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 3lpj_1_A DATA FIRST_RESID 58 DATA SEQUENCE GSFVEMVDNL RGKSGQGYYV EMTVGSPPQT LNILVDTGSS NFAVGAAPHP DATA SEQUENCE FLHRYYQRQL SSTYRDLRKG VYVPYTQGKW EGELGTDLVS IPHGPNVTVR DATA SEQUENCE ANIAAITESD KFFINGSNWE GILGLAYAEI ARPDDSLEPF FDSLVKQTHV DATA SEQUENCE PNLFSLQLcG AGFPLNQSEV LASVGGSMII GGIDHSLYTG SLWYTPIRRE DATA SEQUENCE WYYEVIIVRV EINGQDLKMD cKEYNYDKSI VDSGTTNLRL PKKVFEAAVK DATA SEQUENCE SIKAASSTEK FPDGFWLGEQ LVcWQAGTTP WNIFPVISLY LMGEVTNQSF DATA SEQUENCE RITILPQQYL RPVEDVATSQ DDcYKFAISQ SSTGTVMGAV IMEGFYVVFD DATA SEQUENCE RARKRIGFAV SAcHVHDEFR TAAVEGPFVT LDMEDcGYNI 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 58 G HA2 0.000 nan 3.960 nan 0.000 0.244 58 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 58 G C 0.000 174.917 174.900 0.029 0.000 0.946 58 G CA 0.000 45.138 45.100 0.063 0.000 0.502 59 S N 0.962 116.664 115.700 0.003 0.000 2.557 59 S HA 0.267 4.740 4.470 0.006 0.000 0.223 59 S C 0.060 174.353 174.600 -0.513 0.000 0.969 59 S CA -0.052 57.998 58.200 -0.250 0.000 0.927 59 S CB -0.108 62.876 63.200 -0.360 0.000 0.806 59 S HN 0.472 nan 8.310 nan 0.000 0.489 60 F N 0.344 120.311 119.950 0.028 0.000 2.679 60 F HA 0.332 4.863 4.527 0.006 0.000 0.354 60 F C 1.195 177.016 175.800 0.034 0.000 1.423 60 F CA -0.492 57.531 58.000 0.039 0.000 1.141 60 F CB -0.001 39.031 39.000 0.054 0.000 1.168 60 F HN -0.123 nan 8.300 nan 0.000 0.530 61 V N -0.032 119.945 119.914 0.105 0.000 2.453 61 V HA -0.331 3.793 4.120 0.006 0.000 0.252 61 V C 2.405 178.555 176.094 0.093 0.000 1.068 61 V CA 2.394 64.740 62.300 0.077 0.000 1.070 61 V CB -0.337 31.506 31.823 0.033 0.000 0.664 61 V HN 0.603 nan 8.190 nan 0.000 0.461 62 E N -0.506 119.764 120.200 0.116 0.000 2.204 62 E HA -0.196 4.158 4.350 0.006 0.000 0.195 62 E C 2.049 178.745 176.600 0.159 0.000 0.990 62 E CA 1.265 57.745 56.400 0.134 0.000 0.821 62 E CB -0.035 29.745 29.700 0.134 0.000 0.750 62 E HN 0.604 nan 8.360 nan 0.000 0.477 63 M N -0.108 119.592 119.600 0.168 0.000 2.414 63 M HA 0.123 4.607 4.480 0.006 0.000 0.251 63 M C 0.087 176.443 176.300 0.093 0.000 1.116 63 M CA -0.193 55.194 55.300 0.145 0.000 1.056 63 M CB 1.339 34.030 32.600 0.153 0.000 1.388 63 M HN -0.165 nan 8.290 nan 0.000 0.487 64 V N 2.768 122.733 119.914 0.085 0.000 2.673 64 V HA -0.079 4.045 4.120 0.006 0.000 0.303 64 V C 0.168 176.261 176.094 -0.002 0.000 1.046 64 V CA 0.698 63.022 62.300 0.040 0.000 1.126 64 V CB 0.361 32.205 31.823 0.035 0.000 0.934 64 V HN 0.545 nan 8.190 nan 0.000 0.487 65 D N 2.791 123.180 120.400 -0.020 0.000 2.907 65 D HA -0.164 4.479 4.640 0.006 0.000 0.226 65 D C 0.822 177.079 176.300 -0.072 0.000 1.141 65 D CA 1.221 55.194 54.000 -0.046 0.000 0.779 65 D CB -1.106 39.663 40.800 -0.051 0.000 1.095 65 D HN 0.914 nan 8.370 nan 0.000 0.430 66 N N -0.015 118.658 118.700 -0.045 0.000 2.336 66 N HA 0.009 4.752 4.740 0.006 0.000 0.189 66 N C 0.421 175.908 175.510 -0.037 0.000 1.113 66 N CA 0.117 53.142 53.050 -0.043 0.000 0.858 66 N CB 0.212 38.732 38.487 0.054 0.000 0.970 66 N HN 0.339 nan 8.380 nan 0.000 0.471 67 L N 0.018 121.205 121.223 -0.060 0.000 2.334 67 L HA 0.559 4.902 4.340 0.006 0.000 0.270 67 L C 0.402 177.177 176.870 -0.159 0.000 1.018 67 L CA -0.860 53.921 54.840 -0.098 0.000 0.811 67 L CB 1.565 43.596 42.059 -0.046 0.000 1.271 67 L HN -0.056 nan 8.230 nan 0.000 0.443 68 R N -0.057 120.209 120.500 -0.388 0.000 2.799 68 R HA 0.792 5.136 4.340 0.006 0.000 0.270 68 R C -0.549 175.424 176.300 -0.544 0.000 1.010 68 R CA -0.373 55.460 56.100 -0.445 0.000 0.916 68 R CB 2.351 32.329 30.300 -0.538 0.000 1.228 68 R HN 0.866 nan 8.270 nan 0.000 0.469 69 G N 0.966 109.600 108.800 -0.276 0.000 2.352 69 G HA2 -0.035 3.929 3.960 0.006 0.000 0.324 69 G HA3 -0.035 3.929 3.960 0.006 0.000 0.324 69 G C -1.727 172.855 174.900 -0.530 0.000 1.249 69 G CA -0.421 44.517 45.100 -0.269 0.000 1.053 69 G HN 0.683 nan 8.290 nan 0.000 0.492 70 K N -2.277 117.653 120.400 -0.785 0.000 2.578 70 K HA 0.707 5.030 4.320 0.006 0.000 0.287 70 K C 1.287 177.534 176.600 -0.587 0.000 1.010 70 K CA 0.079 55.959 56.287 -0.678 0.000 0.889 70 K CB 1.181 33.544 32.500 -0.229 0.000 1.514 70 K HN 1.324 nan 8.250 nan 0.000 0.424 71 S N -0.043 115.562 115.700 -0.159 0.000 2.370 71 S HA -0.160 4.314 4.470 0.006 0.000 0.226 71 S C 1.901 176.503 174.600 0.003 0.000 1.033 71 S CA 1.459 59.685 58.200 0.042 0.000 1.011 71 S CB -1.020 62.262 63.200 0.138 0.000 0.852 71 S HN 0.824 nan 8.310 nan 0.000 0.457 72 G N 0.368 109.159 108.800 -0.016 0.000 2.509 72 G HA2 0.013 3.977 3.960 0.006 0.000 0.218 72 G HA3 0.013 3.977 3.960 0.006 0.000 0.218 72 G C 1.373 176.277 174.900 0.006 0.000 1.124 72 G CA 0.483 45.584 45.100 0.002 0.000 0.776 72 G HN 0.658 nan 8.290 nan 0.000 0.547 73 Q N -0.969 118.828 119.800 -0.006 0.000 2.164 73 Q HA 0.375 4.718 4.340 0.006 0.000 0.226 73 Q C 0.668 176.805 176.000 0.228 0.000 0.813 73 Q CA 0.164 56.012 55.803 0.075 0.000 0.978 73 Q CB 1.832 30.585 28.738 0.025 0.000 1.149 73 Q HN 0.425 nan 8.270 nan 0.000 0.489 74 G N 0.860 109.690 108.800 0.050 0.000 2.675 74 G HA2 -0.221 3.743 3.960 0.006 0.000 0.686 74 G HA3 -0.221 3.743 3.960 0.006 0.000 0.686 74 G C -1.356 173.490 174.900 -0.089 0.000 1.215 74 G CA -0.959 44.159 45.100 0.030 0.000 0.777 74 G HN 0.129 nan 8.290 nan 0.000 0.638 75 Y N 0.456 120.772 120.300 0.027 0.000 2.342 75 Y HA 0.670 5.224 4.550 0.006 0.000 0.334 75 Y C 0.762 176.646 175.900 -0.025 0.000 1.067 75 Y CA -0.124 57.962 58.100 -0.025 0.000 1.128 75 Y CB 1.710 40.131 38.460 -0.066 0.000 1.200 75 Y HN 0.799 nan 8.280 nan 0.000 0.464 76 Y N 0.313 120.667 120.300 0.089 0.000 2.576 76 Y HA 0.832 5.386 4.550 0.006 0.000 0.346 76 Y C -1.723 174.206 175.900 0.048 0.000 1.018 76 Y CA -1.710 56.398 58.100 0.013 0.000 1.050 76 Y CB 0.994 39.486 38.460 0.053 0.000 1.280 76 Y HN 0.400 nan 8.280 nan 0.000 0.474 77 V N 1.524 121.554 119.914 0.193 0.000 2.769 77 V HA 0.410 4.533 4.120 0.006 0.000 0.312 77 V C -0.802 175.404 176.094 0.187 0.000 1.061 77 V CA -0.827 61.546 62.300 0.122 0.000 0.931 77 V CB 1.808 33.645 31.823 0.023 0.000 1.010 77 V HN 0.991 nan 8.190 nan 0.000 0.433 78 E N 5.173 125.483 120.200 0.183 0.000 2.331 78 E HA 0.530 4.883 4.350 0.006 0.000 0.272 78 E C -0.839 175.800 176.600 0.066 0.000 1.036 78 E CA -0.286 56.208 56.400 0.157 0.000 0.864 78 E CB 0.997 30.809 29.700 0.186 0.000 1.035 78 E HN 0.694 nan 8.360 nan 0.000 0.408 79 M N 1.720 121.343 119.600 0.038 0.000 2.664 79 M HA 0.342 4.825 4.480 0.006 0.000 0.279 79 M C -0.798 175.506 176.300 0.006 0.000 1.275 79 M CA -0.947 54.349 55.300 -0.008 0.000 0.829 79 M CB 2.515 35.087 32.600 -0.046 0.000 1.727 79 M HN 0.589 nan 8.290 nan 0.000 0.459 80 T N -0.440 114.114 114.554 0.001 0.000 2.893 80 T HA 0.832 5.185 4.350 0.006 0.000 0.291 80 T C -0.776 173.931 174.700 0.011 0.000 1.028 80 T CA -0.798 61.306 62.100 0.006 0.000 0.995 80 T CB 1.659 70.531 68.868 0.007 0.000 1.051 80 T HN 0.722 nan 8.240 nan 0.000 0.470 81 V N -1.130 118.774 119.914 -0.017 0.000 2.789 81 V HA 0.992 5.115 4.120 0.006 0.000 0.311 81 V C 0.440 176.550 176.094 0.027 0.000 1.073 81 V CA 0.131 62.401 62.300 -0.051 0.000 0.921 81 V CB 0.677 32.307 31.823 -0.322 0.000 1.009 81 V HN 2.087 nan 8.190 nan 0.000 0.426 82 G N 2.940 111.798 108.800 0.096 0.000 2.796 82 G HA2 0.130 4.093 3.960 0.006 0.000 0.571 82 G HA3 0.130 4.093 3.960 0.006 0.000 0.571 82 G C -0.383 174.585 174.900 0.113 0.000 1.370 82 G CA -0.273 44.929 45.100 0.170 0.000 0.856 82 G HN 1.857 nan 8.290 nan 0.000 0.538 83 S N 2.382 118.149 115.700 0.112 0.000 2.707 83 S HA 0.692 5.166 4.470 0.006 0.000 0.303 83 S C -2.211 172.428 174.600 0.065 0.000 1.132 83 S CA -0.562 57.684 58.200 0.076 0.000 1.046 83 S CB 2.759 66.000 63.200 0.070 0.000 1.004 83 S HN 0.804 nan 8.310 nan 0.000 0.483 84 P HA 0.238 nan 4.420 nan 0.000 0.272 84 P C -2.785 174.542 177.300 0.046 0.000 1.230 84 P CA -1.482 61.641 63.100 0.039 0.000 0.788 84 P CB -0.665 31.050 31.700 0.026 0.000 0.949 85 P HA 0.046 nan 4.420 nan 0.000 0.264 85 P C -0.607 176.711 177.300 0.030 0.000 1.193 85 P CA 0.558 63.679 63.100 0.035 0.000 0.763 85 P CB 0.440 32.153 31.700 0.023 0.000 0.810 86 Q N 1.520 121.341 119.800 0.035 0.000 2.347 86 Q HA 0.279 4.622 4.340 0.006 0.000 0.262 86 Q C -0.188 175.816 176.000 0.005 0.000 0.980 86 Q CA -0.456 55.362 55.803 0.025 0.000 0.867 86 Q CB 1.224 30.001 28.738 0.064 0.000 1.242 86 Q HN 0.375 nan 8.270 nan 0.000 0.453 87 T N 3.903 118.458 114.554 0.001 0.000 2.851 87 T HA 0.448 4.802 4.350 0.006 0.000 0.298 87 T C -0.174 174.521 174.700 -0.008 0.000 0.977 87 T CA -0.032 62.071 62.100 0.004 0.000 1.126 87 T CB 0.240 69.118 68.868 0.016 0.000 0.916 87 T HN 0.340 nan 8.240 nan 0.000 0.529 88 L N 3.183 124.407 121.223 0.002 0.000 2.434 88 L HA 0.493 4.837 4.340 0.006 0.000 0.260 88 L C -0.418 176.472 176.870 0.035 0.000 0.983 88 L CA -1.270 53.566 54.840 -0.007 0.000 0.820 88 L CB 2.148 44.197 42.059 -0.016 0.000 1.361 88 L HN 0.434 nan 8.230 nan 0.000 0.410 89 N N 2.512 121.225 118.700 0.022 0.000 2.438 89 N HA 0.547 5.291 4.740 0.006 0.000 0.282 89 N C -1.058 174.515 175.510 0.105 0.000 1.037 89 N CA -0.334 52.756 53.050 0.067 0.000 0.942 89 N CB 1.979 40.377 38.487 -0.149 0.000 1.136 89 N HN 0.310 nan 8.380 nan 0.000 0.481 90 I N 2.566 123.226 120.570 0.150 0.000 2.466 90 I HA 0.216 4.389 4.170 0.006 0.000 0.289 90 I C 0.014 176.115 176.117 -0.026 0.000 1.026 90 I CA -0.897 60.451 61.300 0.081 0.000 1.078 90 I CB 1.522 39.569 38.000 0.079 0.000 1.249 90 I HN 0.292 nan 8.210 nan 0.000 0.429 91 L N 7.676 128.702 121.223 -0.328 0.000 2.513 91 L HA 0.125 4.468 4.340 0.006 0.000 0.272 91 L C -0.196 176.496 176.870 -0.297 0.000 1.187 91 L CA 0.441 54.930 54.840 -0.585 0.000 0.895 91 L CB 0.634 41.878 42.059 -1.358 0.000 1.147 91 L HN 0.342 nan 8.230 nan 0.000 0.483 92 V N 5.283 125.083 119.914 -0.190 0.000 2.389 92 V HA 0.224 4.347 4.120 0.006 0.000 0.264 92 V C -0.277 175.727 176.094 -0.152 0.000 1.049 92 V CA -0.246 61.957 62.300 -0.163 0.000 0.932 92 V CB 0.845 32.596 31.823 -0.121 0.000 1.011 92 V HN 0.794 nan 8.190 nan 0.000 0.475 93 D N 3.301 123.614 120.400 -0.144 0.000 2.440 93 D HA 0.228 4.872 4.640 0.006 0.000 0.252 93 D C 1.074 177.349 176.300 -0.041 0.000 1.180 93 D CA -0.228 53.725 54.000 -0.078 0.000 0.894 93 D CB 1.750 42.519 40.800 -0.052 0.000 1.111 93 D HN 0.574 nan 8.370 nan 0.000 0.544 94 T N -0.135 114.399 114.554 -0.032 0.000 3.148 94 T HA 0.149 4.502 4.350 0.006 0.000 0.253 94 T C 1.478 176.309 174.700 0.217 0.000 1.134 94 T CA 0.286 62.415 62.100 0.048 0.000 1.051 94 T CB 0.191 68.988 68.868 -0.119 0.000 0.959 94 T HN 0.295 nan 8.240 nan 0.000 0.525 95 G N 0.814 109.711 108.800 0.161 0.000 3.233 95 G HA2 0.446 4.410 3.960 0.006 0.000 0.234 95 G HA3 0.446 4.410 3.960 0.006 0.000 0.234 95 G C 0.290 175.319 174.900 0.216 0.000 1.137 95 G CA 0.114 45.343 45.100 0.215 0.000 0.763 95 G HN 0.770 nan 8.290 nan 0.000 0.549 96 S N -1.981 113.812 115.700 0.155 0.000 2.688 96 S HA 0.639 5.112 4.470 0.006 0.000 0.275 96 S C -0.121 174.525 174.600 0.077 0.000 1.175 96 S CA -0.299 57.981 58.200 0.134 0.000 0.818 96 S CB 1.743 65.130 63.200 0.313 0.000 1.157 96 S HN -0.059 nan 8.310 nan 0.000 0.482 97 S N 0.208 115.947 115.700 0.065 0.000 2.937 97 S HA 0.395 4.869 4.470 0.006 0.000 0.252 97 S C -0.622 174.059 174.600 0.134 0.000 1.022 97 S CA -0.463 57.777 58.200 0.068 0.000 1.079 97 S CB -0.408 62.803 63.200 0.017 0.000 1.035 97 S HN 0.667 nan 8.310 nan 0.000 0.594 98 N N 1.237 120.055 118.700 0.198 0.000 2.405 98 N HA 0.489 5.233 4.740 0.006 0.000 0.299 98 N C -1.331 174.391 175.510 0.353 0.000 1.075 98 N CA -0.469 52.746 53.050 0.276 0.000 0.884 98 N CB 1.165 39.851 38.487 0.331 0.000 1.194 98 N HN 0.296 nan 8.380 nan 0.000 0.491 99 F N 1.915 121.949 119.950 0.141 0.000 2.391 99 F HA 0.703 5.234 4.527 0.007 0.000 0.359 99 F C -0.509 175.311 175.800 0.033 0.000 1.122 99 F CA -0.637 57.400 58.000 0.061 0.000 1.120 99 F CB 0.417 39.449 39.000 0.052 0.000 1.142 99 F HN 0.471 nan 8.300 nan 0.000 0.483 100 A N 5.786 128.478 122.820 -0.214 0.000 2.515 100 A HA 0.743 5.067 4.320 0.006 0.000 0.298 100 A C -1.512 175.799 177.584 -0.455 0.000 1.059 100 A CA -0.533 51.215 52.037 -0.483 0.000 0.698 100 A CB 1.724 20.278 19.000 -0.745 0.000 1.289 100 A HN 1.009 nan 8.150 nan 0.000 0.404 101 V N -0.582 119.076 119.914 -0.427 0.000 2.925 101 V HA 0.926 5.049 4.120 0.006 0.000 0.311 101 V C 0.402 176.477 176.094 -0.031 0.000 1.104 101 V CA -0.254 61.935 62.300 -0.184 0.000 0.954 101 V CB 1.262 32.923 31.823 -0.270 0.000 1.022 101 V HN 1.770 nan 8.190 nan 0.000 0.427 102 G N 1.594 110.475 108.800 0.135 0.000 2.353 102 G HA2 0.515 4.479 3.960 0.006 0.000 0.239 102 G HA3 0.515 4.479 3.960 0.006 0.000 0.239 102 G C 0.507 175.452 174.900 0.074 0.000 1.295 102 G CA 0.178 45.337 45.100 0.098 0.000 0.884 102 G HN 1.997 nan 8.290 nan 0.000 0.537 103 A N 1.208 124.022 122.820 -0.009 0.000 2.624 103 A HA 0.785 5.109 4.320 0.006 0.000 0.287 103 A C 0.607 178.037 177.584 -0.256 0.000 1.087 103 A CA 0.761 52.800 52.037 0.003 0.000 0.964 103 A CB 0.100 19.090 19.000 -0.016 0.000 1.231 103 A HN 1.968 nan 8.150 nan 0.000 0.551 104 A N -0.131 122.325 122.820 -0.607 0.000 2.612 104 A HA 0.735 5.059 4.320 0.006 0.000 0.293 104 A C -3.321 173.661 177.584 -1.003 0.000 1.075 104 A CA -1.287 50.233 52.037 -0.862 0.000 0.680 104 A CB 0.398 19.189 19.000 -0.349 0.000 1.279 104 A HN 0.011 nan 8.150 nan 0.000 0.411 105 P HA 0.229 nan 4.420 nan 0.000 0.265 105 P C -0.798 176.398 177.300 -0.175 0.000 1.187 105 P CA 0.693 63.564 63.100 -0.382 0.000 0.766 105 P CB 0.174 