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 2wu9_1_B DATA FIRST_RESID 47 DATA SEQUENCE LYGDDVVIVA AHRTPLCKSK RGNFKDTYPD DLLAPVLRAL IEKTNLNPSE DATA SEQUENCE VGDIVVGTVL APGSQRASEC RMAAFYAGFP ETVAVRTVNR QCSSGLQAVA DATA SEQUENCE DVAAAIKAGF YDIGIGAGLE SMTTNPMAWE GSVNPAVKKF AQAQNCLLPM DATA SEQUENCE GVTSENVAQR FGVSRQEQDQ AAVDSHRKAA AATAAGKFKD EIIPVKTKLV DATA SEQUENCE DPKTGDEKPI TVSVDDGIRP TTTLASLGKL KPVFKKDGTT TAGNSSQVSD DATA SEQUENCE GAGAVLLMKR SVAMQKGLPV LGVFRTFAAV GVDPAIMGIG PAVAIPAAVK DATA SEQUENCE AAGLELDDID LFEINEAFAS QFVYCRNKLG LDPEKINVNG GAMAIGHPLG DATA SEQUENCE ATGARCVATL LHEMKRRGKD CRFGVVSMCI GTGMGAAAVF ERGDGVDELR DATA SEQUENCE NA 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 47 L HA 0.000 nan 4.340 nan 0.000 0.249 47 L C 0.000 176.943 176.870 0.122 0.000 1.165 47 L CA 0.000 54.889 54.840 0.082 0.000 0.813 47 L CB 0.000 42.089 42.059 0.050 0.000 0.961 48 Y N 0.659 120.971 120.300 0.020 0.000 2.526 48 Y HA 0.431 5.029 4.550 0.081 0.000 0.330 48 Y C 1.610 177.522 175.900 0.021 0.000 1.156 48 Y CA 0.755 58.866 58.100 0.018 0.000 1.419 48 Y CB 1.502 39.973 38.460 0.019 0.000 1.250 48 Y HN 0.274 nan 8.280 nan 0.000 0.540 49 G N 3.569 112.080 108.800 -0.481 0.000 2.470 49 G HA2 -0.206 3.803 3.960 0.081 0.000 0.220 49 G HA3 -0.206 3.803 3.960 0.081 0.000 0.220 49 G C 0.875 175.559 174.900 -0.359 0.000 1.121 49 G CA 0.857 45.743 45.100 -0.356 0.000 0.766 49 G HN 0.696 nan 8.290 nan 0.000 0.553 50 D N 0.604 120.639 120.400 -0.608 0.000 2.339 50 D HA 0.072 4.761 4.640 0.081 0.000 0.217 50 D C 0.104 176.410 176.300 0.009 0.000 1.050 50 D CA -0.081 53.771 54.000 -0.246 0.000 0.856 50 D CB 0.165 40.863 40.800 -0.170 0.000 0.922 50 D HN 0.145 nan 8.370 nan 0.000 0.518 51 D N 0.423 120.869 120.400 0.078 0.000 2.449 51 D HA -0.002 4.687 4.640 0.081 0.000 0.236 51 D C 0.265 176.622 176.300 0.095 0.000 1.149 51 D CA 0.133 54.218 54.000 0.143 0.000 0.878 51 D CB 1.474 42.363 40.800 0.149 0.000 1.198 51 D HN -0.177 nan 8.370 nan 0.000 0.446 52 V N 2.841 122.832 119.914 0.129 0.000 2.408 52 V HA 0.203 4.372 4.120 0.081 0.000 0.267 52 V C 0.526 176.710 176.094 0.151 0.000 1.047 52 V CA -0.495 61.867 62.300 0.104 0.000 0.937 52 V CB 0.978 32.836 31.823 0.059 0.000 0.999 52 V HN 0.349 nan 8.190 nan 0.000 0.472 53 V N 3.859 123.838 119.914 0.109 0.000 2.881 53 V HA 0.724 4.893 4.120 0.081 0.000 0.316 53 V C -0.507 175.649 176.094 0.103 0.000 1.070 53 V CA -1.003 61.365 62.300 0.114 0.000 0.976 53 V CB 1.990 33.857 31.823 0.074 0.000 1.038 53 V HN 0.538 nan 8.190 nan 0.000 0.446 54 I N 3.182 123.812 120.570 0.100 0.000 2.321 54 I HA 0.404 4.623 4.170 0.081 0.000 0.291 54 I C 0.917 177.048 176.117 0.023 0.000 0.998 54 I CA -0.041 61.295 61.300 0.061 0.000 1.227 54 I CB 1.821 39.845 38.000 0.040 0.000 1.368 54 I HN 0.684 nan 8.210 nan 0.000 0.466 55 V N 2.961 122.891 119.914 0.028 0.000 3.644 55 V HA 0.728 4.897 4.120 0.081 0.000 0.267 55 V C 0.627 176.739 176.094 0.029 0.000 1.277 55 V CA 0.412 62.727 62.300 0.025 0.000 1.096 55 V CB -0.426 31.420 31.823 0.038 0.000 0.828 55 V HN 0.708 nan 8.190 nan 0.000 0.446 56 A N -0.322 122.514 122.820 0.026 0.000 2.594 56 A HA 0.934 5.303 4.320 0.081 0.000 0.296 56 A C -0.826 176.750 177.584 -0.014 0.000 1.061 56 A CA 0.042 52.103 52.037 0.041 0.000 0.689 56 A CB 1.410 20.510 19.000 0.167 0.000 1.280 56 A HN 1.641 nan 8.150 nan 0.000 0.406 57 A N 2.250 124.979 122.820 -0.152 0.000 2.456 57 A HA 0.791 5.160 4.320 0.081 0.000 0.288 57 A C -1.194 176.221 177.584 -0.282 0.000 1.042 57 A CA -0.399 51.561 52.037 -0.127 0.000 0.738 57 A CB 0.988 19.904 19.000 -0.141 0.000 1.266 57 A HN 0.947 nan 8.150 nan 0.000 0.407 58 H N 0.778 119.911 119.070 0.105 0.000 2.977 58 H HA 0.725 5.328 4.556 0.078 0.000 0.350 58 H C -0.417 174.936 175.328 0.041 0.000 1.238 58 H CA -0.411 55.682 56.048 0.075 0.000 1.124 58 H CB 2.360 32.157 29.762 0.058 0.000 1.866 58 H HN 0.949 nan 8.280 nan 0.000 0.550 59 R N -0.811 119.789 120.500 0.167 0.000 2.739 59 R HA 0.448 4.837 4.340 0.081 0.000 0.271 59 R C -0.733 175.610 176.300 0.072 0.000 1.010 59 R CA -0.862 55.288 56.100 0.083 0.000 0.897 59 R CB 1.213 31.535 30.300 0.037 0.000 1.236 59 R HN 0.618 nan 8.270 nan 0.000 0.466 60 T N -0.778 113.810 114.554 0.057 0.000 2.828 60 T HA 0.363 4.762 4.350 0.081 0.000 0.290 60 T C -2.123 172.643 174.700 0.111 0.000 1.019 60 T CA -1.482 60.675 62.100 0.095 0.000 1.031 60 T CB 0.677 69.584 68.868 0.065 0.000 1.001 60 T HN 0.390 nan 8.240 nan 0.000 0.531 61 P HA 0.195 nan 4.420 nan 0.000 0.269 61 P C -0.668 176.739 177.300 0.179 0.000 1.211 61 P CA -0.208 62.943 63.100 0.086 0.000 0.781 61 P CB 0.255 31.974 31.700 0.033 0.000 0.877 62 L N 1.633 122.880 121.223 0.039 0.000 2.307 62 L HA 0.499 4.888 4.340 0.081 0.000 0.284 62 L C -0.292 176.586 176.870 0.012 0.000 1.023 62 L CA -0.550 54.336 54.840 0.076 0.000 0.810 62 L CB 1.267 43.330 42.059 0.006 0.000 1.231 62 L HN 0.352 nan 8.230 nan 0.000 0.423 63 C N 1.459 120.794 119.300 0.059 0.000 2.707 63 C HA 0.367 4.876 4.460 0.081 0.000 0.313 63 C C 0.136 175.130 174.990 0.007 0.000 1.209 63 C CA -1.316 57.668 59.018 -0.056 0.000 1.635 63 C CB 2.159 29.738 27.740 -0.270 0.000 2.206 63 C HN 0.722 nan 8.230 nan 0.000 0.485 64 K N 1.761 122.150 120.400 -0.019 0.000 2.484 64 K HA 0.218 4.586 4.320 0.081 0.000 0.280 64 K C 0.567 177.175 176.600 0.014 0.000 1.013 64 K CA 0.305 56.593 56.287 0.002 0.000 1.029 64 K CB 0.408 32.906 32.500 -0.004 0.000 0.902 64 K HN 0.868 nan 8.250 nan 0.000 0.481 65 S N 2.752 118.465 115.700 0.022 0.000 2.572 65 S HA 0.097 4.616 4.470 0.081 0.000 0.279 65 S C 0.448 175.056 174.600 0.013 0.000 1.341 65 S CA -0.307 57.907 58.200 0.023 0.000 1.043 65 S CB 1.003 64.213 63.200 0.017 0.000 0.887 65 S HN 0.825 nan 8.310 nan 0.000 0.516 66 K N 0.786 121.192 120.400 0.010 0.000 3.658 66 K HA -0.251 4.118 4.320 0.081 0.000 0.372 66 K C 1.371 177.971 176.600 -0.001 0.000 0.598 66 K CA 1.962 58.250 56.287 0.002 0.000 1.635 66 K CB -1.106 31.396 32.500 0.002 0.000 1.178 66 K HN 0.754 nan 8.250 nan 0.000 0.470 67 R N 0.400 120.898 120.500 -0.002 0.000 2.419 67 R HA 0.160 4.548 4.340 0.081 0.000 0.235 67 R C 1.116 177.405 176.300 -0.018 0.000 0.899 67 R CA 0.386 56.481 56.100 -0.008 0.000 1.048 67 R CB 1.141 31.436 30.300 -0.007 0.000 1.182 67 R HN 0.232 nan 8.270 nan 0.000 0.544 68 G N 0.208 108.995 108.800 -0.021 0.000 2.525 68 G HA2 -0.011 3.998 3.960 0.081 0.000 0.287 68 G HA3 -0.011 3.998 3.960 0.081 0.000 0.287 68 G C 0.326 175.180 174.900 -0.076 0.000 1.350 68 G CA -0.471 44.598 45.100 -0.053 0.000 1.039 68 G HN 0.004 nan 8.290 nan 0.000 0.513 69 N N -0.962 117.629 118.700 -0.181 0.000 2.512 69 N HA -0.012 4.777 4.740 0.081 0.000 0.183 69 N C 0.825 176.224 175.510 -0.185 0.000 1.073 69 N CA 0.506 53.413 53.050 -0.237 0.000 0.911 69 N CB -0.030 38.236 38.487 -0.367 0.000 0.964 69 N HN 0.312 nan 8.380 nan 0.000 0.447 70 F N 0.878 120.819 119.950 -0.015 0.000 2.641 70 F HA 0.204 4.791 4.527 0.099 0.000 0.302 70 F C 1.725 177.504 175.800 -0.035 0.000 1.098 70 F CA -0.531 57.458 58.000 -0.018 0.000 1.318 70 F CB -0.114 38.877 39.000 -0.015 0.000 1.035 70 F HN 0.054 nan 8.300 nan 0.000 0.551 71 K N -0.545 119.920 120.400 0.109 0.000 2.280 71 K HA -0.130 4.239 4.320 0.081 0.000 0.202 71 K C 0.095 176.693 176.600 -0.002 0.000 1.047 71 K CA 1.786 58.096 56.287 0.039 0.000 0.942 71 K CB -0.091 32.415 32.500 0.011 0.000 0.739 71 K HN 0.103 nan 8.250 nan 0.000 0.457 72 D N 1.042 121.452 120.400 0.017 0.000 2.462 72 D HA 0.071 4.759 4.640 0.081 0.000 0.221 72 D C -0.547 175.729 176.300 -0.039 0.000 1.173 72 D CA 0.104 54.084 54.000 -0.033 0.000 0.831 72 D CB 1.018 41.821 40.800 0.004 0.000 1.001 72 D HN 0.093 nan 8.370 nan 0.000 0.499 73 T N 0.772 115.324 114.554 -0.003 0.000 2.771 73 T HA 0.260 4.659 4.350 0.081 0.000 0.281 73 T C 0.037 174.701 174.700 -0.061 0.000 0.982 73 T CA -0.441 61.672 62.100 0.021 0.000 0.978 73 T CB 0.973 69.875 68.868 0.057 0.000 0.930 73 T HN -0.081 nan 8.240 nan 0.000 0.447 74 Y N 3.498 123.802 120.300 0.006 0.000 2.457 74 Y HA 0.144 4.744 4.550 0.082 0.000 0.341 74 Y C -1.189 174.697 175.900 -0.024 0.000 1.240 74 Y CA -1.665 56.439 58.100 0.007 0.000 1.437 74 Y CB 0.272 38.756 38.460 0.041 0.000 1.328 74 Y HN 0.522 nan 8.280 nan 0.000 0.588 75 P HA -0.206 nan 4.420 nan 0.000 0.216 75 P C 0.886 178.201 177.300 0.024 0.000 1.153 75 P CA 2.047 65.165 63.100 0.030 0.000 0.858 75 P CB 0.112 31.828 31.700 0.027 0.000 0.789 76 D N -0.935 119.511 120.400 0.076 0.000 2.178 76 D HA -0.181 4.508 4.640 0.081 0.000 0.201 76 D C 1.191 177.560 176.300 0.116 0.000 0.980 76 D CA 1.217 55.236 54.000 0.032 0.000 0.842 76 D CB -1.320 39.457 40.800 -0.040 0.000 0.948 76 D HN 0.115 nan 8.370 nan 0.000 0.472 77 D N -0.537 119.956 120.400 0.154 0.000 2.355 77 D HA 0.078 4.767 4.640 0.081 0.000 0.218 77 D C 1.971 178.245 176.300 -0.044 0.000 1.004 77 D CA 0.119 54.183 54.000 0.106 0.000 0.880 77 D CB 0.271 41.134 40.800 0.105 0.000 0.911 77 D HN 0.316 nan 8.370 nan 0.000 0.528 78 L N -0.320 120.835 121.223 -0.112 0.000 2.168 78 L HA -0.010 4.379 4.340 0.081 0.000 0.203 78 L C 2.111 178.908 176.870 -0.122 0.000 1.078 78 L CA 0.292 54.994 54.840 -0.230 0.000 0.780 78 L CB -0.075 41.815 42.059 -0.283 0.000 0.939 78 L HN 0.040 nan 8.230 nan 0.000 0.451 79 L N 0.278 121.456 121.223 -0.075 0.000 2.095 79 L HA 0.035 4.424 4.340 0.081 0.000 0.204 79 L C 2.617 179.465 176.870 -0.035 0.000 1.080 79 L CA 1.783 56.585 54.840 -0.063 0.000 0.759 79 L CB -0.653 41.355 42.059 -0.085 0.000 0.914 79 L HN 0.110 nan 8.230 nan 0.000 0.439 80 A N 0.408 123.231 122.820 0.004 0.000 1.892 80 A HA -0.130 4.239 4.320 0.081 0.000 0.218 80 A C 0.010 177.634 177.584 0.067 0.000 1.188 80 A CA 2.050 54.124 52.037 0.061 0.000 0.631 80 A CB -2.112 17.002 19.000 0.189 0.000 0.822 80 A HN 0.439 nan 8.150 nan 0.000 0.447 81 P HA -0.100 nan 4.420 nan 0.000 0.216 81 P C 1.519 178.837 177.300 0.030 0.000 1.150 81 P CA 1.460 64.581 63.100 0.034 0.000 0.837 81 P CB -0.159 31.550 31.700 0.014 0.000 0.786 82 V N -0.855 119.074 119.914 0.025 0.000 2.488 82 V HA -0.158 4.011 4.120 0.081 0.000 0.246 82 V C 2.459 178.593 176.094 0.068 0.000 1.046 82 V CA 1.322 63.647 62.300 0.043 0.000 1.053 82 V CB -1.265 30.584 31.823 0.042 0.000 0.679 82 V HN 0.048 nan 8.190 nan 0.000 0.458 83 L N 0.024 121.283 121.223 0.059 0.000 2.017 83 L HA -0.178 4.211 4.340 0.081 0.000 0.208 83 L C 2.773 179.797 176.870 0.256 0.000 1.073 83 L CA 2.009 56.916 54.840 0.112 0.000 0.745 83 L CB -0.650 41.394 42.059 -0.024 0.000 0.894 83 L HN 0.273 nan 8.230 nan 0.000 0.432 84 R N 0.518 121.136 120.500 0.197 0.000 2.081 84 R HA -0.178 4.211 4.340 0.081 0.000 0.235 84 R C 2.336 178.677 176.300 0.069 0.000 1.131 84 R CA 1.460 57.648 56.100 0.147 0.000 0.960 84 R CB -0.241 30.119 30.300 0.101 0.000 0.856 84 R HN 0.328 nan 8.270 nan 0.000 0.436 85 A N 1.232 124.072 122.820 0.033 0.000 1.940 85 A HA -0.134 4.235 4.320 0.081 0.000 0.219 85 A C 2.212 179.799 177.584 0.005 0.000 1.176 85 A CA 1.266 53.276 52.037 -0.045 0.000 0.631 85 A CB -0.532 18.372 19.000 -0.159 0.000 0.814 85 A HN 0.363 nan 8.150 nan 0.000 0.446 86 L N -0.258 121.021 121.223 0.094 0.000 2.046 86 L HA -0.196 4.193 4.340 0.081 0.000 0.208 86 L C 2.588 179.513 176.870 0.092 0.000 1.077 86 L CA 1.844 56.769 54.840 0.141 0.000 0.747 86 L CB -0.633 41.527 42.059 0.168 0.000 0.896 86 L HN 0.684 nan 8.230 nan 0.000 0.432 87 I N -3.617 116.991 120.570 0.062 0.000 2.716 87 I HA -0.085 4.134 4.170 0.081 0.000 0.259 87 I C 2.061 178.160 176.117 -0.030 0.000 1.172 87 I CA 0.887 62.176 61.300 -0.018 0.000 1.478 87 I CB -0.394 37.512 38.000 -0.157 0.000 1.104 87 I HN 0.174 nan 8.210 nan 0.000 0.439 88 E N 2.173 122.362 120.200 -0.019 0.000 2.047 88 E HA -0.160 4.239 4.350 0.081 0.000 0.191 88 E C 2.002 178.598 176.600 -0.007 0.000 0.987 88 E CA 1.205 57.592 56.400 -0.021 0.000 0.799 88 E CB -0.047 29.639 29.700 -0.024 0.000 0.752 88 E HN 0.533 nan 8.360 nan 0.000 0.449 89 K N 0.117 120.522 120.400 0.007 0.000 2.288 89 K HA -0.058 4.311 4.320 0.081 0.000 0.201 89 K C 1.960 178.587 176.600 0.044 0.000 1.048 89 K CA 1.496 57.801 56.287 0.031 0.000 0.956 89 K CB 0.111 32.648 32.500 0.060 0.000 0.746 89 K HN 0.178 nan 8.250 nan 0.000 0.461 90 T N -2.205 112.371 114.554 0.038 0.000 3.054 90 T HA 0.093 4.492 4.350 0.081 0.000 0.255 90 T C 0.260 174.966 174.700 0.010 0.000 1.035 90 T CA -0.459 61.660 62.100 0.031 0.000 0.941 90 T CB -0.023 68.869 