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 2f2s_1_C DATA FIRST_RESID 37 DATA SEQUENCE PRGSEVVIVS ATRTPIGSFL GSLSLLPATK LGSIAIQGAI EKAGIPKEEV DATA SEQUENCE KEAYMGNVLQ GGEGQAPTRQ AVLGAGLPIS TPCTTINKVX ASGMKAIMMA DATA SEQUENCE SQSLMCGHQD VMVAGGMESM SNVPYVMNRG STPYGGVKLE DLIVKDGLTD DATA SEQUENCE VYNKIHMGSC AENTAKKLNI ARNEQDAYAI NSYTRSKAAW EAGKFGNEVI DATA SEQUENCE PVTVTVKXXP DVVVKEDEEY KRVDFSKVPK LKTVFQKENG TVTAANASTL DATA SEQUENCE NDGAAALVLM TADAAKRLNV TPLARIVAFA DAAVEPIDFP IAPVYAASMV DATA SEQUENCE LKDVGLKKED IAMWEVNEAF SLVVLANIKM LEIDPQKVNI NGGAVSLGHP DATA SEQUENCE IGMSGARIVG HLTHALKQGE YGLASICNGG GGASAMLIQK 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 37 P HA 0.000 nan 4.420 nan 0.000 0.216 37 P C 0.000 177.289 177.300 -0.019 0.000 1.155 37 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 37 P CB 0.000 31.684 31.700 -0.027 0.000 0.726 38 R N 0.025 120.515 120.500 -0.015 0.000 2.680 38 R HA 0.732 5.094 4.340 0.036 0.000 0.269 38 R C 0.385 176.678 176.300 -0.012 0.000 1.026 38 R CA -0.233 55.859 56.100 -0.013 0.000 0.889 38 R CB 1.012 31.304 30.300 -0.012 0.000 1.241 38 R HN 0.834 nan 8.270 nan 0.000 0.463 39 G N 1.182 109.976 108.800 -0.011 0.000 2.574 39 G HA2 -0.381 3.601 3.960 0.036 0.000 0.301 39 G HA3 -0.381 3.601 3.960 0.036 0.000 0.301 39 G C 0.531 175.424 174.900 -0.012 0.000 1.166 39 G CA 0.491 45.585 45.100 -0.010 0.000 0.971 39 G HN 0.609 nan 8.290 nan 0.000 0.542 40 S N 1.864 117.557 115.700 -0.012 0.000 2.556 40 S HA 0.253 4.744 4.470 0.036 0.000 0.216 40 S C 0.737 175.332 174.600 -0.009 0.000 0.970 40 S CA 0.655 58.847 58.200 -0.014 0.000 0.912 40 S CB 0.036 63.224 63.200 -0.019 0.000 0.790 40 S HN 0.554 nan 8.310 nan 0.000 0.504 41 E N 1.393 121.589 120.200 -0.008 0.000 2.437 41 E HA 0.069 4.440 4.350 0.036 0.000 0.263 41 E C -0.688 175.913 176.600 0.002 0.000 1.030 41 E CA 0.118 56.517 56.400 -0.002 0.000 0.934 41 E CB 0.616 30.312 29.700 -0.007 0.000 0.943 41 E HN -0.014 nan 8.360 nan 0.000 0.444 42 V N 3.682 123.606 119.914 0.016 0.000 2.407 42 V HA 0.238 4.379 4.120 0.036 0.000 0.278 42 V C 0.042 176.138 176.094 0.004 0.000 1.037 42 V CA -0.513 61.797 62.300 0.018 0.000 0.900 42 V CB 1.148 33.000 31.823 0.049 0.000 0.983 42 V HN 0.465 nan 8.190 nan 0.000 0.459 43 V N 3.435 123.342 119.914 -0.012 0.000 2.680 43 V HA 0.647 4.788 4.120 0.036 0.000 0.309 43 V C -0.381 175.692 176.094 -0.034 0.000 1.052 43 V CA -0.947 61.337 62.300 -0.026 0.000 0.908 43 V CB 1.932 33.735 31.823 -0.033 0.000 1.001 43 V HN 0.637 nan 8.190 nan 0.000 0.431 44 I N 3.630 124.172 120.570 -0.047 0.000 2.379 44 I HA 0.198 4.389 4.170 0.036 0.000 0.290 44 I C 0.946 177.026 176.117 -0.063 0.000 1.063 44 I CA -0.048 61.218 61.300 -0.058 0.000 1.351 44 I CB 1.608 39.563 38.000 -0.075 0.000 1.410 44 I HN 0.526 nan 8.210 nan 0.000 0.505 45 V N 4.429 124.314 119.914 -0.049 0.000 3.125 45 V HA 0.035 4.177 4.120 0.036 0.000 0.249 45 V C 0.675 176.747 176.094 -0.037 0.000 1.113 45 V CA 0.882 63.158 62.300 -0.041 0.000 1.106 45 V CB 0.061 31.867 31.823 -0.028 0.000 0.768 45 V HN 0.911 nan 8.190 nan 0.000 0.468 46 S N -1.065 114.614 115.700 -0.035 0.000 2.587 46 S HA 0.833 5.324 4.470 0.036 0.000 0.269 46 S C -1.017 173.578 174.600 -0.008 0.000 1.154 46 S CA -0.116 58.078 58.200 -0.010 0.000 0.824 46 S CB 2.269 65.487 63.200 0.029 0.000 1.118 46 S HN 0.837 nan 8.310 nan 0.000 0.462 47 A N 1.171 124.025 122.820 0.058 0.000 2.485 47 A HA 0.817 5.159 4.320 0.036 0.000 0.285 47 A C -0.383 177.343 177.584 0.236 0.000 1.045 47 A CA -0.239 51.855 52.037 0.096 0.000 0.792 47 A CB 0.827 19.832 19.000 0.009 0.000 1.307 47 A HN 1.823 nan 8.150 nan 0.000 0.406 48 T N -0.292 114.346 114.554 0.140 0.000 2.864 48 T HA 0.912 5.284 4.350 0.036 0.000 0.299 48 T C -0.410 174.342 174.700 0.086 0.000 1.166 48 T CA -0.906 61.266 62.100 0.119 0.000 1.007 48 T CB 1.853 70.774 68.868 0.087 0.000 1.219 48 T HN 1.369 nan 8.240 nan 0.000 0.506 49 R N -0.925 119.620 120.500 0.075 0.000 2.817 49 R HA 0.779 5.141 4.340 0.036 0.000 0.268 49 R C -0.421 175.916 176.300 0.061 0.000 1.027 49 R CA -0.979 55.159 56.100 0.063 0.000 0.928 49 R CB 0.851 31.188 30.300 0.060 0.000 1.228 49 R HN 0.811 nan 8.270 nan 0.000 0.469 50 T N -1.386 113.200 114.554 0.055 0.000 2.847 50 T HA 0.473 4.844 4.350 0.036 0.000 0.279 50 T C -2.220 172.523 174.700 0.071 0.000 0.984 50 T CA -1.830 60.304 62.100 0.057 0.000 0.988 50 T CB 0.977 69.870 68.868 0.042 0.000 1.040 50 T HN 0.385 nan 8.240 nan 0.000 0.528 51 P HA 0.254 nan 4.420 nan 0.000 0.269 51 P C -0.517 176.812 177.300 0.049 0.000 1.215 51 P CA -0.288 62.861 63.100 0.081 0.000 0.780 51 P CB 0.188 31.912 31.700 0.040 0.000 0.898 52 I N 1.456 122.054 120.570 0.047 0.000 2.337 52 I HA 0.257 4.449 4.170 0.036 0.000 0.291 52 I C 1.297 177.430 176.117 0.025 0.000 1.046 52 I CA 0.098 61.421 61.300 0.038 0.000 1.324 52 I CB 0.398 38.423 38.000 0.042 0.000 1.409 52 I HN 0.331 nan 8.210 nan 0.000 0.494 53 G N 4.138 112.953 108.800 0.025 0.000 2.507 53 G HA2 0.342 4.323 3.960 0.036 0.000 0.271 53 G HA3 0.342 4.323 3.960 0.036 0.000 0.271 53 G C -0.236 174.690 174.900 0.044 0.000 1.189 53 G CA -0.333 44.778 45.100 0.017 0.000 0.859 53 G HN 0.545 nan 8.290 nan 0.000 0.542 54 S N -0.554 115.169 115.700 0.038 0.000 2.617 54 S HA 0.272 4.763 4.470 0.036 0.000 0.269 54 S C -0.122 174.554 174.600 0.127 0.000 1.292 54 S CA -0.427 57.823 58.200 0.083 0.000 1.010 54 S CB 0.718 63.954 63.200 0.060 0.000 0.944 54 S HN 0.426 nan 8.310 nan 0.000 0.536 55 F N 3.074 123.029 119.950 0.009 0.000 2.569 55 F HA 0.100 4.649 4.527 0.037 0.000 0.395 55 F C 0.948 176.750 175.800 0.004 0.000 1.028 55 F CA 0.005 58.009 58.000 0.006 0.000 1.158 55 F CB -0.991 38.018 39.000 0.015 0.000 1.023 55 F HN 0.526 nan 8.300 nan 0.000 0.547 56 L N 4.104 125.088 121.223 -0.399 0.000 4.560 56 L HA -0.267 4.094 4.340 0.036 0.000 0.415 56 L C 0.956 177.734 176.870 -0.153 0.000 1.123 56 L CA 0.449 55.072 54.840 -0.363 0.000 0.991 56 L CB -2.269 39.508 42.059 -0.470 0.000 2.127 56 L HN 0.791 nan 8.230 nan 0.000 0.765 57 G N -1.215 107.534 108.800 -0.084 0.000 2.945 57 G HA2 0.399 4.381 3.960 0.036 0.000 0.156 57 G HA3 0.399 4.381 3.960 0.036 0.000 0.156 57 G C 0.934 175.808 174.900 -0.044 0.000 1.375 57 G CA 0.512 45.583 45.100 -0.048 0.000 1.039 57 G HN 0.041 nan 8.290 nan 0.000 0.586 58 S N -0.490 115.189 115.700 -0.035 0.000 2.407 58 S HA -0.083 4.408 4.470 0.036 0.000 0.235 58 S C 1.921 176.505 174.600 -0.027 0.000 1.036 58 S CA 1.203 59.382 58.200 -0.035 0.000 1.013 58 S CB -0.276 62.901 63.200 -0.039 0.000 0.820 58 S HN 0.300 nan 8.310 nan 0.000 0.476 59 L N 0.746 121.956 121.223 -0.021 0.000 2.858 59 L HA 0.182 4.544 4.340 0.036 0.000 0.251 59 L C 2.008 178.867 176.870 -0.018 0.000 1.149 59 L CA 0.240 55.073 54.840 -0.013 0.000 0.955 59 L CB -0.027 42.032 42.059 0.000 0.000 1.289 59 L HN 0.312 nan 8.230 nan 0.000 0.542 60 S N 0.165 115.844 115.700 -0.034 0.000 2.440 60 S HA -0.135 4.357 4.470 0.036 0.000 0.238 60 S C 1.693 176.266 174.600 -0.044 0.000 1.010 60 S CA 0.903 59.071 58.200 -0.053 0.000 0.972 60 S CB -0.317 62.825 63.200 -0.097 0.000 0.774 60 S HN 0.480 nan 8.310 nan 0.000 0.501 61 L N -0.057 121.145 121.223 -0.034 0.000 2.395 61 L HA 0.200 4.561 4.340 0.036 0.000 0.218 61 L C -0.175 176.685 176.870 -0.017 0.000 1.130 61 L CA 0.023 54.848 54.840 -0.026 0.000 0.826 61 L CB -0.257 41.789 42.059 -0.023 0.000 0.941 61 L HN 0.269 nan 8.230 nan 0.000 0.451 62 L N 1.024 122.239 121.223 -0.012 0.000 2.292 62 L HA 0.337 4.699 4.340 0.036 0.000 0.284 62 L C -1.980 174.887 176.870 -0.003 0.000 1.065 62 L CA -2.260 52.577 54.840 -0.005 0.000 0.806 62 L CB -0.006 42.052 42.059 -0.001 0.000 1.175 62 L HN -0.231 nan 8.230 nan 0.000 0.431 63 P HA 0.045 nan 4.420 nan 0.000 0.269 63 P C 0.267 177.569 177.300 0.004 0.000 1.209 63 P CA -0.218 62.882 63.100 0.000 0.000 0.776 63 P CB 0.737 32.437 31.700 0.000 0.000 0.876 64 A N 3.109 125.931 122.820 0.005 0.000 1.948 64 A HA -0.208 4.134 4.320 0.036 0.000 0.220 64 A C 2.054 179.643 177.584 0.009 0.000 1.177 64 A CA 2.634 54.676 52.037 0.007 0.000 0.636 64 A CB -2.068 16.934 19.000 0.004 0.000 0.815 64 A HN 0.671 nan 8.150 nan 0.000 0.449 65 T N -1.918 112.640 114.554 0.007 0.000 2.803 65 T HA -0.187 4.184 4.350 0.036 0.000 0.269 65 T C 1.780 176.486 174.700 0.010 0.000 1.052 65 T CA 1.807 63.912 62.100 0.009 0.000 1.136 65 T CB -0.191 68.681 68.868 0.007 0.000 0.864 65 T HN 0.432 nan 8.240 nan 0.000 0.467 66 K N 1.310 121.716 120.400 0.009 0.000 2.076 66 K HA 0.227 4.569 4.320 0.036 0.000 0.204 66 K C 2.213 178.820 176.600 0.012 0.000 1.051 66 K CA 0.871 57.163 56.287 0.009 0.000 0.949 66 K CB -0.812 31.692 32.500 0.007 0.000 0.726 66 K HN 0.430 nan 8.250 nan 0.000 0.443 67 L N 0.005 121.235 121.223 0.013 0.000 2.043 67 L HA -0.151 4.211 4.340 0.036 0.000 0.212 67 L C 2.443 179.325 176.870 0.020 0.000 1.075 67 L CA 1.644 56.494 54.840 0.017 0.000 0.752 67 L CB -0.989 41.080 42.059 0.018 0.000 0.891 67 L HN 0.485 nan 8.230 nan 0.000 0.432 68 G N -1.093 107.719 108.800 0.019 0.000 2.418 68 G HA2 -0.237 3.744 3.960 0.036 0.000 0.217 68 G HA3 -0.237 3.744 3.960 0.036 0.000 0.217 68 G C 1.721 176.633 174.900 0.020 0.000 1.158 68 G CA 0.903 46.015 45.100 0.020 0.000 0.771 68 G HN 0.358 nan 8.290 nan 0.000 0.545 69 S N 0.603 116.314 115.700 0.017 0.000 2.370 69 S HA -0.102 4.389 4.470 0.036 0.000 0.226 69 S C 2.272 176.883 174.600 0.018 0.000 1.033 69 S CA 1.110 59.319 58.200 0.016 0.000 1.011 69 S CB -0.242 62.966 63.200 0.013 0.000 0.852 69 S HN 0.384 nan 8.310 nan 0.000 0.457 70 I N 1.671 122.252 120.570 0.019 0.000 2.142 70 I HA -0.243 3.949 4.170 0.036 0.000 0.240 70 I C 2.687 178.819 176.117 0.026 0.000 1.078 70 I CA 1.311 62.624 61.300 0.022 0.000 1.343 70 I CB -0.486 37.528 38.000 0.023 0.000 1.046 70 I HN 0.273 nan 8.210 nan 0.000 0.405 71 A N 0.557 123.394 122.820 0.029 0.000 1.933 71 A HA -0.163 4.179 4.320 0.036 0.000 0.218 71 A C 2.312 179.914 177.584 0.030 0.000 1.175 71 A CA 1.527 53.584 52.037 0.034 0.000 0.628 71 A CB -0.843 18.179 19.000 0.036 0.000 0.814 71 A HN 0.403 nan 8.150 nan 0.000 0.444 72 I N -1.012 119.572 120.570 0.024 0.000 2.202 72 I HA -0.281 3.911 4.170 0.036 0.000 0.242 72 I C 2.810 178.938 176.117 0.018 0.000 1.091 72 I CA 1.664 62.976 61.300 0.019 0.000 1.368 72 I CB -0.309 37.701 38.000 0.016 0.000 1.058 72 I HN 0.477 nan 8.210 nan 0.000 0.410 73 Q N 0.667 120.478 119.800 0.018 0.000 2.061 73 Q HA -0.194 4.168 4.340 0.036 0.000 0.204 73 Q C 2.241 178.254 176.000 0.020 0.000 0.984 73 Q CA 1.950 57.763 55.803 0.017 0.000 0.846 73 Q CB -0.326 28.421 28.738 0.016 0.000 0.902 73 Q HN 0.592 nan 8.270 nan 0.000 0.421 74 G N 0.054 108.869 108.800 0.026 0.000 2.440 74 G HA2 -0.260 3.722 3.960 0.036 0.000 0.218 74 G HA3 -0.260 3.722 3.960 0.036 0.000 0.218 74 G C 1.397 176.317 174.900 0.034 0.000 1.154 74 G CA 0.900 46.018 45.100 0.031 0.000 0.767 74 G HN 0.487 nan 8.290 nan 0.000 0.552 75 A N 0.425 123.266 122.820 0.035 0.000 1.929 75 A HA 0.160 4.502 4.320 0.036 0.000 0.216 75 A C 2.376 179.975 177.584 0.024 0.000 1.176 75 A CA 1.057 53.116 52.037 0.036 0.000 0.628 75 A CB -0.263 18.757 19.000 0.033 0.000 0.816 75 A HN 0.363 nan 8.150 nan 0.000 0.444 76 I N -0.403 120.177 120.570 0.017 0.000 2.202 76 I HA -0.248 3.944 4.170 0.036 0.000 0.242 76 I C 2.467 178.592 176.117 0.013 0.000 1.091 76 I CA 1.507 62.813 61.300 0.011 0.000 1.368 76 I CB -0.377 37.627 38.000 0.007 0.000 1.058 76 I HN 0.391 nan 8.210 nan 0.000 0.410 77 E N 0.785 120.994 120.200 0.016 0.000 2.070 77 E HA -0.251 4.120 4.350 0.036 0.000 0.197 77 E C 2.060 178.671 176.600 0.019 0.000 1.004 77 E CA 1.211 57.621 56.400 0.017 0.000 0.805 77 E CB -0.008 29.703 29.700 0.018 0.000 0.744 77 E HN 0.309 nan 8.360 nan 0.000 0.451 78 K N 0.087 120.503 120.400 0.027 0.000 2.283 78 K HA -0.040 4.301 4.320 0.036 0.000 0.202 78 K C 1.948 178.563 176.600 0.026 0.000 1.048 78 K CA 0.866 57.173 56.287 0.033 0.000 0.948 78 K CB -0.155 32.378 32.500 0.054 0.000 0.742 78 K HN 0.101 nan 8.250 nan 0.000 0.458 79 A N 0.685 123.516 122.820 0.018 0.000 1.930 79 A HA 0.040 4.382 4.320 0.036 0.000 0.217 79 A C 1.622 179.208 177.584 0.004 0.000 1.175 79 A CA 1.692 53.733 52.037 0.007 0.000 0.627 79 A CB -0.576 18.425 19.000 0.001 0.000 0.815 79 A HN 0.399 nan 8.150 nan 0.000 0.443 80 G N -0.759 108.045 108.800 0.006 0.000 2.147 80 G HA2 -0.221 3.761 3.960 0.036 0.000 0.244 80 G HA3 -0.221 3.761 3.960 0.036 0.000 0.244 80 G C 0.189 175.090 174.900 0.001 0.000 1.005 80 G CA 0.389 45.491 45.100 0.004 0.000 0.713 80 G HN 1.445 nan 8.290 nan 0.000 0.515 81 I N -2.476 118.094 120.570 0.000 0.000 2.750 81 I HA 0.809 5.000 4.170 0.036 0.000 0.308 81 I C -2.136 173.980 176.117 -0.001 0.000 1.016 81 I CA -3.134 58.165 61.300 -0.002 0.000 1.098 81 I CB 1.479 39.476 38.000 -0.005 0.000 1.279 81 I HN -0.138 nan 8.210 nan 0.000 0.454 82 P HA 0.106 nan 4.420 nan 0.000 0.268 82 P C 0.156 177.455 177.300 -0.002 0.000 1.205 82 P CA -0.393 62.707 63.100 -0.001 0.000 0.771 82 P CB 0.609 32.309 31.700 -0.001 0.000 0.858 83 K N 1.940 122.340 120.400 -0.000 0.000 2.211 83 K HA -0.201 4.140 4.320 0.036 0.000 0.204 83 K C 0.661 177.259 176.600 -0.003 0.000 1.047 83 K CA 1.619 57.906 56.287 -0.001 0.000 0.935 83 K CB -0.282 32.219 32.500 0.001 0.000 0.728 83 K HN 0.256 nan 8.250 nan 0.000 0.452 84 E N 1.123 121.322 120.200 -0.002 0.000 2.418 84 E HA -0.072 