31.778 31.700 -0.160 0.000 0.820 106 H N 2.971 121.918 119.070 -0.204 0.000 3.038 106 H HA 0.213 4.772 4.556 0.005 0.000 0.362 106 H C -2.194 173.041 175.328 -0.154 0.000 1.167 106 H CA -1.866 54.068 56.048 -0.190 0.000 1.197 106 H CB 1.990 31.607 29.762 -0.242 0.000 1.840 106 H HN 0.145 nan 8.280 nan 0.000 0.540 107 P HA -0.082 nan 4.420 nan 0.000 0.217 107 P C 0.804 178.220 177.300 0.193 0.000 1.148 107 P CA 1.438 64.404 63.100 -0.224 0.000 0.828 107 P CB -0.017 31.395 31.700 -0.480 0.000 0.783 108 F N -2.131 117.976 119.950 0.261 0.000 2.693 108 F HA 0.206 4.737 4.527 0.007 0.000 0.303 108 F C 0.799 176.567 175.800 -0.053 0.000 1.097 108 F CA -0.619 57.443 58.000 0.104 0.000 1.330 108 F CB 0.284 39.345 39.000 0.102 0.000 1.067 108 F HN -0.210 nan 8.300 nan 0.000 0.565 109 L N 1.177 122.459 121.223 0.098 0.000 2.341 109 L HA 0.270 4.614 4.340 0.006 0.000 0.278 109 L C 0.959 177.850 176.870 0.034 0.000 1.005 109 L CA -0.641 54.145 54.840 -0.089 0.000 0.818 109 L CB 1.311 43.211 42.059 -0.266 0.000 1.259 109 L HN 0.174 nan 8.230 nan 0.000 0.418 110 H N 2.577 121.630 119.070 -0.027 0.000 2.652 110 H HA 0.292 4.853 4.556 0.007 0.000 0.274 110 H C -0.177 175.135 175.328 -0.026 0.000 1.021 110 H CA -0.528 55.514 56.048 -0.011 0.000 1.187 110 H CB 0.688 30.434 29.762 -0.026 0.000 1.505 110 H HN 0.674 nan 8.280 nan 0.000 0.530 111 R N -0.156 120.177 120.500 -0.278 0.000 2.690 111 R HA 0.433 4.777 4.340 0.006 0.000 0.269 111 R C -2.081 174.144 176.300 -0.124 0.000 1.037 111 R CA -0.966 54.977 56.100 -0.262 0.000 0.877 111 R CB 1.413 31.529 30.300 -0.308 0.000 1.255 111 R HN 0.100 nan 8.270 nan 0.000 0.467 112 Y N -1.648 118.578 120.300 -0.123 0.000 2.677 112 Y HA 0.460 5.013 4.550 0.004 0.000 0.334 112 Y C -1.709 174.196 175.900 0.008 0.000 1.196 112 Y CA -1.715 56.334 58.100 -0.085 0.000 1.059 112 Y CB 0.522 38.918 38.460 -0.107 0.000 1.315 112 Y HN 0.601 nan 8.280 nan 0.000 0.455 113 Y N 2.866 123.218 120.300 0.087 0.000 2.569 113 Y HA 0.310 4.864 4.550 0.008 0.000 0.332 113 Y C -0.450 175.478 175.900 0.047 0.000 1.120 113 Y CA -0.479 57.621 58.100 0.000 0.000 1.416 113 Y CB 0.769 39.202 38.460 -0.046 0.000 1.210 113 Y HN 0.693 nan 8.280 nan 0.000 0.528 114 Q N 7.331 127.070 119.800 -0.102 0.000 2.506 114 Q HA 0.267 4.611 4.340 0.006 0.000 0.242 114 Q C 0.940 176.661 176.000 -0.465 0.000 1.060 114 Q CA -0.442 55.220 55.803 -0.236 0.000 0.826 114 Q CB 0.958 29.608 28.738 -0.146 0.000 1.169 114 Q HN 0.817 nan 8.270 nan 0.000 0.521 115 R N 1.084 121.082 120.500 -0.836 0.000 2.105 115 R HA -0.208 4.135 4.340 0.006 0.000 0.239 115 R C 2.104 178.100 176.300 -0.506 0.000 1.135 115 R CA 1.549 57.048 56.100 -1.002 0.000 0.967 115 R CB 0.070 29.499 30.300 -1.450 0.000 0.861 115 R HN 0.577 nan 8.270 nan 0.000 0.442 116 Q N 1.081 120.689 119.800 -0.320 0.000 2.437 116 Q HA -0.121 4.222 4.340 0.006 0.000 0.210 116 Q C 1.402 177.356 176.000 -0.077 0.000 0.972 116 Q CA 1.386 57.105 55.803 -0.141 0.000 0.903 116 Q CB 0.021 28.699 28.738 -0.099 0.000 0.967 116 Q HN 0.447 nan 8.270 nan 0.000 0.486 117 L N 0.699 121.867 121.223 -0.092 0.000 2.607 117 L HA 0.254 4.598 4.340 0.006 0.000 0.228 117 L C 0.826 177.701 176.870 0.009 0.000 1.123 117 L CA -0.183 54.636 54.840 -0.036 0.000 0.890 117 L CB 0.461 42.495 42.059 -0.043 0.000 1.103 117 L HN -0.008 nan 8.230 nan 0.000 0.468 118 S N -0.388 115.327 115.700 0.025 0.000 2.422 118 S HA 0.173 4.646 4.470 0.006 0.000 0.308 118 S C 1.234 175.911 174.600 0.128 0.000 1.097 118 S CA -0.430 57.834 58.200 0.106 0.000 1.099 118 S CB 1.281 64.602 63.200 0.200 0.000 0.976 118 S HN 0.313 nan 8.310 nan 0.000 0.471 119 S N 3.056 118.817 115.700 0.100 0.000 2.453 119 S HA -0.090 4.384 4.470 0.006 0.000 0.231 119 S C 1.418 176.078 174.600 0.100 0.000 1.005 119 S CA 1.158 59.410 58.200 0.088 0.000 0.949 119 S CB -0.714 62.522 63.200 0.060 0.000 0.774 119 S HN 0.848 nan 8.310 nan 0.000 0.510 120 T N -2.265 112.364 114.554 0.125 0.000 3.086 120 T HA 0.224 4.578 4.350 0.006 0.000 0.250 120 T C 0.248 175.039 174.700 0.151 0.000 1.074 120 T CA -0.607 61.561 62.100 0.114 0.000 0.988 120 T CB -0.694 68.234 68.868 0.101 0.000 0.988 120 T HN 0.431 nan 8.240 nan 0.000 0.530 121 Y N 3.190 123.541 120.300 0.084 0.000 2.610 121 Y HA 0.401 4.955 4.550 0.006 0.000 0.332 121 Y C 0.081 176.020 175.900 0.065 0.000 1.201 121 Y CA -1.090 57.069 58.100 0.098 0.000 1.465 121 Y CB 0.392 38.891 38.460 0.066 0.000 1.283 121 Y HN 0.053 nan 8.280 nan 0.000 0.563 122 R N 4.709 124.774 120.500 -0.725 0.000 2.502 122 R HA 0.178 4.522 4.340 0.006 0.000 0.300 122 R C -1.580 174.210 176.300 -0.850 0.000 0.984 122 R CA -1.020 54.694 56.100 -0.643 0.000 0.882 122 R CB 1.221 31.377 30.300 -0.240 0.000 1.180 122 R HN 0.646 nan 8.270 nan 0.000 0.444 123 D N 3.255 123.223 120.400 -0.720 0.000 2.312 123 D HA 0.090 4.733 4.640 0.006 0.000 0.252 123 D C 0.576 176.809 176.300 -0.112 0.000 1.150 123 D CA -0.161 53.656 54.000 -0.306 0.000 0.870 123 D CB 1.216 41.969 40.800 -0.079 0.000 1.153 123 D HN 0.483 nan 8.370 nan 0.000 0.457 124 L N 3.494 124.704 121.223 -0.022 0.000 2.592 124 L HA 0.202 4.546 4.340 0.006 0.000 0.227 124 L C 0.781 177.665 176.870 0.023 0.000 1.127 124 L CA -0.136 54.706 54.840 0.004 0.000 0.884 124 L CB -0.156 41.923 42.059 0.033 0.000 1.065 124 L HN 0.457 nan 8.230 nan 0.000 0.457 125 R N 1.030 121.552 120.500 0.035 0.000 3.251 125 R HA -0.196 4.148 4.340 0.006 0.000 0.249 125 R C -0.110 176.216 176.300 0.043 0.000 0.949 125 R CA 0.670 56.794 56.100 0.040 0.000 0.645 125 R CB -1.487 28.827 30.300 0.024 0.000 1.065 125 R HN 0.247 nan 8.270 nan 0.000 0.452 126 K N -0.027 120.407 120.400 0.058 0.000 2.557 126 K HA 0.411 4.735 4.320 0.006 0.000 0.257 126 K C -0.266 176.380 176.600 0.077 0.000 0.933 126 K CA -0.106 56.216 56.287 0.058 0.000 0.820 126 K CB 1.897 34.430 32.500 0.054 0.000 1.330 126 K HN 0.166 nan 8.250 nan 0.000 0.432 127 G N 1.114 109.959 108.800 0.074 0.000 2.504 127 G HA2 0.558 4.522 3.960 0.006 0.000 0.288 127 G HA3 0.558 4.522 3.960 0.006 0.000 0.288 127 G C -1.215 173.754 174.900 0.114 0.000 1.182 127 G CA -0.497 44.661 45.100 0.096 0.000 0.894 127 G HN 0.358 nan 8.290 nan 0.000 0.521 128 V N 0.614 120.626 119.914 0.162 0.000 2.851 128 V HA 0.697 4.821 4.120 0.006 0.000 0.307 128 V C -2.071 174.130 176.094 0.179 0.000 1.129 128 V CA -0.973 61.424 62.300 0.161 0.000 0.932 128 V CB 1.887 33.837 31.823 0.210 0.000 1.024 128 V HN 0.842 nan 8.190 nan 0.000 0.426 129 Y N 5.602 125.831 120.300 -0.118 0.000 2.361 129 Y HA 0.795 5.347 4.550 0.004 0.000 0.337 129 Y C -1.319 174.280 175.900 -0.503 0.000 0.965 129 Y CA -0.899 57.048 58.100 -0.255 0.000 1.091 129 Y CB 2.128 40.495 38.460 -0.156 0.000 1.182 129 Y HN 0.464 nan 8.280 nan 0.000 0.450 130 V N 9.263 128.293 119.914 -1.473 0.000 2.409 130 V HA 0.464 4.588 4.120 0.006 0.000 0.290 130 V C -2.551 172.593 176.094 -1.583 0.000 1.017 130 V CA -1.575 59.764 62.300 -1.601 0.000 0.841 130 V CB 1.797 32.510 31.823 -1.851 0.000 1.003 130 V HN 0.682 nan 8.190 nan 0.000 0.426 131 P HA 0.466 nan 4.420 nan 0.000 0.301 131 P C -1.312 175.637 177.300 -0.586 0.000 1.338 131 P CA -0.378 62.281 63.100 -0.736 0.000 0.834 131 P CB 1.434 32.837 31.700 -0.494 0.000 0.967 132 Y N 0.519 120.689 120.300 -0.217 0.000 2.564 132 Y HA 0.215 4.768 4.550 0.006 0.000 0.347 132 Y C 2.500 178.373 175.900 -0.044 0.000 1.284 132 Y CA -0.066 57.977 58.100 -0.095 0.000 1.449 132 Y CB -0.270 38.189 38.460 -0.001 0.000 1.606 132 Y HN 0.206 nan 8.280 nan 0.000 0.594 133 T N 0.072 114.735 114.554 0.182 0.000 2.867 133 T HA -0.116 4.238 4.350 0.006 0.000 0.268 133 T C -0.176 174.574 174.700 0.083 0.000 1.057 133 T CA 1.408 63.559 62.100 0.084 0.000 1.136 133 T CB -0.301 68.601 68.868 0.056 0.000 0.874 133 T HN 0.493 nan 8.240 nan 0.000 0.466 134 Q N -0.473 119.403 119.800 0.126 0.000 2.284 134 Q HA 0.550 4.893 4.340 0.006 0.000 0.269 134 Q C -0.468 175.634 176.000 0.170 0.000 1.026 134 Q CA -0.360 55.511 55.803 0.112 0.000 0.831 134 Q CB 1.444 30.230 28.738 0.079 0.000 1.322 134 Q HN 0.222 nan 8.270 nan 0.000 0.419 135 G N 1.481 110.385 108.800 0.174 0.000 2.692 135 G HA2 0.222 4.186 3.960 0.006 0.000 0.686 135 G HA3 0.222 4.186 3.960 0.006 0.000 0.686 135 G C -1.340 173.719 174.900 0.265 0.000 1.243 135 G CA -0.369 44.876 45.100 0.241 0.000 0.782 135 G HN 1.223 nan 8.290 nan 0.000 0.625 136 K N -0.434 120.099 120.400 0.222 0.000 2.607 136 K HA 0.790 5.114 4.320 0.006 0.000 0.287 136 K C -0.629 175.983 176.600 0.021 0.000 0.996 136 K CA -1.018 55.275 56.287 0.010 0.000 0.876 136 K CB 1.677 34.167 32.500 -0.018 0.000 1.496 136 K HN 1.705 nan 8.250 nan 0.000 0.415 137 W N 0.229 121.437 121.300 -0.154 0.000 3.074 137 W HA 0.564 5.226 4.660 0.003 0.000 0.332 137 W C -1.604 174.898 176.519 -0.028 0.000 1.253 137 W CA -0.667 56.585 57.345 -0.155 0.000 1.180 137 W CB 1.129 30.321 29.460 -0.447 0.000 1.445 137 W HN 0.652 nan 8.180 nan 0.000 0.573 138 E N 0.543 121.061 120.200 0.530 0.000 2.288 138 E HA 0.696 5.049 4.350 0.006 0.000 0.268 138 E C -0.258 176.614 176.600 0.453 0.000 0.885 138 E CA -0.717 55.961 56.400 0.463 0.000 0.767 138 E CB 2.803 32.666 29.700 0.271 0.000 1.220 138 E HN 0.701 nan 8.360 nan 0.000 0.427 139 G N 1.199 110.241 108.800 0.403 0.000 2.682 139 G HA2 0.411 4.375 3.960 0.006 0.000 0.303 139 G HA3 0.411 4.375 3.960 0.006 0.000 0.303 139 G C -1.416 173.587 174.900 0.172 0.000 1.341 139 G CA -0.671 44.559 45.100 0.218 0.000 0.784 139 G HN 0.396 nan 8.290 nan 0.000 0.497 140 E N -0.014 120.252 120.200 0.111 0.000 2.176 140 E HA 0.460 4.813 4.350 0.006 0.000 0.267 140 E C -0.516 176.162 176.600 0.129 0.000 0.893 140 E CA -0.528 55.939 56.400 0.112 0.000 0.761 140 E CB 2.582 32.335 29.700 0.088 0.000 1.133 140 E HN 0.265 nan 8.360 nan 0.000 0.409 141 L N 2.156 123.460 121.223 0.135 0.000 2.395 141 L HA 0.641 4.985 4.340 0.006 0.000 0.269 141 L C 0.706 177.669 176.870 0.155 0.000 1.133 141 L CA -0.032 54.891 54.840 0.139 0.000 0.812 141 L CB 0.868 42.998 42.059 0.118 0.000 1.125 141 L HN 0.713 nan 8.230 nan 0.000 0.452 142 G N 0.396 109.299 108.800 0.171 0.000 2.548 142 G HA2 0.569 4.532 3.960 0.006 0.000 0.301 142 G HA3 0.569 4.532 3.960 0.006 0.000 0.301 142 G C -1.269 173.722 174.900 0.152 0.000 1.349 142 G CA -0.075 45.119 45.100 0.157 0.000 0.792 142 G HN 0.597 nan 8.290 nan 0.000 0.481 143 T N -2.059 112.556 114.554 0.102 0.000 2.906 143 T HA 0.790 5.144 4.350 0.006 0.000 0.295 143 T C -1.492 173.314 174.700 0.176 0.000 1.075 143 T CA -0.594 61.584 62.100 0.131 0.000 1.005 143 T CB 2.964 71.874 68.868 0.071 0.000 1.136 143 T HN 0.688 nan 8.240 nan 0.000 0.498 144 D N -0.245 120.268 120.400 0.188 0.000 2.692 144 D HA 0.326 4.969 4.640 0.006 0.000 0.290 144 D C -1.092 175.301 176.300 0.154 0.000 1.281 144 D CA -0.624 53.496 54.000 0.201 0.000 0.804 144 D CB 1.776 42.754 40.800 0.296 0.000 1.331 144 D HN 0.686 nan 8.370 nan 0.000 0.432 145 L N 1.105 122.407 121.223 0.132 0.000 2.331 145 L HA 0.516 4.859 4.340 0.006 0.000 0.278 145 L C -0.165 176.773 176.870 0.114 0.000 1.106 145 L CA -0.598 54.305 54.840 0.105 0.000 0.824 145 L CB 1.221 43.328 42.059 0.080 0.000 1.142 145 L HN 0.082 nan 8.230 nan 0.000 0.443 146 V N 2.071 122.064 119.914 0.132 0.000 2.735 146 V HA 0.607 4.730 4.120 0.006 0.000 0.310 146 V C -0.250 175.912 176.094 0.114 0.000 1.061 146 V CA -0.439 61.946 62.300 0.141 0.000 0.913 146 V CB 2.126 34.094 31.823 0.241 0.000 1.005 146 V HN 0.854 nan 8.190 nan 0.000 0.428 147 S N 3.126 118.864 115.700 0.063 0.000 2.651 147 S HA 0.747 5.221 4.470 0.006 0.000 0.279 147 S C -0.940 173.663 174.600 0.006 0.000 1.148 147 S CA -0.601 57.626 58.200 0.044 0.000 0.837 147 S CB 2.043 65.257 63.200 0.023 0.000 1.138 147 S HN 0.554 nan 8.310 nan 0.000 0.478 148 I N 2.333 122.906 120.570 0.005 0.000 2.466 148 I HA 0.281 4.454 4.170 0.006 0.000 0.279 148 I C -2.099 173.993 176.117 -0.042 0.000 1.033 148 I CA -2.179 59.110 61.300 -0.017 0.000 1.123 148 I CB 1.968 39.971 38.000 0.005 0.000 1.237 148 I HN 0.381 nan 8.210 nan 0.000 0.460 149 P HA -0.193 nan 4.420 nan 0.000 0.216 149 P C 0.382 177.457 177.300 -0.376 0.000 1.157 149 P CA 1.597 64.536 63.100 -0.268 0.000 0.880 149 P CB 0.056 31.539 31.700 -0.361 0.000 0.791 150 H N -1.038 118.056 119.070 0.039 0.000 2.423 150 H HA 0.562 5.122 4.556 0.006 0.000 0.227 150 H C 0.916 176.274 175.328 0.050 0.000 1.596 150 H CA 0.034 56.109 56.048 0.045 0.000 1.207 150 H CB -0.104 29.682 29.762 0.040 0.000 1.595 150 H HN 0.121 nan 8.280 nan 0.000 0.534 151 G N 1.038 109.897 108.800 0.099 0.000 2.871 151 G HA2 0.274 4.238 3.960 0.006 0.000 0.282 151 G HA3 0.274 4.238 3.960 0.006 0.000 0.282 151 G C -2.807 172.151 174.900 0.096 0.000 1.212 151 G CA -1.102 44.058 45.100 0.100 0.000 0.812 151 G HN -0.015 nan 8.290 nan 0.000 0.547 152 P HA 0.151 nan 4.420 nan 0.000 0.272 152 P C -0.815 176.521 177.300 0.059 0.000 1.223 152 P CA -0.265 62.888 63.100 0.088 0.000 0.784 152 P CB 0.782 32.525 31.700 0.072 0.000 0.923 153 N N 1.226 119.959 118.700 0.055 0.000 3.298 153 N HA 0.216 4.960 4.740 0.006 0.000 0.292 153 N C -0.060 175.468 175.510 0.030 0.000 1.271 153 N CA -0.007 53.064 53.050 0.036 0.000 1.184 153 N CB 0.054 38.562 38.487 0.034 0.000 1.452 153 N HN 0.281 nan 8.380 nan 0.000 0.534 154 V N -2.147 117.782 119.914 0.025 0.000 3.159 154 V HA 0.696 4.820 4.120 0.006 0.000 0.308 154 V C -0.143 175.959 176.094 0.013 0.000 1.190 154 V CA -0.651 61.658 62.300 0.015 0.000 1.037 154 V CB 2.214 34.037 31.823 0.000 0.000 1.060 154 V HN 0.051 nan 8.190 nan 0.000 0.437 155 T N 2.047 116.605 114.554 0.007 0.000 2.848 155 T HA 0.762 5.116 4.350 0.006 0.000 0.285 155 