68.868 0.040 0.000 1.026 90 T HN 0.072 nan 8.240 nan 0.000 0.533 91 N N 0.950 119.648 118.700 -0.003 0.000 2.721 91 N HA -0.130 4.658 4.740 0.081 0.000 0.249 91 N C -0.659 174.836 175.510 -0.025 0.000 1.072 91 N CA 0.303 53.344 53.050 -0.016 0.000 0.710 91 N CB -1.357 37.125 38.487 -0.009 0.000 0.993 91 N HN 0.463 nan 8.380 nan 0.000 0.547 92 L N 1.178 122.380 121.223 -0.035 0.000 2.275 92 L HA 0.350 4.739 4.340 0.081 0.000 0.288 92 L C 0.116 176.934 176.870 -0.088 0.000 1.046 92 L CA -0.548 54.265 54.840 -0.045 0.000 0.805 92 L CB 0.880 42.922 42.059 -0.028 0.000 1.193 92 L HN -0.021 nan 8.230 nan 0.000 0.426 93 N N 7.206 125.859 118.700 -0.078 0.000 2.440 93 N HA 0.086 4.875 4.740 0.081 0.000 0.265 93 N C -1.764 173.657 175.510 -0.148 0.000 1.239 93 N CA -1.234 51.753 53.050 -0.105 0.000 0.909 93 N CB 0.879 39.326 38.487 -0.067 0.000 1.066 93 N HN 0.478 nan 8.380 nan 0.000 0.474 94 P HA -0.073 nan 4.420 nan 0.000 0.222 94 P C 0.816 178.026 177.300 -0.150 0.000 1.147 94 P CA 0.924 63.775 63.100 -0.414 0.000 0.790 94 P CB 0.357 31.483 31.700 -0.957 0.000 0.780 95 S N 0.431 116.074 115.700 -0.095 0.000 2.419 95 S HA -0.144 4.374 4.470 0.081 0.000 0.235 95 S C 1.639 176.228 174.600 -0.018 0.000 1.019 95 S CA 1.126 59.307 58.200 -0.030 0.000 0.982 95 S CB -0.697 62.489 63.200 -0.025 0.000 0.789 95 S HN 0.430 nan 8.310 nan 0.000 0.490 96 E N 0.679 120.864 120.200 -0.026 0.000 2.482 96 E HA 0.027 4.425 4.350 0.081 0.000 0.196 96 E C -0.214 176.381 176.600 -0.008 0.000 1.047 96 E CA 0.053 56.446 56.400 -0.011 0.000 0.869 96 E CB 0.123 29.818 29.700 -0.010 0.000 0.836 96 E HN 0.220 nan 8.360 nan 0.000 0.520 97 V N 1.280 121.194 119.914 0.000 0.000 2.508 97 V HA 0.056 4.224 4.120 0.081 0.000 0.281 97 V C 1.414 177.426 176.094 -0.137 0.000 1.041 97 V CA 0.422 62.711 62.300 -0.019 0.000 1.016 97 V CB 1.309 33.201 31.823 0.115 0.000 0.984 97 V HN 0.246 nan 8.190 nan 0.000 0.478 98 G N 3.228 111.828 108.800 -0.332 0.000 2.464 98 G HA2 0.029 4.037 3.960 0.081 0.000 0.217 98 G HA3 0.029 4.037 3.960 0.081 0.000 0.217 98 G C 0.191 174.655 174.900 -0.726 0.000 1.138 98 G CA 0.473 45.220 45.100 -0.587 0.000 0.793 98 G HN 0.673 nan 8.290 nan 0.000 0.539 99 D N -1.619 118.359 120.400 -0.705 0.000 2.663 99 D HA 0.325 5.014 4.640 0.081 0.000 0.233 99 D C -1.393 174.740 176.300 -0.278 0.000 1.240 99 D CA -0.633 53.119 54.000 -0.413 0.000 0.774 99 D CB 1.378 41.974 40.800 -0.339 0.000 1.443 99 D HN -0.068 nan 8.370 nan 0.000 0.441 100 I N 1.972 122.406 120.570 -0.226 0.000 2.382 100 I HA 0.388 4.607 4.170 0.081 0.000 0.286 100 I C -0.465 175.560 176.117 -0.152 0.000 1.002 100 I CA -0.937 60.234 61.300 -0.215 0.000 1.135 100 I CB 1.773 39.575 38.000 -0.331 0.000 1.288 100 I HN 0.051 nan 8.210 nan 0.000 0.448 101 V N 7.383 127.235 119.914 -0.104 0.000 2.357 101 V HA 0.368 4.537 4.120 0.081 0.000 0.284 101 V C -0.063 175.990 176.094 -0.069 0.000 1.018 101 V CA -0.668 61.591 62.300 -0.069 0.000 0.841 101 V CB 1.847 33.650 31.823 -0.034 0.000 0.991 101 V HN 0.392 nan 8.190 nan 0.000 0.437 102 V N 3.912 123.784 119.914 -0.070 0.000 2.357 102 V HA 0.599 4.767 4.120 0.081 0.000 0.284 102 V C 0.844 176.914 176.094 -0.039 0.000 1.018 102 V CA -0.503 61.760 62.300 -0.062 0.000 0.841 102 V CB 1.609 33.383 31.823 -0.082 0.000 0.991 102 V HN 0.921 nan 8.190 nan 0.000 0.437 103 G N 2.401 111.188 108.800 -0.023 0.000 2.358 103 G HA2 0.509 4.518 3.960 0.081 0.000 0.273 103 G HA3 0.509 4.518 3.960 0.081 0.000 0.273 103 G C -0.184 174.712 174.900 -0.006 0.000 1.215 103 G CA 0.036 45.134 45.100 -0.005 0.000 0.910 103 G HN 0.727 nan 8.290 nan 0.000 0.467 104 T N 0.775 115.324 114.554 -0.008 0.000 3.047 104 T HA 0.339 4.738 4.350 0.081 0.000 0.340 104 T C 0.385 175.078 174.700 -0.012 0.000 1.421 104 T CA -0.374 61.717 62.100 -0.014 0.000 1.090 104 T CB 1.733 70.585 68.868 -0.028 0.000 1.292 104 T HN 0.212 nan 8.240 nan 0.000 0.480 105 V N 4.089 123.994 119.914 -0.015 0.000 2.911 105 V HA 0.275 4.444 4.120 0.081 0.000 0.237 105 V C 2.017 178.099 176.094 -0.019 0.000 1.156 105 V CA 0.367 62.661 62.300 -0.011 0.000 1.180 105 V CB -0.144 31.675 31.823 -0.008 0.000 0.932 105 V HN 0.769 nan 8.190 nan 0.000 0.483 106 L N 0.284 121.492 121.223 -0.024 0.000 2.416 106 L HA 0.413 4.801 4.340 0.081 0.000 0.216 106 L C 1.303 178.155 176.870 -0.029 0.000 1.098 106 L CA 0.435 55.261 54.840 -0.024 0.000 0.840 106 L CB -0.168 41.880 42.059 -0.020 0.000 0.981 106 L HN 0.284 nan 8.230 nan 0.000 0.462 107 A N 0.265 123.069 122.820 -0.028 0.000 2.287 107 A HA 0.505 4.873 4.320 0.081 0.000 0.273 107 A C -2.152 175.411 177.584 -0.035 0.000 1.091 107 A CA -1.160 50.861 52.037 -0.026 0.000 0.817 107 A CB -0.457 18.532 19.000 -0.019 0.000 1.069 107 A HN -0.053 nan 8.150 nan 0.000 0.492 108 P HA 0.097 nan 4.420 nan 0.000 0.262 108 P C 1.146 178.425 177.300 -0.035 0.000 1.182 108 P CA 0.807 63.884 63.100 -0.039 0.000 0.761 108 P CB 0.553 32.235 31.700 -0.030 0.000 0.795 109 G N 1.790 110.567 108.800 -0.039 0.000 2.459 109 G HA2 -0.281 3.728 3.960 0.081 0.000 0.217 109 G HA3 -0.281 3.728 3.960 0.081 0.000 0.217 109 G C 1.761 176.643 174.900 -0.031 0.000 1.183 109 G CA 1.035 46.114 45.100 -0.035 0.000 0.776 109 G HN 0.541 nan 8.290 nan 0.000 0.552 110 S N -0.207 115.476 115.700 -0.028 0.000 2.355 110 S HA -0.169 4.350 4.470 0.081 0.000 0.222 110 S C 2.379 176.965 174.600 -0.024 0.000 1.031 110 S CA 1.900 60.085 58.200 -0.025 0.000 0.993 110 S CB -0.395 62.792 63.200 -0.021 0.000 0.859 110 S HN 0.559 nan 8.310 nan 0.000 0.453 111 Q N 0.238 120.026 119.800 -0.020 0.000 2.077 111 Q HA -0.223 4.166 4.340 0.081 0.000 0.206 111 Q C 2.289 178.276 176.000 -0.021 0.000 0.989 111 Q CA 1.881 57.675 55.803 -0.015 0.000 0.853 111 Q CB -0.224 28.510 28.738 -0.008 0.000 0.907 111 Q HN 0.392 nan 8.270 nan 0.000 0.418 112 R N 0.237 120.723 120.500 -0.025 0.000 2.092 112 R HA -0.015 4.374 4.340 0.081 0.000 0.231 112 R C 1.941 178.213 176.300 -0.047 0.000 1.119 112 R CA 1.630 57.711 56.100 -0.031 0.000 0.970 112 R CB -0.875 29.407 30.300 -0.030 0.000 0.864 112 R HN 0.369 nan 8.270 nan 0.000 0.440 113 A N -0.446 122.346 122.820 -0.046 0.000 1.933 113 A HA -0.118 4.251 4.320 0.081 0.000 0.218 113 A C 2.225 179.770 177.584 -0.065 0.000 1.175 113 A CA 1.894 53.897 52.037 -0.058 0.000 0.628 113 A CB -0.706 18.265 19.000 -0.048 0.000 0.814 113 A HN 0.430 nan 8.150 nan 0.000 0.444 114 S N -0.272 115.399 115.700 -0.048 0.000 2.356 114 S HA -0.177 4.341 4.470 0.081 0.000 0.223 114 S C 1.822 176.383 174.600 -0.065 0.000 1.032 114 S CA 1.588 59.762 58.200 -0.043 0.000 1.005 114 S CB -0.327 62.858 63.200 -0.024 0.000 0.867 114 S HN 0.723 nan 8.310 nan 0.000 0.449 115 E N 0.071 120.231 120.200 -0.066 0.000 2.118 115 E HA -0.153 4.245 4.350 0.081 0.000 0.195 115 E C 2.166 178.679 176.600 -0.145 0.000 0.992 115 E CA 1.256 57.602 56.400 -0.089 0.000 0.804 115 E CB -0.240 29.432 29.700 -0.046 0.000 0.741 115 E HN 0.479 nan 8.360 nan 0.000 0.458 116 C N 0.167 119.388 119.300 -0.133 0.000 2.440 116 C HA -0.034 4.475 4.460 0.081 0.000 0.278 116 C C 2.618 177.469 174.990 -0.231 0.000 1.295 116 C CA 0.491 59.406 59.018 -0.172 0.000 1.738 116 C CB -0.723 26.929 27.740 -0.147 0.000 1.987 116 C HN 0.368 nan 8.230 nan 0.000 0.492 117 R N 0.848 121.227 120.500 -0.200 0.000 2.081 117 R HA -0.071 4.318 4.340 0.081 0.000 0.235 117 R C 2.114 178.274 176.300 -0.234 0.000 1.131 117 R CA 1.757 57.709 56.100 -0.246 0.000 0.960 117 R CB -0.363 29.857 30.300 -0.134 0.000 0.856 117 R HN 0.471 nan 8.270 nan 0.000 0.436 118 M N -0.240 119.261 119.600 -0.166 0.000 2.080 118 M HA -0.135 4.394 4.480 0.081 0.000 0.260 118 M C 2.391 178.295 176.300 -0.660 0.000 1.068 118 M CA 1.981 57.122 55.300 -0.266 0.000 1.109 118 M CB -0.362 32.049 32.600 -0.316 0.000 1.342 118 M HN 0.345 nan 8.290 nan 0.000 0.405 119 A N 0.431 122.905 122.820 -0.575 0.000 1.908 119 A HA -0.091 4.278 4.320 0.081 0.000 0.218 119 A C 2.396 179.820 177.584 -0.267 0.000 1.181 119 A CA 2.018 53.772 52.037 -0.472 0.000 0.627 119 A CB -1.017 17.831 19.000 -0.253 0.000 0.818 119 A HN 0.515 nan 8.150 nan 0.000 0.445 120 A N -1.159 121.465 122.820 -0.327 0.000 1.902 120 A HA 0.003 4.372 4.320 0.081 0.000 0.217 120 A C 1.915 179.447 177.584 -0.087 0.000 1.181 120 A CA 1.564 53.382 52.037 -0.365 0.000 0.623 120 A CB -0.728 17.905 19.000 -0.610 0.000 0.818 120 A HN 0.441 nan 8.150 nan 0.000 0.443 121 F N -1.132 118.794 119.950 -0.041 0.000 2.134 121 F HA -0.155 4.421 4.527 0.081 0.000 0.299 121 F C 2.266 178.180 175.800 0.190 0.000 1.097 121 F CA 1.117 59.158 58.000 0.069 0.000 1.264 121 F CB -0.946 38.070 39.000 0.026 0.000 1.001 121 F HN 0.288 nan 8.300 nan 0.000 0.479 122 Y N -0.150 120.277 120.300 0.211 0.000 2.207 122 Y HA -0.115 4.483 4.550 0.080 0.000 0.287 122 Y C 2.470 178.445 175.900 0.125 0.000 1.156 122 Y CA 0.393 58.568 58.100 0.125 0.000 1.182 122 Y CB -1.688 36.813 38.460 0.069 0.000 0.979 122 Y HN 0.037 nan 8.280 nan 0.000 0.521 123 A N -0.735 122.275 122.820 0.316 0.000 2.206 123 A HA 0.331 4.700 4.320 0.081 0.000 0.211 123 A C 2.101 179.849 177.584 0.274 0.000 1.158 123 A CA 1.140 53.352 52.037 0.293 0.000 0.761 123 A CB -0.928 18.275 19.000 0.340 0.000 0.801 123 A HN 0.626 nan 8.150 nan 0.000 0.473 124 G N -2.316 106.647 108.800 0.270 0.000 2.144 124 G HA2 -0.216 3.793 3.960 0.081 0.000 0.218 124 G HA3 -0.216 3.793 3.960 0.081 0.000 0.218 124 G C -0.006 174.939 174.900 0.076 0.000 0.988 124 G CA -0.115 45.069 45.100 0.140 0.000 0.659 124 G HN 0.320 nan 8.290 nan 0.000 0.522 125 F N 2.361 122.324 119.950 0.022 0.000 2.429 125 F HA 0.462 5.038 4.527 0.080 0.000 0.348 125 F C -0.631 175.176 175.800 0.012 0.000 1.109 125 F CA -1.531 56.446 58.000 -0.038 0.000 1.232 125 F CB 0.925 39.838 39.000 -0.145 0.000 1.157 125 F HN -0.055 nan 8.300 nan 0.000 0.564 126 P HA 0.077 nan 4.420 nan 0.000 0.278 126 P C -0.090 177.311 177.300 0.167 0.000 1.266 126 P CA -0.414 62.792 63.100 0.177 0.000 0.807 126 P CB 0.693 32.446 31.700 0.088 0.000 1.094 127 E N -0.608 119.772 120.200 0.299 0.000 2.333 127 E HA -0.149 4.250 4.350 0.081 0.000 0.198 127 E C 1.083 177.736 176.600 0.089 0.000 1.007 127 E CA 1.571 58.150 56.400 0.298 0.000 0.845 127 E CB -1.023 28.873 29.700 0.326 0.000 0.766 127 E HN 0.477 nan 8.360 nan 0.000 0.507 128 T N -1.042 113.548 114.554 0.060 0.000 3.072 128 T HA 0.061 4.460 4.350 0.081 0.000 0.266 128 T C 0.877 175.568 174.700 -0.016 0.000 1.127 128 T CA 0.108 62.221 62.100 0.021 0.000 1.107 128 T CB -0.090 68.791 68.868 0.021 0.000 0.910 128 T HN -0.014 nan 8.240 nan 0.000 0.513 129 V N 2.513 122.408 119.914 -0.032 0.000 2.385 129 V HA 0.651 4.820 4.120 0.081 0.000 0.269 129 V C 0.836 176.848 176.094 -0.137 0.000 1.043 129 V CA -1.221 61.042 62.300 -0.062 0.000 0.906 129 V CB 0.096 31.933 31.823 0.023 0.000 0.995 129 V HN 0.662 nan 8.190 nan 0.000 0.467 130 A N 5.571 128.313 122.820 -0.131 0.000 2.332 130 A HA 0.748 5.116 4.320 0.081 0.000 0.258 130 A C -0.305 177.173 177.584 -0.177 0.000 1.087 130 A CA -0.252 51.703 52.037 -0.136 0.000 0.802 130 A CB 0.733 19.676 19.000 -0.095 0.000 1.042 130 A HN 0.733 nan 8.150 nan 0.000 0.489 131 V N 0.928 120.745 119.914 -0.161 0.000 2.971 131 V HA 0.779 4.947 4.120 0.081 0.000 0.309 131 V C -0.262 175.762 176.094 -0.116 0.000 1.130 131 V CA -0.725 61.472 62.300 -0.172 0.000 0.964 131 V CB 1.994 33.682 31.823 -0.224 0.000 1.029 131 V HN 1.264 nan 8.190 nan 0.000 0.427 132 R N 0.388 120.828 120.500 -0.101 0.000 2.733 132 R HA 0.848 5.237 4.340 0.081 0.000 0.272 132 R C -1.033 175.228 176.300 -0.064 0.000 1.029 132 R CA -0.687 55.373 56.100 -0.067 0.000 0.888 132 R CB 1.954 32.231 30.300 -0.039 0.000 1.251 132 R HN 0.716 nan 8.270 nan 0.000 0.464 133 T N -1.440 113.085 114.554 -0.048 0.000 2.932 133 T HA 0.721 5.119 4.350 0.081 0.000 0.289 133 T C -0.003 174.683 174.700 -0.025 0.000 1.039 133 T CA -0.507 61.568 62.100 -0.041 0.000 1.024 133 T CB 1.760 70.603 68.868 -0.041 0.000 1.090 133 T HN 0.845 nan 8.240 nan 0.000 0.496 134 V N -0.436 119.467 119.914 -0.018 0.000 2.962 134 V HA 0.813 4.981 4.120 0.081 0.000 0.313 134 V C -1.116 174.980 176.094 0.004 0.000 1.099 134 V CA -1.019 61.278 62.300 -0.005 0.000 0.971 134 V CB 2.031 33.851 31.823 -0.005 0.000 1.028 134 V HN 1.027 nan 8.190 nan 0.000 0.430 135 N N 2.167 120.875 118.700 0.014 0.000 2.549 135 N HA 0.417 5.206 4.740 0.081 0.000 0.281 135 N C -0.955 174.580 175.510 0.042 0.000 1.084 135 N CA -0.372 52.692 53.050 0.023 0.000 