4.300 4.350 0.036 0.000 0.197 84 E C 1.521 178.118 176.600 -0.005 0.000 1.026 84 E CA 0.598 56.996 56.400 -0.003 0.000 0.862 84 E CB 0.086 29.785 29.700 -0.002 0.000 0.799 84 E HN 0.353 nan 8.360 nan 0.000 0.518 85 E N 0.073 120.269 120.200 -0.007 0.000 2.216 85 E HA -0.022 4.350 4.350 0.036 0.000 0.192 85 E C 0.173 176.764 176.600 -0.015 0.000 0.988 85 E CA 0.219 56.613 56.400 -0.009 0.000 0.834 85 E CB 0.164 29.858 29.700 -0.009 0.000 0.772 85 E HN 0.077 nan 8.360 nan 0.000 0.479 86 V N 3.453 123.357 119.914 -0.016 0.000 2.450 86 V HA -0.050 4.091 4.120 0.036 0.000 0.281 86 V C 1.361 177.440 176.094 -0.025 0.000 1.019 86 V CA 0.535 62.820 62.300 -0.025 0.000 1.062 86 V CB 0.746 32.556 31.823 -0.022 0.000 0.979 86 V HN 0.056 nan 8.190 nan 0.000 0.477 87 K N 3.558 123.937 120.400 -0.035 0.000 2.348 87 K HA 0.275 4.616 4.320 0.036 0.000 0.194 87 K C 0.509 177.087 176.600 -0.036 0.000 1.052 87 K CA 0.264 56.534 56.287 -0.028 0.000 1.004 87 K CB 1.007 33.494 32.500 -0.022 0.000 0.873 87 K HN 0.794 nan 8.250 nan 0.000 0.523 88 E N -0.581 119.579 120.200 -0.067 0.000 2.390 88 E HA 0.524 4.895 4.350 0.036 0.000 0.280 88 E C -2.021 174.499 176.600 -0.134 0.000 0.992 88 E CA -0.583 55.765 56.400 -0.086 0.000 0.790 88 E CB 2.022 31.655 29.700 -0.110 0.000 1.248 88 E HN 0.035 nan 8.360 nan 0.000 0.447 89 A N 2.594 125.367 122.820 -0.079 0.000 2.393 89 A HA 0.706 5.047 4.320 0.036 0.000 0.306 89 A C -1.954 175.703 177.584 0.123 0.000 1.050 89 A CA -0.506 51.506 52.037 -0.041 0.000 0.724 89 A CB 0.876 19.883 19.000 0.012 0.000 1.248 89 A HN 0.438 nan 8.150 nan 0.000 0.424 90 Y N 1.837 122.133 120.300 -0.006 0.000 2.361 90 Y HA 0.640 5.213 4.550 0.039 0.000 0.337 90 Y C -0.156 175.737 175.900 -0.012 0.000 0.965 90 Y CA -1.854 56.240 58.100 -0.010 0.000 1.091 90 Y CB 1.926 40.376 38.460 -0.017 0.000 1.182 90 Y HN 0.513 nan 8.280 nan 0.000 0.450 91 M N 2.500 122.182 119.600 0.136 0.000 2.259 91 M HA 0.436 4.937 4.480 0.036 0.000 0.304 91 M C 0.433 176.753 176.300 0.033 0.000 1.019 91 M CA -0.794 54.547 55.300 0.069 0.000 0.922 91 M CB 1.850 34.479 32.600 0.049 0.000 1.600 91 M HN 0.782 nan 8.290 nan 0.000 0.433 92 G N 2.402 111.216 108.800 0.022 0.000 2.483 92 G HA2 0.371 4.352 3.960 0.036 0.000 0.248 92 G HA3 0.371 4.352 3.960 0.036 0.000 0.248 92 G C -0.345 174.553 174.900 -0.003 0.000 1.248 92 G CA 0.018 45.118 45.100 0.001 0.000 0.838 92 G HN 0.731 nan 8.290 nan 0.000 0.566 93 N N 0.831 119.521 118.700 -0.016 0.000 3.343 93 N HA 0.048 4.809 4.740 0.036 0.000 0.225 93 N C 0.112 175.602 175.510 -0.033 0.000 1.096 93 N CA -0.541 52.497 53.050 -0.021 0.000 1.040 93 N CB 1.247 39.727 38.487 -0.012 0.000 1.611 93 N HN 0.110 nan 8.380 nan 0.000 0.689 94 V N 2.565 122.453 119.914 -0.045 0.000 2.672 94 V HA 0.286 4.427 4.120 0.036 0.000 0.242 94 V C 0.713 176.772 176.094 -0.058 0.000 1.059 94 V CA 0.863 63.128 62.300 -0.058 0.000 1.081 94 V CB -0.069 31.706 31.823 -0.080 0.000 0.752 94 V HN 0.595 nan 8.190 nan 0.000 0.472 95 L N 1.031 122.221 121.223 -0.055 0.000 2.371 95 L HA 0.352 4.713 4.340 0.036 0.000 0.262 95 L C 0.883 177.730 176.870 -0.039 0.000 1.054 95 L CA 0.088 54.896 54.840 -0.054 0.000 0.924 95 L CB 0.959 42.980 42.059 -0.063 0.000 1.295 95 L HN 0.236 nan 8.230 nan 0.000 0.441 96 Q N 1.311 121.091 119.800 -0.033 0.000 2.424 96 Q HA 0.102 4.463 4.340 0.036 0.000 0.204 96 Q C 1.291 177.279 176.000 -0.019 0.000 0.933 96 Q CA 0.004 55.793 55.803 -0.023 0.000 0.929 96 Q CB 0.428 29.153 28.738 -0.021 0.000 1.037 96 Q HN 0.732 nan 8.270 nan 0.000 0.511 97 G N 0.262 109.048 108.800 -0.023 0.000 2.254 97 G HA2 0.261 4.243 3.960 0.036 0.000 0.253 97 G HA3 0.261 4.243 3.960 0.036 0.000 0.253 97 G C 0.898 175.790 174.900 -0.013 0.000 1.246 97 G CA 0.313 45.402 45.100 -0.018 0.000 0.946 97 G HN 0.351 nan 8.290 nan 0.000 0.474 98 G N 2.025 110.822 108.800 -0.006 0.000 2.205 98 G HA2 -0.290 3.691 3.960 0.036 0.000 0.261 98 G HA3 -0.290 3.691 3.960 0.036 0.000 0.261 98 G C 0.960 175.859 174.900 -0.002 0.000 0.980 98 G CA 0.649 45.748 45.100 -0.002 0.000 0.632 98 G HN 0.694 nan 8.290 nan 0.000 0.533 99 E N 0.626 120.823 120.200 -0.005 0.000 2.409 99 E HA 0.334 4.705 4.350 0.036 0.000 0.198 99 E C 1.635 178.234 176.600 -0.001 0.000 1.024 99 E CA 0.494 56.892 56.400 -0.003 0.000 0.861 99 E CB -0.088 29.609 29.700 -0.004 0.000 0.788 99 E HN 1.655 nan 8.360 nan 0.000 0.521 100 G N 1.518 110.317 108.800 -0.000 0.000 2.756 100 G HA2 -0.305 3.676 3.960 0.036 0.000 0.678 100 G HA3 -0.305 3.676 3.960 0.036 0.000 0.678 100 G C -0.632 174.269 174.900 0.001 0.000 1.349 100 G CA -0.546 44.555 45.100 0.001 0.000 0.847 100 G HN 0.214 nan 8.290 nan 0.000 0.548 101 Q N 0.068 119.869 119.800 0.002 0.000 2.330 101 Q HA 0.443 4.805 4.340 0.036 0.000 0.279 101 Q C 1.117 177.119 176.000 0.004 0.000 1.024 101 Q CA 1.007 56.812 55.803 0.002 0.000 0.900 101 Q CB 0.204 28.944 28.738 0.003 0.000 1.221 101 Q HN 2.468 nan 8.270 nan 0.000 0.396 102 A N 4.449 127.271 122.820 0.003 0.000 2.416 102 A HA -0.129 4.213 4.320 0.036 0.000 0.293 102 A C -1.910 175.679 177.584 0.008 0.000 1.452 102 A CA 0.168 52.209 52.037 0.007 0.000 0.738 102 A CB -1.301 17.704 19.000 0.010 0.000 1.123 102 A HN 0.797 nan 8.150 nan 0.000 0.389 103 P HA -0.156 nan 4.420 nan 0.000 0.216 103 P C 1.714 179.023 177.300 0.014 0.000 1.150 103 P CA 2.042 65.147 63.100 0.007 0.000 0.843 103 P CB -0.062 31.640 31.700 0.003 0.000 0.787 104 T N -0.861 113.705 114.554 0.020 0.000 2.821 104 T HA -0.128 4.243 4.350 0.036 0.000 0.267 104 T C 1.903 176.620 174.700 0.029 0.000 1.046 104 T CA 1.212 63.331 62.100 0.031 0.000 1.139 104 T CB -0.426 68.472 68.868 0.050 0.000 0.871 104 T HN 0.015 nan 8.240 nan 0.000 0.454 105 R N 1.496 122.011 120.500 0.026 0.000 2.083 105 R HA -0.072 4.290 4.340 0.036 0.000 0.237 105 R C 2.409 178.719 176.300 0.016 0.000 1.137 105 R CA 1.653 57.767 56.100 0.022 0.000 0.951 105 R CB -0.468 29.843 30.300 0.019 0.000 0.851 105 R HN 0.482 nan 8.270 nan 0.000 0.434 106 Q N -0.586 119.222 119.800 0.014 0.000 2.030 106 Q HA -0.161 4.200 4.340 0.036 0.000 0.204 106 Q C 2.177 178.184 176.000 0.012 0.000 0.986 106 Q CA 1.899 57.709 55.803 0.011 0.000 0.843 106 Q CB -0.355 28.389 28.738 0.009 0.000 0.904 106 Q HN 0.479 nan 8.270 nan 0.000 0.420 107 A N 0.413 123.241 122.820 0.015 0.000 1.917 107 A HA -0.176 4.166 4.320 0.036 0.000 0.219 107 A C 2.355 179.949 177.584 0.015 0.000 1.182 107 A CA 1.637 53.684 52.037 0.016 0.000 0.633 107 A CB -0.781 18.231 19.000 0.019 0.000 0.819 107 A HN 0.229 nan 8.150 nan 0.000 0.448 108 V N -0.090 119.834 119.914 0.017 0.000 2.283 108 V HA -0.200 3.942 4.120 0.036 0.000 0.243 108 V C 2.560 178.661 176.094 0.011 0.000 1.039 108 V CA 1.835 64.144 62.300 0.014 0.000 1.016 108 V CB -0.616 31.217 31.823 0.017 0.000 0.650 108 V HN 0.572 nan 8.190 nan 0.000 0.449 109 L N 0.269 121.499 121.223 0.011 0.000 2.093 109 L HA -0.073 4.288 4.340 0.036 0.000 0.208 109 L C 2.590 179.466 176.870 0.009 0.000 1.085 109 L CA 1.682 56.528 54.840 0.009 0.000 0.755 109 L CB -1.144 40.921 42.059 0.009 0.000 0.904 109 L HN 0.496 nan 8.230 nan 0.000 0.435 110 G N -0.377 108.429 108.800 0.009 0.000 2.448 110 G HA2 -0.184 3.798 3.960 0.036 0.000 0.219 110 G HA3 -0.184 3.798 3.960 0.036 0.000 0.219 110 G C 1.570 176.476 174.900 0.009 0.000 1.127 110 G CA 0.656 45.761 45.100 0.009 0.000 0.766 110 G HN 0.461 nan 8.290 nan 0.000 0.552 111 A N -0.098 122.728 122.820 0.010 0.000 2.235 111 A HA 0.446 4.787 4.320 0.036 0.000 0.208 111 A C 2.025 179.614 177.584 0.008 0.000 1.172 111 A CA 1.259 53.302 52.037 0.010 0.000 0.786 111 A CB -0.576 18.431 19.000 0.011 0.000 0.804 111 A HN 1.552 nan 8.150 nan 0.000 0.479 112 G N -1.568 107.237 108.800 0.008 0.000 2.160 112 G HA2 -0.193 3.789 3.960 0.036 0.000 0.251 112 G HA3 -0.193 3.789 3.960 0.036 0.000 0.251 112 G C -0.074 174.829 174.900 0.005 0.000 1.008 112 G CA 0.338 45.442 45.100 0.006 0.000 0.724 112 G HN 0.338 nan 8.290 nan 0.000 0.514 113 L N 1.268 122.495 121.223 0.005 0.000 2.466 113 L HA 0.530 4.891 4.340 0.036 0.000 0.257 113 L C -1.037 175.836 176.870 0.004 0.000 1.189 113 L CA -1.865 52.977 54.840 0.004 0.000 0.813 113 L CB 0.090 42.151 42.059 0.003 0.000 1.118 113 L HN 0.007 nan 8.230 nan 0.000 0.471 114 P HA 0.072 nan 4.420 nan 0.000 0.272 114 P C 0.663 177.965 177.300 0.004 0.000 1.230 114 P CA -0.270 62.832 63.100 0.003 0.000 0.788 114 P CB 0.384 32.085 31.700 0.002 0.000 0.949 115 I N -0.733 119.840 120.570 0.005 0.000 3.083 115 I HA -0.107 4.084 4.170 0.036 0.000 0.273 115 I C 1.543 177.664 176.117 0.006 0.000 1.297 115 I CA 1.261 62.565 61.300 0.006 0.000 1.452 115 I CB -1.814 36.189 38.000 0.006 0.000 1.078 115 I HN 0.212 nan 8.210 nan 0.000 0.484 116 S N -0.905 114.798 115.700 0.005 0.000 2.603 116 S HA 0.098 4.590 4.470 0.036 0.000 0.220 116 S C 0.902 175.505 174.600 0.006 0.000 0.967 116 S CA -0.128 58.075 58.200 0.005 0.000 0.920 116 S CB -1.353 61.849 63.200 0.004 0.000 0.773 116 S HN 0.472 nan 8.310 nan 0.000 0.529 117 T N 4.964 119.522 114.554 0.006 0.000 2.775 117 T HA 0.320 4.691 4.350 0.036 0.000 0.287 117 T C -2.593 172.117 174.700 0.016 0.000 0.909 117 T CA -1.003 61.101 62.100 0.006 0.000 1.081 117 T CB 0.347 69.217 68.868 0.003 0.000 0.891 117 T HN 0.206 nan 8.240 nan 0.000 0.544 118 P HA 0.177 nan 4.420 nan 0.000 0.264 118 P C -0.673 176.664 177.300 0.061 0.000 1.183 118 P CA -0.258 62.867 63.100 0.041 0.000 0.763 118 P CB 0.323 32.052 31.700 0.049 0.000 0.807 119 C N 2.237 121.582 119.300 0.076 0.000 2.547 119 C HA 0.670 5.151 4.460 0.036 0.000 0.313 119 C C -0.204 174.851 174.990 0.107 0.000 1.191 119 C CA -0.118 58.959 59.018 0.098 0.000 1.474 119 C CB 1.780 29.555 27.740 0.059 0.000 2.081 119 C HN 0.489 nan 8.230 nan 0.000 0.476 120 T N 1.820 116.461 114.554 0.145 0.000 2.912 120 T HA 0.536 4.908 4.350 0.036 0.000 0.299 120 T C -0.576 174.133 174.700 0.016 0.000 1.052 120 T CA -0.307 61.819 62.100 0.044 0.000 0.996 120 T CB 1.839 70.671 68.868 -0.061 0.000 1.070 120 T HN 0.630 nan 8.240 nan 0.000 0.465 121 T N 3.649 118.190 114.554 -0.021 0.000 2.794 121 T HA 0.581 4.953 4.350 0.036 0.000 0.280 121 T C -0.294 174.371 174.700 -0.059 0.000 0.987 121 T CA -0.682 61.405 62.100 -0.022 0.000 0.993 121 T CB 0.462 69.323 68.868 -0.011 0.000 0.939 121 T HN 0.305 nan 8.240 nan 0.000 0.449 122 I N 3.636 124.172 120.570 -0.058 0.000 2.441 122 I HA 0.431 4.623 4.170 0.036 0.000 0.295 122 I C -0.006 176.081 176.117 -0.050 0.000 0.994 122 I CA -0.955 60.298 61.300 -0.078 0.000 1.144 122 I CB 1.681 39.626 38.000 -0.092 0.000 1.314 122 I HN 0.548 nan 8.210 nan 0.000 0.445 123 N N 5.465 124.135 118.700 -0.049 0.000 2.623 123 N HA 0.208 4.970 4.740 0.036 0.000 0.256 123 N C -0.537 174.952 175.510 -0.035 0.000 1.045 123 N CA -0.229 52.797 53.050 -0.041 0.000 0.863 123 N CB 0.996 39.459 38.487 -0.040 0.000 1.182 123 N HN 0.583 nan 8.380 nan 0.000 0.523 124 K N 4.002 124.384 120.400 -0.030 0.000 3.167 124 K HA 0.232 4.573 4.320 0.036 0.000 0.208 124 K C -0.389 176.195 176.600 -0.026 0.000 1.159 124 K CA -0.436 55.839 56.287 -0.019 0.000 1.018 124 K CB -0.051 32.443 32.500 -0.009 0.000 0.927 124 K HN 0.319 nan 8.250 nan 0.000 0.476 128 S N 0.421 116.121 115.700 0.000 0.000 2.365 128 S HA -0.122 4.370 4.470 0.036 0.000 0.225 128 S C 2.021 176.620 174.600 -0.003 0.000 1.039 128 S CA 2.104 60.298 58.200 -0.010 0.000 1.033 128 S CB -0.414 62.775 63.200 -0.019 0.000 0.887 128 S HN 1.030 nan 8.310 nan 0.000 0.447 129 G N 0.832 109.638 108.800 0.010 0.000 2.408 129 G HA2 -0.155 3.826 3.960 0.036 0.000 0.217 129 G HA3 -0.155 3.826 3.960 0.036 0.000 0.217 129 G C 1.368 176.271 174.900 0.006 0.000 1.150 129 G CA 0.749 45.858 45.100 0.015 0.000 0.776 129 G HN 0.434 nan 8.290 nan 0.000 0.542 130 M N -0.170 119.432 119.600 0.005 0.000 2.132 130 M HA 0.060 4.561 4.480 0.036 0.000 0.263 130 M C 2.483 178.750 176.300 -0.055 0.000 1.065 130 M CA 1.669 56.959 55.300 -0.016 0.000 1.122 130 M CB 0.026 32.628 32.600 0.004 0.000 1.365 130 M HN 0.158 nan 8.290 nan 0.000 0.411 131 K N 0.784 121.160 120.400 -0.039 0.000 2.097 131 K HA -0.042 4.299 4.320 0.036 0.000 0.206 131 K C 1.678 178.245 176.600 -0.056 0.000 1.049 131 K CA 1.786 58.039 56.287 -0.057 0.000 0.933 131 K CB -0.639 31.843 32.500 -0.031 0.000 0.717 131 K HN 0.419 nan 8.250 nan 0.000 0.442 132 A N 0.569 123.379 122.820 -0.018 0.000 1.908 132 A HA -0.128 4.213 4.320 0.036 0.000 0.218 132 A C 2.234 179.858 177.584 0.066 0.000 1.181 132 A CA 1.809 53.880 52.037 0.056 0.000 0.627 132 A CB -0.654 18.389 19.000 0.071 0.000 0.818 132 A HN 0.348 nan 8.150 nan 0.000 0.445 133 I N -1.033 119.517 120.570 -0.033 0.000 2.252 133 I HA -0.283 3.908 4.170 0.036 0.000 0.245 133 I C 2.702 178.681 176.117 -0.230 0.000 1.102 133 I CA 1.513 62.757 61.300 -0.094 0.000 1.385 133 I CB -0.323 37.618 38.000 -0.098 0.000 1.064 133 I HN 0.318 nan 8.210 nan 0.000 0.414 134 M N -0.385 118.979 119.600 -0.393 0.000 2.086 134 M HA -0.214 4.287 4.480 0.036 0.000 0.261 134 M C 2.429 178.491 176.300 -0.398 0.000 1.067 134 M CA 1.986 56.760 55.300 -0.877 0.000 1.116 134 M CB -0.337 31.764 32.600 -0.831 0.000 1.348 134 M HN 0.176 nan 8.290 nan 0.000 0.407 135 M N -0.270 119.270 119.600 -0.100 0.000 2.117 135 M HA -0.141 4.360 4.480 0.036 0.000 0.262 135 M C 2.461 178.914 176.300 0.254 0.000 1.065 135 M CA 1.712 57.077 55.300 0.108 0.000 1.114 135 M CB -0.548 32.102 32.600 0.083 0.000 1.361 