T C -0.538 174.160 174.700 -0.003 0.000 0.995 155 T CA -0.290 61.821 62.100 0.018 0.000 0.970 155 T CB 1.431 70.313 68.868 0.023 0.000 0.976 155 T HN 1.577 nan 8.240 nan 0.000 0.441 156 V N 1.284 121.201 119.914 0.004 0.000 2.914 156 V HA 0.747 4.871 4.120 0.006 0.000 0.314 156 V C -0.451 175.651 176.094 0.013 0.000 1.084 156 V CA -1.517 60.759 62.300 -0.040 0.000 0.963 156 V CB 1.997 33.720 31.823 -0.167 0.000 1.025 156 V HN 0.836 nan 8.190 nan 0.000 0.432 157 R N 2.081 122.580 120.500 -0.003 0.000 2.202 157 R HA 0.796 5.139 4.340 0.006 0.000 0.334 157 R C -0.293 176.034 176.300 0.044 0.000 1.036 157 R CA 0.306 56.431 56.100 0.040 0.000 0.878 157 R CB 0.913 31.229 30.300 0.026 0.000 1.067 157 R HN 1.250 nan 8.270 nan 0.000 0.457 158 A N 4.028 126.925 122.820 0.129 0.000 2.430 158 A HA 0.455 4.779 4.320 0.006 0.000 0.300 158 A C -1.027 176.697 177.584 0.233 0.000 1.124 158 A CA -1.069 51.077 52.037 0.181 0.000 0.766 158 A CB 1.305 20.507 19.000 0.337 0.000 1.328 158 A HN 0.773 nan 8.150 nan 0.000 0.424 159 N N 0.327 119.167 118.700 0.233 0.000 2.518 159 N HA 0.431 5.175 4.740 0.006 0.000 0.266 159 N C -0.938 174.742 175.510 0.284 0.000 1.196 159 N CA 0.553 53.732 53.050 0.215 0.000 0.947 159 N CB 0.751 39.345 38.487 0.179 0.000 1.098 159 N HN 0.512 nan 8.380 nan 0.000 0.450 160 I N 0.811 121.484 120.570 0.172 0.000 2.534 160 I HA 0.300 4.474 4.170 0.006 0.000 0.288 160 I C -0.399 175.724 176.117 0.011 0.000 1.077 160 I CA -0.992 60.307 61.300 -0.001 0.000 1.051 160 I CB 1.955 39.897 38.000 -0.096 0.000 1.234 160 I HN 0.365 nan 8.210 nan 0.000 0.425 161 A N 4.989 127.758 122.820 -0.086 0.000 2.269 161 A HA 0.762 5.086 4.320 0.006 0.000 0.302 161 A C 0.245 177.717 177.584 -0.188 0.000 1.266 161 A CA -0.410 51.589 52.037 -0.064 0.000 0.894 161 A CB 0.526 19.507 19.000 -0.031 0.000 1.147 161 A HN 0.805 nan 8.150 nan 0.000 0.537 162 A N 4.065 126.861 122.820 -0.041 0.000 2.343 162 A HA 0.531 4.855 4.320 0.006 0.000 0.305 162 A C 0.115 177.640 177.584 -0.099 0.000 1.308 162 A CA -0.341 51.681 52.037 -0.024 0.000 0.949 162 A CB -0.471 18.547 19.000 0.031 0.000 1.148 162 A HN 0.772 nan 8.150 nan 0.000 0.545 163 I N 3.433 123.886 120.570 -0.195 0.000 2.505 163 I HA 0.032 4.206 4.170 0.006 0.000 0.287 163 I C 1.535 177.639 176.117 -0.021 0.000 1.104 163 I CA 0.406 61.605 61.300 -0.168 0.000 1.387 163 I CB 0.881 38.726 38.000 -0.259 0.000 1.404 163 I HN 0.833 nan 8.210 nan 0.000 0.528 164 T N 1.145 115.717 114.554 0.030 0.000 2.990 164 T HA 0.293 4.646 4.350 0.006 0.000 0.249 164 T C 0.475 175.215 174.700 0.068 0.000 1.039 164 T CA -0.097 62.016 62.100 0.022 0.000 1.036 164 T CB 0.286 69.165 68.868 0.018 0.000 0.994 164 T HN 0.566 nan 8.240 nan 0.000 0.489 165 E N 0.867 121.145 120.200 0.131 0.000 2.343 165 E HA 0.594 4.947 4.350 0.006 0.000 0.278 165 E C -1.445 175.290 176.600 0.224 0.000 0.910 165 E CA -0.810 55.685 56.400 0.159 0.000 0.757 165 E CB 2.460 32.234 29.700 0.124 0.000 1.218 165 E HN 0.378 nan 8.360 nan 0.000 0.435 166 S N 1.186 117.031 115.700 0.242 0.000 2.565 166 S HA 0.613 5.087 4.470 0.006 0.000 0.269 166 S C -1.709 173.034 174.600 0.238 0.000 1.153 166 S CA -1.005 57.345 58.200 0.250 0.000 0.835 166 S CB 2.220 65.553 63.200 0.222 0.000 1.122 166 S HN 0.440 nan 8.310 nan 0.000 0.462 167 D N 0.362 120.896 120.400 0.223 0.000 2.686 167 D HA 0.398 5.041 4.640 0.006 0.000 0.249 167 D C -0.833 175.596 176.300 0.214 0.000 1.260 167 D CA -0.390 53.727 54.000 0.196 0.000 0.910 167 D CB 0.971 41.863 40.800 0.154 0.000 1.323 167 D HN 0.726 nan 8.370 nan 0.000 0.561 168 K N 2.140 122.666 120.400 0.211 0.000 3.035 168 K HA -0.255 4.068 4.320 0.006 0.000 0.262 168 K C 0.110 176.843 176.600 0.221 0.000 1.024 168 K CA 0.572 56.980 56.287 0.201 0.000 0.748 168 K CB -1.222 31.375 32.500 0.161 0.000 1.247 168 K HN 0.428 nan 8.250 nan 0.000 0.482 169 F N 0.120 120.084 119.950 0.024 0.000 2.387 169 F HA 0.273 4.805 4.527 0.008 0.000 0.278 169 F C 0.672 176.397 175.800 -0.126 0.000 1.010 169 F CA -0.049 57.902 58.000 -0.081 0.000 1.236 169 F CB 0.246 39.122 39.000 -0.206 0.000 1.137 169 F HN -0.054 nan 8.300 nan 0.000 0.604 170 F N 2.065 121.966 119.950 -0.083 0.000 2.506 170 F HA 0.233 4.762 4.527 0.004 0.000 0.351 170 F C 0.061 175.751 175.800 -0.183 0.000 1.136 170 F CA 0.076 57.840 58.000 -0.392 0.000 1.298 170 F CB 0.187 38.942 39.000 -0.409 0.000 1.145 170 F HN -0.225 nan 8.300 nan 0.000 0.593 171 I N 2.499 122.885 120.570 -0.307 0.000 2.378 171 I HA 0.128 4.302 4.170 0.006 0.000 0.291 171 I C -0.011 175.834 176.117 -0.453 0.000 0.992 171 I CA -0.624 60.510 61.300 -0.276 0.000 1.154 171 I CB 1.438 39.239 38.000 -0.330 0.000 1.315 171 I HN 0.589 nan 8.210 nan 0.000 0.448 172 N N 4.896 123.114 118.700 -0.804 0.000 2.414 172 N HA 0.038 4.782 4.740 0.006 0.000 0.268 172 N C 1.040 176.244 175.510 -0.508 0.000 1.286 172 N CA 1.028 53.441 53.050 -1.063 0.000 0.896 172 N CB 0.411 38.051 38.487 -1.412 0.000 1.093 172 N HN 1.001 nan 8.380 nan 0.000 0.480 173 G N 1.845 110.424 108.800 -0.369 0.000 2.176 173 G HA2 -0.345 3.618 3.960 0.006 0.000 0.253 173 G HA3 -0.345 3.618 3.960 0.006 0.000 0.253 173 G C 0.896 175.667 174.900 -0.215 0.000 0.979 173 G CA 0.552 45.511 45.100 -0.236 0.000 0.641 173 G HN 0.768 nan 8.290 nan 0.000 0.530 174 S N 0.029 115.528 115.700 -0.335 0.000 2.453 174 S HA 0.013 4.487 4.470 0.006 0.000 0.231 174 S C 1.417 175.845 174.600 -0.287 0.000 1.005 174 S CA 1.374 59.372 58.200 -0.337 0.000 0.949 174 S CB -0.207 62.526 63.200 -0.778 0.000 0.774 174 S HN 1.596 nan 8.310 nan 0.000 0.510 175 N N 0.331 118.830 118.700 -0.336 0.000 2.909 175 N HA -0.119 4.625 4.740 0.006 0.000 0.242 175 N C -0.370 174.849 175.510 -0.484 0.000 0.975 175 N CA 1.508 54.382 53.050 -0.293 0.000 0.921 175 N CB -1.825 36.565 38.487 -0.161 0.000 1.112 175 N HN 0.886 nan 8.380 nan 0.000 0.581 176 W N -0.576 120.451 121.300 -0.455 0.000 2.639 176 W HA 0.688 5.351 4.660 0.005 0.000 0.347 176 W C 0.198 176.607 176.519 -0.184 0.000 1.067 176 W CA -0.623 56.475 57.345 -0.412 0.000 1.218 176 W CB 0.511 29.777 29.460 -0.324 0.000 1.393 176 W HN -0.041 nan 8.180 nan 0.000 0.557 177 E N 0.986 121.326 120.200 0.234 0.000 2.630 177 E HA 0.360 4.714 4.350 0.006 0.000 0.218 177 E C 0.475 177.305 176.600 0.383 0.000 0.977 177 E CA -0.042 56.443 56.400 0.141 0.000 1.038 177 E CB 1.393 31.052 29.700 -0.068 0.000 1.051 177 E HN 0.644 nan 8.360 nan 0.000 0.487 178 G N 0.211 109.311 108.800 0.500 0.000 2.550 178 G HA2 0.566 4.529 3.960 0.006 0.000 0.293 178 G HA3 0.566 4.529 3.960 0.006 0.000 0.293 178 G C -1.858 173.146 174.900 0.173 0.000 1.402 178 G CA -0.712 44.590 45.100 0.336 0.000 0.784 178 G HN 0.063 nan 8.290 nan 0.000 0.482 179 I N -0.424 120.224 120.570 0.131 0.000 2.647 179 I HA 0.692 4.866 4.170 0.006 0.000 0.295 179 I C -1.569 174.654 176.117 0.177 0.000 1.078 179 I CA -1.272 60.055 61.300 0.046 0.000 1.048 179 I CB 2.132 40.236 38.000 0.173 0.000 1.239 179 I HN 0.463 nan 8.210 nan 0.000 0.421 180 L N 7.687 128.942 121.223 0.053 0.000 2.313 180 L HA 0.619 4.963 4.340 0.006 0.000 0.273 180 L C -0.017 176.850 176.870 -0.004 0.000 1.028 180 L CA -0.088 54.763 54.840 0.019 0.000 0.871 180 L CB 0.890 42.818 42.059 -0.218 0.000 1.242 180 L HN 0.631 nan 8.230 nan 0.000 0.434 181 G N 5.030 113.894 108.800 0.106 0.000 2.372 181 G HA2 0.349 4.313 3.960 0.006 0.000 0.286 181 G HA3 0.349 4.313 3.960 0.006 0.000 0.286 181 G C 0.492 175.410 174.900 0.030 0.000 1.153 181 G CA -0.361 44.794 45.100 0.091 0.000 0.985 181 G HN 0.734 nan 8.290 nan 0.000 0.429 182 L N 1.990 123.188 121.223 -0.042 0.000 2.607 182 L HA 0.243 4.586 4.340 0.006 0.000 0.228 182 L C 1.930 178.801 176.870 0.001 0.000 1.123 182 L CA -0.123 54.655 54.840 -0.104 0.000 0.890 182 L CB -0.096 41.714 42.059 -0.416 0.000 1.103 182 L HN 0.582 nan 8.230 nan 0.000 0.468 183 A N -0.842 121.957 122.820 -0.033 0.000 2.260 183 A HA 0.373 4.696 4.320 0.006 0.000 0.278 183 A C -0.570 176.814 177.584 -0.333 0.000 1.269 183 A CA -0.190 51.656 52.037 -0.319 0.000 0.824 183 A CB 0.006 18.885 19.000 -0.202 0.000 1.238 183 A HN 0.095 nan 8.150 nan 0.000 0.507 184 Y N -1.544 118.648 120.300 -0.180 0.000 2.298 184 Y HA 0.388 4.941 4.550 0.006 0.000 0.329 184 Y C 1.699 177.583 175.900 -0.028 0.000 1.293 184 Y CA 0.284 58.345 58.100 -0.064 0.000 1.388 184 Y CB 0.669 39.096 38.460 -0.056 0.000 1.309 184 Y HN 0.662 nan 8.280 nan 0.000 0.544 185 A N 0.511 123.447 122.820 0.194 0.000 1.978 185 A HA -0.235 4.089 4.320 0.006 0.000 0.220 185 A C 2.001 179.630 177.584 0.075 0.000 1.170 185 A CA 1.888 53.990 52.037 0.108 0.000 0.636 185 A CB -0.778 18.281 19.000 0.098 0.000 0.810 185 A HN 0.959 nan 8.150 nan 0.000 0.448 186 E N 0.089 120.344 120.200 0.092 0.000 2.171 186 E HA -0.198 4.155 4.350 0.006 0.000 0.197 186 E C 1.476 178.105 176.600 0.049 0.000 0.997 186 E CA 1.563 58.003 56.400 0.067 0.000 0.810 186 E CB -0.239 29.515 29.700 0.089 0.000 0.738 186 E HN 0.853 nan 8.360 nan 0.000 0.467 187 I N -2.650 117.921 120.570 0.001 0.000 3.941 187 I HA 0.399 4.572 4.170 0.006 0.000 0.335 187 I C 0.445 176.514 176.117 -0.080 0.000 1.402 187 I CA -0.613 60.632 61.300 -0.090 0.000 1.112 187 I CB 0.445 38.246 38.000 -0.332 0.000 1.043 187 I HN -0.116 nan 8.210 nan 0.000 0.395 188 A N 1.858 124.664 122.820 -0.023 0.000 2.371 188 A HA 0.620 4.944 4.320 0.006 0.000 0.257 188 A C 0.076 177.643 177.584 -0.028 0.000 1.089 188 A CA -0.343 51.690 52.037 -0.007 0.000 0.794 188 A CB 0.463 19.487 19.000 0.041 0.000 1.029 188 A HN 0.338 nan 8.150 nan 0.000 0.488 189 R N 1.396 121.869 120.500 -0.045 0.000 2.604 189 R HA 0.389 4.732 4.340 0.006 0.000 0.287 189 R C -2.244 174.056 176.300 -0.000 0.000 0.970 189 R CA -2.295 53.764 56.100 -0.067 0.000 0.946 189 R CB 0.745 30.933 30.300 -0.186 0.000 1.127 189 R HN 0.408 nan 8.270 nan 0.000 0.473 190 P HA -0.084 nan 4.420 nan 0.000 0.219 190 P C -0.621 176.678 177.300 -0.003 0.000 1.150 190 P CA 1.161 64.261 63.100 -0.001 0.000 0.814 190 P CB 0.380 32.094 31.700 0.023 0.000 0.787 191 D N -3.710 116.695 120.400 0.009 0.000 2.768 191 D HA 0.077 4.720 4.640 0.006 0.000 0.327 191 D C -0.382 175.929 176.300 0.019 0.000 1.302 191 D CA -0.688 53.318 54.000 0.010 0.000 0.897 191 D CB -0.422 40.385 40.800 0.012 0.000 1.420 191 D HN -0.250 nan 8.370 nan 0.000 0.494 192 D N -0.892 119.520 120.400 0.020 0.000 2.392 192 D HA -0.088 4.556 4.640 0.006 0.000 0.228 192 D C 1.238 177.557 176.300 0.033 0.000 1.003 192 D CA 0.868 54.886 54.000 0.029 0.000 0.917 192 D CB -0.440 40.375 40.800 0.025 0.000 0.890 192 D HN 0.290 nan 8.370 nan 0.000 0.532 193 S N -0.678 115.040 115.700 0.029 0.000 2.527 193 S HA 0.003 4.477 4.470 0.006 0.000 0.222 193 S C 0.804 175.428 174.600 0.040 0.000 0.985 193 S CA -0.583 57.635 58.200 0.030 0.000 0.921 193 S CB -0.404 62.810 63.200 0.024 0.000 0.772 193 S HN 0.220 nan 8.310 nan 0.000 0.529 194 L N 3.333 124.586 121.223 0.050 0.000 2.334 194 L HA 0.389 4.733 4.340 0.006 0.000 0.286 194 L C 0.153 177.069 176.870 0.076 0.000 1.108 194 L CA -0.270 54.610 54.840 0.066 0.000 0.875 194 L CB 0.063 42.169 42.059 0.078 0.000 1.246 194 L HN 0.266 nan 8.230 nan 0.000 0.439 195 E N 6.273 126.514 120.200 0.068 0.000 2.585 195 E HA 0.040 4.394 4.350 0.006 0.000 0.252 195 E C -2.111 174.545 176.600 0.093 0.000 0.981 195 E CA -1.283 55.157 56.400 0.067 0.000 0.943 195 E CB 0.532 30.256 29.700 0.040 0.000 0.923 195 E HN 0.441 nan 8.360 nan 0.000 0.486 196 P HA -0.045 nan 4.420 nan 0.000 0.272 196 P C -0.015 177.362 177.300 0.128 0.000 1.230 196 P CA -0.164 63.020 63.100 0.139 0.000 0.788 196 P CB 0.379 32.152 31.700 0.121 0.000 0.949 197 F N 1.557 121.522 119.950 0.024 0.000 2.091 197 F HA -0.235 4.295 4.527 0.004 0.000 0.299 197 F C 1.954 177.711 175.800 -0.072 0.000 1.103 197 F CA 1.575 59.530 58.000 -0.075 0.000 1.228 197 F CB -0.680 38.162 39.000 -0.264 0.000 0.984 197 F HN 0.203 nan 8.300 nan 0.000 0.477 198 F N 1.292 121.168 119.950 -0.122 0.000 2.216 198 F HA -0.146 4.384 4.527 0.006 0.000 0.300 198 F C 1.968 177.653 175.800 -0.192 0.000 1.085 198 F CA 2.041 59.921 58.000 -0.199 0.000 1.326 198 F CB -0.642 38.329 39.000 -0.049 0.000 1.027 198 F HN 0.009 nan 8.300 nan 0.000 0.497 199 D N -0.997 119.408 120.400 0.009 0.000 2.117 199 D HA -0.168 4.475 4.640 0.006 0.000 0.197 199 D C 2.391 178.599 176.300 -0.155 0.000 0.987 199 D CA 1.672 55.666 54.000 -0.010 0.000 0.829 199 D CB -0.244 40.588 40.800 0.052 0.000 0.961 199 D HN 0.134 nan 8.370 nan 0.000 0.460 200 S N 0.186 115.745 115.700 -0.234 0.000 2.356 200 S HA -0.122 4.352 4.470 0.006 0.000 0.223 200 S C 1.800 176.164 174.600 -0.394 0.000 1.032 200 S CA 0.381 58.418 58.200 -0.272 0.000 1.005 200 S CB -0.330 62.710 63.200 -0.266 0.000 0.867 200 S HN 0.188 nan 8.310 nan 0.000 0.449 201 L N 2.000 122.826 121.223 -0.663 0.000 2.013 201 L HA -0.085 4.259 4.340 0.006 0.000 0.212 201 L C 2.175 178.757 176.870 -0.479 0.000 1.073 201 L CA 1.753 56.176 54.840 -0.694 0.000 0.753 201 L CB -0.740 40.694 42.059 -1.041 0.000 0.890 201 L HN 0.145 nan 8.230 nan 0.000 0.432 202 V N -0.297 119.338 119.914 -0.465 0.000 2.453 202 V HA -0.255 3.868 4.120 0.006 0.000 0.247 202 V C 2.636 178.617 176.094 -0.188 0.000 1.048 202 V CA 1.997 64.129 62.300 -0.279 0.000 1.049 202 V CB -0.651 31.073 31.823 -0.164 0.000 0.672 202 V HN 0.536 nan 8.190 nan 0.000 0.457 203 K N -0.195 120.102 120.400 -0.171 0.000 2.097 203 K HA -0.182 4.142 4.320 0.006 0.000 0.205 203 K C 2.077 178.588 176.600 -0.150 0.000 1.050 203 K CA 1.475 57.685 56.287 -0.129 0.000 0.938 203 K CB -0.010 32.431 32.500 -0.097 0.000 0.718 203 K HN 0.517 nan 8.250 nan 0.000 0.442 204 Q N -0.078 