0.862 135 N CB 2.208 40.700 38.487 0.010 0.000 1.333 135 N HN 0.935 nan 8.380 nan 0.000 0.523 136 R N 3.444 123.982 120.500 0.063 0.000 2.886 136 R HA 0.129 4.518 4.340 0.081 0.000 0.306 136 R C 0.088 176.442 176.300 0.090 0.000 1.300 136 R CA -0.176 55.974 56.100 0.083 0.000 1.441 136 R CB -0.104 30.265 30.300 0.115 0.000 1.328 136 R HN 0.652 nan 8.270 nan 0.000 0.629 137 Q N -0.907 118.937 119.800 0.073 0.000 1.795 137 Q HA -0.367 4.021 4.340 0.081 0.000 0.404 137 Q C 1.130 177.189 176.000 0.099 0.000 0.847 137 Q CA 1.985 57.834 55.803 0.078 0.000 0.799 137 Q CB -1.404 27.388 28.738 0.090 0.000 3.822 137 Q HN 0.570 nan 8.270 nan 0.000 0.742 138 C N 1.138 120.519 119.300 0.134 0.000 2.422 138 C HA -0.067 4.442 4.460 0.081 0.000 0.286 138 C C 2.645 177.751 174.990 0.194 0.000 1.412 138 C CA 1.175 60.312 59.018 0.199 0.000 1.786 138 C CB -1.458 26.450 27.740 0.280 0.000 1.835 138 C HN 0.700 nan 8.230 nan 0.000 0.533 139 S N -0.475 115.321 115.700 0.160 0.000 2.575 139 S HA 0.015 4.534 4.470 0.081 0.000 0.215 139 S C 1.428 176.122 174.600 0.156 0.000 0.966 139 S CA 0.675 58.979 58.200 0.173 0.000 0.911 139 S CB -0.291 63.027 63.200 0.196 0.000 0.780 139 S HN 0.520 nan 8.310 nan 0.000 0.514 140 S N 2.017 117.788 115.700 0.118 0.000 2.374 140 S HA -0.051 4.468 4.470 0.081 0.000 0.227 140 S C 2.061 176.700 174.600 0.065 0.000 1.037 140 S CA 1.505 59.754 58.200 0.081 0.000 1.024 140 S CB -1.060 62.172 63.200 0.053 0.000 0.861 140 S HN 0.783 nan 8.310 nan 0.000 0.456 141 G N 1.097 109.943 108.800 0.077 0.000 2.422 141 G HA2 -0.129 3.880 3.960 0.081 0.000 0.218 141 G HA3 -0.129 3.880 3.960 0.081 0.000 0.218 141 G C 1.367 176.310 174.900 0.072 0.000 1.140 141 G CA 0.732 45.869 45.100 0.062 0.000 0.775 141 G HN 0.427 nan 8.290 nan 0.000 0.545 142 L N 0.141 121.435 121.223 0.119 0.000 2.095 142 L HA 0.123 4.512 4.340 0.081 0.000 0.204 142 L C 2.737 179.622 176.870 0.025 0.000 1.080 142 L CA 1.984 56.917 54.840 0.156 0.000 0.759 142 L CB -0.569 41.657 42.059 0.279 0.000 0.914 142 L HN 0.262 nan 8.230 nan 0.000 0.439 143 Q N 0.095 119.909 119.800 0.024 0.000 2.112 143 Q HA -0.207 4.182 4.340 0.081 0.000 0.206 143 Q C 2.151 178.045 176.000 -0.177 0.000 0.987 143 Q CA 2.330 58.055 55.803 -0.131 0.000 0.858 143 Q CB -0.511 28.247 28.738 0.033 0.000 0.905 143 Q HN 0.599 nan 8.270 nan 0.000 0.420 144 A N -0.728 122.047 122.820 -0.076 0.000 1.908 144 A HA -0.152 4.217 4.320 0.081 0.000 0.218 144 A C 2.288 179.813 177.584 -0.099 0.000 1.181 144 A CA 1.730 53.724 52.037 -0.071 0.000 0.627 144 A CB -0.895 18.084 19.000 -0.035 0.000 0.818 144 A HN 0.281 nan 8.150 nan 0.000 0.445 145 V N -0.160 119.707 119.914 -0.077 0.000 2.343 145 V HA -0.258 3.911 4.120 0.081 0.000 0.247 145 V C 3.048 179.001 176.094 -0.234 0.000 1.051 145 V CA 1.984 64.244 62.300 -0.067 0.000 1.036 145 V CB -1.268 30.606 31.823 0.084 0.000 0.654 145 V HN 0.623 nan 8.190 nan 0.000 0.451 146 A N -0.199 122.395 122.820 -0.378 0.000 1.933 146 A HA -0.252 4.117 4.320 0.081 0.000 0.218 146 A C 1.964 179.252 177.584 -0.493 0.000 1.175 146 A CA 2.062 53.718 52.037 -0.635 0.000 0.628 146 A CB -0.642 17.575 19.000 -1.305 0.000 0.814 146 A HN 0.529 nan 8.150 nan 0.000 0.444 147 D N -0.456 119.741 120.400 -0.338 0.000 2.117 147 D HA -0.099 4.590 4.640 0.081 0.000 0.197 147 D C 1.987 178.177 176.300 -0.184 0.000 0.987 147 D CA 1.309 55.181 54.000 -0.213 0.000 0.829 147 D CB -0.264 40.466 40.800 -0.115 0.000 0.961 147 D HN 0.190 nan 8.370 nan 0.000 0.460 148 V N 0.878 120.704 119.914 -0.147 0.000 2.358 148 V HA -0.217 3.952 4.120 0.081 0.000 0.246 148 V C 2.415 178.390 176.094 -0.198 0.000 1.047 148 V CA 1.726 63.993 62.300 -0.055 0.000 1.035 148 V CB -0.742 31.086 31.823 0.009 0.000 0.658 148 V HN 0.204 nan 8.190 nan 0.000 0.452 149 A N 0.007 122.596 122.820 -0.385 0.000 1.902 149 A HA -0.130 4.239 4.320 0.081 0.000 0.217 149 A C 2.423 179.748 177.584 -0.431 0.000 1.181 149 A CA 2.112 53.822 52.037 -0.545 0.000 0.623 149 A CB -0.754 17.457 19.000 -1.314 0.000 0.818 149 A HN 0.567 nan 8.150 nan 0.000 0.443 150 A N -0.181 122.396 122.820 -0.406 0.000 1.902 150 A HA 0.172 4.541 4.320 0.081 0.000 0.217 150 A C 2.503 179.823 177.584 -0.440 0.000 1.181 150 A CA 2.062 53.898 52.037 -0.334 0.000 0.623 150 A CB -0.994 17.844 19.000 -0.270 0.000 0.818 150 A HN 1.054 nan 8.150 nan 0.000 0.443 151 A N -0.171 122.360 122.820 -0.481 0.000 1.933 151 A HA -0.052 4.317 4.320 0.081 0.000 0.218 151 A C 2.116 179.272 177.584 -0.712 0.000 1.175 151 A CA 1.492 53.092 52.037 -0.729 0.000 0.628 151 A CB -0.566 18.057 19.000 -0.629 0.000 0.814 151 A HN 0.498 nan 8.150 nan 0.000 0.444 152 I N -0.648 119.617 120.570 -0.509 0.000 2.202 152 I HA -0.249 3.970 4.170 0.081 0.000 0.242 152 I C 2.445 178.421 176.117 -0.235 0.000 1.091 152 I CA 1.492 62.596 61.300 -0.327 0.000 1.368 152 I CB -0.268 37.642 38.000 -0.151 0.000 1.058 152 I HN 0.257 nan 8.210 nan 0.000 0.410 153 K N 0.865 121.130 120.400 -0.224 0.000 2.103 153 K HA -0.152 4.217 4.320 0.081 0.000 0.207 153 K C 2.032 178.528 176.600 -0.173 0.000 1.048 153 K CA 1.571 57.770 56.287 -0.147 0.000 0.930 153 K CB -0.239 32.192 32.500 -0.115 0.000 0.716 153 K HN 0.324 nan 8.250 nan 0.000 0.444 154 A N 0.082 122.714 122.820 -0.313 0.000 2.206 154 A HA 0.136 4.504 4.320 0.081 0.000 0.211 154 A C 1.397 178.877 177.584 -0.173 0.000 1.158 154 A CA 0.974 52.809 52.037 -0.337 0.000 0.761 154 A CB -0.288 18.267 19.000 -0.742 0.000 0.801 154 A HN 0.439 nan 8.150 nan 0.000 0.473 155 G N -2.148 106.571 108.800 -0.135 0.000 2.132 155 G HA2 -0.254 3.755 3.960 0.081 0.000 0.234 155 G HA3 -0.254 3.755 3.960 0.081 0.000 0.234 155 G C 0.473 175.461 174.900 0.148 0.000 0.989 155 G CA 0.387 45.492 45.100 0.009 0.000 0.676 155 G HN 0.287 nan 8.290 nan 0.000 0.522 156 F N -0.047 119.765 119.950 -0.230 0.000 2.259 156 F HA 0.292 4.868 4.527 0.081 0.000 0.298 156 F C 1.426 177.168 175.800 -0.096 0.000 1.088 156 F CA 0.871 58.745 58.000 -0.211 0.000 1.358 156 F CB -0.538 38.254 39.000 -0.347 0.000 1.040 156 F HN 0.604 nan 8.300 nan 0.000 0.505 157 Y N -4.388 116.015 120.300 0.171 0.000 2.774 157 Y HA 0.391 4.989 4.550 0.081 0.000 0.346 157 Y C -0.185 175.743 175.900 0.046 0.000 1.222 157 Y CA -1.896 56.254 58.100 0.083 0.000 1.088 157 Y CB -0.125 38.376 38.460 0.068 0.000 1.354 157 Y HN -0.302 nan 8.280 nan 0.000 0.455 158 D N 0.776 121.345 120.400 0.282 0.000 2.389 158 D HA 0.314 5.003 4.640 0.081 0.000 0.206 158 D C -0.166 176.243 176.300 0.183 0.000 1.055 158 D CA 0.979 55.074 54.000 0.158 0.000 0.856 158 D CB 0.941 41.794 40.800 0.089 0.000 0.957 158 D HN 0.502 nan 8.370 nan 0.000 0.509 159 I N -0.008 120.719 120.570 0.262 0.000 2.607 159 I HA 0.562 4.780 4.170 0.081 0.000 0.290 159 I C -0.058 176.127 176.117 0.113 0.000 1.129 159 I CA -0.842 60.551 61.300 0.155 0.000 1.042 159 I CB 2.642 40.685 38.000 0.071 0.000 1.242 159 I HN -0.188 nan 8.210 nan 0.000 0.421 160 G N 5.513 114.378 108.800 0.109 0.000 2.690 160 G HA2 0.782 4.790 3.960 0.081 0.000 0.291 160 G HA3 0.782 4.790 3.960 0.081 0.000 0.291 160 G C -1.576 173.334 174.900 0.017 0.000 1.403 160 G CA -0.536 44.564 45.100 0.000 0.000 0.864 160 G HN 0.426 nan 8.290 nan 0.000 0.480 161 I N 0.881 121.431 120.570 -0.033 0.000 2.378 161 I HA 0.506 4.724 4.170 0.081 0.000 0.291 161 I C 0.585 176.681 176.117 -0.035 0.000 0.992 161 I CA -0.723 60.564 61.300 -0.021 0.000 1.154 161 I CB 2.160 40.132 38.000 -0.047 0.000 1.315 161 I HN 0.559 nan 8.210 nan 0.000 0.448 162 G N 4.816 113.607 108.800 -0.014 0.000 2.370 162 G HA2 0.746 4.755 3.960 0.081 0.000 0.317 162 G HA3 0.746 4.755 3.960 0.081 0.000 0.317 162 G C -0.731 174.160 174.900 -0.015 0.000 1.162 162 G CA -0.235 44.853 45.100 -0.021 0.000 0.922 162 G HN 0.743 nan 8.290 nan 0.000 0.454 163 A N 1.394 124.197 122.820 -0.029 0.000 2.486 163 A HA 1.038 5.406 4.320 0.081 0.000 0.289 163 A C -0.050 177.524 177.584 -0.016 0.000 1.176 163 A CA -0.346 51.676 52.037 -0.024 0.000 0.757 163 A CB 1.947 20.916 19.000 -0.052 0.000 1.337 163 A HN 1.675 nan 8.150 nan 0.000 0.423 164 G N -0.998 107.797 108.800 -0.009 0.000 2.667 164 G HA2 0.677 4.686 3.960 0.081 0.000 0.298 164 G HA3 0.677 4.686 3.960 0.081 0.000 0.298 164 G C -2.037 172.855 174.900 -0.014 0.000 1.377 164 G CA -0.371 44.728 45.100 -0.002 0.000 0.964 164 G HN 1.514 nan 8.290 nan 0.000 0.493 165 L N 0.378 121.589 121.223 -0.019 0.000 2.526 165 L HA 0.920 5.309 4.340 0.081 0.000 0.263 165 L C -1.333 175.519 176.870 -0.029 0.000 0.943 165 L CA -0.730 54.090 54.840 -0.032 0.000 0.859 165 L CB 2.442 44.472 42.059 -0.048 0.000 1.313 165 L HN 0.600 nan 8.230 nan 0.000 0.406 166 E N 1.677 121.858 120.200 -0.032 0.000 2.335 166 E HA 0.598 4.997 4.350 0.081 0.000 0.280 166 E C -1.813 174.769 176.600 -0.031 0.000 0.918 166 E CA -0.220 56.159 56.400 -0.034 0.000 0.765 166 E CB 2.133 31.806 29.700 -0.044 0.000 1.218 166 E HN 0.464 nan 8.360 nan 0.000 0.425 167 S N 4.795 120.478 115.700 -0.028 0.000 2.516 167 S HA 0.290 4.809 4.470 0.081 0.000 0.268 167 S C 0.504 175.094 174.600 -0.017 0.000 1.251 167 S CA -0.400 57.787 58.200 -0.021 0.000 1.153 167 S CB 0.106 63.289 63.200 -0.029 0.000 1.009 167 S HN 0.704 nan 8.310 nan 0.000 0.479 168 M N 2.315 121.908 119.600 -0.012 0.000 2.557 168 M HA -0.012 4.517 4.480 0.081 0.000 0.259 168 M C 1.868 178.165 176.300 -0.005 0.000 1.086 168 M CA 0.752 56.043 55.300 -0.013 0.000 1.096 168 M CB -0.400 32.187 32.600 -0.021 0.000 1.424 168 M HN 0.523 nan 8.290 nan 0.000 0.488 169 T N 0.194 114.747 114.554 -0.002 0.000 2.777 169 T HA -0.105 4.294 4.350 0.081 0.000 0.266 169 T C 1.843 176.530 174.700 -0.022 0.000 1.040 169 T CA 1.899 63.993 62.100 -0.008 0.000 1.141 169 T CB -0.184 68.680 68.868 -0.008 0.000 0.868 169 T HN 0.392 nan 8.240 nan 0.000 0.444 170 T N 1.762 116.299 114.554 -0.029 0.000 2.851 170 T HA 0.060 4.459 4.350 0.081 0.000 0.262 170 T C 0.621 175.312 174.700 -0.016 0.000 1.043 170 T CA 0.659 62.739 62.100 -0.034 0.000 1.140 170 T CB -0.123 68.724 68.868 -0.036 0.000 0.872 170 T HN 0.357 nan 8.240 nan 0.000 0.446 171 N N 2.192 120.885 118.700 -0.012 0.000 2.479 171 N HA 0.332 5.120 4.740 0.081 0.000 0.261 171 N C -2.885 172.624 175.510 -0.001 0.000 0.979 171 N CA -1.399 51.646 53.050 -0.008 0.000 0.930 171 N CB 2.008 40.488 38.487 -0.012 0.000 1.172 171 N HN 0.174 nan 8.380 nan 0.000 0.499 172 P HA 0.117 nan 4.420 nan 0.000 0.274 172 P C -0.681 176.635 177.300 0.027 0.000 1.237 172 P CA -0.230 62.882 63.100 0.020 0.000 0.793 172 P CB 0.936 32.651 31.700 0.026 0.000 0.977 173 M N 1.264 120.891 119.600 0.046 0.000 3.117 173 M HA 0.445 4.974 4.480 0.081 0.000 0.292 173 M C -0.097 176.260 176.300 0.095 0.000 1.357 173 M CA -0.124 55.215 55.300 0.065 0.000 1.463 173 M CB 0.134 32.782 32.600 0.080 0.000 1.105 173 M HN 0.330 nan 8.290 nan 0.000 0.553 174 A N 1.945 124.818 122.820 0.089 0.000 2.422 174 A HA 0.505 4.874 4.320 0.081 0.000 0.302 174 A C -1.375 176.302 177.584 0.155 0.000 1.041 174 A CA -0.589 51.525 52.037 0.129 0.000 0.708 174 A CB 1.390 20.449 19.000 0.099 0.000 1.257 174 A HN 0.783 nan 8.150 nan 0.000 0.414 175 W N 2.304 123.621 121.300 0.027 0.000 2.181 175 W HA 0.273 4.981 4.660 0.080 0.000 0.335 175 W C -0.532 175.999 176.519 0.020 0.000 1.310 175 W CA 0.707 58.066 57.345 0.023 0.000 1.226 175 W CB 0.643 30.117 29.460 0.024 0.000 1.155 175 W HN 0.735 nan 8.180 nan 0.000 0.565 176 E N 2.377 122.500 120.200 -0.129 0.000 2.212 176 E HA 0.503 4.902 4.350 0.081 0.000 0.268 176 E C 0.286 176.923 176.600 0.061 0.000 0.902 176 E CA -0.261 56.130 56.400 -0.014 0.000 0.779 176 E CB 1.693 31.334 29.700 -0.097 0.000 1.172 176 E HN 0.706 nan 8.360 nan 0.000 0.409 177 G N 1.792 110.674 108.800 0.137 0.000 2.750 177 G HA2 -0.251 3.758 3.960 0.081 0.000 0.228 177 G HA3 -0.251 3.758 3.960 0.081 0.000 0.228 177 G C -0.010 175.057 174.900 0.277 0.000 1.367 177 G CA -0.251 44.944 45.100 0.158 0.000 0.871 177 G HN 0.699 nan 8.290 nan 0.000 0.560 178 S N -1.611 114.218 115.700 0.214 0.000 2.669 178 S HA 0.708 5.227 4.470 0.081 0.000 0.270 178 S C 0.205 174.956 174.600 0.253 0.000 1.225 178 S CA -0.142 58.166 58.200 0.181 0.000 0.991 178 S CB 1.922 65.183 63.200 0.102 0.000 0.987 178 S HN 1.567 nan 8.310 nan 0.000 0.552 179 V N 2.413 122.376 119.914 0.083 0.000 2.481 179 V HA 0.310 4.479 4.120 0.081 0.000 0.286 179 V C 0.491 176.613 176.094 0.047 0.000 1.042 179 V CA -0.979 61.329 62.300 0.014 0.000 0.928 179 V CB 1.175 32.852 31.823 -0.243 0.000 0.986 179 