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 3cib_1_B 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 LDMEDcGYN 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 3.960 3.960 -0.000 0.000 0.244 58 G C 0.000 174.874 174.900 -0.044 0.000 0.946 58 G CA 0.000 45.000 45.100 -0.166 0.000 0.502 59 S N -0.256 115.338 115.700 -0.177 0.000 2.619 59 S HA 0.751 5.220 4.470 -0.000 0.000 0.280 59 S C -1.296 173.133 174.600 -0.284 0.000 1.150 59 S CA -0.761 57.398 58.200 -0.069 0.000 0.978 59 S CB 1.439 64.586 63.200 -0.087 0.000 1.041 59 S HN 0.191 nan 8.310 nan 0.000 0.485 60 F N 2.296 122.276 119.950 0.049 0.000 2.523 60 F HA 0.355 4.882 4.527 -0.000 0.000 0.322 60 F C 1.177 177.009 175.800 0.052 0.000 1.361 60 F CA -1.061 56.975 58.000 0.060 0.000 1.151 60 F CB 0.676 39.730 39.000 0.090 0.000 1.391 60 F HN 0.483 nan 8.300 nan 0.000 0.566 61 V N 0.642 120.629 119.914 0.122 0.000 2.546 61 V HA -0.286 3.834 4.120 -0.000 0.000 0.254 61 V C 2.426 178.588 176.094 0.112 0.000 1.076 61 V CA 2.230 64.585 62.300 0.092 0.000 1.087 61 V CB -0.368 31.480 31.823 0.042 0.000 0.674 61 V HN 0.606 nan 8.190 nan 0.000 0.470 62 E N -0.101 120.182 120.200 0.139 0.000 2.347 62 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 62 E C 1.741 178.450 176.600 0.181 0.000 1.008 62 E CA 1.138 57.629 56.400 0.152 0.000 0.852 62 E CB -0.228 29.554 29.700 0.137 0.000 0.783 62 E HN 0.617 nan 8.360 nan 0.000 0.505 63 M N 0.482 120.194 119.600 0.186 0.000 2.331 63 M HA 0.166 4.646 4.480 -0.000 0.000 0.266 63 M C 0.240 176.606 176.300 0.110 0.000 1.055 63 M CA -0.148 55.247 55.300 0.159 0.000 1.048 63 M CB 1.410 34.105 32.600 0.158 0.000 1.460 63 M HN -0.219 nan 8.290 nan 0.000 0.519 64 V N 3.036 123.014 119.914 0.106 0.000 2.673 64 V HA -0.082 4.038 4.120 -0.000 0.000 0.303 64 V C 0.182 176.284 176.094 0.014 0.000 1.046 64 V CA 0.722 63.057 62.300 0.058 0.000 1.126 64 V CB 0.161 32.017 31.823 0.055 0.000 0.934 64 V HN 0.555 nan 8.190 nan 0.000 0.487 65 D N 2.742 123.137 120.400 -0.008 0.000 2.981 65 D HA -0.170 4.470 4.640 -0.000 0.000 0.223 65 D C 0.885 177.145 176.300 -0.067 0.000 1.151 65 D CA 1.227 55.205 54.000 -0.037 0.000 0.827 65 D CB -1.185 39.591 40.800 -0.040 0.000 1.101 65 D HN 0.924 nan 8.370 nan 0.000 0.426 66 N N 0.145 118.819 118.700 -0.044 0.000 2.398 66 N HA -0.019 4.721 4.740 -0.000 0.000 0.188 66 N C 0.406 175.886 175.510 -0.051 0.000 1.122 66 N CA 0.208 53.224 53.050 -0.056 0.000 0.866 66 N CB 0.146 38.657 38.487 0.041 0.000 0.970 66 N HN 0.352 nan 8.380 nan 0.000 0.462 67 L N 0.129 121.314 121.223 -0.063 0.000 2.334 67 L HA 0.544 4.884 4.340 -0.000 0.000 0.272 67 L C 0.325 177.105 176.870 -0.151 0.000 1.020 67 L CA -0.866 53.917 54.840 -0.094 0.000 0.812 67 L CB 1.564 43.603 42.059 -0.035 0.000 1.264 67 L HN -0.066 nan 8.230 nan 0.000 0.439 68 R N 0.380 120.653 120.500 -0.380 0.000 2.837 68 R HA 0.845 5.184 4.340 -0.000 0.000 0.271 68 R C -0.452 175.508 176.300 -0.567 0.000 0.993 68 R CA -0.537 55.284 56.100 -0.466 0.000 0.931 68 R CB 2.305 32.306 30.300 -0.499 0.000 1.206 68 R HN 0.862 nan 8.270 nan 0.000 0.474 69 G N 0.920 109.531 108.800 -0.315 0.000 2.298 69 G HA2 0.023 3.983 3.960 -0.000 0.000 0.309 69 G HA3 0.023 3.983 3.960 -0.000 0.000 0.309 69 G C -1.809 172.738 174.900 -0.588 0.000 1.279 69 G CA -0.576 44.314 45.100 -0.350 0.000 1.042 69 G HN 0.688 nan 8.290 nan 0.000 0.480 70 K N -2.251 117.663 120.400 -0.811 0.000 2.575 70 K HA 0.684 5.004 4.320 -0.000 0.000 0.279 70 K C 1.218 177.524 176.600 -0.490 0.000 0.969 70 K CA 0.095 56.020 56.287 -0.603 0.000 0.868 70 K CB 1.286 33.656 32.500 -0.218 0.000 1.457 70 K HN 1.340 nan 8.250 nan 0.000 0.426 71 S N 0.295 115.928 115.700 -0.112 0.000 2.387 71 S HA -0.178 4.292 4.470 -0.000 0.000 0.230 71 S C 1.854 176.465 174.600 0.018 0.000 1.035 71 S CA 1.491 59.731 58.200 0.068 0.000 1.014 71 S CB -0.950 62.334 63.200 0.141 0.000 0.836 71 S HN 0.837 nan 8.310 nan 0.000 0.466 72 G N 0.359 109.154 108.800 -0.009 0.000 2.534 72 G HA2 0.030 3.990 3.960 -0.000 0.000 0.217 72 G HA3 0.030 3.990 3.960 -0.000 0.000 0.217 72 G C 1.359 176.263 174.900 0.008 0.000 1.128 72 G CA 0.460 45.562 45.100 0.004 0.000 0.784 72 G HN 0.660 nan 8.290 nan 0.000 0.542 73 Q N -0.994 118.805 119.800 -0.002 0.000 2.164 73 Q HA 0.384 4.724 4.340 -0.000 0.000 0.226 73 Q C 0.673 176.811 176.000 0.230 0.000 0.813 73 Q CA 0.148 55.997 55.803 0.077 0.000 0.978 73 Q CB 1.825 30.579 28.738 0.027 0.000 1.149 73 Q HN 0.427 nan 8.270 nan 0.000 0.489 74 G N 0.800 109.636 108.800 0.060 0.000 2.675 74 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.686 74 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.686 74 G C -1.337 173.505 174.900 -0.097 0.000 1.215 74 G CA -0.975 44.147 45.100 0.038 0.000 0.777 74 G HN 0.123 nan 8.290 nan 0.000 0.638 75 Y N 0.418 120.729 120.300 0.019 0.000 2.330 75 Y HA 0.661 5.210 4.550 -0.000 0.000 0.336 75 Y C 0.754 176.629 175.900 -0.042 0.000 1.036 75 Y CA -0.134 57.944 58.100 -0.038 0.000 1.125 75 Y CB 1.599 40.015 38.460 -0.074 0.000 1.194 75 Y HN 0.794 nan 8.280 nan 0.000 0.469 76 Y N 0.331 120.676 120.300 0.075 0.000 2.570 76 Y HA 0.836 5.386 4.550 -0.000 0.000 0.345 76 Y C -1.700 174.225 175.900 0.042 0.000 1.014 76 Y CA -1.737 56.366 58.100 0.004 0.000 1.063 76 Y CB 1.009 39.492 38.460 0.039 0.000 1.272 76 Y HN 0.410 nan 8.280 nan 0.000 0.477 77 V N 1.724 121.754 119.914 0.193 0.000 2.769 77 V HA 0.394 4.513 4.120 -0.000 0.000 0.312 77 V C -0.755 175.453 176.094 0.191 0.000 1.061 77 V CA -0.863 61.511 62.300 0.123 0.000 0.931 77 V CB 1.806 33.648 31.823 0.030 0.000 1.010 77 V HN 0.990 nan 8.190 nan 0.000 0.433 78 E N 5.109 125.422 120.200 0.188 0.000 2.338 78 E HA 0.482 4.832 4.350 -0.000 0.000 0.272 78 E C -0.847 175.805 176.600 0.086 0.000 1.029 78 E CA -0.213 56.289 56.400 0.170 0.000 0.872 78 E CB 0.888 30.712 29.700 0.206 0.000 1.015 78 E HN 0.674 nan 8.360 nan 0.000 0.417 79 M N 1.943 121.576 119.600 0.055 0.000 2.631 79 M HA 0.326 4.806 4.480 -0.000 0.000 0.288 79 M C -0.770 175.541 176.300 0.018 0.000 1.260 79 M CA -0.946 54.357 55.300 0.006 0.000 0.842 79 M CB 2.521 35.095 32.600 -0.043 0.000 1.743 79 M HN 0.556 nan 8.290 nan 0.000 0.461 80 T N -0.345 114.215 114.554 0.009 0.000 2.863 80 T HA 0.812 5.161 4.350 -0.000 0.000 0.285 80 T C -0.705 174.005 174.700 0.017 0.000 1.009 80 T CA -0.810 61.299 62.100 0.014 0.000 0.989 80 T CB 1.527 70.405 68.868 0.015 0.000 1.004 80 T HN 0.687 nan 8.240 nan 0.000 0.455 81 V N -0.812 119.099 119.914 -0.005 0.000 2.709 81 V HA 0.986 5.106 4.120 -0.000 0.000 0.308 81 V C 0.436 176.554 176.094 0.040 0.000 1.062 81 V CA 0.175 62.453 62.300 -0.037 0.000 0.901 81 V CB 0.610 32.264 31.823 -0.282 0.000 1.003 81 V HN 2.007 nan 8.190 nan 0.000 0.425 82 G N 3.204 112.064 108.800 0.100 0.000 2.757 82 G HA2 0.130 4.089 3.960 -0.000 0.000 0.638 82 G HA3 0.130 4.089 3.960 -0.000 0.000 0.638 82 G C -0.389 174.578 174.900 0.111 0.000 1.344 82 G CA -0.291 44.909 45.100 0.167 0.000 0.855 82 G HN 1.825 nan 8.290 nan 0.000 0.537 83 S N 2.381 118.146 115.700 0.108 0.000 2.779 83 S HA 0.685 5.155 4.470 -0.000 0.000 0.293 83 S C -2.091 172.545 174.600 0.061 0.000 1.150 83 S CA -0.418 57.826 58.200 0.073 0.000 1.057 83 S CB 2.777 66.018 63.200 0.068 0.000 1.021 83 S HN 0.834 nan 8.310 nan 0.000 0.485 84 P HA 0.268 nan 4.420 nan 0.000 0.272 84 P C -2.900 174.426 177.300 0.044 0.000 1.230 84 P CA -1.524 61.598 63.100 0.037 0.000 0.788 84 P CB -0.579 31.135 31.700 0.024 0.000 0.949 85 P HA 0.045 nan 4.420 nan 0.000 0.261 85 P C -0.473 176.846 177.300 0.032 0.000 1.183 85 P CA 0.887 64.008 63.100 0.036 0.000 0.761 85 P CB 0.060 31.774 31.700 0.025 0.000 0.785 86 Q N 1.863 121.686 119.800 0.039 0.000 2.347 86 Q HA 0.284 4.624 4.340 -0.000 0.000 0.262 86 Q C -0.308 175.699 176.000 0.013 0.000 0.980 86 Q CA -0.452 55.368 55.803 0.029 0.000 0.867 86 Q CB 1.078 29.856 28.738 0.066 0.000 1.242 86 Q HN 0.342 nan 8.270 nan 0.000 0.453 87 T N 3.978 118.537 114.554 0.008 0.000 2.794 87 T HA 0.462 4.812 4.350 -0.000 0.000 0.296 87 T C -0.198 174.503 174.700 0.001 0.000 0.949 87 T CA -0.110 61.998 62.100 0.013 0.000 1.101 87 T CB 0.230 69.114 68.868 0.027 0.000 0.905 87 T HN 0.334 nan 8.240 nan 0.000 0.516 88 L N 3.441 124.671 121.223 0.010 0.000 2.434 88 L HA 0.454 4.794 4.340 -0.000 0.000 0.260 88 L C -0.149 176.745 176.870 0.040 0.000 0.983 88 L CA -1.038 53.802 54.840 0.000 0.000 0.820 88 L CB 2.279 44.332 42.059 -0.010 0.000 1.361 88 L HN 0.567 nan 8.230 nan 0.000 0.410 89 N N 2.771 121.485 118.700 0.022 0.000 2.455 89 N HA 0.529 5.269 4.740 -0.000 0.000 0.280 89 N C -1.142 174.430 175.510 0.104 0.000 1.055 89 N CA -0.543 52.543 53.050 0.059 0.000 0.961 89 N CB 1.362 39.740 38.487 -0.182 0.000 1.121 89 N HN 0.249 nan 8.380 nan 0.000 0.476 90 I N 2.882 123.541 120.570 0.147 0.000 2.466 90 I HA 0.192 4.362 4.170 -0.000 0.000 0.289 90 I C -0.241 175.857 176.117 -0.031 0.000 1.026 90 I CA -0.850 60.498 61.300 0.079 0.000 1.078 90 I CB 1.390 39.441 38.000 0.085 0.000 1.249 90 I HN 0.433 nan 8.210 nan 0.000 0.429 91 L N 7.795 128.819 121.223 -0.332 0.000 2.559 91 L HA 0.086 4.426 4.340 -0.000 0.000 0.274 91 L C -0.114 176.583 176.870 -0.288 0.000 1.205 91 L CA 0.504 54.989 54.840 -0.590 0.000 0.907 91 L CB 0.522 41.804 42.059 -1.295 0.000 1.153 91 L HN 0.333 nan 8.230 nan 0.000 0.490 92 V N 5.344 125.148 119.914 -0.184 0.000 2.405 92 V HA 0.209 4.329 4.120 -0.000 0.000 0.264 92 V C -0.190 175.816 176.094 -0.148 0.000 1.048 92 V CA -0.244 61.961 62.300 -0.158 0.000 0.966 92 V CB 0.819 32.569 31.823 -0.120 0.000 1.015 92 V HN 0.794 nan 8.190 nan 0.000 0.477 93 D N 3.292 123.608 120.400 -0.140 0.000 2.440 93 D HA 0.227 4.867 4.640 -0.000 0.000 0.252 93 D C 1.066 177.344 176.300 -0.036 0.000 1.180 93 D CA -0.204 53.754 54.000 -0.071 0.000 0.894 93 D CB 1.744 42.521 40.800 -0.038 0.000 1.111 93 D HN 0.574 nan 8.370 nan 0.000 0.544 94 T N -0.151 114.386 114.554 -0.029 0.000 3.160 94 T HA 0.142 4.492 4.350 -0.000 0.000 0.257 94 T C 1.495 176.333 174.700 0.231 0.000 1.147 94 T CA 0.331 62.462 62.100 0.053 0.000 1.064 94 T CB 0.187 68.981 68.868 -0.125 0.000 0.949 94 T HN 0.296 nan 8.240 nan 0.000 0.526 95 G N 0.816 109.718 108.800 0.170 0.000 3.189 95 G HA2 0.446 4.406 3.960 -0.000 0.000 0.225 95 G HA3 0.446 4.406 3.960 -0.000 0.000 0.225 95 G C 0.289 175.314 174.900 0.208 0.000 1.159 95 G CA 0.112 45.343 45.100 0.219 0.000 0.763 95 G HN 0.770 nan 8.290 nan 0.000 0.549 96 S N -2.061 113.730 115.700 0.152 0.000 2.688 96 S HA 0.627 5.097 4.470 -0.000 0.000 0.275 96 S C -0.059 174.584 174.600 0.072 0.000 1.175 96 S CA -0.300 57.974 58.200 0.122 0.000 0.818 96 S CB 1.723 65.097 63.200 0.290 0.000 1.157 96 S HN -0.080 nan 8.310 nan 0.000 0.482 97 S N 0.176 115.909 115.700 0.054 0.000 2.819 97 S HA 0.382 4.852 4.470 -0.000 0.000 0.249 97 S C -0.585 174.093 174.600 0.129 0.000 1.030 97 S CA -0.431 57.806 58.200 0.061 0.000 1.052 97 S CB -0.365 62.842 63.200 0.011 0.000 1.017 97 S HN 0.673 nan 8.310 nan 0.000 0.576 98 N N 1.305 120.119 118.700 0.190 0.000 2.399 98 N HA 0.446 5.186 4.740 -0.000 0.000 0.295 98 N C -1.251 174.468 175.510 0.349 0.000 1.048 98 N CA -0.419 52.796 53.050 0.275 0.000 0.886 98 N CB 1.016 39.706 38.487 0.338 0.000 1.185 98 N HN 0.275 nan 8.380 nan 0.000 0.487 99 F N 2.043 122.076 119.950 0.138 0.000 2.391 99 F HA 0.669 5.196 4.527 -0.000 0.000 0.359 99 F C -0.361 175.450 175.800 0.019 0.000 1.122 99 F CA -0.607 57.425 58.000 0.054 0.000 1.120 99 F CB 0.360 39.382 39.000 0.036 0.000 1.142 99 F HN 0.474 nan 8.300 nan 0.000 0.483 100 A N 5.686 128.337 122.820 -0.282 0.000 2.515 100 A HA 0.735 5.055 4.320 -0.000 0.000 0.298 100 A C -1.522 175.766 177.584 -0.494 0.000 1.059 100 A CA -0.516 51.201 52.037 -0.533 0.000 0.698 100 A CB 1.713 20.240 19.000 -0.789 0.000 1.289 100 A HN 1.031 nan 8.150 nan 0.000 0.404 101 V N -0.542 119.100 119.914 -0.454 0.000 2.841 101 V HA 0.918 5.038 4.120 -0.000 0.000 0.310 101 V C 0.382 176.452 176.094 -0.040 0.000 1.090 101 V CA -0.207 61.974 62.300 -0.198 0.000 0.930 101 V CB 1.237 32.897 31.823 -0.272 0.000 1.014 101 V HN 1.808 nan 8.190 nan 0.000 0.425 102 G N 1.853 110.736 108.800 0.138 0.000 2.353 102 G HA2 0.516 4.476 3.960 -0.000 0.000 0.239 102 G HA3 0.516 4.476 3.960 -0.000 0.000 0.239 102 G C 0.532 175.489 174.900 0.094 0.000 1.295 102 G CA 0.171 45.342 45.100 0.118 0.000 0.884 102 G HN 2.028 nan 8.290 nan 0.000 0.537 103 A N 1.101 123.933 122.820 0.020 0.000 2.624 103 A HA 0.778 5.098 4.320 -0.000 0.000 0.287 103 A C 0.581 178.060 177.584 -0.175 0.000 1.087 103 A CA 0.775 52.846 52.037 0.056 0.000 0.964 103 A CB 0.133 19.139 19.000 0.010 0.000 1.231 103 A HN 2.008 nan 8.150 nan 0.000 0.551 104 A N -0.121 122.372 122.820 -0.545 0.000 2.589 104 A HA 0.701 5.021 4.320 -0.000 0.000 0.296 104 A C -3.259 173.757 177.584 -0.946 0.000 1.062 104 A CA -1.219 50.327 52.037 -0.819 0.000 0.686 104 A CB 0.360 19.164 19.000 -0.327 0.000 1.282 104 A HN 0.005 nan 8.150 nan 0.000 0.404 105 P HA 0.085 nan 4.420 nan 0.000 0.263 105 P C -0.804 176.368 177.300 -0.213 0.000 1.168 105 P CA 1.039 63.878 63.100 -0.435 0.000 0.759 105 P CB 0.071 31.640 31.700 -0.217 0.000 0.782 106 H N 4.758 123.684 119.070 -0.240 0.000 2.954 106 H HA 0.168 4.724 4.556 -0.000 0.000 0.361 106 H C -2.083 173.145 175.328 -0.166 0.000 1.122 106 H CA -1.890 54.026 56.048 -0.219 0.000 1.217 106 H CB 2.313 31.904 29.762 -0.285 0.000 1.776 106 H HN 0.246 nan 8.280 nan 0.000 0.533 107 P HA -0.090 nan 4.420 nan 0.000 0.226 107 P C 0.797 178.261 177.300 0.274 0.000 1.146 107 P CA 1.073 64.111 63.100 -0.103 0.000 0.773 107 P CB -0.058 31.505 31.700 -0.228 