119.618 119.800 -0.174 0.000 2.424 204 Q HA 0.004 4.348 4.340 0.006 0.000 0.204 204 Q C 0.514 176.411 176.000 -0.172 0.000 0.933 204 Q CA 0.831 56.540 55.803 -0.156 0.000 0.929 204 Q CB 0.919 29.573 28.738 -0.140 0.000 1.037 204 Q HN 0.384 nan 8.270 nan 0.000 0.511 205 T N -3.972 110.460 114.554 -0.203 0.000 2.724 205 T HA 0.280 4.633 4.350 0.006 0.000 0.274 205 T C -0.019 174.522 174.700 -0.264 0.000 0.984 205 T CA -0.744 61.248 62.100 -0.181 0.000 1.024 205 T CB 0.837 69.644 68.868 -0.101 0.000 1.320 205 T HN 0.016 nan 8.240 nan 0.000 0.555 206 H N -1.062 117.986 119.070 -0.037 0.000 2.529 206 H HA 0.482 5.042 4.556 0.007 0.000 0.277 206 H C 0.236 175.561 175.328 -0.004 0.000 1.004 206 H CA -0.218 55.822 56.048 -0.014 0.000 1.167 206 H CB -0.034 29.729 29.762 0.002 0.000 1.445 206 H HN 0.265 nan 8.280 nan 0.000 0.554 207 V N 3.293 123.233 119.914 0.044 0.000 2.540 207 V HA 0.013 4.136 4.120 0.006 0.000 0.297 207 V C -1.780 174.341 176.094 0.045 0.000 1.024 207 V CA -1.337 60.984 62.300 0.035 0.000 1.105 207 V CB 0.518 32.306 31.823 -0.057 0.000 0.938 207 V HN 0.196 nan 8.190 nan 0.000 0.482 208 P HA 0.021 nan 4.420 nan 0.000 0.267 208 P C -0.006 177.403 177.300 0.181 0.000 1.200 208 P CA -0.113 63.061 63.100 0.124 0.000 0.772 208 P CB 0.276 32.055 31.700 0.132 0.000 0.855 209 N N 3.083 121.898 118.700 0.192 0.000 3.103 209 N HA 0.187 4.931 4.740 0.006 0.000 0.305 209 N C -0.927 174.766 175.510 0.307 0.000 1.232 209 N CA 0.291 53.533 53.050 0.321 0.000 1.190 209 N CB -1.156 37.469 38.487 0.230 0.000 1.461 209 N HN 0.329 nan 8.380 nan 0.000 0.538 210 L N 1.441 122.876 121.223 0.353 0.000 2.612 210 L HA 0.599 4.943 4.340 0.006 0.000 0.256 210 L C -1.833 175.136 176.870 0.165 0.000 0.949 210 L CA -0.912 53.995 54.840 0.112 0.000 0.867 210 L CB 1.051 43.129 42.059 0.030 0.000 1.417 210 L HN 0.137 nan 8.230 nan 0.000 0.414 211 F N 1.122 120.987 119.950 -0.142 0.000 2.662 211 F HA 0.916 5.447 4.527 0.007 0.000 0.312 211 F C -1.094 174.621 175.800 -0.141 0.000 1.113 211 F CA -0.417 57.490 58.000 -0.156 0.000 0.951 211 F CB 1.740 40.571 39.000 -0.282 0.000 1.344 211 F HN 0.493 nan 8.300 nan 0.000 0.462 212 S N 1.671 117.388 115.700 0.028 0.000 2.549 212 S HA 0.854 5.328 4.470 0.006 0.000 0.280 212 S C -1.631 173.018 174.600 0.081 0.000 1.109 212 S CA -0.836 57.279 58.200 -0.142 0.000 0.905 212 S CB 1.879 64.832 63.200 -0.410 0.000 1.081 212 S HN 0.876 nan 8.310 nan 0.000 0.477 213 L N 1.825 123.075 121.223 0.046 0.000 2.385 213 L HA 0.583 4.927 4.340 0.006 0.000 0.273 213 L C -0.450 176.528 176.870 0.181 0.000 0.990 213 L CA -0.424 54.495 54.840 0.132 0.000 0.821 213 L CB 2.105 44.242 42.059 0.130 0.000 1.279 213 L HN 0.795 nan 8.230 nan 0.000 0.412 214 Q N 4.768 124.671 119.800 0.171 0.000 2.401 214 Q HA 0.476 4.820 4.340 0.006 0.000 0.260 214 Q C -1.675 174.273 176.000 -0.086 0.000 1.034 214 Q CA -0.542 55.337 55.803 0.127 0.000 0.737 214 Q CB 1.253 30.040 28.738 0.082 0.000 1.227 214 Q HN 0.623 nan 8.270 nan 0.000 0.488 215 L N 3.312 124.424 121.223 -0.186 0.000 2.265 215 L HA 0.465 4.809 4.340 0.006 0.000 0.288 215 L C -0.597 176.068 176.870 -0.342 0.000 1.058 215 L CA -0.822 53.697 54.840 -0.535 0.000 0.809 215 L CB 1.238 42.889 42.059 -0.679 0.000 1.179 215 L HN 0.661 nan 8.230 nan 0.000 0.429 216 c N 3.285 121.708 118.600 -0.296 0.000 2.225 216 c HA 0.489 5.063 4.570 0.006 0.000 0.323 216 c C 1.070 175.178 174.090 0.031 0.000 1.164 216 c CA -0.955 55.324 56.329 -0.084 0.000 1.565 216 c CB 0.084 42.562 42.510 -0.054 0.000 2.124 216 c HN 0.926 nan 8.230 nan 0.000 0.461 217 G N 1.808 110.624 108.800 0.027 0.000 2.432 217 G HA2 0.451 4.414 3.960 0.006 0.000 0.257 217 G HA3 0.451 4.414 3.960 0.006 0.000 0.257 217 G C 0.811 175.645 174.900 -0.111 0.000 1.238 217 G CA 0.244 45.362 45.100 0.029 0.000 0.838 217 G HN 0.950 nan 8.290 nan 0.000 0.547 218 A N 0.979 123.650 122.820 -0.248 0.000 2.016 218 A HA 0.403 4.727 4.320 0.006 0.000 0.217 218 A C 2.180 179.378 177.584 -0.643 0.000 1.162 218 A CA 1.686 53.375 52.037 -0.579 0.000 0.662 218 A CB -0.468 17.942 19.000 -0.984 0.000 0.812 218 A HN 2.298 nan 8.150 nan 0.000 0.450 219 G N -2.448 106.152 108.800 -0.334 0.000 2.195 219 G HA2 -0.207 3.757 3.960 0.006 0.000 0.246 219 G HA3 -0.207 3.757 3.960 0.006 0.000 0.246 219 G C 0.132 175.129 174.900 0.163 0.000 0.984 219 G CA 0.434 45.504 45.100 -0.051 0.000 0.633 219 G HN 1.411 nan 8.290 nan 0.000 0.525 220 F N -1.868 118.128 119.950 0.076 0.000 2.711 220 F HA 0.809 5.339 4.527 0.006 0.000 0.313 220 F C -2.913 172.897 175.800 0.017 0.000 1.141 220 F CA -3.004 55.026 58.000 0.050 0.000 0.941 220 F CB 0.168 39.192 39.000 0.039 0.000 1.349 220 F HN -0.052 nan 8.300 nan 0.000 0.464 221 P HA 0.392 nan 4.420 nan 0.000 0.271 221 P C -1.149 176.241 177.300 0.150 0.000 1.216 221 P CA -0.091 63.067 63.100 0.098 0.000 0.776 221 P CB 0.792 32.529 31.700 0.061 0.000 0.881 222 L N 3.021 124.275 121.223 0.052 0.000 2.325 222 L HA 0.386 4.729 4.340 0.006 0.000 0.281 222 L C 0.713 177.603 176.870 0.034 0.000 1.004 222 L CA -0.946 53.929 54.840 0.059 0.000 0.823 222 L CB 1.356 43.414 42.059 -0.000 0.000 1.236 222 L HN 0.421 nan 8.230 nan 0.000 0.415 223 N N 1.539 120.264 118.700 0.042 0.000 2.327 223 N HA 0.016 4.760 4.740 0.006 0.000 0.257 223 N C 0.644 176.158 175.510 0.007 0.000 1.281 223 N CA -0.421 52.639 53.050 0.017 0.000 0.942 223 N CB 0.435 38.931 38.487 0.016 0.000 1.199 223 N HN 0.612 nan 8.380 nan 0.000 0.532 224 Q N -0.407 119.389 119.800 -0.007 0.000 2.045 224 Q HA -0.207 4.136 4.340 0.006 0.000 0.206 224 Q C 1.485 177.485 176.000 -0.000 0.000 0.991 224 Q CA 2.429 58.224 55.803 -0.013 0.000 0.851 224 Q CB -0.245 28.476 28.738 -0.028 0.000 0.911 224 Q HN 0.735 nan 8.270 nan 0.000 0.418 225 S N 0.468 116.169 115.700 0.002 0.000 2.368 225 S HA -0.163 4.311 4.470 0.006 0.000 0.225 225 S C 1.641 176.254 174.600 0.021 0.000 1.030 225 S CA 1.460 59.665 58.200 0.008 0.000 0.999 225 S CB -0.229 62.974 63.200 0.005 0.000 0.844 225 S HN 0.434 nan 8.310 nan 0.000 0.459 226 E N 0.450 120.667 120.200 0.028 0.000 2.077 226 E HA -0.091 4.263 4.350 0.006 0.000 0.193 226 E C 2.092 178.714 176.600 0.037 0.000 0.989 226 E CA 1.042 57.467 56.400 0.042 0.000 0.800 226 E CB -0.280 29.459 29.700 0.065 0.000 0.746 226 E HN 0.263 nan 8.360 nan 0.000 0.452 227 V N 1.232 121.163 119.914 0.028 0.000 2.759 227 V HA -0.164 3.959 4.120 0.006 0.000 0.256 227 V C 1.841 177.964 176.094 0.049 0.000 1.080 227 V CA 1.212 63.526 62.300 0.024 0.000 1.101 227 V CB -0.159 31.671 31.823 0.013 0.000 0.698 227 V HN 0.232 nan 8.190 nan 0.000 0.477 228 L N -0.316 120.940 121.223 0.055 0.000 2.240 228 L HA 0.107 4.451 4.340 0.006 0.000 0.211 228 L C 2.437 179.344 176.870 0.062 0.000 1.106 228 L CA 1.189 56.077 54.840 0.080 0.000 0.793 228 L CB -0.486 41.609 42.059 0.060 0.000 0.927 228 L HN 0.385 nan 8.230 nan 0.000 0.446 229 A N -1.541 121.303 122.820 0.041 0.000 2.169 229 A HA 0.074 4.397 4.320 0.006 0.000 0.210 229 A C 1.307 178.905 177.584 0.022 0.000 1.168 229 A CA 0.073 52.129 52.037 0.031 0.000 0.813 229 A CB 0.059 19.076 19.000 0.027 0.000 0.861 229 A HN 0.222 nan 8.150 nan 0.000 0.481 230 S N -0.000 115.712 115.700 0.021 0.000 2.584 230 S HA 0.429 4.903 4.470 0.006 0.000 0.273 230 S C -0.129 174.467 174.600 -0.006 0.000 1.311 230 S CA -0.377 57.830 58.200 0.012 0.000 1.034 230 S CB 0.775 63.983 63.200 0.014 0.000 0.939 230 S HN 0.201 nan 8.310 nan 0.000 0.513 231 V N 4.825 124.733 119.914 -0.010 0.000 2.455 231 V HA 0.355 4.479 4.120 0.006 0.000 0.273 231 V C 1.423 177.513 176.094 -0.007 0.000 1.045 231 V CA 0.458 62.744 62.300 -0.024 0.000 0.976 231 V CB 0.913 32.720 31.823 -0.027 0.000 0.993 231 V HN 1.106 nan 8.190 nan 0.000 0.475 232 G N 2.847 111.650 108.800 0.005 0.000 3.088 232 G HA2 0.566 4.529 3.960 0.006 0.000 0.217 232 G HA3 0.566 4.529 3.960 0.006 0.000 0.217 232 G C 0.534 175.454 174.900 0.034 0.000 1.159 232 G CA 0.562 45.731 45.100 0.115 0.000 0.760 232 G HN 1.285 nan 8.290 nan 0.000 0.550 233 G N -0.936 107.842 108.800 -0.036 0.000 2.320 233 G HA2 0.369 4.332 3.960 0.006 0.000 0.274 233 G HA3 0.369 4.332 3.960 0.006 0.000 0.274 233 G C -1.157 173.709 174.900 -0.056 0.000 1.324 233 G CA -0.129 44.921 45.100 -0.083 0.000 0.957 233 G HN 0.721 nan 8.290 nan 0.000 0.481 234 S N -0.525 115.151 115.700 -0.040 0.000 2.541 234 S HA 0.724 5.197 4.470 0.006 0.000 0.280 234 S C -0.499 174.123 174.600 0.037 0.000 1.112 234 S CA -0.414 57.789 58.200 0.004 0.000 0.925 234 S CB 1.801 65.013 63.200 0.020 0.000 1.067 234 S HN 1.001 nan 8.310 nan 0.000 0.479 235 M N 4.180 123.804 119.600 0.040 0.000 2.046 235 M HA 0.496 4.980 4.480 0.006 0.000 0.309 235 M C -1.841 174.500 176.300 0.068 0.000 0.935 235 M CA -0.665 54.667 55.300 0.053 0.000 0.915 235 M CB 0.286 32.884 32.600 -0.002 0.000 1.474 235 M HN 0.464 nan 8.290 nan 0.000 0.415 236 I N 6.445 127.063 120.570 0.080 0.000 2.297 236 I HA 0.278 4.452 4.170 0.006 0.000 0.291 236 I C -0.136 175.981 176.117 -0.000 0.000 1.033 236 I CA -0.461 60.831 61.300 -0.013 0.000 1.253 236 I CB 0.555 38.487 38.000 -0.113 0.000 1.396 236 I HN 0.634 nan 8.210 nan 0.000 0.476 237 I N 5.603 126.195 120.570 0.035 0.000 2.301 237 I HA 0.305 4.479 4.170 0.006 0.000 0.292 237 I C 1.233 177.403 176.117 0.089 0.000 1.046 237 I CA 0.152 61.548 61.300 0.161 0.000 1.282 237 I CB 0.509 38.619 38.000 0.182 0.000 1.409 237 I HN 0.901 nan 8.210 nan 0.000 0.484 238 G N 4.427 113.320 108.800 0.156 0.000 2.157 238 G HA2 -0.099 3.865 3.960 0.006 0.000 0.239 238 G HA3 -0.099 3.865 3.960 0.006 0.000 0.239 238 G C 0.340 175.208 174.900 -0.054 0.000 0.982 238 G CA -0.127 45.036 45.100 0.105 0.000 0.650 238 G HN 1.143 nan 8.290 nan 0.000 0.527 239 G N -1.234 107.376 108.800 -0.317 0.000 2.554 239 G HA2 0.632 4.596 3.960 0.006 0.000 0.306 239 G HA3 0.632 4.596 3.960 0.006 0.000 0.306 239 G C -1.533 173.109 174.900 -0.430 0.000 1.320 239 G CA -0.514 44.303 45.100 -0.471 0.000 0.800 239 G HN 0.751 nan 8.290 nan 0.000 0.481 240 I N 1.142 121.588 120.570 -0.207 0.000 2.418 240 I HA 0.305 4.478 4.170 0.006 0.000 0.287 240 I C -1.257 174.889 176.117 0.048 0.000 1.008 240 I CA -0.645 60.642 61.300 -0.022 0.000 1.104 240 I CB 2.173 40.174 38.000 0.003 0.000 1.264 240 I HN 0.348 nan 8.210 nan 0.000 0.438 241 D N 5.715 126.209 120.400 0.156 0.000 2.329 241 D HA 0.165 4.809 4.640 0.006 0.000 0.232 241 D C 0.846 177.143 176.300 -0.006 0.000 1.088 241 D CA -0.271 53.811 54.000 0.136 0.000 0.835 241 D CB 0.927 41.833 40.800 0.176 0.000 1.078 241 D HN 0.515 nan 8.370 nan 0.000 0.495 242 H N 1.775 120.953 119.070 0.180 0.000 2.545 242 H HA -0.077 4.483 4.556 0.006 0.000 0.282 242 H C 1.822 176.986 175.328 -0.274 0.000 1.020 242 H CA 0.817 56.837 56.048 -0.046 0.000 1.243 242 H CB 0.200 29.924 29.762 -0.062 0.000 1.377 242 H HN 0.390 nan 8.280 nan 0.000 0.581 243 S N 0.401 116.060 115.700 -0.068 0.000 2.522 243 S HA 0.019 4.493 4.470 0.006 0.000 0.227 243 S C 1.815 176.320 174.600 -0.157 0.000 0.986 243 S CA 0.061 58.196 58.200 -0.108 0.000 0.929 243 S CB -0.410 62.758 63.200 -0.053 0.000 0.769 243 S HN 0.291 nan 8.310 nan 0.000 0.529 244 L N 0.427 121.510 121.223 -0.233 0.000 2.591 244 L HA 0.314 4.658 4.340 0.006 0.000 0.228 244 L C 0.401 177.164 176.870 -0.179 0.000 1.133 244 L CA -0.180 54.466 54.840 -0.324 0.000 0.880 244 L CB -0.489 41.132 42.059 -0.731 0.000 1.033 244 L HN 0.582 nan 8.230 nan 0.000 0.450 245 Y N -2.375 117.806 120.300 -0.198 0.000 2.655 245 Y HA 0.683 5.236 4.550 0.006 0.000 0.336 245 Y C -0.372 175.544 175.900 0.026 0.000 1.154 245 Y CA -1.547 56.533 58.100 -0.032 0.000 1.055 245 Y CB 0.933 39.448 38.460 0.092 0.000 1.295 245 Y HN -0.099 nan 8.280 nan 0.000 0.465 246 T N -1.036 113.621 114.554 0.172 0.000 2.916 246 T HA 0.799 5.152 4.350 0.006 0.000 0.292 246 T C 0.351 175.179 174.700 0.212 0.000 1.055 246 T CA -0.264 61.874 62.100 0.062 0.000 1.009 246 T CB 1.099 69.998 68.868 0.051 0.000 1.118 246 T HN 2.341 nan 8.240 nan 0.000 0.497 247 G N 1.390 110.271 108.800 0.135 0.000 2.642 247 G HA2 -0.040 3.924 3.960 0.006 0.000 0.231 247 G HA3 -0.040 3.924 3.960 0.006 0.000 0.231 247 G C -0.219 174.843 174.900 0.269 0.000 1.338 247 G CA -0.268 44.941 45.100 0.181 0.000 0.883 247 G HN 1.235 nan 8.290 nan 0.000 0.570 248 S N -0.735 115.108 115.700 0.238 0.000 2.654 248 S HA 0.688 5.162 4.470 0.006 0.000 0.283 248 S C 0.346 174.996 174.600 0.084 0.000 1.180 248 S CA -0.558 57.734 58.200 0.153 0.000 1.021 248 S CB 1.477 64.680 63.200 0.005 0.000 1.018 248 S HN 0.641 nan 8.310 nan 0.000 0.532 249 L N 1.828 122.974 121.223 -0.128 0.000 2.292 249 L HA 0.422 4.765 4.340 0.006 0.000 0.284 249 L C -1.214 175.332 176.870 -0.539 0.000 1.065 249 L CA -0.285 54.340 54.840 -0.358 0.000 0.806 249 L CB 0.694 42.465 42.059 -0.481 0.000 1.175 249 L HN 0.648 nan 8.230 nan 0.000 0.431 250 W N 2.572 123.486 121.300 -0.642 0.000 2.632 250 W HA 0.461 5.125 4.660 0.006 0.000 0.328 250 W C -0.795 175.125 176.519 -0.999 0.000 1.044 250 W CA -0.242 56.580 57.345 -0.872 0.000 1.225 250 W CB 1.254 29.879 29.460 -1.392 0.000 1.396 250 W HN 0.200 nan 8.180 nan 0.000 0.499 251 Y N 1.443 121.549 120.300 -0.324 0.000 2.377 251 Y HA 0.533 5.086 4.550 0.006 0.000 0.339 251 Y C 0.539 176.593 175.900 0.256 0.000 1.011 251 Y CA -0.782 57.286 58.100 -0.052 0.000 1.093 251 Y CB 2.176 40.595 38.460 -0.068 0.000 1.201 251 Y HN 0.145 nan 8.280 nan 0.000 0.455 252 T N 4.727 119.600 114.554 0.532 0.000 2.856 252 T HA 0.509 4.862 4.350 0.006 0.000 0.283 252 T C -2.853 172.029 174.700 0.304 0.000 1.008 252 T CA -2.639 59.752 62.100 0.485 0.000 0.997 252 T CB 1.056 70.181 68.868 0.429 0.000 