V HN 0.960 nan 8.190 nan 0.000 0.462 180 N N 6.153 124.902 118.700 0.082 0.000 2.434 180 N HA 0.073 4.862 4.740 0.081 0.000 0.268 180 N C -1.664 173.871 175.510 0.042 0.000 1.256 180 N CA -1.405 51.685 53.050 0.067 0.000 0.914 180 N CB 1.407 39.940 38.487 0.076 0.000 1.088 180 N HN 0.289 nan 8.380 nan 0.000 0.478 181 P HA -0.135 nan 4.420 nan 0.000 0.220 181 P C 0.668 178.001 177.300 0.055 0.000 1.144 181 P CA 1.221 64.341 63.100 0.033 0.000 0.800 181 P CB 0.103 31.822 31.700 0.032 0.000 0.772 182 A N -0.238 122.632 122.820 0.082 0.000 2.070 182 A HA -0.167 4.202 4.320 0.081 0.000 0.220 182 A C 2.191 179.902 177.584 0.212 0.000 1.159 182 A CA 1.790 53.916 52.037 0.149 0.000 0.656 182 A CB -1.784 17.306 19.000 0.150 0.000 0.800 182 A HN 0.234 nan 8.150 nan 0.000 0.453 183 V N -2.238 117.752 119.914 0.126 0.000 2.453 183 V HA -0.253 3.916 4.120 0.081 0.000 0.252 183 V C 1.850 178.017 176.094 0.121 0.000 1.068 183 V CA 2.238 64.611 62.300 0.122 0.000 1.070 183 V CB -0.826 31.012 31.823 0.024 0.000 0.664 183 V HN 0.412 nan 8.190 nan 0.000 0.461 184 K N 0.794 121.236 120.400 0.071 0.000 2.442 184 K HA -0.051 4.318 4.320 0.081 0.000 0.198 184 K C 1.873 178.472 176.600 -0.002 0.000 1.044 184 K CA 1.220 57.522 56.287 0.025 0.000 0.948 184 K CB -0.171 32.331 32.500 0.005 0.000 0.762 184 K HN 0.617 nan 8.250 nan 0.000 0.472 185 K N -0.595 119.812 120.400 0.012 0.000 2.367 185 K HA 0.122 4.491 4.320 0.081 0.000 0.194 185 K C -0.197 176.107 176.600 -0.493 0.000 1.027 185 K CA 0.103 56.255 56.287 -0.225 0.000 1.075 185 K CB 0.455 32.783 32.500 -0.287 0.000 0.845 185 K HN -0.068 nan 8.250 nan 0.000 0.529 186 F N 0.032 119.977 119.950 -0.008 0.000 2.513 186 F HA 0.310 4.885 4.527 0.081 0.000 0.358 186 F C 0.969 176.763 175.800 -0.010 0.000 1.118 186 F CA -0.868 57.128 58.000 -0.005 0.000 1.037 186 F CB 1.408 40.409 39.000 0.001 0.000 1.276 186 F HN -0.133 nan 8.300 nan 0.000 0.446 187 A N 2.170 125.042 122.820 0.086 0.000 1.940 187 A HA -0.197 4.171 4.320 0.081 0.000 0.219 187 A C 2.073 179.694 177.584 0.062 0.000 1.176 187 A CA 1.698 53.764 52.037 0.047 0.000 0.631 187 A CB -0.302 18.705 19.000 0.012 0.000 0.814 187 A HN 0.781 nan 8.150 nan 0.000 0.446 188 Q N -0.920 118.933 119.800 0.088 0.000 2.123 188 Q HA -0.039 4.350 4.340 0.081 0.000 0.199 188 Q C 2.458 178.495 176.000 0.062 0.000 0.966 188 Q CA 1.106 56.948 55.803 0.066 0.000 0.845 188 Q CB -0.336 28.442 28.738 0.067 0.000 0.907 188 Q HN 0.692 nan 8.270 nan 0.000 0.439 189 A N 1.225 124.099 122.820 0.091 0.000 1.877 189 A HA -0.279 4.090 4.320 0.081 0.000 0.216 189 A C 2.061 179.668 177.584 0.038 0.000 1.186 189 A CA 1.742 53.814 52.037 0.059 0.000 0.620 189 A CB -0.603 18.430 19.000 0.055 0.000 0.822 189 A HN 0.322 nan 8.150 nan 0.000 0.443 190 Q N 0.045 119.872 119.800 0.046 0.000 2.096 190 Q HA -0.202 4.187 4.340 0.081 0.000 0.204 190 Q C 1.599 177.589 176.000 -0.018 0.000 0.982 190 Q CA 2.001 57.804 55.803 0.000 0.000 0.850 190 Q CB -0.217 28.523 28.738 0.004 0.000 0.901 190 Q HN 0.630 nan 8.270 nan 0.000 0.422 191 N N -0.662 118.038 118.700 0.000 0.000 2.453 191 N HA -0.111 4.678 4.740 0.081 0.000 0.183 191 N C 1.283 176.791 175.510 -0.004 0.000 1.041 191 N CA 0.991 54.036 53.050 -0.008 0.000 0.900 191 N CB -0.426 38.060 38.487 -0.002 0.000 0.961 191 N HN 0.346 nan 8.380 nan 0.000 0.443 192 C N 0.252 119.558 119.300 0.010 0.000 2.422 192 C HA 0.032 4.541 4.460 0.081 0.000 0.286 192 C C 2.295 177.297 174.990 0.021 0.000 1.412 192 C CA 0.213 59.249 59.018 0.031 0.000 1.786 192 C CB -1.173 26.601 27.740 0.056 0.000 1.835 192 C HN 0.412 nan 8.230 nan 0.000 0.533 193 L N -0.110 121.091 121.223 -0.038 0.000 2.592 193 L HA 0.173 4.562 4.340 0.081 0.000 0.227 193 L C 0.649 177.484 176.870 -0.058 0.000 1.127 193 L CA 0.017 54.801 54.840 -0.094 0.000 0.884 193 L CB -0.305 41.621 42.059 -0.222 0.000 1.065 193 L HN 0.282 nan 8.230 nan 0.000 0.457 194 L N 1.517 122.717 121.223 -0.038 0.000 2.490 194 L HA 0.086 4.475 4.340 0.081 0.000 0.274 194 L C -1.788 175.062 176.870 -0.033 0.000 1.201 194 L CA -1.657 53.158 54.840 -0.042 0.000 0.869 194 L CB -0.220 41.807 42.059 -0.054 0.000 1.123 194 L HN -0.154 nan 8.230 nan 0.000 0.484 195 P HA -0.008 nan 4.420 nan 0.000 0.266 195 P C 0.743 177.945 177.300 -0.165 0.000 1.195 195 P CA -0.143 62.927 63.100 -0.049 0.000 0.768 195 P CB 0.484 32.175 31.700 -0.016 0.000 0.838 196 M N 2.075 121.609 119.600 -0.109 0.000 2.106 196 M HA -0.123 4.406 4.480 0.081 0.000 0.259 196 M C 2.106 178.072 176.300 -0.557 0.000 1.068 196 M CA 2.296 57.528 55.300 -0.113 0.000 1.100 196 M CB -1.929 30.791 32.600 0.200 0.000 1.351 196 M HN 0.580 nan 8.290 nan 0.000 0.404 197 G N -0.626 107.587 108.800 -0.979 0.000 2.422 197 G HA2 -0.047 3.962 3.960 0.081 0.000 0.218 197 G HA3 -0.047 3.962 3.960 0.081 0.000 0.218 197 G C 1.640 175.885 174.900 -1.091 0.000 1.140 197 G CA 0.635 44.596 45.100 -1.900 0.000 0.775 197 G HN 0.363 nan 8.290 nan 0.000 0.545 198 V N 1.641 121.168 119.914 -0.646 0.000 2.427 198 V HA -0.166 4.003 4.120 0.081 0.000 0.248 198 V C 3.312 179.234 176.094 -0.287 0.000 1.051 198 V CA 2.308 64.429 62.300 -0.298 0.000 1.048 198 V CB -0.753 30.981 31.823 -0.147 0.000 0.666 198 V HN 0.652 nan 8.190 nan 0.000 0.456 199 T N -2.699 111.662 114.554 -0.322 0.000 2.915 199 T HA -0.197 4.202 4.350 0.081 0.000 0.269 199 T C 2.050 176.568 174.700 -0.303 0.000 1.071 199 T CA 1.737 63.691 62.100 -0.243 0.000 1.132 199 T CB -0.355 68.414 68.868 -0.166 0.000 0.878 199 T HN 0.394 nan 8.240 nan 0.000 0.479 200 S N 1.003 116.366 115.700 -0.563 0.000 2.356 200 S HA -0.161 4.358 4.470 0.081 0.000 0.223 200 S C 2.152 176.599 174.600 -0.256 0.000 1.032 200 S CA 1.272 59.141 58.200 -0.552 0.000 1.005 200 S CB -0.509 62.031 63.200 -1.099 0.000 0.867 200 S HN 0.572 nan 8.310 nan 0.000 0.449 201 E N 1.530 121.592 120.200 -0.229 0.000 2.077 201 E HA -0.112 4.287 4.350 0.081 0.000 0.193 201 E C 1.993 178.534 176.600 -0.098 0.000 0.989 201 E CA 1.006 57.342 56.400 -0.107 0.000 0.800 201 E CB -0.708 28.952 29.700 -0.067 0.000 0.746 201 E HN 0.537 nan 8.360 nan 0.000 0.452 202 N N 0.712 119.337 118.700 -0.125 0.000 2.104 202 N HA -0.125 4.664 4.740 0.081 0.000 0.190 202 N C 2.063 177.499 175.510 -0.122 0.000 1.024 202 N CA 0.859 53.836 53.050 -0.121 0.000 0.853 202 N CB -0.543 37.874 38.487 -0.117 0.000 1.008 202 N HN 0.010 nan 8.380 nan 0.000 0.424 203 V N 1.431 121.304 119.914 -0.068 0.000 2.307 203 V HA -0.174 3.995 4.120 0.081 0.000 0.245 203 V C 2.400 178.535 176.094 0.069 0.000 1.045 203 V CA 1.782 64.109 62.300 0.044 0.000 1.024 203 V CB -0.980 30.869 31.823 0.045 0.000 0.651 203 V HN 0.311 nan 8.190 nan 0.000 0.449 204 A N -0.875 121.961 122.820 0.027 0.000 1.902 204 A HA -0.316 4.053 4.320 0.081 0.000 0.217 204 A C 2.242 179.833 177.584 0.013 0.000 1.181 204 A CA 2.273 54.341 52.037 0.052 0.000 0.623 204 A CB -0.513 18.512 19.000 0.042 0.000 0.818 204 A HN 0.611 nan 8.150 nan 0.000 0.443 205 Q N -0.774 118.999 119.800 -0.046 0.000 2.049 205 Q HA -0.149 4.239 4.340 0.081 0.000 0.198 205 Q C 2.351 178.261 176.000 -0.149 0.000 0.971 205 Q CA 1.457 57.214 55.803 -0.076 0.000 0.833 205 Q CB -0.141 28.550 28.738 -0.080 0.000 0.896 205 Q HN 0.662 nan 8.270 nan 0.000 0.434 206 R N -0.818 119.512 120.500 -0.284 0.000 2.081 206 R HA -0.121 4.268 4.340 0.081 0.000 0.235 206 R C 0.953 176.882 176.300 -0.618 0.000 1.131 206 R CA 1.614 57.380 56.100 -0.556 0.000 0.960 206 R CB -0.037 29.715 30.300 -0.913 0.000 0.856 206 R HN 0.260 nan 8.270 nan 0.000 0.436 207 F N -0.434 119.463 119.950 -0.088 0.000 2.678 207 F HA 0.390 4.965 4.527 0.081 0.000 0.305 207 F C 1.015 176.833 175.800 0.031 0.000 1.090 207 F CA 0.253 58.234 58.000 -0.032 0.000 1.272 207 F CB 0.979 39.920 39.000 -0.098 0.000 1.060 207 F HN 0.230 nan 8.300 nan 0.000 0.576 208 G N 1.493 110.359 108.800 0.110 0.000 2.298 208 G HA2 -0.207 3.802 3.960 0.081 0.000 0.287 208 G HA3 -0.207 3.802 3.960 0.081 0.000 0.287 208 G C -0.395 174.572 174.900 0.113 0.000 1.075 208 G CA -0.017 45.136 45.100 0.088 0.000 0.960 208 G HN 0.153 nan 8.290 nan 0.000 0.502 209 V N 1.443 121.430 119.914 0.123 0.000 2.348 209 V HA 0.589 4.758 4.120 0.081 0.000 0.270 209 V C 1.129 177.277 176.094 0.091 0.000 1.037 209 V CA -0.130 62.243 62.300 0.123 0.000 0.872 209 V CB 1.116 33.031 31.823 0.154 0.000 1.002 209 V HN 0.992 nan 8.190 nan 0.000 0.464 210 S N 4.648 120.395 115.700 0.079 0.000 2.600 210 S HA 0.267 4.786 4.470 0.081 0.000 0.265 210 S C 1.137 175.779 174.600 0.071 0.000 1.325 210 S CA -0.322 57.916 58.200 0.065 0.000 1.002 210 S CB 1.218 64.451 63.200 0.055 0.000 0.921 210 S HN 0.669 nan 8.310 nan 0.000 0.554 211 R N 0.975 121.512 120.500 0.061 0.000 2.096 211 R HA -0.194 4.195 4.340 0.081 0.000 0.240 211 R C 2.435 178.774 176.300 0.065 0.000 1.139 211 R CA 2.449 58.588 56.100 0.064 0.000 0.952 211 R CB -1.135 29.196 30.300 0.052 0.000 0.854 211 R HN 0.919 nan 8.270 nan 0.000 0.436 212 Q N -0.026 119.808 119.800 0.056 0.000 2.079 212 Q HA -0.169 4.220 4.340 0.081 0.000 0.200 212 Q C 1.792 177.831 176.000 0.064 0.000 0.974 212 Q CA 1.893 57.729 55.803 0.054 0.000 0.840 212 Q CB -0.041 28.724 28.738 0.044 0.000 0.898 212 Q HN 0.552 nan 8.270 nan 0.000 0.430 213 E N -0.011 120.232 120.200 0.071 0.000 2.077 213 E HA -0.235 4.164 4.350 0.081 0.000 0.193 213 E C 2.159 178.822 176.600 0.105 0.000 0.989 213 E CA 1.392 57.843 56.400 0.085 0.000 0.800 213 E CB 0.040 29.793 29.700 0.088 0.000 0.746 213 E HN 0.486 nan 8.360 nan 0.000 0.452 214 Q N 0.409 120.274 119.800 0.109 0.000 2.046 214 Q HA -0.167 4.222 4.340 0.081 0.000 0.200 214 Q C 1.784 177.848 176.000 0.107 0.000 0.975 214 Q CA 1.307 57.185 55.803 0.126 0.000 0.836 214 Q CB 0.026 28.842 28.738 0.131 0.000 0.896 214 Q HN 0.190 nan 8.270 nan 0.000 0.428 215 D N 0.187 120.641 120.400 0.090 0.000 2.178 215 D HA -0.161 4.528 4.640 0.081 0.000 0.202 215 D C 1.843 178.187 176.300 0.073 0.000 0.974 215 D CA 0.970 55.017 54.000 0.078 0.000 0.841 215 D CB -0.089 40.749 40.800 0.064 0.000 0.953 215 D HN 0.108 nan 8.370 nan 0.000 0.478 216 Q N 0.763 120.606 119.800 0.072 0.000 2.124 216 Q HA -0.035 4.354 4.340 0.081 0.000 0.202 216 Q C 1.910 177.952 176.000 0.071 0.000 0.977 216 Q CA 1.780 57.623 55.803 0.067 0.000 0.850 216 Q CB -0.421 28.356 28.738 0.065 0.000 0.901 216 Q HN 0.183 nan 8.270 nan 0.000 0.429 217 A N 0.242 123.111 122.820 0.082 0.000 1.940 217 A HA -0.092 4.276 4.320 0.081 0.000 0.219 217 A C 2.278 179.860 177.584 -0.003 0.000 1.176 217 A CA 1.922 53.993 52.037 0.057 0.000 0.631 217 A CB -1.157 17.902 19.000 0.099 0.000 0.814 217 A HN 0.524 nan 8.150 nan 0.000 0.446 218 A N -0.570 122.272 122.820 0.037 0.000 1.898 218 A HA 0.019 4.388 4.320 0.081 0.000 0.216 218 A C 2.225 179.905 177.584 0.159 0.000 1.181 218 A CA 1.704 53.788 52.037 0.077 0.000 0.620 218 A CB -0.987 18.086 19.000 0.122 0.000 0.819 218 A HN 0.394 nan 8.150 nan 0.000 0.442 219 V N 0.908 120.891 119.914 0.116 0.000 2.282 219 V HA -0.299 3.870 4.120 0.081 0.000 0.249 219 V C 2.207 178.360 176.094 0.098 0.000 1.057 219 V CA 2.453 64.816 62.300 0.105 0.000 1.032 219 V CB -0.898 30.962 31.823 0.062 0.000 0.645 219 V HN 0.514 nan 8.190 nan 0.000 0.447 220 D N -0.467 119.970 120.400 0.062 0.000 2.117 220 D HA -0.146 4.543 4.640 0.081 0.000 0.197 220 D C 2.406 178.718 176.300 0.021 0.000 0.987 220 D CA 1.720 55.745 54.000 0.043 0.000 0.829 220 D CB -0.371 40.453 40.800 0.040 0.000 0.961 220 D HN 0.408 nan 8.370 nan 0.000 0.460 221 S N -0.654 115.031 115.700 -0.024 0.000 2.356 221 S HA -0.180 4.339 4.470 0.081 0.000 0.223 221 S C 1.851 176.399 174.600 -0.087 0.000 1.032 221 S CA 1.003 59.141 58.200 -0.103 0.000 1.005 221 S CB -0.227 62.843 63.200 -0.217 0.000 0.867 221 S HN 0.338 nan 8.310 nan 0.000 0.449 222 H N 0.764 119.831 119.070 -0.005 0.000 2.353 222 H HA -0.028 4.562 4.556 0.057 0.000 0.300 222 H C 2.526 177.864 175.328 0.017 0.000 1.090 222 H CA 1.627 57.681 56.048 0.010 0.000 1.327 222 H CB -0.321 29.444 29.762 0.006 0.000 1.383 222 H HN 0.418 nan 8.280 nan 0.000 0.508 223 R N 1.605 122.186 120.500 0.134 0.000 2.080 223 R HA -0.146 4.243 4.340 0.081 0.000 0.236 223 R C 2.135 178.466 176.300 0.050 0.000 1.137 223 R CA 1.768 57.914 56.100 0.077 0.000 0.943 223 R CB 0.014 30.348 30.300 0.056 0.000 0.846 223 R HN 0.216 nan 8.270 nan 0.000 0.431 224 K N -0.152 120.270 120.400 0.037 0.000 2.057 224 K HA -0.098 4.271 4.320 0.081 0.000 0.207 224 K C 2.156 178.769 176.600 0.022 0.000 