0.000 0.772 108 F N -0.943 119.164 119.950 0.262 0.000 2.727 108 F HA 0.240 4.767 4.527 -0.001 0.000 0.302 108 F C 1.211 176.963 175.800 -0.079 0.000 1.097 108 F CA -0.646 57.405 58.000 0.084 0.000 1.330 108 F CB 0.386 39.427 39.000 0.068 0.000 1.084 108 F HN -0.251 nan 8.300 nan 0.000 0.578 109 L N 1.426 122.694 121.223 0.075 0.000 2.307 109 L HA 0.239 4.579 4.340 -0.000 0.000 0.284 109 L C 1.079 177.964 176.870 0.025 0.000 1.023 109 L CA -0.594 54.183 54.840 -0.106 0.000 0.810 109 L CB 1.113 43.009 42.059 -0.272 0.000 1.231 109 L HN 0.177 nan 8.230 nan 0.000 0.423 110 H N 2.709 121.762 119.070 -0.028 0.000 2.586 110 H HA 0.269 4.825 4.556 -0.000 0.000 0.273 110 H C -0.135 175.191 175.328 -0.004 0.000 0.997 110 H CA -0.511 55.534 56.048 -0.004 0.000 1.177 110 H CB 0.616 30.364 29.762 -0.022 0.000 1.471 110 H HN 0.669 nan 8.280 nan 0.000 0.538 111 R N -0.144 120.218 120.500 -0.229 0.000 2.663 111 R HA 0.441 4.781 4.340 -0.000 0.000 0.267 111 R C -2.075 174.182 176.300 -0.072 0.000 1.038 111 R CA -1.002 54.981 56.100 -0.194 0.000 0.886 111 R CB 1.401 31.553 30.300 -0.247 0.000 1.249 111 R HN 0.104 nan 8.270 nan 0.000 0.463 112 Y N -1.417 118.817 120.300 -0.111 0.000 2.656 112 Y HA 0.466 5.016 4.550 -0.000 0.000 0.334 112 Y C -1.641 174.267 175.900 0.014 0.000 1.179 112 Y CA -1.732 56.323 58.100 -0.075 0.000 1.050 112 Y CB 0.676 39.078 38.460 -0.096 0.000 1.308 112 Y HN 0.603 nan 8.280 nan 0.000 0.456 113 Y N 3.026 123.365 120.300 0.064 0.000 2.569 113 Y HA 0.271 4.821 4.550 -0.000 0.000 0.332 113 Y C -0.467 175.437 175.900 0.008 0.000 1.120 113 Y CA -0.461 57.627 58.100 -0.020 0.000 1.416 113 Y CB 0.689 39.120 38.460 -0.049 0.000 1.210 113 Y HN 0.694 nan 8.280 nan 0.000 0.528 114 Q N 7.411 127.117 119.800 -0.157 0.000 2.509 114 Q HA 0.272 4.612 4.340 -0.000 0.000 0.236 114 Q C 0.966 176.664 176.000 -0.502 0.000 1.073 114 Q CA -0.459 55.172 55.803 -0.287 0.000 0.867 114 Q CB 0.988 29.605 28.738 -0.202 0.000 1.181 114 Q HN 0.802 nan 8.270 nan 0.000 0.526 115 R N 1.155 121.153 120.500 -0.837 0.000 2.105 115 R HA -0.197 4.143 4.340 -0.000 0.000 0.239 115 R C 2.009 177.994 176.300 -0.526 0.000 1.135 115 R CA 1.447 56.952 56.100 -0.991 0.000 0.967 115 R CB 0.093 29.565 30.300 -1.380 0.000 0.861 115 R HN 0.579 nan 8.270 nan 0.000 0.442 116 Q N 0.989 120.588 119.800 -0.335 0.000 2.436 116 Q HA -0.102 4.238 4.340 -0.000 0.000 0.209 116 Q C 1.409 177.354 176.000 -0.091 0.000 0.965 116 Q CA 1.337 57.044 55.803 -0.159 0.000 0.910 116 Q CB -0.059 28.614 28.738 -0.108 0.000 0.980 116 Q HN 0.433 nan 8.270 nan 0.000 0.491 117 L N 0.509 121.668 121.223 -0.107 0.000 2.640 117 L HA 0.276 4.615 4.340 -0.000 0.000 0.230 117 L C 0.733 177.601 176.870 -0.004 0.000 1.123 117 L CA -0.201 54.609 54.840 -0.049 0.000 0.900 117 L CB 0.464 42.489 42.059 -0.057 0.000 1.146 117 L HN -0.022 nan 8.230 nan 0.000 0.484 118 S N -0.341 115.366 115.700 0.011 0.000 2.422 118 S HA 0.175 4.645 4.470 -0.000 0.000 0.308 118 S C 1.236 175.908 174.600 0.119 0.000 1.097 118 S CA -0.445 57.812 58.200 0.094 0.000 1.099 118 S CB 1.221 64.531 63.200 0.184 0.000 0.976 118 S HN 0.316 nan 8.310 nan 0.000 0.471 119 S N 3.011 118.768 115.700 0.095 0.000 2.481 119 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 119 S C 1.440 176.100 174.600 0.100 0.000 0.996 119 S CA 1.109 59.361 58.200 0.085 0.000 0.942 119 S CB -0.700 62.534 63.200 0.058 0.000 0.768 119 S HN 0.851 nan 8.310 nan 0.000 0.520 120 T N -2.399 112.230 114.554 0.125 0.000 3.086 120 T HA 0.217 4.567 4.350 -0.000 0.000 0.250 120 T C 0.239 175.033 174.700 0.156 0.000 1.074 120 T CA -0.622 61.548 62.100 0.116 0.000 0.988 120 T CB -0.717 68.210 68.868 0.100 0.000 0.988 120 T HN 0.402 nan 8.240 nan 0.000 0.530 121 Y N 3.346 123.695 120.300 0.082 0.000 2.620 121 Y HA 0.350 4.900 4.550 -0.000 0.000 0.330 121 Y C 0.126 176.064 175.900 0.063 0.000 1.186 121 Y CA -1.011 57.144 58.100 0.092 0.000 1.467 121 Y CB 0.320 38.813 38.460 0.057 0.000 1.262 121 Y HN 0.083 nan 8.280 nan 0.000 0.550 122 R N 4.886 124.990 120.500 -0.660 0.000 2.476 122 R HA 0.172 4.512 4.340 -0.000 0.000 0.305 122 R C -1.528 174.277 176.300 -0.825 0.000 0.965 122 R CA -1.021 54.716 56.100 -0.605 0.000 0.867 122 R CB 1.168 31.332 30.300 -0.227 0.000 1.176 122 R HN 0.630 nan 8.270 nan 0.000 0.447 123 D N 3.511 123.479 120.400 -0.719 0.000 2.295 123 D HA 0.081 4.721 4.640 -0.000 0.000 0.248 123 D C 0.716 176.942 176.300 -0.123 0.000 1.154 123 D CA -0.203 53.594 54.000 -0.339 0.000 0.857 123 D CB 1.117 41.852 40.800 -0.108 0.000 1.117 123 D HN 0.482 nan 8.370 nan 0.000 0.468 124 L N 3.612 124.813 121.223 -0.037 0.000 2.554 124 L HA 0.159 4.499 4.340 -0.000 0.000 0.226 124 L C 1.008 177.890 176.870 0.020 0.000 1.137 124 L CA -0.065 54.775 54.840 -0.001 0.000 0.863 124 L CB -0.245 41.831 42.059 0.029 0.000 0.985 124 L HN 0.512 nan 8.230 nan 0.000 0.451 125 R N 0.421 120.941 120.500 0.033 0.000 3.525 125 R HA -0.194 4.146 4.340 -0.000 0.000 0.276 125 R C 0.010 176.336 176.300 0.044 0.000 1.116 125 R CA 0.691 56.814 56.100 0.038 0.000 0.745 125 R CB -1.701 28.613 30.300 0.023 0.000 1.185 125 R HN 0.298 nan 8.270 nan 0.000 0.454 126 K N -0.114 120.320 120.400 0.058 0.000 2.523 126 K HA 0.482 4.801 4.320 -0.000 0.000 0.257 126 K C -0.048 176.600 176.600 0.079 0.000 0.932 126 K CA -0.128 56.195 56.287 0.060 0.000 0.812 126 K CB 1.908 34.441 32.500 0.054 0.000 1.326 126 K HN 0.124 nan 8.250 nan 0.000 0.433 127 G N 1.029 109.875 108.800 0.076 0.000 2.537 127 G HA2 0.518 4.478 3.960 -0.000 0.000 0.273 127 G HA3 0.518 4.478 3.960 -0.000 0.000 0.273 127 G C -1.245 173.727 174.900 0.120 0.000 1.189 127 G CA -0.501 44.658 45.100 0.098 0.000 0.881 127 G HN 0.400 nan 8.290 nan 0.000 0.535 128 V N 0.539 120.556 119.914 0.172 0.000 2.817 128 V HA 0.633 4.753 4.120 -0.000 0.000 0.303 128 V C -2.100 174.122 176.094 0.214 0.000 1.151 128 V CA -0.946 61.466 62.300 0.186 0.000 0.929 128 V CB 1.793 33.760 31.823 0.239 0.000 1.030 128 V HN 0.824 nan 8.190 nan 0.000 0.427 129 Y N 5.750 125.991 120.300 -0.098 0.000 2.350 129 Y HA 0.801 5.351 4.550 -0.000 0.000 0.338 129 Y C -1.148 174.444 175.900 -0.513 0.000 0.961 129 Y CA -0.874 57.075 58.100 -0.252 0.000 1.100 129 Y CB 2.134 40.503 38.460 -0.151 0.000 1.179 129 Y HN 0.464 nan 8.280 nan 0.000 0.454 130 V N 9.184 128.226 119.914 -1.453 0.000 2.447 130 V HA 0.447 4.566 4.120 -0.000 0.000 0.292 130 V C -2.595 172.587 176.094 -1.520 0.000 1.021 130 V CA -1.539 59.825 62.300 -1.560 0.000 0.850 130 V CB 1.896 32.650 31.823 -1.782 0.000 1.005 130 V HN 0.688 nan 8.190 nan 0.000 0.426 131 P HA 0.461 nan 4.420 nan 0.000 0.301 131 P C -1.320 175.663 177.300 -0.529 0.000 1.348 131 P CA -0.357 62.314 63.100 -0.714 0.000 0.826 131 P CB 1.261 32.650 31.700 -0.519 0.000 0.945 132 Y N 0.772 120.941 120.300 -0.218 0.000 2.564 132 Y HA 0.252 4.801 4.550 -0.000 0.000 0.347 132 Y C 2.448 178.322 175.900 -0.043 0.000 1.284 132 Y CA -0.165 57.880 58.100 -0.091 0.000 1.449 132 Y CB -0.115 38.348 38.460 0.005 0.000 1.606 132 Y HN 0.192 nan 8.280 nan 0.000 0.594 133 T N -0.767 113.895 114.554 0.180 0.000 2.896 133 T HA -0.131 4.219 4.350 -0.000 0.000 0.263 133 T C 1.590 176.345 174.700 0.091 0.000 1.050 133 T CA 1.385 63.538 62.100 0.088 0.000 1.140 133 T CB -0.106 68.796 68.868 0.056 0.000 0.877 133 T HN 0.441 nan 8.240 nan 0.000 0.457 134 Q N 1.022 120.896 119.800 0.122 0.000 2.013 134 Q HA 0.264 4.604 4.340 -0.000 0.000 0.195 134 Q C 1.126 177.204 176.000 0.130 0.000 0.974 134 Q CA 1.316 57.180 55.803 0.102 0.000 0.826 134 Q CB -0.524 28.261 28.738 0.077 0.000 0.895 134 Q HN 0.455 nan 8.270 nan 0.000 0.448 135 G N -0.790 108.126 108.800 0.193 0.000 3.222 135 G HA2 0.660 4.620 3.960 -0.000 0.000 0.263 135 G HA3 0.660 4.620 3.960 -0.000 0.000 0.263 135 G C -1.499 173.559 174.900 0.263 0.000 1.312 135 G CA -0.393 44.841 45.100 0.223 0.000 0.934 135 G HN 0.279 nan 8.290 nan 0.000 0.577 136 K N -1.378 119.152 120.400 0.216 0.000 2.607 136 K HA 0.528 4.847 4.320 -0.000 0.000 0.287 136 K C -1.589 175.020 176.600 0.015 0.000 0.996 136 K CA -1.071 55.228 56.287 0.020 0.000 0.876 136 K CB 1.989 34.450 32.500 -0.065 0.000 1.496 136 K HN 0.887 nan 8.250 nan 0.000 0.415 137 W N 0.550 121.757 121.300 -0.156 0.000 3.083 137 W HA 0.634 5.294 4.660 -0.000 0.000 0.333 137 W C -1.516 174.986 176.519 -0.029 0.000 1.217 137 W CA -0.731 56.511 57.345 -0.172 0.000 1.170 137 W CB 1.406 30.582 29.460 -0.474 0.000 1.437 137 W HN 0.713 nan 8.180 nan 0.000 0.557 138 E N 1.025 121.528 120.200 0.505 0.000 2.222 138 E HA 0.699 5.048 4.350 -0.000 0.000 0.267 138 E C -0.510 176.353 176.600 0.438 0.000 0.884 138 E CA -0.352 56.305 56.400 0.429 0.000 0.764 138 E CB 1.900 31.753 29.700 0.253 0.000 1.169 138 E HN 0.815 nan 8.360 nan 0.000 0.413 139 G N 2.379 111.426 108.800 0.412 0.000 2.721 139 G HA2 0.509 4.469 3.960 -0.000 0.000 0.296 139 G HA3 0.509 4.469 3.960 -0.000 0.000 0.296 139 G C -1.275 173.732 174.900 0.179 0.000 1.383 139 G CA -0.766 44.477 45.100 0.238 0.000 0.788 139 G HN 0.462 nan 8.290 nan 0.000 0.500 140 E N 0.138 120.407 120.200 0.116 0.000 2.176 140 E HA 0.406 4.756 4.350 -0.000 0.000 0.267 140 E C -0.522 176.157 176.600 0.131 0.000 0.893 140 E CA -0.512 55.957 56.400 0.115 0.000 0.761 140 E CB 2.524 32.280 29.700 0.092 0.000 1.133 140 E HN 0.250 nan 8.360 nan 0.000 0.409 141 L N 2.330 123.635 121.223 0.136 0.000 2.397 141 L HA 0.576 4.916 4.340 -0.000 0.000 0.271 141 L C 0.730 177.688 176.870 0.147 0.000 1.148 141 L CA 0.052 54.973 54.840 0.136 0.000 0.825 141 L CB 0.746 42.874 42.059 0.116 0.000 1.117 141 L HN 0.701 nan 8.230 nan 0.000 0.456 142 G N 0.699 109.596 108.800 0.162 0.000 2.548 142 G HA2 0.604 4.564 3.960 -0.000 0.000 0.301 142 G HA3 0.604 4.564 3.960 -0.000 0.000 0.301 142 G C -1.243 173.738 174.900 0.135 0.000 1.349 142 G CA -0.088 45.094 45.100 0.136 0.000 0.792 142 G HN 0.583 nan 8.290 nan 0.000 0.481 143 T N -2.125 112.481 114.554 0.088 0.000 2.906 143 T HA 0.778 5.128 4.350 -0.000 0.000 0.295 143 T C -1.470 173.328 174.700 0.163 0.000 1.075 143 T CA -0.587 61.585 62.100 0.121 0.000 1.005 143 T CB 2.939 71.848 68.868 0.067 0.000 1.136 143 T HN 0.754 nan 8.240 nan 0.000 0.498 144 D N -0.318 120.188 120.400 0.178 0.000 2.725 144 D HA 0.315 4.955 4.640 -0.000 0.000 0.292 144 D C -1.163 175.227 176.300 0.150 0.000 1.288 144 D CA -0.679 53.436 54.000 0.193 0.000 0.784 144 D CB 1.507 42.486 40.800 0.299 0.000 1.308 144 D HN 0.703 nan 8.370 nan 0.000 0.429 145 L N 0.997 122.298 121.223 0.129 0.000 2.331 145 L HA 0.519 4.859 4.340 -0.000 0.000 0.278 145 L C -0.156 176.780 176.870 0.111 0.000 1.106 145 L CA -0.625 54.278 54.840 0.104 0.000 0.824 145 L CB 1.189 43.295 42.059 0.078 0.000 1.142 145 L HN 0.093 nan 8.230 nan 0.000 0.443 146 V N 2.214 122.204 119.914 0.128 0.000 2.656 146 V HA 0.564 4.684 4.120 -0.000 0.000 0.307 146 V C -0.222 175.940 176.094 0.112 0.000 1.051 146 V CA -0.409 61.973 62.300 0.137 0.000 0.893 146 V CB 2.057 34.014 31.823 0.224 0.000 0.999 146 V HN 0.843 nan 8.190 nan 0.000 0.426 147 S N 3.805 119.542 115.700 0.062 0.000 2.595 147 S HA 0.742 5.212 4.470 -0.000 0.000 0.281 147 S C -0.834 173.774 174.600 0.013 0.000 1.117 147 S CA -0.587 57.640 58.200 0.046 0.000 0.873 147 S CB 2.016 65.232 63.200 0.027 0.000 1.108 147 S HN 0.552 nan 8.310 nan 0.000 0.477 148 I N 2.464 123.044 120.570 0.017 0.000 2.437 148 I HA 0.280 4.450 4.170 -0.000 0.000 0.279 148 I C -2.083 174.023 176.117 -0.017 0.000 1.028 148 I CA -2.171 59.130 61.300 0.002 0.000 1.142 148 I CB 1.904 39.917 38.000 0.021 0.000 1.266 148 I HN 0.380 nan 8.210 nan 0.000 0.461 149 P HA -0.190 nan 4.420 nan 0.000 0.216 149 P C 0.512 177.597 177.300 -0.359 0.000 1.157 149 P CA 1.578 64.546 63.100 -0.220 0.000 0.880 149 P CB 0.066 31.611 31.700 -0.257 0.000 0.791 150 H N -1.376 117.721 119.070 0.044 0.000 2.499 150 H HA 0.513 5.069 4.556 -0.000 0.000 0.262 150 H C 0.907 176.269 175.328 0.057 0.000 1.363 150 H CA 0.059 56.137 56.048 0.050 0.000 1.072 150 H CB -0.079 29.710 29.762 0.046 0.000 1.602 150 H HN 0.120 nan 8.280 nan 0.000 0.526 151 G N 0.620 109.478 108.800 0.096 0.000 3.058 151 G HA2 0.320 4.280 3.960 -0.000 0.000 0.282 151 G HA3 0.320 4.280 3.960 -0.000 0.000 0.282 151 G C -2.732 172.223 174.900 0.091 0.000 1.248 151 G CA -1.289 43.871 45.100 0.100 0.000 0.822 151 G HN -0.054 nan 8.290 nan 0.000 0.579 152 P HA 0.137 nan 4.420 nan 0.000 0.268 152 P C -0.468 176.864 177.300 0.054 0.000 1.205 152 P CA 0.005 63.153 63.100 0.080 0.000 0.771 152 P CB 0.537 32.273 31.700 0.059 0.000 0.858 153 N N 3.088 121.820 118.700 0.052 0.000 3.103 153 N HA 0.186 4.926 4.740 -0.000 0.000 0.305 153 N C -0.790 174.736 175.510 0.028 0.000 1.232 153 N CA -0.088 52.982 53.050 0.033 0.000 1.190 153 N CB -0.698 37.809 38.487 0.033 0.000 1.461 153 N HN 0.096 nan 8.380 nan 0.000 0.538 154 V N -1.625 118.302 119.914 0.021 0.000 3.159 154 V HA 0.725 4.845 4.120 -0.000 0.000 0.308 154 V C -0.270 175.830 176.094 0.010 0.000 1.190 154 V CA -0.825 61.481 62.300 0.009 0.000 1.037 154 V CB 1.857 33.674 31.823 -0.010 0.000 1.060 154 V HN 0.113 nan 8.190 nan 0.000 0.437 155 T N 1.678 116.234 114.554 0.002 0.000 2.841 155 T HA 0.726 5.076 4.350 -0.000 0.000 0.285 155 T C -0.747 173.949 174.700 -0.006 0.000 0.991 155 T CA -0.390 61.718 62.100 0.014 0.000 0.966 155 T CB 1.536 70.416 68.868 0.021 0.000 0.962 155 T HN 0.818 nan 8.240 nan 0.000 0.438 156 V N 3.195 123.114 119.914 0.008 0.000 2.628 156 V HA 0.556 4.676 4.120 -0.000 0.000 0.306 156 V C 0.182 176.289 176.094 0.021 0.000 1.045 156 V CA -1.138 61.140 62.300 -0.036 0.000 0.905 156 V CB 1.943 33.674 31.823 -0.153 0.000 0.997 156 V