135 M HN 0.379 nan 8.290 nan 0.000 0.408 136 A N -0.271 122.674 122.820 0.209 0.000 1.933 136 A HA -0.149 4.193 4.320 0.036 0.000 0.218 136 A C 2.260 179.827 177.584 -0.028 0.000 1.175 136 A CA 2.142 54.156 52.037 -0.040 0.000 0.628 136 A CB -0.811 18.083 19.000 -0.176 0.000 0.814 136 A HN 0.463 nan 8.150 nan 0.000 0.444 137 S N -0.131 115.551 115.700 -0.030 0.000 2.382 137 S HA -0.227 4.265 4.470 0.036 0.000 0.228 137 S C 2.041 176.711 174.600 0.115 0.000 1.027 137 S CA 1.612 59.833 58.200 0.035 0.000 0.991 137 S CB -0.361 62.874 63.200 0.058 0.000 0.823 137 S HN 0.728 nan 8.310 nan 0.000 0.469 138 Q N 0.681 120.575 119.800 0.157 0.000 2.124 138 Q HA -0.083 4.279 4.340 0.036 0.000 0.202 138 Q C 2.446 178.480 176.000 0.056 0.000 0.977 138 Q CA 1.432 57.325 55.803 0.149 0.000 0.850 138 Q CB -0.290 28.557 28.738 0.183 0.000 0.901 138 Q HN 0.492 nan 8.270 nan 0.000 0.429 139 S N 0.509 116.248 115.700 0.065 0.000 2.356 139 S HA -0.112 4.380 4.470 0.036 0.000 0.223 139 S C 1.908 176.477 174.600 -0.052 0.000 1.032 139 S CA 0.805 59.023 58.200 0.030 0.000 1.005 139 S CB -0.217 63.024 63.200 0.068 0.000 0.867 139 S HN 0.290 nan 8.310 nan 0.000 0.449 140 L N 0.770 121.973 121.223 -0.033 0.000 1.990 140 L HA -0.203 4.158 4.340 0.036 0.000 0.213 140 L C 2.792 179.635 176.870 -0.045 0.000 1.072 140 L CA 1.941 56.759 54.840 -0.036 0.000 0.755 140 L CB -0.595 41.449 42.059 -0.024 0.000 0.889 140 L HN 0.402 nan 8.230 nan 0.000 0.432 141 M N -1.306 118.279 119.600 -0.025 0.000 2.106 141 M HA -0.268 4.234 4.480 0.036 0.000 0.259 141 M C 2.338 178.583 176.300 -0.092 0.000 1.068 141 M CA 1.561 56.842 55.300 -0.032 0.000 1.100 141 M CB -0.662 31.943 32.600 0.008 0.000 1.351 141 M HN 0.377 nan 8.290 nan 0.000 0.404 142 C N 0.116 119.306 119.300 -0.184 0.000 2.472 142 C HA 0.127 4.608 4.460 0.036 0.000 0.278 142 C C 1.823 176.591 174.990 -0.371 0.000 1.447 142 C CA 0.740 59.539 59.018 -0.366 0.000 1.773 142 C CB -1.483 25.807 27.740 -0.750 0.000 1.793 142 C HN 0.881 nan 8.230 nan 0.000 0.544 143 G N -0.217 108.457 108.800 -0.209 0.000 2.143 143 G HA2 -0.283 3.699 3.960 0.036 0.000 0.248 143 G HA3 -0.283 3.699 3.960 0.036 0.000 0.248 143 G C 0.278 175.199 174.900 0.035 0.000 0.991 143 G CA 0.738 45.795 45.100 -0.072 0.000 0.689 143 G HN 0.751 nan 8.290 nan 0.000 0.522 144 H N -0.855 118.222 119.070 0.012 0.000 2.525 144 H HA 0.229 4.806 4.556 0.035 0.000 0.275 144 H C 1.185 176.512 175.328 -0.002 0.000 0.984 144 H CA 0.863 56.917 56.048 0.011 0.000 1.264 144 H CB 0.325 30.101 29.762 0.023 0.000 1.432 144 H HN 0.358 nan 8.280 nan 0.000 0.549 145 Q N 0.409 120.256 119.800 0.079 0.000 2.456 145 Q HA 0.064 4.426 4.340 0.036 0.000 0.284 145 Q C -0.337 175.662 176.000 -0.002 0.000 1.061 145 Q CA -0.322 55.495 55.803 0.023 0.000 0.799 145 Q CB 2.159 30.887 28.738 -0.016 0.000 1.445 145 Q HN 0.348 nan 8.270 nan 0.000 0.411 146 D N -1.315 119.079 120.400 -0.009 0.000 2.423 146 D HA 0.130 4.791 4.640 0.036 0.000 0.212 146 D C 0.208 176.493 176.300 -0.026 0.000 1.060 146 D CA 0.298 54.289 54.000 -0.015 0.000 0.872 146 D CB 0.876 41.670 40.800 -0.009 0.000 1.012 146 D HN 0.128 nan 8.370 nan 0.000 0.503 147 V N 0.856 120.750 119.914 -0.033 0.000 2.733 147 V HA 0.488 4.630 4.120 0.036 0.000 0.306 147 V C -0.702 175.355 176.094 -0.061 0.000 1.084 147 V CA -0.593 61.682 62.300 -0.040 0.000 0.905 147 V CB 2.051 33.857 31.823 -0.029 0.000 1.010 147 V HN 0.071 nan 8.190 nan 0.000 0.424 148 M N 3.949 123.503 119.600 -0.077 0.000 2.531 148 M HA 0.681 5.183 4.480 0.036 0.000 0.286 148 M C -1.042 175.205 176.300 -0.089 0.000 1.232 148 M CA -0.991 54.240 55.300 -0.114 0.000 0.877 148 M CB 2.740 35.226 32.600 -0.190 0.000 1.726 148 M HN 0.521 nan 8.290 nan 0.000 0.463 149 V N -0.072 119.789 119.914 -0.089 0.000 2.435 149 V HA 1.011 5.153 4.120 0.036 0.000 0.290 149 V C -0.487 175.571 176.094 -0.060 0.000 1.030 149 V CA -0.550 61.717 62.300 -0.054 0.000 0.881 149 V CB 0.900 32.708 31.823 -0.026 0.000 0.983 149 V HN 0.911 nan 8.190 nan 0.000 0.445 150 A N 2.928 125.729 122.820 -0.032 0.000 2.449 150 A HA 1.079 5.421 4.320 0.036 0.000 0.302 150 A C 0.127 177.721 177.584 0.017 0.000 1.048 150 A CA 0.059 52.099 52.037 0.004 0.000 0.708 150 A CB 1.849 20.844 19.000 -0.008 0.000 1.274 150 A HN 1.998 nan 8.150 nan 0.000 0.410 151 G N -0.429 108.392 108.800 0.036 0.000 2.474 151 G HA2 0.744 4.725 3.960 0.036 0.000 0.234 151 G HA3 0.744 4.725 3.960 0.036 0.000 0.234 151 G C -0.276 174.644 174.900 0.033 0.000 1.204 151 G CA 0.413 45.531 45.100 0.030 0.000 0.939 151 G HN 1.970 nan 8.290 nan 0.000 0.491 152 G N -0.694 108.124 108.800 0.030 0.000 2.646 152 G HA2 0.744 4.725 3.960 0.036 0.000 0.291 152 G HA3 0.744 4.725 3.960 0.036 0.000 0.291 152 G C -0.814 174.100 174.900 0.024 0.000 1.445 152 G CA 0.057 45.172 45.100 0.025 0.000 0.814 152 G HN 1.536 nan 8.290 nan 0.000 0.495 153 M N -0.433 119.177 119.600 0.017 0.000 2.465 153 M HA 0.913 5.415 4.480 0.036 0.000 0.284 153 M C -1.935 174.369 176.300 0.006 0.000 1.212 153 M CA -0.938 54.371 55.300 0.015 0.000 0.910 153 M CB 2.751 35.361 32.600 0.016 0.000 1.725 153 M HN 0.499 nan 8.290 nan 0.000 0.477 154 E N 0.806 121.010 120.200 0.007 0.000 2.388 154 E HA 0.425 4.797 4.350 0.036 0.000 0.289 154 E C -1.966 174.641 176.600 0.010 0.000 0.944 154 E CA -0.107 56.291 56.400 -0.002 0.000 0.792 154 E CB 2.417 32.106 29.700 -0.019 0.000 1.239 154 E HN 0.721 nan 8.360 nan 0.000 0.412 155 S N 5.311 121.018 115.700 0.012 0.000 2.328 155 S HA 0.267 4.759 4.470 0.036 0.000 0.204 155 S C 0.856 175.485 174.600 0.047 0.000 1.475 155 S CA -0.366 57.850 58.200 0.027 0.000 1.148 155 S CB 0.013 63.222 63.200 0.015 0.000 1.077 155 S HN 0.705 nan 8.310 nan 0.000 0.479 156 M N 1.693 121.342 119.600 0.082 0.000 2.213 156 M HA -0.083 4.418 4.480 0.036 0.000 0.263 156 M C 2.258 178.738 176.300 0.301 0.000 1.062 156 M CA 1.243 56.628 55.300 0.142 0.000 1.105 156 M CB -0.525 32.130 32.600 0.091 0.000 1.385 156 M HN 0.544 nan 8.290 nan 0.000 0.417 157 S N 0.828 116.662 115.700 0.223 0.000 2.407 157 S HA -0.123 4.368 4.470 0.036 0.000 0.235 157 S C 1.401 175.986 174.600 -0.025 0.000 1.036 157 S CA 1.223 59.411 58.200 -0.019 0.000 1.013 157 S CB -0.363 62.769 63.200 -0.114 0.000 0.820 157 S HN 0.511 nan 8.310 nan 0.000 0.476 158 N N 0.677 119.385 118.700 0.013 0.000 2.203 158 N HA 0.160 4.922 4.740 0.036 0.000 0.207 158 N C -0.552 174.954 175.510 -0.008 0.000 1.130 158 N CA 0.066 53.112 53.050 -0.007 0.000 0.861 158 N CB 0.685 39.167 38.487 -0.008 0.000 1.005 158 N HN 0.147 nan 8.380 nan 0.000 0.507 159 V N 4.533 124.447 119.914 0.001 0.000 2.529 159 V HA 0.084 4.225 4.120 0.036 0.000 0.292 159 V C -1.464 174.564 176.094 -0.109 0.000 1.028 159 V CA -0.677 61.597 62.300 -0.043 0.000 1.074 159 V CB 0.633 32.428 31.823 -0.046 0.000 0.958 159 V HN 0.134 nan 8.190 nan 0.000 0.481 160 P HA 0.315 nan 4.420 nan 0.000 0.282 160 P C -1.195 175.958 177.300 -0.244 0.000 1.287 160 P CA -0.516 62.522 63.100 -0.104 0.000 0.792 160 P CB 0.720 32.417 31.700 -0.006 0.000 1.163 161 Y N -1.134 119.179 120.300 0.022 0.000 2.376 161 Y HA 0.411 4.982 4.550 0.036 0.000 0.325 161 Y C 0.797 176.702 175.900 0.010 0.000 1.199 161 Y CA -0.438 57.672 58.100 0.018 0.000 1.206 161 Y CB 1.327 39.799 38.460 0.019 0.000 1.229 161 Y HN 0.123 nan 8.280 nan 0.000 0.480 162 V N 0.874 120.885 119.914 0.161 0.000 2.864 162 V HA 0.666 4.807 4.120 0.036 0.000 0.314 162 V C -0.713 175.427 176.094 0.078 0.000 1.073 162 V CA -1.148 61.205 62.300 0.087 0.000 0.956 162 V CB 2.040 33.888 31.823 0.042 0.000 1.023 162 V HN 0.863 nan 8.190 nan 0.000 0.435 163 M N 3.359 122.990 119.600 0.051 0.000 2.326 163 M HA 0.567 5.068 4.480 0.036 0.000 0.306 163 M C -0.859 175.455 176.300 0.024 0.000 1.054 163 M CA -0.530 54.791 55.300 0.035 0.000 0.922 163 M CB 1.695 34.312 32.600 0.028 0.000 1.632 163 M HN 0.909 nan 8.290 nan 0.000 0.436 164 N N 3.450 122.162 118.700 0.020 0.000 2.395 164 N HA 0.068 4.830 4.740 0.036 0.000 0.246 164 N C -0.503 175.015 175.510 0.013 0.000 1.246 164 N CA 0.176 53.235 53.050 0.015 0.000 0.879 164 N CB 0.477 38.972 38.487 0.013 0.000 1.098 164 N HN 0.604 nan 8.380 nan 0.000 0.444 165 R N 0.632 121.139 120.500 0.011 0.000 2.543 165 R HA 0.443 4.804 4.340 0.036 0.000 0.277 165 R C 0.597 176.904 176.300 0.011 0.000 1.074 165 R CA 0.469 56.576 56.100 0.010 0.000 1.076 165 R CB -0.025 30.280 30.300 0.009 0.000 0.993 165 R HN 0.761 nan 8.270 nan 0.000 0.459 166 G N 1.239 110.046 108.800 0.011 0.000 2.318 166 G HA2 -0.185 3.797 3.960 0.036 0.000 0.367 166 G HA3 -0.185 3.797 3.960 0.036 0.000 0.367 166 G C -1.185 173.724 174.900 0.014 0.000 1.260 166 G CA -0.596 44.511 45.100 0.012 0.000 1.055 166 G HN 0.590 nan 8.290 nan 0.000 0.484 167 S N 1.088 116.797 115.700 0.016 0.000 2.516 167 S HA 0.479 4.971 4.470 0.036 0.000 0.282 167 S C 1.072 175.686 174.600 0.024 0.000 1.286 167 S CA 0.624 58.837 58.200 0.021 0.000 1.066 167 S CB 0.380 63.594 63.200 0.023 0.000 0.884 167 S HN 1.559 nan 8.310 nan 0.000 0.491 168 T N 3.604 118.173 114.554 0.024 0.000 2.784 168 T HA 0.257 4.628 4.350 0.036 0.000 0.291 168 T C -2.159 172.564 174.700 0.038 0.000 0.942 168 T CA -1.406 60.708 62.100 0.022 0.000 1.161 168 T CB -0.157 68.720 68.868 0.015 0.000 0.885 168 T HN 0.306 nan 8.240 nan 0.000 0.534 169 P HA 0.131 nan 4.420 nan 0.000 0.275 169 P C -0.476 176.873 177.300 0.081 0.000 1.227 169 P CA -0.672 62.467 63.100 0.066 0.000 0.781 169 P CB 0.352 32.082 31.700 0.050 0.000 0.906 170 Y N 1.819 122.120 120.300 0.002 0.000 2.712 170 Y HA 0.265 4.836 4.550 0.035 0.000 0.333 170 Y C 1.582 177.483 175.900 0.001 0.000 1.225 170 Y CA 1.895 59.996 58.100 0.001 0.000 1.499 170 Y CB -0.058 38.403 38.460 0.001 0.000 1.288 170 Y HN 0.859 nan 8.280 nan 0.000 0.575 171 G N 2.236 110.633 108.800 -0.672 0.000 2.194 171 G HA2 0.124 4.106 3.960 0.036 0.000 0.236 171 G HA3 0.124 4.106 3.960 0.036 0.000 0.236 171 G C 0.633 175.406 174.900 -0.212 0.000 0.987 171 G CA 0.188 45.011 45.100 -0.461 0.000 0.635 171 G HN 2.190 nan 8.290 nan 0.000 0.520 172 G N -2.394 106.320 108.800 -0.144 0.000 2.409 172 G HA2 0.425 4.407 3.960 0.036 0.000 0.421 172 G HA3 0.425 4.407 3.960 0.036 0.000 0.421 172 G C -0.685 174.188 174.900 -0.045 0.000 1.259 172 G CA 0.356 45.404 45.100 -0.086 0.000 1.011 172 G HN 1.800 nan 8.290 nan 0.000 0.497 173 V N 0.126 120.020 119.914 -0.034 0.000 2.882 173 V HA 0.563 4.704 4.120 0.036 0.000 0.295 173 V C -0.544 175.540 176.094 -0.016 0.000 1.273 173 V CA -0.978 61.313 62.300 -0.016 0.000 0.949 173 V CB 1.909 33.728 31.823 -0.006 0.000 1.071 173 V HN 0.951 nan 8.190 nan 0.000 0.432 174 K N 5.758 126.154 120.400 -0.006 0.000 2.363 174 K HA 0.261 4.603 4.320 0.036 0.000 0.289 174 K C -0.261 176.347 176.600 0.014 0.000 1.063 174 K CA -0.408 55.879 56.287 -0.001 0.000 0.967 174 K CB 0.365 32.871 32.500 0.011 0.000 0.987 174 K HN 0.596 nan 8.250 nan 0.000 0.473 175 L N 5.057 126.284 121.223 0.007 0.000 2.745 175 L HA -0.069 4.293 4.340 0.036 0.000 0.273 175 L C 0.807 177.749 176.870 0.120 0.000 1.156 175 L CA 1.104 55.970 54.840 0.043 0.000 0.982 175 L CB -0.500 41.554 42.059 -0.008 0.000 1.295 175 L HN 0.506 nan 8.230 nan 0.000 0.483 176 E N 2.238 122.514 120.200 0.128 0.000 2.390 176 E HA 0.023 4.394 4.350 0.036 0.000 0.261 176 E C -0.212 176.524 176.600 0.226 0.000 1.076 176 E CA -0.402 56.087 56.400 0.148 0.000 0.905 176 E CB 1.053 30.796 29.700 0.073 0.000 0.984 176 E HN 0.349 nan 8.360 nan 0.000 0.427 177 D N 2.601 123.103 120.400 0.171 0.000 2.313 177 D HA 0.062 4.724 4.640 0.036 0.000 0.239 177 D C 0.862 177.117 176.300 -0.076 0.000 1.142 177 D CA -0.126 53.862 54.000 -0.019 0.000 0.847 177 D CB 0.988 41.806 40.800 0.030 0.000 1.082 177 D HN 0.415 nan 8.370 nan 0.000 0.480 178 L N 3.923 125.061 121.223 -0.141 0.000 2.187 178 L HA -0.168 4.194 4.340 0.036 0.000 0.213 178 L C 2.190 178.995 176.870 -0.109 0.000 1.100 178 L CA 0.715 55.493 54.840 -0.103 0.000 0.765 178 L CB -0.124 41.876 42.059 -0.098 0.000 0.904 178 L HN 0.575 nan 8.230 nan 0.000 0.437 179 I N -1.091 119.400 120.570 -0.132 0.000 2.179 179 I HA -0.273 3.918 4.170 0.036 0.000 0.242 179 I C 2.382 178.428 176.117 -0.119 0.000 1.088 179 I CA 1.140 62.361 61.300 -0.131 0.000 1.357 179 I CB -0.260 37.648 38.000 -0.154 0.000 1.051 179 I HN 0.019 nan 8.210 nan 0.000 0.409 180 V N 0.937 120.801 119.914 -0.083 0.000 2.283 180 V HA -0.256 3.886 4.120 0.036 0.000 0.243 180 V C 2.477 178.522 176.094 -0.082 0.000 1.039 180 V CA 2.094 64.358 62.300 -0.061 0.000 1.016 180 V CB -0.690 31.141 31.823 0.013 0.000 0.650 180 V HN 0.368 nan 8.190 nan 0.000 0.449 181 K N 0.472 120.836 120.400 -0.059 0.000 2.025 181 K HA -0.164 4.177 4.320 0.036 0.000 0.207 181 K C 1.569 178.118 176.600 -0.085 0.000 1.049 181 K CA 2.075 58.327 56.287 -0.059 0.000 0.933 181 K CB -0.269 32.212 32.500 -0.032 0.000 0.714 181 K HN 0.415 nan 8.250 nan 0.000 0.438 182 D N -1.413 118.933 120.400 -0.089 0.000 2.355 182 D HA 0.116 4.778 4.640 0.036 0.000 0.206 182 D C 1.536 177.765 176.300 -0.118 0.000 1.010 182 D CA 0.957 54.900 54.000 -0.095 0.000 0.875 182 D CB 0.492 41.246 40.800 -0.078 0.000 0.966 182 D HN 0.413 nan 8.370 nan 0.000 0.512 183 G N -0.253 108.465 108.800 -0.137 0.000 2.576 183 G HA2 0.098 4.079 3.960 0.036 0.000 0.210 183 G HA3 0.098 4.079 3.960 0.036 0.000 0.210 183 G C 1.217 175.992 174.900 -0.209 0.000 1.143 183 G CA 0.018 45.019 45.100 -0.165 