1.049 224 K CA 1.374 57.673 56.287 0.019 0.000 0.931 224 K CB -0.162 32.349 32.500 0.018 0.000 0.714 224 K HN 0.292 nan 8.250 nan 0.000 0.440 225 A N 1.557 124.410 122.820 0.055 0.000 1.902 225 A HA -0.117 4.252 4.320 0.081 0.000 0.217 225 A C 2.377 180.029 177.584 0.114 0.000 1.181 225 A CA 1.827 53.940 52.037 0.126 0.000 0.623 225 A CB -0.656 18.409 19.000 0.108 0.000 0.818 225 A HN 0.335 nan 8.150 nan 0.000 0.443 226 A N -0.108 122.763 122.820 0.085 0.000 1.877 226 A HA 0.159 4.527 4.320 0.081 0.000 0.216 226 A C 2.518 180.120 177.584 0.030 0.000 1.186 226 A CA 2.142 54.221 52.037 0.070 0.000 0.620 226 A CB -1.044 17.997 19.000 0.068 0.000 0.822 226 A HN 1.051 nan 8.150 nan 0.000 0.443 227 A N -0.227 122.597 122.820 0.008 0.000 1.902 227 A HA 0.184 4.553 4.320 0.081 0.000 0.217 227 A C 2.500 180.040 177.584 -0.073 0.000 1.181 227 A CA 2.059 54.083 52.037 -0.023 0.000 0.623 227 A CB -0.986 18.002 19.000 -0.020 0.000 0.818 227 A HN 1.040 nan 8.150 nan 0.000 0.443 228 A N -0.952 121.791 122.820 -0.129 0.000 1.902 228 A HA -0.071 4.298 4.320 0.081 0.000 0.217 228 A C 2.301 179.699 177.584 -0.311 0.000 1.181 228 A CA 2.260 54.109 52.037 -0.312 0.000 0.623 228 A CB -1.250 17.406 19.000 -0.573 0.000 0.818 228 A HN 0.427 nan 8.150 nan 0.000 0.443 229 T N 0.347 114.827 114.554 -0.123 0.000 2.746 229 T HA -0.018 4.380 4.350 0.081 0.000 0.267 229 T C 2.183 176.885 174.700 0.003 0.000 1.039 229 T CA 1.570 63.695 62.100 0.041 0.000 1.142 229 T CB -0.411 68.561 68.868 0.173 0.000 0.866 229 T HN 0.583 nan 8.240 nan 0.000 0.444 230 A N 1.181 123.996 122.820 -0.010 0.000 1.969 230 A HA 0.314 4.683 4.320 0.081 0.000 0.218 230 A C 2.425 179.995 177.584 -0.024 0.000 1.169 230 A CA 1.440 53.473 52.037 -0.007 0.000 0.635 230 A CB -0.711 18.287 19.000 -0.003 0.000 0.810 230 A HN 0.495 nan 8.150 nan 0.000 0.445 231 A N -1.716 121.072 122.820 -0.053 0.000 2.238 231 A HA 0.409 4.777 4.320 0.081 0.000 0.208 231 A C 1.767 179.315 177.584 -0.061 0.000 1.177 231 A CA 1.159 53.162 52.037 -0.058 0.000 0.804 231 A CB -0.909 18.046 19.000 -0.075 0.000 0.823 231 A HN 1.834 nan 8.150 nan 0.000 0.482 232 G N -0.322 108.442 108.800 -0.061 0.000 2.143 232 G HA2 -0.290 3.719 3.960 0.081 0.000 0.248 232 G HA3 -0.290 3.719 3.960 0.081 0.000 0.248 232 G C 0.953 175.811 174.900 -0.071 0.000 0.991 232 G CA 0.668 45.745 45.100 -0.038 0.000 0.689 232 G HN 0.346 nan 8.290 nan 0.000 0.522 233 K N -0.480 119.811 120.400 -0.181 0.000 2.103 233 K HA 0.002 4.371 4.320 0.081 0.000 0.207 233 K C 1.814 178.314 176.600 -0.167 0.000 1.048 233 K CA 1.291 57.432 56.287 -0.243 0.000 0.930 233 K CB -0.349 31.893 32.500 -0.430 0.000 0.716 233 K HN 0.496 nan 8.250 nan 0.000 0.444 234 F N 1.483 121.427 119.950 -0.011 0.000 2.811 234 F HA 0.090 4.621 4.527 0.006 0.000 0.301 234 F C 1.860 177.639 175.800 -0.035 0.000 1.151 234 F CA 0.174 58.161 58.000 -0.021 0.000 1.412 234 F CB -0.182 38.815 39.000 -0.006 0.000 1.113 234 F HN -0.057 nan 8.300 nan 0.000 0.579 235 K N 0.184 120.652 120.400 0.113 0.000 2.097 235 K HA -0.166 4.203 4.320 0.081 0.000 0.206 235 K C 1.439 178.052 176.600 0.022 0.000 1.049 235 K CA 1.579 57.904 56.287 0.063 0.000 0.933 235 K CB -0.186 32.335 32.500 0.034 0.000 0.717 235 K HN 0.155 nan 8.250 nan 0.000 0.442 236 D N 0.789 121.167 120.400 -0.036 0.000 2.117 236 D HA -0.167 4.522 4.640 0.081 0.000 0.198 236 D C 1.932 178.098 176.300 -0.224 0.000 0.982 236 D CA 1.316 55.235 54.000 -0.134 0.000 0.828 236 D CB -0.058 40.609 40.800 -0.223 0.000 0.967 236 D HN 0.478 nan 8.370 nan 0.000 0.464 237 E N 0.428 120.462 120.200 -0.276 0.000 2.158 237 E HA -0.052 4.346 4.350 0.081 0.000 0.191 237 E C 0.819 177.492 176.600 0.121 0.000 0.982 237 E CA 0.206 56.490 56.400 -0.193 0.000 0.823 237 E CB 0.019 29.662 29.700 -0.095 0.000 0.766 237 E HN 0.200 nan 8.360 nan 0.000 0.468 238 I N 2.566 123.186 120.570 0.084 0.000 2.496 238 I HA 0.042 4.261 4.170 0.081 0.000 0.285 238 I C -0.009 176.145 176.117 0.063 0.000 1.080 238 I CA -0.497 60.849 61.300 0.076 0.000 1.404 238 I CB 0.848 38.881 38.000 0.055 0.000 1.403 238 I HN 0.124 nan 8.210 nan 0.000 0.539 239 I N 8.883 129.483 120.570 0.050 0.000 2.297 239 I HA 0.313 4.531 4.170 0.081 0.000 0.291 239 I C -2.154 173.989 176.117 0.045 0.000 1.033 239 I CA -2.703 58.601 61.300 0.007 0.000 1.253 239 I CB 0.450 38.439 38.000 -0.019 0.000 1.396 239 I HN 0.164 nan 8.210 nan 0.000 0.476 240 P HA 0.144 nan 4.420 nan 0.000 0.269 240 P C -0.479 176.873 177.300 0.086 0.000 1.209 240 P CA -0.113 63.027 63.100 0.068 0.000 0.776 240 P CB 0.846 32.572 31.700 0.044 0.000 0.876 241 V N 4.069 124.072 119.914 0.148 0.000 2.409 241 V HA 0.249 4.418 4.120 0.081 0.000 0.291 241 V C 0.284 176.471 176.094 0.154 0.000 1.020 241 V CA -0.578 61.819 62.300 0.162 0.000 0.848 241 V CB 1.333 33.310 31.823 0.256 0.000 0.990 241 V HN 0.405 nan 8.190 nan 0.000 0.430 242 K N 3.058 123.516 120.400 0.096 0.000 2.262 242 K HA 0.613 4.982 4.320 0.081 0.000 0.282 242 K C -0.072 176.579 176.600 0.086 0.000 1.066 242 K CA -0.052 56.282 56.287 0.077 0.000 0.901 242 K CB 1.577 34.103 32.500 0.044 0.000 1.089 242 K HN 0.794 nan 8.250 nan 0.000 0.476 243 T N 1.816 116.432 114.554 0.102 0.000 2.598 243 T HA 0.393 4.792 4.350 0.081 0.000 0.289 243 T C -1.491 173.260 174.700 0.085 0.000 1.056 243 T CA -0.748 61.418 62.100 0.109 0.000 1.088 243 T CB 1.125 70.102 68.868 0.182 0.000 1.519 243 T HN 0.449 nan 8.240 nan 0.000 0.488 244 K N 0.438 120.891 120.400 0.088 0.000 2.385 244 K HA 0.773 5.142 4.320 0.081 0.000 0.248 244 K C -1.729 174.907 176.600 0.060 0.000 0.955 244 K CA -0.861 55.464 56.287 0.063 0.000 0.816 244 K CB 2.189 34.723 32.500 0.057 0.000 1.250 244 K HN 0.306 nan 8.250 nan 0.000 0.434 245 L N 1.825 123.070 121.223 0.038 0.000 2.409 245 L HA 0.368 4.757 4.340 0.081 0.000 0.272 245 L C -1.440 175.440 176.870 0.016 0.000 0.980 245 L CA -0.718 54.136 54.840 0.025 0.000 0.826 245 L CB 2.150 44.215 42.059 0.010 0.000 1.268 245 L HN 0.377 nan 8.230 nan 0.000 0.407 246 V N 4.392 124.313 119.914 0.012 0.000 2.406 246 V HA 0.223 4.392 4.120 0.081 0.000 0.272 246 V C 0.158 176.253 176.094 0.002 0.000 1.043 246 V CA -0.622 61.682 62.300 0.008 0.000 0.915 246 V CB 1.114 32.941 31.823 0.007 0.000 0.988 246 V HN 0.724 nan 8.190 nan 0.000 0.466 247 D N 7.379 127.780 120.400 0.002 0.000 2.417 247 D HA 0.083 4.771 4.640 0.081 0.000 0.250 247 D C -1.591 174.707 176.300 -0.002 0.000 1.166 247 D CA -1.239 52.760 54.000 -0.002 0.000 0.881 247 D CB 2.109 42.909 40.800 -0.001 0.000 1.164 247 D HN 0.263 nan 8.370 nan 0.000 0.467 248 P HA -0.054 nan 4.420 nan 0.000 0.223 248 P C 0.716 178.014 177.300 -0.003 0.000 1.151 248 P CA 1.107 64.205 63.100 -0.004 0.000 0.787 248 P CB 0.401 32.097 31.700 -0.006 0.000 0.788 249 K N -1.337 119.061 120.400 -0.003 0.000 2.244 249 K HA 0.055 4.424 4.320 0.081 0.000 0.200 249 K C 1.933 178.532 176.600 -0.001 0.000 1.052 249 K CA 1.576 57.862 56.287 -0.002 0.000 0.980 249 K CB -0.325 32.173 32.500 -0.003 0.000 0.838 249 K HN 0.191 nan 8.250 nan 0.000 0.481 250 T N -2.998 111.556 114.554 -0.001 0.000 3.037 250 T HA 0.171 4.570 4.350 0.081 0.000 0.252 250 T C 1.573 176.274 174.700 0.001 0.000 1.073 250 T CA 0.651 62.752 62.100 0.000 0.000 1.091 250 T CB 0.496 69.364 68.868 0.000 0.000 0.935 250 T HN 0.305 nan 8.240 nan 0.000 0.488 251 G N 1.508 110.310 108.800 0.002 0.000 2.184 251 G HA2 -0.214 3.795 3.960 0.081 0.000 0.264 251 G HA3 -0.214 3.795 3.960 0.081 0.000 0.264 251 G C -0.257 174.646 174.900 0.005 0.000 0.975 251 G CA 0.153 45.255 45.100 0.003 0.000 0.642 251 G HN 0.601 nan 8.290 nan 0.000 0.536 252 D N 1.280 121.682 120.400 0.004 0.000 2.372 252 D HA 0.397 5.086 4.640 0.081 0.000 0.243 252 D C 0.705 177.009 176.300 0.007 0.000 1.121 252 D CA 0.334 54.338 54.000 0.005 0.000 0.898 252 D CB 0.632 41.434 40.800 0.004 0.000 1.202 252 D HN 0.534 nan 8.370 nan 0.000 0.428 253 E N 0.897 121.103 120.200 0.010 0.000 2.191 253 E HA 0.370 4.769 4.350 0.081 0.000 0.278 253 E C -0.117 176.491 176.600 0.012 0.000 0.972 253 E CA -0.731 55.677 56.400 0.013 0.000 0.804 253 E CB 1.732 31.442 29.700 0.018 0.000 1.110 253 E HN 0.324 nan 8.360 nan 0.000 0.394 254 K N 1.378 121.786 120.400 0.013 0.000 2.469 254 K HA 0.569 4.937 4.320 0.081 0.000 0.254 254 K C -3.059 173.551 176.600 0.017 0.000 0.939 254 K CA -2.372 53.922 56.287 0.012 0.000 0.812 254 K CB 1.869 34.374 32.500 0.008 0.000 1.301 254 K HN 0.054 nan 8.250 nan 0.000 0.433 255 P HA 0.209 nan 4.420 nan 0.000 0.276 255 P C -0.742 176.570 177.300 0.020 0.000 1.230 255 P CA -0.340 62.773 63.100 0.022 0.000 0.776 255 P CB 0.420 32.130 31.700 0.017 0.000 0.888 256 I N -1.606 118.981 120.570 0.029 0.000 2.865 256 I HA 0.642 4.861 4.170 0.081 0.000 0.302 256 I C -0.965 175.174 176.117 0.036 0.000 1.140 256 I CA -0.778 60.535 61.300 0.022 0.000 1.021 256 I CB 2.607 40.612 38.000 0.008 0.000 1.233 256 I HN -0.004 nan 8.210 nan 0.000 0.427 257 T N 3.794 118.363 114.554 0.026 0.000 2.772 257 T HA 0.479 4.878 4.350 0.081 0.000 0.288 257 T C -0.303 174.409 174.700 0.021 0.000 0.994 257 T CA -0.406 61.717 62.100 0.039 0.000 0.951 257 T CB 1.409 70.294 68.868 0.029 0.000 0.933 257 T HN 0.403 nan 8.240 nan 0.000 0.447 258 V N 3.950 123.889 119.914 0.041 0.000 2.406 258 V HA 0.370 4.539 4.120 0.081 0.000 0.272 258 V C 1.037 177.140 176.094 0.014 0.000 1.043 258 V CA -0.260 62.019 62.300 -0.036 0.000 0.915 258 V CB 1.125 32.827 31.823 -0.201 0.000 0.988 258 V HN 1.089 nan 8.190 nan 0.000 0.466 259 S N 2.764 118.457 115.700 -0.013 0.000 2.687 259 S HA 0.283 4.802 4.470 0.081 0.000 0.247 259 S C 0.118 174.724 174.600 0.011 0.000 1.050 259 S CA 0.276 58.486 58.200 0.016 0.000 1.063 259 S CB 0.756 63.969 63.200 0.021 0.000 1.039 259 S HN 0.901 nan 8.310 nan 0.000 0.580 260 V N -1.074 118.827 119.914 -0.022 0.000 3.040 260 V HA 0.612 4.781 4.120 0.081 0.000 0.312 260 V C -1.653 174.401 176.094 -0.066 0.000 1.115 260 V CA -1.113 61.179 62.300 -0.014 0.000 0.998 260 V CB 1.597 33.431 31.823 0.019 0.000 1.042 260 V HN 0.090 nan 8.190 nan 0.000 0.433 261 D N 3.254 123.613 120.400 -0.069 0.000 2.371 261 D HA 0.142 4.831 4.640 0.081 0.000 0.256 261 D C 0.221 176.485 176.300 -0.061 0.000 1.193 261 D CA 0.424 54.368 54.000 -0.093 0.000 0.881 261 D CB 1.601 42.322 40.800 -0.132 0.000 1.143 261 D HN 0.933 nan 8.370 nan 0.000 0.473 262 D N 1.008 121.357 120.400 -0.085 0.000 2.339 262 D HA -0.003 4.685 4.640 0.081 0.000 0.217 262 D C 1.482 177.768 176.300 -0.025 0.000 1.050 262 D CA -0.271 53.690 54.000 -0.065 0.000 0.856 262 D CB -0.055 40.680 40.800 -0.109 0.000 0.922 262 D HN 0.440 nan 8.370 nan 0.000 0.518 263 G N 0.209 109.003 108.800 -0.009 0.000 2.986 263 G HA2 0.178 4.187 3.960 0.081 0.000 0.213 263 G HA3 0.178 4.187 3.960 0.081 0.000 0.213 263 G C 0.675 175.633 174.900 0.096 0.000 1.156 263 G CA -0.393 44.724 45.100 0.030 0.000 0.763 263 G HN 0.261 nan 8.290 nan 0.000 0.547 264 I N 1.550 122.174 120.570 0.091 0.000 2.588 264 I HA 0.222 4.441 4.170 0.081 0.000 0.283 264 I C -0.009 176.224 176.117 0.193 0.000 1.119 264 I CA -0.107 61.304 61.300 0.184 0.000 1.419 264 I CB 0.839 38.916 38.000 0.129 0.000 1.394 264 I HN -0.127 nan 8.210 nan 0.000 0.562 265 R N 7.120 127.793 120.500 0.289 0.000 2.415 265 R HA 0.272 4.661 4.340 0.081 0.000 0.292 265 R C -2.187 174.077 176.300 -0.061 0.000 1.295 265 R CA -1.833 54.258 56.100 -0.015 0.000 1.137 265 R CB 0.994 31.172 30.300 -0.204 0.000 1.135 265 R HN 0.309 nan 8.270 nan 0.000 0.560 266 P HA -0.087 nan 4.420 nan 0.000 0.225 266 P C 1.064 178.352 177.300 -0.020 0.000 1.148 266 P CA 1.162 64.275 63.100 0.021 0.000 0.779 266 P CB 0.291 32.007 31.700 0.027 0.000 0.780 267 T N -5.490 109.034 114.554 -0.051 0.000 3.219 267 T HA 0.071 4.470 4.350 0.081 0.000 0.249 267 T C 0.584 175.236 174.700 -0.080 0.000 1.099 267 T CA -0.090 61.979 62.100 -0.051 0.000 0.988 267 T CB -1.301 67.542 68.868 -0.042 0.000 0.999 267 T HN -0.079 nan 8.240 nan 0.000 0.550 268 T N 3.970 118.440 114.554 -0.139 0.000 2.853 268 T HA 0.419 4.817 4.350 0.081 0.000 0.298 268 T C 0.538 175.199 174.700 -0.065 0.000 0.978 268 T CA -0.081 61.920 62.100 -0.166 0.000 1.152 268 T CB 0.669 69.311 68.868 -0.377 0.000 0.914 268 T HN 0.699 nan 8.240 nan 0.000 0.539 269 T N 0.428 114.957 114.554 -0.042 0.000 2.864 269 T HA 0.523 4.922 4.350 0.081 0.000 0.289 269 T C 1.358 176.059 174.700 0.001 0.000 1.082 269 T CA -1.094 61.000 62.100 -0.011 0.000 1.009 269 T CB 0.909 69.771 68.868 -0.009 