 40 V CA -0.660 61.658 62.300 0.030 0.000 0.915 40 V CB 1.193 32.992 31.823 -0.040 0.000 0.988 40 V HN 0.652 nan 8.190 nan 0.000 0.466 41 V N 4.264 124.287 119.914 0.182 0.000 2.398 41 V HA 0.350 4.473 4.120 0.004 0.000 0.286 41 V C -0.078 176.169 176.094 0.254 0.000 1.026 41 V CA -0.816 61.626 62.300 0.237 0.000 0.868 41 V CB 1.617 33.650 31.823 0.350 0.000 0.982 41 V HN 0.784 nan 8.190 nan 0.000 0.443 42 D N 3.334 123.874 120.400 0.234 0.000 2.351 42 D HA 0.233 4.876 4.640 0.004 0.000 0.251 42 D C 0.757 177.109 176.300 0.087 0.000 1.137 42 D CA -0.005 54.108 54.000 0.189 0.000 0.879 42 D CB 2.481 43.404 40.800 0.205 0.000 1.181 42 D HN 0.236 nan 8.370 nan 0.000 0.448 43 V N 1.789 121.685 119.914 -0.029 0.000 2.284 43 V HA 0.001 4.124 4.120 0.004 0.000 0.236 43 V C 0.916 176.904 176.094 -0.177 0.000 1.044 43 V CA 0.938 63.216 62.300 -0.037 0.000 1.019 43 V CB -0.083 31.741 31.823 0.002 0.000 0.657 43 V HN 0.885 nan 8.190 nan 0.000 0.465 44 C N -1.982 117.094 119.300 -0.373 0.000 3.306 44 C HA 0.597 5.060 4.460 0.004 0.000 0.335 44 C C -0.111 174.501 174.990 -0.629 0.000 1.382 44 C CA -0.669 58.105 59.018 -0.408 0.000 1.254 44 C CB 1.019 28.536 27.740 -0.371 0.000 1.555 44 C HN 0.563 nan 8.230 nan 0.000 0.463 45 H N -0.437 118.539 119.070 -0.156 0.000 3.007 45 H HA 0.267 4.826 4.556 0.004 0.000 0.251 45 H C 0.891 176.148 175.328 -0.118 0.000 1.188 45 H CA 0.195 56.148 56.048 -0.157 0.000 1.017 45 H CB 0.884 30.541 29.762 -0.176 0.000 1.805 45 H HN 0.712 nan 8.280 nan 0.000 0.659 46 S N 0.910 116.577 115.700 -0.056 0.000 2.524 46 S HA 0.064 4.536 4.470 0.004 0.000 0.215 46 S C 1.151 175.732 174.600 -0.032 0.000 0.986 46 S CA -0.334 57.829 58.200 -0.062 0.000 0.911 46 S CB 0.199 63.337 63.200 -0.103 0.000 0.805 46 S HN 0.432 nan 8.310 nan 0.000 0.501 47 M N 1.424 121.039 119.600 0.024 0.000 2.252 47 M HA 0.147 4.630 4.480 0.004 0.000 0.329 47 M C -0.221 176.068 176.300 -0.019 0.000 1.101 47 M CA 0.437 55.815 55.300 0.130 0.000 1.117 47 M CB -0.451 32.280 32.600 0.218 0.000 1.563 47 M HN -0.193 nan 8.290 nan 0.000 0.445 48 T N 4.547 119.085 114.554 -0.027 0.000 2.792 48 T HA 0.155 4.508 4.350 0.004 0.000 0.286 48 T C -2.260 172.291 174.700 -0.249 0.000 0.970 48 T CA -0.347 61.675 62.100 -0.129 0.000 1.187 48 T CB -0.555 68.264 68.868 -0.080 0.000 0.915 48 T HN 0.528 nan 8.240 nan 0.000 0.529 49 P HA -0.078 nan 4.420 nan 0.000 0.260 49 P C 0.195 177.016 177.300 -0.798 0.000 1.172 49 P CA 0.326 62.838 63.100 -0.981 0.000 0.760 49 P CB 0.091 30.713 31.700 -1.795 0.000 0.773 50 W N 0.408 121.726 121.300 0.031 0.000 2.046 50 W HA -0.161 4.502 4.660 0.005 0.000 0.263 50 W C -0.156 176.359 176.519 -0.008 0.000 1.048 50 W CA 0.082 57.439 57.345 0.019 0.000 0.474 50 W CB -2.300 27.172 29.460 0.019 0.000 2.069 50 W HN 0.353 nan 8.180 nan 0.000 1.264 51 D N 2.095 122.535 120.400 0.067 0.000 2.468 51 D HA 0.333 4.976 4.640 0.004 0.000 0.218 51 D C 1.479 177.751 176.300 -0.047 0.000 1.155 51 D CA 0.690 54.686 54.000 -0.006 0.000 0.924 51 D CB 0.812 41.577 40.800 -0.058 0.000 1.029 51 D HN -0.015 nan 8.370 nan 0.000 0.515 52 V N 1.988 121.879 119.914 -0.039 0.000 2.407 52 V HA -0.209 3.914 4.120 0.004 0.000 0.248 52 V C 1.690 177.682 176.094 -0.169 0.000 1.055 52 V CA 1.333 63.617 62.300 -0.026 0.000 1.049 52 V CB -0.564 31.309 31.823 0.083 0.000 0.662 52 V HN 0.222 nan 8.190 nan 0.000 0.455 53 E N 0.659 120.584 120.200 -0.458 0.000 2.106 53 E HA -0.153 4.200 4.350 0.004 0.000 0.192 53 E C 2.231 178.629 176.600 -0.336 0.000 0.984 53 E CA 1.489 57.510 56.400 -0.632 0.000 0.806 53 E CB -0.278 28.997 29.700 -0.708 0.000 0.750 53 E HN 0.856 nan 8.360 nan 0.000 0.458 54 E N 0.088 120.110 120.200 -0.297 0.000 2.028 54 E HA -0.151 4.202 4.350 0.004 0.000 0.191 54 E C 2.198 178.484 176.600 -0.524 0.000 0.988 54 E CA 1.222 57.390 56.400 -0.387 0.000 0.799 54 E CB -0.305 29.230 29.700 -0.276 0.000 0.755 54 E HN 0.301 nan 8.360 nan 0.000 0.447 55 G N 0.639 109.295 108.800 -0.240 0.000 2.442 55 G HA2 -0.283 3.680 3.960 0.004 0.000 0.219 55 G HA3 -0.283 3.680 3.960 0.004 0.000 0.219 55 G C 1.641 176.520 174.900 -0.037 0.000 1.141 55 G CA 0.988 46.045 45.100 -0.072 0.000 0.763 55 G HN 0.425 nan 8.290 nan 0.000 0.554 56 A N 0.881 123.687 122.820 -0.023 0.000 1.933 56 A HA -0.039 4.283 4.320 0.004 0.000 0.218 56 A C 2.432 180.023 177.584 0.012 0.000 1.175 56 A CA 1.551 53.626 52.037 0.063 0.000 0.628 56 A CB -0.378 18.769 19.000 0.245 0.000 0.814 56 A HN 0.372 nan 8.150 nan 0.000 0.444 57 R N -1.749 118.680 120.500 -0.119 0.000 2.120 57 R HA -0.140 4.203 4.340 0.004 0.000 0.234 57 R C 1.477 177.807 176.300 0.051 0.000 1.123 57 R CA 1.531 57.573 56.100 -0.097 0.000 0.975 57 R CB -0.386 29.773 30.300 -0.234 0.000 0.866 57 R HN 0.662 nan 8.270 nan 0.000 0.446 58 Y N 0.157 120.502 120.300 0.074 0.000 2.544 58 Y HA 0.059 4.612 4.550 0.004 0.000 0.286 58 Y C 1.953 177.892 175.900 0.065 0.000 1.141 58 Y CA -0.013 58.127 58.100 0.067 0.000 1.299 58 Y CB -0.108 38.372 38.460 0.033 0.000 1.030 58 Y HN 0.133 nan 8.280 nan 0.000 0.543 59 I N -5.208 115.478 120.570 0.194 0.000 4.323 59 I HA 0.154 4.326 4.170 0.004 0.000 0.328 59 I C 1.654 177.834 176.117 0.104 0.000 1.310 59 I CA 0.316 61.698 61.300 0.137 0.000 1.186 59 I CB -0.321 37.796 38.000 0.195 0.000 1.130 59 I HN -0.173 nan 8.210 nan 0.000 0.411 60 V N 2.113 122.092 119.914 0.108 0.000 2.490 60 V HA -0.220 3.902 4.120 0.004 0.000 0.250 60 V C 1.392 177.620 176.094 0.223 0.000 1.061 60 V CA 2.680 65.045 62.300 0.108 0.000 1.064 60 V CB -0.417 31.444 31.823 0.062 0.000 0.670 60 V HN 0.574 nan 8.190 nan 0.000 0.461 61 D N -1.689 118.835 120.400 0.207 0.000 2.501 61 D HA 0.163 4.805 4.640 0.004 0.000 0.226 61 D C 1.553 178.057 176.300 0.339 0.000 1.198 61 D CA 0.065 54.231 54.000 0.277 0.000 0.830 61 D CB 0.003 40.970 40.800 0.278 0.000 1.014 61 D HN 0.417 nan 8.370 nan 0.000 0.496 62 L N 0.342 121.657 121.223 0.154 0.000 2.072 62 L HA 0.032 4.374 4.340 0.004 0.000 0.205 62 L C -0.532 176.477 176.870 0.232 0.000 1.079 62 L CA 0.969 55.910 54.840 0.168 0.000 0.752 62 L CB -1.389 40.453 42.059 -0.363 0.000 0.906 62 L HN 0.066 nan 8.230 nan 0.000 0.436 63 P HA -0.237 nan 4.420 nan 0.000 0.215 63 P C 1.278 178.491 177.300 -0.145 0.000 1.163 63 P CA 1.611 64.429 63.100 -0.469 0.000 0.894 63 P CB -0.217 31.017 31.700 -0.778 0.000 0.791 64 R N -1.278 119.207 120.500 -0.025 0.000 2.200 64 R HA -0.106 4.237 4.340 0.004 0.000 0.234 64 R C 1.633 177.922 176.300 -0.018 0.000 1.127 64 R CA 1.545 57.656 56.100 0.019 0.000 0.989 64 R CB -1.471 28.760 30.300 -0.114 0.000 0.869 64 R HN 0.179 nan 8.270 nan 0.000 0.459 65 F N 0.095 120.229 119.950 0.307 0.000 2.512 65 F HA 0.257 4.785 4.527 0.003 0.000 0.296 65 F C 0.623 176.504 175.800 0.135 0.000 1.110 65 F CA 0.093 58.230 58.000 0.228 0.000 1.446 65 F CB 0.060 39.162 39.000 0.170 0.000 1.092 65 F HN -0.168 nan 8.300 nan 0.000 0.554 66 F N 0.244 120.434 119.950 0.400 0.000 2.432 66 F HA 0.429 4.959 4.527 0.006 0.000 0.329 66 F C -1.984 174.048 175.800 0.386 0.000 1.076 66 F CA -2.877 55.344 58.000 0.367 0.000 1.018 66 F CB 0.335 39.554 39.000 0.365 0.000 1.201 66 F HN -0.390 nan 8.300 nan 0.000 0.489 67 P HA 0.021 nan 4.420 nan 0.000 0.267 67 P C -0.937 176.517 177.300 0.257 0.000 1.200 67 P CA -0.106 63.147 63.100 0.255 0.000 0.772 67 P CB 0.373 32.154 31.700 0.135 0.000 0.855 68 E N 1.040 121.272 120.200 0.054 0.000 2.437 68 E HA 0.211 4.563 4.350 0.004 0.000 0.263 68 E C 1.233 177.702 176.600 -0.219 0.000 1.030 68 E CA 0.965 57.203 56.400 -0.269 0.000 0.934 68 E CB -0.251 29.322 29.700 -0.212 0.000 0.943 68 E HN 0.782 nan 8.360 nan 0.000 0.444 69 G N 2.542 111.133 108.800 -0.349 0.000 2.176 69 G HA2 -0.276 3.686 3.960 0.004 0.000 0.253 69 G HA3 -0.276 3.686 3.960 0.004 0.000 0.253 69 G C 0.406 175.228 174.900 -0.130 0.000 0.979 69 G CA 0.205 45.195 45.100 -0.183 0.000 0.641 69 G HN 0.523 nan 8.290 nan 0.000 0.530 70 T N 0.917 115.415 114.554 -0.094 0.000 2.916 70 T HA 0.438 4.790 4.350 0.004 0.000 0.303 70 T C 0.487 174.959 174.700 -0.379 0.000 1.025 70 T CA 0.196 62.166 62.100 -0.216 0.000 1.142 70 T CB 2.115 70.830 68.868 -0.255 0.000 0.947 70 T HN 0.440 nan 8.240 nan 0.000 0.544 71 V N 4.633 124.285 119.914 -0.437 0.000 2.370 71 V HA 0.376 4.498 4.120 0.004 0.000 0.283 71 V C -0.513 175.249 176.094 -0.554 0.000 1.023 71 V CA -0.729 61.351 62.300 -0.367 0.000 0.857 71 V CB 0.622 32.340 31.823 -0.175 0.000 0.985 71 V HN 0.725 nan 8.190 nan 0.000 0.443 72 F N 3.589 123.354 119.950 -0.308 0.000 2.371 72 F HA 0.615 5.144 4.527 0.004 0.000 0.363 72 F C 0.738 176.466 175.800 -0.120 0.000 1.122 72 F CA -0.475 57.312 58.000 -0.354 