0.992 252 T HN 0.243 nan 8.240 nan 0.000 0.454 253 P HA 0.276 nan 4.420 nan 0.000 0.271 253 P C -0.534 176.875 177.300 0.182 0.000 1.218 253 P CA -0.205 63.001 63.100 0.175 0.000 0.780 253 P CB 0.325 32.109 31.700 0.140 0.000 0.901 254 I N 3.478 124.155 120.570 0.179 0.000 2.363 254 I HA 0.146 4.319 4.170 0.006 0.000 0.292 254 I C 1.977 178.197 176.117 0.172 0.000 1.075 254 I CA -0.069 61.363 61.300 0.220 0.000 1.333 254 I CB 0.558 38.718 38.000 0.268 0.000 1.415 254 I HN 0.441 nan 8.210 nan 0.000 0.502 255 R N 5.474 126.088 120.500 0.190 0.000 2.081 255 R HA -0.025 4.319 4.340 0.006 0.000 0.235 255 R C 0.709 177.077 176.300 0.113 0.000 1.131 255 R CA 1.353 57.545 56.100 0.153 0.000 0.960 255 R CB 0.284 30.694 30.300 0.184 0.000 0.856 255 R HN 0.589 nan 8.270 nan 0.000 0.436 256 R N -0.218 120.380 120.500 0.163 0.000 2.604 256 R HA 0.115 4.459 4.340 0.006 0.000 0.270 256 R C -1.665 174.704 176.300 0.116 0.000 1.052 256 R CA -0.473 55.660 56.100 0.054 0.000 0.902 256 R CB 1.643 31.894 30.300 -0.082 0.000 1.233 256 R HN 0.020 nan 8.270 nan 0.000 0.455 257 E N 4.603 124.706 120.200 -0.161 0.000 1.861 257 E HA 0.113 4.467 4.350 0.006 0.000 0.263 257 E C -0.295 176.194 176.600 -0.185 0.000 1.137 257 E CA -0.041 56.015 56.400 -0.573 0.000 0.944 257 E CB 0.311 29.320 29.700 -1.152 0.000 1.092 257 E HN 0.490 nan 8.360 nan 0.000 0.420 258 W N 1.862 123.095 121.300 -0.112 0.000 4.565 258 W HA 0.192 4.855 4.660 0.005 0.000 0.169 258 W C -0.394 176.094 176.519 -0.052 0.000 3.393 258 W CA -0.236 57.070 57.345 -0.066 0.000 1.387 258 W CB -0.467 28.930 29.460 -0.105 0.000 1.999 258 W HN 0.067 nan 8.180 nan 0.000 0.487 259 Y N 0.518 120.658 120.300 -0.267 0.000 2.344 259 Y HA 0.348 4.902 4.550 0.007 0.000 0.330 259 Y C -0.165 175.686 175.900 -0.082 0.000 1.330 259 Y CA -0.469 57.447 58.100 -0.307 0.000 1.479 259 Y CB 0.099 38.229 38.460 -0.551 0.000 1.428 259 Y HN -0.161 nan 8.280 nan 0.000 0.544 260 Y N 0.992 121.499 120.300 0.346 0.000 2.632 260 Y HA 0.124 4.678 4.550 0.006 0.000 0.336 260 Y C 0.304 176.369 175.900 0.274 0.000 1.237 260 Y CA -0.351 57.969 58.100 0.367 0.000 1.595 260 Y CB -0.112 38.581 38.460 0.389 0.000 1.508 260 Y HN 0.419 nan 8.280 nan 0.000 0.480 261 E N 3.010 123.435 120.200 0.374 0.000 2.259 261 E HA 0.478 4.832 4.350 0.006 0.000 0.281 261 E C -0.813 175.951 176.600 0.273 0.000 1.027 261 E CA -0.599 55.983 56.400 0.303 0.000 0.838 261 E CB 0.877 30.837 29.700 0.432 0.000 1.066 261 E HN 0.418 nan 8.360 nan 0.000 0.401 262 V N 1.544 121.582 119.914 0.207 0.000 3.156 262 V HA 0.640 4.763 4.120 0.006 0.000 0.311 262 V C -0.460 175.712 176.094 0.131 0.000 1.208 262 V CA -1.022 61.380 62.300 0.170 0.000 1.063 262 V CB 1.656 33.570 31.823 0.151 0.000 1.098 262 V HN 0.639 nan 8.190 nan 0.000 0.452 263 I N 1.561 122.190 120.570 0.097 0.000 2.447 263 I HA 0.480 4.654 4.170 0.006 0.000 0.287 263 I C -0.792 175.343 176.117 0.029 0.000 1.023 263 I CA -0.404 60.946 61.300 0.084 0.000 1.083 263 I CB 1.847 39.904 38.000 0.096 0.000 1.245 263 I HN 0.507 nan 8.210 nan 0.000 0.434 264 I N 6.638 127.231 120.570 0.039 0.000 2.365 264 I HA 0.117 4.291 4.170 0.006 0.000 0.291 264 I C 1.133 177.299 176.117 0.082 0.000 1.004 264 I CA -0.216 61.079 61.300 -0.009 0.000 1.311 264 I CB 1.639 39.616 38.000 -0.038 0.000 1.401 264 I HN 0.488 nan 8.210 nan 0.000 0.491 265 V N 2.786 122.721 119.914 0.034 0.000 3.645 265 V HA 0.413 4.536 4.120 0.006 0.000 0.275 265 V C 0.473 176.606 176.094 0.065 0.000 1.356 265 V CA 0.037 62.380 62.300 0.073 0.000 1.051 265 V CB -0.088 31.748 31.823 0.021 0.000 0.828 265 V HN 0.879 nan 8.190 nan 0.000 0.441 266 R N -0.425 120.058 120.500 -0.028 0.000 2.664 266 R HA 0.665 5.009 4.340 0.006 0.000 0.260 266 R C -2.521 173.616 176.300 -0.272 0.000 1.062 266 R CA -0.349 55.660 56.100 -0.152 0.000 0.902 266 R CB 2.551 32.524 30.300 -0.545 0.000 1.258 266 R HN 0.044 nan 8.270 nan 0.000 0.465 267 V N 2.509 122.216 119.914 -0.344 0.000 2.709 267 V HA 0.500 4.623 4.120 0.006 0.000 0.308 267 V C -0.829 175.175 176.094 -0.149 0.000 1.062 267 V CA -0.735 61.367 62.300 -0.331 0.000 0.901 267 V CB 2.065 33.513 31.823 -0.625 0.000 1.003 267 V HN 0.791 nan 8.190 nan 0.000 0.425 268 E N 4.091 124.253 120.200 -0.064 0.000 2.288 268 E HA 0.615 4.969 4.350 0.006 0.000 0.268 268 E C -1.544 175.047 176.600 -0.014 0.000 0.885 268 E CA -0.871 55.514 56.400 -0.024 0.000 0.767 268 E CB 2.771 32.490 29.700 0.031 0.000 1.220 268 E HN 0.360 nan 8.360 nan 0.000 0.427 269 I N 3.061 123.630 120.570 -0.002 0.000 2.411 269 I HA 0.201 4.374 4.170 0.006 0.000 0.284 269 I C -0.179 175.963 176.117 0.043 0.000 1.012 269 I CA -0.703 60.611 61.300 0.023 0.000 1.119 269 I CB 0.648 38.654 38.000 0.010 0.000 1.261 269 I HN 0.592 nan 8.210 nan 0.000 0.448 270 N N 5.100 123.842 118.700 0.069 0.000 2.727 270 N HA -0.208 4.536 4.740 0.006 0.000 0.249 270 N C 1.222 176.758 175.510 0.044 0.000 1.048 270 N CA 1.374 54.466 53.050 0.070 0.000 0.714 270 N CB -0.744 37.789 38.487 0.076 0.000 0.959 270 N HN 1.112 nan 8.380 nan 0.000 0.544 271 G N -1.142 107.680 108.800 0.036 0.000 2.234 271 G HA2 -0.387 3.577 3.960 0.006 0.000 0.260 271 G HA3 -0.387 3.577 3.960 0.006 0.000 0.260 271 G C -0.036 174.866 174.900 0.004 0.000 0.987 271 G CA 0.697 45.811 45.100 0.024 0.000 0.625 271 G HN 0.711 nan 8.290 nan 0.000 0.532 272 Q N 1.028 120.829 119.800 0.002 0.000 2.294 272 Q HA 0.439 4.782 4.340 0.006 0.000 0.257 272 Q C -0.406 175.579 176.000 -0.025 0.000 0.955 272 Q CA -0.633 55.163 55.803 -0.011 0.000 0.936 272 Q CB 0.605 29.340 28.738 -0.006 0.000 1.188 272 Q HN 0.226 nan 8.270 nan 0.000 0.420 273 D N 3.628 124.004 120.400 -0.040 0.000 2.450 273 D HA -0.089 4.554 4.640 0.006 0.000 0.247 273 D C 0.666 176.955 176.300 -0.019 0.000 1.162 273 D CA 0.019 53.988 54.000 -0.051 0.000 0.879 273 D CB 0.924 41.684 40.800 -0.067 0.000 1.163 273 D HN 0.620 nan 8.370 nan 0.000 0.472 274 L N 4.214 125.438 121.223 0.001 0.000 2.275 274 L HA -0.017 4.327 4.340 0.006 0.000 0.215 274 L C 1.385 178.288 176.870 0.056 0.000 1.119 274 L CA 1.198 56.060 54.840 0.037 0.000 0.790 274 L CB -0.756 41.347 42.059 0.073 0.000 0.919 274 L HN 0.777 nan 8.230 nan 0.000 0.443 275 K N -0.419 120.015 120.400 0.056 0.000 3.125 275 K HA -0.218 4.106 4.320 0.006 0.000 0.268 275 K C -0.393 176.205 176.600 -0.004 0.000 1.078 275 K CA 0.516 56.813 56.287 0.017 0.000 0.775 275 K CB -1.017 31.477 32.500 -0.010 0.000 1.253 275 K HN 0.357 nan 8.250 nan 0.000 0.486 276 M N 0.246 119.845 119.600 -0.001 0.000 2.644 276 M HA 0.205 4.688 4.480 0.006 0.000 0.316 276 M C 0.090 176.204 176.300 -0.309 0.000 1.200 276 M CA -0.942 54.260 55.300 -0.163 0.000 0.944 276 M CB 1.101 33.570 32.600 -0.218 0.000 1.691 276 M HN 0.047 nan 8.290 nan 0.000 0.471 277 D N 1.282 121.512 120.400 -0.283 0.000 2.472 277 D HA -0.017 4.626 4.640 0.006 0.000 0.248 277 D C 1.124 177.158 176.300 -0.444 0.000 1.174 277 D CA -0.107 53.740 54.000 -0.255 0.000 0.883 277 D CB 1.005 41.695 40.800 -0.182 0.000 1.149 277 D HN 0.857 nan 8.370 nan 0.000 0.488 278 c N 3.764 122.157 118.600 -0.345 0.000 2.409 278 c HA -0.057 4.517 4.570 0.006 0.000 0.284 278 c C 2.243 176.198 174.090 -0.225 0.000 1.354 278 c CA 0.121 56.240 56.329 -0.350 0.000 1.787 278 c CB -0.767 41.739 42.510 -0.007 0.000 1.900 278 c HN 0.679 nan 8.230 nan 0.000 0.520 279 K N 0.761 121.073 120.400 -0.147 0.000 2.209 279 K HA -0.113 4.211 4.320 0.006 0.000 0.204 279 K C 2.223 178.794 176.600 -0.049 0.000 1.048 279 K CA 1.395 57.667 56.287 -0.026 0.000 0.940 279 K CB -0.102 32.403 32.500 0.008 0.000 0.729 279 K HN 0.563 nan 8.250 nan 0.000 0.451 280 E N -0.255 119.820 120.200 -0.208 0.000 2.153 280 E HA -0.192 4.162 4.350 0.006 0.000 0.194 280 E C 1.755 178.361 176.600 0.009 0.000 0.988 280 E CA 1.218 57.526 56.400 -0.154 0.000 0.811 280 E CB -0.195 29.354 29.700 -0.252 0.000 0.746 280 E HN 0.564 nan 8.360 nan 0.000 0.466 281 Y N 0.796 121.118 120.300 0.036 0.000 2.421 281 Y HA -0.048 4.505 4.550 0.006 0.000 0.292 281 Y C 1.341 177.264 175.900 0.038 0.000 1.136 281 Y CA 0.270 58.386 58.100 0.027 0.000 1.255 281 Y CB 0.169 38.630 38.460 0.002 0.000 0.991 281 Y HN 0.005 nan 8.280 nan 0.000 0.552 282 N N -0.846 117.974 118.700 0.200 0.000 2.401 282 N HA 0.001 4.744 4.740 0.006 0.000 0.264 282 N C -1.271 174.325 175.510 0.143 0.000 1.238 282 N CA -0.074 53.071 53.050 0.159 0.000 0.889 282 N CB 0.284 38.877 38.487 0.177 0.000 1.196 282 N HN 0.201 nan 8.380 nan 0.000 0.511 283 Y N 2.765 123.021 120.300 -0.074 0.000 2.385 283 Y HA 0.194 4.748 4.550 0.007 0.000 0.341 283 Y C 0.481 176.252 175.900 -0.214 0.000 0.965 283 Y CA -1.215 56.711 58.100 -0.290 0.000 1.180 283 Y CB 0.568 38.824 38.460 -0.340 0.000 1.139 283 Y HN -0.000 nan 8.280 nan 0.000 0.502 284 D N 3.851 123.852 120.400 -0.664 0.000 2.369 284 D HA 0.114 4.758 4.640 0.006 0.000 0.211 284 D C -0.496 175.852 176.300 0.079 0.000 1.077 284 D CA 0.074 53.823 54.000 -0.418 0.000 0.842 284 D CB 0.117 40.722 40.800 -0.326 0.000 0.947 284 D HN 0.628 nan 8.370 nan 0.000 0.509 285 K N -2.361 118.042 120.400 0.005 0.000 2.711 285 K HA 0.549 4.872 4.320 0.006 0.000 0.294 285 K C -1.659 174.941 176.600 -0.001 0.000 1.037 285 K CA -0.853 55.485 56.287 0.085 0.000 0.858 285 K CB 0.910 33.451 32.500 0.069 0.000 1.521 285 K HN -0.184 nan 8.250 nan 0.000 0.386 286 S N 0.908 116.627 115.700 0.033 0.000 2.594 286 S HA 0.664 5.137 4.470 0.006 0.000 0.296 286 S C -0.659 173.949 174.600 0.013 0.000 1.124 286 S CA -0.844 57.363 58.200 0.011 0.000 1.011 286 S CB 0.645 63.876 63.200 0.052 0.000 1.016 286 S HN 0.581 nan 8.310 nan 0.000 0.485 287 I N -0.612 119.945 120.570 -0.021 0.000 3.042 287 I HA 0.804 4.977 4.170 0.006 0.000 0.310 287 I C -1.336 174.848 176.117 0.111 0.000 1.117 287 I CA -1.258 60.066 61.300 0.040 0.000 1.003 287 I CB 1.856 39.800 38.000 -0.094 0.000 1.228 287 I HN 0.261 nan 8.210 nan 0.000 0.443 288 V N 2.528 122.575 119.914 0.222 0.000 2.350 288 V HA 0.409 4.533 4.120 0.006 0.000 0.276 288 V C -0.974 175.283 176.094 0.273 0.000 1.028 288 V CA 0.064 62.513 62.300 0.248 0.000 0.860 288 V CB 0.960 32.946 31.823 0.271 0.000 0.990 288 V HN 0.739 nan 8.190 nan 0.000 0.453 289 D N 2.847 123.362 120.400 0.191 0.000 2.402 289 D HA 0.222 4.865 4.640 0.006 0.000 0.252 289 D C 1.006 177.378 176.300 0.120 0.000 1.294 289 D CA -0.144 53.948 54.000 0.153 0.000 0.948 289 D CB 1.889 42.751 40.800 0.103 0.000 1.202 289 D HN 0.473 nan 8.370 nan 0.000 0.561 290 S N 1.249 117.010 115.700 0.101 0.000 2.515 290 S HA 0.034 4.508 4.470 0.006 0.000 0.231 290 S C 1.714 176.351 174.600 0.061 0.000 0.987 290 S CA 0.470 58.719 58.200 0.082 0.000 0.936 290 S CB 0.147 63.369 63.200 0.038 0.000 0.766 290 S HN 0.393 nan 8.310 nan 0.000 0.528 291 G N 0.317 109.139 108.800 0.037 0.000 3.233 291 G HA2 0.350 4.314 3.960 0.006 0.000 0.227 291 G HA3 0.350 4.314 3.960 0.006 0.000 0.227 291 G C -0.058 174.849 174.900 0.012 0.000 1.175 291 G CA -0.127 44.969 45.100 -0.006 0.000 0.781 291 G HN 0.457 nan 8.290 nan 0.000 0.542 292 T N -0.403 114.177 114.554 0.043 0.000 2.881 292 T HA 0.347 4.701 4.350 0.006 0.000 0.290 292 T C 1.171 175.904 174.700 0.055 0.000 1.000 292 T CA -0.400 61.725 62.100 0.040 0.000 0.978 292 T CB 2.055 70.943 68.868 0.034 0.000 0.997 292 T HN -0.050 nan 8.240 nan 0.000 0.443 293 T N 3.028 117.611 114.554 0.049 0.000 2.668 293 T HA -0.029 4.325 4.350 0.006 0.000 0.262 293 T C 1.101 175.833 174.700 0.053 0.000 1.045 293 T CA 1.122 63.258 62.100 0.059 0.000 1.152 293 T CB -0.119 68.776 68.868 0.045 0.000 0.864 293 T HN 0.421 nan 8.240 nan 0.000 0.419 294 N N 1.225 119.940 118.700 0.025 0.000 2.445 294 N HA 0.359 5.103 4.740 0.006 0.000 0.264 294 N C -0.679 174.835 175.510 0.006 0.000 1.227 294 N CA -0.695 52.356 53.050 0.002 0.000 0.963 294 N CB 0.270 38.735 38.487 -0.035 0.000 1.188 294 N HN 0.112 nan 8.380 nan 0.000 0.491 295 L N 0.965 122.182 121.223 -0.010 0.000 2.313 295 L HA 0.310 4.653 4.340 0.006 0.000 0.282 295 L C -0.241 176.618 176.870 -0.019 0.000 1.092 295 L CA 0.097 54.935 54.840 -0.003 0.000 0.831 295 L CB -0.032 42.020 42.059 -0.011 0.000 1.159 295 L HN 0.359 nan 8.230 nan 0.000 0.442 296 R N 5.969 126.461 120.500 -0.014 0.000 2.445 296 R HA 0.715 5.058 4.340 0.006 0.000 0.308 296 R C -1.263 175.037 176.300 -0.000 0.000 0.961 296 R CA -0.769 55.313 56.100 -0.028 0.000 0.862 296 R CB 1.505 31.772 30.300 -0.055 0.000 1.144 296 R HN 0.632 nan 8.270 nan 0.000 0.447 297 L N 3.409 124.657 121.223 0.041 0.000 2.354 297 L HA 0.518 4.862 4.340 0.006 0.000 0.269 297 L C -2.352 174.571 176.870 0.088 0.000 1.005 297 L CA -2.755 52.140 54.840 0.093 0.000 0.819 297 L CB 2.242 44.414 42.059 0.188 0.000 1.311 297 L HN 0.269 nan 8.230 nan 0.000 0.423 298 P HA -0.038 nan 4.420 nan 0.000 0.265 298 P C 0.316 177.700 177.300 0.140 0.000 1.187 298 P CA 0.021 63.170 63.100 0.081 0.000 0.766 298 P CB 0.664 32.440 31.700 0.126 0.000 0.820 299 K N 3.546 124.012 120.400 0.111 0.000 2.049 299 K HA -0.302 4.022 4.320 0.006 0.000 0.219 299 K C 1.430 178.143 176.600 0.188 0.000 1.056 299 K CA 2.230 58.603 56.287 0.142 0.000 0.946 299 K CB -0.192 32.368 32.500 0.101 0.000 0.723 299 K HN 0.281 nan 8.250 nan 0.000 0.453 300 K N -0.162 120.321 120.400 0.139 0.000 2.148 300 K HA -0.087 4.237 4.320 0.006 0.000 0.204 300 K C 1.990 178.658 176.600 0.114 0.000 1.050 300 K CA 1.363 57.712 56.287 0.102 0.000 0.942 300 K CB 0.075 32.603 32.500 0.048 0.000 0.724 300 K HN 0.039 nan 8.250 nan 0.000 0.446 301 V N 0.810 120.817 119.914 0.155 0.000 2.453 301 V HA -0.201 3.922 4.120 0.006 0.000 0.247 301 V C 1.878 178.065 176.094 0.154 0.000 1.048 301 V CA 1.392 63.797 62.300 0.175 