0.000 1.234 269 T HN 0.286 nan 8.240 nan 0.000 0.526 270 L N 0.550 121.780 121.223 0.013 0.000 2.079 270 L HA -0.031 4.358 4.340 0.081 0.000 0.210 270 L C 3.147 180.025 176.870 0.014 0.000 1.081 270 L CA 1.778 56.629 54.840 0.020 0.000 0.752 270 L CB -0.911 41.162 42.059 0.024 0.000 0.896 270 L HN 0.947 nan 8.230 nan 0.000 0.433 271 A N 0.100 122.925 122.820 0.007 0.000 1.898 271 A HA -0.199 4.170 4.320 0.081 0.000 0.216 271 A C 2.544 180.127 177.584 -0.000 0.000 1.181 271 A CA 1.887 53.926 52.037 0.004 0.000 0.620 271 A CB -0.627 18.375 19.000 0.002 0.000 0.819 271 A HN 0.513 nan 8.150 nan 0.000 0.442 272 S N 0.034 115.729 115.700 -0.008 0.000 2.368 272 S HA -0.051 4.468 4.470 0.081 0.000 0.224 272 S C 1.872 176.466 174.600 -0.009 0.000 1.029 272 S CA 1.344 59.535 58.200 -0.016 0.000 0.988 272 S CB -0.726 62.454 63.200 -0.034 0.000 0.838 272 S HN 0.416 nan 8.310 nan 0.000 0.462 273 L N 1.483 122.704 121.223 -0.002 0.000 2.141 273 L HA 0.065 4.454 4.340 0.081 0.000 0.209 273 L C 2.929 179.812 176.870 0.021 0.000 1.094 273 L CA 1.006 55.855 54.840 0.014 0.000 0.763 273 L CB -1.039 41.037 42.059 0.028 0.000 0.908 273 L HN 0.543 nan 8.230 nan 0.000 0.437 274 G N -0.060 108.751 108.800 0.018 0.000 2.448 274 G HA2 -0.212 3.797 3.960 0.081 0.000 0.219 274 G HA3 -0.212 3.797 3.960 0.081 0.000 0.219 274 G C 1.655 176.564 174.900 0.014 0.000 1.127 274 G CA 0.329 45.440 45.100 0.019 0.000 0.766 274 G HN 0.326 nan 8.290 nan 0.000 0.552 275 K N -0.325 120.080 120.400 0.009 0.000 2.211 275 K HA 0.119 4.488 4.320 0.081 0.000 0.203 275 K C 0.729 177.333 176.600 0.006 0.000 1.050 275 K CA -0.028 56.262 56.287 0.005 0.000 0.945 275 K CB -0.125 32.375 32.500 -0.000 0.000 0.732 275 K HN 0.270 nan 8.250 nan 0.000 0.451 276 L N 2.149 123.378 121.223 0.011 0.000 2.456 276 L HA 0.046 4.435 4.340 0.081 0.000 0.272 276 L C 0.235 177.113 176.870 0.012 0.000 1.189 276 L CA 0.061 54.908 54.840 0.011 0.000 0.846 276 L CB 0.333 42.404 42.059 0.021 0.000 1.111 276 L HN 0.015 nan 8.230 nan 0.000 0.475 277 K N 2.986 123.387 120.400 0.002 0.000 2.098 277 K HA 0.395 4.764 4.320 0.081 0.000 0.261 277 K C -2.311 174.286 176.600 -0.004 0.000 0.987 277 K CA -1.775 54.511 56.287 -0.001 0.000 0.916 277 K CB 0.715 33.208 32.500 -0.012 0.000 1.039 277 K HN 0.283 nan 8.250 nan 0.000 0.455 278 P HA -0.041 nan 4.420 nan 0.000 0.268 278 P C 0.230 177.495 177.300 -0.058 0.000 1.205 278 P CA -0.115 62.992 63.100 0.011 0.000 0.771 278 P CB 0.653 32.374 31.700 0.034 0.000 0.858 279 V N 1.659 121.485 119.914 -0.146 0.000 2.825 279 V HA -0.030 4.139 4.120 0.081 0.000 0.246 279 V C 1.233 177.016 176.094 -0.519 0.000 1.068 279 V CA 1.532 63.571 62.300 -0.435 0.000 1.088 279 V CB -0.832 30.510 31.823 -0.802 0.000 0.733 279 V HN 0.483 nan 8.190 nan 0.000 0.468 280 F N -0.930 119.036 119.950 0.027 0.000 2.653 280 F HA 0.373 4.947 4.527 0.079 0.000 0.288 280 F C 0.964 176.764 175.800 -0.000 0.000 1.121 280 F CA 0.209 58.217 58.000 0.013 0.000 1.384 280 F CB 0.547 39.547 39.000 -0.001 0.000 1.115 280 F HN -0.108 nan 8.300 nan 0.000 0.599 281 K N 0.649 121.137 120.400 0.146 0.000 2.464 281 K HA 0.208 4.577 4.320 0.081 0.000 0.253 281 K C 0.503 177.128 176.600 0.041 0.000 0.933 281 K CA -0.551 55.783 56.287 0.078 0.000 0.801 281 K CB 2.344 34.885 32.500 0.068 0.000 1.271 281 K HN -0.116 nan 8.250 nan 0.000 0.430 282 K N 1.158 121.573 120.400 0.024 0.000 2.152 282 K HA -0.173 4.196 4.320 0.081 0.000 0.206 282 K C 0.446 177.055 176.600 0.015 0.000 1.048 282 K CA 2.334 58.629 56.287 0.012 0.000 0.933 282 K CB 0.208 32.713 32.500 0.008 0.000 0.721 282 K HN 0.583 nan 8.250 nan 0.000 0.447 283 D N -0.447 119.964 120.400 0.019 0.000 2.462 283 D HA 0.106 4.795 4.640 0.081 0.000 0.221 283 D C 0.506 176.821 176.300 0.026 0.000 1.173 283 D CA -0.341 53.669 54.000 0.017 0.000 0.831 283 D CB 0.081 40.888 40.800 0.011 0.000 1.001 283 D HN 0.236 nan 8.370 nan 0.000 0.499 284 G N 0.037 108.860 108.800 0.039 0.000 2.634 284 G HA2 0.333 4.342 3.960 0.081 0.000 0.255 284 G HA3 0.333 4.342 3.960 0.081 0.000 0.255 284 G C 0.905 175.839 174.900 0.057 0.000 1.205 284 G CA 0.174 45.307 45.100 0.055 0.000 0.884 284 G HN 0.174 nan 8.290 nan 0.000 0.549 285 T N -3.383 111.211 114.554 0.066 0.000 3.044 285 T HA 0.179 4.578 4.350 0.081 0.000 0.260 285 T C 0.790 175.555 174.700 0.108 0.000 1.019 285 T CA 0.054 62.198 62.100 0.074 0.000 0.921 285 T CB 0.166 69.072 68.868 0.064 0.000 1.053 285 T HN 0.318 nan 8.240 nan 0.000 0.533 286 T N 3.956 118.595 114.554 0.141 0.000 2.761 286 T HA 0.511 4.910 4.350 0.081 0.000 0.296 286 T C 0.379 175.220 174.700 0.235 0.000 0.934 286 T CA -0.283 61.951 62.100 0.223 0.000 1.091 286 T CB 1.035 70.061 68.868 0.263 0.000 0.896 286 T HN 0.636 nan 8.240 nan 0.000 0.515 287 T N -0.381 114.298 114.554 0.209 0.000 2.883 287 T HA 0.700 5.098 4.350 0.081 0.000 0.284 287 T C 1.593 176.389 174.700 0.161 0.000 1.041 287 T CA -0.430 61.752 62.100 0.136 0.000 1.007 287 T CB 1.299 70.220 68.868 0.088 0.000 1.220 287 T HN 0.330 nan 8.240 nan 0.000 0.552 288 A N 0.097 122.971 122.820 0.089 0.000 2.019 288 A HA 0.218 4.586 4.320 0.081 0.000 0.219 288 A C 2.253 179.897 177.584 0.101 0.000 1.164 288 A CA 1.742 53.834 52.037 0.092 0.000 0.644 288 A CB -1.521 17.505 19.000 0.043 0.000 0.805 288 A HN 1.130 nan 8.150 nan 0.000 0.449 289 G N 0.288 109.144 108.800 0.093 0.000 2.511 289 G HA2 -0.089 3.920 3.960 0.081 0.000 0.217 289 G HA3 -0.089 3.920 3.960 0.081 0.000 0.217 289 G C 0.803 175.772 174.900 0.116 0.000 1.133 289 G CA 0.920 46.077 45.100 0.095 0.000 0.792 289 G HN 0.763 nan 8.290 nan 0.000 0.539 290 N N -0.560 118.219 118.700 0.132 0.000 2.338 290 N HA 0.239 5.028 4.740 0.081 0.000 0.251 290 N C -0.187 175.427 175.510 0.173 0.000 1.199 290 N CA -0.423 52.710 53.050 0.138 0.000 0.879 290 N CB 0.660 39.234 38.487 0.144 0.000 1.159 290 N HN -0.035 nan 8.380 nan 0.000 0.514 291 S N -0.385 115.403 115.700 0.146 0.000 2.648 291 S HA 0.578 5.097 4.470 0.081 0.000 0.305 291 S C -0.213 174.349 174.600 -0.063 0.000 1.094 291 S CA -0.874 57.356 58.200 0.051 0.000 0.983 291 S CB 1.355 64.658 63.200 0.172 0.000 1.101 291 S HN 0.424 nan 8.310 nan 0.000 0.514 292 S N 1.387 116.964 115.700 -0.206 0.000 2.566 292 S HA 0.108 4.627 4.470 0.081 0.000 0.280 292 S C -0.189 174.395 174.600 -0.026 0.000 1.343 292 S CA -0.363 57.771 58.200 -0.109 0.000 1.036 292 S CB -0.131 63.022 63.200 -0.079 0.000 0.866 292 S HN 0.644 nan 8.310 nan 0.000 0.526 293 Q N 0.812 120.614 119.800 0.004 0.000 2.299 293 Q HA 0.365 4.754 4.340 0.081 0.000 0.246 293 Q C -0.612 175.404 176.000 0.027 0.000 0.935 293 Q CA -0.722 55.095 55.803 0.024 0.000 0.887 293 Q CB 1.069 29.821 28.738 0.023 0.000 1.223 293 Q HN 0.603 nan 8.270 nan 0.000 0.439 294 V N 2.556 122.483 119.914 0.022 0.000 2.470 294 V HA 0.168 4.337 4.120 0.081 0.000 0.276 294 V C -0.104 175.996 176.094 0.011 0.000 1.040 294 V CA 0.271 62.576 62.300 0.008 0.000 1.008 294 V CB 0.642 32.475 31.823 0.017 0.000 0.990 294 V HN 0.731 nan 8.190 nan 0.000 0.477 295 S N 3.127 118.829 115.700 0.003 0.000 2.651 295 S HA 0.585 5.104 4.470 0.081 0.000 0.279 295 S C -1.488 173.133 174.600 0.035 0.000 1.148 295 S CA -0.979 57.237 58.200 0.027 0.000 0.837 295 S CB 2.081 65.302 63.200 0.034 0.000 1.138 295 S HN 0.745 nan 8.310 nan 0.000 0.478 296 D N 0.272 120.726 120.400 0.089 0.000 2.362 296 D HA 0.782 5.471 4.640 0.081 0.000 0.247 296 D C 0.166 176.556 176.300 0.151 0.000 1.050 296 D CA -0.047 54.017 54.000 0.107 0.000 0.839 296 D CB 1.750 42.655 40.800 0.176 0.000 1.283 296 D HN 0.823 nan 8.370 nan 0.000 0.477 297 G N -0.557 108.267 108.800 0.040 0.000 2.320 297 G HA2 0.642 4.651 3.960 0.081 0.000 0.296 297 G HA3 0.642 4.651 3.960 0.081 0.000 0.296 297 G C -1.969 172.912 174.900 -0.031 0.000 1.306 297 G CA -0.220 44.892 45.100 0.020 0.000 0.836 297 G HN 0.629 nan 8.290 nan 0.000 0.517 298 A N -1.490 121.314 122.820 -0.026 0.000 2.594 298 A HA 1.024 5.393 4.320 0.081 0.000 0.295 298 A C -0.124 177.462 177.584 0.004 0.000 1.071 298 A CA 0.212 52.233 52.037 -0.025 0.000 0.685 298 A CB 1.740 20.706 19.000 -0.056 0.000 1.285 298 A HN 2.332 nan 8.150 nan 0.000 0.405 299 G N -0.841 107.966 108.800 0.011 0.000 2.619 299 G HA2 0.909 4.918 3.960 0.081 0.000 0.296 299 G HA3 0.909 4.918 3.960 0.081 0.000 0.296 299 G C -0.798 174.118 174.900 0.026 0.000 1.334 299 G CA 0.008 45.125 45.100 0.029 0.000 0.934 299 G HN 2.034 nan 8.290 nan 0.000 0.476 300 A N -0.267 122.581 122.820 0.048 0.000 2.574 300 A HA 0.795 5.164 4.320 0.081 0.000 0.297 300 A C -1.489 176.128 177.584 0.055 0.000 1.062 300 A CA -0.526 51.535 52.037 0.040 0.000 0.686 300 A CB 1.955 20.978 19.000 0.037 0.000 1.285 300 A HN 1.437 nan 8.150 nan 0.000 0.403 301 V N 1.871 121.808 119.914 0.038 0.000 2.638 301 V HA 0.524 4.693 4.120 0.081 0.000 0.306 301 V C -1.038 175.083 176.094 0.045 0.000 1.052 301 V CA -0.479 61.842 62.300 0.034 0.000 0.885 301 V CB 1.589 33.425 31.823 0.022 0.000 0.999 301 V HN 0.881 nan 8.190 nan 0.000 0.424 302 L N 6.360 127.618 121.223 0.058 0.000 2.265 302 L HA 0.714 5.103 4.340 0.081 0.000 0.289 302 L C -0.894 176.011 176.870 0.058 0.000 1.033 302 L CA 0.227 55.106 54.840 0.065 0.000 0.814 302 L CB 0.908 43.017 42.059 0.083 0.000 1.203 302 L HN 0.549 nan 8.230 nan 0.000 0.423 303 L N 6.539 127.798 121.223 0.060 0.000 2.342 303 L HA 0.787 5.175 4.340 0.081 0.000 0.271 303 L C -0.104 176.808 176.870 0.069 0.000 1.008 303 L CA -0.278 54.599 54.840 0.062 0.000 0.818 303 L CB 1.892 43.978 42.059 0.047 0.000 1.296 303 L HN 0.770 nan 8.230 nan 0.000 0.427 304 M N -0.838 118.799 119.600 0.062 0.000 2.682 304 M HA 0.536 5.064 4.480 0.081 0.000 0.272 304 M C -1.504 174.821 176.300 0.042 0.000 1.232 304 M CA -1.107 54.229 55.300 0.061 0.000 0.849 304 M CB 1.876 34.509 32.600 0.055 0.000 1.695 304 M HN 0.209 nan 8.290 nan 0.000 0.481 305 K N 1.216 121.634 120.400 0.030 0.000 2.489 305 K HA 0.088 4.457 4.320 0.081 0.000 0.278 305 K C 0.835 177.438 176.600 0.004 0.000 1.000 305 K CA 0.011 56.302 56.287 0.006 0.000 1.012 305 K CB 0.903 33.396 32.500 -0.012 0.000 0.903 305 K HN 0.638 nan 8.250 nan 0.000 0.485 306 R N 1.881 122.380 120.500 -0.002 0.000 2.103 306 R HA -0.220 4.169 4.340 0.081 0.000 0.242 306 R C 2.005 178.294 176.300 -0.018 0.000 1.142 306 R CA 2.428 58.528 56.100 -0.001 0.000 0.960 306 R CB -0.205 30.094 30.300 -0.001 0.000 0.858 306 R HN 0.821 nan 8.270 nan 0.000 0.439 307 S N -0.535 115.138 115.700 -0.045 0.000 2.399 307 S HA -0.091 4.428 4.470 0.081 0.000 0.231 307 S C 2.020 176.607 174.600 -0.021 0.000 1.022 307 S CA 1.379 59.552 58.200 -0.044 0.000 0.983 307 S CB -0.381 62.776 63.200 -0.071 0.000 0.803 307 S HN 0.177 nan 8.310 nan 0.000 0.480 308 V N 2.383 122.290 119.914 -0.011 0.000 2.379 308 V HA -0.017 4.152 4.120 0.081 0.000 0.245 308 V C 3.131 179.229 176.094 0.007 0.000 1.044 308 V CA 1.417 63.719 62.300 0.002 0.000 1.036 308 V CB -1.457 30.374 31.823 0.013 0.000 0.664 308 V HN 0.647 nan 8.190 nan 0.000 0.453 309 A N -0.248 122.578 122.820 0.010 0.000 1.940 309 A HA -0.226 4.143 4.320 0.081 0.000 0.219 309 A C 2.211 179.800 177.584 0.008 0.000 1.176 309 A CA 2.031 54.076 52.037 0.014 0.000 0.631 309 A CB -0.427 18.585 19.000 0.019 0.000 0.814 309 A HN 0.419 nan 8.150 nan 0.000 0.446 310 M N -0.921 118.681 119.600 0.003 0.000 2.254 310 M HA -0.082 4.447 4.480 0.081 0.000 0.265 310 M C 2.235 178.535 176.300 -0.000 0.000 1.066 310 M CA 1.189 56.489 55.300 0.001 0.000 1.123 310 M CB -1.028 31.570 32.600 -0.004 0.000 1.388 310 M HN 0.580 nan 8.290 nan 0.000 0.425 311 Q N 1.429 121.228 119.800 -0.002 0.000 2.167 311 Q HA -0.129 4.260 4.340 0.081 0.000 0.202 311 Q C 1.347 177.348 176.000 0.001 0.000 0.970 311 Q CA 1.436 57.238 55.803 -0.001 0.000 0.855 311 Q CB 0.012 28.749 28.738 -0.003 0.000 0.911 311 Q HN 0.473 nan 8.270 nan 0.000 0.438 312 K N -1.065 119.337 120.400 0.004 0.000 2.426 312 K HA 0.101 4.469 4.320 0.081 0.000 0.193 312 K C 0.784 177.388 176.600 0.006 0.000 1.028 312 K CA 0.499 56.789 56.287 0.005 0.000 1.047 312 K CB 0.234 32.739 32.500 0.007 0.000 0.821 312 K HN 0.370 nan 8.250 nan 0.000 0.513 313 G N 2.029 110.832 108.800 0.006 0.000 2.198 313 G HA2 -0.259 3.750 3.960 0.081 0.000 0.257 313 G HA3 -0.259 3.750 3.960 0.081 0.000 0.257 313 G C -0.207 174.699 174.900 0.011 0.000 1.042 313 G CA -0.133 44.971 45.100 0.007 0.000 0.791 313 G HN 0.159 nan 8.290 nan 0.000 0.502 314 L N 1.528 122.759 121.223 0.013 0.000 2.276 314 L HA 0.416 