0.000 1.129 72 F CB 1.105 39.610 39.000 -0.824 0.000 1.173 72 F HN 0.515 nan 8.300 nan 0.000 0.489 73 A N 2.869 125.769 122.820 0.133 0.000 2.294 73 A HA 0.608 4.931 4.320 0.004 0.000 0.316 73 A C -0.013 177.795 177.584 0.373 0.000 1.359 73 A CA -0.408 51.752 52.037 0.206 0.000 0.956 73 A CB -0.246 18.792 19.000 0.062 0.000 1.155 73 A HN 0.697 nan 8.150 nan 0.000 0.544 74 T N -0.409 114.341 114.554 0.325 0.000 2.890 74 T HA 0.667 5.020 4.350 0.004 0.000 0.295 74 T C -0.606 174.251 174.700 0.261 0.000 0.993 74 T CA -0.467 61.811 62.100 0.297 0.000 0.979 74 T CB 1.414 70.461 68.868 0.298 0.000 0.967 74 T HN 0.840 nan 8.240 nan 0.000 0.441 75 T N 1.657 116.366 114.554 0.259 0.000 3.172 75 T HA 0.568 4.921 4.350 0.004 0.000 0.320 75 T C -1.277 173.561 174.700 0.229 0.000 1.085 75 T CA -0.332 61.920 62.100 0.254 0.000 1.052 75 T CB 1.855 70.960 68.868 0.394 0.000 1.107 75 T HN 0.879 nan 8.240 nan 0.000 0.458 76 T N 4.386 119.048 114.554 0.179 0.000 2.812 76 T HA 0.584 4.936 4.350 0.004 0.000 0.282 76 T C -1.443 173.399 174.700 0.237 0.000 0.990 76 T CA -0.367 61.869 62.100 0.227 0.000 0.960 76 T CB 0.818 69.791 68.868 0.176 0.000 0.948 76 T HN 0.676 nan 8.240 nan 0.000 0.438 77 Y N 6.760 127.230 120.300 0.282 0.000 2.495 77 Y HA 0.305 4.857 4.550 0.004 0.000 0.362 77 Y C -1.516 174.494 175.900 0.182 0.000 0.956 77 Y CA -2.125 56.117 58.100 0.237 0.000 1.127 77 Y CB 1.493 40.112 38.460 0.266 0.000 1.173 77 Y HN 0.588 nan 8.280 nan 0.000 0.639 78 P HA -0.133 nan 4.420 nan 0.000 0.225 78 P C 0.892 178.206 177.300 0.025 0.000 1.148 78 P CA 1.073 64.197 63.100 0.039 0.000 0.779 78 P CB 0.341 31.963 31.700 -0.131 0.000 0.780 79 A N -0.426 122.492 122.820 0.164 0.000 2.415 79 A HA 0.139 4.462 4.320 0.004 0.000 0.248 79 A C 0.998 178.623 177.584 0.068 0.000 1.299 79 A CA -0.045 52.065 52.037 0.121 0.000 0.899 79 A CB -1.198 17.896 19.000 0.156 0.000 0.997 79 A HN 0.162 nan 8.150 nan 0.000 0.506 80 T N -0.418 114.130 114.554 -0.011 0.000 2.933 80 T HA 0.338 4.690 4.350 0.004 0.000 0.306 80 T C 1.497 175.708 174.700 -0.816 0.000 1.045 80 T CA 1.711 63.472 62.100 -0.565 0.000 1.143 80 T CB 0.030 68.723 68.868 -0.291 0.000 1.003 80 T HN 1.710 nan 8.240 nan 0.000 0.540 81 G N 3.154 110.890 108.800 -1.772 0.000 2.179 81 G HA2 -0.278 3.684 3.960 0.004 0.000 0.260 81 G HA3 -0.278 3.684 3.960 0.004 0.000 0.260 81 G C 0.441 175.149 174.900 -0.321 0.000 0.977 81 G CA 1.001 45.591 45.100 -0.850 0.000 0.641 81 G HN 1.345 nan 8.290 nan 0.000 0.533 82 T N -2.744 111.664 114.554 -0.244 0.000 2.891 82 T HA 0.554 4.906 4.350 0.004 0.000 0.294 82 T C 1.817 176.587 174.700 0.117 0.000 1.065 82 T CA 1.187 63.274 62.100 -0.021 0.000 0.936 82 T CB 0.785 69.655 68.868 0.002 0.000 1.415 82 T HN 0.894 nan 8.240 nan 0.000 0.572 83 T N -2.419 112.199 114.554 0.107 0.000 3.160 83 T HA 0.120 4.472 4.350 0.004 0.000 0.257 83 T C 1.010 175.802 174.700 0.154 0.000 1.147 83 T CA 0.291 62.463 62.100 0.121 0.000 1.064 83 T CB -0.756 68.158 68.868 0.078 0.000 0.949 83 T HN 0.695 nan 8.240 nan 0.000 0.526 84 T N 2.605 117.279 114.554 0.200 0.000 2.940 84 T HA 0.269 4.621 4.350 0.004 0.000 0.309 84 T C -0.132 174.728 174.700 0.267 0.000 1.056 84 T CA -0.313 61.925 62.100 0.231 0.000 1.137 84 T CB 0.128 69.165 68.868 0.281 0.000 0.976 84 T HN 0.203 nan 8.240 nan 0.000 0.547 85 R N 3.027 123.645 120.500 0.197 0.000 2.740 85 R HA 0.460 4.802 4.340 0.004 0.000 0.282 85 R C -0.018 176.394 176.300 0.187 0.000 0.969 85 R CA -0.710 55.489 56.100 0.164 0.000 0.918 85 R CB 1.806 32.156 30.300 0.083 0.000 1.175 85 R HN 0.646 nan 8.270 nan 0.000 0.464 86 S N 0.303 116.125 115.700 0.203 0.000 2.584 86 S HA 0.117 4.590 4.470 0.004 0.000 0.270 86 S C -0.053 174.608 174.600 0.101 0.000 1.346 86 S CA -0.519 57.789 58.200 0.181 0.000 1.018 86 S CB 1.006 64.331 63.200 0.208 0.000 0.899 86 S HN 0.375 nan 8.310 nan 0.000 0.542 87 V N 1.462 121.418 119.914 0.070 0.000 2.483 87 V HA 0.793 4.915 4.120 0.004 0.000 0.295 87 V C -0.326 175.816 176.094 0.080 0.000 1.035 87 V CA -0.590 61.738 62.300 0.048 0.000 0.896 87 V CB 1.013 32.823 31.823 -0.022 0.000 0.986 87 V HN 0.949 nan 8.190 nan 0.000 0.447 88 A N 6.637 129.524 122.820 0.113 0.000 2.319 88 A HA 0.818 5.140 4.320 0.004 0.000 0.310 88 A C -0.706 176.984 177.584 0.177 0.000 1.152 88 A CA -0.276 51.853 52.037 0.154 0.000 0.783 88 A CB 1.475 20.573 19.000 0.163 0.000 1.184 88 A HN 1.808 nan 8.150 nan 0.000 0.474 89 V N 0.236 120.249 119.914 0.164 0.000 2.680 89 V HA 0.745 4.867 4.120 0.004 0.000 0.309 89 V C -0.200 176.042 176.094 0.248 0.000 1.052 89 V CA -1.054 61.332 62.300 0.144 0.000 0.908 89 V CB 1.590 33.400 31.823 -0.023 0.000 1.001 89 V HN 0.934 nan 8.190 nan 0.000 0.431 90 R N 3.496 124.156 120.500 0.267 0.000 2.229 90 R HA 0.674 5.016 4.340 0.004 0.000 0.328 90 R C -0.036 176.446 176.300 0.303 0.000 1.009 90 R CA -0.617 55.649 56.100 0.277 0.000 0.864 90 R CB 1.012 31.452 30.300 0.233 0.000 1.085 90 R HN 0.950 nan 8.270 nan 0.000 0.453 91 I N 0.804 121.575 120.570 0.336 0.000 2.764 91 I HA 0.264 4.437 4.170 0.004 0.000 0.294 91 I C 0.768 177.051 176.117 0.277 0.000 1.045 91 I CA -0.539 60.953 61.300 0.320 0.000 1.340 91 I CB 1.303 39.495 38.000 0.320 0.000 1.436 91 I HN 0.627 nan 8.210 nan 0.000 0.567 92 K N 1.436 121.984 120.400 0.247 0.000 2.139 92 K HA 0.085 4.408 4.320 0.004 0.000 0.217 92 K C 0.708 177.447 176.600 0.231 0.000 1.025 92 K CA -0.051 56.355 56.287 0.198 0.000 0.947 92 K CB -0.031 32.550 32.500 0.136 0.000 0.897 92 K HN 0.779 nan 8.250 nan 0.000 0.457 93 Q N 0.391 120.333 119.800 0.236 0.000 2.295 93 Q HA 0.148 4.490 4.340 0.004 0.000 0.259 93 Q C 0.168 176.371 176.000 0.338 0.000 0.976 93 Q CA -0.118 55.842 55.803 0.263 0.000 0.923 93 Q CB 1.731 30.583 28.738 0.191 0.000 1.185 93 Q HN 0.527 nan 8.270 nan 0.000 0.410 94 A N 4.446 127.491 122.820 0.375 0.000 1.969 94 A HA 0.245 4.567 4.320 0.004 0.000 0.218 94 A C 0.745 178.483 177.584 0.257 0.000 1.169 94 A CA 1.030 53.261 52.037 0.323 0.000 0.635 94 A CB -0.495 18.826 19.000 0.534 0.000 0.810 94 A HN 1.499 nan 8.150 nan 0.000 0.445 95 A N -1.066 121.830 122.820 0.128 0.000 2.429 95 A HA -0.056 4.267 4.320 0.004 0.000 0.684 95 A C 0.128 177.519 177.584 -0.323 0.000 0.143 95 A CA 0.555 52.538 52.037 -0.090 0.000 0.046 95 A CB -1.738 17.312 19.000 0.084 0.000 3.961 95 A HN 0.606 nan 8.150 nan 0.000 0.546 103 W N 0.604 121.862 121.300 -0.070 0.000 2.313 103 W HA 0.697 5.359 4.660 0.003 0.000 0.328 103 W C 0.224 176.629 176.519 -0.190 0.000 1.197 103 W CA -0.200 57.079 57.345 -0.109 0.000 1.235 103 W CB 1.320 30.741 29.460 -0.065 0.000 1.158 103 W HN 0.705 nan 8.180 nan 0.000 0.578 104 A N 2.205 125.013 122.820 -0.020 0.000 2.316 104 A HA 0.879 5.201 4.320 0.004 0.000 0.284 104 A C 0.388 177.749 177.584 -0.372 0.000 1.115 104 A CA 0.420 52.347 52.037 -0.183 0.000 0.812 104 A CB 0.368 19.109 19.000 -0.432 0.000 1.064 104 A HN 1.319 nan 8.150 nan 0.000 0.489 105 G N -0.058 108.514 108.800 -0.380 0.000 2.353 105 G HA2 0.408 4.370 3.960 0.004 0.000 0.615 105 G HA3 0.408 4.370 3.960 0.004 0.000 0.615 105 G C -0.088 174.507 174.900 -0.509 0.000 1.280 105 G CA -0.200 44.447 45.100 -0.753 0.000 1.000 105 G HN 1.997 nan 8.290 nan 0.000 0.516 106 S N -0.056 115.426 115.700 -0.363 0.000 2.589 106 S HA 0.653 5.126 4.470 0.004 0.000 0.265 106 S C 1.726 176.274 174.600 -0.087 0.000 1.342 106 S CA 1.079 59.229 58.200 -0.084 0.000 1.005 106 S CB 0.968 64.229 63.200 0.103 0.000 0.909 106 S HN 2.865 nan 8.310 nan 0.000 0.555 107 G N 1.342 110.136 108.800 -0.008 0.000 2.583 107 G HA2 -0.119 3.844 3.960 0.004 0.000 0.292 107 G HA3 -0.119 3.844 3.960 0.004 0.000 0.292 107 G C 0.789 175.680 174.900 -0.015 0.000 1.203 107 G CA 0.551 45.657 45.100 0.010 0.000 0.987 107 G HN 1.945 nan 8.290 nan 0.000 0.554 108 A N 0.753 123.576 122.820 0.005 0.000 2.278 108 A HA 0.634 4.957 4.320 0.004 0.000 0.212 108 A C 1.976 179.565 177.584 0.009 0.000 1.213 108 A CA 1.683 53.732 52.037 0.020 0.000 0.840 108 A CB -0.997 18.032 19.000 0.047 0.000 0.866 108 A HN 2.887 nan 8.150 nan 0.000 0.489 109 G N -1.313 107.418 108.800 -0.115 0.000 2.712 109 G HA2 0.013 3.975 3.960 0.004 0.000 0.683 109 G HA3 0.013 3.975 3.960 0.004 0.000 0.683 109 G C -0.672 174.110 174.900 -0.197 0.000 1.320 109 G CA -0.561 44.368 45.100 -0.286 0.000 0.847 109 G HN 0.500 nan 8.290 nan 0.000 0.553 110 F N 1.259 121.230 119.950 0.035 0.000 2.385 110 F HA 0.482 5.011 4.527 0.002 0.000 0.360 110 F C 0.936 176.555 175.800 -0.301 0.000 1.122 110 F CA -1.246 56.702 58.000 -0.087 0.000 1.090 110 F CB 1.282 40.271 39.000 -0.019 0.000 1.150 110 F HN 0.451 nan 8.300 nan 0.000 0.472 111 E N 3.735 123.636 