0.000 0.819 183 G HN 0.215 nan 8.290 nan 0.000 0.534 184 L N 0.728 121.807 121.223 -0.240 0.000 3.086 184 L HA 0.293 4.655 4.340 0.036 0.000 0.274 184 L C -0.165 176.454 176.870 -0.419 0.000 1.184 184 L CA 0.030 54.644 54.840 -0.377 0.000 1.002 184 L CB 1.289 43.047 42.059 -0.502 0.000 1.383 184 L HN -0.082 nan 8.230 nan 0.000 0.582 185 T N -0.160 114.246 114.554 -0.247 0.000 2.758 185 T HA 0.190 4.561 4.350 0.036 0.000 0.285 185 T C -0.588 174.032 174.700 -0.133 0.000 0.981 185 T CA -0.355 61.647 62.100 -0.163 0.000 0.965 185 T CB 1.977 70.783 68.868 -0.104 0.000 0.927 185 T HN -0.014 nan 8.240 nan 0.000 0.448 186 D N 2.418 122.771 120.400 -0.079 0.000 2.383 186 D HA 0.150 4.812 4.640 0.036 0.000 0.252 186 D C 1.251 177.459 176.300 -0.155 0.000 1.166 186 D CA -0.299 53.666 54.000 -0.058 0.000 0.879 186 D CB 0.898 41.746 40.800 0.080 0.000 1.164 186 D HN 0.164 nan 8.370 nan 0.000 0.462 187 V N 3.942 123.618 119.914 -0.397 0.000 2.407 187 V HA -0.269 3.872 4.120 0.036 0.000 0.248 187 V C 1.216 177.022 176.094 -0.480 0.000 1.055 187 V CA 1.595 63.544 62.300 -0.584 0.000 1.049 187 V CB -0.925 30.335 31.823 -0.938 0.000 0.662 187 V HN 0.670 nan 8.190 nan 0.000 0.455 188 Y N -0.006 120.303 120.300 0.015 0.000 2.230 188 Y HA 0.072 4.623 4.550 0.001 0.000 0.294 188 Y C 2.431 178.343 175.900 0.020 0.000 1.120 188 Y CA 0.826 58.937 58.100 0.017 0.000 1.129 188 Y CB -0.672 37.800 38.460 0.020 0.000 1.040 188 Y HN 0.189 nan 8.280 nan 0.000 0.519 189 N N 0.564 119.362 118.700 0.163 0.000 2.457 189 N HA -0.077 4.685 4.740 0.036 0.000 0.180 189 N C 0.021 175.566 175.510 0.058 0.000 1.050 189 N CA 0.685 53.796 53.050 0.101 0.000 0.906 189 N CB -0.042 38.508 38.487 0.105 0.000 0.968 189 N HN 0.263 nan 8.380 nan 0.000 0.445 190 K N 0.485 120.900 120.400 0.025 0.000 3.117 190 K HA -0.154 4.188 4.320 0.036 0.000 0.269 190 K C -0.508 176.113 176.600 0.034 0.000 1.098 190 K CA 0.474 56.767 56.287 0.009 0.000 0.785 190 K CB -1.678 30.830 32.500 0.013 0.000 1.242 190 K HN 0.456 nan 8.250 nan 0.000 0.491 191 I N -4.373 116.224 120.570 0.047 0.000 2.969 191 I HA 0.419 4.610 4.170 0.036 0.000 0.307 191 I C 0.516 176.688 176.117 0.093 0.000 1.149 191 I CA -1.326 60.025 61.300 0.084 0.000 1.008 191 I CB 1.598 39.649 38.000 0.085 0.000 1.232 191 I HN -0.058 nan 8.210 nan 0.000 0.435 192 H N 4.198 123.289 119.070 0.035 0.000 3.016 192 H HA 0.083 4.662 4.556 0.038 0.000 0.345 192 H C 0.823 176.114 175.328 -0.062 0.000 1.066 192 H CA 0.472 56.517 56.048 -0.005 0.000 1.390 192 H CB 1.176 30.960 29.762 0.037 0.000 1.344 192 H HN 0.679 nan 8.280 nan 0.000 0.605 193 M N 3.683 123.285 119.600 0.003 0.000 2.143 193 M HA -0.152 4.350 4.480 0.036 0.000 0.258 193 M C 2.418 178.775 176.300 0.094 0.000 1.071 193 M CA 1.631 57.069 55.300 0.230 0.000 1.088 193 M CB -1.718 31.013 32.600 0.218 0.000 1.360 193 M HN 0.786 nan 8.290 nan 0.000 0.404 194 G N -0.434 108.246 108.800 -0.201 0.000 2.442 194 G HA2 -0.190 3.792 3.960 0.036 0.000 0.219 194 G HA3 -0.190 3.792 3.960 0.036 0.000 0.219 194 G C 1.660 176.160 174.900 -0.666 0.000 1.141 194 G CA 1.301 45.679 45.100 -1.204 0.000 0.763 194 G HN 0.542 nan 8.290 nan 0.000 0.554 195 S N -0.416 115.099 115.700 -0.308 0.000 2.428 195 S HA -0.096 4.396 4.470 0.036 0.000 0.230 195 S C 2.302 176.839 174.600 -0.104 0.000 1.014 195 S CA 0.901 59.048 58.200 -0.088 0.000 0.957 195 S CB -0.253 62.969 63.200 0.036 0.000 0.784 195 S HN 0.525 nan 8.310 nan 0.000 0.499 196 C N 1.986 121.231 119.300 -0.092 0.000 2.457 196 C HA 0.155 4.636 4.460 0.036 0.000 0.278 196 C C 3.059 177.862 174.990 -0.312 0.000 1.309 196 C CA 0.254 59.206 59.018 -0.110 0.000 1.735 196 C CB -1.503 26.287 27.740 0.083 0.000 1.992 196 C HN 0.675 nan 8.230 nan 0.000 0.493 197 A N 0.740 123.296 122.820 -0.441 0.000 1.908 197 A HA -0.237 4.104 4.320 0.036 0.000 0.218 197 A C 1.986 179.369 177.584 -0.334 0.000 1.181 197 A CA 2.096 53.802 52.037 -0.552 0.000 0.627 197 A CB -0.577 17.817 19.000 -1.010 0.000 0.818 197 A HN 0.581 nan 8.150 nan 0.000 0.445 198 E N 0.022 120.074 120.200 -0.246 0.000 2.204 198 E HA -0.158 4.214 4.350 0.036 0.000 0.195 198 E C 1.967 178.501 176.600 -0.110 0.000 0.990 198 E CA 0.970 57.291 56.400 -0.133 0.000 0.821 198 E CB -0.239 29.422 29.700 -0.065 0.000 0.750 198 E HN 0.681 nan 8.360 nan 0.000 0.477 199 N N -0.710 117.916 118.700 -0.124 0.000 2.069 199 N HA -0.152 4.609 4.740 0.036 0.000 0.191 199 N C 1.254 176.699 175.510 -0.110 0.000 1.031 199 N CA 1.837 54.826 53.050 -0.101 0.000 0.852 199 N CB 0.026 38.453 38.487 -0.100 0.000 1.018 199 N HN 0.160 nan 8.380 nan 0.000 0.423 200 T N 0.459 114.919 114.554 -0.156 0.000 2.985 200 T HA 0.136 4.508 4.350 0.036 0.000 0.266 200 T C 1.875 176.508 174.700 -0.112 0.000 1.076 200 T CA 0.713 62.727 62.100 -0.143 0.000 1.135 200 T CB -0.094 68.657 68.868 -0.195 0.000 0.890 200 T HN 0.369 nan 8.240 nan 0.000 0.480 201 A N 1.768 124.522 122.820 -0.111 0.000 1.845 201 A HA 0.149 4.491 4.320 0.036 0.000 0.215 201 A C 1.834 179.383 177.584 -0.057 0.000 1.195 201 A CA 1.571 53.561 52.037 -0.078 0.000 0.616 201 A CB -0.887 18.071 19.000 -0.069 0.000 0.832 201 A HN 0.497 nan 8.150 nan 0.000 0.443 202 K N 0.199 120.567 120.400 -0.054 0.000 2.127 202 K HA 0.528 4.869 4.320 0.036 0.000 0.261 202 K C 0.259 176.833 176.600 -0.042 0.000 1.129 202 K CA 0.560 56.824 56.287 -0.039 0.000 0.993 202 K CB -0.420 32.061 32.500 -0.032 0.000 1.410 202 K HN 0.668 nan 8.250 nan 0.000 0.380 203 K N 0.254 120.630 120.400 -0.040 0.000 1.723 203 K HA 0.004 4.345 4.320 0.036 0.000 0.129 203 K C 0.601 177.178 176.600 -0.038 0.000 2.520 203 K CA 0.004 56.268 56.287 -0.038 0.000 1.153 203 K CB -0.361 32.111 32.500 -0.047 0.000 2.797 203 K HN 0.282 nan 8.250 nan 0.000 0.359 204 L N 2.616 123.811 121.223 -0.047 0.000 2.591 204 L HA 0.182 4.543 4.340 0.036 0.000 0.228 204 L C 0.178 177.023 176.870 -0.041 0.000 1.133 204 L CA 0.866 55.678 54.840 -0.048 0.000 0.880 204 L CB -0.795 41.226 42.059 -0.063 0.000 1.033 204 L HN 0.520 nan 8.230 nan 0.000 0.450 205 N N 1.711 120.389 118.700 -0.037 0.000 2.607 205 N HA -0.230 4.532 4.740 0.036 0.000 0.285 205 N C -0.424 175.067 175.510 -0.031 0.000 1.151 205 N CA 0.319 53.351 53.050 -0.030 0.000 0.749 205 N CB -0.615 37.858 38.487 -0.023 0.000 0.923 205 N HN 0.261 nan 8.380 nan 0.000 0.552 206 I N 2.235 122.784 120.570 -0.035 0.000 2.371 206 I HA 0.315 4.507 4.170 0.036 0.000 0.282 206 I C 0.955 177.062 176.117 -0.017 0.000 1.031 206 I CA -0.524 60.758 61.300 -0.030 0.000 1.180 206 I CB 1.217 39.190 38.000 -0.045 0.000 1.336 206 I HN 0.330 nan 8.210 nan 0.000 0.467 207 A N 5.373 128.189 122.820 -0.007 0.000 2.366 207 A HA 0.251 4.593 4.320 0.036 0.000 0.249 207 A C 1.570 179.163 177.584 0.015 0.000 1.084 207 A CA -0.287 51.752 52.037 0.003 0.000 0.794 207 A CB 0.316 19.319 19.000 0.004 0.000 1.034 207 A HN 0.890 nan 8.150 nan 0.000 0.491 208 R N 0.291 120.804 120.500 0.022 0.000 2.174 208 R HA -0.220 4.141 4.340 0.036 0.000 0.253 208 R C 1.126 177.454 176.300 0.047 0.000 1.165 208 R CA 2.544 58.667 56.100 0.038 0.000 0.984 208 R CB -0.183 30.138 30.300 0.035 0.000 0.873 208 R HN 0.813 nan 8.270 nan 0.000 0.456 209 N N 0.161 118.883 118.700 0.036 0.000 2.251 209 N HA -0.101 4.661 4.740 0.036 0.000 0.181 209 N C 1.297 176.834 175.510 0.045 0.000 1.019 209 N CA 1.511 54.584 53.050 0.037 0.000 0.862 209 N CB -0.105 38.397 38.487 0.025 0.000 0.992 209 N HN 0.487 nan 8.380 nan 0.000 0.429 210 E N 1.061 121.284 120.200 0.039 0.000 2.097 210 E HA -0.232 4.140 4.350 0.036 0.000 0.196 210 E C 1.712 178.364 176.600 0.088 0.000 1.000 210 E CA 1.008 57.437 56.400 0.049 0.000 0.804 210 E CB -0.386 29.329 29.700 0.025 0.000 0.740 210 E HN 0.410 nan 8.360 nan 0.000 0.454 211 Q N 0.766 120.614 119.800 0.080 0.000 2.030 211 Q HA -0.192 4.169 4.340 0.036 0.000 0.204 211 Q C 1.498 177.604 176.000 0.176 0.000 0.986 211 Q CA 1.936 57.810 55.803 0.118 0.000 0.843 211 Q CB -0.089 28.705 28.738 0.093 0.000 0.904 211 Q HN 0.490 nan 8.270 nan 0.000 0.420 212 D N -1.481 118.999 120.400 0.133 0.000 2.369 212 D HA 0.134 4.796 4.640 0.036 0.000 0.211 212 D C 1.227 177.579 176.300 0.087 0.000 1.077 212 D CA 0.592 54.676 54.000 0.140 0.000 0.842 212 D CB 0.041 40.922 40.800 0.136 0.000 0.947 212 D HN 0.162 nan 8.370 nan 0.000 0.509 213 A N 0.412 123.272 122.820 0.067 0.000 1.865 213 A HA -0.216 4.125 4.320 0.036 0.000 0.217 213 A C 2.079 179.672 177.584 0.016 0.000 1.191 213 A CA 1.378 53.425 52.037 0.018 0.000 0.623 213 A CB -1.339 17.679 19.000 0.030 0.000 0.826 213 A HN 0.344 nan 8.150 nan 0.000 0.444 214 Y N 0.573 120.880 120.300 0.011 0.000 2.081 214 Y HA -0.201 4.371 4.550 0.037 0.000 0.280 214 Y C 2.743 178.672 175.900 0.048 0.000 1.163 214 Y CA 1.754 59.867 58.100 0.022 0.000 1.135 214 Y CB -0.561 37.916 38.460 0.028 0.000 0.970 214 Y HN 0.329 nan 8.280 nan 0.000 0.498 215 A N 0.308 123.238 122.820 0.183 0.000 1.917 215 A HA -0.243 4.099 4.320 0.036 0.000 0.219 215 A C 2.150 179.851 177.584 0.195 0.000 1.182 215 A CA 2.288 54.443 52.037 0.197 0.000 0.633 215 A CB -1.413 17.772 19.000 0.308 0.000 0.819 215 A HN 0.733 nan 8.150 nan 0.000 0.448 216 I N -0.704 119.900 120.570 0.056 0.000 2.353 216 I HA -0.115 4.077 4.170 0.036 0.000 0.248 216 I C 1.732 177.711 176.117 -0.230 0.000 1.119 216 I CA 2.326 63.535 61.300 -0.151 0.000 1.417 216 I CB -0.844 36.790 38.000 -0.610 0.000 1.078 216 I HN 0.286 nan 8.210 nan 0.000 0.421 217 N N 0.818 119.369 118.700 -0.249 0.000 2.137 217 N HA -0.287 4.474 4.740 0.036 0.000 0.190 217 N C 1.961 177.319 175.510 -0.252 0.000 1.017 217 N CA 1.990 54.880 53.050 -0.266 0.000 0.859 217 N CB -0.367 37.930 38.487 -0.316 0.000 1.002 217 N HN 0.574 nan 8.380 nan 0.000 0.428 218 S N -1.435 114.083 115.700 -0.305 0.000 2.345 218 S HA -0.073 4.419 4.470 0.036 0.000 0.219 218 S C 1.729 176.297 174.600 -0.054 0.000 1.031 218 S CA 0.727 58.792 58.200 -0.226 0.000 0.984 218 S CB -0.656 62.383 63.200 -0.269 0.000 0.874 218 S HN 0.485 nan 8.310 nan 0.000 0.451 219 Y N 2.177 122.533 120.300 0.094 0.000 2.151 219 Y HA -0.157 4.414 4.550 0.036 0.000 0.284 219 Y C 2.979 179.038 175.900 0.264 0.000 1.166 219 Y CA 1.944 60.196 58.100 0.252 0.000 1.163 219 Y CB -1.103 37.607 38.460 0.417 0.000 0.974 219 Y HN 0.301 nan 8.280 nan 0.000 0.511 220 T N -0.250 114.511 114.554 0.345 0.000 2.684 220 T HA -0.204 4.167 4.350 0.036 0.000 0.267 220 T C 1.892 176.671 174.700 0.131 0.000 1.036 220 T CA 1.645 63.887 62.100 0.237 0.000 1.148 220 T CB -0.265 68.653 68.868 0.083 0.000 0.863 220 T HN 0.302 nan 8.240 nan 0.000 0.436 221 R N 0.788 121.321 120.500 0.055 0.000 2.092 221 R HA 0.006 4.367 4.340 0.036 0.000 0.231 221 R C 2.969 179.285 176.300 0.028 0.000 1.119 221 R CA 1.330 57.440 56.100 0.017 0.000 0.970 221 R CB -0.287 29.999 30.300 -0.022 0.000 0.864 221 R HN 0.258 nan 8.270 nan 0.000 0.440 222 S N 0.847 116.573 115.700 0.044 0.000 2.348 222 S HA -0.140 4.352 4.470 0.036 0.000 0.221 222 S C 1.793 176.353 174.600 -0.068 0.000 1.033 222 S CA 0.982 59.198 58.200 0.027 0.000 1.010 222 S CB -0.129 63.072 63.200 0.003 0.000 0.891 222 S HN 0.243 nan 8.310 nan 0.000 0.442 223 K N 1.811 122.199 120.400 -0.020 0.000 2.044 223 K HA -0.130 4.212 4.320 0.036 0.000 0.210 223 K C 2.220 178.886 176.600 0.109 0.000 1.049 223 K CA 1.597 57.925 56.287 0.069 0.000 0.927 223 K CB -0.601 32.103 32.500 0.339 0.000 0.713 223 K HN 0.290 nan 8.250 nan 0.000 0.443 224 A N 1.045 123.917 122.820 0.086 0.000 1.883 224 A HA -0.146 4.195 4.320 0.036 0.000 0.217 224 A C 2.408 179.986 177.584 -0.010 0.000 1.186 224 A CA 2.404 54.470 52.037 0.048 0.000 0.624 224 A CB -0.809 18.209 19.000 0.029 0.000 0.822 224 A HN 0.516 nan 8.150 nan 0.000 0.444 225 A N -1.535 121.241 122.820 -0.074 0.000 1.858 225 A HA -0.154 4.187 4.320 0.036 0.000 0.216 225 A C 2.017 179.436 177.584 -0.275 0.000 1.190 225 A CA 1.406 53.273 52.037 -0.283 0.000 0.617 225 A CB -1.007 17.750 19.000 -0.405 0.000 0.827 225 A HN 0.734 nan 8.150 nan 0.000 0.443 226 W N 0.135 121.422 121.300 -0.021 0.000 2.335 226 W HA -0.154 4.527 4.660 0.035 0.000 0.311 226 W C 2.440 178.985 176.519 0.044 0.000 1.213 226 W CA 1.571 58.959 57.345 0.072 0.000 1.274 226 W CB -0.164 29.274 29.460 -0.036 0.000 1.148 226 W HN 0.447 nan 8.180 nan 0.000 0.498 227 E N -0.524 119.836 120.200 0.268 0.000 2.110 227 E HA -0.173 4.199 4.350 0.036 0.000 0.193 227 E C 2.014 178.672 176.600 0.097 0.000 0.988 227 E CA 1.170 57.680 56.400 0.183 0.000 0.804 227 E CB -0.405 29.385 29.700 0.149 0.000 0.745 227 E HN 0.203 nan 8.360 nan 0.000 0.458 228 A N 0.199 123.035 122.820 0.026 0.000 2.259 228 A HA 0.266 4.607 4.320 0.036 0.000 0.208 228 A C 1.581 179.126 177.584 -0.065 0.000 1.201 228 A CA 0.705 52.725 52.037 -0.028 0.000 0.824 228 A CB -0.442 18.519 19.000 -0.066 0.000 0.838 228 A HN 0.324 nan 8.150 nan 0.000 0.485 229 G N -0.213 108.563 108.800 -0.041 0.000 2.155 229 G HA2 -0.322 3.660 3.960 0.036 0.000 0.257 229 G HA3 -0.322 3.660 3.960 0.036 0.000 0.257 229 G C 0.876 175.649 174.900 -0.212 0.000 0.983 229 G CA 0.811 45.874 45.100 -0.060 0.000 0.676 229 G HN 0.556 nan 8.290 nan 0.000 0.528 230 K N -1.016 119.140 120.400 -0.406 0.000 2.362 230 K HA 0.128 4.470 4.320 0.036 0.000 0.200 230 K C 0.962 177.102 176.600 -0.767 0.000 1.046 230 K CA 0.845 56.772 56.287 -0.600 0.000 0.952 230 K CB -0.087 31.991 32.500 -0.703 0.000 0.753 230 K HN 0.452 nan 8.250 nan 0.000 0.466 231 F N -0.799 