4.805 4.340 0.081 0.000 0.286 314 L C -1.460 175.421 176.870 0.017 0.000 1.061 314 L CA -2.212 52.639 54.840 0.018 0.000 0.807 314 L CB 1.347 43.419 42.059 0.022 0.000 1.177 314 L HN -0.022 nan 8.230 nan 0.000 0.429 315 P HA 0.067 nan 4.420 nan 0.000 0.271 315 P C -0.587 176.719 177.300 0.010 0.000 1.216 315 P CA -0.258 62.849 63.100 0.013 0.000 0.776 315 P CB 1.195 32.903 31.700 0.014 0.000 0.881 316 V N 4.764 124.680 119.914 0.005 0.000 2.432 316 V HA -0.002 4.167 4.120 0.081 0.000 0.271 316 V C 1.712 177.794 176.094 -0.019 0.000 1.046 316 V CA -0.021 62.281 62.300 0.003 0.000 0.945 316 V CB 0.776 32.606 31.823 0.013 0.000 0.992 316 V HN 0.501 nan 8.190 nan 0.000 0.471 317 L N 5.136 126.336 121.223 -0.039 0.000 2.162 317 L HA 0.505 4.894 4.340 0.081 0.000 0.205 317 L C 0.910 177.727 176.870 -0.088 0.000 1.086 317 L CA 1.789 56.570 54.840 -0.099 0.000 0.778 317 L CB -0.189 41.765 42.059 -0.175 0.000 0.928 317 L HN 0.755 nan 8.230 nan 0.000 0.446 318 G N -2.028 106.755 108.800 -0.028 0.000 2.623 318 G HA2 0.536 4.545 3.960 0.081 0.000 0.290 318 G HA3 0.536 4.545 3.960 0.081 0.000 0.290 318 G C -2.067 172.906 174.900 0.123 0.000 1.437 318 G CA -0.317 44.803 45.100 0.033 0.000 0.798 318 G HN -0.129 nan 8.290 nan 0.000 0.488 319 V N 0.756 120.780 119.914 0.184 0.000 2.487 319 V HA 0.481 4.650 4.120 0.081 0.000 0.298 319 V C -0.568 175.702 176.094 0.293 0.000 1.028 319 V CA -0.753 61.672 62.300 0.209 0.000 0.860 319 V CB 1.491 33.395 31.823 0.134 0.000 0.991 319 V HN 0.723 nan 8.190 nan 0.000 0.427 320 F N 5.621 125.668 119.950 0.162 0.000 2.504 320 F HA 0.390 4.965 4.527 0.080 0.000 0.369 320 F C 1.160 176.927 175.800 -0.055 0.000 1.082 320 F CA 0.272 58.276 58.000 0.007 0.000 1.216 320 F CB 0.554 39.563 39.000 0.015 0.000 1.108 320 F HN 0.446 nan 8.300 nan 0.000 0.554 321 R N 2.326 122.291 120.500 -0.892 0.000 2.076 321 R HA 0.233 4.622 4.340 0.081 0.000 0.203 321 R C 0.184 176.032 176.300 -0.755 0.000 1.229 321 R CA 1.182 56.941 56.100 -0.569 0.000 1.094 321 R CB -0.470 29.643 30.300 -0.312 0.000 0.991 321 R HN 0.718 nan 8.270 nan 0.000 0.471 322 T N -2.217 111.775 114.554 -0.936 0.000 2.864 322 T HA 0.656 5.055 4.350 0.081 0.000 0.299 322 T C -1.094 173.401 174.700 -0.341 0.000 1.166 322 T CA -0.696 61.104 62.100 -0.500 0.000 1.007 322 T CB 2.238 70.946 68.868 -0.267 0.000 1.219 322 T HN 0.022 nan 8.240 nan 0.000 0.506 323 F N 0.548 120.418 119.950 -0.132 0.000 2.596 323 F HA 0.756 5.331 4.527 0.080 0.000 0.311 323 F C -1.431 174.370 175.800 0.003 0.000 1.116 323 F CA -0.652 57.347 58.000 -0.001 0.000 0.957 323 F CB 1.675 40.807 39.000 0.219 0.000 1.250 323 F HN 1.108 nan 8.300 nan 0.000 0.444 324 A N 3.843 126.167 122.820 -0.826 0.000 2.393 324 A HA 0.932 5.301 4.320 0.081 0.000 0.306 324 A C -1.692 175.357 177.584 -0.892 0.000 1.050 324 A CA -0.246 51.414 52.037 -0.628 0.000 0.724 324 A CB 1.269 20.078 19.000 -0.318 0.000 1.248 324 A HN 1.570 nan 8.150 nan 0.000 0.424 325 A N 1.808 124.321 122.820 -0.510 0.000 2.375 325 A HA 0.688 5.057 4.320 0.081 0.000 0.291 325 A C -0.363 177.155 177.584 -0.110 0.000 1.160 325 A CA -0.182 51.693 52.037 -0.269 0.000 0.747 325 A CB 0.688 19.652 19.000 -0.060 0.000 1.170 325 A HN 2.177 nan 8.150 nan 0.000 0.458 326 V N 0.224 120.088 119.914 -0.083 0.000 2.864 326 V HA 1.000 5.169 4.120 0.081 0.000 0.314 326 V C 0.334 176.421 176.094 -0.012 0.000 1.073 326 V CA -0.240 62.034 62.300 -0.043 0.000 0.956 326 V CB 1.512 33.304 31.823 -0.052 0.000 1.023 326 V HN 1.234 nan 8.190 nan 0.000 0.435 327 G N 1.058 109.858 108.800 0.001 0.000 2.389 327 G HA2 0.697 4.706 3.960 0.081 0.000 0.317 327 G HA3 0.697 4.706 3.960 0.081 0.000 0.317 327 G C -0.450 174.460 174.900 0.016 0.000 1.137 327 G CA -0.048 45.060 45.100 0.015 0.000 0.870 327 G HN 1.865 nan 8.290 nan 0.000 0.496 328 V N -0.986 118.942 119.914 0.024 0.000 3.167 328 V HA 0.644 4.813 4.120 0.081 0.000 0.310 328 V C -0.545 175.567 176.094 0.030 0.000 1.207 328 V CA -1.300 61.016 62.300 0.027 0.000 1.059 328 V CB 1.814 33.656 31.823 0.031 0.000 1.079 328 V HN 0.588 nan 8.190 nan 0.000 0.446 329 D N 1.793 122.212 120.400 0.031 0.000 2.451 329 D HA 0.218 4.907 4.640 0.081 0.000 0.254 329 D C -1.635 174.679 176.300 0.024 0.000 1.204 329 D CA -1.281 52.735 54.000 0.027 0.000 0.896 329 D CB 1.627 42.443 40.800 0.025 0.000 1.136 329 D HN 0.393 nan 8.370 nan 0.000 0.499 330 P HA -0.125 nan 4.420 nan 0.000 0.218 330 P C 0.889 178.192 177.300 0.004 0.000 1.148 330 P CA 1.505 64.618 63.100 0.021 0.000 0.822 330 P CB 0.113 31.827 31.700 0.024 0.000 0.784 331 A N -0.306 122.510 122.820 -0.006 0.000 2.067 331 A HA -0.071 4.297 4.320 0.081 0.000 0.219 331 A C 1.559 179.121 177.584 -0.036 0.000 1.158 331 A CA 1.123 53.143 52.037 -0.028 0.000 0.661 331 A CB -1.148 17.832 19.000 -0.033 0.000 0.801 331 A HN 0.388 nan 8.150 nan 0.000 0.452 332 I N -3.727 116.837 120.570 -0.010 0.000 2.979 332 I HA 0.287 4.506 4.170 0.081 0.000 0.337 332 I C 0.966 177.096 176.117 0.021 0.000 1.453 332 I CA -0.448 60.854 61.300 0.003 0.000 0.891 332 I CB 0.340 38.368 38.000 0.046 0.000 1.887 332 I HN 0.163 nan 8.210 nan 0.000 0.546 333 M N 0.392 120.004 119.600 0.020 0.000 2.260 333 M HA 0.106 4.635 4.480 0.081 0.000 0.261 333 M C 1.801 178.141 176.300 0.066 0.000 1.066 333 M CA 2.160 57.487 55.300 0.045 0.000 1.082 333 M CB -1.458 31.175 32.600 0.056 0.000 1.388 333 M HN 0.292 nan 8.290 nan 0.000 0.419 334 G N 1.708 110.549 108.800 0.068 0.000 2.501 334 G HA2 -0.096 3.912 3.960 0.081 0.000 0.220 334 G HA3 -0.096 3.912 3.960 0.081 0.000 0.220 334 G C 1.501 176.460 174.900 0.099 0.000 1.114 334 G CA 1.004 46.169 45.100 0.109 0.000 0.757 334 G HN 0.863 nan 8.290 nan 0.000 0.559 335 I N -1.370 119.236 120.570 0.060 0.000 3.444 335 I HA 0.235 4.454 4.170 0.081 0.000 0.287 335 I C 2.291 178.450 176.117 0.069 0.000 1.302 335 I CA 0.541 61.892 61.300 0.085 0.000 1.368 335 I CB -0.449 37.565 38.000 0.024 0.000 1.048 335 I HN -0.014 nan 8.210 nan 0.000 0.487 336 G N 2.832 111.666 108.800 0.057 0.000 2.649 336 G HA2 -0.246 3.763 3.960 0.081 0.000 0.220 336 G HA3 -0.246 3.763 3.960 0.081 0.000 0.220 336 G C -0.454 174.455 174.900 0.015 0.000 1.189 336 G CA 1.437 46.560 45.100 0.037 0.000 0.777 336 G HN 0.406 nan 8.290 nan 0.000 0.602 337 P HA 0.027 nan 4.420 nan 0.000 0.220 337 P C 2.017 179.284 177.300 -0.054 0.000 1.148 337 P CA 1.670 64.761 63.100 -0.015 0.000 0.803 337 P CB -0.147 31.542 31.700 -0.018 0.000 0.782 338 A N -0.979 121.804 122.820 -0.061 0.000 2.067 338 A HA -0.093 4.276 4.320 0.081 0.000 0.219 338 A C 2.086 179.627 177.584 -0.071 0.000 1.158 338 A CA 1.528 53.501 52.037 -0.108 0.000 0.661 338 A CB -1.258 17.667 19.000 -0.124 0.000 0.801 338 A HN 0.081 nan 8.150 nan 0.000 0.452 339 V N -1.349 118.542 119.914 -0.040 0.000 2.672 339 V HA 0.056 4.225 4.120 0.081 0.000 0.242 339 V C 2.821 178.884 176.094 -0.052 0.000 1.059 339 V CA 1.221 63.499 62.300 -0.038 0.000 1.081 339 V CB -0.657 31.154 31.823 -0.019 0.000 0.752 339 V HN 0.502 nan 8.190 nan 0.000 0.472 340 A N 0.189 122.975 122.820 -0.055 0.000 1.929 340 A HA -0.051 4.317 4.320 0.081 0.000 0.216 340 A C 2.144 179.681 177.584 -0.079 0.000 1.176 340 A CA 1.385 53.371 52.037 -0.084 0.000 0.628 340 A CB -0.431 18.514 19.000 -0.092 0.000 0.816 340 A HN 0.459 nan 8.150 nan 0.000 0.444 341 I N 0.001 120.543 120.570 -0.046 0.000 2.142 341 I HA -0.159 4.059 4.170 0.081 0.000 0.240 341 I C -0.587 175.510 176.117 -0.034 0.000 1.078 341 I CA 1.359 62.651 61.300 -0.014 0.000 1.343 341 I CB -1.104 36.916 38.000 0.033 0.000 1.046 341 I HN 0.187 nan 8.210 nan 0.000 0.405 342 P HA -0.191 nan 4.420 nan 0.000 0.216 342 P C 1.459 178.718 177.300 -0.068 0.000 1.150 342 P CA 1.870 64.937 63.100 -0.055 0.000 0.837 342 P CB -0.040 31.625 31.700 -0.057 0.000 0.786 343 A N 0.014 122.788 122.820 -0.076 0.000 1.877 343 A HA -0.129 4.240 4.320 0.081 0.000 0.216 343 A C 2.337 179.858 177.584 -0.105 0.000 1.186 343 A CA 2.244 54.229 52.037 -0.087 0.000 0.620 343 A CB -1.615 17.328 19.000 -0.095 0.000 0.822 343 A HN 0.199 nan 8.150 nan 0.000 0.443 344 A N -0.760 121.987 122.820 -0.122 0.000 1.930 344 A HA 0.065 4.434 4.320 0.081 0.000 0.217 344 A C 2.223 179.718 177.584 -0.149 0.000 1.175 344 A CA 1.680 53.630 52.037 -0.145 0.000 0.627 344 A CB -0.807 18.099 19.000 -0.157 0.000 0.815 344 A HN 0.368 nan 8.150 nan 0.000 0.443 345 V N 0.260 120.099 119.914 -0.125 0.000 2.307 345 V HA -0.255 3.914 4.120 0.081 0.000 0.245 345 V C 2.508 178.515 176.094 -0.146 0.000 1.045 345 V CA 2.315 64.529 62.300 -0.145 0.000 1.024 345 V CB -0.669 31.097 31.823 -0.096 0.000 0.651 345 V HN 0.700 nan 8.190 nan 0.000 0.449 346 K N 0.596 120.929 120.400 -0.111 0.000 2.044 346 K HA -0.239 4.130 4.320 0.081 0.000 0.210 346 K C 2.144 178.681 176.600 -0.106 0.000 1.049 346 K CA 1.882 58.110 56.287 -0.098 0.000 0.927 346 K CB -0.425 32.029 32.500 -0.077 0.000 0.713 346 K HN 0.418 nan 8.250 nan 0.000 0.443 347 A N 0.599 123.354 122.820 -0.108 0.000 2.019 347 A HA -0.070 4.298 4.320 0.081 0.000 0.219 347 A C 2.136 179.645 177.584 -0.125 0.000 1.164 347 A CA 1.776 53.751 52.037 -0.102 0.000 0.644 347 A CB -0.596 18.347 19.000 -0.096 0.000 0.805 347 A HN 0.500 nan 8.150 nan 0.000 0.449 348 A N -1.778 120.941 122.820 -0.169 0.000 2.238 348 A HA 0.414 4.783 4.320 0.081 0.000 0.208 348 A C 1.726 179.189 177.584 -0.203 0.000 1.177 348 A CA 1.133 53.044 52.037 -0.209 0.000 0.804 348 A CB -0.913 17.908 19.000 -0.298 0.000 0.823 348 A HN 1.883 nan 8.150 nan 0.000 0.482 349 G N -1.227 107.476 108.800 -0.162 0.000 2.160 349 G HA2 -0.202 3.806 3.960 0.081 0.000 0.244 349 G HA3 -0.202 3.806 3.960 0.081 0.000 0.244 349 G C -0.041 174.759 174.900 -0.167 0.000 1.022 349 G CA 0.557 45.574 45.100 -0.138 0.000 0.741 349 G HN 0.469 nan 8.290 nan 0.000 0.508 350 L N -0.937 120.162 121.223 -0.207 0.000 2.271 350 L HA 0.783 5.172 4.340 0.081 0.000 0.265 350 L C 0.143 176.926 176.870 -0.145 0.000 1.013 350 L CA -1.323 53.382 54.840 -0.225 0.000 0.820 350 L CB 1.344 43.171 42.059 -0.387 0.000 1.352 350 L HN -0.028 nan 8.230 nan 0.000 0.443 351 E N 0.248 120.380 120.200 -0.113 0.000 2.249 351 E HA 0.318 4.717 4.350 0.081 0.000 0.263 351 E C 0.764 177.336 176.600 -0.047 0.000 0.950 351 E CA -0.663 55.697 56.400 -0.068 0.000 0.827 351 E CB 2.072 31.745 29.700 -0.044 0.000 1.220 351 E HN 0.484 nan 8.360 nan 0.000 0.411 352 L N 0.616 121.831 121.223 -0.013 0.000 2.081 352 L HA -0.232 4.157 4.340 0.081 0.000 0.212 352 L C 1.407 178.323 176.870 0.077 0.000 1.080 352 L CA 1.207 56.075 54.840 0.047 0.000 0.754 352 L CB -0.249 41.833 42.059 0.038 0.000 0.893 352 L HN 0.415 nan 8.230 nan 0.000 0.433 353 D N -0.082 120.342 120.400 0.039 0.000 2.263 353 D HA -0.162 4.527 4.640 0.081 0.000 0.208 353 D C 1.601 177.932 176.300 0.051 0.000 0.971 353 D CA 0.959 54.987 54.000 0.048 0.000 0.867 353 D CB -0.170 40.645 40.800 0.024 0.000 0.929 353 D HN 0.339 nan 8.370 nan 0.000 0.492 354 D N -0.114 120.300 120.400 0.024 0.000 2.347 354 D HA -0.039 4.649 4.640 0.081 0.000 0.215 354 D C 0.611 176.953 176.300 0.069 0.000 0.976 354 D CA 0.165 54.188 54.000 0.039 0.000 0.884 354 D CB 0.535 41.311 40.800 -0.040 0.000 0.915 354 D HN 0.200 nan 8.370 nan 0.000 0.526 355 I N 2.013 122.588 120.570 0.008 0.000 2.396 355 I HA 0.007 4.226 4.170 0.081 0.000 0.289 355 I C 1.125 177.187 176.117 -0.091 0.000 1.056 355 I CA -0.034 61.201 61.300 -0.107 0.000 1.365 355 I CB 1.028 38.804 38.000 -0.374 0.000 1.407 355 I HN -0.205 nan 8.210 nan 0.000 0.509 356 D N 4.963 125.321 120.400 -0.070 0.000 2.305 356 D HA 0.104 4.793 4.640 0.081 0.000 0.206 356 D C 0.276 176.550 176.300 -0.043 0.000 0.974 356 D CA 0.824 54.810 54.000 -0.023 0.000 0.871 356 D CB 0.962 41.757 40.800 -0.007 0.000 0.947 356 D HN 0.242 nan 8.370 nan 0.000 0.516 357 L N -0.121 120.992 121.223 -0.183 0.000 2.513 357 L HA 0.371 4.760 4.340 0.081 0.000 0.261 357 L C -1.928 174.780 176.870 -0.269 0.000 0.945 357 L CA -0.576 54.210 54.840 -0.090 0.000 0.848 357 L CB 2.056 44.102 42.059 -0.023 0.000 1.334 357 L HN -0.315 nan 8.230 nan 0.000 0.407 358 F N 2.543 122.537 119.950 0.074 0.000 2.551 358 F HA 0.585 5.159 4.527 0.078 0.000 0.316 358 F C 0.076 175.935 175.800 0.099 0.000 1.089 358 F CA -0.580 57.470 58.000 0.083 0.000 0.915 358 F CB 2.232 41.269 39.000 0.063 0.000 1.186 358 F HN 0.277 nan 8.300 nan 0.000 0.456 359 E N 4.240 124.612 120.200 0.287 0.000 2.256 359 E HA 0.362 4.761 4.350 0.081 0.000 0.243 359 E C -0.807 