120.200 -0.499 0.000 2.373 111 E HA 0.282 4.635 4.350 0.004 0.000 0.267 111 E C -0.157 176.049 176.600 -0.657 0.000 1.032 111 E CA -0.521 55.093 56.400 -1.309 0.000 0.889 111 E CB 0.956 29.970 29.700 -1.144 0.000 0.984 111 E HN 0.349 nan 8.360 nan 0.000 0.425 112 R N 1.118 121.227 120.500 -0.653 0.000 2.437 112 R HA 0.405 4.748 4.340 0.004 0.000 0.310 112 R C -0.334 175.990 176.300 0.041 0.000 0.955 112 R CA -0.793 55.292 56.100 -0.025 0.000 0.851 112 R CB 1.490 32.022 30.300 0.385 0.000 1.161 112 R HN 0.550 nan 8.270 nan 0.000 0.446 113 A N 2.975 125.801 122.820 0.009 0.000 2.507 113 A HA 0.037 4.360 4.320 0.004 0.000 0.235 113 A C 0.268 177.916 177.584 0.106 0.000 1.070 113 A CA 0.031 52.087 52.037 0.031 0.000 0.768 113 A CB 0.130 19.123 19.000 -0.012 0.000 1.011 113 A HN 0.676 nan 8.150 nan 0.000 0.502 114 E N 0.119 120.389 120.200 0.117 0.000 2.408 114 E HA 0.366 4.719 4.350 0.004 0.000 0.259 114 E C 1.059 177.721 176.600 0.104 0.000 1.110 114 E CA 0.639 57.127 56.400 0.146 0.000 0.929 114 E CB 0.247 30.026 29.700 0.131 0.000 0.971 114 E HN 1.354 nan 8.360 nan 0.000 0.438 115 G N 1.450 110.332 108.800 0.136 0.000 2.283 115 G HA2 -0.312 3.651 3.960 0.004 0.000 0.280 115 G HA3 -0.312 3.651 3.960 0.004 0.000 0.280 115 G C 0.558 175.485 174.900 0.045 0.000 1.029 115 G CA 0.641 45.808 45.100 0.113 0.000 0.840 115 G HN 0.380 nan 8.290 nan 0.000 0.505 116 S N -1.366 114.326 115.700 -0.014 0.000 2.540 116 S HA 0.413 4.885 4.470 0.004 0.000 0.218 116 S C 0.034 174.288 174.600 -0.577 0.000 0.977 116 S CA 0.149 58.155 58.200 -0.324 0.000 0.918 116 S CB 0.321 63.228 63.200 -0.488 0.000 0.806 116 S HN 0.538 nan 8.310 nan 0.000 0.496 117 Y N 0.120 120.503 120.300 0.138 0.000 2.492 117 Y HA 0.592 5.144 4.550 0.004 0.000 0.346 117 Y C -0.412 175.595 175.900 0.179 0.000 0.997 117 Y CA -1.108 57.079 58.100 0.146 0.000 1.025 117 Y CB 1.121 39.741 38.460 0.266 0.000 1.263 117 Y HN -0.087 nan 8.280 nan 0.000 0.454 118 I N 2.874 123.600 120.570 0.260 0.000 2.433 118 I HA 0.360 4.533 4.170 0.004 0.000 0.292 118 I C -1.237 175.018 176.117 0.230 0.000 1.001 118 I CA -0.893 60.553 61.300 0.244 0.000 1.119 118 I CB 1.526 39.609 38.000 0.139 0.000 1.289 118 I HN 0.548 nan 8.210 nan 0.000 0.438 119 Y N 6.034 126.465 120.300 0.219 0.000 2.360 119 Y HA 0.592 5.145 4.550 0.004 0.000 0.337 119 Y C -0.111 175.870 175.900 0.134 0.000 1.039 119 Y CA -0.651 57.568 58.100 0.199 0.000 1.109 119 Y CB 2.111 40.657 38.460 0.143 0.000 1.201 119 Y HN 0.398 nan 8.280 nan 0.000 0.458 120 I N 2.917 123.646 120.570 0.264 0.000 2.466 120 I HA 0.850 5.022 4.170 0.004 0.000 0.289 120 I C -1.321 174.913 176.117 0.195 0.000 1.026 120 I CA -0.314 61.100 61.300 0.189 0.000 1.078 120 I CB 0.820 38.897 38.000 0.128 0.000 1.249 120 I HN 0.718 nan 8.210 nan 0.000 0.429 121 A N 7.959 130.872 122.820 0.156 0.000 2.612 121 A HA 0.818 5.140 4.320 0.004 0.000 0.293 121 A C -2.990 174.613 177.584 0.032 0.000 1.075 121 A CA -1.301 50.806 52.037 0.118 0.000 0.680 121 A CB 1.592 20.654 19.000 0.104 0.000 1.279 121 A HN 0.426 nan 8.150 nan 0.000 0.411 122 P HA 0.007 nan 4.420 nan 0.000 0.267 122 P C -0.597 176.601 177.300 -0.169 0.000 1.200 122 P CA 0.054 62.895 63.100 -0.431 0.000 0.772 122 P CB 0.368 31.412 31.700 -1.094 0.000 0.855 123 N N 3.017 121.667 118.700 -0.083 0.000 3.050 123 N HA -0.018 4.724 4.740 0.004 0.000 0.289 123 N C 0.184 175.669 175.510 -0.041 0.000 1.209 123 N CA -0.080 52.944 53.050 -0.043 0.000 1.154 123 N CB -1.170 37.315 38.487 -0.004 0.000 1.444 123 N HN 0.321 nan 8.380 nan 0.000 0.529 124 N N 0.607 119.274 118.700 -0.054 0.000 2.167 124 N HA 0.171 4.913 4.740 0.004 0.000 0.234 124 N C 0.866 176.396 175.510 0.034 0.000 1.312 124 N CA 0.202 53.243 53.050 -0.015 0.000 0.861 124 N CB 0.121 38.587 38.487 -0.035 0.000 1.217 124 N HN 0.236 nan 8.380 nan 0.000 0.504 125 G N 0.652 109.453 108.800 0.002 0.000 2.194 125 G HA2 -0.312 3.651 3.960 0.004 0.000 0.236 125 G HA3 -0.312 3.651 3.960 0.004 0.000 0.236 125 G C 0.699 175.631 174.900 0.052 0.000 0.987 125 G CA 0.301 45.403 45.100 0.003 0.000 0.635 125 G HN 0.336 nan 8.290 nan 0.000 0.520 126 L N 0.712 121.987 121.223 0.087 0.000 2.189 126 L HA 0.167 4.510 4.340 0.004 0.000 0.214 126 L C 2.215 179.112 176.870 0.046 0.000 1.097 126 L CA 2.293 57.209 54.840 0.127 0.000 0.764 126 L CB -0.201 41.904 42.059 0.077 0.000 0.900 126 L HN 0.445 nan 8.230 nan 0.000 0.436 127 L N -1.488 119.690 121.223 -0.075 0.000 2.629 127 L HA 0.033 4.375 4.340 0.004 0.000 0.230 127 L C 1.842 178.559 176.870 -0.256 0.000 1.151 127 L CA 0.059 54.796 54.840 -0.171 0.000 0.924 127 L CB -0.752 41.195 42.059 -0.187 0.000 1.137 127 L HN 0.170 nan 8.230 nan 0.000 0.457 128 T N -0.259 114.066 114.554 -0.382 0.000 2.635 128 T HA -0.216 4.137 4.350 0.004 0.000 0.267 128 T C 2.042 176.513 174.700 -0.381 0.000 1.040 128 T CA 2.391 64.147 62.100 -0.574 0.000 1.156 128 T CB -0.225 67.800 68.868 -1.405 0.000 0.863 128 T HN 0.558 nan 8.240 nan 0.000 0.430 129 T N 0.398 114.785 114.554 -0.279 0.000 2.942 129 T HA 0.020 4.372 4.350 0.004 0.000 0.265 129 T C 2.061 176.674 174.700 -0.146 0.000 1.062 129 T CA 0.637 62.651 62.100 -0.143 0.000 1.139 129 T CB -0.808 68.053 68.868 -0.011 0.000 0.883 129 T HN 0.184 nan 8.240 nan 0.000 0.468 130 V N 1.961 121.776 119.914 -0.163 0.000 2.332 130 V HA -0.125 3.998 4.120 0.004 0.000 0.248 130 V C 2.749 178.795 176.094 -0.081 0.000 1.055 130 V CA 1.690 63.899 62.300 -0.151 0.000 1.038 130 V CB -0.749 30.768 31.823 -0.511 0.000 0.651 130 V HN 0.486 nan 8.190 nan 0.000 0.450 131 L N -0.574 120.575 121.223 -0.123 0.000 2.109 131 L HA -0.146 4.197 4.340 0.004 0.000 0.207 131 L C 2.551 179.413 176.870 -0.012 0.000 1.086 131 L CA 1.632 56.459 54.840 -0.021 0.000 0.760 131 L CB -0.568 41.462 42.059 -0.049 0.000 0.910 131 L HN 0.411 nan 8.230 nan 0.000 0.437 132 E N 0.380 120.527 120.200 -0.087 0.000 2.072 132 E HA -0.207 4.145 4.350 0.004 0.000 0.191 132 E C 1.959 178.484 176.600 -0.125 0.000 0.985 132 E CA 1.185 57.529 56.400 -0.094 0.000 0.801 132 E CB 0.227 29.859 29.700 -0.113 0.000 0.750 132 E HN 0.510 nan 8.360 nan 0.000 0.452 133 E N -0.821 119.251 120.200 -0.214 0.000 2.122 133 E HA -0.099 4.254 4.350 0.004 0.000 0.190 133 E C 1.872 178.244 176.600 -0.380 0.000 0.977 133 E CA 0.661 56.847 56.400 -0.357 0.000 0.820 133 E CB 0.067 29.448 29.700 -0.531 0.000 0.770 133 E HN 0.453 nan 8.360 nan 0.000 0.462 134 H N -0.270 118.792 119.070 -0.013 0.000 2.681 134 H HA 0.225 4.783 4.556 0.004 0.000 0.268 134 H C 1.241 176.606 175.328 0.061 0.000 0.967 134 H CA 0.880 56.948 56.048 0.033 0.000 1.233 134 H CB 0.821 30.616 29.762 0.056 0.000 1.445 134 H HN 0.175 nan 8.280 nan 0.000 0.494 135 G N 1.043 109.938 108.800 0.159 0.000 2.860 135 G HA2 -0.207 3.755 3.960 0.004 0.000 0.553 135 G HA3 -0.207 3.755 3.960 0.004 0.000 0.553 135 G C -0.770 174.286 174.900 0.261 0.000 1.439 135 G CA -0.085 45.104 45.100 0.149 0.000 0.879 135 G HN 0.573 nan 8.290 nan 0.000 0.545 136 Y N -2.737 117.593 120.300 0.050 0.000 2.588 136 Y HA 0.785 5.338 4.550 0.004 0.000 0.343 136 Y C 0.620 176.549 175.900 0.048 0.000 1.065 136 Y CA -1.332 56.805 58.100 0.061 0.000 1.038 136 Y CB 1.113 39.597 38.460 0.040 0.000 1.297 136 Y HN 0.450 nan 8.280 nan 0.000 0.467 137 L N 0.665 121.984 121.223 0.160 0.000 2.537 137 L HA 0.328 4.671 4.340 0.004 0.000 0.224 137 L C -0.431 176.501 176.870 0.103 0.000 1.065 137 L CA 0.355 55.234 54.840 0.065 0.000 0.860 137 L CB 0.406 42.527 42.059 0.103 0.000 1.086 137 L HN 0.852 nan 8.230 nan 0.000 0.482 138 E N -0.350 120.003 120.200 0.254 0.000 2.378 138 E HA 0.678 5.030 4.350 0.004 0.000 0.283 138 E C -1.422 175.242 176.600 0.106 0.000 0.979 138 E CA -0.883 55.603 56.400 0.144 0.000 0.795 138 E CB 2.056 31.866 29.700 0.184 0.000 1.221 138 E HN -0.074 nan 8.360 nan 0.000 0.428 139 A N 2.327 125.006 122.820 -0.235 0.000 2.398 139 A HA 0.723 5.045 4.320 0.004 0.000 0.301 139 A C -1.887 175.404 177.584 -0.488 0.000 1.041 139 A CA -0.587 51.295 52.037 -0.257 0.000 0.711 139 A CB 0.796 19.619 19.000 -0.295 0.000 1.240 139 A HN 0.535 nan 8.150 nan 0.000 0.420 140 Y N 0.052 120.366 120.300 0.023 0.000 2.545 140 Y HA 0.521 5.074 4.550 0.004 0.000 0.348 140 Y C 0.308 176.218 175.900 0.017 0.000 1.002 140 Y CA -0.690 57.427 58.100 0.029 0.000 1.039 140 Y CB 1.758 40.248 38.460 0.050 0.000 1.271 140 Y HN 0.779 nan 8.280 nan 0.000 0.467 141 E N 0.934 121.239 120.200 0.176 0.000 2.354 141 E HA 0.379 4.732 4.350 0.004 0.000 0.269 141 E C -1.254 175.409 176.600 0.105 0.000 1.036 141 E CA -0.419 56.047 56.400 0.109 0.000 0.876 141 E CB 0.950 30.696 29.700 0.077 0.000 1.009 141 E HN 0.442 nan 8.360 