118.866 119.950 -0.476 0.000 2.647 231 F HA 0.221 4.770 4.527 0.036 0.000 0.300 231 F C 1.761 177.362 175.800 -0.331 0.000 1.106 231 F CA -0.542 57.142 58.000 -0.526 0.000 1.313 231 F CB 0.227 38.585 39.000 -1.070 0.000 1.007 231 F HN -0.049 nan 8.300 nan 0.000 0.536 232 G N 0.159 108.882 108.800 -0.128 0.000 2.448 232 G HA2 -0.213 3.768 3.960 0.036 0.000 0.218 232 G HA3 -0.213 3.768 3.960 0.036 0.000 0.218 232 G C 1.426 176.277 174.900 -0.082 0.000 1.135 232 G CA 0.692 45.759 45.100 -0.054 0.000 0.784 232 G HN 0.349 nan 8.290 nan 0.000 0.543 233 N N -0.263 118.325 118.700 -0.186 0.000 2.305 233 N HA 0.042 4.804 4.740 0.036 0.000 0.179 233 N C 1.953 177.231 175.510 -0.386 0.000 1.019 233 N CA 0.650 53.541 53.050 -0.265 0.000 0.869 233 N CB -0.041 38.246 38.487 -0.334 0.000 1.000 233 N HN 0.406 nan 8.380 nan 0.000 0.431 234 E N 0.866 120.774 120.200 -0.486 0.000 2.077 234 E HA -0.081 4.291 4.350 0.036 0.000 0.193 234 E C -0.311 176.272 176.600 -0.029 0.000 0.989 234 E CA 0.777 57.002 56.400 -0.292 0.000 0.800 234 E CB 0.342 30.025 29.700 -0.028 0.000 0.746 234 E HN -0.021 nan 8.360 nan 0.000 0.452 235 V N 2.280 122.202 119.914 0.014 0.000 2.483 235 V HA 0.321 4.463 4.120 0.036 0.000 0.295 235 V C 0.104 176.253 176.094 0.092 0.000 1.035 235 V CA -0.694 61.658 62.300 0.087 0.000 0.896 235 V CB 1.446 33.381 31.823 0.187 0.000 0.986 235 V HN 0.251 nan 8.190 nan 0.000 0.447 236 I N 2.529 123.153 120.570 0.089 0.000 2.436 236 I HA 0.708 4.899 4.170 0.036 0.000 0.289 236 I C -2.848 173.317 176.117 0.080 0.000 1.010 236 I CA -2.534 58.811 61.300 0.076 0.000 1.098 236 I CB 2.185 40.217 38.000 0.053 0.000 1.266 236 I HN 0.356 nan 8.210 nan 0.000 0.434 237 P HA 0.186 nan 4.420 nan 0.000 0.272 237 P C -0.800 176.526 177.300 0.043 0.000 1.223 237 P CA -0.262 62.876 63.100 0.064 0.000 0.784 237 P CB 1.018 32.752 31.700 0.058 0.000 0.923 238 V N 2.602 122.535 119.914 0.032 0.000 2.417 238 V HA 0.228 4.370 4.120 0.036 0.000 0.291 238 V C 0.151 176.253 176.094 0.013 0.000 1.024 238 V CA -0.256 62.057 62.300 0.022 0.000 0.861 238 V CB 1.546 33.380 31.823 0.018 0.000 0.985 238 V HN 0.484 nan 8.190 nan 0.000 0.436 239 T N 4.641 119.203 114.554 0.012 0.000 2.739 239 T HA 0.224 4.596 4.350 0.036 0.000 0.298 239 T C -0.106 174.596 174.700 0.003 0.000 0.929 239 T CA 0.022 62.126 62.100 0.007 0.000 1.014 239 T CB 0.994 69.867 68.868 0.008 0.000 0.914 239 T HN 0.559 nan 8.240 nan 0.000 0.509 240 V N 5.665 125.578 119.914 -0.001 0.000 2.408 240 V HA 0.571 4.712 4.120 0.036 0.000 0.267 240 V C 0.344 176.435 176.094 -0.005 0.000 1.047 240 V CA -0.302 61.995 62.300 -0.004 0.000 0.937 240 V CB 0.383 32.201 31.823 -0.009 0.000 0.999 240 V HN 0.954 nan 8.190 nan 0.000 0.472 241 T N 4.399 118.950 114.554 -0.004 0.000 2.824 241 T HA 0.743 5.115 4.350 0.036 0.000 0.280 241 T C -0.036 174.660 174.700 -0.005 0.000 0.995 241 T CA -0.273 61.825 62.100 -0.004 0.000 1.009 241 T CB 1.664 70.531 68.868 -0.001 0.000 0.955 241 T HN 0.597 nan 8.240 nan 0.000 0.452 242 V N 1.821 121.731 119.914 -0.006 0.000 7.034 242 V HA 0.713 4.854 4.120 0.036 0.000 0.237 242 V C -0.350 175.740 176.094 -0.006 0.000 1.632 242 V CA -1.013 61.283 62.300 -0.007 0.000 0.733 242 V CB -0.232 31.585 31.823 -0.010 0.000 1.824 242 V HN 1.078 nan 8.190 nan 0.000 0.333 247 D N -0.077 120.320 120.400 -0.005 0.000 2.478 247 D HA 0.487 5.149 4.640 0.036 0.000 0.234 247 D C 0.588 176.884 176.300 -0.006 0.000 1.154 247 D CA 0.863 54.861 54.000 -0.004 0.000 0.874 247 D CB 1.775 42.574 40.800 -0.001 0.000 1.198 247 D HN 1.475 nan 8.370 nan 0.000 0.455 248 V N 1.284 121.194 119.914 -0.008 0.000 2.604 248 V HA 0.610 4.752 4.120 0.036 0.000 0.305 248 V C -0.391 175.699 176.094 -0.008 0.000 1.043 248 V CA -0.530 61.764 62.300 -0.010 0.000 0.888 248 V CB 1.658 33.472 31.823 -0.016 0.000 0.995 248 V HN 0.627 nan 8.190 nan 0.000 0.429 249 V N 7.098 127.007 119.914 -0.007 0.000 2.350 249 V HA 0.427 4.569 4.120 0.036 0.000 0.276 249 V C 0.011 176.100 176.094 -0.009 0.000 1.028 249 V CA -0.400 61.899 62.300 -0.002 0.000 0.860 249 V CB 1.510 33.335 31.823 0.004 0.000 0.990 249 V HN 0.758 nan 8.190 nan 0.000 0.453 250 V N 6.208 126.117 119.914 -0.008 0.000 2.407 250 V HA 0.405 4.547 4.120 0.036 0.000 0.278 250 V C 0.568 176.658 176.094 -0.008 0.000 1.037 250 V CA -0.415 61.873 62.300 -0.020 0.000 0.900 250 V CB 1.217 33.028 31.823 -0.020 0.000 0.983 250 V HN 0.956 nan 8.190 nan 0.000 0.459 251 K N 2.708 123.089 120.400 -0.032 0.000 2.491 251 K HA 0.375 4.716 4.320 0.036 0.000 0.211 251 K C 0.211 176.779 176.600 -0.054 0.000 1.210 251 K CA -0.150 56.141 56.287 0.006 0.000 1.003 251 K CB 1.521 34.033 32.500 0.019 0.000 1.009 251 K HN 0.686 nan 8.250 nan 0.000 0.577 252 E N 1.318 121.372 120.200 -0.243 0.000 2.356 252 E HA 0.124 4.496 4.350 0.036 0.000 0.275 252 E C -1.536 174.795 176.600 -0.450 0.000 0.904 252 E CA -0.724 55.238 56.400 -0.730 0.000 0.757 252 E CB 1.490 30.740 29.700 -0.750 0.000 1.232 252 E HN -0.032 nan 8.360 nan 0.000 0.442 253 D N 2.630 122.764 120.400 -0.443 0.000 2.487 253 D HA -0.067 4.595 4.640 0.036 0.000 0.243 253 D C 0.772 176.996 176.300 -0.128 0.000 1.154 253 D CA 0.588 54.540 54.000 -0.081 0.000 0.876 253 D CB 1.183 42.092 40.800 0.181 0.000 1.161 253 D HN 0.596 nan 8.370 nan 0.000 0.478 254 E N 1.976 122.120 120.200 -0.093 0.000 2.230 254 E HA -0.170 4.201 4.350 0.036 0.000 0.192 254 E C 1.214 177.734 176.600 -0.134 0.000 0.987 254 E CA 0.636 56.951 56.400 -0.142 0.000 0.841 254 E CB 0.229 29.876 29.700 -0.089 0.000 0.783 254 E HN 0.270 nan 8.360 nan 0.000 0.481 255 E N -0.001 120.190 120.200 -0.014 0.000 2.158 255 E HA -0.166 4.206 4.350 0.036 0.000 0.191 255 E C 1.712 178.399 176.600 0.145 0.000 0.982 255 E CA 1.290 57.730 56.400 0.067 0.000 0.823 255 E CB -0.350 29.414 29.700 0.108 0.000 0.766 255 E HN 0.649 nan 8.360 nan 0.000 0.468 256 Y N -0.266 120.106 120.300 0.120 0.000 2.509 256 Y HA 0.121 4.692 4.550 0.036 0.000 0.293 256 Y C 1.374 177.448 175.900 0.290 0.000 1.133 256 Y CA 0.699 58.957 58.100 0.264 0.000 1.283 256 Y CB -0.173 38.398 38.460 0.185 0.000 1.001 256 Y HN -0.135 nan 8.280 nan 0.000 0.555 257 K N 0.912 121.006 120.400 -0.509 0.000 2.288 257 K HA 0.035 4.376 4.320 0.036 0.000 0.201 257 K C 0.692 177.194 176.600 -0.163 0.000 1.048 257 K CA 0.649 56.729 56.287 -0.344 0.000 0.956 257 K CB -0.071 32.158 32.500 -0.452 0.000 0.746 257 K HN 0.278 nan 8.250 nan 0.000 0.461 258 R N 1.549 122.006 120.500 -0.071 0.000 4.556 258 R HA 0.127 4.488 4.340 0.036 0.000 0.197 258 R C -0.328 175.879 176.300 -0.156 0.000 1.791 258 R CA -0.137 55.923 56.100 -0.066 0.000 1.526 258 R CB 0.038 30.341 30.300 0.006 0.000 1.410 258 R HN -0.038 nan 8.270 nan 0.000 0.826 259 V N -0.167 119.552 119.914 -0.326 0.000 3.145 259 V HA 0.479 4.621 4.120 0.036 0.000 0.311 259 V C -1.255 174.618 176.094 -0.368 0.000 1.238 259 V CA -0.646 61.331 62.300 -0.538 0.000 1.066 259 V CB 2.549 33.752 31.823 -1.033 0.000 1.144 259 V HN 0.389 nan 8.190 nan 0.000 0.465 260 D N 0.707 120.910 120.400 -0.328 0.000 2.491 260 D HA 0.147 4.809 4.640 0.036 0.000 0.232 260 D C 0.174 176.428 176.300 -0.077 0.000 1.334 260 D CA -0.310 53.546 54.000 -0.240 0.000 0.909 260 D CB 0.292 41.010 40.800 -0.136 0.000 1.513 260 D HN 0.267 nan 8.370 nan 0.000 0.514 261 F N 1.137 121.035 119.950 -0.088 0.000 2.271 261 F HA -0.171 4.377 4.527 0.036 0.000 0.302 261 F C 2.651 178.435 175.800 -0.026 0.000 1.063 261 F CA 1.360 59.330 58.000 -0.049 0.000 1.362 261 F CB -1.021 37.966 39.000 -0.022 0.000 1.060 261 F HN 0.346 nan 8.300 nan 0.000 0.521 262 S N -0.728 115.046 115.700 0.123 0.000 2.425 262 S HA -0.056 4.436 4.470 0.036 0.000 0.225 262 S C 1.848 176.473 174.600 0.042 0.000 1.024 262 S CA 0.392 58.632 58.200 0.067 0.000 0.951 262 S CB -0.223 62.998 63.200 0.034 0.000 0.796 262 S HN 0.376 nan 8.310 nan 0.000 0.498 263 K N 0.746 121.162 120.400 0.026 0.000 2.186 263 K HA 0.178 4.519 4.320 0.036 0.000 0.202 263 K C 1.983 178.602 176.600 0.031 0.000 1.052 263 K CA 0.740 57.036 56.287 0.015 0.000 0.965 263 K CB -0.377 32.119 32.500 -0.007 0.000 0.746 263 K HN 0.195 nan 8.250 nan 0.000 0.457 264 V N 2.201 122.146 119.914 0.051 0.000 2.250 264 V HA -0.234 3.908 4.120 0.036 0.000 0.253 264 V C -1.184 174.945 176.094 0.059 0.000 1.065 264 V CA 2.040 64.381 62.300 0.069 0.000 1.039 264 V CB -1.098 30.788 31.823 0.105 0.000 0.647 264 V HN 0.272 nan 8.190 nan 0.000 0.446 265 P HA 0.013 nan 4.420 nan 0.000 0.249 265 P C 0.923 178.242 177.300 0.031 0.000 1.241 265 P CA 0.935 64.061 63.100 0.042 0.000 0.781 265 P CB -0.078 31.644 31.700 0.038 0.000 1.088 266 K N -0.977 119.439 120.400 0.027 0.000 2.355 266 K HA 0.209 4.550 4.320 0.036 0.000 0.198 266 K C 0.592 177.200 176.600 0.012 0.000 1.039 266 K CA -0.100 56.198 56.287 0.017 0.000 1.075 266 K CB 0.289 32.797 32.500 0.013 0.000 0.870 266 K HN 0.199 nan 8.250 nan 0.000 0.540 267 L N 2.614 123.847 121.223 0.017 0.000 2.436 267 L HA 0.107 4.468 4.340 0.036 0.000 0.265 267 L C 0.172 177.042 176.870 -0.000 0.000 1.168 267 L CA -0.507 54.338 54.840 0.009 0.000 0.815 267 L CB 0.253 42.323 42.059 0.019 0.000 1.109 267 L HN 0.037 nan 8.230 nan 0.000 0.462 268 K N -0.185 120.205 120.400 -0.018 0.000 2.368 268 K HA 0.191 4.533 4.320 0.036 0.000 0.282 268 K C -0.024 176.545 176.600 -0.050 0.000 1.035 268 K CA -0.461 55.806 56.287 -0.032 0.000 0.973 268 K CB 0.215 32.688 32.500 -0.045 0.000 0.957 268 K HN 0.605 nan 8.250 nan 0.000 0.474 269 T N 0.073 114.603 114.554 -0.039 0.000 2.775 269 T HA 0.001 4.373 4.350 0.036 0.000 0.281 269 T C 0.864 175.491 174.700 -0.121 0.000 0.908 269 T CA -0.749 61.324 62.100 -0.044 0.000 1.123 269 T CB 0.875 69.744 68.868 0.001 0.000 0.879 269 T HN 0.548 nan 8.240 nan 0.000 0.547 270 V N 3.235 122.984 119.914 -0.274 0.000 3.141 270 V HA 0.126 4.268 4.120 0.036 0.000 0.265 270 V C 0.670 176.353 176.094 -0.684 0.000 1.126 270 V CA 1.108 63.096 62.300 -0.522 0.000 1.141 270 V CB -0.934 30.494 31.823 -0.658 0.000 0.743 270 V HN 0.904 nan 8.190 nan 0.000 0.492 271 F N 0.336 120.249 119.950 -0.062 0.000 2.661 271 F HA 0.504 5.054 4.527 0.038 0.000 0.306 271 F C 0.653 176.429 175.800 -0.040 0.000 1.094 271 F CA -0.252 57.703 58.000 -0.075 0.000 1.254 271 F CB 0.323 39.258 39.000 -0.109 0.000 1.040 271 F HN 0.214 nan 8.300 nan 0.000 0.562 272 Q N 1.069 120.910 119.800 0.069 0.000 2.520 272 Q HA 0.130 4.492 4.340 0.036 0.000 0.237 272 Q C 0.206 176.213 176.000 0.013 0.000 0.875 272 Q CA -0.408 55.425 55.803 0.049 0.000 1.028 272 Q CB 1.360 30.132 28.738 0.055 0.000 1.534 272 Q HN 0.237 nan 8.270 nan 0.000 0.471 273 K N 2.277 122.681 120.400 0.007 0.000 1.965 273 K HA -0.004 4.338 4.320 0.036 0.000 0.214 273 K C 0.219 176.821 176.600 0.003 0.000 1.042 273 K CA 0.583 56.869 56.287 -0.002 0.000 0.950 273 K CB -0.150 32.350 32.500 -0.001 0.000 0.733 273 K HN 0.521 nan 8.250 nan 0.000 0.441 274 E N 1.665 121.869 120.200 0.006 0.000 2.265 274 E HA 0.000 4.372 4.350 0.036 0.000 0.272 274 E C -0.707 175.897 176.600 0.007 0.000 1.067 274 E CA 0.146 56.550 56.400 0.006 0.000 0.900 274 E CB -0.025 29.679 29.700 0.006 0.000 1.017 274 E HN 0.410 nan 8.360 nan 0.000 0.431 275 N N 2.066 120.769 118.700 0.006 0.000 2.967 275 N HA -0.131 4.630 4.740 0.036 0.000 0.241 275 N C 0.247 175.761 175.510 0.007 0.000 0.983 275 N CA 0.241 53.294 53.050 0.005 0.000 0.918 275 N CB -1.100 37.389 38.487 0.003 0.000 1.109 275 N HN 0.561 nan 8.380 nan 0.000 0.567 276 G N 0.232 109.039 108.800 0.012 0.000 2.634 276 G HA2 0.368 4.349 3.960 0.036 0.000 0.255 276 G HA3 0.368 4.349 3.960 0.036 0.000 0.255 276 G C 0.962 175.875 174.900 0.022 0.000 1.205 276 G CA 1.009 46.121 45.100 0.020 0.000 0.884 276 G HN 0.290 nan 8.290 nan 0.000 0.549 277 T N -4.102 110.472 114.554 0.033 0.000 3.100 277 T HA 0.123 4.494 4.350 0.036 0.000 0.255 277 T C 0.400 175.142 174.700 0.071 0.000 0.893 277 T CA 0.164 62.287 62.100 0.039 0.000 0.882 277 T CB -0.027 68.853 68.868 0.020 0.000 1.266 277 T HN 0.358 nan 8.240 nan 0.000 0.528 278 V N 4.270 124.244 119.914 0.100 0.000 2.461 278 V HA 0.604 4.746 4.120 0.036 0.000 0.275 278 V C 0.803 177.012 176.094 0.192 0.000 1.047 278 V CA -0.015 62.396 62.300 0.186 0.000 0.955 278 V CB 0.595 32.545 31.823 0.211 0.000 0.988 278 V HN 0.790 nan 8.190 nan 0.000 0.471 279 T N 1.741 116.405 114.554 0.183 0.000 2.883 279 T HA 0.687 5.059 4.350 0.036 0.000 0.284 279 T C 1.115 175.908 174.700 0.156 0.000 1.041 279 T CA -0.082 62.080 62.100 0.104 0.000 1.007 279 T CB 1.966 70.883 68.868 0.083 0.000 1.220 279 T HN 0.606 nan 8.240 nan 0.000 0.552 280 A N 0.133 123.003 122.820 0.084 0.000 2.019 280 A HA 0.290 4.632 4.320 0.036 0.000 0.219 280 A C 2.453 180.140 177.584 0.172 0.000 1.164 280 A CA 1.706 53.813 52.037 0.117 0.000 0.644 280 A CB -1.437 17.597 19.000 0.056 0.000 0.805 280 A HN 1.214 nan 8.150 nan 0.000 0.449 281 A N 1.114 124.034 122.820 0.167 0.000 1.930 281 A HA -0.109 4.233 4.320 0.036 0.000 0.215 281 A C 1.690 179.445 177.584 0.285 0.000 1.176 281 A CA 1.644 53.812 52.037 0.217 0.000 0.632 281 A CB -0.497 18.597 19.000 0.158 0.000 0.819 281 A HN 0.731 nan 8.150 nan 0.000 0.445 282 N N -0.360 118.494 118.700 0.256 0.000 2.280 282 N HA 0.352 5.114 4.740 0.036 0.000 0.192 282 N C 0.279 175.979 175.510 0.316 0.000 1.109 282 N CA 0.628 53.846 53.050 0.279 0.000 0.855 282 N CB -0.139 38.492 38.487 0.240 0.000 0.974 282 N HN 0.346 nan 8.380 nan 0.000 0.482 283 A N 0.354 