HN 0.738 nan 8.190 nan 0.000 0.436 157 R N 2.899 123.399 120.500 -0.000 0.000 2.202 157 R HA 0.712 5.052 4.340 -0.000 0.000 0.334 157 R C -0.409 175.920 176.300 0.048 0.000 1.036 157 R CA -0.004 56.121 56.100 0.041 0.000 0.878 157 R CB 0.779 31.096 30.300 0.028 0.000 1.067 157 R HN 0.922 nan 8.270 nan 0.000 0.457 158 A N 4.114 127.012 122.820 0.130 0.000 2.423 158 A HA 0.438 4.758 4.320 -0.000 0.000 0.304 158 A C -1.014 176.708 177.584 0.229 0.000 1.104 158 A CA -1.080 51.068 52.037 0.184 0.000 0.757 158 A CB 1.290 20.492 19.000 0.336 0.000 1.313 158 A HN 0.781 nan 8.150 nan 0.000 0.423 159 N N 0.471 119.308 118.700 0.228 0.000 2.513 159 N HA 0.381 5.121 4.740 -0.000 0.000 0.268 159 N C -0.919 174.757 175.510 0.277 0.000 1.180 159 N CA 0.630 53.808 53.050 0.213 0.000 0.948 159 N CB 0.665 39.257 38.487 0.176 0.000 1.083 159 N HN 0.510 nan 8.380 nan 0.000 0.455 160 I N 0.851 121.522 120.570 0.168 0.000 2.534 160 I HA 0.308 4.478 4.170 -0.000 0.000 0.288 160 I C -0.368 175.751 176.117 0.004 0.000 1.077 160 I CA -1.002 60.297 61.300 -0.001 0.000 1.051 160 I CB 1.942 39.886 38.000 -0.094 0.000 1.234 160 I HN 0.367 nan 8.210 nan 0.000 0.425 161 A N 5.024 127.783 122.820 -0.102 0.000 2.269 161 A HA 0.768 5.088 4.320 -0.000 0.000 0.302 161 A C 0.219 177.678 177.584 -0.209 0.000 1.266 161 A CA -0.421 51.563 52.037 -0.088 0.000 0.894 161 A CB 0.561 19.510 19.000 -0.085 0.000 1.147 161 A HN 0.803 nan 8.150 nan 0.000 0.537 162 A N 4.011 126.802 122.820 -0.048 0.000 2.343 162 A HA 0.534 4.853 4.320 -0.000 0.000 0.305 162 A C 0.109 177.632 177.584 -0.102 0.000 1.308 162 A CA -0.332 51.692 52.037 -0.022 0.000 0.949 162 A CB -0.412 18.616 19.000 0.046 0.000 1.148 162 A HN 0.772 nan 8.150 nan 0.000 0.545 163 I N 3.565 124.018 120.570 -0.196 0.000 2.505 163 I HA 0.040 4.209 4.170 -0.000 0.000 0.287 163 I C 1.560 177.668 176.117 -0.016 0.000 1.104 163 I CA 0.389 61.583 61.300 -0.176 0.000 1.387 163 I CB 0.919 38.749 38.000 -0.283 0.000 1.404 163 I HN 0.853 nan 8.210 nan 0.000 0.528 164 T N 1.230 115.806 114.554 0.037 0.000 2.990 164 T HA 0.277 4.627 4.350 -0.000 0.000 0.249 164 T C 0.487 175.231 174.700 0.074 0.000 1.039 164 T CA -0.087 62.033 62.100 0.034 0.000 1.036 164 T CB 0.290 69.173 68.868 0.026 0.000 0.994 164 T HN 0.563 nan 8.240 nan 0.000 0.489 165 E N 1.062 121.341 120.200 0.133 0.000 2.331 165 E HA 0.592 4.942 4.350 -0.000 0.000 0.275 165 E C -1.420 175.309 176.600 0.215 0.000 0.895 165 E CA -0.846 55.646 56.400 0.154 0.000 0.753 165 E CB 2.424 32.197 29.700 0.122 0.000 1.216 165 E HN 0.390 nan 8.360 nan 0.000 0.434 166 S N 1.318 117.156 115.700 0.229 0.000 2.556 166 S HA 0.597 5.067 4.470 -0.000 0.000 0.271 166 S C -1.580 173.153 174.600 0.222 0.000 1.135 166 S CA -0.983 57.359 58.200 0.237 0.000 0.858 166 S CB 2.297 65.629 63.200 0.221 0.000 1.114 166 S HN 0.447 nan 8.310 nan 0.000 0.468 167 D N 0.610 121.136 120.400 0.209 0.000 2.575 167 D HA 0.346 4.986 4.640 -0.000 0.000 0.250 167 D C -0.639 175.779 176.300 0.197 0.000 1.279 167 D CA -0.373 53.735 54.000 0.180 0.000 0.925 167 D CB 0.776 41.663 40.800 0.146 0.000 1.261 167 D HN 0.753 nan 8.370 nan 0.000 0.567 168 K N 2.032 122.548 120.400 0.194 0.000 3.088 168 K HA -0.256 4.064 4.320 -0.000 0.000 0.273 168 K C 0.331 177.050 176.600 0.198 0.000 1.111 168 K CA 0.624 57.022 56.287 0.185 0.000 0.803 168 K CB -1.408 31.180 32.500 0.146 0.000 1.226 168 K HN 0.410 nan 8.250 nan 0.000 0.485 169 F N 0.332 120.289 119.950 0.013 0.000 2.287 169 F HA 0.240 4.767 4.527 -0.000 0.000 0.276 169 F C 0.775 176.495 175.800 -0.134 0.000 1.047 169 F CA 0.142 58.080 58.000 -0.103 0.000 1.194 169 F CB 0.206 39.072 39.000 -0.223 0.000 1.118 169 F HN -0.056 nan 8.300 nan 0.000 0.556 170 F N 2.015 121.923 119.950 -0.070 0.000 2.506 170 F HA 0.208 4.734 4.527 -0.000 0.000 0.351 170 F C 0.123 175.834 175.800 -0.149 0.000 1.136 170 F CA 0.007 57.798 58.000 -0.349 0.000 1.298 170 F CB 0.120 38.891 39.000 -0.381 0.000 1.145 170 F HN -0.221 nan 8.300 nan 0.000 0.593 171 I N 2.503 122.900 120.570 -0.289 0.000 2.378 171 I HA 0.124 4.294 4.170 -0.000 0.000 0.291 171 I C 0.023 175.848 176.117 -0.485 0.000 0.992 171 I CA -0.622 60.498 61.300 -0.300 0.000 1.154 171 I CB 1.351 39.144 38.000 -0.346 0.000 1.315 171 I HN 0.604 nan 8.210 nan 0.000 0.448 172 N N 5.008 123.196 118.700 -0.853 0.000 2.414 172 N HA 0.034 4.773 4.740 -0.000 0.000 0.268 172 N C 1.017 176.219 175.510 -0.513 0.000 1.286 172 N CA 0.927 53.325 53.050 -1.086 0.000 0.896 172 N CB 0.412 38.071 38.487 -1.381 0.000 1.093 172 N HN 1.003 nan 8.380 nan 0.000 0.480 173 G N 2.009 110.586 108.800 -0.372 0.000 2.143 173 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.249 173 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.249 173 G C 0.830 175.600 174.900 -0.217 0.000 0.981 173 G CA 0.547 45.505 45.100 -0.237 0.000 0.665 173 G HN 0.764 nan 8.290 nan 0.000 0.528 174 S N -0.258 115.240 115.700 -0.336 0.000 2.461 174 S HA 0.055 4.525 4.470 -0.000 0.000 0.228 174 S C 1.361 175.805 174.600 -0.260 0.000 1.005 174 S CA 1.238 59.240 58.200 -0.329 0.000 0.942 174 S CB -0.145 62.601 63.200 -0.756 0.000 0.776 174 S HN 1.668 nan 8.310 nan 0.000 0.514 175 N N 0.521 119.037 118.700 -0.306 0.000 2.878 175 N HA -0.126 4.614 4.740 -0.000 0.000 0.247 175 N C -0.361 174.878 175.510 -0.452 0.000 1.021 175 N CA 1.451 54.347 53.050 -0.256 0.000 0.873 175 N CB -1.910 36.506 38.487 -0.118 0.000 1.128 175 N HN 0.889 nan 8.380 nan 0.000 0.571 176 W N -0.498 120.543 121.300 -0.433 0.000 2.627 176 W HA 0.708 5.368 4.660 0.000 0.000 0.339 176 W C 0.014 176.428 176.519 -0.174 0.000 1.058 176 W CA -0.627 56.484 57.345 -0.391 0.000 1.223 176 W CB 0.686 29.953 29.460 -0.321 0.000 1.389 176 W HN -0.096 nan 8.180 nan 0.000 0.541 177 E N 1.750 122.086 120.200 0.226 0.000 2.562 177 E HA 0.338 4.688 4.350 -0.000 0.000 0.214 177 E C 0.588 177.428 176.600 0.399 0.000 0.979 177 E CA 0.034 56.522 56.400 0.147 0.000 1.002 177 E CB 1.327 30.990 29.700 -0.063 0.000 1.048 177 E HN 0.653 nan 8.360 nan 0.000 0.488 178 G N -0.086 109.007 108.800 0.489 0.000 2.606 178 G HA2 0.638 4.598 3.960 -0.000 0.000 0.300 178 G HA3 0.638 4.598 3.960 -0.000 0.000 0.300 178 G C -1.698 173.307 174.900 0.176 0.000 1.360 178 G CA -0.693 44.600 45.100 0.323 0.000 0.783 178 G HN 0.065 nan 8.290 nan 0.000 0.484 179 I N -0.358 120.285 120.570 0.122 0.000 2.619 179 I HA 0.634 4.803 4.170 -0.000 0.000 0.292 179 I C -1.630 174.596 176.117 0.182 0.000 1.100 179 I CA -1.193 60.138 61.300 0.051 0.000 1.043 179 I CB 2.152 40.261 38.000 0.182 0.000 1.239 179 I HN 0.444 nan 8.210 nan 0.000 0.420 180 L N 7.783 129.046 121.223 0.067 0.000 2.313 180 L HA 0.611 4.951 4.340 -0.000 0.000 0.273 180 L C 0.001 176.876 176.870 0.008 0.000 1.028 180 L CA -0.084 54.777 54.840 0.036 0.000 0.871 180 L CB 0.887 42.831 42.059 -0.191 0.000 1.242 180 L HN 0.623 nan 8.230 nan 0.000 0.434 181 G N 5.056 113.925 108.800 0.114 0.000 2.372 181 G HA2 0.345 4.305 3.960 -0.000 0.000 0.286 181 G HA3 0.345 4.305 3.960 -0.000 0.000 0.286 181 G C 0.534 175.455 174.900 0.036 0.000 1.153 181 G CA -0.376 44.781 45.100 0.096 0.000 0.985 181 G HN 0.735 nan 8.290 nan 0.000 0.429 182 L N 1.932 123.132 121.223 -0.039 0.000 2.592 182 L HA 0.225 4.565 4.340 -0.000 0.000 0.227 182 L C 1.958 178.828 176.870 0.001 0.000 1.127 182 L CA -0.082 54.695 54.840 -0.106 0.000 0.884 182 L CB -0.137 41.670 42.059 -0.419 0.000 1.065 182 L HN 0.576 nan 8.230 nan 0.000 0.457 183 A N -0.875 121.932 122.820 -0.022 0.000 2.275 183 A HA 0.376 4.696 4.320 -0.000 0.000 0.282 183 A C -0.632 176.757 177.584 -0.324 0.000 1.275 183 A CA -0.226 51.635 52.037 -0.293 0.000 0.842 183 A CB -0.007 18.885 19.000 -0.180 0.000 1.280 183 A HN 0.092 nan 8.150 nan 0.000 0.508 184 Y N -1.387 118.818 120.300 -0.158 0.000 2.300 184 Y HA 0.383 4.933 4.550 -0.000 0.000 0.328 184 Y C 1.660 177.549 175.900 -0.020 0.000 1.270 184 Y CA 0.299 58.367 58.100 -0.053 0.000 1.352 184 Y CB 0.740 39.174 38.460 -0.044 0.000 1.286 184 Y HN 0.668 nan 8.280 nan 0.000 0.536 185 A N 0.900 123.835 122.820 0.193 0.000 2.084 185 A HA -0.250 4.070 4.320 -0.000 0.000 0.221 185 A C 2.005 179.637 177.584 0.080 0.000 1.161 185 A CA 1.890 53.993 52.037 0.111 0.000 0.653 185 A CB -0.770 18.292 19.000 0.103 0.000 0.802 185 A HN 0.961 nan 8.150 nan 0.000 0.457 186 E N 0.201 120.461 120.200 0.100 0.000 2.209 186 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 186 E C 1.516 178.149 176.600 0.055 0.000 0.993 186 E CA 1.502 57.948 56.400 0.077 0.000 0.819 186 E CB -0.238 29.523 29.700 0.101 0.000 0.745 186 E HN 0.855 nan 8.360 nan 0.000 0.477 187 I N -2.627 117.946 120.570 0.005 0.000 3.941 187 I HA 0.403 4.572 4.170 -0.000 0.000 0.335 187 I C 0.485 176.553 176.117 -0.082 0.000 1.402 187 I CA -0.602 60.645 61.300 -0.088 0.000 1.112 187 I CB 0.443 38.253 38.000 -0.318 0.000 1.043 187 I HN -0.105 nan 8.210 nan 0.000 0.395 188 A N 2.011 124.816 122.820 -0.024 0.000 2.407 188 A HA 0.576 4.895 4.320 -0.000 0.000 0.248 188 A C 0.093 177.661 177.584 -0.027 0.000 1.082 188 A CA -0.320 51.713 52.037 -0.008 0.000 0.785 188 A CB 0.407 19.431 19.000 0.041 0.000 1.020 188 A HN 0.333 nan 8.150 nan 0.000 0.489 189 R N 2.285 122.758 120.500 -0.045 0.000 2.474 189 R HA 0.361 4.701 4.340 -0.000 0.000 0.295 189 R C -2.040 174.265 176.300 0.010 0.000 0.980 189 R CA -2.277 53.786 56.100 -0.061 0.000 0.934 189 R CB 1.080 31.274 30.300 -0.177 0.000 1.101 189 R HN 0.599 nan 8.270 nan 0.000 0.469 190 P HA -0.067 nan 4.420 nan 0.000 0.231 190 P C -0.676 176.627 177.300 0.005 0.000 1.168 190 P CA 0.901 64.006 63.100 0.008 0.000 0.779 190 P CB 0.578 32.297 31.700 0.031 0.000 0.844 191 D N -1.924 118.484 120.400 0.014 0.000 2.713 191 D HA 0.050 4.689 4.640 -0.000 0.000 0.306 191 D C -0.088 176.226 176.300 0.024 0.000 1.299 191 D CA -0.614 53.395 54.000 0.015 0.000 0.823 191 D CB -0.415 40.395 40.800 0.017 0.000 1.353 191 D HN -0.310 nan 8.370 nan 0.000 0.447 192 D N -0.816 119.598 120.400 0.024 0.000 2.392 192 D HA -0.094 4.546 4.640 -0.000 0.000 0.228 192 D C 1.209 177.531 176.300 0.037 0.000 1.003 192 D CA 0.904 54.924 54.000 0.033 0.000 0.917 192 D CB -0.432 40.386 40.800 0.030 0.000 0.890 192 D HN 0.297 nan 8.370 nan 0.000 0.532 193 S N -0.723 114.997 115.700 0.033 0.000 2.527 193 S HA 0.011 4.481 4.470 -0.000 0.000 0.222 193 S C 0.791 175.417 174.600 0.044 0.000 0.985 193 S CA -0.586 57.634 58.200 0.034 0.000 0.921 193 S CB -0.385 62.832 63.200 0.028 0.000 0.772 193 S HN 0.220 nan 8.310 nan 0.000 0.529 194 L N 3.383 124.638 121.223 0.053 0.000 2.334 194 L HA 0.381 4.721 4.340 -0.000 0.000 0.286 194 L C 0.158 177.075 176.870 0.079 0.000 1.108 194 L CA -0.345 54.537 54.840 0.069 0.000 0.875 194 L CB 0.131 42.238 42.059 0.080 0.000 1.246 194 L HN 0.268 nan 8.230 nan 0.000 0.439 195 E N 6.370 126.613 120.200 0.072 0.000 2.493 195 E HA 0.054 4.403 4.350 -0.000 0.000 0.255 195 E C -2.123 174.535 176.600 0.097 0.000 0.999 195 E CA -1.321 55.122 56.400 0.071 0.000 0.934 195 E CB 0.544 30.270 29.700 0.044 0.000 0.940 195 E HN 0.448 nan 8.360 nan 0.000 0.473 196 P HA -0.053 nan 4.420 nan 0.000 0.269 196 P C -0.059 177.323 177.300 0.136 0.000 1.215 196 P CA -0.092 63.093 63.100 0.141 0.000 0.780 196 P CB 0.370 32.141 31.700 0.120 0.000 0.898 197 F N 2.617 122.587 119.950 0.032 0.000 2.087 197 F HA -0.247 4.279 4.527 -0.000 0.000 0.299 197 F C 1.856 177.624 175.800 -0.055 0.000 1.100 197 F CA 1.608 59.572 58.000 -0.062 0.000 1.226 197 F CB -0.615 38.239 39.000 -0.244 0.000 0.983 197 F HN 0.261 nan 8.300 nan 0.000 0.479 198 F N 1.115 120.998 119.950 -0.111 0.000 2.325 198 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 198 F C 1.872 177.558 175.800 -0.190 0.000 1.090 198 F CA 1.794 59.674 58.000 -0.199 0.000 1.392 198 F CB -0.531 38.438 39.000 -0.053 0.000 1.053 198 F HN -0.016 nan 8.300 nan 0.000 0.521 199 D N -0.858 119.554 120.400 0.019 0.000 2.117 199 D HA -0.156 4.484 4.640 -0.000 0.000 0.198 199 D C 2.364 178.572 176.300 -0.153 0.000 0.982 199 D CA 1.569 55.566 54.000 -0.006 0.000 0.828 199 D CB -0.218 40.618 40.800 0.061 0.000 0.967 199 D HN 0.139 nan 8.370 nan 0.000 0.464 200 S N 0.240 115.800 115.700 -0.233 0.000 2.368 200 S HA -0.107 4.363 4.470 -0.000 0.000 0.224 200 S C 1.762 176.123 174.600 -0.398 0.000 1.029 200 S CA 0.298 58.335 58.200 -0.271 0.000 0.988 200 S CB -0.272 62.773 63.200 -0.257 0.000 0.838 200 S HN 0.171 nan 8.310 nan 0.000 0.462 201 L N 2.097 122.924 121.223 -0.660 0.000 1.989 201 L HA -0.076 4.264 4.340 -0.000 0.000 0.211 201 L C 2.178 178.758 176.870 -0.484 0.000 1.071 201 L CA 1.774 56.197 54.840 -0.696 0.000 0.749 201 L CB -0.797 40.651 42.059 -1.019 0.000 0.890 201 L HN 0.151 nan 8.230 nan 0.000 0.431 202 V N -0.279 119.352 119.914 -0.471 0.000 2.427 202 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 202 V C 2.609 178.588 176.094 -0.191 0.000 1.051 202 V CA 1.973 64.102 62.300 -0.284 0.000 1.048 202 V CB -0.743 30.978 31.823 -0.169 0.000 0.666 202 V HN 0.530 nan 8.190 nan 0.000 0.456 203 K N -0.112 120.182 120.400 -0.177 0.000 2.155 203 K HA -0.146 4.173 4.320 -0.000 0.000 0.203 203 K C 2.043 178.548 176.600 -0.157 0.000 1.052 203 K CA 1.286 57.494 56.287 -0.132 0.000 0.948 203 K CB 0.014 32.457 32.500 -0.096 0.000 0.728 203 K HN 0.518 nan 8.250 nan 0.000 0.448 204 Q N 0.069 119.757 119.800 -0.187 0.000 2.408 204 Q HA 0.012 4.352 4.340 -0.000 0.000 0.205 204 Q C 0.383 176.259 176.000 -0.208 0.000 0.919 204 Q CA 0.723 56.421 55.803 -0.176 0.000 0.932 204 Q CB 0.999 29.643 28.738 -0.157 0.000 1.058 204 Q HN 0.370 nan 8.270 nan 0.000 0.517 205 T N -4.167 110.240 114.554 -0.246 0.000 2.693 205 T HA 