nan 0.000 0.416 142 V N 5.043 125.000 119.914 0.071 0.000 2.304 142 V HA 0.099 4.222 4.120 0.004 0.000 0.262 142 V C 0.916 177.005 176.094 -0.008 0.000 1.061 142 V CA 0.238 62.554 62.300 0.027 0.000 0.872 142 V CB 0.382 32.217 31.823 0.020 0.000 1.077 142 V HN 0.919 nan 8.190 nan 0.000 0.480 143 T N -0.718 113.827 114.554 -0.016 0.000 2.966 143 T HA 0.110 4.462 4.350 0.004 0.000 0.254 143 T C 0.978 175.645 174.700 -0.055 0.000 0.961 143 T CA 0.370 62.454 62.100 -0.027 0.000 0.915 143 T CB 0.383 69.254 68.868 0.005 0.000 1.186 143 T HN 0.481 nan 8.240 nan 0.000 0.505 144 S N 3.911 119.569 115.700 -0.070 0.000 2.533 144 S HA 0.224 4.696 4.470 0.004 0.000 0.282 144 S C -1.283 173.226 174.600 -0.151 0.000 1.304 144 S CA -1.184 56.962 58.200 -0.089 0.000 1.063 144 S CB 0.939 64.094 63.200 -0.074 0.000 0.881 144 S HN 0.177 nan 8.310 nan 0.000 0.493 145 P HA 0.008 nan 4.420 nan 0.000 0.237 145 P C 0.531 177.716 177.300 -0.190 0.000 1.178 145 P CA 0.619 63.639 63.100 -0.133 0.000 0.766 145 P CB 0.094 31.746 31.700 -0.080 0.000 0.876 146 K N 0.149 120.409 120.400 -0.234 0.000 2.211 146 K HA -0.045 4.277 4.320 0.004 0.000 0.203 146 K C 1.743 177.881 176.600 -0.770 0.000 1.050 146 K CA 1.620 57.686 56.287 -0.368 0.000 0.945 146 K CB -0.134 32.218 32.500 -0.247 0.000 0.732 146 K HN 0.179 nan 8.250 nan 0.000 0.451 147 V N -2.070 117.420 119.914 -0.707 0.000 3.502 147 V HA 0.309 4.432 4.120 0.004 0.000 0.288 147 V C 0.289 176.160 176.094 -0.372 0.000 1.461 147 V CA -0.578 61.243 62.300 -0.798 0.000 1.029 147 V CB -0.383 30.976 31.823 -0.774 0.000 0.843 147 V HN 0.155 nan 8.190 nan 0.000 0.438 148 I N -3.152 117.253 120.570 -0.276 0.000 3.042 148 I HA 0.826 4.999 4.170 0.004 0.000 0.310 148 I C -3.044 172.979 176.117 -0.156 0.000 1.117 148 I CA -2.757 58.429 61.300 -0.190 0.000 1.003 148 I CB 1.783 39.669 38.000 -0.190 0.000 1.228 148 I HN -0.205 nan 8.210 nan 0.000 0.443 149 P HA 0.173 nan 4.420 nan 0.000 0.269 149 P C -0.174 177.072 177.300 -0.090 0.000 1.209 149 P CA -0.018 63.023 63.100 -0.100 0.000 0.776 149 P CB 0.695 32.341 31.700 -0.090 0.000 0.876 150 E N 0.607 120.769 120.200 -0.063 0.000 2.107 150 E HA -0.131 4.222 4.350 0.004 0.000 0.191 150 E C 0.320 176.902 176.600 -0.030 0.000 0.982 150 E CA 0.958 57.330 56.400 -0.046 0.000 0.809 150 E CB 0.103 29.782 29.700 -0.034 0.000 0.756 150 E HN 0.489 nan 8.360 nan 0.000 0.459 151 Q N 1.237 121.023 119.800 -0.023 0.000 2.626 151 Q HA 0.258 4.600 4.340 0.004 0.000 0.239 151 Q C -2.437 173.565 176.000 0.002 0.000 1.101 151 Q CA -1.641 54.161 55.803 -0.002 0.000 0.918 151 Q CB 1.093 29.834 28.738 0.005 0.000 1.151 151 Q HN 0.104 nan 8.270 nan 0.000 0.531 152 P HA 0.067 nan 4.420 nan 0.000 0.276 152 P C -0.141 177.229 177.300 0.117 0.000 1.235 152 P CA -0.366 62.737 63.100 0.006 0.000 0.772 152 P CB 0.676 32.319 31.700 -0.094 0.000 0.871 153 E N 6.052 126.323 120.200 0.118 0.000 2.498 153 E HA -0.027 4.325 4.350 0.004 0.000 0.252 153 E C -1.296 175.440 176.600 0.227 0.000 1.025 153 E CA -1.231 55.264 56.400 0.157 0.000 0.938 153 E CB 0.147 29.950 29.700 0.172 0.000 0.947 153 E HN 0.307 nan 8.360 nan 0.000 0.478 154 P HA -0.190 nan 4.420 nan 0.000 0.216 154 P C 0.691 177.955 177.300 -0.060 0.000 1.150 154 P CA 1.571 64.693 63.100 0.037 0.000 0.843 154 P CB -0.017 31.683 31.700 0.000 0.000 0.787 155 T N -6.148 108.428 114.554 0.037 0.000 3.163 155 T HA 0.168 4.521 4.350 0.004 0.000 0.252 155 T C 0.242 175.018 174.700 0.127 0.000 1.056 155 T CA -0.218 61.891 62.100 0.015 0.000 0.947 155 T CB -0.629 68.233 68.868 -0.010 0.000 1.016 155 T HN -0.145 nan 8.240 nan 0.000 0.554 156 F N 1.381 121.371 119.950 0.065 0.000 2.541 156 F HA 0.449 4.979 4.527 0.004 0.000 0.368 156 F C -0.274 175.620 175.800 0.157 0.000 1.530 156 F CA -2.692 55.372 58.000 0.106 0.000 1.102 156 F CB 0.040 39.092 39.000 0.088 0.000 1.382 156 F HN -0.006 nan 8.300 nan 0.000 0.541 157 Y N -0.225 120.102 120.300 0.046 0.000 2.439 157 Y HA -0.081 4.472 4.550 0.004 0.000 0.292 157 Y C 2.473 178.284 175.900 -0.149 0.000 1.130 157 Y CA 1.025 58.946 58.100 -0.298 0.000 1.254 157 Y CB -0.696 37.209 38.460 -0.926 0.000 1.000 157 Y HN 0.126 nan 8.280 nan 0.000 0.554 158 S N -0.391 115.519 115.700 0.351 0.000 2.402 158 S HA -0.229 4.243 4.470 0.004 0.000 0.233 158 S C 2.189 176.933 174.600 0.241 0.000 1.030 158 S CA 1.478 59.961 58.200 0.470 0.000 1.003 158 S CB -0.093 63.462 63.200 0.592 0.000 0.813 158 S HN 0.447 nan 8.310 nan 0.000 0.477 159 R N 0.751 121.221 120.500 -0.050 0.000 2.057 159 R HA 0.009 4.351 4.340 0.004 0.000 0.224 159 R C 2.004 178.155 176.300 -0.249 0.000 1.136 159 R CA 0.964 56.817 56.100 -0.411 0.000 0.968 159 R CB -0.054 29.495 30.300 -1.251 0.000 0.863 159 R HN 0.259 nan 8.270 nan 0.000 0.433 160 E N 0.281 120.352 120.200 -0.215 0.000 2.072 160 E HA -0.141 4.211 4.350 0.004 0.000 0.191 160 E C 1.661 178.132 176.600 -0.214 0.000 0.985 160 E CA 1.063 57.335 56.400 -0.214 0.000 0.801 160 E CB 0.087 29.645 29.700 -0.237 0.000 0.750 160 E HN 0.360 nan 8.360 nan 0.000 0.452 161 M N -0.073 119.404 119.600 -0.204 0.000 2.333 161 M HA 0.135 4.617 4.480 0.004 0.000 0.257 161 M C 1.489 177.826 176.300 0.062 0.000 1.078 161 M CA 0.107 55.324 55.300 -0.139 0.000 1.005 161 M CB 0.844 33.290 32.600 -0.256 0.000 1.444 161 M HN -0.096 nan 8.290 nan 0.000 0.496 162 V N -1.058 118.901 119.914 0.075 0.000 3.442 162 V HA 0.292 4.415 4.120 0.004 0.000 0.205 162 V C 2.257 178.347 176.094 -0.006 0.000 1.320 162 V CA 0.964 63.335 62.300 0.118 0.000 1.306 162 V CB -0.836 31.149 31.823 0.270 0.000 1.267 162 V HN 0.263 nan 8.190 nan 0.000 0.538 163 A N 0.589 123.366 122.820 -0.073 0.000 1.873 163 A HA -0.194 4.129 4.320 0.004 0.000 0.218 163 A C 2.111 179.568 177.584 -0.212 0.000 1.193 163 A CA 2.385 54.272 52.037 -0.250 0.000 0.629 163 A CB -0.669 18.145 19.000 -0.309 0.000 0.826 163 A HN 0.494 nan 8.150 nan 0.000 0.447 164 I N 0.323 120.799 120.570 -0.157 0.000 2.113 164 I HA -0.160 4.012 4.170 0.004 0.000 0.238 164 I C -0.380 175.723 176.117 -0.023 0.000 1.070 164 I CA 1.692 62.928 61.300 -0.107 0.000 1.332 164 I CB -1.090 36.857 38.000 -0.087 0.000 1.044 164 I HN 0.284 nan 8.210 nan 0.000 0.402 165 P HA -0.118 nan 4.420 nan 0.000 0.221 165 P C 1.705 178.994 177.300 -0.017 0.000 1.150 165 P CA 1.703 64.788 63.100 -0.024 0.000 0.800 165 P CB -0.144 31.513 31.700 -0.071 0.000 0.787 166 S N 0.527 116.197 115.700 -0.050 0.000 2.382 166 S HA -0.120 4.353 4.470 0.004 0.000 0.228 166 S C 2.219 176.760 174.600 -0.097 0.000 1.027 166 S CA 1.281 59.442 58.200 -0.066 0.000 0.991 166 S CB -1.372 61.769 63.200 -0.099 0.000 0.823 166 S HN 0.143 nan 8.310 nan 0.000 0.469 167 A N 1.443 124.174 122.820 -0.148 0.000 1.968 167 A HA -0.012 4.311 4.320 0.004 0.000 0.217 167 A C 2.128 179.597 177.584 -0.191 0.000 1.169 167 A CA 1.099 53.013 52.037 -0.206 0.000 0.638 167 A CB -0.948 17.882 19.000 -0.283 0.000 0.812 167 A HN 0.709 nan 8.150 nan 0.000 0.446 168 H N -0.216 118.786 119.070 -0.115 0.000 2.389 168 H HA -0.012 4.546 4.556 0.004 0.000 0.299 168 H C 1.996 177.338 175.328 0.024 0.000 1.081 168 H CA 1.664 57.665 56.048 -0.078 0.000 1.345 168 H CB -0.124 29.494 29.762 -0.240 0.000 1.393 168 H HN 0.417 nan 8.280 nan 0.000 0.520 169 L N 0.140 121.430 121.223 0.112 0.000 2.093 169 L HA -0.091 4.252 4.340 0.004 0.000 0.208 169 L C 2.894 179.786 176.870 0.037 0.000 1.085 169 L CA 0.820 55.721 54.840 0.102 0.000 0.755 169 L CB -0.397 41.702 42.059 0.066 0.000 0.904 169 L HN 0.178 nan 8.230 nan 0.000 0.435 170 A N 0.025 122.832 122.820 -0.022 0.000 1.972 170 A HA -0.119 4.204 4.320 0.004 0.000 0.219 170 A C 2.323 179.887 177.584 -0.033 0.000 1.169 170 A CA 1.652 53.656 52.037 -0.055 0.000 0.635 170 A CB -0.556 18.381 19.000 -0.104 0.000 0.810 170 A HN 0.390 nan 8.150 nan 0.000 0.446 171 A N -2.075 120.736 122.820 -0.014 0.000 2.251 171 A HA 0.428 4.751 4.320 0.004 0.000 0.209 171 A C 1.652 179.257 177.584 0.035 0.000 1.187 171 A CA 1.155 53.191 52.037 -0.001 0.000 0.823 171 A CB -0.738 18.252 19.000 -0.016 0.000 0.846 171 A HN 1.848 nan 8.150 nan 0.000 0.486 172 G N -1.738 107.093 108.800 0.051 0.000 2.144 172 G HA2 -0.238 3.725 3.960 0.004 0.000 0.218 172 G HA3 -0.238 3.725 3.960 0.004 0.000 0.218 172 G C 0.036 174.971 174.900 0.059 0.000 0.988 172 G CA -0.081 45.041 45.100 0.037 0.000 0.659 172 G HN 0.637 nan 8.290 nan 0.000 0.522 173 F N 3.758 123.710 119.950 0.003 0.000 2.578 173 F HA 0.444 4.973 4.527 0.004 0.000 0.381 173 F C -0.981 174.799 175.800 -0.033 0.000 1.069 173 F CA -1.318 56.681 58.000 -0.002 0.000 1.231 173 F CB 0.590 39.608 39.000 0.030 0.000 1.086 173 F HN 0.038 nan 8.300 nan 0.000 0.564 