0.000 1.049 301 V CB -0.486 31.479 31.823 0.236 0.000 0.672 301 V HN 0.214 nan 8.190 nan 0.000 0.457 302 F N 1.549 121.534 119.950 0.057 0.000 2.102 302 F HA -0.180 4.351 4.527 0.006 0.000 0.298 302 F C 2.362 178.192 175.800 0.051 0.000 1.105 302 F CA 2.120 60.153 58.000 0.055 0.000 1.239 302 F CB -0.252 38.782 39.000 0.056 0.000 0.991 302 F HN 0.196 nan 8.300 nan 0.000 0.474 303 E N 0.163 120.397 120.200 0.056 0.000 2.085 303 E HA -0.214 4.140 4.350 0.006 0.000 0.194 303 E C 2.349 178.870 176.600 -0.132 0.000 0.994 303 E CA 1.157 57.520 56.400 -0.062 0.000 0.801 303 E CB -0.445 29.288 29.700 0.054 0.000 0.743 303 E HN 0.513 nan 8.360 nan 0.000 0.453 304 A N 1.316 124.098 122.820 -0.063 0.000 1.898 304 A HA -0.036 4.288 4.320 0.006 0.000 0.216 304 A C 2.371 179.893 177.584 -0.105 0.000 1.181 304 A CA 1.482 53.482 52.037 -0.062 0.000 0.620 304 A CB -0.589 18.411 19.000 0.000 0.000 0.819 304 A HN 0.287 nan 8.150 nan 0.000 0.442 305 A N -0.472 122.279 122.820 -0.115 0.000 1.877 305 A HA -0.029 4.294 4.320 0.006 0.000 0.216 305 A C 2.224 179.685 177.584 -0.204 0.000 1.186 305 A CA 1.856 53.816 52.037 -0.128 0.000 0.620 305 A CB -1.007 17.933 19.000 -0.100 0.000 0.822 305 A HN 0.391 nan 8.150 nan 0.000 0.443 306 V N 0.285 119.980 119.914 -0.366 0.000 2.407 306 V HA -0.269 3.855 4.120 0.006 0.000 0.248 306 V C 2.547 178.359 176.094 -0.469 0.000 1.055 306 V CA 2.391 64.409 62.300 -0.470 0.000 1.049 306 V CB -0.649 30.775 31.823 -0.664 0.000 0.662 306 V HN 0.704 nan 8.190 nan 0.000 0.455 307 K N -0.161 120.038 120.400 -0.334 0.000 2.057 307 K HA -0.207 4.117 4.320 0.006 0.000 0.207 307 K C 2.472 178.944 176.600 -0.214 0.000 1.049 307 K CA 1.831 57.959 56.287 -0.266 0.000 0.931 307 K CB -0.288 32.110 32.500 -0.171 0.000 0.714 307 K HN 0.401 nan 8.250 nan 0.000 0.440 308 S N 0.363 115.967 115.700 -0.161 0.000 2.371 308 S HA -0.040 4.434 4.470 0.006 0.000 0.224 308 S C 1.881 176.431 174.600 -0.084 0.000 1.029 308 S CA 0.921 59.061 58.200 -0.100 0.000 0.978 308 S CB -0.200 62.962 63.200 -0.064 0.000 0.833 308 S HN 0.347 nan 8.310 nan 0.000 0.466 309 I N 1.004 121.514 120.570 -0.102 0.000 2.315 309 I HA -0.151 4.023 4.170 0.006 0.000 0.248 309 I C 2.537 178.626 176.117 -0.047 0.000 1.117 309 I CA 1.096 62.400 61.300 0.007 0.000 1.404 309 I CB -0.247 37.821 38.000 0.114 0.000 1.071 309 I HN 0.252 nan 8.210 nan 0.000 0.419 310 K N 0.975 121.176 120.400 -0.330 0.000 2.026 310 K HA -0.146 4.177 4.320 0.006 0.000 0.208 310 K C 2.317 178.861 176.600 -0.092 0.000 1.048 310 K CA 1.543 57.642 56.287 -0.312 0.000 0.929 310 K CB -0.277 31.901 32.500 -0.536 0.000 0.713 310 K HN 0.295 nan 8.250 nan 0.000 0.439 311 A N 1.472 124.229 122.820 -0.105 0.000 1.883 311 A HA -0.172 4.152 4.320 0.006 0.000 0.217 311 A C 2.363 179.935 177.584 -0.020 0.000 1.186 311 A CA 2.030 54.034 52.037 -0.056 0.000 0.624 311 A CB -0.788 18.177 19.000 -0.059 0.000 0.822 311 A HN 0.361 nan 8.150 nan 0.000 0.444 312 A N 0.012 122.830 122.820 -0.002 0.000 1.933 312 A HA -0.034 4.289 4.320 0.006 0.000 0.218 312 A C 2.201 179.791 177.584 0.010 0.000 1.175 312 A CA 2.071 54.122 52.037 0.022 0.000 0.628 312 A CB -0.706 18.332 19.000 0.064 0.000 0.814 312 A HN 1.082 nan 8.150 nan 0.000 0.444 313 S N -0.093 115.611 115.700 0.006 0.000 2.614 313 S HA 0.093 4.567 4.470 0.006 0.000 0.230 313 S C 1.350 175.962 174.600 0.020 0.000 0.952 313 S CA 0.624 58.786 58.200 -0.064 0.000 0.949 313 S CB -0.451 62.614 63.200 -0.227 0.000 0.786 313 S HN 0.792 nan 8.310 nan 0.000 0.478 314 S N 1.871 117.581 115.700 0.017 0.000 2.493 314 S HA -0.169 4.305 4.470 0.006 0.000 0.243 314 S C 1.811 176.401 174.600 -0.016 0.000 0.991 314 S CA 1.345 59.552 58.200 0.012 0.000 0.957 314 S CB -1.505 61.691 63.200 -0.007 0.000 0.756 314 S HN 0.782 nan 8.310 nan 0.000 0.521 315 T N -1.461 113.076 114.554 -0.027 0.000 3.113 315 T HA 0.168 4.521 4.350 0.006 0.000 0.263 315 T C 0.366 175.024 174.700 -0.070 0.000 1.143 315 T CA 0.337 62.413 62.100 -0.041 0.000 1.090 315 T CB -0.303 68.545 68.868 -0.033 0.000 0.922 315 T HN 0.576 nan 8.240 nan 0.000 0.521 316 E N 0.446 120.583 120.200 -0.105 0.000 2.292 316 E HA 0.514 4.868 4.350 0.006 0.000 0.272 316 E C -1.322 175.015 176.600 -0.438 0.000 0.881 316 E CA -1.003 55.227 56.400 -0.283 0.000 0.754 316 E CB 2.024 31.540 29.700 -0.307 0.000 1.201 316 E HN 0.032 nan 8.360 nan 0.000 0.425 317 K N 2.716 122.827 120.400 -0.483 0.000 2.185 317 K HA 0.419 4.743 4.320 0.006 0.000 0.269 317 K C -1.709 174.553 176.600 -0.563 0.000 0.987 317 K CA -0.144 55.954 56.287 -0.316 0.000 0.865 317 K CB 0.397 32.814 32.500 -0.138 0.000 1.090 317 K HN 0.247 nan 8.250 nan 0.000 0.450 318 F N 5.197 125.225 119.950 0.130 0.000 2.508 318 F HA 0.463 4.993 4.527 0.006 0.000 0.325 318 F C -1.711 174.170 175.800 0.135 0.000 1.090 318 F CA -2.201 55.778 58.000 -0.036 0.000 0.945 318 F CB 1.507 40.268 39.000 -0.397 0.000 1.156 318 F HN 0.513 nan 8.300 nan 0.000 0.463 319 P HA 0.016 nan 4.420 nan 0.000 0.269 319 P C -0.102 177.392 177.300 0.323 0.000 1.215 319 P CA -0.046 63.181 63.100 0.212 0.000 0.780 319 P CB 1.094 32.868 31.700 0.123 0.000 0.898 320 D N 2.245 122.825 120.400 0.300 0.000 2.158 320 D HA -0.133 4.510 4.640 0.006 0.000 0.197 320 D C 2.199 178.672 176.300 0.288 0.000 0.995 320 D CA 1.940 56.142 54.000 0.337 0.000 0.846 320 D CB -0.876 40.059 40.800 0.224 0.000 0.941 320 D HN 0.634 nan 8.370 nan 0.000 0.456 321 G N -0.034 108.892 108.800 0.210 0.000 2.462 321 G HA2 -0.275 3.688 3.960 0.006 0.000 0.220 321 G HA3 -0.275 3.688 3.960 0.006 0.000 0.220 321 G C 1.432 176.434 174.900 0.170 0.000 1.121 321 G CA 0.368 45.570 45.100 0.169 0.000 0.758 321 G HN 0.277 nan 8.290 nan 0.000 0.559 322 F N 0.257 120.206 119.950 -0.000 0.000 2.128 322 F HA 0.054 4.585 4.527 0.006 0.000 0.295 322 F C 2.226 177.945 175.800 -0.135 0.000 1.100 322 F CA 0.990 58.902 58.000 -0.147 0.000 1.260 322 F CB -0.341 38.433 39.000 -0.377 0.000 1.009 322 F HN 0.210 nan 8.300 nan 0.000 0.476 323 W N 0.487 121.759 121.300 -0.047 0.000 2.525 323 W HA -0.008 4.656 4.660 0.006 0.000 0.259 323 W C 1.774 178.392 176.519 0.165 0.000 1.253 323 W CA 0.335 57.564 57.345 -0.192 0.000 1.262 323 W CB -0.406 29.011 29.460 -0.071 0.000 1.122 323 W HN -0.005 nan 8.180 nan 0.000 0.607 324 L N 0.433 121.853 121.223 0.328 0.000 2.591 324 L HA 0.223 4.566 4.340 0.006 0.000 0.228 324 L C 1.870 178.861 176.870 0.200 0.000 1.133 324 L CA 0.636 55.650 54.840 0.290 0.000 0.880 324 L CB -0.852 41.329 42.059 0.203 0.000 1.033 324 L HN 0.249 nan 8.230 nan 0.000 0.450 325 G N 0.371 109.273 108.800 0.170 0.000 2.168 325 G HA2 -0.312 3.651 3.960 0.006 0.000 0.257 325 G HA3 -0.312 3.651 3.960 0.006 0.000 0.257 325 G C 0.699 175.637 174.900 0.064 0.000 0.997 325 G CA 0.786 45.944 45.100 0.097 0.000 0.708 325 G HN 0.516 nan 8.290 nan 0.000 0.520 326 E N -0.632 119.612 120.200 0.074 0.000 2.244 326 E HA 0.104 4.458 4.350 0.006 0.000 0.196 326 E C 1.359 178.005 176.600 0.077 0.000 0.939 326 E CA 0.781 57.223 56.400 0.071 0.000 0.884 326 E CB 0.135 29.880 29.700 0.075 0.000 0.850 326 E HN 0.824 nan 8.360 nan 0.000 0.481 327 Q N 1.369 121.230 119.800 0.101 0.000 2.306 327 Q HA 0.447 4.791 4.340 0.006 0.000 0.265 327 Q C -0.556 175.544 176.000 0.166 0.000 1.022 327 Q CA -1.143 54.727 55.803 0.111 0.000 0.853 327 Q CB 1.486 30.286 28.738 0.103 0.000 1.327 327 Q HN -0.018 nan 8.270 nan 0.000 0.449 328 L N 0.410 121.705 121.223 0.120 0.000 2.439 328 L HA 0.758 5.102 4.340 0.006 0.000 0.259 328 L C -0.234 176.676 176.870 0.066 0.000 1.129 328 L CA -0.742 54.180 54.840 0.137 0.000 0.803 328 L CB 0.842 42.941 42.059 0.067 0.000 1.161 328 L HN 0.549 nan 8.230 nan 0.000 0.462 329 V N -2.376 117.536 119.914 -0.003 0.000 2.823 329 V HA 0.846 4.969 4.120 0.006 0.000 0.312 329 V C -0.433 175.455 176.094 -0.343 0.000 1.072 329 V CA -0.594 61.526 62.300 -0.300 0.000 0.937 329 V CB 1.098 32.539 31.823 -0.635 0.000 1.013 329 V HN 1.064 nan 8.190 nan 0.000 0.430 330 c N 3.170 121.477 118.600 -0.489 0.000 2.802 330 c HA 0.803 5.376 4.570 0.006 0.000 0.307 330 c C -0.843 172.981 174.090 -0.443 0.000 1.222 330 c CA -0.434 55.714 56.329 -0.302 0.000 1.580 330 c CB 1.709 44.133 42.510 -0.144 0.000 2.119 330 c HN 0.987 nan 8.230 nan 0.000 0.479 331 W N 0.938 122.261 121.300 0.038 0.000 2.950 331 W HA 0.426 5.089 4.660 0.006 0.000 0.340 331 W C -0.150 176.377 176.519 0.013 0.000 1.139 331 W CA -0.442 56.915 57.345 0.020 0.000 1.188 331 W CB 1.229 30.697 29.460 0.013 0.000 1.426 331 W HN 0.717 nan 8.180 nan 0.000 0.531 332 Q N 1.509 121.451 119.800 0.238 0.000 2.333 332 Q HA 0.261 4.604 4.340 0.006 0.000 0.299 332 Q C 0.428 176.510 176.000 0.138 0.000 1.067 332 Q CA 0.155 56.040 55.803 0.136 0.000 0.943 332 Q CB 0.850 29.649 28.738 0.102 0.000 1.233 332 Q HN 0.469 nan 8.270 nan 0.000 0.401 333 A N 3.086 125.961 122.820 0.093 0.000 2.592 333 A HA 0.231 4.555 4.320 0.006 0.000 0.250 333 A C 1.249 178.881 177.584 0.079 0.000 1.017 333 A CA 0.922 53.007 52.037 0.080 0.000 0.794 333 A CB -1.049 17.977 19.000 0.044 0.000 0.917 333 A HN 1.377 nan 8.150 nan 0.000 0.515 334 G N 1.799 110.657 108.800 0.097 0.000 2.179 334 G HA2 -0.280 3.683 3.960 0.006 0.000 0.260 334 G HA3 -0.280 3.683 3.960 0.006 0.000 0.260 334 G C 0.927 175.865 174.900 0.063 0.000 0.977 334 G CA 1.304 46.458 45.100 0.089 0.000 0.641 334 G HN 2.206 nan 8.290 nan 0.000 0.533 335 T N -1.244 113.337 114.554 0.044 0.000 3.163 335 T HA 0.399 4.753 4.350 0.006 0.000 0.252 335 T C 0.928 175.471 174.700 -0.261 0.000 1.056 335 T CA 0.931 63.012 62.100 -0.031 0.000 0.947 335 T CB 0.142 69.031 68.868 0.036 0.000 1.016 335 T HN 0.396 nan 8.240 nan 0.000 0.554 336 T N 5.937 120.263 114.554 -0.379 0.000 2.866 336 T HA 0.133 4.487 4.350 0.006 0.000 0.293 336 T C -2.078 171.945 174.700 -1.127 0.000 1.005 336 T CA -0.497 60.952 62.100 -1.085 0.000 1.162 336 T CB 0.624 68.753 68.868 -1.232 0.000 0.968 336 T HN 0.273 nan 8.240 nan 0.000 0.530 337 P HA 0.118 nan 4.420 nan 0.000 0.220 337 P C 0.295 177.412 177.300 -0.304 0.000 1.806 337 P CA -0.387 62.383 63.100 -0.550 0.000 0.976 337 P CB -0.303 31.164 31.700 -0.388 0.000 1.952 338 W N 2.288 123.505 121.300 -0.139 0.000 2.305 338 W HA -0.301 4.362 4.660 0.006 0.000 0.308 338 W C 2.157 178.732 176.519 0.093 0.000 1.226 338 W CA 1.670 58.991 57.345 -0.041 0.000 1.253 338 W CB -1.549 27.874 29.460 -0.062 0.000 1.146 338 W HN 0.298 nan 8.180 nan 0.000 0.507 339 N N 1.582 120.449 118.700 0.278 0.000 2.430 339 N HA -0.204 4.540 4.740 0.006 0.000 0.186 339 N C 1.410 176.998 175.510 0.131 0.000 1.032 339 N CA 1.994 55.154 53.050 0.184 0.000 0.893 339 N CB -0.997 37.546 38.487 0.093 0.000 0.957 339 N HN 0.454 nan 8.380 nan 0.000 0.442 340 I N -4.195 116.435 120.570 0.099 0.000 3.059 340 I HA 0.237 4.411 4.170 0.006 0.000 0.270 340 I C -0.393 175.706 176.117 -0.030 0.000 1.238 340 I CA -0.164 61.134 61.300 -0.004 0.000 1.478 340 I CB -0.208 37.736 38.000 -0.095 0.000 1.097 340 I HN -0.160 nan 8.210 nan 0.000 0.455 341 F N 4.040 124.085 119.950 0.159 0.000 2.396 341 F HA 0.503 5.034 4.527 0.006 0.000 0.343 341 F C -1.928 174.028 175.800 0.260 0.000 1.104 341 F CA -2.513 55.638 58.000 0.251 0.000 1.161 341 F CB 0.512 39.663 39.000 0.252 0.000 1.146 341 F HN -0.102 nan 8.300 nan 0.000 0.522 342 P HA 0.208 nan 4.420 nan 0.000 0.276 342 P C -0.824 176.720 177.300 0.406 0.000 1.244 342 P CA -0.284 63.019 63.100 0.338 0.000 0.801 342 P CB 1.618 33.464 31.700 0.244 0.000 1.006 343 V N -0.342 119.735 119.914 0.272 0.000 2.904 343 V HA 0.513 4.636 4.120 0.006 0.000 0.305 343 V C 0.133 176.352 176.094 0.207 0.000 1.067 343 V CA -0.630 61.825 62.300 0.258 0.000 1.044 343 V CB 0.470 32.389 31.823 0.160 0.000 1.050 343 V HN 0.313 nan 8.190 nan 0.000 0.475 344 I N 2.336 123.019 120.570 0.188 0.000 2.436 344 I HA 0.462 4.635 4.170 0.006 0.000 0.289 344 I C -0.144 175.989 176.117 0.027 0.000 1.010 344 I CA -0.131 61.216 61.300 0.078 0.000 1.098 344 I CB 2.034 40.055 38.000 0.034 0.000 1.266 344 I HN 0.703 nan 8.210 nan 0.000 0.434 345 S N 7.063 122.747 115.700 -0.026 0.000 2.454 345 S HA 0.639 5.112 4.470 0.006 0.000 0.306 345 S C -0.463 174.054 174.600 -0.138 0.000 1.100 345 S CA -0.617 57.519 58.200 -0.107 0.000 1.087 345 S CB 1.339 64.466 63.200 -0.123 0.000 1.019 345 S HN 0.354 nan 8.310 nan 0.000 0.480 346 L N 3.728 124.801 121.223 -0.251 0.000 2.298 346 L HA 0.483 4.827 4.340 0.006 0.000 0.284 346 L C -1.314 175.326 176.870 -0.383 0.000 1.013 346 L CA -0.770 53.906 54.840 -0.273 0.000 0.824 346 L CB 0.706 42.577 42.059 -0.314 0.000 1.221 346 L HN 0.608 nan 8.230 nan 0.000 0.418 347 Y N 3.894 123.944 120.300 -0.416 0.000 2.313 347 Y HA 0.511 5.065 4.550 0.006 0.000 0.332 347 Y C 0.121 175.736 175.900 -0.475 0.000 1.071 347 Y CA -0.284 57.541 58.100 -0.459 0.000 1.169 347 Y CB 1.181 39.422 38.460 -0.364 0.000 1.192 347 Y HN 0.370 nan 8.280 nan 0.000 0.487 348 L N 3.974 124.838 121.223 -0.598 0.000 2.342 348 L HA 0.485 4.829 4.340 0.006 0.000 0.271 348 L C -0.018 176.646 176.870 -0.344 0.000 1.008 348 L CA -1.119 53.399 54.840 -0.537 0.000 0.818 348 L CB 1.833 43.400 42.059 -0.821 0.000 1.296 348 L HN 0.604 nan 8.230 nan 0.000 0.427 349 M N 1.461 121.009 119.600 -0.087 0.000 2.251 349 M HA 0.176 4.659 4.480 0.006 0.000 0.343 349 M C 0.477 176.894 176.300 0.195 0.000 1.245 349 M CA 0.385 55.721 55.300 0.060 0.000 1.061 349 M CB 0.600 33.252 32.600 0.088 0.000 1.723 349 M HN 0.727 nan 8.290 nan 0.000 0.449 350 G N 3.273 112.237 108.800 0.273 0.000 2.543 350 G HA2 0.217 4.181 3.960 0.006 0.000 0.290 350 G HA3 0.217 4.181 3.960 0.006 0.000 0.290 350 G C 0.071 175.146 174.900 0.291 0.000 1.310 350 