0.281 4.631 4.350 -0.000 0.000 0.278 205 T C -0.037 174.459 174.700 -0.339 0.000 0.994 205 T CA -0.749 61.197 62.100 -0.255 0.000 1.033 205 T CB 0.805 69.586 68.868 -0.146 0.000 1.342 205 T HN 0.032 nan 8.240 nan 0.000 0.538 206 H N -1.030 118.017 119.070 -0.038 0.000 2.529 206 H HA 0.475 5.031 4.556 -0.000 0.000 0.277 206 H C 0.317 175.641 175.328 -0.007 0.000 1.004 206 H CA -0.241 55.797 56.048 -0.017 0.000 1.167 206 H CB 0.005 29.766 29.762 -0.001 0.000 1.445 206 H HN 0.270 nan 8.280 nan 0.000 0.554 207 V N 3.146 123.079 119.914 0.033 0.000 2.557 207 V HA -0.017 4.102 4.120 -0.000 0.000 0.301 207 V C -1.764 174.355 176.094 0.042 0.000 1.026 207 V CA -1.204 61.112 62.300 0.028 0.000 1.137 207 V CB 0.412 32.201 31.823 -0.057 0.000 0.917 207 V HN 0.185 nan 8.190 nan 0.000 0.484 208 P HA -0.005 nan 4.420 nan 0.000 0.265 208 P C 0.008 177.414 177.300 0.178 0.000 1.187 208 P CA 0.037 63.214 63.100 0.128 0.000 0.766 208 P CB 0.240 32.026 31.700 0.143 0.000 0.820 209 N N 3.771 122.585 118.700 0.189 0.000 2.971 209 N HA 0.195 4.935 4.740 -0.000 0.000 0.294 209 N C -0.996 174.709 175.510 0.326 0.000 1.210 209 N CA 0.328 53.568 53.050 0.316 0.000 1.157 209 N CB -1.064 37.566 38.487 0.237 0.000 1.450 209 N HN 0.311 nan 8.380 nan 0.000 0.527 210 L N 1.962 123.422 121.223 0.396 0.000 2.643 210 L HA 0.543 4.883 4.340 -0.000 0.000 0.256 210 L C -1.866 175.142 176.870 0.231 0.000 0.931 210 L CA -0.907 54.034 54.840 0.169 0.000 0.895 210 L CB 0.972 43.076 42.059 0.074 0.000 1.430 210 L HN 0.178 nan 8.230 nan 0.000 0.419 211 F N 1.392 121.296 119.950 -0.077 0.000 2.626 211 F HA 0.900 5.427 4.527 -0.000 0.000 0.311 211 F C -0.975 174.771 175.800 -0.089 0.000 1.088 211 F CA -0.577 57.365 58.000 -0.096 0.000 0.949 211 F CB 1.799 40.669 39.000 -0.216 0.000 1.322 211 F HN 0.441 nan 8.300 nan 0.000 0.461 212 S N 2.206 117.946 115.700 0.068 0.000 2.536 212 S HA 0.846 5.316 4.470 -0.000 0.000 0.287 212 S C -1.522 173.160 174.600 0.137 0.000 1.101 212 S CA -0.807 57.349 58.200 -0.074 0.000 0.950 212 S CB 1.759 64.771 63.200 -0.312 0.000 1.056 212 S HN 0.857 nan 8.310 nan 0.000 0.481 213 L N 2.165 123.451 121.223 0.104 0.000 2.333 213 L HA 0.570 4.909 4.340 -0.000 0.000 0.280 213 L C -0.293 176.713 176.870 0.226 0.000 1.004 213 L CA -0.442 54.499 54.840 0.168 0.000 0.820 213 L CB 1.969 44.116 42.059 0.146 0.000 1.247 213 L HN 0.790 nan 8.230 nan 0.000 0.416 214 Q N 4.723 124.638 119.800 0.192 0.000 2.413 214 Q HA 0.501 4.841 4.340 -0.000 0.000 0.258 214 Q C -1.639 174.311 176.000 -0.083 0.000 1.037 214 Q CA -0.535 55.344 55.803 0.127 0.000 0.764 214 Q CB 1.243 30.009 28.738 0.047 0.000 1.217 214 Q HN 0.620 nan 8.270 nan 0.000 0.490 215 L N 3.444 124.560 121.223 -0.178 0.000 2.275 215 L HA 0.495 4.835 4.340 -0.000 0.000 0.288 215 L C -0.704 175.977 176.870 -0.315 0.000 1.046 215 L CA -0.894 53.637 54.840 -0.516 0.000 0.805 215 L CB 1.379 43.030 42.059 -0.680 0.000 1.193 215 L HN 0.682 nan 8.230 nan 0.000 0.426 216 c N 3.174 121.620 118.600 -0.257 0.000 2.239 216 c HA 0.507 5.076 4.570 -0.000 0.000 0.323 216 c C 1.058 175.173 174.090 0.042 0.000 1.205 216 c CA -0.964 55.326 56.329 -0.065 0.000 1.584 216 c CB 0.106 42.591 42.510 -0.042 0.000 2.201 216 c HN 0.924 nan 8.230 nan 0.000 0.475 217 G N 1.833 110.650 108.800 0.028 0.000 2.432 217 G HA2 0.453 4.412 3.960 -0.000 0.000 0.257 217 G HA3 0.453 4.412 3.960 -0.000 0.000 0.257 217 G C 0.799 175.636 174.900 -0.106 0.000 1.238 217 G CA 0.220 45.334 45.100 0.024 0.000 0.838 217 G HN 0.965 nan 8.290 nan 0.000 0.547 218 A N 1.041 123.717 122.820 -0.239 0.000 2.067 218 A HA 0.407 4.727 4.320 -0.000 0.000 0.217 218 A C 2.185 179.400 177.584 -0.616 0.000 1.156 218 A CA 1.604 53.310 52.037 -0.553 0.000 0.683 218 A CB -0.457 17.983 19.000 -0.933 0.000 0.808 218 A HN 2.296 nan 8.150 nan 0.000 0.455 219 G N -2.296 106.320 108.800 -0.307 0.000 2.176 219 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.253 219 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.253 219 G C 0.127 175.135 174.900 0.180 0.000 0.979 219 G CA 0.534 45.619 45.100 -0.026 0.000 0.641 219 G HN 1.489 nan 8.290 nan 0.000 0.530 220 F N -2.339 117.658 119.950 0.079 0.000 2.711 220 F HA 0.795 5.322 4.527 -0.000 0.000 0.313 220 F C -2.991 172.818 175.800 0.015 0.000 1.141 220 F CA -3.021 55.009 58.000 0.049 0.000 0.941 220 F CB 0.238 39.262 39.000 0.040 0.000 1.349 220 F HN -0.072 nan 8.300 nan 0.000 0.464 221 P HA 0.327 nan 4.420 nan 0.000 0.271 221 P C -1.101 176.276 177.300 0.127 0.000 1.216 221 P CA 0.134 63.286 63.100 0.087 0.000 0.771 221 P CB 0.666 32.404 31.700 0.063 0.000 0.864 222 L N 3.620 124.863 121.223 0.032 0.000 2.305 222 L HA 0.375 4.714 4.340 -0.000 0.000 0.284 222 L C 0.822 177.707 176.870 0.025 0.000 1.013 222 L CA -0.948 53.917 54.840 0.041 0.000 0.819 222 L CB 1.227 43.276 42.059 -0.018 0.000 1.227 222 L HN 0.416 nan 8.230 nan 0.000 0.417 223 N N 1.571 120.293 118.700 0.036 0.000 2.322 223 N HA -0.016 4.724 4.740 -0.000 0.000 0.270 223 N C 0.677 176.188 175.510 0.003 0.000 1.286 223 N CA -0.420 52.638 53.050 0.013 0.000 0.948 223 N CB 0.370 38.865 38.487 0.013 0.000 1.164 223 N HN 0.619 nan 8.380 nan 0.000 0.551 224 Q N -0.839 118.955 119.800 -0.010 0.000 2.112 224 Q HA -0.230 4.110 4.340 -0.000 0.000 0.206 224 Q C 1.381 177.378 176.000 -0.006 0.000 0.987 224 Q CA 2.461 58.254 55.803 -0.017 0.000 0.858 224 Q CB -0.202 28.517 28.738 -0.031 0.000 0.905 224 Q HN 0.820 nan 8.270 nan 0.000 0.420 225 S N -0.890 114.810 115.700 -0.000 0.000 2.425 225 S HA -0.047 4.423 4.470 -0.000 0.000 0.225 225 S C 1.528 176.139 174.600 0.018 0.000 1.024 225 S CA 0.649 58.852 58.200 0.005 0.000 0.951 225 S CB -0.100 63.102 63.200 0.002 0.000 0.796 225 S HN 0.416 nan 8.310 nan 0.000 0.498 226 E N 0.917 121.131 120.200 0.024 0.000 2.072 226 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 226 E C 2.074 178.691 176.600 0.030 0.000 0.985 226 E CA 1.139 57.561 56.400 0.036 0.000 0.801 226 E CB -0.334 29.401 29.700 0.058 0.000 0.750 226 E HN 0.384 nan 8.360 nan 0.000 0.452 227 V N 1.234 121.160 119.914 0.021 0.000 2.809 227 V HA -0.143 3.977 4.120 -0.000 0.000 0.256 227 V C 1.780 177.899 176.094 0.041 0.000 1.080 227 V CA 1.124 63.433 62.300 0.016 0.000 1.102 227 V CB -0.162 31.664 31.823 0.004 0.000 0.705 227 V HN 0.232 nan 8.190 nan 0.000 0.475 228 L N -0.184 121.069 121.223 0.050 0.000 2.313 228 L HA 0.134 4.474 4.340 -0.000 0.000 0.214 228 L C 2.366 179.270 176.870 0.057 0.000 1.119 228 L CA 1.165 56.050 54.840 0.075 0.000 0.809 228 L CB -0.480 41.614 42.059 0.058 0.000 0.933 228 L HN 0.389 nan 8.230 nan 0.000 0.449 229 A N -1.554 121.287 122.820 0.036 0.000 2.303 229 A HA 0.110 4.430 4.320 -0.000 0.000 0.217 229 A C 1.157 178.752 177.584 0.018 0.000 1.205 229 A CA 0.001 52.054 52.037 0.027 0.000 0.875 229 A CB 0.143 19.158 19.000 0.025 0.000 0.910 229 A HN 0.199 nan 8.150 nan 0.000 0.501 230 S N 0.178 115.887 115.700 0.016 0.000 2.562 230 S HA 0.451 4.921 4.470 -0.000 0.000 0.275 230 S C -0.123 174.471 174.600 -0.010 0.000 1.281 230 S CA -0.378 57.826 58.200 0.007 0.000 1.045 230 S CB 0.810 64.015 63.200 0.008 0.000 0.962 230 S HN 0.211 nan 8.310 nan 0.000 0.503 231 V N 5.192 125.099 119.914 -0.012 0.000 2.470 231 V HA 0.310 4.430 4.120 -0.000 0.000 0.276 231 V C 1.489 177.580 176.094 -0.005 0.000 1.040 231 V CA 0.488 62.775 62.300 -0.023 0.000 1.008 231 V CB 0.782 32.590 31.823 -0.025 0.000 0.990 231 V HN 1.102 nan 8.190 nan 0.000 0.477 232 G N 2.828 111.634 108.800 0.009 0.000 2.986 232 G HA2 0.562 4.522 3.960 -0.000 0.000 0.213 232 G HA3 0.562 4.522 3.960 -0.000 0.000 0.213 232 G C 0.536 175.476 174.900 0.067 0.000 1.156 232 G CA 0.581 45.756 45.100 0.126 0.000 0.763 232 G HN 1.257 nan 8.290 nan 0.000 0.547 233 G N -1.069 107.721 108.800 -0.018 0.000 2.339 233 G HA2 0.384 4.344 3.960 -0.000 0.000 0.275 233 G HA3 0.384 4.344 3.960 -0.000 0.000 0.275 233 G C -1.376 173.496 174.900 -0.046 0.000 1.323 233 G CA -0.139 44.919 45.100 -0.070 0.000 0.927 233 G HN 0.609 nan 8.290 nan 0.000 0.486 234 S N -0.288 115.392 115.700 -0.033 0.000 2.547 234 S HA 0.701 5.171 4.470 -0.000 0.000 0.281 234 S C -0.503 174.126 174.600 0.048 0.000 1.118 234 S CA -0.446 57.761 58.200 0.011 0.000 0.947 234 S CB 1.678 64.892 63.200 0.023 0.000 1.053 234 S HN 0.850 nan 8.310 nan 0.000 0.482 235 M N 4.735 124.366 119.600 0.051 0.000 2.046 235 M HA 0.490 4.970 4.480 -0.000 0.000 0.309 235 M C -1.787 174.563 176.300 0.084 0.000 0.935 235 M CA -0.667 54.674 55.300 0.069 0.000 0.915 235 M CB 0.253 32.861 32.600 0.014 0.000 1.474 235 M HN 0.447 nan 8.290 nan 0.000 0.415 236 I N 6.832 127.464 120.570 0.102 0.000 2.297 236 I HA 0.302 4.472 4.170 -0.000 0.000 0.291 236 I C -0.167 175.963 176.117 0.022 0.000 1.033 236 I CA -0.403 60.901 61.300 0.007 0.000 1.253 236 I CB 0.558 38.516 38.000 -0.070 0.000 1.396 236 I HN 0.729 nan 8.210 nan 0.000 0.476 237 I N 5.491 126.088 120.570 0.045 0.000 2.312 237 I HA 0.363 4.532 4.170 -0.000 0.000 0.291 237 I C 1.150 177.322 176.117 0.091 0.000 1.031 237 I CA 0.012 61.411 61.300 0.164 0.000 1.293 237 I CB 1.066 39.176 38.000 0.184 0.000 1.403 237 I HN 0.874 nan 8.210 nan 0.000 0.484 238 G N 4.021 112.918 108.800 0.162 0.000 2.141 238 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.231 238 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.231 238 G C 0.185 175.085 174.900 -0.000 0.000 0.984 238 G CA -0.221 44.951 45.100 0.121 0.000 0.660 238 G HN 1.148 nan 8.290 nan 0.000 0.525 239 G N -1.254 107.420 108.800 -0.210 0.000 2.489 239 G HA2 0.619 4.579 3.960 -0.000 0.000 0.305 239 G HA3 0.619 4.579 3.960 -0.000 0.000 0.305 239 G C -1.535 173.220 174.900 -0.241 0.000 1.311 239 G CA -0.447 44.480 45.100 -0.288 0.000 0.813 239 G HN 0.778 nan 8.290 nan 0.000 0.480 240 I N 1.147 121.734 120.570 0.028 0.000 2.447 240 I HA 0.315 4.484 4.170 -0.000 0.000 0.287 240 I C -1.337 175.112 176.117 0.554 0.000 1.023 240 I CA -0.664 60.813 61.300 0.295 0.000 1.083 240 I CB 2.196 40.388 38.000 0.321 0.000 1.245 240 I HN 0.364 nan 8.210 nan 0.000 0.434 241 D N 5.589 126.319 120.400 0.549 0.000 2.329 241 D HA 0.203 4.843 4.640 -0.000 0.000 0.232 241 D C 0.882 177.455 176.300 0.454 0.000 1.088 241 D CA -0.213 54.086 54.000 0.498 0.000 0.835 241 D CB 0.892 41.897 40.800 0.340 0.000 1.078 241 D HN 0.592 nan 8.370 nan 0.000 0.495 242 H N 1.432 120.616 119.070 0.190 0.000 2.545 242 H HA -0.088 4.468 4.556 -0.000 0.000 0.282 242 H C 1.798 176.971 175.328 -0.257 0.000 1.020 242 H CA 0.819 56.848 56.048 -0.033 0.000 1.243 242 H CB 0.558 30.286 29.762 -0.056 0.000 1.377 242 H HN 0.351 nan 8.280 nan 0.000 0.581 243 S N 0.682 116.372 115.700 -0.016 0.000 2.522 243 S HA 0.000 4.470 4.470 -0.000 0.000 0.227 243 S C 1.743 176.255 174.600 -0.148 0.000 0.986 243 S CA 0.173 58.319 58.200 -0.091 0.000 0.929 243 S CB -0.274 62.902 63.200 -0.040 0.000 0.769 243 S HN 0.329 nan 8.310 nan 0.000 0.529 244 L N 0.387 121.482 121.223 -0.214 0.000 2.558 244 L HA 0.299 4.638 4.340 -0.000 0.000 0.225 244 L C 0.394 177.149 176.870 -0.191 0.000 1.128 244 L CA -0.142 54.501 54.840 -0.329 0.000 0.868 244 L CB -0.437 41.168 42.059 -0.757 0.000 1.006 244 L HN 0.569 nan 8.230 nan 0.000 0.454 245 Y N -2.415 117.764 120.300 -0.202 0.000 2.655 245 Y HA 0.684 5.234 4.550 -0.000 0.000 0.336 245 Y C -0.362 175.532 175.900 -0.011 0.000 1.154 245 Y CA -1.643 56.427 58.100 -0.050 0.000 1.055 245 Y CB 0.892 39.397 38.460 0.074 0.000 1.295 245 Y HN -0.103 nan 8.280 nan 0.000 0.465 246 T N -0.868 113.764 114.554 0.129 0.000 2.908 246 T HA 0.783 5.133 4.350 -0.000 0.000 0.290 246 T C 0.361 175.162 174.700 0.170 0.000 1.034 246 T CA -0.215 61.905 62.100 0.033 0.000 1.010 246 T CB 1.094 69.984 68.868 0.038 0.000 1.068 246 T HN 2.296 nan 8.240 nan 0.000 0.481 247 G N 1.703 110.564 108.800 0.101 0.000 2.593 247 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.237 247 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.237 247 G C -0.239 174.789 174.900 0.214 0.000 1.312 247 G CA -0.283 44.903 45.100 0.144 0.000 0.896 247 G HN 1.258 nan 8.290 nan 0.000 0.574 248 S N -0.422 115.383 115.700 0.174 0.000 2.565 248 S HA 0.660 5.130 4.470 -0.000 0.000 0.290 248 S C 0.426 175.010 174.600 -0.026 0.000 1.150 248 S CA -0.586 57.654 58.200 0.067 0.000 1.058 248 S CB 1.419 64.581 63.200 -0.063 0.000 1.032 248 S HN 0.640 nan 8.310 nan 0.000 0.510 249 L N 2.275 123.353 121.223 -0.242 0.000 2.319 249 L HA 0.346 4.686 4.340 -0.000 0.000 0.280 249 L C -1.045 175.460 176.870 -0.608 0.000 1.099 249 L CA -0.207 54.355 54.840 -0.463 0.000 0.828 249 L CB 0.408 42.093 42.059 -0.622 0.000 1.150 249 L HN 0.637 nan 8.230 nan 0.000 0.442 250 W N 2.790 123.691 121.300 -0.665 0.000 2.529 250 W HA 0.456 5.116 4.660 -0.000 0.000 0.321 250 W C -0.666 175.272 176.519 -0.969 0.000 1.047 250 W CA -0.278 56.530 57.345 -0.894 0.000 1.216 250 W CB 0.990 29.584 29.460 -1.443 0.000 1.357 250 W HN 0.204 nan 8.180 nan 0.000 0.489 251 Y N 1.499 121.613 120.300 -0.310 0.000 2.360 251 Y HA 0.540 5.090 4.550 -0.000 0.000 0.337 251 Y C 0.570 176.628 175.900 0.264 0.000 1.039 251 Y CA -0.817 57.257 58.100 -0.042 0.000 1.109 251 Y CB 2.070 40.485 38.460 -0.075 0.000 1.201 251 Y HN 0.172 nan 8.280 nan 0.000 0.458 252 T N 4.459 119.328 114.554 0.525 0.000 2.863 252 T HA 0.499 4.849 4.350 -0.000 0.000 0.285 252 T C -2.885 171.991 174.700 0.294 0.000 1.009 252 T CA -2.639 59.743 62.100 0.471 0.000 0.989 252 T CB 1.150 70.269 68.868 0.419 0.000 1.004 252 T HN 0.248 nan 8.240 nan 0.000 0.455 253 P HA 0.250 nan 4.420 nan 0.000 0.268 253 P C -0.532 176.871 177.300 0.173 0.000 1.205 253 P CA -0.115 63.085 63.100 0.167 0.000 0.771 