174 P HA -0.090 nan 4.420 nan 0.000 0.263 174 P C 0.687 177.919 177.300 -0.113 0.000 1.195 174 P CA -0.051 62.890 63.100 -0.265 0.000 0.762 174 P CB 1.002 32.482 31.700 -0.366 0.000 0.799 175 L N 4.610 125.797 121.223 -0.061 0.000 2.043 175 L HA -0.240 4.102 4.340 0.004 0.000 0.212 175 L C 2.199 178.822 176.870 -0.412 0.000 1.075 175 L CA 2.724 57.515 54.840 -0.082 0.000 0.752 175 L CB -1.390 40.672 42.059 0.006 0.000 0.891 175 L HN 0.465 nan 8.230 nan 0.000 0.432 176 S N -2.142 113.234 115.700 -0.541 0.000 2.555 176 S HA -0.057 4.416 4.470 0.004 0.000 0.230 176 S C 1.446 175.761 174.600 -0.475 0.000 0.978 176 S CA 0.721 58.368 58.200 -0.922 0.000 0.934 176 S CB -0.534 62.428 63.200 -0.397 0.000 0.766 176 S HN 0.664 nan 8.310 nan 0.000 0.533 177 E N 0.873 120.935 120.200 -0.231 0.000 2.481 177 E HA 0.086 4.439 4.350 0.004 0.000 0.198 177 E C 1.650 178.351 176.600 0.169 0.000 1.027 177 E CA 0.329 56.712 56.400 -0.028 0.000 0.900 177 E CB 0.566 30.192 29.700 -0.122 0.000 0.993 177 E HN 0.620 nan 8.360 nan 0.000 0.482 178 V N -2.428 117.534 119.914 0.080 0.000 2.871 178 V HA 0.240 4.363 4.120 0.004 0.000 0.256 178 V C 0.890 177.000 176.094 0.026 0.000 1.082 178 V CA 1.004 63.331 62.300 0.046 0.000 1.105 178 V CB -0.090 31.741 31.823 0.013 0.000 0.713 178 V HN 0.173 nan 8.190 nan 0.000 0.473 179 G N 0.637 109.464 108.800 0.044 0.000 2.333 179 G HA2 0.323 4.286 3.960 0.004 0.000 0.288 179 G HA3 0.323 4.286 3.960 0.004 0.000 0.288 179 G C -0.666 174.331 174.900 0.161 0.000 1.286 179 G CA -0.696 44.453 45.100 0.082 0.000 0.865 179 G HN 0.763 nan 8.290 nan 0.000 0.506 180 R N 0.386 120.979 120.500 0.154 0.000 2.641 180 R HA 0.513 4.856 4.340 0.004 0.000 0.269 180 R C -2.312 174.133 176.300 0.241 0.000 1.074 180 R CA -0.905 55.301 56.100 0.178 0.000 1.133 180 R CB 0.631 30.991 30.300 0.099 0.000 1.029 180 R HN 0.333 nan 8.270 nan 0.000 0.488 181 P HA 0.005 nan 4.420 nan 0.000 0.268 181 P C -0.701 176.557 177.300 -0.071 0.000 1.205 181 P CA 0.139 63.203 63.100 -0.059 0.000 0.771 181 P CB 0.633 32.297 31.700 -0.059 0.000 0.858 182 L N 2.679 123.816 121.223 -0.144 0.000 2.309 182 L HA 0.342 4.685 4.340 0.004 0.000 0.282 182 L C 1.041 177.839 176.870 -0.121 0.000 1.036 182 L CA -0.719 54.050 54.840 -0.119 0.000 0.806 182 L CB 0.975 42.961 42.059 -0.122 0.000 1.220 182 L HN 0.315 nan 8.230 nan 0.000 0.429 183 E N 0.728 120.835 120.200 -0.156 0.000 2.349 183 E HA -0.026 4.326 4.350 0.004 0.000 0.262 183 E C 0.187 176.682 176.600 -0.174 0.000 1.088 183 E CA -0.245 56.075 56.400 -0.134 0.000 0.899 183 E CB 1.137 30.768 29.700 -0.115 0.000 1.044 183 E HN 0.539 nan 8.360 nan 0.000 0.420 184 D N 0.913 121.313 120.400 -0.000 0.000 2.133 184 D HA -0.261 4.381 4.640 0.004 0.000 0.195 184 D C 1.706 178.003 176.300 -0.006 0.000 0.997 184 D CA 1.678 55.721 54.000 0.073 0.000 0.840 184 D CB 0.084 40.969 40.800 0.142 0.000 0.947 184 D HN 0.667 nan 8.370 nan 0.000 0.452 185 H N -0.122 118.962 119.070 0.024 0.000 2.489 185 H HA -0.001 4.558 4.556 0.004 0.000 0.293 185 H C 1.239 176.568 175.328 0.001 0.000 1.066 185 H CA 1.174 57.227 56.048 0.008 0.000 1.305 185 H CB -0.331 29.436 29.762 0.008 0.000 1.386 185 H HN 0.369 nan 8.280 nan 0.000 0.551 186 E N 1.061 120.982 120.200 -0.464 0.000 2.427 186 E HA 0.103 4.455 4.350 0.004 0.000 0.196 186 E C 0.361 176.884 176.600 -0.128 0.000 1.028 186 E CA 0.078 56.323 56.400 -0.258 0.000 0.864 186 E CB 0.293 29.811 29.700 -0.304 0.000 0.813 186 E HN 0.532 nan 8.360 nan 0.000 0.514 187 I N 2.368 122.862 120.570 -0.126 0.000 2.301 187 I HA 0.058 4.231 4.170 0.004 0.000 0.292 187 I C 0.016 176.082 176.117 -0.086 0.000 1.046 187 I CA -0.594 60.634 61.300 -0.120 0.000 1.282 187 I CB 1.128 39.019 38.000 -0.182 0.000 1.409 187 I HN -0.242 nan 8.210 nan 0.000 0.484 188 V N 7.151 127.024 119.914 -0.069 0.000 2.655 188 V HA 0.154 4.277 4.120 0.004 0.000 0.300 188 V C 0.389 176.428 176.094 -0.091 0.000 1.044 188 V CA 0.026 62.297 62.300 -0.048 0.000 1.095 188 V CB 0.785 32.598 31.823 -0.017 0.000 0.952 188 V HN 0.643 nan 8.190 nan 0.000 0.485 189 R N 3.192 123.639 120.500 -0.089 0.000 2.740 189 R HA 0.624 4.966 4.340 0.004 0.000 0.282 189 R C -0.712 175.531 176.300 -0.096 0.000 0.969 189 R CA -0.554 55.433 56.100 -0.188 0.000 0.918 189 R CB 1.605 31.793 30.300 -0.186 0.000 1.175 189 R HN 0.624 nan 8.270 nan 0.000 0.464 190 F N -0.014 119.923 119.950 -0.022 0.000 2.375 190 F HA 0.424 4.954 4.527 0.004 0.000 0.333 190 F C 0.209 175.998 175.800 -0.018 0.000 1.104 190 F CA -1.561 56.428 58.000 -0.018 0.000 1.149 190 F CB 0.303 39.291 39.000 -0.021 0.000 1.190 190 F HN 0.549 nan 8.300 nan 0.000 0.533 191 N N 2.298 121.145 118.700 0.245 0.000 2.483 191 N HA 0.246 4.989 4.740 0.004 0.000 0.264 191 N C -0.846 174.801 175.510 0.229 0.000 1.197 191 N CA -0.814 52.336 53.050 0.166 0.000 0.927 191 N CB 0.725 39.269 38.487 0.094 0.000 1.065 191 N HN 0.639 nan 8.380 nan 0.000 0.461 192 R N 1.761 122.369 120.500 0.180 0.000 2.407 192 R HA 0.346 4.689 4.340 0.004 0.000 0.303 192 R C -2.196 174.143 176.300 0.066 0.000 0.981 192 R CA -1.779 54.408 56.100 0.146 0.000 0.905 192 R CB 0.878 31.277 30.300 0.164 0.000 1.099 192 R HN 0.562 nan 8.270 nan 0.000 0.459 193 P HA 0.064 nan 4.420 nan 0.000 0.267 193 P C -0.985 176.330 177.300 0.024 0.000 1.205 193 P CA -0.148 62.963 63.100 0.018 0.000 0.765 193 P CB 0.836 32.535 31.700 -0.002 0.000 0.828 194 A N 3.056 125.889 122.820 0.022 0.000 2.340 194 A HA 0.347 4.669 4.320 0.004 0.000 0.268 194 A C -0.052 177.546 177.584 0.023 0.000 1.100 194 A CA -0.577 51.473 52.037 0.022 0.000 0.803 194 A CB 0.415 19.425 19.000 0.016 0.000 1.043 194 A HN 0.411 nan 8.150 nan 0.000 0.488 195 V N 3.626 123.557 119.914 0.029 0.000 2.427 195 V HA 0.182 4.304 4.120 0.004 0.000 0.268 195 V C 0.640 176.745 176.094 0.017 0.000 1.046 195 V CA -0.029 62.288 62.300 0.029 0.000 0.970 195 V CB 0.027 31.875 31.823 0.043 0.000 1.001 195 V HN 1.056 nan 8.190 nan 0.000 0.476 196 E N 4.711 124.919 120.200 0.014 0.000 2.446 196 E HA 0.635 4.988 4.350 0.004 0.000 0.251 196 E C -0.702 175.902 176.600 0.007 0.000 1.087 196 E CA -1.030 55.376 56.400 0.009 0.000 0.937 196 E CB 1.699 31.404 29.700 0.008 0.000 1.254 196 E HN 0.555 nan 8.360 nan 0.000 0.479 197 Q N -0.043 119.760 119.800 0.004 0.000 2.372 197 Q HA 0.299 4.642 4.340 0.004 0.000 0.273 197 Q C -2.032 173.969 176.000 0.002 0.000 1.078 197 Q CA -0.645 55.160 55.803 0.002 0.000 0.806 197 Q CB 2.019 30.757 28.738 -0.000 0.000 1.332 197 Q HN 0.553 nan 8.270 nan 0.000 0.435 198 D N 2.178 122.579 120.400 0.002 0.000 2.375 198 D HA 0.481 5.123 4.640 0.004 0.000 0.241 198 D C 0.107 176.407 176.300 0.000 0.000 1.361 198 D CA 1.022 55.023 54.000 0.001 0.000 0.995 198 D CB 0.827 41.628 40.800 0.002 0.000 1.312 198 D HN 0.797 nan 8.370 nan 0.000 0.576 199 G N 3.323 112.123 108.800 -0.001 0.000 2.527 199 G HA2 -0.283 3.679 3.960 0.004 0.000 0.268 199 G HA3 -0.283 3.679 3.960 0.004 0.000 0.268 199 G C 0.623 175.522 174.900 -0.002 0.000 1.175 199 G CA 0.045 45.144 45.100 -0.002 0.000 0.962 199 G HN 0.474 nan 8.290 nan 0.000 0.560 200 E N 1.340 121.539 120.200 -0.003 0.000 2.481 200 E HA 0.457 4.809 4.350 0.004 0.000 0.198 200 E C 1.351 177.949 176.600 -0.003 0.000 1.027 200 E CA 0.682 57.079 56.400 -0.004 0.000 0.900 200 E CB 0.437 30.134 29.700 -0.005 0.000 0.993 200 E HN 0.906 nan 8.360 nan 0.000 0.482 201 A N 1.134 123.953 122.820 -0.001 0.000 2.401 201 A HA 0.403 4.726 4.320 0.004 0.000 0.259 201 A C 0.015 177.600 177.584 0.002 0.000 1.103 201 A CA -0.253 51.785 52.037 0.001 0.000 0.789 201 A CB 0.237 19.239 19.000 0.004 0.000 1.035 201 A HN 0.160 nan 8.150 nan 0.000 0.491 202 L N 2.879 124.103 121.223 0.002 0.000 2.292 202 L HA 0.423 4.766 4.340 0.004 0.000 0.284 202 L C -0.601 176.275 176.870 0.010 0.000 1.065 202 L CA -0.539 54.304 54.840 0.004 0.000 0.806 202 L CB 1.553 43.613 42.059 0.002 0.000 1.175 202 L HN 0.437 nan 8.230 nan 0.000 0.431 203 V N 2.982 122.903 119.914 0.012 0.000 2.417 203 V HA 0.804 4.926 4.120 0.004 0.000 0.291 203 V C 0.454 176.559 176.094 0.017 0.000 1.024 203 V CA -0.223 62.085 62.300 0.014 0.000 0.861 203 V CB 1.170 33.000 31.823 0.011 0.000 0.985 203 V HN 0.953 nan 8.190 nan 0.000 0.436 204 G N 3.187 111.999 108.800 0.020 0.000 3.107 204 G HA2 0.823 4.786 3.960 0.004 0.000 0.233 204 G HA3 0.823 4.786 3.960 0.004 0.000 0.233 204 G C -0.802 174.107 174.900 0.015 0.000 1.168 204 G CA 0.095 45.207 45.100 0.020 0.000 0.801 204 G HN 1.071 nan 8.290 nan 0.000 0.605 205 V N -2.610 117.310 119.914 0.009 0.000 3.141 205 V HA 0.805 4.928 4.120 0.004 0.000 0.312 205 V C -0.377 175.718 176.094 0.001 0.000 1.157 205 V CA -1.111 61.191 62.300 0.003 0.000 1.041 205 V CB 1.462 33.279 31.823 -0.010 0.000 1.071 205 V HN 0.617 nan 8.190 nan 0.000 0.441 206 V N 2.540 122.456 119.914 0.003 0.000 2.427 206 V HA 0.256 4.378 4.120 0.004 0.000 0.268 206 V C 1.510 177.593 176.094 -0.019 0.000 1.046 206 V CA 0.843 63.144 62.300 0.003 0.000 0.970 206 V CB 0.567 32.395 31.823 0.007 0.000 1.001 206 V HN 1.191 nan 8.190 nan 0.000 0.476 207 S N 3.304 118.989 115.700 -0.025 0.000 2.501 207 S HA 0.510 4.983 4.470 0.004 0.000 0.220 207 S C 0.602 175.178 174.600 -0.039 0.000 0.997 207 S CA 0.345 58.509 58.200 -0.060 0.000 0.919 207 S CB 0.333 63.455 63.200 -0.130 0.000 0.778 207 S HN 1.279 nan 8.310 nan 0.000 0.523 208 A N 0.700 123.516 122.820 -0.006 0.000 2.590 208 A HA 0.580 4.903 4.320 0.004 0.000 0.296 208 A C -1.310 176.158 177.584 -0.192 0.000 1.050 208 A CA -0.827 51.164 52.037 -0.076 0.000 0.697 208 A CB 0.554 19.541 19.000 -0.022 0.000 1.277 208 A HN 0.174 nan 8.150 nan 0.000 0.411 209 I N 1.794 122.179 120.570 -0.309 0.000 2.365 209 I HA 0.258 4.431 4.170 0.004 0.000 0.291 209 I C -0.134 175.525 176.117 -0.763 0.000 1.004 209 I CA -0.105 60.906 61.300 -0.482 0.000 1.311 209 I CB 1.319 39.066 38.000 -0.420 0.000 1.401 209 I HN 0.754 nan 8.210 nan 0.000 0.491 210 D N 6.258 126.172 120.400 -0.811 0.000 2.494 210 D HA 0.103 4.746 4.640 0.004 0.000 0.217 210 D C 0.063 176.085 176.300 -0.463 0.000 1.153 210 D CA -0.184 53.316 54.000 -0.834 0.000 0.954 210 D CB 0.108 40.278 40.800 -1.050 0.000 1.034 210 D HN 0.241 nan 8.370 nan 0.000 0.518 211 H N 3.430 122.345 119.070 -0.258 0.000 2.732 211 H HA 0.184 4.742 4.556 0.004 0.000 0.351 211 H C -1.437 173.599 175.328 -0.486 0.000 1.090 211 H CA -1.494 54.422 56.048 -0.221 0.000 1.431 211 H CB 0.912 30.588 29.762 -0.143 0.000 1.447 211 H HN 0.426 nan 8.280 nan 0.000 0.582 212 P HA 0.094 nan 4.420 nan 0.000 0.263 212 P C 0.383 177.593 177.300 -0.151 0.000 1.448 212 P CA 0.146 63.077 63.100 -0.281 0.000 0.983 212 P CB 0.085 31.578 31.700 -0.344 0.000 1.481 213 F N 0.219 120.194 119.950 0.041 0.000 2.569 213 F HA 0.348 4.878 4.527 0.004 0.000 0.295 213 F C 1.916 177.556 175.800 -0.267 0.000 1.115 213 F CA 0.575 58.521 58.000 -0.090 0.000 1.450 213 F CB -1.124 37.774 39.000 -0.169 0.000 1.107 213 F HN 0.097 nan 8.300 nan 0.000 0.563 214 G N 0.830 109.441 108.800 -0.315 0.000 2.160 214 G HA2 -0.277 3.686 3.960 0.004 0.000 0.244 214 G HA3 -0.277 3.686 3.960 0.004 0.000 0.244 214 G C -0.048 174.616 174.900 -0.392 0.000 1.022 214 G CA -0.205 44.400 45.100 -0.825 0.000 0.741 214 G HN 0.291 nan 8.290 nan 0.000 0.508 215 N N -0.585 117.999 118.700 -0.193 0.000 2.503 215 N HA 0.446 5.189 4.740 0.004 0.000 0.267 215 N C 0.159 175.578 175.510 -0.152 0.000 1.214 215 N CA -0.074 52.957 53.050 -0.032 0.000 0.959 215 N CB 1.737 40.375 38.487 0.252 0.000 1.142 215 N HN 0.104 nan 8.380 nan 0.000 0.455 216 V N 1.830 121.746 119.914 0.004 0.000 2.417 216 V HA 0.301 4.423 4.120 0.004 0.000 0.291 216 V C -0.778 175.436 176.094 0.200 0.000 1.024 216 V CA -0.723 61.569 62.300 -0.013 0.000 0.861 216 V CB 0.886 32.687 31.823 -0.038 0.000 0.985 216 V HN 0.524 nan 8.190 nan 0.000 0.436 217 W N 3.223 124.479 121.300 -0.073 0.000 2.475 217 W HA 0.632 5.294 4.660 0.003 0.000 0.317 217 W C 0.552 177.003 176.519 -0.114 0.000 1.046 217 W CA -1.023 56.264 57.345 -0.096 0.000 1.215 217 W CB 1.644 31.059 29.460 -0.074 0.000 1.335 217 W HN 0.658 nan 8.180 nan 0.000 0.471 218 T N -0.463 114.139 114.554 0.080 0.000 2.944 218 T HA 0.207 4.560 4.350 0.004 0.000 0.284 218 T C 0.879 175.558 174.700 -0.035 0.000 1.010 218 T CA -0.658 61.454 62.100 0.020 0.000 1.025 218 T CB 1.394 70.276 68.868 0.024 0.000 1.079 218 T HN 0.378 nan 8.240 nan 0.000 0.516 219 N N 0.668 119.349 118.700 -0.032 0.000 2.398 219 N HA 0.027 4.769 4.740 0.004 0.000 0.188 219 N C 0.113 175.781 175.510 0.263 0.000 1.122 219 N CA -0.169 52.868 53.050 -0.023 0.000 0.866 219 N CB -0.557 37.903 38.487 -0.044 0.000 0.970 219 N HN 0.739 nan 8.380 nan 0.000 0.462 220 I N 1.797 122.491 120.570 0.206 0.000 2.421 220 I HA 0.030 4.202 4.170 0.004 0.000 0.291 220 I C 0.312 176.532 176.117 0.172 0.000 1.089 220 I CA -0.362 61.032 61.300 0.157 0.000 1.354 220 I CB -0.169 37.863 38.000 0.053 0.000 1.413 220 I HN 0.111 nan 8.210 nan 0.000 0.513 221 H N 5.642 124.702 119.070 -0.017 0.000 2.482 221 H HA 0.234 4.792 4.556 0.004 0.000 0.344 221 H C 1.308 176.481 175.328 -0.257 0.000 1.151 221 H CA -0.274 55.582 56.048 -0.319 0.000 1.300 221 H CB 1.075 30.546 29.762 -0.484 0.000 1.494 221 H HN 0.469 nan 8.280 nan 0.000 0.542 222 R N 0.786 120.756 120.500 -0.884 0.000 2.190 222 R HA -0.262 4.080 4.340 0.004 0.000 0.255 222 R C 1.539 177.708 176.300 -0.219 0.000 1.143 222 R CA 2.809 58.580 56.100 -0.549 0.000 0.965 222 R CB -0.851 29.054 30.300 -0.658 0.000 0.889 222 R HN 0.891 nan 8.270 nan 0.000 0.448 223 T N -1.596 112.965 114.554 0.012 0.000 2.821 223 T HA -0.104 4.249 4.350 0.004 0.000 0.267 223 T C 1.483 176.176 174.700 -0.012 0.000 1.046 223 T CA 1.411 63.530 62.100 0.030 0.000 1.139 223 T CB -0.346 68.561 68.868 0.066 0.000 0.871 223 T HN 0.286 nan 8.240 nan 0.000 0.454 224 D N 1.419 121.819 120.400 0.001 0.000 2.144 224 D HA 0.000 4.642 4.640 0.004 0.000 0.199 224 D C 2.170 178.447 176.300 -0.038 0.000 0.984 224 D CA 0.868 54.862 54.000 -0.010 0.000 0.834 224 D CB -0.152 40.656 40.800 0.014 0.000 0.955 224 D HN 0.387 nan 8.370 nan 0.000 0.465 225 L N 1.109 122.289 121.223 -0.072 0.000 1.961 225 L HA -0.176 4.166 4.340 0.004 0.000 0.209 225 L C 2.692 179.512 176.870 -0.082 0.000 1.075 225 L CA 1.390 56.176 54.840 -0.090 0.000 0.749 225 L CB -0.686 41.286 42.059 -0.144 0.000 0.890 225 L HN 0.060 nan 8.230 nan 0.000 0.433 226 E N 0.662 120.804 120.200 -0.097 0.000 2.171 226 E HA -0.320 4.033 4.350 0.004 0.000 0.197 226 E C 2.074 178.643 176.600 -0.053 0.000 0.997 226 E CA 1.476 57.828 56.400 -0.079 0.000 0.810 226 E CB -0.381 29.268 29.700 -0.086 0.000 0.738 226 E HN 0.406 nan 8.360 nan 0.000 0.467 227 K N 0.893 121.265 120.400 -0.045 0.000 2.147 227 K HA -0.072 4.250 4.320 0.004 0.000 0.205 227 K C 1.856 178.439 176.600 -0.029 0.000 1.049 227 K CA 1.167 57.434 56.287 -0.033 0.000 0.936 227 K CB -0.094 32.390 32.500 -0.028 0.000 0.722 227 K HN 0.223 nan 8.250 nan 0.000 0.446 228 A N 0.013 122.813 122.820 -0.032 0.000 2.275 228 A HA 0.250 4.572 4.320 0.004 0.000 0.212 228 A C 0.867 178.433 177.584 -0.029 0.000 1.201 228 A CA 0.626 52.647 52.037 -0.027 0.000 0.843 228 A CB 0.104 19.089 19.000 -0.025 0.000 0.873 228 A HN 0.455 nan 8.150 nan 0.000 0.492 229 G N -0.700 108.079 108.800 -0.035 0.000 2.270 229 G HA2 -0.124 3.839 3.960 0.004 0.000 0.224 229 G HA3 -0.124 3.839 3.960 0.004 0.000 0.224 229 G C -0.439 174.438 174.900 -0.039 0.000 1.079 229 G CA 0.055 45.135 45.100 -0.033 0.000 0.807 229 G HN 0.370 nan 8.290 nan 0.000 0.492 230 I N 0.698 121.234 120.570 -0.057 0.000 2.447 230 I HA 0.717 4.889 4.170 0.004 0.000 0.287 230 I C 0.739 176.794 176.117 -0.104 0.000 1.023 230 I CA 0.103 61.361 61.300 -0.070 0.000 1.083 230 I CB 1.952 39.906 38.000 -0.076 0.000 1.245 230 I HN 0.320 nan 8.210 nan 0.000 0.434 231 G N 2.907 111.655 108.800 -0.087 0.000 3.042 231 G HA2 0.319 4.281 3.960 0.004 0.000 0.278 231 G HA3 0.319 4.281 3.960 0.004 0.000 0.278 231 G C -0.287 174.564 174.900 -0.080 0.000 1.371 231 G CA -0.341 44.693 45.100 -0.110 0.000 1.009 231 G HN 0.385 nan 8.290 nan 0.000 0.523 232 Y N 0.290 120.567 120.300 -0.038 0.000 2.736 232 Y HA 0.014 4.567 4.550 0.005 0.000 0.298 232 Y C 2.334 178.221 175.900 -0.022 0.000 1.156 232 Y CA 1.388 59.467 58.100 -0.034 0.000 1.384 232 Y CB 0.185 38.624 38.460 -0.036 0.000 0.976 232 Y HN 0.481 nan 8.280 nan 0.000 0.556 233 G N -1.547 107.322 108.800 0.115 0.000 2.944 233 G HA2 0.297 4.259 3.960 0.004 0.000 0.220 233 G HA3 0.297 4.259 3.960 0.004 0.000 0.220 233 G C 0.403 175.331 174.900 0.046 0.000 1.100 233 G CA 0.255 45.399 45.100 0.074 0.000 0.780 233 G HN 0.331 nan 8.290 nan 0.000 0.539 234 A N 0.970 123.806 122.820 0.027 0.000 2.491 234 A HA 0.494 4.817 4.320 0.004 0.000 0.261 234 A C 0.502 178.097 177.584 0.018 0.000 1.101 234 A CA -0.330 51.713 52.037 0.011 0.000 0.772 234 A CB 0.017 19.010 19.000 -0.012 0.000 1.043 234 A HN 0.320 nan 8.150 nan 0.000 0.501 235 R N 1.968 122.480 120.500 0.021 0.000 2.399 235 R HA 0.298 4.640 4.340 0.004 0.000 0.324 235 R C -0.743 175.571 176.300 0.022 0.000 1.030 235 R CA 0.406 56.522 56.100 0.027 0.000 0.984 235 R CB -0.057 30.259 30.300 0.025 0.000 0.961 235 R HN 0.687 nan 8.270 nan 0.000 0.433 236 L N 3.182 124.423 121.223 0.029 0.000 2.342 236 L HA 0.546 4.888 4.340 0.004 0.000 0.271 