123.375 122.820 0.335 0.000 2.282 283 A HA 0.651 4.992 4.320 0.036 0.000 0.319 283 A C 0.431 178.092 177.584 0.128 0.000 1.121 283 A CA -0.492 51.741 52.037 0.327 0.000 0.836 283 A CB 0.416 19.726 19.000 0.516 0.000 1.146 283 A HN 0.408 nan 8.150 nan 0.000 0.494 284 S N 0.457 116.122 115.700 -0.058 0.000 2.580 284 S HA 0.443 4.934 4.470 0.036 0.000 0.266 284 S C 0.525 175.158 174.600 0.055 0.000 1.354 284 S CA 0.255 58.447 58.200 -0.013 0.000 1.008 284 S CB 0.192 63.377 63.200 -0.024 0.000 0.898 284 S HN 1.237 nan 8.310 nan 0.000 0.555 285 T N -0.766 113.834 114.554 0.076 0.000 2.910 285 T HA 0.592 4.963 4.350 0.036 0.000 0.279 285 T C -0.003 174.713 174.700 0.026 0.000 0.989 285 T CA -1.181 60.960 62.100 0.068 0.000 0.968 285 T CB 0.176 69.100 68.868 0.094 0.000 1.135 285 T HN 0.570 nan 8.240 nan 0.000 0.562 286 L N 2.068 123.266 121.223 -0.042 0.000 2.290 286 L HA 0.489 4.850 4.340 0.036 0.000 0.284 286 L C 0.369 177.268 176.870 0.048 0.000 1.078 286 L CA -0.628 54.144 54.840 -0.113 0.000 0.815 286 L CB 0.047 41.837 42.059 -0.447 0.000 1.162 286 L HN 0.648 nan 8.230 nan 0.000 0.435 287 N N 1.726 120.463 118.700 0.063 0.000 2.647 287 N HA 0.422 5.183 4.740 0.036 0.000 0.266 287 N C -1.703 173.858 175.510 0.085 0.000 1.373 287 N CA -0.785 52.326 53.050 0.102 0.000 0.807 287 N CB 2.615 41.153 38.487 0.083 0.000 1.513 287 N HN 0.451 nan 8.380 nan 0.000 0.505 288 D N 0.111 120.556 120.400 0.075 0.000 2.375 288 D HA 0.694 5.356 4.640 0.036 0.000 0.247 288 D C -0.029 176.295 176.300 0.040 0.000 1.061 288 D CA -0.128 53.903 54.000 0.051 0.000 0.834 288 D CB 2.025 42.850 40.800 0.042 0.000 1.247 288 D HN 0.705 nan 8.370 nan 0.000 0.489 289 G N -0.558 108.262 108.800 0.034 0.000 2.466 289 G HA2 0.644 4.625 3.960 0.036 0.000 0.291 289 G HA3 0.644 4.625 3.960 0.036 0.000 0.291 289 G C -1.916 173.003 174.900 0.031 0.000 1.460 289 G CA -0.488 44.633 45.100 0.034 0.000 0.791 289 G HN 0.588 nan 8.290 nan 0.000 0.505 290 A N -1.007 121.832 122.820 0.032 0.000 2.515 290 A HA 1.097 5.438 4.320 0.036 0.000 0.296 290 A C -0.363 177.243 177.584 0.038 0.000 1.094 290 A CA 0.018 52.074 52.037 0.032 0.000 0.718 290 A CB 1.757 20.773 19.000 0.027 0.000 1.307 290 A HN 2.525 nan 8.150 nan 0.000 0.408 291 A N -0.086 122.756 122.820 0.038 0.000 2.455 291 A HA 0.915 5.257 4.320 0.036 0.000 0.300 291 A C -0.488 177.119 177.584 0.039 0.000 1.040 291 A CA 0.126 52.190 52.037 0.044 0.000 0.697 291 A CB 1.345 20.374 19.000 0.049 0.000 1.265 291 A HN 2.525 nan 8.150 nan 0.000 0.407 292 A N 1.347 124.191 122.820 0.041 0.000 2.449 292 A HA 0.808 5.149 4.320 0.036 0.000 0.302 292 A C -1.616 175.986 177.584 0.030 0.000 1.048 292 A CA -0.405 51.651 52.037 0.031 0.000 0.708 292 A CB 1.060 20.076 19.000 0.026 0.000 1.274 292 A HN 0.900 nan 8.150 nan 0.000 0.410 293 L N 1.619 122.850 121.223 0.014 0.000 2.362 293 L HA 0.515 4.877 4.340 0.036 0.000 0.275 293 L C -0.309 176.554 176.870 -0.012 0.000 0.998 293 L CA -0.475 54.366 54.840 0.001 0.000 0.820 293 L CB 1.982 44.035 42.059 -0.011 0.000 1.270 293 L HN 0.434 nan 8.230 nan 0.000 0.415 294 V N 4.818 124.724 119.914 -0.013 0.000 2.432 294 V HA 0.359 4.500 4.120 0.036 0.000 0.271 294 V C 0.115 176.189 176.094 -0.033 0.000 1.046 294 V CA -0.314 61.973 62.300 -0.023 0.000 0.945 294 V CB 0.830 32.644 31.823 -0.015 0.000 0.992 294 V HN 0.472 nan 8.190 nan 0.000 0.471 295 L N 7.084 128.282 121.223 -0.041 0.000 2.334 295 L HA 0.816 5.177 4.340 0.036 0.000 0.276 295 L C -0.164 176.681 176.870 -0.041 0.000 1.014 295 L CA -0.475 54.339 54.840 -0.043 0.000 0.815 295 L CB 1.711 43.739 42.059 -0.053 0.000 1.268 295 L HN 0.725 nan 8.230 nan 0.000 0.428 296 M N -0.210 119.371 119.600 -0.033 0.000 2.721 296 M HA 0.530 5.031 4.480 0.036 0.000 0.271 296 M C -0.436 175.851 176.300 -0.022 0.000 1.259 296 M CA -0.865 54.418 55.300 -0.029 0.000 0.835 296 M CB 1.974 34.559 32.600 -0.026 0.000 1.689 296 M HN 0.457 nan 8.290 nan 0.000 0.470 297 T N -0.556 113.986 114.554 -0.020 0.000 2.900 297 T HA 0.475 4.847 4.350 0.036 0.000 0.307 297 T C 1.235 175.925 174.700 -0.016 0.000 1.065 297 T CA -0.088 62.002 62.100 -0.016 0.000 1.105 297 T CB 1.048 69.907 68.868 -0.015 0.000 0.979 297 T HN 0.846 nan 8.240 nan 0.000 0.544 298 A N 1.853 124.664 122.820 -0.015 0.000 1.927 298 A HA -0.183 4.158 4.320 0.036 0.000 0.220 298 A C 2.079 179.654 177.584 -0.015 0.000 1.185 298 A CA 1.962 53.989 52.037 -0.017 0.000 0.639 298 A CB -0.940 18.050 19.000 -0.017 0.000 0.820 298 A HN 0.921 nan 8.150 nan 0.000 0.451 299 D N -0.216 120.177 120.400 -0.013 0.000 2.117 299 D HA -0.049 4.613 4.640 0.036 0.000 0.197 299 D C 2.291 178.585 176.300 -0.011 0.000 0.987 299 D CA 1.549 55.542 54.000 -0.011 0.000 0.829 299 D CB -0.489 40.306 40.800 -0.009 0.000 0.961 299 D HN 0.438 nan 8.370 nan 0.000 0.460 300 A N 1.113 123.926 122.820 -0.012 0.000 1.933 300 A HA -0.083 4.259 4.320 0.036 0.000 0.218 300 A C 2.328 179.904 177.584 -0.013 0.000 1.175 300 A CA 2.247 54.276 52.037 -0.012 0.000 0.628 300 A CB -0.696 18.296 19.000 -0.014 0.000 0.814 300 A HN 0.237 nan 8.150 nan 0.000 0.444 301 A N -0.029 122.782 122.820 -0.016 0.000 1.908 301 A HA -0.215 4.127 4.320 0.036 0.000 0.218 301 A C 2.108 179.683 177.584 -0.014 0.000 1.181 301 A CA 2.301 54.328 52.037 -0.017 0.000 0.627 301 A CB -0.464 18.524 19.000 -0.020 0.000 0.818 301 A HN 0.570 nan 8.150 nan 0.000 0.445 302 K N -0.284 120.108 120.400 -0.014 0.000 2.057 302 K HA -0.145 4.197 4.320 0.036 0.000 0.206 302 K C 2.296 178.890 176.600 -0.010 0.000 1.050 302 K CA 1.583 57.862 56.287 -0.012 0.000 0.935 302 K CB -0.226 32.267 32.500 -0.011 0.000 0.715 302 K HN 0.433 nan 8.250 nan 0.000 0.439 303 R N 0.291 120.786 120.500 -0.009 0.000 2.096 303 R HA -0.058 4.304 4.340 0.036 0.000 0.235 303 R C 1.694 177.990 176.300 -0.007 0.000 1.127 303 R CA 1.445 57.540 56.100 -0.007 0.000 0.968 303 R CB -0.157 30.140 30.300 -0.007 0.000 0.861 303 R HN 0.262 nan 8.270 nan 0.000 0.440 304 L N 0.870 122.088 121.223 -0.008 0.000 2.591 304 L HA 0.087 4.449 4.340 0.036 0.000 0.228 304 L C 0.303 177.168 176.870 -0.008 0.000 1.133 304 L CA 0.158 54.993 54.840 -0.008 0.000 0.880 304 L CB -0.414 41.640 42.059 -0.009 0.000 1.033 304 L HN 0.441 nan 8.230 nan 0.000 0.450 305 N N 0.903 119.597 118.700 -0.009 0.000 2.714 305 N HA -0.167 4.595 4.740 0.036 0.000 0.253 305 N C -0.658 174.846 175.510 -0.009 0.000 1.024 305 N CA 0.226 53.271 53.050 -0.009 0.000 0.726 305 N CB -0.320 38.163 38.487 -0.007 0.000 0.908 305 N HN 0.199 nan 8.380 nan 0.000 0.542 306 V N -2.139 117.768 119.914 -0.011 0.000 2.962 306 V HA 0.698 4.839 4.120 0.036 0.000 0.313 306 V C 0.279 176.363 176.094 -0.016 0.000 1.099 306 V CA -0.632 61.660 62.300 -0.012 0.000 0.971 306 V CB 2.012 33.828 31.823 -0.011 0.000 1.028 306 V HN 0.056 nan 8.190 nan 0.000 0.430 307 T N 4.723 119.266 114.554 -0.018 0.000 2.743 307 T HA 0.613 4.985 4.350 0.036 0.000 0.292 307 T C -2.499 172.183 174.700 -0.030 0.000 0.972 307 T CA -0.659 61.427 62.100 -0.023 0.000 0.967 307 T CB 1.098 69.953 68.868 -0.022 0.000 0.926 307 T HN 0.793 nan 8.240 nan 0.000 0.459 308 P HA 0.343 nan 4.420 nan 0.000 0.277 308 P C 0.611 177.875 177.300 -0.060 0.000 1.240 308 P CA -0.607 62.465 63.100 -0.047 0.000 0.798 308 P CB 0.888 32.560 31.700 -0.046 0.000 0.979 309 L N 0.210 121.385 121.223 -0.079 0.000 2.162 309 L HA 0.243 4.604 4.340 0.036 0.000 0.205 309 L C 1.088 177.890 176.870 -0.114 0.000 1.086 309 L CA 0.992 55.768 54.840 -0.105 0.000 0.778 309 L CB -0.402 41.564 42.059 -0.155 0.000 0.928 309 L HN 0.434 nan 8.230 nan 0.000 0.446 310 A N 0.053 122.809 122.820 -0.107 0.000 2.610 310 A HA 0.674 5.015 4.320 0.036 0.000 0.291 310 A C -1.125 176.409 177.584 -0.083 0.000 1.086 310 A CA -0.766 51.206 52.037 -0.109 0.000 0.677 310 A CB 1.303 20.229 19.000 -0.122 0.000 1.278 310 A HN 0.199 nan 8.150 nan 0.000 0.414 311 R N 0.794 121.244 120.500 -0.083 0.000 2.664 311 R HA 0.777 5.139 4.340 0.036 0.000 0.286 311 R C -1.218 175.066 176.300 -0.026 0.000 0.967 311 R CA -0.637 55.433 56.100 -0.050 0.000 0.933 311 R CB 1.225 31.494 30.300 -0.052 0.000 1.146 311 R HN 0.515 nan 8.270 nan 0.000 0.468 312 I N 3.701 124.280 120.570 0.015 0.000 2.322 312 I HA 0.041 4.233 4.170 0.036 0.000 0.292 312 I C 0.984 177.149 176.117 0.080 0.000 1.060 312 I CA -0.457 60.885 61.300 0.070 0.000 1.309 312 I CB 1.714 39.789 38.000 0.125 0.000 1.415 312 I HN 0.589 nan 8.210 nan 0.000 0.492 313 V N 6.165 126.124 119.914 0.075 0.000 2.426 313 V HA 0.188 4.329 4.120 0.036 0.000 0.242 313 V C 0.821 176.926 176.094 0.018 0.000 1.036 313 V CA 1.168 63.503 62.300 0.058 0.000 1.044 313 V CB -0.081 31.807 31.823 0.109 0.000 0.688 313 V HN 0.884 nan 8.190 nan 0.000 0.462 314 A N -0.194 122.648 122.820 0.036 0.000 2.583 314 A HA 0.718 5.059 4.320 0.036 0.000 0.292 314 A C -1.567 176.026 177.584 0.015 0.000 1.045 314 A CA -0.515 51.454 52.037 -0.113 0.000 0.672 314 A CB 1.098 20.035 19.000 -0.104 0.000 1.283 314 A HN 0.431 nan 8.150 nan 0.000 0.419 315 F N -1.818 118.144 119.950 0.019 0.000 2.686 315 F HA 0.982 5.530 4.527 0.035 0.000 0.311 315 F C -0.208 175.611 175.800 0.032 0.000 1.128 315 F CA -0.658 57.357 58.000 0.026 0.000 0.946 315 F CB 1.337 40.353 39.000 0.027 0.000 1.336 315 F HN 1.565 nan 8.300 nan 0.000 0.457 316 A N 0.401 123.386 122.820 0.275 0.000 2.599 316 A HA 0.716 5.058 4.320 0.036 0.000 0.290 316 A C -2.173 175.515 177.584 0.173 0.000 1.101 316 A CA -0.772 51.377 52.037 0.186 0.000 0.674 316 A CB 1.725 20.784 19.000 0.099 0.000 1.277 316 A HN 0.754 nan 8.150 nan 0.000 0.419 317 D N -0.094 120.388 120.400 0.137 0.000 2.457 317 D HA 0.714 5.376 4.640 0.036 0.000 0.240 317 D C -0.330 176.032 176.300 0.103 0.000 1.041 317 D CA 0.176 54.245 54.000 0.114 0.000 0.861 317 D CB 2.211 43.068 40.800 0.096 0.000 1.394 317 D HN 0.917 nan 8.370 nan 0.000 0.473 318 A N 0.301 123.186 122.820 0.110 0.000 2.527 318 A HA 0.918 5.259 4.320 0.036 0.000 0.293 318 A C -1.568 176.076 177.584 0.100 0.000 1.117 318 A CA -0.578 51.524 52.037 0.108 0.000 0.723 318 A CB 2.087 21.189 19.000 0.169 0.000 1.313 318 A HN 0.608 nan 8.150 nan 0.000 0.411 319 A N -0.335 122.528 122.820 0.071 0.000 2.574 319 A HA 0.826 5.167 4.320 0.036 0.000 0.297 319 A C -0.426 177.177 177.584 0.030 0.000 1.062 319 A CA 0.076 52.152 52.037 0.064 0.000 0.686 319 A CB 1.005 20.029 19.000 0.040 0.000 1.285 319 A HN 2.385 nan 8.150 nan 0.000 0.403 320 V N -1.648 118.295 119.914 0.048 0.000 3.084 320 V HA 0.708 4.850 4.120 0.036 0.000 0.311 320 V C -0.327 175.775 176.094 0.013 0.000 1.311 320 V CA -1.029 61.281 62.300 0.017 0.000 1.062 320 V CB 1.096 32.962 31.823 0.071 0.000 1.113 320 V HN 0.798 nan 8.190 nan 0.000 0.468 321 E N 1.635 121.834 120.200 -0.002 0.000 2.465 321 E HA 0.136 4.508 4.350 0.036 0.000 0.260 321 E C -1.799 174.823 176.600 0.036 0.000 0.980 321 E CA -1.123 55.269 56.400 -0.012 0.000 0.927 321 E CB 1.128 30.819 29.700 -0.015 0.000 0.934 321 E HN 0.490 nan 8.360 nan 0.000 0.459 322 P HA -0.240 nan 4.420 nan 0.000 0.219 322 P C 1.540 178.973 177.300 0.221 0.000 1.161 322 P CA 1.221 64.417 63.100 0.160 0.000 0.909 322 P CB 0.046 31.867 31.700 0.202 0.000 0.793 323 I N -0.801 119.851 120.570 0.135 0.000 2.399 323 I HA -0.223 3.969 4.170 0.036 0.000 0.254 323 I C 0.640 176.730 176.117 -0.046 0.000 1.146 323 I CA 1.661 63.006 61.300 0.076 0.000 1.412 323 I CB -0.166 37.853 38.000 0.031 0.000 1.076 323 I HN -0.087 nan 8.210 nan 0.000 0.432 324 D N 0.363 120.749 120.400 -0.024 0.000 2.370 324 D HA -0.025 4.637 4.640 0.036 0.000 0.230 324 D C 1.666 177.916 176.300 -0.083 0.000 1.143 324 D CA 0.053 54.000 54.000 -0.088 0.000 0.834 324 D CB -0.134 40.657 40.800 -0.015 0.000 0.944 324 D HN 0.456 nan 8.370 nan 0.000 0.504 325 F N 1.224 121.205 119.950 0.052 0.000 2.184 325 F HA -0.094 4.453 4.527 0.034 0.000 0.301 325 F C -1.067 174.773 175.800 0.068 0.000 1.076 325 F CA 0.565 58.606 58.000 0.069 0.000 1.295 325 F CB -2.125 36.922 39.000 0.079 0.000 1.026 325 F HN -0.029 nan 8.300 nan 0.000 0.494 326 P HA -0.099 nan 4.420 nan 0.000 0.228 326 P C 1.553 178.820 177.300 -0.055 0.000 1.151 326 P CA 1.704 64.692 63.100 -0.187 0.000 0.770 326 P CB -0.359 31.137 31.700 -0.339 0.000 0.786 327 I N -5.811 114.733 120.570 -0.044 0.000 4.181 327 I HA 0.383 4.574 4.170 0.036 0.000 0.331 327 I C 1.820 177.934 176.117 -0.004 0.000 1.312 327 I CA 0.063 61.330 61.300 -0.055 0.000 1.146 327 I CB -0.306 37.659 38.000 -0.058 0.000 1.074 327 I HN -0.264 nan 8.210 nan 0.000 0.402 328 A N 2.735 125.634 122.820 0.131 0.000 1.958 328 A HA -0.078 4.264 4.320 0.036 0.000 0.221 328 A C 0.009 177.675 177.584 0.135 0.000 1.178 328 A CA 2.072 54.237 52.037 0.214 0.000 0.642 328 A CB -2.052 17.075 19.000 0.212 0.000 0.816 328 A HN 0.453 nan 8.150 nan 0.000 0.453 329 P HA -0.047 nan 4.420 nan 0.000 0.225 329 P C 1.498 178.798 177.300 0.000 0.000 1.148 329 P CA 0.732 63.874 63.100 0.069 0.000 0.779 329 P CB -0.116 31.631 31.700 0.078 0.000 0.780 330 V N -1.131 118.694 119.914 -0.148 0.000 2.261 330 V HA -0.275 3.867 4.120 0.036 0.000 0.246 330 V C 2.109 178.028 176.094 -0.291 0.000 1.047 330 V CA 1.958 64.070 62.300 -0.313 0.000 1.015 330 V CB -1.431 30.055 31.823 -0.563 0.000 0.642 330 V HN 0.043 nan 8.190 nan 0.000 0.446 331 Y N 0.605 120.933 120.300 0.045 0.000 2.242 331 Y HA -0.076 4.496 4.550 0.037 0.000 0.291 331 Y C 2.488 178.424 175.900 0.059 0.000 1.137 331 Y CA 1.026 59.153 