253 P CB 0.300 32.081 31.700 0.135 0.000 0.858 254 I N 3.969 124.642 120.570 0.170 0.000 2.436 254 I HA 0.112 4.282 4.170 -0.000 0.000 0.289 254 I C 1.956 178.169 176.117 0.161 0.000 1.083 254 I CA 0.068 61.493 61.300 0.208 0.000 1.372 254 I CB 0.521 38.674 38.000 0.254 0.000 1.408 254 I HN 0.457 nan 8.210 nan 0.000 0.516 255 R N 5.866 126.474 120.500 0.179 0.000 2.081 255 R HA -0.005 4.335 4.340 -0.000 0.000 0.235 255 R C 0.780 177.142 176.300 0.102 0.000 1.131 255 R CA 1.286 57.471 56.100 0.143 0.000 0.960 255 R CB 0.288 30.692 30.300 0.174 0.000 0.856 255 R HN 0.615 nan 8.270 nan 0.000 0.436 256 R N 0.046 120.636 120.500 0.149 0.000 2.566 256 R HA 0.104 4.444 4.340 -0.000 0.000 0.271 256 R C -1.599 174.773 176.300 0.121 0.000 1.071 256 R CA -0.485 55.645 56.100 0.049 0.000 0.915 256 R CB 1.600 31.849 30.300 -0.085 0.000 1.228 256 R HN 0.080 nan 8.270 nan 0.000 0.449 257 E N 5.084 125.194 120.200 -0.149 0.000 1.856 257 E HA 0.084 4.434 4.350 -0.000 0.000 0.263 257 E C -0.250 176.246 176.600 -0.172 0.000 1.137 257 E CA -0.054 56.012 56.400 -0.556 0.000 1.007 257 E CB 0.270 29.388 29.700 -0.971 0.000 1.117 257 E HN 0.497 nan 8.360 nan 0.000 0.438 258 W N 1.718 122.955 121.300 -0.105 0.000 4.502 258 W HA 0.168 4.828 4.660 -0.000 0.000 0.167 258 W C -0.336 176.161 176.519 -0.037 0.000 3.449 258 W CA -0.264 57.050 57.345 -0.050 0.000 1.214 258 W CB -0.500 28.909 29.460 -0.086 0.000 2.088 258 W HN 0.039 nan 8.180 nan 0.000 0.386 259 Y N 0.653 120.783 120.300 -0.285 0.000 2.282 259 Y HA 0.324 4.873 4.550 -0.000 0.000 0.335 259 Y C -0.113 175.741 175.900 -0.076 0.000 1.335 259 Y CA -0.374 57.553 58.100 -0.290 0.000 1.529 259 Y CB 0.038 38.198 38.460 -0.501 0.000 1.429 259 Y HN -0.161 nan 8.280 nan 0.000 0.563 260 Y N 0.899 121.414 120.300 0.358 0.000 2.636 260 Y HA 0.121 4.671 4.550 -0.000 0.000 0.341 260 Y C 0.341 176.404 175.900 0.271 0.000 1.169 260 Y CA -0.354 57.967 58.100 0.368 0.000 1.498 260 Y CB -0.221 38.479 38.460 0.400 0.000 1.362 260 Y HN 0.410 nan 8.280 nan 0.000 0.494 261 E N 3.093 123.511 120.200 0.364 0.000 2.259 261 E HA 0.487 4.837 4.350 -0.000 0.000 0.281 261 E C -0.819 175.938 176.600 0.261 0.000 1.027 261 E CA -0.602 55.977 56.400 0.297 0.000 0.838 261 E CB 0.881 30.841 29.700 0.433 0.000 1.066 261 E HN 0.433 nan 8.360 nan 0.000 0.401 262 V N 1.559 121.591 119.914 0.197 0.000 3.158 262 V HA 0.638 4.757 4.120 -0.000 0.000 0.311 262 V C -0.541 175.626 176.094 0.121 0.000 1.181 262 V CA -1.003 61.393 62.300 0.160 0.000 1.054 262 V CB 1.697 33.607 31.823 0.144 0.000 1.085 262 V HN 0.625 nan 8.190 nan 0.000 0.446 263 I N 1.841 122.465 120.570 0.090 0.000 2.418 263 I HA 0.481 4.651 4.170 -0.000 0.000 0.287 263 I C -0.709 175.422 176.117 0.023 0.000 1.008 263 I CA -0.425 60.921 61.300 0.077 0.000 1.104 263 I CB 1.818 39.873 38.000 0.091 0.000 1.264 263 I HN 0.501 nan 8.210 nan 0.000 0.438 264 I N 6.728 127.318 120.570 0.034 0.000 2.342 264 I HA 0.112 4.281 4.170 -0.000 0.000 0.291 264 I C 1.142 177.307 176.117 0.081 0.000 1.010 264 I CA -0.242 61.052 61.300 -0.010 0.000 1.308 264 I CB 1.597 39.575 38.000 -0.036 0.000 1.400 264 I HN 0.499 nan 8.210 nan 0.000 0.488 265 V N 2.883 122.816 119.914 0.032 0.000 3.661 265 V HA 0.395 4.515 4.120 -0.000 0.000 0.271 265 V C 0.511 176.640 176.094 0.058 0.000 1.315 265 V CA 0.060 62.401 62.300 0.068 0.000 1.072 265 V CB -0.076 31.758 31.823 0.018 0.000 0.830 265 V HN 0.877 nan 8.190 nan 0.000 0.443 266 R N -0.295 120.184 120.500 -0.036 0.000 2.604 266 R HA 0.664 5.004 4.340 -0.000 0.000 0.261 266 R C -2.487 173.652 176.300 -0.269 0.000 1.080 266 R CA -0.368 55.628 56.100 -0.173 0.000 0.917 266 R CB 2.599 32.556 30.300 -0.573 0.000 1.252 266 R HN 0.055 nan 8.270 nan 0.000 0.456 267 V N 2.914 122.616 119.914 -0.353 0.000 2.638 267 V HA 0.484 4.604 4.120 -0.000 0.000 0.306 267 V C -0.768 175.235 176.094 -0.152 0.000 1.052 267 V CA -0.725 61.371 62.300 -0.340 0.000 0.885 267 V CB 1.971 33.406 31.823 -0.646 0.000 0.999 267 V HN 0.787 nan 8.190 nan 0.000 0.424 268 E N 4.431 124.593 120.200 -0.064 0.000 2.288 268 E HA 0.610 4.959 4.350 -0.000 0.000 0.268 268 E C -1.500 175.094 176.600 -0.011 0.000 0.885 268 E CA -0.884 55.502 56.400 -0.023 0.000 0.767 268 E CB 2.797 32.517 29.700 0.033 0.000 1.220 268 E HN 0.363 nan 8.360 nan 0.000 0.427 269 I N 3.036 123.607 120.570 0.002 0.000 2.382 269 I HA 0.192 4.362 4.170 -0.000 0.000 0.285 269 I C -0.183 175.963 176.117 0.048 0.000 1.007 269 I CA -0.741 60.576 61.300 0.029 0.000 1.142 269 I CB 0.689 38.701 38.000 0.020 0.000 1.289 269 I HN 0.576 nan 8.210 nan 0.000 0.453 270 N N 5.168 123.913 118.700 0.075 0.000 2.727 270 N HA -0.210 4.529 4.740 -0.000 0.000 0.249 270 N C 1.241 176.778 175.510 0.046 0.000 1.048 270 N CA 1.341 54.433 53.050 0.071 0.000 0.714 270 N CB -0.872 37.661 38.487 0.076 0.000 0.959 270 N HN 1.115 nan 8.380 nan 0.000 0.544 271 G N -1.023 107.801 108.800 0.039 0.000 2.212 271 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.266 271 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.266 271 G C -0.052 174.852 174.900 0.007 0.000 0.978 271 G CA 0.743 45.859 45.100 0.027 0.000 0.632 271 G HN 0.698 nan 8.290 nan 0.000 0.537 272 Q N 0.982 120.785 119.800 0.005 0.000 2.294 272 Q HA 0.423 4.762 4.340 -0.000 0.000 0.257 272 Q C -0.393 175.594 176.000 -0.022 0.000 0.955 272 Q CA -0.644 55.154 55.803 -0.009 0.000 0.936 272 Q CB 0.579 29.315 28.738 -0.003 0.000 1.188 272 Q HN 0.234 nan 8.270 nan 0.000 0.420 273 D N 3.702 124.079 120.400 -0.039 0.000 2.487 273 D HA -0.101 4.538 4.640 -0.000 0.000 0.243 273 D C 0.637 176.926 176.300 -0.019 0.000 1.154 273 D CA 0.049 54.018 54.000 -0.052 0.000 0.876 273 D CB 0.897 41.654 40.800 -0.070 0.000 1.161 273 D HN 0.626 nan 8.370 nan 0.000 0.478 274 L N 4.415 125.640 121.223 0.002 0.000 2.362 274 L HA -0.008 4.332 4.340 -0.000 0.000 0.219 274 L C 1.478 178.384 176.870 0.060 0.000 1.134 274 L CA 1.091 55.954 54.840 0.038 0.000 0.807 274 L CB -0.747 41.351 42.059 0.065 0.000 0.927 274 L HN 0.799 nan 8.230 nan 0.000 0.447 275 K N -0.223 120.211 120.400 0.057 0.000 3.077 275 K HA -0.245 4.075 4.320 -0.000 0.000 0.264 275 K C -0.342 176.259 176.600 0.001 0.000 1.008 275 K CA 0.604 56.904 56.287 0.022 0.000 0.740 275 K CB -1.069 31.424 32.500 -0.011 0.000 1.273 275 K HN 0.422 nan 8.250 nan 0.000 0.477 276 M N 0.568 120.175 119.600 0.011 0.000 2.444 276 M HA 0.157 4.636 4.480 -0.000 0.000 0.319 276 M C 0.308 176.442 176.300 -0.277 0.000 1.183 276 M CA -0.774 54.439 55.300 -0.146 0.000 1.032 276 M CB 0.793 33.268 32.600 -0.208 0.000 1.569 276 M HN 0.087 nan 8.290 nan 0.000 0.468 277 D N 1.261 121.504 120.400 -0.261 0.000 2.487 277 D HA -0.024 4.616 4.640 -0.000 0.000 0.243 277 D C 1.054 177.105 176.300 -0.415 0.000 1.154 277 D CA -0.138 53.720 54.000 -0.237 0.000 0.876 277 D CB 0.965 41.663 40.800 -0.170 0.000 1.161 277 D HN 0.852 nan 8.370 nan 0.000 0.478 278 c N 3.587 121.999 118.600 -0.313 0.000 2.413 278 c HA -0.020 4.550 4.570 -0.000 0.000 0.292 278 c C 2.158 176.120 174.090 -0.213 0.000 1.435 278 c CA 0.053 56.188 56.329 -0.324 0.000 1.791 278 c CB -0.848 41.660 42.510 -0.003 0.000 1.784 278 c HN 0.700 nan 8.230 nan 0.000 0.548 279 K N 0.858 121.169 120.400 -0.148 0.000 2.288 279 K HA -0.081 4.239 4.320 -0.000 0.000 0.201 279 K C 2.000 178.574 176.600 -0.043 0.000 1.048 279 K CA 1.076 57.350 56.287 -0.022 0.000 0.956 279 K CB -0.129 32.387 32.500 0.026 0.000 0.746 279 K HN 0.464 nan 8.250 nan 0.000 0.461 280 E N -0.040 120.037 120.200 -0.205 0.000 2.204 280 E HA -0.181 4.168 4.350 -0.000 0.000 0.194 280 E C 1.588 178.184 176.600 -0.006 0.000 0.989 280 E CA 1.160 57.472 56.400 -0.147 0.000 0.824 280 E CB -0.201 29.356 29.700 -0.239 0.000 0.756 280 E HN 0.561 nan 8.360 nan 0.000 0.477 281 Y N 0.572 120.897 120.300 0.042 0.000 2.509 281 Y HA -0.004 4.546 4.550 -0.000 0.000 0.293 281 Y C 1.357 177.278 175.900 0.035 0.000 1.133 281 Y CA 0.217 58.334 58.100 0.028 0.000 1.283 281 Y CB 0.233 38.695 38.460 0.003 0.000 1.001 281 Y HN 0.003 nan 8.280 nan 0.000 0.555 282 N N -0.983 117.829 118.700 0.187 0.000 2.291 282 N HA -0.015 4.725 4.740 -0.000 0.000 0.244 282 N C -1.153 174.429 175.510 0.120 0.000 1.216 282 N CA -0.075 53.064 53.050 0.148 0.000 0.879 282 N CB 0.309 38.898 38.487 0.169 0.000 1.167 282 N HN 0.185 nan 8.380 nan 0.000 0.515 283 Y N 3.038 123.288 120.300 -0.083 0.000 2.425 283 Y HA 0.158 4.708 4.550 -0.000 0.000 0.347 283 Y C 0.604 176.367 175.900 -0.228 0.000 0.976 283 Y CA -1.158 56.764 58.100 -0.298 0.000 1.190 283 Y CB 0.485 38.752 38.460 -0.320 0.000 1.136 283 Y HN 0.001 nan 8.280 nan 0.000 0.517 284 D N 3.723 123.677 120.400 -0.743 0.000 2.340 284 D HA 0.109 4.749 4.640 -0.000 0.000 0.217 284 D C -0.595 175.715 176.300 0.016 0.000 1.081 284 D CA 0.068 53.765 54.000 -0.505 0.000 0.842 284 D CB 0.018 40.558 40.800 -0.434 0.000 0.934 284 D HN 0.615 nan 8.370 nan 0.000 0.511 285 K N -2.486 117.894 120.400 -0.033 0.000 2.736 285 K HA 0.524 4.843 4.320 -0.000 0.000 0.290 285 K C -1.645 174.941 176.600 -0.024 0.000 1.033 285 K CA -0.847 55.471 56.287 0.052 0.000 0.852 285 K CB 0.784 33.311 32.500 0.045 0.000 1.494 285 K HN -0.177 nan 8.250 nan 0.000 0.378 286 S N 1.088 116.799 115.700 0.019 0.000 2.532 286 S HA 0.691 5.161 4.470 -0.000 0.000 0.299 286 S C -0.506 174.095 174.600 0.002 0.000 1.105 286 S CA -0.856 57.345 58.200 0.001 0.000 1.018 286 S CB 0.599 63.823 63.200 0.041 0.000 1.021 286 S HN 0.579 nan 8.310 nan 0.000 0.483 287 I N -0.806 119.746 120.570 -0.029 0.000 3.042 287 I HA 0.792 4.961 4.170 -0.000 0.000 0.310 287 I C -1.304 174.878 176.117 0.108 0.000 1.117 287 I CA -1.306 60.012 61.300 0.030 0.000 1.003 287 I CB 1.860 39.798 38.000 -0.103 0.000 1.228 287 I HN 0.254 nan 8.210 nan 0.000 0.443 288 V N 2.594 122.641 119.914 0.221 0.000 2.350 288 V HA 0.400 4.520 4.120 -0.000 0.000 0.276 288 V C -0.947 175.316 176.094 0.282 0.000 1.028 288 V CA 0.076 62.525 62.300 0.247 0.000 0.860 288 V CB 0.936 32.911 31.823 0.253 0.000 0.990 288 V HN 0.752 nan 8.190 nan 0.000 0.453 289 D N 2.891 123.411 120.400 0.199 0.000 2.402 289 D HA 0.229 4.869 4.640 -0.000 0.000 0.252 289 D C 1.037 177.414 176.300 0.128 0.000 1.294 289 D CA -0.115 53.984 54.000 0.165 0.000 0.948 289 D CB 1.895 42.765 40.800 0.116 0.000 1.202 289 D HN 0.465 nan 8.370 nan 0.000 0.561 290 S N 1.343 117.108 115.700 0.110 0.000 2.515 290 S HA 0.017 4.487 4.470 -0.000 0.000 0.231 290 S C 1.748 176.387 174.600 0.065 0.000 0.987 290 S CA 0.532 58.782 58.200 0.084 0.000 0.936 290 S CB 0.090 63.311 63.200 0.036 0.000 0.766 290 S HN 0.402 nan 8.310 nan 0.000 0.528 291 G N 0.337 109.164 108.800 0.045 0.000 3.141 291 G HA2 0.347 4.307 3.960 -0.000 0.000 0.218 291 G HA3 0.347 4.307 3.960 -0.000 0.000 0.218 291 G C -0.049 174.864 174.900 0.022 0.000 1.170 291 G CA -0.096 45.008 45.100 0.006 0.000 0.769 291 G HN 0.466 nan 8.290 nan 0.000 0.546 292 T N -0.349 114.235 114.554 0.050 0.000 2.881 292 T HA 0.352 4.702 4.350 -0.000 0.000 0.290 292 T C 1.167 175.902 174.700 0.057 0.000 1.000 292 T CA -0.414 61.713 62.100 0.045 0.000 0.978 292 T CB 2.074 70.965 68.868 0.039 0.000 0.997 292 T HN -0.044 nan 8.240 nan 0.000 0.443 293 T N 3.015 117.598 114.554 0.049 0.000 2.614 293 T HA -0.037 4.313 4.350 -0.000 0.000 0.263 293 T C 1.119 175.849 174.700 0.051 0.000 1.055 293 T CA 1.084 63.219 62.100 0.058 0.000 1.162 293 T CB -0.157 68.738 68.868 0.044 0.000 0.863 293 T HN 0.449 nan 8.240 nan 0.000 0.414 294 N N 1.360 120.073 118.700 0.022 0.000 2.424 294 N HA 0.308 5.048 4.740 -0.000 0.000 0.257 294 N C -0.630 174.882 175.510 0.003 0.000 1.250 294 N CA -0.638 52.411 53.050 -0.001 0.000 0.946 294 N CB 0.138 38.600 38.487 -0.040 0.000 1.175 294 N HN 0.104 nan 8.380 nan 0.000 0.477 295 L N 1.194 122.409 121.223 -0.014 0.000 2.315 295 L HA 0.250 4.590 4.340 -0.000 0.000 0.283 295 L C -0.177 176.679 176.870 -0.023 0.000 1.089 295 L CA 0.141 54.976 54.840 -0.007 0.000 0.833 295 L CB -0.188 41.861 42.059 -0.017 0.000 1.170 295 L HN 0.353 nan 8.230 nan 0.000 0.442 296 R N 6.080 126.569 120.500 -0.019 0.000 2.393 296 R HA 0.674 5.014 4.340 -0.000 0.000 0.310 296 R C -1.224 175.072 176.300 -0.007 0.000 0.968 296 R CA -0.744 55.335 56.100 -0.035 0.000 0.867 296 R CB 1.405 31.670 30.300 -0.059 0.000 1.124 296 R HN 0.610 nan 8.270 nan 0.000 0.450 297 L N 3.745 124.988 121.223 0.034 0.000 2.362 297 L HA 0.504 4.844 4.340 -0.000 0.000 0.271 297 L C -2.316 174.605 176.870 0.085 0.000 1.002 297 L CA -2.681 52.215 54.840 0.092 0.000 0.818 297 L CB 2.230 44.408 42.059 0.199 0.000 1.298 297 L HN 0.247 nan 8.230 nan 0.000 0.420 298 P HA -0.058 nan 4.420 nan 0.000 0.265 298 P C 0.345 177.728 177.300 0.138 0.000 1.187 298 P CA 0.187 63.333 63.100 0.077 0.000 0.766 298 P CB 0.635 32.406 31.700 0.118 0.000 0.820 299 K N 4.451 124.917 120.400 0.110 0.000 2.071 299 K HA -0.312 4.008 4.320 -0.000 0.000 0.217 299 K C 1.744 178.456 176.600 0.188 0.000 1.054 299 K CA 2.229 58.602 56.287 0.144 0.000 0.937 299 K CB -0.187 32.373 32.500 0.101 0.000 0.719 299 K HN 0.269 nan 8.250 nan 0.000 0.454 300 K N 0.092 120.575 120.400 0.140 0.000 2.097 300 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 300 K C 1.855 178.523 176.600 0.114 0.000 1.050 300 K CA 1.352 57.700 56.287 0.102 0.000 0.938 300 K CB 0.151 32.681 32.500 0.050 0.000 0.718 300 K HN 0.086 nan 8.250 nan 0.000 0.442 301 V N 0.954 120.962 119.914 0.155 0.000 2.453 301 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 301 V C 1.982 178.175 176.094 0.166 0.000 1.048 301 V CA 1.505 63.913 62.300 0.181 0.000 1.049 301 V CB -0.613 31.359 31.823 0.249 0.000 0.672 301 V HN 0.313 nan 8.190 nan 