G CA -0.427 44.927 45.100 0.425 0.000 1.025 350 G HN 0.891 nan 8.290 nan 0.000 0.502 351 E N -1.527 118.833 120.200 0.267 0.000 2.299 351 E HA 0.037 4.391 4.350 0.006 0.000 0.193 351 E C 0.390 177.064 176.600 0.123 0.000 0.998 351 E CA 0.164 56.663 56.400 0.165 0.000 0.851 351 E CB 0.450 30.219 29.700 0.116 0.000 0.795 351 E HN 0.077 nan 8.360 nan 0.000 0.492 352 V N 1.971 121.971 119.914 0.143 0.000 2.539 352 V HA 0.080 4.204 4.120 0.006 0.000 0.292 352 V C 0.402 176.562 176.094 0.110 0.000 1.045 352 V CA -0.537 61.828 62.300 0.109 0.000 0.945 352 V CB 1.696 33.585 31.823 0.109 0.000 0.993 352 V HN 0.061 nan 8.190 nan 0.000 0.464 353 T N 4.870 119.473 114.554 0.082 0.000 2.946 353 T HA -0.008 4.346 4.350 0.006 0.000 0.312 353 T C 0.917 175.666 174.700 0.082 0.000 1.066 353 T CA 0.351 62.495 62.100 0.074 0.000 1.138 353 T CB -0.250 68.650 68.868 0.054 0.000 1.014 353 T HN 0.842 nan 8.240 nan 0.000 0.544 354 N N 0.958 119.706 118.700 0.080 0.000 2.693 354 N HA -0.180 4.563 4.740 0.006 0.000 0.249 354 N C -0.159 175.415 175.510 0.107 0.000 1.119 354 N CA 0.999 54.098 53.050 0.081 0.000 0.717 354 N CB -0.769 37.757 38.487 0.064 0.000 1.071 354 N HN 0.868 nan 8.380 nan 0.000 0.555 355 Q N 0.247 120.129 119.800 0.137 0.000 2.347 355 Q HA 0.580 4.924 4.340 0.006 0.000 0.271 355 Q C -0.714 175.421 176.000 0.226 0.000 1.064 355 Q CA -0.568 55.344 55.803 0.182 0.000 0.800 355 Q CB 1.672 30.528 28.738 0.196 0.000 1.304 355 Q HN 0.265 nan 8.270 nan 0.000 0.438 356 S N 2.421 118.276 115.700 0.259 0.000 2.704 356 S HA 0.898 5.372 4.470 0.006 0.000 0.296 356 S C -0.831 173.968 174.600 0.331 0.000 1.138 356 S CA -0.684 57.669 58.200 0.255 0.000 0.875 356 S CB 1.194 64.507 63.200 0.189 0.000 1.151 356 S HN 0.650 nan 8.310 nan 0.000 0.500 357 F N -1.387 118.598 119.950 0.059 0.000 2.664 357 F HA 0.873 5.403 4.527 0.006 0.000 0.317 357 F C -0.752 174.863 175.800 -0.308 0.000 1.108 357 F CA -1.282 56.600 58.000 -0.197 0.000 0.957 357 F CB 1.367 40.016 39.000 -0.585 0.000 1.365 357 F HN 0.961 nan 8.300 nan 0.000 0.475 358 R N 2.030 122.291 120.500 -0.398 0.000 2.807 358 R HA 0.851 5.194 4.340 0.006 0.000 0.276 358 R C -1.530 174.497 176.300 -0.456 0.000 0.979 358 R CA -0.959 54.670 56.100 -0.786 0.000 0.928 358 R CB 2.565 32.017 30.300 -1.414 0.000 1.191 358 R HN 1.007 nan 8.270 nan 0.000 0.471 359 I N -0.867 119.386 120.570 -0.529 0.000 2.474 359 I HA 0.532 4.706 4.170 0.006 0.000 0.294 359 I C -1.093 174.896 176.117 -0.213 0.000 1.005 359 I CA -0.725 60.320 61.300 -0.424 0.000 1.113 359 I CB 2.569 40.006 38.000 -0.938 0.000 1.289 359 I HN 0.510 nan 8.210 nan 0.000 0.436 360 T N 7.488 122.068 114.554 0.043 0.000 2.812 360 T HA 0.600 4.954 4.350 0.006 0.000 0.282 360 T C -0.194 174.636 174.700 0.216 0.000 0.990 360 T CA -0.433 61.712 62.100 0.076 0.000 0.960 360 T CB 1.438 70.320 68.868 0.023 0.000 0.948 360 T HN 0.667 nan 8.240 nan 0.000 0.438 361 I N 1.451 122.140 120.570 0.199 0.000 2.648 361 I HA 0.719 4.893 4.170 0.006 0.000 0.304 361 I C -1.017 175.210 176.117 0.182 0.000 1.009 361 I CA -1.222 60.193 61.300 0.191 0.000 1.114 361 I CB 1.252 39.407 38.000 0.258 0.000 1.293 361 I HN 0.448 nan 8.210 nan 0.000 0.449 362 L N 4.364 125.641 121.223 0.091 0.000 2.365 362 L HA 0.541 4.884 4.340 0.006 0.000 0.267 362 L C -1.519 175.241 176.870 -0.184 0.000 1.033 362 L CA -1.787 53.071 54.840 0.030 0.000 0.802 362 L CB 1.214 43.245 42.059 -0.046 0.000 1.267 362 L HN 0.459 nan 8.230 nan 0.000 0.457 363 P HA -0.126 nan 4.420 nan 0.000 0.226 363 P C 0.838 177.834 177.300 -0.506 0.000 1.153 363 P CA 0.989 63.505 63.100 -0.974 0.000 0.777 363 P CB 0.307 31.769 31.700 -0.396 0.000 0.794 364 Q N -0.553 118.961 119.800 -0.476 0.000 2.364 364 Q HA -0.137 4.206 4.340 0.006 0.000 0.207 364 Q C 2.095 177.954 176.000 -0.236 0.000 0.970 364 Q CA 1.342 56.798 55.803 -0.578 0.000 0.888 364 Q CB -0.346 27.932 28.738 -0.766 0.000 0.951 364 Q HN 0.296 nan 8.270 nan 0.000 0.469 365 Q N -1.762 117.931 119.800 -0.177 0.000 2.287 365 Q HA -0.013 4.331 4.340 0.006 0.000 0.201 365 Q C 1.183 177.206 176.000 0.039 0.000 0.946 365 Q CA 0.853 56.636 55.803 -0.034 0.000 0.868 365 Q CB 0.026 28.779 28.738 0.025 0.000 0.967 365 Q HN 0.655 nan 8.270 nan 0.000 0.516 366 Y N -1.116 119.209 120.300 0.042 0.000 2.529 366 Y HA 0.375 4.929 4.550 0.006 0.000 0.290 366 Y C -0.225 175.689 175.900 0.022 0.000 1.177 366 Y CA -0.203 57.904 58.100 0.011 0.000 1.305 366 Y CB -0.116 38.343 38.460 -0.001 0.000 1.047 366 Y HN -0.162 nan 8.280 nan 0.000 0.522 367 L N 2.982 124.202 121.223 -0.005 0.000 2.276 367 L HA 0.446 4.790 4.340 0.006 0.000 0.286 367 L C -0.049 176.968 176.870 0.245 0.000 1.024 367 L CA -0.719 54.186 54.840 0.109 0.000 0.826 367 L CB 1.502 43.480 42.059 -0.134 0.000 1.211 367 L HN 0.093 nan 8.230 nan 0.000 0.422 368 R N 5.158 125.819 120.500 0.269 0.000 2.234 368 R HA 0.354 4.697 4.340 0.006 0.000 0.324 368 R C -2.440 174.037 176.300 0.295 0.000 1.054 368 R CA -1.493 54.752 56.100 0.241 0.000 0.912 368 R CB 1.067 31.451 30.300 0.139 0.000 1.030 368 R HN 0.230 nan 8.270 nan 0.000 0.455 369 P HA -0.037 nan 4.420 nan 0.000 0.267 369 P C -1.172 176.122 177.300 -0.010 0.000 1.205 369 P CA -0.112 63.017 63.100 0.049 0.000 0.765 369 P CB 0.944 32.692 31.700 0.079 0.000 0.828 370 V N -0.125 119.737 119.914 -0.087 0.000 3.049 370 V HA 0.622 4.746 4.120 0.006 0.000 0.309 370 V C -0.423 175.632 176.094 -0.064 0.000 1.148 370 V CA -1.394 60.882 62.300 -0.040 0.000 0.990 370 V CB 2.090 33.911 31.823 -0.003 0.000 1.039 370 V HN 0.248 nan 8.190 nan 0.000 0.430 371 E N 1.847 122.027 120.200 -0.033 0.000 2.354 371 E HA 0.284 4.638 4.350 0.006 0.000 0.269 371 E C -0.391 176.190 176.600 -0.031 0.000 1.036 371 E CA 0.107 56.489 56.400 -0.029 0.000 0.876 371 E CB 1.102 30.794 29.700 -0.014 0.000 1.009 371 E HN 0.933 nan 8.360 nan 0.000 0.416 372 D N 2.309 122.689 120.400 -0.033 0.000 2.399 372 D HA -0.029 4.615 4.640 0.006 0.000 0.241 372 D C 0.808 177.096 176.300 -0.020 0.000 1.133 372 D CA -0.107 53.875 54.000 -0.030 0.000 0.890 372 D CB 1.092 41.874 40.800 -0.030 0.000 1.201 372 D HN 0.262 nan 8.370 nan 0.000 0.432 373 V N 2.811 122.715 119.914 -0.017 0.000 2.568 373 V HA -0.179 3.945 4.120 0.006 0.000 0.253 373 V C 1.821 177.908 176.094 -0.012 0.000 1.072 373 V CA 2.173 64.466 62.300 -0.012 0.000 1.084 373 V CB -0.849 30.968 31.823 -0.009 0.000 0.676 373 V HN 0.689 nan 8.190 nan 0.000 0.469 374 A N -0.462 122.350 122.820 -0.014 0.000 2.460 374 A HA 0.278 4.601 4.320 0.006 0.000 0.258 374 A C 1.449 179.025 177.584 -0.012 0.000 1.300 374 A CA 0.746 52.776 52.037 -0.012 0.000 0.913 374 A CB -0.664 18.328 19.000 -0.013 0.000 1.031 374 A HN 0.855 nan 8.150 nan 0.000 0.512 375 T N -1.448 113.099 114.554 -0.013 0.000 3.866 375 T HA -0.293 4.061 4.350 0.006 0.000 0.344 375 T C 0.774 175.468 174.700 -0.010 0.000 0.760 375 T CA 0.936 63.029 62.100 -0.011 0.000 1.852 375 T CB -2.966 65.896 68.868 -0.010 0.000 1.891 375 T HN 1.683 nan 8.240 nan 0.000 0.783 376 S N 0.512 116.205 115.700 -0.011 0.000 2.695 376 S HA 0.125 4.598 4.470 0.006 0.000 0.250 376 S C 1.071 175.667 174.600 -0.006 0.000 1.355 376 S CA 0.035 58.229 58.200 -0.009 0.000 0.965 376 S CB 0.323 63.517 63.200 -0.010 0.000 0.987 376 S HN 0.655 nan 8.310 nan 0.000 0.576 377 Q N 0.042 119.841 119.800 -0.001 0.000 2.220 377 Q HA 0.229 4.572 4.340 0.006 0.000 0.205 377 Q C -0.777 175.232 176.000 0.015 0.000 0.865 377 Q CA -0.247 55.558 55.803 0.003 0.000 0.960 377 Q CB 0.046 28.786 28.738 0.003 0.000 1.097 377 Q HN 0.562 nan 8.270 nan 0.000 0.493 378 D N 1.441 121.849 120.400 0.014 0.000 2.357 378 D HA 0.081 4.725 4.640 0.006 0.000 0.242 378 D C -0.500 175.817 176.300 0.029 0.000 1.153 378 D CA 0.239 54.260 54.000 0.034 0.000 0.918 378 D CB 0.775 41.584 40.800 0.015 0.000 1.181 378 D HN -0.089 nan 8.370 nan 0.000 0.435 379 D N 0.595 121.044 120.400 0.082 0.000 2.329 379 D HA 0.273 4.917 4.640 0.006 0.000 0.232 379 D C -0.467 175.816 176.300 -0.029 0.000 1.088 379 D CA -0.181 53.840 54.000 0.035 0.000 0.835 379 D CB 0.602 41.520 40.800 0.196 0.000 1.078 379 D HN 0.172 nan 8.370 nan 0.000 0.495 380 c N 2.610 121.015 118.600 -0.325 0.000 2.667 380 c HA 0.729 5.303 4.570 0.006 0.000 0.323 380 c C -0.731 172.977 174.090 -0.637 0.000 1.214 380 c CA -0.770 55.390 56.329 -0.282 0.000 1.721 380 c CB 0.417 42.850 42.510 -0.127 0.000 2.275 380 c HN 0.560 nan 8.230 nan 0.000 0.491 381 Y N -0.538 119.840 120.300 0.130 0.000 2.638 381 Y HA 0.560 5.114 4.550 0.006 0.000 0.335 381 Y C -0.187 175.831 175.900 0.197 0.000 1.155 381 Y CA -1.020 57.180 58.100 0.167 0.000 1.046 381 Y CB 1.194 39.778 38.460 0.207 0.000 1.303 381 Y HN 0.443 nan 8.280 nan 0.000 0.460 382 K N 0.869 121.475 120.400 0.343 0.000 2.259 382 K HA 0.426 4.750 4.320 0.006 0.000 0.249 382 K C -1.566 175.159 176.600 0.208 0.000 0.942 382 K CA -0.985 55.450 56.287 0.247 0.000 0.816 382 K CB 2.038 34.618 32.500 0.134 0.000 1.155 382 K HN 0.537 nan 8.250 nan 0.000 0.428 383 F N 2.050 121.837 119.950 -0.273 0.000 2.494 383 F HA 0.163 4.693 4.527 0.006 0.000 0.369 383 F C 0.402 176.156 175.800 -0.076 0.000 1.098 383 F CA -0.612 57.173 58.000 -0.360 0.000 1.154 383 F CB 0.395 38.797 39.000 -0.997 0.000 1.103 383 F HN 0.599 nan 8.300 nan 0.000 0.549 384 A N 8.147 130.838 122.820 -0.215 0.000 2.734 384 A HA 0.415 4.739 4.320 0.006 0.000 0.279 384 A C 0.007 177.409 177.584 -0.304 0.000 1.386 384 A CA -0.197 51.736 52.037 -0.173 0.000 0.987 384 A CB -1.204 17.788 19.000 -0.012 0.000 1.041 384 A HN 0.632 nan 8.150 nan 0.000 0.569 385 I N 0.129 120.321 120.570 -0.630 0.000 2.466 385 I HA 0.351 4.524 4.170 0.006 0.000 0.289 385 I C -0.442 175.628 176.117 -0.078 0.000 1.026 385 I CA -0.182 60.870 61.300 -0.413 0.000 1.078 385 I CB 2.320 39.931 38.000 -0.647 0.000 1.249 385 I HN 0.108 nan 8.210 nan 0.000 0.429 386 S N 4.195 119.874 115.700 -0.035 0.000 2.634 386 S HA 0.405 4.879 4.470 0.006 0.000 0.296 386 S C -0.810 173.487 174.600 -0.505 0.000 1.104 386 S CA -0.667 57.397 58.200 -0.228 0.000 0.920 386 S CB 2.268 65.369 63.200 -0.165 0.000 1.111 386 S HN 0.627 nan 8.310 nan 0.000 0.493 387 Q N 0.979 120.193 119.800 -0.976 0.000 2.293 387 Q HA 0.534 4.878 4.340 0.006 0.000 0.251 387 Q C -0.678 175.138 176.000 -0.306 0.000 0.930 387 Q CA -0.104 55.239 55.803 -0.766 0.000 0.893 387 Q CB 0.936 29.174 28.738 -0.834 0.000 1.215 387 Q HN 0.602 nan 8.270 nan 0.000 0.425 388 S N 0.865 116.465 115.700 -0.166 0.000 2.568 388 S HA 0.455 4.929 4.470 0.006 0.000 0.293 388 S C -0.196 174.348 174.600 -0.094 0.000 1.089 388 S CA -0.164 57.967 58.200 -0.115 0.000 0.945 388 S CB 1.608 64.751 63.200 -0.096 0.000 1.077 388 S HN 0.721 nan 8.310 nan 0.000 0.485 389 S N 0.491 116.131 115.700 -0.099 0.000 2.701 389 S HA 0.155 4.629 4.470 0.006 0.000 0.242 389 S C 0.570 175.074 174.600 -0.160 0.000 1.025 389 S CA 0.347 58.486 58.200 -0.102 0.000 1.016 389 S CB -0.070 63.092 63.200 -0.063 0.000 0.977 389 S HN 0.876 nan 8.310 nan 0.000 0.546 390 T N -1.524 112.930 114.554 -0.166 0.000 3.380 390 T HA 0.633 4.987 4.350 0.006 0.000 0.289 390 T C 0.824 175.385 174.700 -0.232 0.000 1.012 390 T CA 0.045 62.027 62.100 -0.196 0.000 0.944 390 T CB 0.034 68.811 68.868 -0.151 0.000 1.172 390 T HN 1.317 nan 8.240 nan 0.000 0.502 391 G N 1.090 109.748 108.800 -0.237 0.000 2.710 391 G HA2 -0.040 3.924 3.960 0.006 0.000 0.668 391 G HA3 -0.040 3.924 3.960 0.006 0.000 0.668 391 G C -0.458 174.374 174.900 -0.114 0.000 1.320 391 G CA -0.668 44.319 45.100 -0.189 0.000 0.860 391 G HN 0.494 nan 8.290 nan 0.000 0.538 392 T N 0.064 114.579 114.554 -0.064 0.000 2.884 392 T HA 0.493 4.847 4.350 0.006 0.000 0.298 392 T C 0.346 175.013 174.700 -0.056 0.000 0.998 392 T CA 0.152 62.232 62.100 -0.033 0.000 1.124 392 T CB 1.328 70.198 68.868 0.003 0.000 0.931 392 T HN 1.140 nan 8.240 nan 0.000 0.531 393 V N 5.080 124.971 119.914 -0.039 0.000 2.409 393 V HA 0.310 4.434 4.120 0.006 0.000 0.290 393 V C -0.016 176.085 176.094 0.012 0.000 1.017 393 V CA -0.690 61.593 62.300 -0.028 0.000 0.841 393 V CB 1.401 33.200 31.823 -0.039 0.000 1.003 393 V HN 0.902 nan 8.190 nan 0.000 0.426 394 M N 4.596 124.221 119.600 0.042 0.000 2.497 394 M HA 0.354 4.838 4.480 0.006 0.000 0.336 394 M C 1.023 177.385 176.300 0.102 0.000 1.378 394 M CA 0.143 55.486 55.300 0.072 0.000 1.375 394 M CB 0.460 33.116 32.600 0.095 0.000 1.337 394 M HN 0.796 nan 8.290 nan 0.000 0.461 395 G N 1.047 109.897 108.800 0.084 0.000 2.553 395 G HA2 0.430 4.394 3.960 0.006 0.000 0.278 395 G HA3 0.430 4.394 3.960 0.006 0.000 0.278 395 G C 0.898 175.871 174.900 0.121 0.000 1.349 395 G CA -0.004 45.152 45.100 0.092 0.000 1.037 395 G HN 0.736 nan 8.290 nan 0.000 0.508 396 A N -1.082 121.814 122.820 0.126 0.000 1.940 396 A HA -0.069 4.255 4.320 0.006 0.000 0.219 396 A C 2.592 180.267 177.584 0.151 0.000 1.176 396 A CA 3.043 55.175 52.037 0.159 0.000 0.631 396 A CB -0.985 18.150 19.000 0.225 0.000 0.814 396 A HN 1.354 nan 8.150 nan 0.000 0.446 397 V N -2.235 117.758 119.914 0.132 0.000 2.594 397 V HA -0.170 3.953 4.120 0.006 0.000 0.253 397 V C 2.051 178.224 176.094 0.131 0.000 1.069 397 V CA 1.644 64.017 62.300 0.121 0.000 1.082 397 V CB -0.866 31.019 31.823 0.103 0.000 0.680 397 V HN 0.408 nan 8.190 nan 0.000 0.469 398 I N -0.053 120.612 120.570 0.158 0.000 2.277 398 I HA -0.045 4.128 4.170 0.006 0.000 0.243 398 I C 2.667 178.973 176.117 0.316 0.000 1.094 398 I CA 1.677 63.116 61.300 0.231 0.000 1.393 398 I CB -1.009 37.114 38.000 0.205 0.000 1.078 398 I HN 0.312 nan 8.210 nan 0.000 0.417 399 M N 0.174 119.925 119.600 0.253 0.000 2.267 399 M HA -0.197 4.286 4.480 0.006 0.000 0.263 399 M C 1.866 