58.100 0.044 0.000 1.181 331 Y CB -1.208 37.272 38.460 0.033 0.000 0.989 331 Y HN 0.192 nan 8.280 nan 0.000 0.527 332 A N 0.167 123.099 122.820 0.186 0.000 1.898 332 A HA -0.057 4.284 4.320 0.036 0.000 0.216 332 A C 2.480 180.143 177.584 0.132 0.000 1.181 332 A CA 1.679 53.807 52.037 0.151 0.000 0.620 332 A CB -1.200 17.885 19.000 0.141 0.000 0.819 332 A HN 0.384 nan 8.150 nan 0.000 0.442 333 A N 0.460 123.360 122.820 0.133 0.000 1.877 333 A HA -0.114 4.228 4.320 0.036 0.000 0.216 333 A C 2.491 180.158 177.584 0.138 0.000 1.186 333 A CA 2.406 54.542 52.037 0.165 0.000 0.620 333 A CB -1.012 18.156 19.000 0.279 0.000 0.822 333 A HN 0.820 nan 8.150 nan 0.000 0.443 334 S N -0.051 115.719 115.700 0.116 0.000 2.383 334 S HA -0.181 4.310 4.470 0.036 0.000 0.227 334 S C 1.999 176.649 174.600 0.084 0.000 1.026 334 S CA 1.645 59.905 58.200 0.100 0.000 0.981 334 S CB -0.650 62.605 63.200 0.091 0.000 0.818 334 S HN 0.516 nan 8.310 nan 0.000 0.472 335 M N 1.812 121.469 119.600 0.095 0.000 2.082 335 M HA -0.137 4.364 4.480 0.036 0.000 0.258 335 M C 2.600 178.924 176.300 0.039 0.000 1.071 335 M CA 2.172 57.513 55.300 0.068 0.000 1.103 335 M CB -1.031 31.617 32.600 0.079 0.000 1.307 335 M HN 0.445 nan 8.290 nan 0.000 0.409 336 V N -0.169 119.772 119.914 0.045 0.000 2.343 336 V HA -0.224 3.917 4.120 0.036 0.000 0.247 336 V C 2.017 178.107 176.094 -0.007 0.000 1.051 336 V CA 1.747 64.055 62.300 0.014 0.000 1.036 336 V CB -0.841 31.000 31.823 0.030 0.000 0.654 336 V HN 0.493 nan 8.190 nan 0.000 0.451 337 L N -0.210 121.017 121.223 0.005 0.000 2.017 337 L HA -0.136 4.226 4.340 0.036 0.000 0.208 337 L C 2.957 179.815 176.870 -0.020 0.000 1.073 337 L CA 2.317 57.147 54.840 -0.018 0.000 0.745 337 L CB -0.854 41.215 42.059 0.017 0.000 0.894 337 L HN 0.332 nan 8.230 nan 0.000 0.432 338 K N 0.369 120.770 120.400 0.002 0.000 2.032 338 K HA -0.268 4.073 4.320 0.036 0.000 0.209 338 K C 1.791 178.382 176.600 -0.015 0.000 1.048 338 K CA 2.171 58.457 56.287 -0.001 0.000 0.927 338 K CB -0.336 32.173 32.500 0.016 0.000 0.712 338 K HN 0.199 nan 8.250 nan 0.000 0.441 339 D N 0.063 120.452 120.400 -0.018 0.000 2.158 339 D HA -0.137 4.524 4.640 0.036 0.000 0.197 339 D C 1.569 177.845 176.300 -0.041 0.000 0.995 339 D CA 0.981 54.961 54.000 -0.034 0.000 0.846 339 D CB 0.205 40.976 40.800 -0.047 0.000 0.941 339 D HN 0.040 nan 8.370 nan 0.000 0.456 340 V N -1.236 118.652 119.914 -0.044 0.000 3.643 340 V HA 0.292 4.433 4.120 0.036 0.000 0.280 340 V C 1.486 177.546 176.094 -0.057 0.000 1.351 340 V CA 0.645 62.916 62.300 -0.050 0.000 1.073 340 V CB 0.450 32.243 31.823 -0.051 0.000 0.863 340 V HN 0.471 nan 8.190 nan 0.000 0.436 341 G N 0.782 109.550 108.800 -0.053 0.000 2.147 341 G HA2 -0.231 3.751 3.960 0.036 0.000 0.244 341 G HA3 -0.231 3.751 3.960 0.036 0.000 0.244 341 G C -0.230 174.624 174.900 -0.077 0.000 1.005 341 G CA 0.535 45.605 45.100 -0.051 0.000 0.713 341 G HN 0.355 nan 8.290 nan 0.000 0.515 342 L N 0.023 121.181 121.223 -0.109 0.000 2.375 342 L HA 0.777 5.139 4.340 0.036 0.000 0.268 342 L C 0.381 177.190 176.870 -0.102 0.000 1.058 342 L CA -0.643 54.097 54.840 -0.166 0.000 0.803 342 L CB 1.142 43.021 42.059 -0.301 0.000 1.212 342 L HN 0.070 nan 8.230 nan 0.000 0.451 343 K N 1.067 121.412 120.400 -0.093 0.000 2.281 343 K HA 0.298 4.640 4.320 0.036 0.000 0.242 343 K C 0.564 177.172 176.600 0.013 0.000 0.971 343 K CA -0.773 55.500 56.287 -0.024 0.000 0.834 343 K CB 1.446 33.938 32.500 -0.014 0.000 1.181 343 K HN 0.428 nan 8.250 nan 0.000 0.435 344 K N 0.639 121.097 120.400 0.098 0.000 2.160 344 K HA -0.217 4.124 4.320 0.036 0.000 0.206 344 K C 1.310 178.056 176.600 0.242 0.000 1.047 344 K CA 1.790 58.228 56.287 0.251 0.000 0.930 344 K CB -0.110 32.554 32.500 0.273 0.000 0.720 344 K HN 0.614 nan 8.250 nan 0.000 0.450 345 E N 1.221 121.494 120.200 0.122 0.000 2.274 345 E HA -0.173 4.199 4.350 0.036 0.000 0.194 345 E C 0.548 177.185 176.600 0.061 0.000 0.996 345 E CA 1.061 57.521 56.400 0.100 0.000 0.840 345 E CB -0.267 29.468 29.700 0.058 0.000 0.772 345 E HN 0.467 nan 8.360 nan 0.000 0.491 346 D N 1.224 121.624 120.400 -0.001 0.000 2.347 346 D HA 0.004 4.666 4.640 0.036 0.000 0.215 346 D C 0.570 176.836 176.300 -0.056 0.000 0.976 346 D CA 0.282 54.247 54.000 -0.059 0.000 0.884 346 D CB 0.170 40.861 40.800 -0.182 0.000 0.915 346 D HN 0.183 nan 8.370 nan 0.000 0.526 347 I N 1.585 122.122 120.570 -0.056 0.000 2.379 347 I HA 0.093 4.285 4.170 0.036 0.000 0.290 347 I C 1.506 177.604 176.117 -0.032 0.000 1.063 347 I CA -0.627 60.581 61.300 -0.154 0.000 1.351 347 I CB 0.493 38.149 38.000 -0.573 0.000 1.410 347 I HN -0.173 nan 8.210 nan 0.000 0.505 348 A N 7.645 130.452 122.820 -0.023 0.000 1.897 348 A HA 0.110 4.452 4.320 0.036 0.000 0.215 348 A C 1.002 178.606 177.584 0.034 0.000 1.181 348 A CA 0.990 53.041 52.037 0.023 0.000 0.620 348 A CB 0.123 19.132 19.000 0.014 0.000 0.821 348 A HN 0.672 nan 8.150 nan 0.000 0.443 349 M N -1.950 117.619 119.600 -0.052 0.000 2.446 349 M HA 0.437 4.939 4.480 0.036 0.000 0.294 349 M C -2.036 174.207 176.300 -0.094 0.000 1.158 349 M CA -0.221 55.093 55.300 0.024 0.000 0.899 349 M CB 2.198 34.811 32.600 0.021 0.000 1.687 349 M HN 0.367 nan 8.290 nan 0.000 0.455 350 W N 1.298 122.633 121.300 0.058 0.000 2.606 350 W HA 0.496 5.177 4.660 0.035 0.000 0.332 350 W C -0.299 176.266 176.519 0.076 0.000 1.052 350 W CA -0.357 57.024 57.345 0.060 0.000 1.223 350 W CB 1.152 30.640 29.460 0.046 0.000 1.383 350 W HN 0.336 nan 8.180 nan 0.000 0.524 351 E N 2.642 123.016 120.200 0.289 0.000 2.207 351 E HA 0.313 4.684 4.350 0.036 0.000 0.250 351 E C -1.258 175.462 176.600 0.200 0.000 0.890 351 E CA -0.649 55.881 56.400 0.216 0.000 0.749 351 E CB 1.913 31.716 29.700 0.172 0.000 1.193 351 E HN 0.149 nan 8.360 nan 0.000 0.423 352 V N 3.892 123.912 119.914 0.177 0.000 2.328 352 V HA 0.140 4.281 4.120 0.036 0.000 0.278 352 V C 0.708 176.839 176.094 0.062 0.000 1.021 352 V CA -0.867 61.504 62.300 0.119 0.000 0.838 352 V CB 1.129 32.997 31.823 0.075 0.000 0.999 352 V HN 0.540 nan 8.190 nan 0.000 0.447 353 N N 4.077 122.799 118.700 0.035 0.000 2.412 353 N HA 0.002 4.763 4.740 0.036 0.000 0.254 353 N C 0.088 175.560 175.510 -0.063 0.000 1.232 353 N CA -0.044 52.984 53.050 -0.037 0.000 0.880 353 N CB 0.791 39.235 38.487 -0.071 0.000 1.076 353 N HN 0.697 nan 8.380 nan 0.000 0.458 354 E N 2.992 123.130 120.200 -0.104 0.000 2.110 354 E HA 0.105 4.477 4.350 0.036 0.000 0.300 354 E C 0.675 177.170 176.600 -0.175 0.000 1.278 354 E CA -0.471 55.890 56.400 -0.065 0.000 1.365 354 E CB 0.296 30.014 29.700 0.030 0.000 1.283 354 E HN 0.609 nan 8.360 nan 0.000 0.490 355 A N 2.006 124.719 122.820 -0.179 0.000 1.902 355 A HA -0.063 4.279 4.320 0.036 0.000 0.217 355 A C 0.377 177.542 177.584 -0.698 0.000 1.181 355 A CA 1.193 53.035 52.037 -0.325 0.000 0.623 355 A CB 0.064 19.029 19.000 -0.058 0.000 0.818 355 A HN 0.364 nan 8.150 nan 0.000 0.443 356 F N -3.257 116.749 119.950 0.092 0.000 2.613 356 F HA 0.403 4.950 4.527 0.034 0.000 0.310 356 F C 1.322 177.130 175.800 0.014 0.000 1.085 356 F CA -0.391 57.660 58.000 0.084 0.000 0.945 356 F CB 1.489 40.538 39.000 0.081 0.000 1.298 356 F HN -0.102 nan 8.300 nan 0.000 0.455 357 S N 0.995 116.824 115.700 0.214 0.000 2.365 357 S HA -0.227 4.264 4.470 0.036 0.000 0.225 357 S C 2.157 176.688 174.600 -0.116 0.000 1.039 357 S CA 1.670 59.887 58.200 0.029 0.000 1.033 357 S CB -0.407 62.934 63.200 0.236 0.000 0.887 357 S HN 0.717 nan 8.310 nan 0.000 0.447 358 L N 1.884 123.132 121.223 0.041 0.000 2.034 358 L HA -0.223 4.138 4.340 0.036 0.000 0.217 358 L C 2.135 178.966 176.870 -0.064 0.000 1.077 358 L CA 1.684 56.511 54.840 -0.022 0.000 0.769 358 L CB -0.506 41.537 42.059 -0.026 0.000 0.890 358 L HN 0.173 nan 8.230 nan 0.000 0.435 359 V N -0.559 119.365 119.914 0.017 0.000 2.287 359 V HA -0.307 3.834 4.120 0.036 0.000 0.248 359 V C 2.463 178.494 176.094 -0.105 0.000 1.053 359 V CA 1.915 64.213 62.300 -0.003 0.000 1.027 359 V CB -0.548 31.352 31.823 0.128 0.000 0.646 359 V HN 0.415 nan 8.190 nan 0.000 0.447 360 V N -0.251 119.536 119.914 -0.210 0.000 2.343 360 V HA -0.244 3.897 4.120 0.036 0.000 0.247 360 V C 2.313 178.228 176.094 -0.298 0.000 1.051 360 V CA 1.890 64.013 62.300 -0.297 0.000 1.036 360 V CB -0.645 30.857 31.823 -0.535 0.000 0.654 360 V HN 0.434 nan 8.190 nan 0.000 0.451 361 L N 0.287 121.308 121.223 -0.337 0.000 2.017 361 L HA -0.179 4.182 4.340 0.036 0.000 0.208 361 L C 2.804 179.581 176.870 -0.156 0.000 1.073 361 L CA 1.698 56.408 54.840 -0.216 0.000 0.745 361 L CB -0.918 41.038 42.059 -0.172 0.000 0.894 361 L HN 0.366 nan 8.230 nan 0.000 0.432 362 A N 0.099 122.833 122.820 -0.144 0.000 1.908 362 A HA -0.229 4.112 4.320 0.036 0.000 0.218 362 A C 2.116 179.613 177.584 -0.145 0.000 1.181 362 A CA 1.955 53.915 52.037 -0.128 0.000 0.627 362 A CB -0.704 18.224 19.000 -0.120 0.000 0.818 362 A HN 0.481 nan 8.150 nan 0.000 0.445 363 N N -0.234 118.373 118.700 -0.155 0.000 2.084 363 N HA -0.128 4.633 4.740 0.036 0.000 0.190 363 N C 1.800 177.176 175.510 -0.223 0.000 1.030 363 N CA 1.738 54.681 53.050 -0.179 0.000 0.849 363 N CB -0.309 38.086 38.487 -0.152 0.000 1.012 363 N HN 0.523 nan 8.380 nan 0.000 0.423 364 I N 1.657 122.096 120.570 -0.217 0.000 2.163 364 I HA -0.300 3.892 4.170 0.036 0.000 0.243 364 I C 2.594 178.602 176.117 -0.182 0.000 1.085 364 I CA 1.255 62.420 61.300 -0.224 0.000 1.347 364 I CB -0.201 37.699 38.000 -0.167 0.000 1.044 364 I HN 0.139 nan 8.210 nan 0.000 0.408 365 K N 0.896 121.209 120.400 -0.145 0.000 1.978 365 K HA -0.212 4.129 4.320 0.036 0.000 0.214 365 K C 2.193 178.722 176.600 -0.119 0.000 1.049 365 K CA 1.919 58.137 56.287 -0.114 0.000 0.939 365 K CB -0.139 32.304 32.500 -0.096 0.000 0.721 365 K HN 0.163 nan 8.250 nan 0.000 0.441 366 M N 0.426 119.945 119.600 -0.135 0.000 2.374 366 M HA -0.109 4.392 4.480 0.036 0.000 0.264 366 M C 1.533 177.747 176.300 -0.143 0.000 1.067 366 M CA 0.675 55.895 55.300 -0.132 0.000 1.103 366 M CB 0.140 32.644 32.600 -0.159 0.000 1.402 366 M HN 0.178 nan 8.290 nan 0.000 0.444 367 L N -0.272 120.842 121.223 -0.181 0.000 2.477 367 L HA 0.112 4.473 4.340 0.036 0.000 0.220 367 L C 0.189 176.960 176.870 -0.166 0.000 1.106 367 L CA 0.860 55.585 54.840 -0.192 0.000 0.851 367 L CB -0.709 41.163 42.059 -0.312 0.000 0.994 367 L HN 0.300 nan 8.230 nan 0.000 0.462 368 E N 0.718 120.825 120.200 -0.156 0.000 2.393 368 E HA -0.212 4.159 4.350 0.036 0.000 0.169 368 E C -0.394 176.124 176.600 -0.136 0.000 1.591 368 E CA 0.211 56.540 56.400 -0.119 0.000 0.661 368 E CB -0.636 29.020 29.700 -0.074 0.000 1.097 368 E HN 0.051 nan 8.360 nan 0.000 0.356 369 I N 1.199 121.652 120.570 -0.194 0.000 2.785 369 I HA 0.226 4.418 4.170 0.036 0.000 0.302 369 I C 0.099 176.115 176.117 -0.168 0.000 1.069 369 I CA -0.808 60.344 61.300 -0.247 0.000 1.045 369 I CB 1.973 39.631 38.000 -0.570 0.000 1.236 369 I HN 0.168 nan 8.210 nan 0.000 0.429 370 D N 6.595 126.934 120.400 -0.101 0.000 2.343 370 D HA 0.211 4.872 4.640 0.036 0.000 0.255 370 D C -1.854 174.422 176.300 -0.040 0.000 1.187 370 D CA -1.688 52.289 54.000 -0.039 0.000 0.875 370 D CB 1.591 42.400 40.800 0.016 0.000 1.136 370 D HN 0.141 nan 8.370 nan 0.000 0.469 371 P HA -0.055 nan 4.420 nan 0.000 0.226 371 P C 0.901 178.227 177.300 0.042 0.000 1.153 371 P CA 0.722 63.827 63.100 0.009 0.000 0.777 371 P CB 0.285 32.000 31.700 0.025 0.000 0.794 372 Q N -0.546 119.277 119.800 0.038 0.000 2.432 372 Q HA 0.026 4.388 4.340 0.036 0.000 0.205 372 Q C 1.354 177.399 176.000 0.076 0.000 0.945 372 Q CA 0.806 56.637 55.803 0.047 0.000 0.924 372 Q CB 0.034 28.792 28.738 0.034 0.000 1.016 372 Q HN 0.410 nan 8.270 nan 0.000 0.503 373 K N 0.475 120.939 120.400 0.106 0.000 2.374 373 K HA 0.165 4.507 4.320 0.036 0.000 0.196 373 K C -0.144 176.614 176.600 0.264 0.000 1.023 373 K CA 0.023 56.424 56.287 0.190 0.000 1.103 373 K CB 1.007 33.667 32.500 0.266 0.000 0.848 373 K HN -0.091 nan 8.250 nan 0.000 0.528 374 V N 2.331 122.352 119.914 0.178 0.000 2.459 374 V HA 0.117 4.259 4.120 0.036 0.000 0.295 374 V C -0.103 176.102 176.094 0.185 0.000 1.029 374 V CA -1.055 61.365 62.300 0.199 0.000 0.874 374 V CB 1.400 33.277 31.823 0.091 0.000 0.985 374 V HN 0.385 nan 8.190 nan 0.000 0.438 375 N N 2.783 121.604 118.700 0.201 0.000 2.707 375 N HA -0.220 4.542 4.740 0.036 0.000 0.253 375 N C 0.959 176.535 175.510 0.111 0.000 0.998 375 N CA 0.726 53.870 53.050 0.156 0.000 0.751 375 N CB -0.921 37.670 38.487 0.174 0.000 0.920 375 N HN 0.742 nan 8.380 nan 0.000 0.539 376 I N -0.182 120.467 120.570 0.132 0.000 2.185 376 I HA -0.283 3.908 4.170 0.036 0.000 0.246 376 I C 1.152 177.306 176.117 0.061 0.000 1.088 376 I CA 1.390 62.748 61.300 0.095 0.000 1.347 376 I CB -0.095 37.968 38.000 0.106 0.000 1.041 376 I HN 0.261 nan 8.210 nan 0.000 0.415 377 N N 1.197 119.948 118.700 0.086 0.000 2.451 377 N HA 0.264 5.026 4.740 0.036 0.000 0.264 377 N C 0.282 175.813 175.510 0.036 0.000 1.167 377 N CA 0.684 53.752 53.050 0.029 0.000 0.898 377 N CB 0.757 39.243 38.487 -0.002 0.000 1.176 377 N HN 0.448 nan 8.380 nan 0.000 0.507 378 G N -0.910 107.894 108.800 0.006 0.000 2.712 378 G HA2 0.155 4.136 3.960 0.036 0.000 0.683 378 G HA3 0.155 4.136 3.960 0.036 0.000 0.683 378 G C -0.336 174.539 174.900 -0.041 0.000 1.320 378 G CA -0.604 44.483 45.100 -0.023 0.000 0.847 378 G HN 0.552 nan 8.290 nan 0.000 0.553 379 G N -2.550 106.215 108.800 -0.058 0.000 2.682 379 G