236 L C 0.143 177.040 176.870 0.045 0.000 1.008 236 L CA -0.968 53.888 54.840 0.027 0.000 0.818 236 L CB 1.957 44.025 42.059 0.015 0.000 1.296 236 L HN 0.445 nan 8.230 nan 0.000 0.427 237 R N 2.422 122.946 120.500 0.041 0.000 2.229 237 R HA 0.512 4.855 4.340 0.004 0.000 0.332 237 R C -1.532 174.809 176.300 0.068 0.000 0.989 237 R CA -0.705 55.427 56.100 0.055 0.000 0.842 237 R CB 1.082 31.401 30.300 0.033 0.000 1.119 237 R HN 0.397 nan 8.270 nan 0.000 0.456 238 L N 4.433 125.727 121.223 0.118 0.000 2.316 238 L HA 0.426 4.768 4.340 0.004 0.000 0.280 238 L C -1.088 175.903 176.870 0.202 0.000 1.006 238 L CA 0.022 54.945 54.840 0.138 0.000 0.836 238 L CB 1.860 43.999 42.059 0.134 0.000 1.221 238 L HN 0.593 nan 8.230 nan 0.000 0.418 239 T N 6.301 120.930 114.554 0.125 0.000 2.795 239 T HA 0.620 4.973 4.350 0.004 0.000 0.282 239 T C -0.185 174.587 174.700 0.120 0.000 0.980 239 T CA -0.332 61.831 62.100 0.104 0.000 1.012 239 T CB 0.897 69.786 68.868 0.036 0.000 0.936 239 T HN 0.399 nan 8.240 nan 0.000 0.457 240 L N 2.558 123.874 121.223 0.155 0.000 2.346 240 L HA 0.434 4.776 4.340 0.004 0.000 0.274 240 L C 0.629 177.550 176.870 0.086 0.000 1.007 240 L CA -0.723 54.200 54.840 0.139 0.000 0.818 240 L CB 1.446 43.637 42.059 0.220 0.000 1.284 240 L HN 0.666 nan 8.230 nan 0.000 0.424 241 D N 2.162 122.600 120.400 0.064 0.000 3.077 241 D HA -0.205 4.437 4.640 0.004 0.000 0.217 241 D C 1.092 177.407 176.300 0.025 0.000 1.162 241 D CA 1.640 55.666 54.000 0.043 0.000 0.943 241 D CB -0.608 40.222 40.800 0.050 0.000 1.122 241 D HN 1.098 nan 8.370 nan 0.000 0.413 242 G N -2.628 106.185 108.800 0.022 0.000 2.168 242 G HA2 -0.315 3.647 3.960 0.004 0.000 0.263 242 G HA3 -0.315 3.647 3.960 0.004 0.000 0.263 242 G C 0.963 175.859 174.900 -0.007 0.000 0.977 242 G CA 0.931 46.036 45.100 0.008 0.000 0.659 242 G HN 0.871 nan 8.290 nan 0.000 0.533 243 V N -0.494 119.411 119.914 -0.015 0.000 3.279 243 V HA 0.358 4.480 4.120 0.004 0.000 0.213 243 V C 1.347 177.384 176.094 -0.095 0.000 1.335 243 V CA 0.480 62.752 62.300 -0.047 0.000 1.317 243 V CB 0.046 31.843 31.823 -0.043 0.000 1.209 243 V HN 0.225 nan 8.190 nan 0.000 0.525 244 L N 4.421 125.578 121.223 -0.111 0.000 2.325 244 L HA 0.321 4.664 4.340 0.004 0.000 0.284 244 L C -2.478 174.197 176.870 -0.324 0.000 1.089 244 L CA -1.225 53.452 54.840 -0.271 0.000 0.836 244 L CB 0.676 42.573 42.059 -0.271 0.000 1.184 244 L HN 0.219 nan 8.230 nan 0.000 0.444 245 P HA 0.441 nan 4.420 nan 0.000 0.292 245 P C -1.135 175.832 177.300 -0.555 0.000 1.283 245 P CA -0.352 62.572 63.100 -0.295 0.000 0.835 245 P CB 1.085 32.680 31.700 -0.174 0.000 1.017 246 F N 0.236 120.183 119.950 -0.005 0.000 2.576 246 F HA 0.513 5.043 4.527 0.004 0.000 0.313 246 F C 0.523 176.335 175.800 0.020 0.000 1.078 246 F CA -0.515 57.494 58.000 0.015 0.000 0.921 246 F CB 2.556 41.576 39.000 0.034 0.000 1.232 246 F HN 0.196 nan 8.300 nan 0.000 0.459 247 E N 1.345 121.672 120.200 0.212 0.000 2.290 247 E HA 0.820 5.172 4.350 0.004 0.000 0.274 247 E C -1.500 175.173 176.600 0.122 0.000 0.889 247 E CA -0.970 55.507 56.400 0.128 0.000 0.760 247 E CB 2.545 32.289 29.700 0.072 0.000 1.206 247 E HN 0.757 nan 8.360 nan 0.000 0.419 248 A N 3.338 126.216 122.820 0.097 0.000 2.581 248 A HA 0.468 4.790 4.320 0.004 0.000 0.294 248 A C -2.932 174.694 177.584 0.070 0.000 1.035 248 A CA -1.181 50.909 52.037 0.087 0.000 0.684 248 A CB 1.176 20.240 19.000 0.107 0.000 1.282 248 A HN 0.341 nan 8.150 nan 0.000 0.417 249 P HA 0.342 nan 4.420 nan 0.000 0.271 249 P C -0.340 177.004 177.300 0.074 0.000 1.218 249 P CA -0.157 62.978 63.100 0.059 0.000 0.780 249 P CB 0.633 32.366 31.700 0.055 0.000 0.901 250 L N 3.663 124.927 121.223 0.069 0.000 2.477 250 L HA 0.235 4.578 4.340 0.004 0.000 0.272 250 L C 0.377 177.373 176.870 0.211 0.000 1.157 250 L CA 1.124 56.018 54.840 0.091 0.000 0.889 250 L CB -0.376 41.681 42.059 -0.003 0.000 1.158 250 L HN 0.564 nan 8.230 nan 0.000 0.473 251 T N 1.974 116.669 114.554 0.235 0.000 2.906 251 T HA 0.571 4.923 4.350 0.004 0.000 0.295 251 T C -2.213 172.608 174.700 0.202 0.000 1.075 251 T CA -1.679 60.532 62.100 0.184 0.000 1.005 251 T CB 1.695 70.598 68.868 0.058 0.000 1.136 251 T HN 0.312 nan 8.240 nan 0.000 0.498 252 P HA 0.113 nan 4.420 nan 0.000 0.217 252 P C 0.558 177.759 177.300 -0.165 0.000 1.150 252 P CA 0.944 63.948 63.100 -0.159 0.000 0.832 252 P CB 0.191 31.675 31.700 -0.361 0.000 0.787 253 T N -3.732 110.674 114.554 -0.246 0.000 2.787 253 T HA 0.383 4.735 4.350 0.004 0.000 0.297 253 T C 0.137 174.563 174.700 -0.456 0.000 1.221 253 T CA -0.617 61.199 62.100 -0.475 0.000 1.006 253 T CB 0.164 68.859 68.868 -0.287 0.000 1.328 253 T HN -0.326 nan 8.240 nan 0.000 0.509 254 F N 1.255 121.044 119.950 -0.269 0.000 2.102 254 F HA 0.123 4.652 4.527 0.003 0.000 0.298 254 F C 2.755 178.480 175.800 -0.125 0.000 1.105 254 F CA 1.221 59.081 58.000 -0.233 0.000 1.239 254 F CB -0.893 37.955 39.000 -0.254 0.000 0.991 254 F HN 0.627 nan 8.300 nan 0.000 0.474 255 A N -0.235 122.638 122.820 0.089 0.000 2.178 255 A HA -0.146 4.177 4.320 0.004 0.000 0.218 255 A C 1.640 179.229 177.584 0.009 0.000 1.157 255 A CA 1.532 53.592 52.037 0.038 0.000 0.689 255 A CB -0.805 18.208 19.000 0.022 0.000 0.787 255 A HN 0.302 nan 8.150 nan 0.000 0.465 256 D N 0.148 120.540 120.400 -0.012 0.000 2.310 256 D HA 0.015 4.658 4.640 0.004 0.000 0.212 256 D C 1.939 178.246 176.300 0.011 0.000 0.965 256 D CA 1.073 55.064 54.000 -0.014 0.000 0.879 256 D CB -0.136 40.642 40.800 -0.036 0.000 0.921 256 D HN 0.489 nan 8.370 nan 0.000 0.510 257 A N 0.236 123.072 122.820 0.027 0.000 2.119 257 A HA 0.307 4.629 4.320 0.004 0.000 0.217 257 A C 1.682 179.288 177.584 0.036 0.000 1.153 257 A CA 1.545 53.608 52.037 0.043 0.000 0.692 257 A CB -0.237 18.801 19.000 0.062 0.000 0.799 257 A HN 0.324 nan 8.150 nan 0.000 0.458 258 G N -0.497 108.319 108.800 0.026 0.000 2.650 258 G HA2 -0.262 3.701 3.960 0.004 0.000 0.264 258 G HA3 -0.262 3.701 3.960 0.004 0.000 0.264 258 G C -0.100 174.813 174.900 0.021 0.000 1.263 258 G CA 0.009 45.121 45.100 0.021 0.000 0.960 258 G HN 0.590 nan 8.290 nan 0.000 0.548 259 E N 1.084 121.298 120.200 0.023 0.000 2.534 259 E HA 0.235 4.588 4.350 0.004 0.000 0.264 259 E C 0.791 177.404 176.600 0.022 0.000 0.981 259 E CA 0.170 56.583 56.400 0.021 0.000 0.948 259 E CB 0.477 30.192 29.700 0.025 0.000 0.934 259 E HN 0.411 nan 8.360 nan 0.000 0.459 260 I N 2.306 122.884 120.570 0.013 0.000 2.821 260 I HA -0.136 4.036 4.170 0.004 0.000 0.294 260 I C 1.528 177.654 176.117 0.016 0.000 1.210 260 I CA 1.208 62.513 61.300 0.008 0.000 1.430 260 I CB -0.208 37.792 38.000 -0.001 0.000 1.356 260 I HN 0.968 nan 8.210 nan 0.000 0.563 261 G N 4.459 113.269 108.800 0.017 0.000 2.234 261 G HA2 -0.241 3.721 3.960 0.004 0.000 0.235 261 G HA3 -0.241 3.721 3.960 0.004 0.000 0.235 261 G C 0.331 175.266 174.900 0.058 0.000 0.997 261 G CA -0.419 44.699 45.100 0.030 0.000 0.623 261 G HN 0.568 nan 8.290 nan 0.000 0.514 262 N N 1.025 119.760 118.700 0.059 0.000 2.381 262 N HA 0.361 5.104 4.740 0.004 0.000 0.241 262 N C 0.761 176.329 175.510 0.097 0.000 1.279 262 N CA -0.089 53.008 53.050 0.079 0.000 0.896 262 N CB 0.352 38.878 38.487 0.065 0.000 1.118 262 N HN 0.233 nan 8.380 nan 0.000 0.438 263 I N 1.020 121.663 120.570 0.121 0.000 2.416 263 I HA 0.207 4.380 4.170 0.004 0.000 0.288 263 I C 0.446 176.635 176.117 0.121 0.000 1.051 263 I CA -0.524 60.855 61.300 0.132 0.000 1.375 263 I CB -0.201 37.910 38.000 0.183 0.000 1.407 263 I HN 0.387 nan 8.210 nan 0.000 0.516 264 A N 8.268 131.171 122.820 0.138 0.000 2.303 264 A HA 0.742 5.065 4.320 0.004 0.000 0.320 264 A C -0.396 177.335 177.584 0.246 0.000 1.192 264 A CA -0.538 51.595 52.037 0.160 0.000 0.821 264 A CB 0.751 19.822 19.000 0.117 0.000 1.188 264 A HN 0.650 nan 8.150 nan 0.000 0.492 265 I N 3.908 124.597 120.570 0.198 0.000 2.355 265 I HA 0.478 4.650 4.170 0.004 0.000 0.288 265 I C -0.438 175.791 176.117 0.186 0.000 0.999 265 I CA -0.428 60.967 61.300 0.159 0.000 1.163 265 I CB 0.721 38.763 38.000 0.069 0.000 1.316 265 I HN 0.863 nan 8.210 nan 0.000 0.454 266 Y N 4.968 125.249 120.300 -0.031 0.000 2.818 266 Y HA 0.770 5.323 4.550 0.005 0.000 0.322 266 Y C -1.666 174.184 175.900 -0.082 0.000 1.323 266 Y CA -1.452 56.619 58.100 -0.048 0.000 1.090 266 Y CB 1.206 39.586 38.460 -0.134 0.000 1.328 266 Y HN 0.169 nan 8.280 nan 0.000 0.482 267 L N 3.243 124.439 121.223 -0.046 0.000 2.313 267 L HA 0.402 4.745 4.340 0.004 0.000 0.283 267 L C -0.600 176.227 176.870 -0.071 0.000 1.013 267 L CA -0.974 53.743 54.840 -0.204 0.000 0.816 267 L CB 1.399 43.353 42.059 -0.176 0.000 1.236 267 L HN 0.809 nan 