178.257 176.300 0.152 0.000 1.063 399 M CA 1.422 56.873 55.300 0.252 0.000 1.090 399 M CB -0.511 32.184 32.600 0.160 0.000 1.392 399 M HN 0.226 nan 8.290 nan 0.000 0.422 400 E N -0.008 120.238 120.200 0.077 0.000 2.333 400 E HA -0.116 4.237 4.350 0.006 0.000 0.198 400 E C 1.960 178.513 176.600 -0.077 0.000 1.007 400 E CA 0.836 57.234 56.400 -0.004 0.000 0.845 400 E CB -0.145 29.569 29.700 0.023 0.000 0.766 400 E HN 0.627 nan 8.360 nan 0.000 0.507 401 G N -0.253 108.416 108.800 -0.218 0.000 2.777 401 G HA2 0.068 4.032 3.960 0.006 0.000 0.211 401 G HA3 0.068 4.032 3.960 0.006 0.000 0.211 401 G C 0.144 174.396 174.900 -1.080 0.000 1.149 401 G CA -0.037 44.645 45.100 -0.697 0.000 0.785 401 G HN -0.009 nan 8.290 nan 0.000 0.536 402 F N -2.267 117.723 119.950 0.067 0.000 2.629 402 F HA 0.496 5.027 4.527 0.006 0.000 0.316 402 F C -0.944 174.920 175.800 0.106 0.000 1.081 402 F CA -1.853 56.202 58.000 0.091 0.000 0.954 402 F CB 1.361 40.462 39.000 0.169 0.000 1.337 402 F HN -0.110 nan 8.300 nan 0.000 0.474 403 Y N 2.098 122.471 120.300 0.123 0.000 2.350 403 Y HA 0.654 5.208 4.550 0.006 0.000 0.340 403 Y C -0.994 174.796 175.900 -0.184 0.000 1.006 403 Y CA -1.534 56.550 58.100 -0.026 0.000 1.166 403 Y CB 0.793 39.235 38.460 -0.030 0.000 1.168 403 Y HN 0.309 nan 8.280 nan 0.000 0.502 404 V N 7.383 127.018 119.914 -0.464 0.000 2.384 404 V HA 0.372 4.496 4.120 0.006 0.000 0.287 404 V C -0.647 174.874 176.094 -0.954 0.000 1.020 404 V CA -1.030 60.772 62.300 -0.830 0.000 0.850 404 V CB 1.370 32.764 31.823 -0.716 0.000 0.987 404 V HN 0.549 nan 8.190 nan 0.000 0.436 405 V N 5.572 124.849 119.914 -1.062 0.000 2.350 405 V HA 0.413 4.537 4.120 0.006 0.000 0.276 405 V C -0.427 175.153 176.094 -0.856 0.000 1.028 405 V CA -0.283 61.523 62.300 -0.823 0.000 0.860 405 V CB 0.982 32.439 31.823 -0.609 0.000 0.990 405 V HN 0.712 nan 8.190 nan 0.000 0.453 406 F N 2.928 122.355 119.950 -0.872 0.000 2.384 406 F HA 0.287 4.818 4.527 0.007 0.000 0.359 406 F C 0.799 176.222 175.800 -0.629 0.000 1.143 406 F CA -0.421 57.002 58.000 -0.962 0.000 1.216 406 F CB 0.512 38.392 39.000 -1.866 0.000 1.512 406 F HN 0.423 nan 8.300 nan 0.000 0.573 407 D N 3.154 123.426 120.400 -0.214 0.000 2.517 407 D HA 0.110 4.754 4.640 0.006 0.000 0.220 407 D C 1.386 177.703 176.300 0.028 0.000 1.158 407 D CA 0.072 54.023 54.000 -0.081 0.000 0.992 407 D CB 0.268 41.032 40.800 -0.060 0.000 1.058 407 D HN 0.448 nan 8.370 nan 0.000 0.516 408 R N 1.570 122.120 120.500 0.083 0.000 2.096 408 R HA -0.099 4.245 4.340 0.006 0.000 0.235 408 R C 2.127 178.537 176.300 0.182 0.000 1.127 408 R CA 1.398 57.641 56.100 0.238 0.000 0.968 408 R CB -0.052 30.425 30.300 0.295 0.000 0.861 408 R HN 0.352 nan 8.270 nan 0.000 0.440 409 A N 1.261 124.155 122.820 0.124 0.000 1.908 409 A HA -0.166 4.158 4.320 0.006 0.000 0.218 409 A C 1.743 179.356 177.584 0.049 0.000 1.181 409 A CA 1.373 53.463 52.037 0.088 0.000 0.627 409 A CB -0.222 18.818 19.000 0.067 0.000 0.818 409 A HN 0.231 nan 8.150 nan 0.000 0.445 410 R N -1.535 118.975 120.500 0.016 0.000 2.507 410 R HA 0.216 4.559 4.340 0.006 0.000 0.298 410 R C -0.031 176.272 176.300 0.005 0.000 0.999 410 R CA 0.130 56.217 56.100 -0.021 0.000 1.082 410 R CB 0.061 30.300 30.300 -0.101 0.000 1.246 410 R HN 0.479 nan 8.270 nan 0.000 0.553 411 K N 2.126 122.565 120.400 0.064 0.000 3.278 411 K HA -0.241 4.083 4.320 0.006 0.000 0.270 411 K C -1.048 175.613 176.600 0.103 0.000 0.955 411 K CA 0.842 57.191 56.287 0.103 0.000 0.723 411 K CB -0.629 31.910 32.500 0.065 0.000 1.382 411 K HN 0.454 nan 8.250 nan 0.000 0.461 412 R N -0.128 120.430 120.500 0.096 0.000 2.710 412 R HA 0.608 4.952 4.340 0.006 0.000 0.270 412 R C -0.927 175.434 176.300 0.101 0.000 1.021 412 R CA -1.155 55.016 56.100 0.119 0.000 0.889 412 R CB 1.123 31.465 30.300 0.070 0.000 1.243 412 R HN 0.073 nan 8.270 nan 0.000 0.464 413 I N 1.130 121.762 120.570 0.103 0.000 2.436 413 I HA 0.451 4.625 4.170 0.006 0.000 0.289 413 I C 0.092 176.097 176.117 -0.187 0.000 1.010 413 I CA -0.888 60.296 61.300 -0.194 0.000 1.098 413 I CB 2.285 40.098 38.000 -0.312 0.000 1.266 413 I HN 0.873 nan 8.210 nan 0.000 0.434 414 G N 5.219 113.672 108.800 -0.578 0.000 2.389 414 G HA2 0.723 4.687 3.960 0.006 0.000 0.328 414 G HA3 0.723 4.687 3.960 0.006 0.000 0.328 414 G C -1.320 173.035 174.900 -0.907 0.000 1.133 414 G CA -0.222 44.270 45.100 -1.013 0.000 0.891 414 G HN 0.334 nan 8.290 nan 0.000 0.485 415 F N 0.301 119.914 119.950 -0.561 0.000 2.556 415 F HA 0.732 5.263 4.527 0.006 0.000 0.314 415 F C 0.369 176.023 175.800 -0.243 0.000 1.106 415 F CA -0.538 57.255 58.000 -0.346 0.000 0.911 415 F CB 2.782 41.623 39.000 -0.264 0.000 1.190 415 F HN 0.726 nan 8.300 nan 0.000 0.448 416 A N 1.529 124.401 122.820 0.087 0.000 2.572 416 A HA 0.742 5.066 4.320 0.006 0.000 0.295 416 A C -1.427 176.376 177.584 0.365 0.000 1.072 416 A CA -0.841 51.290 52.037 0.156 0.000 0.691 416 A CB 1.139 20.067 19.000 -0.120 0.000 1.291 416 A HN 0.462 nan 8.150 nan 0.000 0.404 417 V N 1.677 121.783 119.914 0.319 0.000 2.599 417 V HA 0.213 4.336 4.120 0.006 0.000 0.300 417 V C 1.224 177.408 176.094 0.150 0.000 1.034 417 V CA 0.491 62.880 62.300 0.149 0.000 1.115 417 V CB 1.159 33.001 31.823 0.032 0.000 0.934 417 V HN 0.931 nan 8.190 nan 0.000 0.485 418 S N 4.037 119.752 115.700 0.026 0.000 2.548 418 S HA 0.375 4.848 4.470 0.006 0.000 0.277 418 S C 1.290 175.996 174.600 0.177 0.000 1.315 418 S CA -0.149 58.123 58.200 0.119 0.000 1.050 418 S CB 1.246 64.481 63.200 0.058 0.000 0.918 418 S HN 0.991 nan 8.310 nan 0.000 0.497 419 A N 3.271 126.153 122.820 0.102 0.000 2.121 419 A HA -0.036 4.287 4.320 0.006 0.000 0.218 419 A C 1.824 179.437 177.584 0.048 0.000 1.154 419 A CA 1.265 53.340 52.037 0.064 0.000 0.679 419 A CB -1.057 17.937 19.000 -0.009 0.000 0.795 419 A HN 1.242 nan 8.150 nan 0.000 0.458 420 c N -0.756 117.871 118.600 0.045 0.000 2.881 420 c HA 0.389 4.963 4.570 0.006 0.000 0.290 420 c C 0.787 174.879 174.090 0.004 0.000 1.362 420 c CA -0.422 55.907 56.329 0.000 0.000 1.757 420 c CB -1.981 40.514 42.510 -0.024 0.000 2.265 420 c HN 0.652 nan 8.230 nan 0.000 0.600 421 H N 0.364 119.405 119.070 -0.048 0.000 2.707 421 H HA 0.516 5.075 4.556 0.006 0.000 0.359 421 H C -0.749 174.563 175.328 -0.026 0.000 1.113 421 H CA -0.135 55.865 56.048 -0.080 0.000 1.422 421 H CB 0.892 30.555 29.762 -0.164 0.000 1.443 421 H HN 0.162 nan 8.280 nan 0.000 0.591 422 V N 5.912 125.736 119.914 -0.149 0.000 2.498 422 V HA 0.190 4.313 4.120 0.006 0.000 0.279 422 V C 0.640 176.562 176.094 -0.285 0.000 1.048 422 V CA -0.042 62.091 62.300 -0.278 0.000 0.967 422 V CB 0.462 32.150 31.823 -0.224 0.000 0.988 422 V HN 1.050 nan 8.190 nan 0.000 0.473 423 H N 2.529 121.351 119.070 -0.414 0.000 3.110 423 H HA 0.681 5.241 4.556 0.006 0.000 0.277 423 H C -1.509 173.610 175.328 -0.347 0.000 1.571 423 H CA -0.849 54.984 56.048 -0.357 0.000 1.206 423 H CB 1.717 31.318 29.762 -0.269 0.000 1.852 423 H HN 0.633 nan 8.280 nan 0.000 0.629 424 D N -1.549 118.779 120.400 -0.119 0.000 2.687 424 D HA 0.115 4.758 4.640 0.006 0.000 0.264 424 D C 0.825 177.094 176.300 -0.051 0.000 1.091 424 D CA -0.462 53.439 54.000 -0.166 0.000 1.123 424 D CB 0.930 41.657 40.800 -0.121 0.000 1.407 424 D HN 0.728 nan 8.370 nan 0.000 0.591 425 E N -0.850 119.186 120.200 -0.273 0.000 2.418 425 E HA -0.045 4.309 4.350 0.006 0.000 0.197 425 E C 0.615 176.944 176.600 -0.452 0.000 1.026 425 E CA 0.750 56.903 56.400 -0.411 0.000 0.862 425 E CB -0.435 28.884 29.700 -0.635 0.000 0.799 425 E HN 0.489 nan 8.360 nan 0.000 0.518 426 F N 0.543 120.529 119.950 0.060 0.000 2.678 426 F HA 0.369 4.900 4.527 0.006 0.000 0.291 426 F C 1.110 176.939 175.800 0.048 0.000 1.123 426 F CA -0.398 57.633 58.000 0.051 0.000 1.395 426 F CB 0.578 39.611 39.000 0.054 0.000 1.121 426 F HN -0.236 nan 8.300 nan 0.000 0.592 427 R N -0.693 119.923 120.500 0.193 0.000 2.740 427 R HA 0.557 4.900 4.340 0.006 0.000 0.273 427 R C -0.984 175.361 176.300 0.076 0.000 0.998 427 R CA -0.577 55.600 56.100 0.128 0.000 0.900 427 R CB 2.278 32.660 30.300 0.137 0.000 1.223 427 R HN -0.176 nan 8.270 nan 0.000 0.466 428 T N -0.219 114.361 114.554 0.044 0.000 2.896 428 T HA 0.664 5.017 4.350 0.006 0.000 0.297 428 T C -0.791 173.929 174.700 0.034 0.000 1.108 428 T CA -0.392 61.737 62.100 0.049 0.000 1.004 428 T CB 1.627 70.444 68.868 -0.085 0.000 1.159 428 T HN 0.671 nan 8.240 nan 0.000 0.499 429 A N 1.525 124.302 122.820 -0.072 0.000 2.386 429 A HA 0.808 5.132 4.320 0.006 0.000 0.246 429 A C 0.377 177.872 177.584 -0.148 0.000 1.089 429 A CA 0.154 52.037 52.037 -0.256 0.000 0.790 429 A CB -0.336 18.208 19.000 -0.759 0.000 1.042 429 A HN 1.552 nan 8.150 nan 0.000 0.497 430 A N -0.615 122.221 122.820 0.028 0.000 2.606 430 A HA 0.650 4.974 4.320 0.006 0.000 0.293 430 A C -1.389 176.294 177.584 0.164 0.000 1.082 430 A CA -0.382 51.701 52.037 0.078 0.000 0.685 430 A CB 1.399 20.421 19.000 0.037 0.000 1.284 430 A HN 1.458 nan 8.150 nan 0.000 0.408 431 V N 1.608 121.591 119.914 0.116 0.000 2.488 431 V HA 0.512 4.636 4.120 0.006 0.000 0.293 431 V C -0.653 175.405 176.094 -0.060 0.000 1.027 431 V CA -0.266 62.066 62.300 0.054 0.000 0.862 431 V CB 1.221 33.143 31.823 0.166 0.000 1.008 431 V HN 0.952 nan 8.190 nan 0.000 0.428 432 E N 2.317 122.383 120.200 -0.224 0.000 2.367 432 E HA 0.884 5.237 4.350 0.006 0.000 0.273 432 E C -0.064 176.127 176.600 -0.681 0.000 0.903 432 E CA -0.737 55.470 56.400 -0.321 0.000 0.764 432 E CB 3.001 32.660 29.700 -0.069 0.000 1.252 432 E HN 0.866 nan 8.360 nan 0.000 0.446 433 G N 1.259 109.495 108.800 -0.940 0.000 2.441 433 G HA2 0.437 4.401 3.960 0.006 0.000 0.294 433 G HA3 0.437 4.401 3.960 0.006 0.000 0.294 433 G C -2.984 171.536 174.900 -0.633 0.000 1.393 433 G CA -0.752 43.595 45.100 -1.256 0.000 0.796 433 G HN 0.374 nan 8.290 nan 0.000 0.494 434 P HA 0.789 nan 4.420 nan 0.000 0.285 434 P C -1.577 175.363 177.300 -0.601 0.000 1.285 434 P CA -0.615 62.276 63.100 -0.348 0.000 0.854 434 P CB 1.659 33.433 31.700 0.124 0.000 1.180 435 F N -1.232 118.745 119.950 0.044 0.000 2.551 435 F HA 0.288 4.819 4.527 0.006 0.000 0.316 435 F C 0.156 175.999 175.800 0.070 0.000 1.089 435 F CA -1.149 56.892 58.000 0.069 0.000 0.915 435 F CB 1.985 41.061 39.000 0.127 0.000 1.186 435 F HN -0.086 nan 8.300 nan 0.000 0.456 436 V N 2.274 122.319 119.914 0.219 0.000 2.470 436 V HA 0.340 4.464 4.120 0.006 0.000 0.276 436 V C -0.197 175.970 176.094 0.121 0.000 1.040 436 V CA 0.208 62.591 62.300 0.139 0.000 1.008 436 V CB 0.725 32.605 31.823 0.095 0.000 0.990 436 V HN 0.824 nan 8.190 nan 0.000 0.477 437 T N 6.670 121.284 114.554 0.100 0.000 2.928 437 T HA 0.564 4.917 4.350 0.006 0.000 0.296 437 T C -0.483 174.246 174.700 0.048 0.000 1.000 437 T CA -0.466 61.668 62.100 0.057 0.000 0.989 437 T CB 1.164 70.067 68.868 0.059 0.000 1.005 437 T HN 0.313 nan 8.240 nan 0.000 0.442 438 L N 2.079 123.318 121.223 0.027 0.000 2.375 438 L HA 0.472 4.815 4.340 0.006 0.000 0.268 438 L C 0.191 177.073 176.870 0.020 0.000 1.058 438 L CA -0.878 53.977 54.840 0.025 0.000 0.803 438 L CB 0.565 42.634 42.059 0.017 0.000 1.212 438 L HN 0.708 nan 8.230 nan 0.000 0.451 439 D N 1.869 122.282 120.400 0.022 0.000 2.686 439 D HA -0.223 4.420 4.640 0.006 0.000 0.235 439 D C 1.063 177.378 176.300 0.024 0.000 1.160 439 D CA 0.759 54.770 54.000 0.019 0.000 0.645 439 D CB -0.400 40.406 40.800 0.009 0.000 1.039 439 D HN 0.606 nan 8.370 nan 0.000 0.423 440 M N -0.475 119.146 119.600 0.035 0.000 2.296 440 M HA -0.129 4.354 4.480 0.006 0.000 0.265 440 M C 1.955 178.283 176.300 0.048 0.000 1.064 440 M CA 1.010 56.336 55.300 0.043 0.000 1.109 440 M CB 0.029 32.662 32.600 0.055 0.000 1.396 440 M HN -0.054 nan 8.290 nan 0.000 0.430 441 E N 0.792 121.018 120.200 0.043 0.000 2.153 441 E HA -0.174 4.179 4.350 0.006 0.000 0.194 441 E C 1.289 177.912 176.600 0.039 0.000 0.988 441 E CA 1.081 57.506 56.400 0.042 0.000 0.811 441 E CB -0.450 29.269 29.700 0.032 0.000 0.746 441 E HN 0.534 nan 8.360 nan 0.000 0.466 442 D N -0.167 120.251 120.400 0.030 0.000 2.348 442 D HA -0.074 4.570 4.640 0.006 0.000 0.216 442 D C 1.560 177.883 176.300 0.038 0.000 0.970 442 D CA 0.341 54.356 54.000 0.025 0.000 0.889 442 D CB -0.173 40.634 40.800 0.011 0.000 0.912 442 D HN 0.193 nan 8.370 nan 0.000 0.524 443 c N 0.844 119.473 118.600 0.049 0.000 2.468 443 c HA 0.153 4.726 4.570 0.006 0.000 0.277 443 c C 1.677 175.831 174.090 0.107 0.000 1.400 443 c CA -0.230 56.138 56.329 0.065 0.000 1.770 443 c CB -0.920 41.634 42.510 0.073 0.000 1.905 443 c HN 0.215 nan 8.230 nan 0.000 0.519 444 G N -0.953 107.913 108.800 0.109 0.000 2.432 444 G HA2 0.391 4.355 3.960 0.006 0.000 0.257 444 G HA3 0.391 4.355 3.960 0.006 0.000 0.257 444 G C -0.932 174.077 174.900 0.183 0.000 1.238 444 G CA 0.033 45.221 45.100 0.147 0.000 0.838 444 G HN 0.399 nan 8.290 nan 0.000 0.547 445 Y N 2.194 122.557 120.300 0.105 0.000 2.320 445 Y HA 0.430 4.983 4.550 0.006 0.000 0.324 445 Y C -0.083 175.879 175.900 0.103 0.000 1.190 445 Y CA -0.999 57.172 58.100 0.118 0.000 1.215 445 Y CB 1.195 39.770 38.460 0.191 0.000 1.221 445 Y HN 0.416 nan 8.280 nan 0.000 0.486 446 N N 6.469 124.730 118.700 -0.732 0.000 2.352 446 N HA 0.351 5.095 4.740 0.006 0.000 0.291 446 N C -0.639 174.359 175.510 -0.853 0.000 1.040 446 N CA -0.437 52.277 53.050 -0.561 0.000 0.864 446 N CB 2.039 40.360 38.487 -0.276 0.000 1.440 446 N HN 0.654 nan 8.380 nan 0.000 0.483 447 I N 0.000 120.287 120.570 -0.471 0.000 2.984 447 I HA 0.000 4.174 4.170 0.006 0.000 0.288 447 I CA 0.000 61.171 61.300 -0.215 0.000 1.566 447 I CB 0.000 38.002 38.000 0.004 0.000 1.214 447 I HN 0.000 nan 8.210 nan 0.000 0.494