HA2 0.801 4.783 3.960 0.036 0.000 0.303 379 G HA3 0.801 4.783 3.960 0.036 0.000 0.303 379 G C 0.965 175.810 174.900 -0.092 0.000 1.341 379 G CA 1.090 46.155 45.100 -0.057 0.000 0.784 379 G HN 2.117 nan 8.290 nan 0.000 0.497 380 A N -0.808 121.941 122.820 -0.119 0.000 2.032 380 A HA 0.053 4.395 4.320 0.036 0.000 0.221 380 A C 2.474 179.994 177.584 -0.106 0.000 1.165 380 A CA 2.411 54.357 52.037 -0.152 0.000 0.645 380 A CB -0.593 18.186 19.000 -0.368 0.000 0.807 380 A HN 0.960 nan 8.150 nan 0.000 0.453 381 V N 0.502 120.364 119.914 -0.087 0.000 2.392 381 V HA -0.243 3.899 4.120 0.036 0.000 0.249 381 V C 2.781 178.720 176.094 -0.257 0.000 1.059 381 V CA 2.460 64.715 62.300 -0.075 0.000 1.051 381 V CB -0.545 31.292 31.823 0.024 0.000 0.658 381 V HN 0.846 nan 8.190 nan 0.000 0.455 382 S N -2.163 113.288 115.700 -0.415 0.000 2.539 382 S HA 0.138 4.630 4.470 0.036 0.000 0.226 382 S C 1.550 176.055 174.600 -0.159 0.000 1.054 382 S CA -0.037 57.733 58.200 -0.717 0.000 0.910 382 S CB 0.074 62.782 63.200 -0.820 0.000 0.818 382 S HN 0.288 nan 8.310 nan 0.000 0.490 383 L N 2.077 123.253 121.223 -0.077 0.000 2.307 383 L HA 0.460 4.821 4.340 0.036 0.000 0.211 383 L C 1.419 178.307 176.870 0.031 0.000 1.099 383 L CA 1.338 56.191 54.840 0.021 0.000 0.816 383 L CB -1.070 40.965 42.059 -0.040 0.000 0.952 383 L HN 0.710 nan 8.230 nan 0.000 0.455 384 G N -1.070 107.737 108.800 0.012 0.000 2.603 384 G HA2 -0.133 3.848 3.960 0.036 0.000 0.686 384 G HA3 -0.133 3.848 3.960 0.036 0.000 0.686 384 G C -0.844 174.109 174.900 0.088 0.000 1.286 384 G CA -0.338 44.796 45.100 0.057 0.000 0.871 384 G HN 0.279 nan 8.290 nan 0.000 0.568 385 H N 0.659 119.716 119.070 -0.022 0.000 2.562 385 H HA 0.506 5.084 4.556 0.036 0.000 0.230 385 H C -2.687 172.621 175.328 -0.033 0.000 1.415 385 H CA -1.774 54.250 56.048 -0.041 0.000 1.454 385 H CB 1.003 30.720 29.762 -0.075 0.000 1.716 385 H HN 0.382 nan 8.280 nan 0.000 0.538 386 P HA 0.030 nan 4.420 nan 0.000 0.275 386 P C 1.329 178.607 177.300 -0.036 0.000 1.276 386 P CA -0.325 62.778 63.100 0.005 0.000 0.782 386 P CB 0.680 32.400 31.700 0.033 0.000 0.851 387 I N 3.428 123.882 120.570 -0.193 0.000 2.113 387 I HA -0.237 3.955 4.170 0.036 0.000 0.242 387 I C 2.255 178.324 176.117 -0.080 0.000 1.057 387 I CA 2.271 63.412 61.300 -0.265 0.000 1.314 387 I CB -2.002 35.840 38.000 -0.263 0.000 1.022 387 I HN 0.422 nan 8.210 nan 0.000 0.408 388 G N -0.996 107.774 108.800 -0.050 0.000 2.650 388 G HA2 -0.141 3.841 3.960 0.036 0.000 0.214 388 G HA3 -0.141 3.841 3.960 0.036 0.000 0.214 388 G C 1.608 176.515 174.900 0.011 0.000 1.136 388 G CA 0.263 45.351 45.100 -0.019 0.000 0.789 388 G HN 0.316 nan 8.290 nan 0.000 0.536 389 M N 0.142 119.758 119.600 0.027 0.000 2.429 389 M HA 0.089 4.591 4.480 0.036 0.000 0.265 389 M C 2.399 178.735 176.300 0.059 0.000 1.120 389 M CA 0.705 56.030 55.300 0.042 0.000 1.173 389 M CB -0.069 32.556 32.600 0.041 0.000 1.343 389 M HN 0.154 nan 8.290 nan 0.000 0.464 390 S N 1.139 116.896 115.700 0.096 0.000 2.380 390 S HA -0.163 4.328 4.470 0.036 0.000 0.229 390 S C 1.831 176.465 174.600 0.057 0.000 1.043 390 S CA 1.708 59.963 58.200 0.092 0.000 1.038 390 S CB -1.000 62.304 63.200 0.172 0.000 0.872 390 S HN 0.764 nan 8.310 nan 0.000 0.456 391 G N 0.776 109.612 108.800 0.060 0.000 2.432 391 G HA2 -0.026 3.955 3.960 0.036 0.000 0.219 391 G HA3 -0.026 3.955 3.960 0.036 0.000 0.219 391 G C 1.465 176.387 174.900 0.037 0.000 1.135 391 G CA 0.914 46.041 45.100 0.045 0.000 0.767 391 G HN 0.606 nan 8.290 nan 0.000 0.550 392 A N 0.422 123.264 122.820 0.036 0.000 1.970 392 A HA 0.160 4.501 4.320 0.036 0.000 0.216 392 A C 2.258 179.872 177.584 0.050 0.000 1.170 392 A CA 1.492 53.550 52.037 0.034 0.000 0.645 392 A CB -0.362 18.657 19.000 0.031 0.000 0.816 392 A HN 0.349 nan 8.150 nan 0.000 0.447 393 R N 0.701 121.234 120.500 0.054 0.000 2.080 393 R HA -0.162 4.200 4.340 0.036 0.000 0.236 393 R C 2.138 178.497 176.300 0.098 0.000 1.137 393 R CA 2.143 58.283 56.100 0.066 0.000 0.943 393 R CB -0.622 29.700 30.300 0.036 0.000 0.846 393 R HN 0.675 nan 8.270 nan 0.000 0.431 394 I N -1.455 119.163 120.570 0.081 0.000 2.286 394 I HA -0.150 4.041 4.170 0.036 0.000 0.248 394 I C 1.804 177.994 176.117 0.121 0.000 1.115 394 I CA 1.179 62.547 61.300 0.112 0.000 1.392 394 I CB -0.388 37.660 38.000 0.080 0.000 1.065 394 I HN -0.030 nan 8.210 nan 0.000 0.418 395 V N 2.445 122.405 119.914 0.076 0.000 2.307 395 V HA -0.104 4.038 4.120 0.036 0.000 0.245 395 V C 2.970 179.087 176.094 0.038 0.000 1.045 395 V CA 2.056 64.383 62.300 0.044 0.000 1.024 395 V CB -1.639 30.195 31.823 0.017 0.000 0.651 395 V HN 0.618 nan 8.190 nan 0.000 0.449 396 G N -0.700 108.138 108.800 0.065 0.000 2.469 396 G HA2 -0.369 3.613 3.960 0.036 0.000 0.219 396 G HA3 -0.369 3.613 3.960 0.036 0.000 0.219 396 G C 1.459 176.445 174.900 0.144 0.000 1.150 396 G CA 1.503 46.652 45.100 0.081 0.000 0.763 396 G HN 0.638 nan 8.290 nan 0.000 0.561 397 H N 0.583 119.713 119.070 0.101 0.000 2.321 397 H HA 0.074 4.651 4.556 0.036 0.000 0.300 397 H C 2.602 177.976 175.328 0.077 0.000 1.087 397 H CA 1.515 57.641 56.048 0.130 0.000 1.319 397 H CB -0.365 29.473 29.762 0.127 0.000 1.379 397 H HN 0.263 nan 8.280 nan 0.000 0.501 398 L N -0.576 120.616 121.223 -0.051 0.000 2.043 398 L HA -0.242 4.119 4.340 0.036 0.000 0.212 398 L C 2.509 179.283 176.870 -0.160 0.000 1.075 398 L CA 1.871 56.639 54.840 -0.120 0.000 0.752 398 L CB -0.794 41.239 42.059 -0.044 0.000 0.891 398 L HN 0.367 nan 8.230 nan 0.000 0.432 399 T N -1.892 112.569 114.554 -0.155 0.000 2.699 399 T HA -0.213 4.159 4.350 0.036 0.000 0.268 399 T C 1.797 176.309 174.700 -0.313 0.000 1.036 399 T CA 1.404 63.359 62.100 -0.242 0.000 1.147 399 T CB -0.284 68.411 68.868 -0.289 0.000 0.862 399 T HN 0.390 nan 8.240 nan 0.000 0.446 400 H N 0.098 119.089 119.070 -0.131 0.000 2.415 400 H HA 0.324 4.902 4.556 0.036 0.000 0.297 400 H C 2.468 177.674 175.328 -0.204 0.000 1.048 400 H CA 1.155 57.117 56.048 -0.143 0.000 1.365 400 H CB -0.239 29.459 29.762 -0.107 0.000 1.421 400 H HN 0.400 nan 8.280 nan 0.000 0.533 401 A N 1.183 123.877 122.820 -0.210 0.000 2.030 401 A HA 0.116 4.457 4.320 0.036 0.000 0.215 401 A C 1.338 178.827 177.584 -0.159 0.000 1.164 401 A CA -0.150 51.737 52.037 -0.250 0.000 0.697 401 A CB -0.426 18.293 19.000 -0.468 0.000 0.827 401 A HN 0.122 nan 8.150 nan 0.000 0.457 402 L N 0.770 121.905 121.223 -0.147 0.000 2.506 402 L HA 0.060 4.421 4.340 0.036 0.000 0.281 402 L C 0.212 177.025 176.870 -0.095 0.000 1.228 402 L CA 0.076 54.849 54.840 -0.112 0.000 0.850 402 L CB 0.361 42.347 42.059 -0.121 0.000 1.110 402 L HN 0.233 nan 8.230 nan 0.000 0.496 403 K N 1.540 121.893 120.400 -0.078 0.000 2.087 403 K HA 0.222 4.563 4.320 0.036 0.000 0.255 403 K C -0.359 176.193 176.600 -0.079 0.000 0.988 403 K CA -0.686 55.560 56.287 -0.068 0.000 0.915 403 K CB 0.693 33.163 32.500 -0.050 0.000 1.043 403 K HN 0.418 nan 8.250 nan 0.000 0.457 404 Q N 0.451 120.208 119.800 -0.072 0.000 2.368 404 Q HA -0.103 4.259 4.340 0.036 0.000 0.331 404 Q C 0.768 176.713 176.000 -0.091 0.000 1.086 404 Q CA 1.649 57.404 55.803 -0.081 0.000 1.031 404 Q CB -0.053 28.648 28.738 -0.062 0.000 1.125 404 Q HN 0.802 nan 8.270 nan 0.000 0.389 405 G N 2.869 111.591 108.800 -0.130 0.000 2.304 405 G HA2 -0.328 3.654 3.960 0.036 0.000 0.252 405 G HA3 -0.328 3.654 3.960 0.036 0.000 0.252 405 G C -0.159 174.613 174.900 -0.213 0.000 1.014 405 G CA 0.411 45.415 45.100 -0.159 0.000 0.619 405 G HN 0.684 nan 8.290 nan 0.000 0.525 406 E N -0.232 119.876 120.200 -0.153 0.000 2.415 406 E HA 0.376 4.747 4.350 0.036 0.000 0.262 406 E C -0.574 175.901 176.600 -0.208 0.000 1.038 406 E CA -0.042 56.292 56.400 -0.109 0.000 0.921 406 E CB 0.392 30.056 29.700 -0.060 0.000 0.950 406 E HN 0.413 nan 8.360 nan 0.000 0.438 407 Y N -0.062 120.180 120.300 -0.096 0.000 2.330 407 Y HA 0.428 4.999 4.550 0.036 0.000 0.336 407 Y C 0.755 176.544 175.900 -0.185 0.000 1.036 407 Y CA -0.493 57.529 58.100 -0.130 0.000 1.125 407 Y CB 1.970 40.348 38.460 -0.137 0.000 1.194 407 Y HN 0.490 nan 8.280 nan 0.000 0.469 408 G N 3.853 112.622 108.800 -0.051 0.000 2.461 408 G HA2 0.553 4.534 3.960 0.036 0.000 0.323 408 G HA3 0.553 4.534 3.960 0.036 0.000 0.323 408 G C -2.010 172.779 174.900 -0.185 0.000 1.229 408 G CA -0.521 44.496 45.100 -0.139 0.000 0.941 408 G HN 0.428 nan 8.290 nan 0.000 0.477 409 L N 2.380 123.404 121.223 -0.332 0.000 2.343 409 L HA 0.802 5.164 4.340 0.036 0.000 0.278 409 L C -0.168 176.659 176.870 -0.073 0.000 0.996 409 L CA -1.014 53.648 54.840 -0.296 0.000 0.831 409 L CB 0.885 42.531 42.059 -0.688 0.000 1.232 409 L HN 0.634 nan 8.230 nan 0.000 0.413 410 A N 4.029 126.859 122.820 0.017 0.000 2.304 410 A HA 0.825 5.167 4.320 0.036 0.000 0.323 410 A C -0.240 177.410 177.584 0.111 0.000 1.195 410 A CA -0.190 51.898 52.037 0.085 0.000 0.826 410 A CB 0.912 19.954 19.000 0.069 0.000 1.184 410 A HN 0.884 nan 8.150 nan 0.000 0.496 411 S N 1.497 117.281 115.700 0.140 0.000 2.632 411 S HA 0.855 5.346 4.470 0.036 0.000 0.289 411 S C -0.759 173.905 174.600 0.106 0.000 1.115 411 S CA -0.619 57.659 58.200 0.130 0.000 0.889 411 S CB 1.509 64.806 63.200 0.161 0.000 1.116 411 S HN 1.342 nan 8.310 nan 0.000 0.486 412 I N 1.147 121.777 120.570 0.099 0.000 2.715 412 I HA 0.416 4.608 4.170 0.036 0.000 0.288 412 I C -0.677 175.503 176.117 0.105 0.000 1.371 412 I CA -0.733 60.620 61.300 0.088 0.000 1.056 412 I CB 1.210 39.252 38.000 0.069 0.000 1.339 412 I HN 1.253 nan 8.210 nan 0.000 0.425 413 C N 4.145 123.524 119.300 0.132 0.000 2.520 413 C HA 0.844 5.326 4.460 0.036 0.000 0.376 413 C C -0.067 174.978 174.990 0.092 0.000 1.268 413 C CA -0.183 58.941 59.018 0.178 0.000 2.414 413 C CB 0.078 28.029 27.740 0.352 0.000 2.521 413 C HN 0.897 nan 8.230 nan 0.000 0.618 414 N N -0.285 118.448 118.700 0.056 0.000 2.284 414 N HA 0.565 5.326 4.740 0.036 0.000 0.289 414 N C -0.303 175.116 175.510 -0.151 0.000 1.179 414 N CA -0.222 52.793 53.050 -0.059 0.000 0.774 414 N CB 1.088 39.567 38.487 -0.014 0.000 1.548 414 N HN 1.149 nan 8.380 nan 0.000 0.473 415 G N -0.884 107.761 108.800 -0.259 0.000 2.287 415 G HA2 0.327 4.309 3.960 0.036 0.000 0.235 415 G HA3 0.327 4.309 3.960 0.036 0.000 0.235 415 G C 1.108 175.991 174.900 -0.029 0.000 1.258 415 G CA 0.098 45.060 45.100 -0.230 0.000 0.884 415 G HN 1.736 nan 8.290 nan 0.000 0.518 416 G N 0.307 109.159 108.800 0.088 0.000 2.176 416 G HA2 0.209 4.190 3.960 0.036 0.000 0.253 416 G HA3 0.209 4.190 3.960 0.036 0.000 0.253 416 G C 1.378 176.377 174.900 0.164 0.000 0.979 416 G CA 0.889 46.117 45.100 0.213 0.000 0.641 416 G HN 2.707 nan 8.290 nan 0.000 0.530 417 G N -1.416 107.499 108.800 0.193 0.000 2.134 417 G HA2 0.318 4.300 3.960 0.036 0.000 0.209 417 G HA3 0.318 4.300 3.960 0.036 0.000 0.209 417 G C 1.088 176.091 174.900 0.172 0.000 0.993 417 G CA 0.837 46.069 45.100 0.219 0.000 0.669 417 G HN 2.037 nan 8.290 nan 0.000 0.519 418 G N -0.831 108.055 108.800 0.143 0.000 2.488 418 G HA2 0.971 4.952 3.960 0.036 0.000 0.318 418 G HA3 0.971 4.952 3.960 0.036 0.000 0.318 418 G C -0.135 174.847 174.900 0.137 0.000 1.188 418 G CA 0.093 45.263 45.100 0.117 0.000 0.944 418 G HN 1.633 nan 8.290 nan 0.000 0.495 419 A N -0.269 122.626 122.820 0.125 0.000 2.572 419 A HA 0.838 5.179 4.320 0.036 0.000 0.295 419 A C -0.403 177.246 177.584 0.108 0.000 1.072 419 A CA -0.519 51.592 52.037 0.124 0.000 0.691 419 A CB 1.716 20.800 19.000 0.141 0.000 1.291 419 A HN 0.897 nan 8.150 nan 0.000 0.404 420 S N -0.594 115.166 115.700 0.100 0.000 2.566 420 S HA 0.899 5.390 4.470 0.036 0.000 0.298 420 S C -0.452 174.214 174.600 0.111 0.000 1.083 420 S CA 0.013 58.273 58.200 0.101 0.000 0.978 420 S CB 1.833 65.077 63.200 0.072 0.000 1.073 420 S HN 1.880 nan 8.310 nan 0.000 0.491 421 A N 2.136 125.034 122.820 0.131 0.000 2.488 421 A HA 0.817 5.158 4.320 0.036 0.000 0.298 421 A C -1.104 176.575 177.584 0.159 0.000 1.044 421 A CA -0.552 51.565 52.037 0.132 0.000 0.693 421 A CB 1.409 20.489 19.000 0.133 0.000 1.272 421 A HN 0.810 nan 8.150 nan 0.000 0.402 422 M N 2.779 122.455 119.600 0.127 0.000 2.327 422 M HA 0.680 5.181 4.480 0.036 0.000 0.298 422 M C -2.111 174.237 176.300 0.081 0.000 1.065 422 M CA -0.930 54.459 55.300 0.148 0.000 0.916 422 M CB 1.674 34.338 32.600 0.107 0.000 1.630 422 M HN 0.743 nan 8.290 nan 0.000 0.442 423 L N 6.099 127.375 121.223 0.088 0.000 2.307 423 L HA 0.698 5.059 4.340 0.036 0.000 0.284 423 L C -1.599 175.311 176.870 0.066 0.000 1.023 423 L CA -0.244 54.623 54.840 0.046 0.000 0.810 423 L CB 1.190 43.273 42.059 0.041 0.000 1.231 423 L HN 0.663 nan 8.230 nan 0.000 0.423 424 I N 4.218 124.805 120.570 0.030 0.000 2.689 424 I HA 0.428 4.620 4.170 0.036 0.000 0.299 424 I C -0.792 175.273 176.117 -0.087 0.000 1.059 424 I CA -0.560 60.730 61.300 -0.016 0.000 1.055 424 I CB 2.136 40.115 38.000 -0.035 0.000 1.243 424 I HN 0.675 nan 8.210 nan 0.000 0.425 425 Q N 3.855 123.550 119.800 -0.174 0.000 2.321 425 Q HA 0.324 4.685 4.340 0.036 0.000 0.270 425 Q C -0.763 175.087 176.000 -0.251 0.000 1.032 425 Q CA -0.712 54.876 55.803 -0.358 0.000 0.784 425 Q CB 2.719 31.105 28.738 -0.586 0.000 1.264 425 Q HN 0.488 nan 8.270 nan 0.000 0.448 426 K N 0.000 120.258 120.400 -0.236 0.000 2.780 426 K HA 0.000 4.342 4.320 0.036 0.000 0.191 426 K CA 0.000 56.185 56.287 -0.170 0.000 0.838 426 K CB 0.000 32.411 32.500 -0.149 0.000 1.064 426 K HN 0.000 nan 8.250 nan 0.000 0.543