0.000 0.457 302 F N 1.649 121.637 119.950 0.064 0.000 2.095 302 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 302 F C 2.363 178.199 175.800 0.060 0.000 1.104 302 F CA 2.115 60.152 58.000 0.061 0.000 1.232 302 F CB -0.234 38.802 39.000 0.060 0.000 0.987 302 F HN 0.219 nan 8.300 nan 0.000 0.475 303 E N 0.207 120.442 120.200 0.057 0.000 2.077 303 E HA -0.196 4.153 4.350 -0.000 0.000 0.193 303 E C 2.360 178.882 176.600 -0.130 0.000 0.989 303 E CA 1.086 57.447 56.400 -0.064 0.000 0.800 303 E CB -0.457 29.280 29.700 0.061 0.000 0.746 303 E HN 0.513 nan 8.360 nan 0.000 0.452 304 A N 1.395 124.180 122.820 -0.059 0.000 1.929 304 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 304 A C 2.367 179.895 177.584 -0.093 0.000 1.176 304 A CA 1.398 53.401 52.037 -0.056 0.000 0.628 304 A CB -0.462 18.540 19.000 0.004 0.000 0.816 304 A HN 0.274 nan 8.150 nan 0.000 0.444 305 A N -0.508 122.250 122.820 -0.103 0.000 1.930 305 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 305 A C 2.176 179.655 177.584 -0.174 0.000 1.175 305 A CA 1.659 53.631 52.037 -0.108 0.000 0.627 305 A CB -0.809 18.145 19.000 -0.076 0.000 0.815 305 A HN 0.357 nan 8.150 nan 0.000 0.443 306 V N 0.296 120.011 119.914 -0.330 0.000 2.427 306 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 306 V C 2.387 178.232 176.094 -0.415 0.000 1.051 306 V CA 2.267 64.322 62.300 -0.409 0.000 1.048 306 V CB -0.681 30.777 31.823 -0.608 0.000 0.666 306 V HN 0.548 nan 8.190 nan 0.000 0.456 307 K N 0.014 120.232 120.400 -0.303 0.000 2.057 307 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 307 K C 2.494 178.976 176.600 -0.196 0.000 1.049 307 K CA 1.679 57.818 56.287 -0.248 0.000 0.931 307 K CB -0.367 32.035 32.500 -0.162 0.000 0.714 307 K HN 0.399 nan 8.250 nan 0.000 0.440 308 S N 0.971 116.586 115.700 -0.143 0.000 2.387 308 S HA -0.038 4.432 4.470 -0.000 0.000 0.226 308 S C 1.920 176.485 174.600 -0.058 0.000 1.026 308 S CA 0.699 58.850 58.200 -0.083 0.000 0.972 308 S CB -0.135 63.036 63.200 -0.049 0.000 0.814 308 S HN 0.185 nan 8.310 nan 0.000 0.477 309 I N 1.038 121.570 120.570 -0.063 0.000 2.315 309 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 309 I C 2.447 178.571 176.117 0.011 0.000 1.117 309 I CA 1.050 62.388 61.300 0.063 0.000 1.404 309 I CB -0.256 37.860 38.000 0.194 0.000 1.071 309 I HN 0.253 nan 8.210 nan 0.000 0.419 310 K N 1.089 121.316 120.400 -0.288 0.000 2.097 310 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 310 K C 2.292 178.833 176.600 -0.098 0.000 1.050 310 K CA 1.444 57.547 56.287 -0.307 0.000 0.938 310 K CB -0.229 31.922 32.500 -0.581 0.000 0.718 310 K HN 0.288 nan 8.250 nan 0.000 0.442 311 A N 1.482 124.242 122.820 -0.100 0.000 1.930 311 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 311 A C 2.341 179.913 177.584 -0.020 0.000 1.175 311 A CA 1.705 53.707 52.037 -0.057 0.000 0.627 311 A CB -0.553 18.412 19.000 -0.058 0.000 0.815 311 A HN 0.319 nan 8.150 nan 0.000 0.443 312 A N 0.067 122.892 122.820 0.007 0.000 2.014 312 A HA 0.023 4.342 4.320 -0.000 0.000 0.218 312 A C 2.160 179.753 177.584 0.014 0.000 1.163 312 A CA 1.834 53.889 52.037 0.030 0.000 0.652 312 A CB -0.577 18.469 19.000 0.078 0.000 0.808 312 A HN 0.980 nan 8.150 nan 0.000 0.449 313 S N -0.110 115.602 115.700 0.019 0.000 2.572 313 S HA 0.062 4.532 4.470 -0.000 0.000 0.228 313 S C 1.392 175.975 174.600 -0.028 0.000 0.963 313 S CA 0.624 58.785 58.200 -0.065 0.000 0.939 313 S CB -0.480 62.630 63.200 -0.151 0.000 0.804 313 S HN 0.750 nan 8.310 nan 0.000 0.480 314 S N 1.950 117.638 115.700 -0.020 0.000 2.493 314 S HA -0.174 4.296 4.470 -0.000 0.000 0.243 314 S C 1.846 176.406 174.600 -0.067 0.000 0.991 314 S CA 1.371 59.550 58.200 -0.035 0.000 0.957 314 S CB -1.529 61.649 63.200 -0.037 0.000 0.756 314 S HN 0.793 nan 8.310 nan 0.000 0.521 315 T N -1.120 113.389 114.554 -0.075 0.000 3.051 315 T HA 0.107 4.456 4.350 -0.000 0.000 0.269 315 T C 0.344 174.974 174.700 -0.116 0.000 1.127 315 T CA 0.430 62.482 62.100 -0.080 0.000 1.107 315 T CB -0.379 68.450 68.868 -0.065 0.000 0.898 315 T HN 0.616 nan 8.240 nan 0.000 0.517 316 E N 0.696 120.787 120.200 -0.181 0.000 2.256 316 E HA 0.428 4.778 4.350 -0.000 0.000 0.268 316 E C -0.995 175.238 176.600 -0.612 0.000 0.877 316 E CA -1.060 55.124 56.400 -0.359 0.000 0.757 316 E CB 1.471 30.974 29.700 -0.328 0.000 1.183 316 E HN 0.003 nan 8.360 nan 0.000 0.418 317 K N 2.567 122.628 120.400 -0.566 0.000 2.183 317 K HA 0.471 4.790 4.320 -0.000 0.000 0.274 317 K C -0.804 175.429 176.600 -0.611 0.000 1.009 317 K CA -0.313 55.719 56.287 -0.425 0.000 0.888 317 K CB 0.678 33.080 32.500 -0.164 0.000 1.078 317 K HN 0.378 nan 8.250 nan 0.000 0.459 318 F N 3.200 123.237 119.950 0.144 0.000 2.532 318 F HA 0.342 4.869 4.527 -0.000 0.000 0.321 318 F C -1.494 174.398 175.800 0.153 0.000 1.089 318 F CA -2.108 55.895 58.000 0.004 0.000 0.926 318 F CB 1.438 40.258 39.000 -0.299 0.000 1.168 318 F HN 0.380 nan 8.300 nan 0.000 0.459 319 P HA -0.007 nan 4.420 nan 0.000 0.268 319 P C -0.104 177.394 177.300 0.330 0.000 1.208 319 P CA -0.043 63.192 63.100 0.225 0.000 0.777 319 P CB 1.135 32.915 31.700 0.135 0.000 0.875 320 D N 2.289 122.869 120.400 0.300 0.000 2.190 320 D HA -0.135 4.505 4.640 -0.000 0.000 0.200 320 D C 2.128 178.605 176.300 0.295 0.000 0.992 320 D CA 1.928 56.132 54.000 0.340 0.000 0.854 320 D CB -0.792 40.143 40.800 0.225 0.000 0.936 320 D HN 0.669 nan 8.370 nan 0.000 0.462 321 G N 0.149 109.077 108.800 0.213 0.000 2.448 321 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 321 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 321 G C 1.413 176.410 174.900 0.162 0.000 1.127 321 G CA 0.270 45.470 45.100 0.167 0.000 0.766 321 G HN 0.250 nan 8.290 nan 0.000 0.552 322 F N 0.442 120.385 119.950 -0.011 0.000 2.113 322 F HA 0.005 4.532 4.527 -0.000 0.000 0.297 322 F C 2.198 177.898 175.800 -0.166 0.000 1.103 322 F CA 1.080 58.971 58.000 -0.182 0.000 1.248 322 F CB -0.376 38.359 39.000 -0.441 0.000 0.999 322 F HN 0.225 nan 8.300 nan 0.000 0.475 323 W N 0.506 121.762 121.300 -0.072 0.000 2.525 323 W HA 0.000 4.660 4.660 -0.000 0.000 0.259 323 W C 1.729 178.331 176.519 0.138 0.000 1.253 323 W CA 0.375 57.598 57.345 -0.203 0.000 1.262 323 W CB -0.453 28.962 29.460 -0.075 0.000 1.122 323 W HN -0.002 nan 8.180 nan 0.000 0.607 324 L N 0.362 121.765 121.223 0.299 0.000 2.591 324 L HA 0.267 4.607 4.340 -0.000 0.000 0.228 324 L C 1.906 178.887 176.870 0.184 0.000 1.133 324 L CA 0.612 55.613 54.840 0.268 0.000 0.880 324 L CB -0.928 41.245 42.059 0.191 0.000 1.033 324 L HN 0.230 nan 8.230 nan 0.000 0.450 325 G N 0.502 109.393 108.800 0.151 0.000 2.168 325 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.257 325 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.257 325 G C 0.719 175.651 174.900 0.054 0.000 0.997 325 G CA 0.755 45.906 45.100 0.084 0.000 0.708 325 G HN 0.536 nan 8.290 nan 0.000 0.520 326 E N -0.604 119.635 120.200 0.065 0.000 2.290 326 E HA 0.081 4.431 4.350 -0.000 0.000 0.197 326 E C 1.319 177.959 176.600 0.067 0.000 0.948 326 E CA 0.774 57.212 56.400 0.063 0.000 0.895 326 E CB 0.144 29.884 29.700 0.068 0.000 0.865 326 E HN 0.849 nan 8.360 nan 0.000 0.486 327 Q N 1.390 121.243 119.800 0.088 0.000 2.345 327 Q HA 0.461 4.800 4.340 -0.000 0.000 0.268 327 Q C -0.494 175.591 176.000 0.142 0.000 1.054 327 Q CA -1.169 54.691 55.803 0.095 0.000 0.835 327 Q CB 1.601 30.391 28.738 0.088 0.000 1.339 327 Q HN -0.054 nan 8.270 nan 0.000 0.447 328 L N 0.034 121.311 121.223 0.090 0.000 2.439 328 L HA 0.694 5.034 4.340 -0.000 0.000 0.261 328 L C -0.585 176.279 176.870 -0.010 0.000 1.153 328 L CA -0.593 54.298 54.840 0.084 0.000 0.808 328 L CB 0.686 42.761 42.059 0.027 0.000 1.126 328 L HN 0.484 nan 8.230 nan 0.000 0.460 329 V N 0.289 120.135 119.914 -0.115 0.000 2.604 329 V HA 0.591 4.710 4.120 -0.000 0.000 0.305 329 V C -0.399 175.407 176.094 -0.480 0.000 1.043 329 V CA -0.312 61.717 62.300 -0.451 0.000 0.888 329 V CB 1.677 32.939 31.823 -0.934 0.000 0.995 329 V HN 1.077 nan 8.190 nan 0.000 0.429 330 c N 3.731 121.986 118.600 -0.574 0.000 2.634 330 c HA 0.723 5.292 4.570 -0.000 0.000 0.313 330 c C -0.854 172.931 174.090 -0.508 0.000 1.198 330 c CA -0.908 55.196 56.329 -0.375 0.000 1.605 330 c CB 1.688 44.089 42.510 -0.182 0.000 2.196 330 c HN 0.873 nan 8.230 nan 0.000 0.486 331 W N 1.050 122.360 121.300 0.017 0.000 2.936 331 W HA 0.411 5.071 4.660 -0.000 0.000 0.338 331 W C -0.161 176.361 176.519 0.005 0.000 1.121 331 W CA -0.467 56.885 57.345 0.011 0.000 1.209 331 W CB 1.162 30.624 29.460 0.003 0.000 1.420 331 W HN 0.730 nan 8.180 nan 0.000 0.516 332 Q N 1.683 121.624 119.800 0.234 0.000 2.333 332 Q HA 0.232 4.572 4.340 -0.000 0.000 0.299 332 Q C 0.463 176.542 176.000 0.131 0.000 1.067 332 Q CA 0.239 56.121 55.803 0.133 0.000 0.943 332 Q CB 0.819 29.617 28.738 0.101 0.000 1.233 332 Q HN 0.475 nan 8.270 nan 0.000 0.401 333 A N 3.340 126.212 122.820 0.086 0.000 2.592 333 A HA 0.236 4.556 4.320 -0.000 0.000 0.250 333 A C 1.278 178.907 177.584 0.075 0.000 1.017 333 A CA 0.902 52.983 52.037 0.074 0.000 0.794 333 A CB -1.048 17.976 19.000 0.040 0.000 0.917 333 A HN 1.459 nan 8.150 nan 0.000 0.515 334 G N 1.809 110.664 108.800 0.092 0.000 2.184 334 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.264 334 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.264 334 G C 0.915 175.853 174.900 0.063 0.000 0.975 334 G CA 1.323 46.476 45.100 0.088 0.000 0.642 334 G HN 2.201 nan 8.290 nan 0.000 0.536 335 T N -1.375 113.205 114.554 0.043 0.000 3.105 335 T HA 0.388 4.738 4.350 -0.000 0.000 0.253 335 T C 0.947 175.493 174.700 -0.256 0.000 1.047 335 T CA 0.927 63.008 62.100 -0.032 0.000 0.944 335 T CB 0.135 69.022 68.868 0.032 0.000 1.016 335 T HN 0.412 nan 8.240 nan 0.000 0.544 336 T N 6.019 120.351 114.554 -0.371 0.000 2.800 336 T HA 0.111 4.461 4.350 -0.000 0.000 0.283 336 T C -1.996 172.040 174.700 -1.107 0.000 0.999 336 T CA -0.446 61.023 62.100 -1.052 0.000 1.176 336 T CB 0.571 68.694 68.868 -1.243 0.000 0.973 336 T HN 0.291 nan 8.240 nan 0.000 0.519 337 P HA 0.099 nan 4.420 nan 0.000 0.220 337 P C 0.312 177.437 177.300 -0.292 0.000 1.806 337 P CA -0.388 62.383 63.100 -0.549 0.000 0.976 337 P CB -0.309 31.140 31.700 -0.419 0.000 1.952 338 W N 2.278 123.503 121.300 -0.125 0.000 2.305 338 W HA -0.285 4.374 4.660 -0.000 0.000 0.308 338 W C 2.100 178.675 176.519 0.093 0.000 1.226 338 W CA 1.605 58.938 57.345 -0.019 0.000 1.253 338 W CB -1.527 27.907 29.460 -0.043 0.000 1.146 338 W HN 0.308 nan 8.180 nan 0.000 0.507 339 N N 1.507 120.358 118.700 0.253 0.000 2.443 339 N HA -0.176 4.564 4.740 -0.000 0.000 0.184 339 N C 1.413 176.986 175.510 0.105 0.000 1.037 339 N CA 1.835 54.978 53.050 0.154 0.000 0.896 339 N CB -0.986 37.526 38.487 0.041 0.000 0.959 339 N HN 0.432 nan 8.380 nan 0.000 0.442 340 I N -4.095 116.513 120.570 0.064 0.000 3.059 340 I HA 0.236 4.406 4.170 -0.000 0.000 0.270 340 I C -0.404 175.678 176.117 -0.059 0.000 1.238 340 I CA -0.174 61.097 61.300 -0.048 0.000 1.478 340 I CB -0.225 37.678 38.000 -0.163 0.000 1.097 340 I HN -0.167 nan 8.210 nan 0.000 0.455 341 F N 4.102 124.154 119.950 0.170 0.000 2.384 341 F HA 0.498 5.025 4.527 -0.000 0.000 0.338 341 F C -1.930 174.032 175.800 0.270 0.000 1.103 341 F CA -2.561 55.602 58.000 0.272 0.000 1.157 341 F CB 0.438 39.615 39.000 0.295 0.000 1.167 341 F HN -0.110 nan 8.300 nan 0.000 0.529 342 P HA 0.204 nan 4.420 nan 0.000 0.276 342 P C -0.796 176.750 177.300 0.411 0.000 1.244 342 P CA -0.282 63.029 63.100 0.351 0.000 0.801 342 P CB 1.773 33.627 31.700 0.257 0.000 1.006 343 V N 0.360 120.438 119.914 0.274 0.000 2.953 343 V HA 0.493 4.613 4.120 -0.000 0.000 0.304 343 V C 0.119 176.337 176.094 0.207 0.000 1.073 343 V CA -0.557 61.896 62.300 0.255 0.000 1.064 343 V CB 0.383 32.302 31.823 0.159 0.000 1.047 343 V HN 0.323 nan 8.190 nan 0.000 0.478 344 I N 2.514 123.196 120.570 0.186 0.000 2.436 344 I HA 0.462 4.632 4.170 -0.000 0.000 0.289 344 I C -0.168 175.965 176.117 0.025 0.000 1.010 344 I CA -0.187 61.160 61.300 0.079 0.000 1.098 344 I CB 2.034 40.055 38.000 0.034 0.000 1.266 344 I HN 0.698 nan 8.210 nan 0.000 0.434 345 S N 7.096 122.780 115.700 -0.026 0.000 2.449 345 S HA 0.634 5.104 4.470 -0.000 0.000 0.310 345 S C -0.459 174.056 174.600 -0.140 0.000 1.096 345 S CA -0.610 57.525 58.200 -0.108 0.000 1.095 345 S CB 1.321 64.447 63.200 -0.122 0.000 1.007 345 S HN 0.355 nan 8.310 nan 0.000 0.474 346 L N 3.786 124.855 121.223 -0.256 0.000 2.298 346 L HA 0.486 4.825 4.340 -0.000 0.000 0.284 346 L C -1.284 175.351 176.870 -0.391 0.000 1.013 346 L CA -0.806 53.870 54.840 -0.274 0.000 0.824 346 L CB 0.663 42.537 42.059 -0.310 0.000 1.221 346 L HN 0.602 nan 8.230 nan 0.000 0.418 347 Y N 3.955 124.006 120.300 -0.416 0.000 2.313 347 Y HA 0.485 5.035 4.550 -0.000 0.000 0.332 347 Y C 0.138 175.754 175.900 -0.473 0.000 1.071 347 Y CA -0.382 57.444 58.100 -0.457 0.000 1.169 347 Y CB 0.988 39.224 38.460 -0.374 0.000 1.192 347 Y HN 0.362 nan 8.280 nan 0.000 0.487 348 L N 4.210 125.074 121.223 -0.599 0.000 2.346 348 L HA 0.480 4.820 4.340 -0.000 0.000 0.274 348 L C 0.033 176.680 176.870 -0.373 0.000 1.007 348 L CA -1.077 53.416 54.840 -0.578 0.000 0.818 348 L CB 1.810 43.316 42.059 -0.922 0.000 1.284 348 L HN 0.614 nan 8.230 nan 0.000 0.424 349 M N 1.651 121.187 119.600 -0.106 0.000 2.260 349 M HA 0.190 4.670 4.480 -0.000 0.000 0.348 349 M C 0.475 176.887 176.300 0.187 0.000 1.342 349 M CA 0.354 55.684 55.300 0.050 0.000 1.040 349 M CB 0.630 33.278 32.600 0.079 0.000 1.810 349 M HN 0.722 nan 8.290 nan 0.000 0.453 350 G N 3.364 112.330 108.800 0.277 0.000 2.535 350 G HA2 0.247 4.207 3.960 -0.000 0.000 0.303 350 G HA3 0.247 4.207 3.960 -0.000 0.000 0.303 350 G C -0.060 175.012 174.900 0.286 0.000 1.237 350 G CA -0.467 44.892 45.100 0.432 0.000 0.986 350 G HN 0.897 nan 8.290 nan 0.000 0.494 351 E N -1.474 118.880 120.200 0.256 0.000 2.435 351 E HA 0.049 4.399 4.350 -0.000 0.000 0.195 351 E C 0.313 176.983 176.600 0.118 0.000 1.029 351 E CA 0.011 56.505 56.400 0.156 0.000 0.865 351 E CB 0.493 30.253 29.700 0.100 0.000 0.833 351 E HN 0.078 nan 8.360 nan 0.000 0.510 352 V N 2.132 122.129 119.914 0.140 0.000 2.509 352 V HA 0.060 4.180 4.120 -0.000 0.000 0.284 352 V C 0.452 176.610 176.094 0.107 0.000 1.047 352 V CA -0.535 61.830 62.300 0.107 0.000 0.952 352 V CB 1.552 33.440 31.823 0.109 0.000 0.988 352 V HN 0.064 nan 8.190 nan 0.000 0.469 353 T N 5.672 120.273 114.554 0.078 0.000 2.891 353 T HA -0.027 4.323 4.350 -0.000 0.000 0.296 353 T C 0.965 175.712 174.700 0.078 0.000 1.025 353 T CA 0.561 62.703 62.100 0.070 0.000 1.149 353 T CB -0.337 68.561 68.868 0.051 0.000 1.007 353 T HN 0.873 nan 8.240 nan 0.000 0.528 354 N N 0.910 119.657 118.700 0.078 0.000 2.741 354 N HA -0.171 4.568 4.740 -0.000 0.000 0.251 354 N C -0.138 175.434 175.510 0.105 0.000 1.112 354 N CA 0.960 54.058 53.050 0.079 0.000 0.750 354 N CB -0.777 37.747 38.487 0.062 0.000 1.119 354 N HN 0.842 nan 8.380 nan 0.000 0.561 355 Q N 0.485 120.365 119.800 0.133 0.000 2.353 355 Q HA 0.584 4.923 4.340 -0.000 0.000 0.268 355 Q C -0.649 175.483 176.000 0.220 0.000 1.045 355 Q CA -0.503 55.406 55.803 0.177 0.000 0.811 355 Q CB 1.570 30.423 28.738 0.191 0.000 1.305 355 Q HN 0.294 nan 8.270 nan 0.000 0.447 356 S N 2.273 118.124 115.700 0.251 0.000 2.704 356 S HA 0.873 5.343 4.470 -0.000 0.000 0.296 356 S C -0.810 173.980 174.600 0.317 0.000 1.138 356 S CA -0.717 57.630 58.200 0.245 0.000 0.875 356 S CB 1.172 64.475 63.200 0.173 0.000 1.151 356 S HN 0.594 nan 8.310 nan 0.000 0.500 357 F N -1.356 118.612 119.950 0.030 0.000 2.692 357 F HA 0.889 5.416 4.527 -0.000 0.000 0.320 357 F C -0.680 174.923 175.800 -0.329 0.000 1.123 357 F CA -1.373 56.491 58.000 -0.226 0.000 0.961 357 F CB 1.370 39.973 39.000 -0.661 0.000 1.383 357 F HN 0.934 nan 8.300 nan 0.000 0.483 358 R N 1.752 122.010 120.500 -0.403 0.000 2.744 358 R HA 0.834 5.174 4.340 -0.000 0.000 0.279 358 R C -1.541 174.473 176.300 -0.476 0.000 0.977 358 R CA -0.963 54.664 56.100 -0.789 0.000 0.906 358 R CB 2.504 31.981 30.300 -1.372 0.000 1.197 358 R HN 0.985 nan 8.270 nan 0.000 0.463 359 I N -0.774 119.467 120.570 -0.550 0.000 2.433 359 I HA 0.527 4.697 4.170 -0.000 0.000 0.292 359 I C -1.069 174.908 176.117 -0.233 0.000 1.001 359 I CA -0.732 60.293 61.300 -0.459 0.000 1.119 359 I CB 2.522 39.952 38.000 -0.951 0.000 1.289 359 I HN 0.515 nan 8.210 nan 0.000 0.438 360 T N 7.168 121.733 114.554 0.019 0.000 2.792 360 T HA 0.601 4.951 4.350 -0.000 0.000 0.280 360 T C -0.127 174.697 174.700 0.207 0.000 0.990 360 T CA -0.307 61.834 62.100 0.069 0.000 0.960 360 T CB 1.345 70.225 68.868 0.019 0.000 0.939 360 T HN 0.421 nan 8.240 nan 0.000 0.439 361 I N 3.621 124.301 120.570 0.182 0.000 2.412 361 I HA 0.456 4.625 4.170 -0.000 0.000 0.296 361 I C -0.185 176.042 176.117 0.183 0.000 0.987 361 I CA -0.944 60.471 61.300 0.192 0.000 1.180 361 I CB 1.367 39.513 38.000 0.243 0.000 1.340 361 I HN 0.329 nan 8.210 nan 0.000 0.455 362 L N 6.659 127.938 121.223 0.093 0.000 2.358 362 L HA 0.420 4.759 4.340 -0.000 0.000 0.268 362 L C -1.374 175.387 176.870 -0.181 0.000 1.032 362 L CA -1.556 53.301 54.840 0.029 0.000 0.805 362 L CB 1.225 43.255 42.059 -0.049 0.000 1.253 362 L HN 0.387 nan 8.230 nan 0.000 0.452 363 P HA -0.150 nan 4.420 nan 0.000 0.225 363 P C 0.670 177.667 177.300 -0.506 0.000 1.148 363 P CA 0.993 63.521 63.100 -0.954 0.000 0.779 363 P CB 0.353 31.782 31.700 -0.451 0.000 0.780 364 Q N -0.348 119.168 119.800 -0.474 0.000 2.437 364 Q HA -0.127 4.213 4.340 -0.000 0.000 0.210 364 Q C 2.024 177.887 176.000 -0.228 0.000 0.972 364 Q CA 1.404 56.878 55.803 -0.549 0.000 0.903 364 Q CB -0.516 27.793 28.738 -0.714 0.000 0.967 364 Q HN 0.338 nan 8.270 nan 0.000 0.486 365 Q N -1.759 117.936 119.800 -0.176 0.000 2.287 365 Q HA 0.012 4.352 4.340 -0.000 0.000 0.201 365 Q C 1.289 177.308 176.000 0.030 0.000 0.946 365 Q CA 0.907 56.687 55.803 -0.038 0.000 0.868 365 Q CB -0.158 28.593 28.738 0.020 0.000 0.967 365 Q HN 0.681 nan 8.270 nan 0.000 0.516 366 Y N -1.121 119.198 120.300 0.032 0.000 2.546 366 Y HA 0.378 4.928 4.550 -0.000 0.000 0.287 366 Y C -0.134 175.772 175.900 0.009 0.000 1.158 366 Y CA -0.244 57.855 58.100 -0.001 0.000 1.307 366 Y CB -0.141 38.308 38.460 -0.017 0.000 1.036 366 Y HN -0.164 nan 8.280 nan 0.000 0.532 367 L N 3.062 124.264 121.223 -0.035 0.000 2.276 367 L HA 0.443 4.783 4.340 -0.000 0.000 0.286 367 L C 0.008 177.013 176.870 0.226 0.000 1.024 367 L CA -0.684 54.203 54.840 0.078 0.000 0.826 367 L CB 1.422 43.377 42.059 -0.174 0.000 1.211 367 L HN 0.096 nan 8.230 nan 0.000 0.422 368 R N 5.105 125.763 120.500 0.262 0.000 2.221 368 R HA 0.370 4.710 4.340 -0.000 0.000 0.327 368 R C -2.472 174.001 176.300 0.290 0.000 1.033 368 R CA -1.570 54.674 56.100 0.239 0.000 0.887 368 R CB 1.158 31.538 30.300 0.133 0.000 1.057 368 R HN 0.232 nan 8.270 nan 0.000 0.455 369 P HA -0.074 nan 4.420 nan 0.000 0.263 369 P C -1.162 176.128 177.300 -0.016 0.000 1.195 369 P CA 0.060 63.187 63.100 0.044 0.000 0.762 369 P CB 0.847 32.594 31.700 0.078 0.000 0.799 370 V N 0.565 120.424 119.914 -0.091 0.000 3.007 370 V HA 0.621 4.741 4.120 -0.000 0.000 0.311 370 V C -0.478 175.573 176.094 -0.071 0.000 1.120 370 V CA -1.383 60.888 62.300 -0.049 0.000 0.980 370 V CB 2.259 34.075 31.823 -0.013 0.000 1.033 370 V HN 0.184 nan 8.190 nan 0.000 0.429 371 E N 1.998 122.173 120.200 -0.041 0.000 2.316 371 E HA 0.276 4.626 4.350 -0.000 0.000 0.275 371 E C -0.385 176.192 176.600 -0.039 0.000 1.029 371 E CA 0.115 56.493 56.400 -0.037 0.000 0.871 371 E CB 0.997 30.685 29.700 -0.021 0.000 1.022 371 E HN 0.922 nan 8.360 nan 0.000 0.418 372 D N 2.763 123.137 120.400 -0.044 0.000 2.455 372 D HA -0.062 4.578 4.640 -0.000 0.000 0.241 372 D C 0.699 176.982 176.300 -0.029 0.000 1.138 372 D CA -0.010 53.965 54.000 -0.041 0.000 0.877 372 D CB 0.987 41.761 40.800 -0.043 0.000 1.187 372 D HN 0.297 nan 8.370 nan 0.000 0.451 373 V N 3.221 123.120 119.914 -0.025 0.000 3.099 373 V HA -0.180 3.940 4.120 -0.000 0.000 0.269 373 V C 1.729 177.812 176.094 -0.018 0.000 1.150 373 V CA 2.032 64.320 62.300 -0.019 0.000 1.165 373 V CB -1.065 30.749 31.823 -0.015 0.000 0.756 373 V HN 0.690 nan 8.190 nan 0.000 0.527 374 A N -2.090 120.718 122.820 -0.020 0.000 2.431 374 A HA 0.291 4.611 4.320 -0.000 0.000 0.239 374 A C 1.370 178.944 177.584 -0.016 0.000 1.230 374 A CA 0.855 52.882 52.037 -0.017 0.000 0.928 374 A CB 0.257 19.247 19.000 -0.017 0.000 1.006 374 A HN 0.434 nan 8.150 nan 0.000 0.520 375 T N 0.551 115.095 114.554 -0.018 0.000 6.885 375 T HA -0.249 4.101 4.350 -0.000 0.000 0.286 375 T C 0.975 175.666 174.700 -0.014 0.000 2.119 375 T CA 1.071 63.162 62.100 -0.015 0.000 3.358 375 T CB -2.562 66.298 68.868 -0.013 0.000 1.764 375 T HN 1.428 nan 8.240 nan 0.000 1.202 376 S N 0.905 116.596 115.700 -0.015 0.000 2.906 376 S HA 0.012 4.482 4.470 -0.000 0.000 0.254 376 S C 1.069 175.663 174.600 -0.010 0.000 1.432 376 S CA 0.320 58.512 58.200 -0.012 0.000 0.997 376 S CB 0.316 63.508 63.200 -0.013 0.000 0.928 376 S HN 0.605 nan 8.310 nan 0.000 0.553 377 Q N 0.042 119.839 119.800 -0.005 0.000 2.282 377 Q HA 0.202 4.542 4.340 -0.000 0.000 0.206 377 Q C -0.706 175.300 176.000 0.009 0.000 0.878 377 Q CA -0.237 55.565 55.803 -0.001 0.000 0.944 377 Q CB 0.079 28.817 28.738 0.000 0.000 1.100 377 Q HN 0.581 nan 8.270 nan 0.000 0.509 378 D N 1.648 122.053 120.400 0.007 0.000 2.382 378 D HA 0.041 4.681 4.640 -0.000 0.000 0.240 378 D C -0.427 175.883 176.300 0.016 0.000 1.146 378 D CA 0.388 54.403 54.000 0.025 0.000 0.897 378 D CB 0.653 41.458 40.800 0.008 0.000 1.197 378 D HN -0.065 nan 8.370 nan 0.000 0.432 379 D N 0.693 121.133 120.400 0.067 0.000 2.317 379 D HA 0.245 4.884 4.640 -0.000 0.000 0.234 379 D C -0.388 175.876 176.300 -0.060 0.000 1.112 379 D CA -0.166 53.844 54.000 0.017 0.000 0.840 379 D CB 0.602 41.504 40.800 0.171 0.000 1.078 379 D HN 0.172 nan 8.370 nan 0.000 0.486 380 c N 2.634 121.022 118.600 -0.353 0.000 2.614 380 c HA 0.702 5.272 4.570 -0.000 0.000 0.320 380 c C -0.680 173.032 174.090 -0.629 0.000 1.200 380 c CA -0.755 55.390 56.329 -0.308 0.000 1.700 380 c CB 0.378 42.792 42.510 -0.160 0.000 2.275 380 c HN 0.556 nan 8.230 nan 0.000 0.492 381 Y N -0.322 120.026 120.300 0.081 0.000 2.609 381 Y HA 0.533 5.083 4.550 -0.000 0.000 0.336 381 Y C -0.151 175.842 175.900 0.155 0.000 1.129 381 Y CA -0.982 57.194 58.100 0.128 0.000 1.040 381 Y CB 1.265 39.827 38.460 0.171 0.000 1.310 381 Y HN 0.453 nan 8.280 nan 0.000 0.460 382 K N 1.100 121.687 120.400 0.311 0.000 2.203 382 K HA 0.415 4.735 4.320 -0.000 0.000 0.251 382 K C -1.480 175.242 176.600 0.202 0.000 0.944 382 K CA -0.940 55.483 56.287 0.227 0.000 0.829 382 K CB 1.881 34.452 32.500 0.118 0.000 1.125 382 K HN 0.517 nan 8.250 nan 0.000 0.430 383 F N 2.047 121.852 119.950 -0.241 0.000 2.502 383 F HA 0.170 4.696 4.527 -0.000 0.000 0.371 383 F C 0.408 176.162 175.800 -0.077 0.000 1.083 383 F CA -0.609 57.188 58.000 -0.339 0.000 1.174 383 F CB 0.422 38.833 39.000 -0.982 0.000 1.096 383 F HN 0.618 nan 8.300 nan 0.000 0.545 384 A N 8.110 130.794 122.820 -0.227 0.000 2.797 384 A HA 0.416 4.736 4.320 -0.000 0.000 0.287 384 A C -0.003 177.398 177.584 -0.304 0.000 1.369 384 A CA -0.220 51.710 52.037 -0.179 0.000 0.968 384 A CB -1.158 17.832 19.000 -0.017 0.000 1.069 384 A HN 0.629 nan 8.150 nan 0.000 0.571 385 I N 1.038 121.222 120.570 -0.643 0.000 2.466 385 I HA 0.398 4.568 4.170 -0.000 0.000 0.289 385 I C -0.098 175.963 176.117 -0.093 0.000 1.026 385 I CA -0.368 60.674 61.300 -0.430 0.000 1.078 385 I CB 2.330 39.948 38.000 -0.637 0.000 1.249 385 I HN 0.313 nan 8.210 nan 0.000 0.429 386 S N 4.251 119.928 115.700 -0.038 0.000 2.651 386 S HA 0.455 4.924 4.470 -0.000 0.000 0.279 386 S C -0.921 173.352 174.600 -0.545 0.000 1.148 386 S CA -0.910 57.139 58.200 -0.251 0.000 0.837 386 S CB 2.020 65.114 63.200 -0.177 0.000 1.138 386 S HN 0.648 nan 8.310 nan 0.000 0.478 387 Q N 0.576 119.780 119.800 -0.994 0.000 2.327 387 Q HA 0.513 4.853 4.340 -0.000 0.000 0.254 387 Q C -0.623 175.200 176.000 -0.295 0.000 0.952 387 Q CA -0.140 55.226 55.803 -0.729 0.000 0.884 387 Q CB 0.897 29.185 28.738 -0.751 0.000 1.224 387 Q HN 0.739 nan 8.270 nan 0.000 0.422 388 S N 0.993 116.593 115.700 -0.167 0.000 2.542 388 S HA 0.422 4.892 4.470 -0.000 0.000 0.293 388 S C -0.093 174.450 174.600 -0.094 0.000 1.089 388 S CA -0.221 57.910 58.200 -0.114 0.000 0.961 388 S CB 1.545 64.686 63.200 -0.098 0.000 1.062 388 S HN 0.717 nan 8.310 nan 0.000 0.483 389 S N 0.872 116.512 115.700 -0.099 0.000 2.603 389 S HA 0.137 4.607 4.470 -0.000 0.000 0.232 389 S C 0.696 175.199 174.600 -0.161 0.000 1.016 389 S CA 0.361 58.500 58.200 -0.102 0.000 0.976 389 S CB -0.058 63.105 63.200 -0.062 0.000 0.921 389 S HN 0.854 nan 8.310 nan 0.000 0.516 390 T N -1.689 112.763 114.554 -0.170 0.000 3.296 390 T HA 0.626 4.976 4.350 -0.000 0.000 0.285 390 T C 0.850 175.402 174.700 -0.246 0.000 1.014 390 T CA 0.083 62.061 62.100 -0.203 0.000 0.920 390 T CB 0.050 68.826 68.868 -0.155 0.000 1.143 390 T HN 1.289 nan 8.240 nan 0.000 0.522 391 G N 1.107 109.757 108.800 -0.250 0.000 2.631 391 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.504 391 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.504 391 G C -0.467 174.358 174.900 -0.125 0.000 1.306 391 G CA -0.662 44.314 45.100 -0.207 0.000 0.897 391 G HN 0.480 nan 8.290 nan 0.000 0.520 392 T N 0.122 114.631 114.554 -0.075 0.000 2.901 392 T HA 0.475 4.825 4.350 -0.000 0.000 0.301 392 T C 0.378 175.041 174.700 -0.062 0.000 1.012 392 T CA 0.170 62.247 62.100 -0.039 0.000 1.135 392 T CB 1.292 70.159 68.868 -0.001 0.000 0.936 392 T HN 1.117 nan 8.240 nan 0.000 0.539 393 V N 5.327 125.215 119.914 -0.043 0.000 2.376 393 V HA 0.309 4.429 4.120 -0.000 0.000 0.287 393 V C 0.032 176.132 176.094 0.009 0.000 1.015 393 V CA -0.682 61.599 62.300 -0.031 0.000 0.834 393 V CB 1.324 33.124 31.823 -0.039 0.000 1.001 393 V HN 0.899 nan 8.190 nan 0.000 0.428 394 M N 4.658 124.281 119.600 0.039 0.000 2.497 394 M HA 0.370 4.850 4.480 -0.000 0.000 0.336 394 M C 0.987 177.347 176.300 0.100 0.000 1.378 394 M CA 0.116 55.457 55.300 0.070 0.000 1.375 394 M CB 0.547 33.201 32.600 0.090 0.000 1.337 394 M HN 0.774 nan 8.290 nan 0.000 0.461 395 G N 1.125 109.975 108.800 0.083 0.000 2.535 395 G HA2 0.455 4.415 3.960 -0.000 0.000 0.282 395 G HA3 0.455 4.415 3.960 -0.000 0.000 0.282 395 G C 0.878 175.849 174.900 0.118 0.000 1.350 395 G CA -0.034 45.121 45.100 0.092 0.000 1.039 395 G HN 0.738 nan 8.290 nan 0.000 0.509 396 A N -1.097 121.797 122.820 0.122 0.000 1.940 396 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 396 A C 2.570 180.238 177.584 0.140 0.000 1.176 396 A CA 2.899 55.025 52.037 0.149 0.000 0.631 396 A CB -0.934 18.193 19.000 0.212 0.000 0.814 396 A HN 1.346 nan 8.150 nan 0.000 0.446 397 V N -2.283 117.704 119.914 0.122 0.000 2.626 397 V HA -0.156 3.964 4.120 -0.000 0.000 0.252 397 V C 2.013 178.178 176.094 0.119 0.000 1.067 397 V CA 1.612 63.978 62.300 0.110 0.000 1.081 397 V CB -0.826 31.053 31.823 0.095 0.000 0.686 397 V HN 0.413 nan 8.190 nan 0.000 0.468 398 I N -0.087 120.571 120.570 0.146 0.000 2.400 398 I HA -0.026 4.144 4.170 -0.000 0.000 0.248 398 I C 2.644 178.935 176.117 0.291 0.000 1.109 398 I CA 1.625 63.053 61.300 0.213 0.000 