8.230 nan 0.000 0.419 268 N N 0.570 119.098 118.700 -0.286 0.000 2.294 268 N HA -0.019 4.723 4.740 0.004 0.000 0.248 268 N C 0.813 176.224 175.510 -0.166 0.000 1.300 268 N CA -0.256 52.668 53.050 -0.210 0.000 0.925 268 N CB 0.337 38.319 38.487 -0.842 0.000 1.188 268 N HN 0.532 nan 8.380 nan 0.000 0.512 269 S N -1.840 113.784 115.700 -0.127 0.000 2.723 269 S HA 0.007 4.480 4.470 0.004 0.000 0.231 269 S C 0.456 175.030 174.600 -0.042 0.000 0.967 269 S CA -0.089 58.090 58.200 -0.035 0.000 0.958 269 S CB -0.568 62.664 63.200 0.054 0.000 0.778 269 S HN 0.616 nan 8.310 nan 0.000 0.537 270 R N -0.172 120.269 120.500 -0.099 0.000 2.535 270 R HA 0.374 4.716 4.340 0.004 0.000 0.323 270 R C 1.307 177.568 176.300 -0.065 0.000 0.979 270 R CA 0.351 56.456 56.100 0.008 0.000 1.120 270 R CB -0.512 29.868 30.300 0.134 0.000 1.306 270 R HN 0.520 nan 8.270 nan 0.000 0.540 271 G N 1.138 109.796 108.800 -0.236 0.000 2.157 271 G HA2 -0.310 3.653 3.960 0.004 0.000 0.248 271 G HA3 -0.310 3.653 3.960 0.004 0.000 0.248 271 G C -0.488 173.911 174.900 -0.835 0.000 0.979 271 G CA -0.057 44.702 45.100 -0.568 0.000 0.650 271 G HN 0.296 nan 8.290 nan 0.000 0.529 272 Y N -0.415 119.648 120.300 -0.394 0.000 2.320 272 Y HA 0.575 5.127 4.550 0.004 0.000 0.334 272 Y C 0.805 176.482 175.900 -0.371 0.000 1.055 272 Y CA -1.081 56.822 58.100 -0.328 0.000 1.143 272 Y CB 1.336 39.660 38.460 -0.226 0.000 1.193 272 Y HN 0.225 nan 8.280 nan 0.000 0.477 273 L N 3.665 124.804 121.223 -0.140 0.000 2.667 273 L HA 0.041 4.383 4.340 0.004 0.000 0.278 273 L C -0.298 176.438 176.870 -0.225 0.000 1.217 273 L CA 0.963 55.686 54.840 -0.195 0.000 0.935 273 L CB -0.466 41.524 42.059 -0.114 0.000 1.193 273 L HN 0.596 nan 8.230 nan 0.000 0.493 274 S N 5.473 120.904 115.700 -0.448 0.000 2.632 274 S HA 0.755 5.228 4.470 0.004 0.000 0.289 274 S C -0.913 173.437 174.600 -0.416 0.000 1.115 274 S CA -0.613 57.297 58.200 -0.483 0.000 0.889 274 S CB 1.890 64.575 63.200 -0.858 0.000 1.116 274 S HN 0.699 nan 8.310 nan 0.000 0.486 275 I N 0.868 121.395 120.570 -0.071 0.000 2.722 275 I HA 0.827 4.999 4.170 0.004 0.000 0.295 275 I C -1.235 175.010 176.117 0.212 0.000 1.161 275 I CA -0.375 60.968 61.300 0.072 0.000 1.032 275 I CB 1.562 39.486 38.000 -0.128 0.000 1.244 275 I HN 0.863 nan 8.210 nan 0.000 0.421 276 A N 6.432 129.410 122.820 0.264 0.000 2.599 276 A HA 0.734 5.056 4.320 0.004 0.000 0.290 276 A C -1.418 176.240 177.584 0.124 0.000 1.101 276 A CA -0.832 51.335 52.037 0.216 0.000 0.674 276 A CB 1.649 20.908 19.000 0.432 0.000 1.277 276 A HN 0.704 nan 8.150 nan 0.000 0.419 277 R N 0.578 121.113 120.500 0.060 0.000 2.486 277 R HA 0.330 4.673 4.340 0.004 0.000 0.286 277 R C -0.537 175.780 176.300 0.029 0.000 0.999 277 R CA -0.831 55.299 56.100 0.050 0.000 0.993 277 R CB 0.854 31.165 30.300 0.018 0.000 1.084 277 R HN 0.711 nan 8.270 nan 0.000 0.487 278 N N 1.439 120.166 118.700 0.045 0.000 2.416 278 N HA 0.023 4.766 4.740 0.004 0.000 0.265 278 N C -0.167 175.312 175.510 -0.053 0.000 1.195 278 N CA 0.767 53.829 53.050 0.020 0.000 0.943 278 N CB 0.508 39.025 38.487 0.050 0.000 1.115 278 N HN 0.749 nan 8.380 nan 0.000 0.481 279 A N 1.913 124.644 122.820 -0.150 0.000 2.704 279 A HA 0.089 4.412 4.320 0.004 0.000 0.299 279 A C 0.171 177.702 177.584 -0.088 0.000 1.507 279 A CA 1.242 53.189 52.037 -0.149 0.000 0.776 279 A CB -1.959 16.981 19.000 -0.099 0.000 1.027 279 A HN 1.281 nan 8.150 nan 0.000 0.475 280 A N -1.105 121.662 122.820 -0.089 0.000 2.610 280 A HA 0.837 5.160 4.320 0.004 0.000 0.291 280 A C -0.049 177.493 177.584 -0.069 0.000 1.086 280 A CA 0.493 52.499 52.037 -0.052 0.000 0.677 280 A CB 0.391 19.372 19.000 -0.031 0.000 1.278 280 A HN 1.811 nan 8.150 nan 0.000 0.414 281 S N -0.020 115.645 115.700 -0.060 0.000 2.513 281 S HA 0.407 4.880 4.470 0.004 0.000 0.276 281 S C 0.683 175.181 174.600 -0.170 0.000 1.254 281 S CA -0.361 57.755 58.200 -0.140 0.000 1.053 281 S CB 0.598 63.726 63.200 -0.120 0.000 0.958 281 S HN 1.391 nan 8.310 nan 0.000 0.491 282 L N 6.310 127.419 121.223 -0.190 0.000 2.168 282 L HA 0.405 4.747 4.340 0.004 0.000 0.203 282 L C 2.296 179.101 176.870 -0.109 0.000 1.078 282 L CA 2.041 56.816 54.840 -0.109 0.000 0.780 282 L CB -1.116 40.901 42.059 -0.069 0.000 0.939 282 L HN 0.799 nan 8.230 nan 0.000 0.451 283 A N -1.127 121.537 122.820 -0.260 0.000 1.929 283 A HA -0.154 4.168 4.320 0.004 0.000 0.216 283 A C 2.017 179.561 177.584 -0.066 0.000 1.176 283 A CA 1.570 53.498 52.037 -0.181 0.000 0.628 283 A CB -0.846 17.962 19.000 -0.320 0.000 0.816 283 A HN 0.531 nan 8.150 nan 0.000 0.444 284 Y N -0.043 120.211 120.300 -0.078 0.000 2.184 284 Y HA 0.012 4.564 4.550 0.004 0.000 0.290 284 Y C -0.154 175.609 175.900 -0.228 0.000 1.129 284 Y CA 0.758 58.754 58.100 -0.172 0.000 1.144 284 Y CB -2.120 36.255 38.460 -0.142 0.000 0.995 284 Y HN 0.277 nan 8.280 nan 0.000 0.513 285 P HA -0.154 nan 4.420 nan 0.000 0.218 285 P C 0.776 178.119 177.300 0.072 0.000 1.148 285 P CA 1.699 64.736 63.100 -0.105 0.000 0.822 285 P CB -0.149 31.328 31.700 -0.371 0.000 0.784 286 Y N -2.690 117.740 120.300 0.217 0.000 2.457 286 Y HA 0.142 4.695 4.550 0.004 0.000 0.263 286 Y C 0.696 176.790 175.900 0.324 0.000 1.164 286 Y CA -0.586 57.665 58.100 0.251 0.000 1.274 286 Y CB -1.321 37.262 38.460 0.205 0.000 1.097 286 Y HN 0.163 nan 8.280 nan 0.000 0.523 287 H N -0.530 118.676 119.070 0.227 0.000 2.770 287 H HA -0.164 4.394 4.556 0.004 0.000 0.309 287 H C -0.133 175.293 175.328 0.164 0.000 1.206 287 H CA 0.281 56.435 56.048 0.177 0.000 1.147 287 H CB -1.687 28.155 29.762 0.133 0.000 1.422 287 H HN 0.236 nan 8.280 nan 0.000 0.420 288 L N 0.680 122.041 121.223 0.231 0.000 2.417 288 L HA 0.293 4.635 4.340 0.004 0.000 0.268 288 L C 0.715 177.652 176.870 0.113 0.000 1.158 288 L CA 0.586 55.525 54.840 0.165 0.000 0.819 288 L CB 0.850 42.996 42.059 0.144 0.000 1.112 288 L HN 0.132 nan 8.230 nan 0.000 0.458 289 K N 1.027 121.477 120.400 0.084 0.000 2.508 289 K HA 0.240 4.562 4.320 0.004 0.000 0.260 289 K C -0.921 175.695 176.600 0.027 0.000 0.949 289 K CA -0.868 55.456 56.287 0.061 0.000 0.834 289 K CB 2.082 34.628 32.500 0.076 0.000 1.365 289 K HN 0.425 nan 8.250 nan 0.000 0.437 290 E N 0.611 120.815 120.200 0.007 0.000 2.414 290 E HA 0.037 4.389 4.350 0.004 0.000 0.263 290 E C 0.436 177.034 176.600 -0.003 0.000 1.000 290 E CA 1.598 57.990 56.400 -0.013 0.000 0.914 290 E CB 0.645 30.327 29.700 -0.029 0.000 0.948 290 E HN 0.788 nan 8.360 nan 0.000 0.444 291 G N 3.698 112.492 108.800 -0.010 0.000 2.194 291 G HA2 -0.279 3.683 3.960 0.004 0.000 0.236 291 G HA3 -0.279 3.683 3.960 0.004 0.000 0.236 291 G C 0.405 175.309 174.900 0.006 0.000 0.987 291 G CA 0.282 45.377 45.100 -0.007 0.000 0.635 291 G HN 0.515 nan 8.290 nan 0.000 0.520 292 M N 2.328 121.937 119.600 0.016 0.000 2.242 292 M HA 0.445 4.927 4.480 0.004 0.000 0.344 292 M C 1.417 177.731 176.300 0.023 0.000 1.140 292 M CA 0.341 55.657 55.300 0.026 0.000 1.160 292 M CB 0.977 33.602 32.600 0.043 0.000 1.491 292 M HN 0.560 nan 8.290 nan 0.000 0.459 293 S N 2.189 117.904 115.700 0.025 0.000 2.579 293 S HA 0.584 5.056 4.470 0.004 0.000 0.275 293 S C -0.372 174.248 174.600 0.033 0.000 1.345 293 S CA -0.820 57.394 58.200 0.024 0.000 1.031 293 S CB 0.801 64.014 63.200 0.021 0.000 0.892 293 S HN 0.773 nan 8.310 nan 0.000 0.529 294 A N 2.580 125.418 122.820 0.030 0.000 2.385 294 A HA 0.686 5.008 4.320 0.004 0.000 0.290 294 A C -0.252 177.351 177.584 0.032 0.000 1.094 294 A CA -0.852 51.207 52.037 0.037 0.000 0.729 294 A CB 1.096 20.115 19.000 0.032 0.000 1.194 294 A HN 0.906 nan 8.150 nan 0.000 0.442 295 R N 2.557 123.079 120.500 0.037 0.000 2.480 295 R HA 0.681 5.023 4.340 0.004 0.000 0.306 295 R C -2.089 174.230 176.300 0.031 0.000 0.958 295 R CA -0.315 55.801 56.100 0.028 0.000 0.861 295 R CB 1.844 32.158 30.300 0.023 0.000 1.171 295 R HN 0.581 nan 8.270 nan 0.000 0.445 296 V N 4.743 124.670 119.914 0.020 0.000 2.604 296 V HA 0.499 4.621 4.120 0.004 0.000 0.305 296 V C -1.156 174.944 176.094 0.009 0.000 1.043 296 V CA -0.359 61.952 62.300 0.017 0.000 0.888 296 V CB 1.981 33.807 31.823 0.006 0.000 0.995 296 V HN 0.971 nan 8.190 nan 0.000 0.429 297 E N 5.291 125.497 120.200 0.011 0.000 2.367 297 E HA 0.804 5.156 4.350 0.004 0.000 0.273 297 E C -0.626 175.977 176.600 0.004 0.000 0.903 297 E CA -0.918 55.485 56.400 0.005 0.000 0.764 297 E CB 2.296 32.000 29.700 0.006 0.000 1.252 297 E HN 0.780 nan 8.360 nan 0.000 0.446 298 A N 0.000 122.819 122.820 -0.001 0.000 2.254 298 A HA 0.000 4.322 4.320 0.004 0.000 0.244 298 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 298 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486