1.425 398 I CB -0.950 37.168 38.000 0.197 0.000 1.094 398 I HN 0.320 nan 8.210 nan 0.000 0.425 399 M N 0.290 120.032 119.600 0.236 0.000 2.279 399 M HA -0.182 4.298 4.480 -0.000 0.000 0.264 399 M C 1.838 178.217 176.300 0.131 0.000 1.062 399 M CA 1.426 56.868 55.300 0.237 0.000 1.099 399 M CB -0.510 32.185 32.600 0.157 0.000 1.394 399 M HN 0.217 nan 8.290 nan 0.000 0.426 400 E N 0.082 120.318 120.200 0.059 0.000 2.333 400 E HA -0.113 4.236 4.350 -0.000 0.000 0.198 400 E C 1.958 178.503 176.600 -0.092 0.000 1.007 400 E CA 0.856 57.247 56.400 -0.015 0.000 0.845 400 E CB -0.201 29.507 29.700 0.014 0.000 0.766 400 E HN 0.634 nan 8.360 nan 0.000 0.507 401 G N -0.175 108.478 108.800 -0.246 0.000 2.939 401 G HA2 0.091 4.051 3.960 -0.000 0.000 0.210 401 G HA3 0.091 4.051 3.960 -0.000 0.000 0.210 401 G C 0.116 174.346 174.900 -1.118 0.000 1.160 401 G CA -0.086 44.584 45.100 -0.716 0.000 0.770 401 G HN -0.007 nan 8.290 nan 0.000 0.543 402 F N -2.145 117.842 119.950 0.062 0.000 2.613 402 F HA 0.466 4.992 4.527 -0.000 0.000 0.314 402 F C -0.946 174.919 175.800 0.108 0.000 1.075 402 F CA -1.733 56.318 58.000 0.086 0.000 0.945 402 F CB 1.526 40.625 39.000 0.165 0.000 1.310 402 F HN -0.102 nan 8.300 nan 0.000 0.467 403 Y N 2.371 122.742 120.300 0.119 0.000 2.350 403 Y HA 0.633 5.183 4.550 -0.000 0.000 0.340 403 Y C -0.958 174.845 175.900 -0.162 0.000 1.006 403 Y CA -1.453 56.638 58.100 -0.016 0.000 1.166 403 Y CB 0.724 39.178 38.460 -0.011 0.000 1.168 403 Y HN 0.295 nan 8.280 nan 0.000 0.502 404 V N 7.473 127.154 119.914 -0.388 0.000 2.384 404 V HA 0.352 4.472 4.120 -0.000 0.000 0.287 404 V C -0.625 174.949 176.094 -0.867 0.000 1.020 404 V CA -1.031 60.824 62.300 -0.742 0.000 0.850 404 V CB 1.349 32.796 31.823 -0.627 0.000 0.987 404 V HN 0.547 nan 8.190 nan 0.000 0.436 405 V N 5.628 124.940 119.914 -1.003 0.000 2.350 405 V HA 0.403 4.522 4.120 -0.000 0.000 0.276 405 V C -0.364 175.240 176.094 -0.817 0.000 1.028 405 V CA -0.278 61.553 62.300 -0.781 0.000 0.860 405 V CB 0.888 32.349 31.823 -0.604 0.000 0.990 405 V HN 0.710 nan 8.190 nan 0.000 0.453 406 F N 2.969 122.414 119.950 -0.841 0.000 2.451 406 F HA 0.276 4.803 4.527 -0.000 0.000 0.356 406 F C 0.782 176.225 175.800 -0.594 0.000 1.178 406 F CA -0.416 57.027 58.000 -0.928 0.000 1.210 406 F CB 0.464 38.373 39.000 -1.817 0.000 1.504 406 F HN 0.431 nan 8.300 nan 0.000 0.598 407 D N 3.192 123.475 120.400 -0.194 0.000 2.517 407 D HA 0.114 4.753 4.640 -0.000 0.000 0.220 407 D C 1.402 177.728 176.300 0.043 0.000 1.158 407 D CA 0.038 53.999 54.000 -0.064 0.000 0.992 407 D CB 0.276 41.048 40.800 -0.045 0.000 1.058 407 D HN 0.438 nan 8.370 nan 0.000 0.516 408 R N 1.710 122.271 120.500 0.101 0.000 2.091 408 R HA -0.131 4.208 4.340 -0.000 0.000 0.238 408 R C 2.020 178.433 176.300 0.188 0.000 1.136 408 R CA 1.487 57.735 56.100 0.247 0.000 0.959 408 R CB -0.077 30.397 30.300 0.292 0.000 0.856 408 R HN 0.376 nan 8.270 nan 0.000 0.437 409 A N 1.087 123.986 122.820 0.132 0.000 1.972 409 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 409 A C 1.759 179.374 177.584 0.051 0.000 1.169 409 A CA 1.218 53.312 52.037 0.095 0.000 0.635 409 A CB -0.151 18.896 19.000 0.077 0.000 0.810 409 A HN 0.230 nan 8.150 nan 0.000 0.446 410 R N -1.572 118.941 120.500 0.022 0.000 2.432 410 R HA 0.195 4.535 4.340 -0.000 0.000 0.260 410 R C 0.042 176.345 176.300 0.005 0.000 0.935 410 R CA 0.232 56.320 56.100 -0.019 0.000 1.080 410 R CB 0.121 30.361 30.300 -0.100 0.000 1.155 410 R HN 0.474 nan 8.270 nan 0.000 0.531 411 K N 2.113 122.550 120.400 0.062 0.000 3.257 411 K HA -0.236 4.084 4.320 -0.000 0.000 0.270 411 K C -1.106 175.553 176.600 0.098 0.000 0.984 411 K CA 0.836 57.181 56.287 0.098 0.000 0.739 411 K CB -0.680 31.856 32.500 0.061 0.000 1.351 411 K HN 0.447 nan 8.250 nan 0.000 0.463 412 R N -0.026 120.530 120.500 0.093 0.000 2.739 412 R HA 0.623 4.963 4.340 -0.000 0.000 0.271 412 R C -0.861 175.496 176.300 0.095 0.000 1.010 412 R CA -1.166 55.003 56.100 0.115 0.000 0.897 412 R CB 1.123 31.465 30.300 0.071 0.000 1.236 412 R HN 0.081 nan 8.270 nan 0.000 0.466 413 I N 1.237 121.862 120.570 0.092 0.000 2.406 413 I HA 0.452 4.621 4.170 -0.000 0.000 0.290 413 I C 0.115 176.102 176.117 -0.218 0.000 0.999 413 I CA -0.953 60.224 61.300 -0.205 0.000 1.124 413 I CB 2.229 40.027 38.000 -0.336 0.000 1.289 413 I HN 0.872 nan 8.210 nan 0.000 0.441 414 G N 5.311 113.749 108.800 -0.603 0.000 2.389 414 G HA2 0.715 4.674 3.960 -0.000 0.000 0.328 414 G HA3 0.715 4.674 3.960 -0.000 0.000 0.328 414 G C -1.284 173.044 174.900 -0.953 0.000 1.133 414 G CA -0.229 44.261 45.100 -1.016 0.000 0.891 414 G HN 0.336 nan 8.290 nan 0.000 0.485 415 F N 0.505 120.115 119.950 -0.567 0.000 2.529 415 F HA 0.730 5.256 4.527 -0.000 0.000 0.320 415 F C 0.394 176.033 175.800 -0.269 0.000 1.118 415 F CA -0.630 57.157 58.000 -0.356 0.000 0.915 415 F CB 2.709 41.538 39.000 -0.286 0.000 1.161 415 F HN 0.707 nan 8.300 nan 0.000 0.445 416 A N 1.605 124.458 122.820 0.054 0.000 2.539 416 A HA 0.742 5.062 4.320 -0.000 0.000 0.296 416 A C -1.313 176.475 177.584 0.340 0.000 1.073 416 A CA -0.866 51.243 52.037 0.119 0.000 0.700 416 A CB 1.153 20.064 19.000 -0.148 0.000 1.296 416 A HN 0.469 nan 8.150 nan 0.000 0.405 417 V N 1.788 121.880 119.914 0.297 0.000 2.557 417 V HA 0.167 4.286 4.120 -0.000 0.000 0.301 417 V C 1.241 177.423 176.094 0.147 0.000 1.026 417 V CA 0.544 62.934 62.300 0.150 0.000 1.137 417 V CB 0.989 32.837 31.823 0.042 0.000 0.917 417 V HN 0.926 nan 8.190 nan 0.000 0.484 418 S N 4.142 119.863 115.700 0.035 0.000 2.549 418 S HA 0.362 4.832 4.470 -0.000 0.000 0.279 418 S C 1.288 175.991 174.600 0.172 0.000 1.321 418 S CA -0.153 58.117 58.200 0.117 0.000 1.054 418 S CB 1.197 64.430 63.200 0.056 0.000 0.899 418 S HN 1.004 nan 8.310 nan 0.000 0.497 419 A N 3.221 126.097 122.820 0.093 0.000 2.172 419 A HA -0.004 4.315 4.320 -0.000 0.000 0.216 419 A C 1.738 179.346 177.584 0.040 0.000 1.154 419 A CA 1.097 53.168 52.037 0.056 0.000 0.701 419 A CB -1.044 17.946 19.000 -0.016 0.000 0.789 419 A HN 1.221 nan 8.150 nan 0.000 0.465 420 c N -0.858 117.767 118.600 0.042 0.000 2.994 420 c HA 0.391 4.961 4.570 -0.000 0.000 0.284 420 c C 0.714 174.806 174.090 0.004 0.000 1.404 420 c CA -0.434 55.894 56.329 -0.001 0.000 1.775 420 c CB -1.898 40.598 42.510 -0.023 0.000 2.458 420 c HN 0.650 nan 8.230 nan 0.000 0.593 421 H N 0.376 119.418 119.070 -0.046 0.000 2.629 421 H HA 0.531 5.087 4.556 -0.000 0.000 0.357 421 H C -0.684 174.631 175.328 -0.022 0.000 1.121 421 H CA -0.224 55.778 56.048 -0.078 0.000 1.406 421 H CB 0.857 30.522 29.762 -0.162 0.000 1.456 421 H HN 0.158 nan 8.280 nan 0.000 0.579 422 V N 5.920 125.755 119.914 -0.132 0.000 2.530 422 V HA 0.180 4.299 4.120 -0.000 0.000 0.282 422 V C 0.681 176.620 176.094 -0.259 0.000 1.048 422 V CA -0.021 62.127 62.300 -0.253 0.000 0.997 422 V CB 0.256 31.959 31.823 -0.201 0.000 0.987 422 V HN 1.051 nan 8.190 nan 0.000 0.477 423 H N 2.649 121.485 119.070 -0.391 0.000 3.110 423 H HA 0.697 5.253 4.556 -0.000 0.000 0.277 423 H C -1.458 173.667 175.328 -0.338 0.000 1.571 423 H CA -0.810 55.032 56.048 -0.343 0.000 1.206 423 H CB 1.715 31.322 29.762 -0.258 0.000 1.852 423 H HN 0.627 nan 8.280 nan 0.000 0.629 424 D N -1.255 119.082 120.400 -0.105 0.000 2.687 424 D HA 0.088 4.728 4.640 -0.000 0.000 0.264 424 D C 0.945 177.234 176.300 -0.018 0.000 1.091 424 D CA -0.577 53.333 54.000 -0.150 0.000 1.123 424 D CB 0.907 41.635 40.800 -0.120 0.000 1.407 424 D HN 0.565 nan 8.370 nan 0.000 0.591 425 E N -0.226 119.832 120.200 -0.238 0.000 2.427 425 E HA -0.047 4.302 4.350 -0.000 0.000 0.196 425 E C 0.895 177.243 176.600 -0.418 0.000 1.028 425 E CA 0.765 56.942 56.400 -0.372 0.000 0.864 425 E CB -0.530 28.830 29.700 -0.567 0.000 0.813 425 E HN 0.587 nan 8.360 nan 0.000 0.514 426 F N 0.620 120.604 119.950 0.056 0.000 2.622 426 F HA 0.336 4.862 4.527 -0.000 0.000 0.288 426 F C 1.290 177.116 175.800 0.043 0.000 1.120 426 F CA -0.217 57.811 58.000 0.048 0.000 1.423 426 F CB 0.523 39.554 39.000 0.052 0.000 1.127 426 F HN -0.223 nan 8.300 nan 0.000 0.588 427 R N -0.767 119.850 120.500 0.195 0.000 2.771 427 R HA 0.587 4.927 4.340 -0.000 0.000 0.274 427 R C -0.987 175.354 176.300 0.069 0.000 0.987 427 R CA -0.616 55.558 56.100 0.124 0.000 0.908 427 R CB 2.237 32.616 30.300 0.131 0.000 1.213 427 R HN -0.195 nan 8.270 nan 0.000 0.468 428 T N -0.162 114.414 114.554 0.037 0.000 2.883 428 T HA 0.643 4.993 4.350 -0.000 0.000 0.301 428 T C -0.896 173.822 174.700 0.030 0.000 1.158 428 T CA -0.420 61.700 62.100 0.033 0.000 1.007 428 T CB 1.589 70.401 68.868 -0.092 0.000 1.186 428 T HN 0.673 nan 8.240 nan 0.000 0.499 429 A N 1.725 124.512 122.820 -0.055 0.000 2.406 429 A HA 0.787 5.106 4.320 -0.000 0.000 0.243 429 A C 0.370 177.875 177.584 -0.132 0.000 1.082 429 A CA 0.152 52.047 52.037 -0.236 0.000 0.786 429 A CB -0.290 18.263 19.000 -0.746 0.000 1.029 429 A HN 1.489 nan 8.150 nan 0.000 0.495 430 A N -0.091 122.754 122.820 0.042 0.000 2.587 430 A HA 0.654 4.973 4.320 -0.000 0.000 0.293 430 A C -1.309 176.360 177.584 0.143 0.000 1.087 430 A CA -0.407 51.675 52.037 0.076 0.000 0.692 430 A CB 1.497 20.515 19.000 0.030 0.000 1.291 430 A HN 1.399 nan 8.150 nan 0.000 0.407 431 V N 1.727 121.698 119.914 0.096 0.000 2.447 431 V HA 0.515 4.635 4.120 -0.000 0.000 0.292 431 V C -0.619 175.429 176.094 -0.078 0.000 1.021 431 V CA -0.284 62.031 62.300 0.024 0.000 0.850 431 V CB 1.186 33.086 31.823 0.129 0.000 1.005 431 V HN 0.938 nan 8.190 nan 0.000 0.426 432 E N 2.505 122.560 120.200 -0.242 0.000 2.340 432 E HA 0.852 5.202 4.350 -0.000 0.000 0.273 432 E C -0.086 176.131 176.600 -0.637 0.000 0.891 432 E CA -0.726 55.491 56.400 -0.306 0.000 0.757 432 E CB 3.017 32.672 29.700 -0.075 0.000 1.231 432 E HN 0.855 nan 8.360 nan 0.000 0.439 433 G N 1.685 109.968 108.800 -0.863 0.000 2.495 433 G HA2 0.468 4.428 3.960 -0.000 0.000 0.294 433 G HA3 0.468 4.428 3.960 -0.000 0.000 0.294 433 G C -2.967 171.587 174.900 -0.576 0.000 1.397 433 G CA -0.736 43.672 45.100 -1.154 0.000 0.790 433 G HN 0.384 nan 8.290 nan 0.000 0.486 434 P HA 0.785 nan 4.420 nan 0.000 0.285 434 P C -1.629 175.295 177.300 -0.627 0.000 1.280 434 P CA -0.630 62.250 63.100 -0.367 0.000 0.862 434 P CB 1.771 33.531 31.700 0.100 0.000 1.153 435 F N -1.036 118.936 119.950 0.036 0.000 2.540 435 F HA 0.282 4.809 4.527 -0.000 0.000 0.317 435 F C 0.196 176.034 175.800 0.064 0.000 1.104 435 F CA -1.134 56.903 58.000 0.062 0.000 0.913 435 F CB 2.015 41.085 39.000 0.115 0.000 1.170 435 F HN -0.078 nan 8.300 nan 0.000 0.450 436 V N 2.404 122.445 119.914 0.212 0.000 2.439 436 V HA 0.299 4.419 4.120 -0.000 0.000 0.271 436 V C -0.147 176.019 176.094 0.119 0.000 1.040 436 V CA 0.173 62.554 62.300 0.135 0.000 1.002 436 V CB 0.545 32.423 31.823 0.092 0.000 1.000 436 V HN 0.816 nan 8.190 nan 0.000 0.477 437 T N 6.768 121.382 114.554 0.100 0.000 2.881 437 T HA 0.555 4.904 4.350 -0.000 0.000 0.291 437 T C -0.386 174.342 174.700 0.046 0.000 0.990 437 T CA -0.442 61.693 62.100 0.059 0.000 0.976 437 T CB 1.096 69.998 68.868 0.057 0.000 0.970 437 T HN 0.321 nan 8.240 nan 0.000 0.438 438 L N 2.538 123.777 121.223 0.026 0.000 2.379 438 L HA 0.406 4.746 4.340 -0.000 0.000 0.269 438 L C 0.282 177.163 176.870 0.018 0.000 1.084 438 L CA -0.636 54.218 54.840 0.023 0.000 0.802 438 L CB 0.470 42.539 42.059 0.016 0.000 1.175 438 L HN 0.672 nan 8.230 nan 0.000 0.448 439 D N 1.465 121.877 120.400 0.021 0.000 2.811 439 D HA -0.236 4.404 4.640 -0.000 0.000 0.231 439 D C 1.159 177.472 176.300 0.023 0.000 1.157 439 D CA 0.892 54.903 54.000 0.018 0.000 0.716 439 D CB -0.685 40.120 40.800 0.008 0.000 1.077 439 D HN 0.599 nan 8.370 nan 0.000 0.428 440 M N -0.418 119.201 119.600 0.032 0.000 2.435 440 M HA -0.166 4.314 4.480 -0.000 0.000 0.262 440 M C 1.805 178.132 176.300 0.045 0.000 1.065 440 M CA 1.382 56.706 55.300 0.040 0.000 1.076 440 M CB -0.173 32.457 32.600 0.051 0.000 1.403 440 M HN 0.099 nan 8.290 nan 0.000 0.454 441 E N 0.254 120.477 120.200 0.039 0.000 2.358 441 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 441 E C 1.010 177.631 176.600 0.035 0.000 1.010 441 E CA 0.512 56.936 56.400 0.039 0.000 0.856 441 E CB 0.015 29.733 29.700 0.030 0.000 0.795 441 E HN 0.518 nan 8.360 nan 0.000 0.504 442 D N 0.071 120.487 120.400 0.028 0.000 2.363 442 D HA -0.043 4.597 4.640 -0.000 0.000 0.220 442 D C 1.360 177.681 176.300 0.035 0.000 0.994 442 D CA 0.403 54.416 54.000 0.022 0.000 0.890 442 D CB 0.068 40.873 40.800 0.008 0.000 0.906 442 D HN 0.229 nan 8.370 nan 0.000 0.530 443 c N 0.906 119.534 118.600 0.047 0.000 2.481 443 c HA 0.170 4.740 4.570 -0.000 0.000 0.275 443 c C 1.662 175.814 174.090 0.104 0.000 1.419 443 c CA -0.340 56.027 56.329 0.063 0.000 1.773 443 c CB -0.890 41.663 42.510 0.072 0.000 1.862 443 c HN 0.201 nan 8.230 nan 0.000 0.530 444 G N -0.980 107.882 108.800 0.104 0.000 2.432 444 G HA2 0.389 4.349 3.960 -0.000 0.000 0.257 444 G HA3 0.389 4.349 3.960 -0.000 0.000 0.257 444 G C -1.021 173.985 174.900 0.177 0.000 1.238 444 G CA 0.024 45.209 45.100 0.141 0.000 0.838 444 G HN 0.399 nan 8.290 nan 0.000 0.547 445 Y N 2.488 122.848 120.300 0.100 0.000 2.308 445 Y HA 0.373 4.923 4.550 -0.000 0.000 0.329 445 Y C 0.289 176.248 175.900 0.098 0.000 1.111 445 Y CA -0.877 57.292 58.100 0.115 0.000 1.179 445 Y CB 0.838 39.408 38.460 0.184 0.000 1.201 445 Y HN 0.480 nan 8.280 nan 0.000 0.483 446 N N 0.000 118.332 118.700 -0.613 0.000 1.763 446 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 446 N CA 0.000 52.779 53.050 -0.452 0.000 0.885 446 N CB 0.000 38.335 38.487 -0.254 0.000 1.341 446 N HN 0.000 nan 8.380 nan 0.000 0.667