175.934 176.600 0.235 0.000 0.925 359 E CA -0.119 56.414 56.400 0.222 0.000 0.748 359 E CB 1.451 31.242 29.700 0.151 0.000 1.206 359 E HN 0.510 nan 8.360 nan 0.000 0.428 360 I N 2.520 123.251 120.570 0.269 0.000 2.312 360 I HA 0.135 4.354 4.170 0.081 0.000 0.290 360 I C 0.573 176.838 176.117 0.246 0.000 1.008 360 I CA -0.837 60.608 61.300 0.242 0.000 1.226 360 I CB 0.896 39.006 38.000 0.184 0.000 1.371 360 I HN 0.148 nan 8.210 nan 0.000 0.468 361 N N 5.293 124.070 118.700 0.128 0.000 2.458 361 N HA -0.047 4.742 4.740 0.081 0.000 0.258 361 N C -0.195 175.332 175.510 0.028 0.000 1.219 361 N CA 0.395 53.447 53.050 0.003 0.000 0.902 361 N CB 0.569 38.979 38.487 -0.128 0.000 1.076 361 N HN 0.460 nan 8.380 nan 0.000 0.455 362 E N 2.602 122.730 120.200 -0.120 0.000 2.110 362 E HA 0.178 4.577 4.350 0.081 0.000 0.300 362 E C 0.487 176.976 176.600 -0.185 0.000 1.278 362 E CA -0.415 55.881 56.400 -0.173 0.000 1.365 362 E CB 0.078 29.561 29.700 -0.361 0.000 1.283 362 E HN 0.655 nan 8.360 nan 0.000 0.490 363 A N 2.131 124.863 122.820 -0.146 0.000 1.877 363 A HA -0.047 4.322 4.320 0.081 0.000 0.216 363 A C 0.355 177.566 177.584 -0.621 0.000 1.186 363 A CA 1.116 52.964 52.037 -0.316 0.000 0.620 363 A CB 0.100 19.042 19.000 -0.097 0.000 0.822 363 A HN 0.385 nan 8.150 nan 0.000 0.443 364 F N -3.887 116.111 119.950 0.082 0.000 2.581 364 F HA 0.572 5.152 4.527 0.087 0.000 0.311 364 F C 0.988 176.863 175.800 0.126 0.000 1.113 364 F CA -0.460 57.596 58.000 0.093 0.000 0.935 364 F CB 1.614 40.664 39.000 0.083 0.000 1.232 364 F HN 0.079 nan 8.300 nan 0.000 0.445 365 A N 1.220 124.203 122.820 0.273 0.000 1.940 365 A HA -0.186 4.183 4.320 0.081 0.000 0.219 365 A C 2.250 180.009 177.584 0.292 0.000 1.176 365 A CA 2.383 54.567 52.037 0.244 0.000 0.631 365 A CB -1.045 18.058 19.000 0.171 0.000 0.814 365 A HN 0.865 nan 8.150 nan 0.000 0.446 366 S N 0.929 116.788 115.700 0.266 0.000 2.369 366 S HA -0.377 4.142 4.470 0.081 0.000 0.225 366 S C 1.977 176.718 174.600 0.235 0.000 1.043 366 S CA 1.931 60.259 58.200 0.212 0.000 1.074 366 S CB -0.847 62.437 63.200 0.140 0.000 0.962 366 S HN 0.790 nan 8.310 nan 0.000 0.433 367 Q N 0.422 120.377 119.800 0.258 0.000 2.187 367 Q HA 0.169 4.558 4.340 0.081 0.000 0.199 367 Q C 1.781 177.921 176.000 0.233 0.000 0.957 367 Q CA 1.009 56.957 55.803 0.242 0.000 0.857 367 Q CB -1.011 27.860 28.738 0.221 0.000 0.929 367 Q HN 0.577 nan 8.270 nan 0.000 0.453 368 F N 1.190 121.212 119.950 0.119 0.000 2.102 368 F HA -0.151 4.431 4.527 0.092 0.000 0.298 368 F C 1.751 177.566 175.800 0.026 0.000 1.105 368 F CA 1.442 59.475 58.000 0.055 0.000 1.239 368 F CB -0.220 38.805 39.000 0.042 0.000 0.991 368 F HN -0.027 nan 8.300 nan 0.000 0.474 369 V N -0.095 119.921 119.914 0.170 0.000 2.295 369 V HA -0.318 3.851 4.120 0.081 0.000 0.246 369 V C 2.103 178.156 176.094 -0.069 0.000 1.049 369 V CA 2.179 64.502 62.300 0.037 0.000 1.024 369 V CB -1.253 30.668 31.823 0.163 0.000 0.648 369 V HN 0.586 nan 8.190 nan 0.000 0.447 370 Y N 0.618 120.869 120.300 -0.082 0.000 2.097 370 Y HA -0.330 4.269 4.550 0.080 0.000 0.282 370 Y C 2.587 178.344 175.900 -0.239 0.000 1.152 370 Y CA 1.946 59.955 58.100 -0.152 0.000 1.136 370 Y CB -0.864 37.493 38.460 -0.170 0.000 0.975 370 Y HN 0.250 nan 8.280 nan 0.000 0.498 371 C N 0.740 119.817 119.300 -0.371 0.000 2.429 371 C HA -0.141 4.368 4.460 0.081 0.000 0.277 371 C C 2.824 177.492 174.990 -0.537 0.000 1.262 371 C CA 1.409 60.134 59.018 -0.488 0.000 1.733 371 C CB -1.368 26.210 27.740 -0.269 0.000 2.010 371 C HN 0.613 nan 8.230 nan 0.000 0.483 372 R N 1.228 121.390 120.500 -0.564 0.000 2.083 372 R HA -0.143 4.246 4.340 0.081 0.000 0.237 372 R C 1.829 177.887 176.300 -0.402 0.000 1.137 372 R CA 2.018 57.795 56.100 -0.539 0.000 0.951 372 R CB -0.291 29.651 30.300 -0.597 0.000 0.851 372 R HN 0.506 nan 8.270 nan 0.000 0.434 373 N N 0.692 119.170 118.700 -0.369 0.000 2.171 373 N HA -0.149 4.640 4.740 0.081 0.000 0.184 373 N C 1.531 176.837 175.510 -0.339 0.000 1.021 373 N CA 1.188 54.066 53.050 -0.287 0.000 0.854 373 N CB -0.269 38.094 38.487 -0.206 0.000 0.994 373 N HN 0.112 nan 8.380 nan 0.000 0.426 374 K N 1.232 121.307 120.400 -0.542 0.000 2.063 374 K HA 0.055 4.423 4.320 0.081 0.000 0.208 374 K C 1.589 177.981 176.600 -0.346 0.000 1.048 374 K CA 1.049 57.014 56.287 -0.538 0.000 0.928 374 K CB -0.343 31.596 32.500 -0.935 0.000 0.713 374 K HN 0.165 nan 8.250 nan 0.000 0.442 375 L N -0.733 120.280 121.223 -0.349 0.000 2.554 375 L HA 0.180 4.569 4.340 0.081 0.000 0.226 375 L C 0.999 177.744 176.870 -0.209 0.000 1.137 375 L CA 0.375 55.061 54.840 -0.258 0.000 0.863 375 L CB -0.332 41.557 42.059 -0.284 0.000 0.985 375 L HN 0.546 nan 8.230 nan 0.000 0.451 376 G N 1.179 109.850 108.800 -0.215 0.000 2.249 376 G HA2 -0.282 3.727 3.960 0.081 0.000 0.273 376 G HA3 -0.282 3.727 3.960 0.081 0.000 0.273 376 G C 0.192 175.000 174.900 -0.153 0.000 1.036 376 G CA -0.061 44.944 45.100 -0.158 0.000 0.824 376 G HN 0.250 nan 8.290 nan 0.000 0.504 377 L N 0.002 121.088 121.223 -0.229 0.000 2.417 377 L HA 0.291 4.680 4.340 0.081 0.000 0.268 377 L C 0.823 177.603 176.870 -0.150 0.000 1.158 377 L CA -0.765 53.930 54.840 -0.242 0.000 0.819 377 L CB 0.539 42.291 42.059 -0.513 0.000 1.112 377 L HN 0.133 nan 8.230 nan 0.000 0.458 378 D N 3.527 123.890 120.400 -0.062 0.000 2.382 378 D HA 0.049 4.738 4.640 0.081 0.000 0.259 378 D C -1.643 174.649 176.300 -0.013 0.000 1.224 378 D CA -1.602 52.390 54.000 -0.013 0.000 0.894 378 D CB 1.458 42.284 40.800 0.044 0.000 1.127 378 D HN 0.205 nan 8.370 nan 0.000 0.487 379 P HA -0.111 nan 4.420 nan 0.000 0.219 379 P C 0.771 178.111 177.300 0.065 0.000 1.146 379 P CA 0.783 63.895 63.100 0.020 0.000 0.808 379 P CB 0.337 32.055 31.700 0.030 0.000 0.779 380 E N -0.452 119.783 120.200 0.059 0.000 2.478 380 E HA -0.057 4.342 4.350 0.081 0.000 0.198 380 E C 1.048 177.704 176.600 0.094 0.000 1.046 380 E CA 0.751 57.192 56.400 0.069 0.000 0.870 380 E CB -0.181 29.549 29.700 0.051 0.000 0.818 380 E HN 0.420 nan 8.360 nan 0.000 0.527 381 K N 0.259 120.736 120.400 0.128 0.000 2.399 381 K HA 0.287 4.656 4.320 0.081 0.000 0.204 381 K C 0.288 177.054 176.600 0.277 0.000 1.023 381 K CA 0.006 56.409 56.287 0.193 0.000 1.127 381 K CB 0.904 33.556 32.500 0.253 0.000 0.856 381 K HN -0.000 nan 8.250 nan 0.000 0.514 382 I N 1.736 122.437 120.570 0.218 0.000 2.406 382 I HA 0.145 4.364 4.170 0.081 0.000 0.290 382 I C -0.685 175.569 176.117 0.228 0.000 0.999 382 I CA -0.976 60.480 61.300 0.261 0.000 1.124 382 I CB 1.539 39.662 38.000 0.205 0.000 1.289 382 I HN 0.100 nan 8.210 nan 0.000 0.441 383 N N 3.386 122.216 118.700 0.216 0.000 2.688 383 N HA -0.142 4.646 4.740 0.081 0.000 0.258 383 N C 0.885 176.456 175.510 0.103 0.000 1.016 383 N CA 0.977 54.113 53.050 0.142 0.000 0.747 383 N CB -0.957 37.583 38.487 0.087 0.000 0.895 383 N HN 0.676 nan 8.380 nan 0.000 0.543 384 V N -3.108 116.866 119.914 0.100 0.000 2.970 384 V HA -0.021 4.147 4.120 0.081 0.000 0.260 384 V C 1.259 177.370 176.094 0.029 0.000 1.100 384 V CA 1.390 63.729 62.300 0.064 0.000 1.122 384 V CB 0.060 31.916 31.823 0.056 0.000 0.721 384 V HN 0.272 nan 8.190 nan 0.000 0.483 385 N N 1.446 120.173 118.700 0.045 0.000 2.273 385 N HA 0.437 5.226 4.740 0.081 0.000 0.231 385 N C 0.768 176.358 175.510 0.132 0.000 1.134 385 N CA 0.947 54.002 53.050 0.008 0.000 0.856 385 N CB 0.808 39.244 38.487 -0.084 0.000 1.068 385 N HN 0.844 nan 8.380 nan 0.000 0.510 386 G N -1.093 107.756 108.800 0.082 0.000 2.707 386 G HA2 0.157 4.166 3.960 0.081 0.000 0.686 386 G HA3 0.157 4.166 3.960 0.081 0.000 0.686 386 G C -0.226 174.686 174.900 0.021 0.000 1.315 386 G CA -0.588 44.537 45.100 0.042 0.000 0.832 386 G HN 0.473 nan 8.290 nan 0.000 0.573 387 G N -1.871 106.879 108.800 -0.083 0.000 3.086 387 G HA2 0.837 4.846 3.960 0.081 0.000 0.282 387 G HA3 0.837 4.846 3.960 0.081 0.000 0.282 387 G C 1.116 175.925 174.900 -0.152 0.000 1.343 387 G CA 1.005 46.037 45.100 -0.114 0.000 0.895 387 G HN 2.046 nan 8.290 nan 0.000 0.557 388 A N -0.606 122.120 122.820 -0.158 0.000 2.070 388 A HA 0.012 4.381 4.320 0.081 0.000 0.220 388 A C 2.294 179.793 177.584 -0.142 0.000 1.159 388 A CA 1.773 53.732 52.037 -0.130 0.000 0.656 388 A CB -0.525 18.385 19.000 -0.150 0.000 0.800 388 A HN 0.517 nan 8.150 nan 0.000 0.453 389 M N -1.084 118.398 119.600 -0.197 0.000 2.296 389 M HA -0.119 4.410 4.480 0.081 0.000 0.265 389 M C 2.259 178.380 176.300 -0.298 0.000 1.064 389 M CA 1.389 56.582 55.300 -0.178 0.000 1.109 389 M CB -0.156 32.348 32.600 -0.160 0.000 1.396 389 M HN 0.520 nan 8.290 nan 0.000 0.430 390 A N -0.020 122.533 122.820 -0.446 0.000 1.993 390 A HA 0.132 4.501 4.320 0.081 0.000 0.207 390 A C 1.762 179.214 177.584 -0.220 0.000 1.224 390 A CA 0.308 51.955 52.037 -0.651 0.000 0.749 390 A CB -0.155 18.451 19.000 -0.657 0.000 0.884 390 A HN 0.587 nan 8.150 nan 0.000 0.467 391 I N -4.881 115.600 120.570 -0.148 0.000 4.181 391 I HA 0.577 4.796 4.170 0.081 0.000 0.331 391 I C 0.803 176.882 176.117 -0.062 0.000 1.312 391 I CA 0.268 61.512 61.300 -0.094 0.000 1.146 391 I CB 0.461 38.386 38.000 -0.125 0.000 1.074 391 I HN 0.412 nan 8.210 nan 0.000 0.402 392 G N 1.799 110.570 108.800 -0.047 0.000 2.555 392 G HA2 -0.109 3.899 3.960 0.081 0.000 0.686 392 G HA3 -0.109 3.899 3.960 0.081 0.000 0.686 392 G C -1.220 173.722 174.900 0.070 0.000 1.275 392 G CA -0.257 44.848 45.100 0.008 0.000 0.871 392 G HN 0.685 nan 8.290 nan 0.000 0.603 393 H N 0.841 119.887 119.070 -0.041 0.000 2.538 393 H HA 0.559 5.161 4.556 0.077 0.000 0.239 393 H C -2.669 172.651 175.328 -0.013 0.000 1.401 393 H CA -1.982 54.046 56.048 -0.034 0.000 1.499 393 H CB 1.135 30.861 29.762 -0.060 0.000 1.624 393 H HN 0.409 nan 8.280 nan 0.000 0.524 394 P HA 0.050 nan 4.420 nan 0.000 0.274 394 P C 1.283 178.513 177.300 -0.118 0.000 1.291 394 P CA -0.120 62.940 63.100 -0.066 0.000 0.815 394 P CB 0.761 32.463 31.700 0.003 0.000 0.897 395 L N 2.712 123.762 121.223 -0.288 0.000 1.997 395 L HA -0.276 4.113 4.340 0.081 0.000 0.227 395 L C 2.599 179.455 176.870 -0.023 0.000 1.087 395 L CA 2.489 57.144 54.840 -0.308 0.000 0.797 395 L CB -1.704 40.221 42.059 -0.223 0.000 0.902 395 L HN 0.456 nan 8.230 nan 0.000 0.441 396 G N -1.118 107.673 108.800 -0.016 0.000 2.422 396 G HA2 -0.125 3.884 3.960 0.081 0.000 0.218 396 G HA3 -0.125 3.884 3.960 0.081 0.000 0.218 396 G C 1.714 176.638 174.900 0.039 0.000 1.140 396 G CA 0.760 45.872 45.100 0.020 0.000 0.775 396 G HN 0.513 nan 8.290 nan 0.000 0.545 397 A N 0.277 123.116 122.820 0.033 0.000 1.969 397 A HA 0.047 4.416 4.320 0.081 0.000 0.218 397 A C 2.486 180.114 177.584 0.073 0.000 1.169 397 A CA 2.213 54.274 52.037 0.040 0.000 0.635 397 A CB -0.801 18.215 19.000 0.027 0.000 0.810 397 A HN 0.262 nan 8.150 nan 0.000 0.445 398 T N -0.026 114.604 114.554 0.127 0.000 2.665 398 T HA -0.135 4.263 4.350 0.081 0.000 0.268 398 T C 1.945 176.709 174.700 0.107 0.000 1.035 398 T CA 1.766 63.952 62.100 0.143 0.000 1.151 398 T CB -0.651 68.371 68.868 0.257 0.000 0.862 398 T HN 0.595 nan 8.240 nan 0.000 0.438 399 G N 0.505 109.378 108.800 0.123 0.000 2.432 399 G HA2 0.028 4.037 3.960 0.081 0.000 0.219 399 G HA3 0.028 4.037 3.960 0.081 0.000 0.219 399 G C 1.706 176.671 174.900 0.109 0.000 1.135 399 G CA 0.923 46.101 45.100 0.129 0.000 0.767 399 G HN 0.597 nan 8.290 nan 0.000 0.550 400 A N 1.476 124.343 122.820 0.078 0.000 1.878 400 A HA 0.125 4.494 4.320 0.081 0.000 0.213 400 A C 2.336 179.942 177.584 0.037 0.000 1.192 400 A CA 1.716 53.785 52.037 0.054 0.000 0.619 400 A CB -0.305 18.718 19.000 0.037 0.000 0.837 400 A HN 0.403 nan 8.150 nan 0.000 0.446 401 R N -0.285 120.239 120.500 0.039 0.000 2.120 401 R HA -0.083 4.306 4.340 0.081 0.000 0.234 401 R C 1.676 177.992 176.300 0.026 0.000 1.123 401 R CA 2.102 58.219 56.100 0.029 0.000 0.975 401 R CB -1.819 28.494 30.300 0.021 0.000 0.866 401 R HN 0.344 nan 8.270 nan 0.000 0.446 402 C N 0.139 119.461 119.300 0.038 0.000 2.432 402 C HA 0.082 4.591 4.460 0.081 0.000 0.280 402 C C 2.600 177.589 174.990 -0.002 0.000 1.353 402 C CA 0.491 59.533 59.018 0.041 0.000 1.766 402 C CB -0.625 27.157 27.740 0.071 0.000 1.924 402 C HN 0.442 nan 8.230 nan 0.000 0.509 403 V N 1.328 121.214 119.914 -0.045 0.000 2.343 403 V HA -0.202 3.967 4.120 0.081 0.000 0.247 403 V C 2.685 178.665 176.094 -0.189 0.000 1.051 403 V CA 2.190 64.358 62.300 -0.220 0.000 1.036 403 V CB -1.176 30.505 31.823 -0.236 0.000 0.654 403 V HN 0.594 nan 8.190 nan 0.000 0.451 404 A N -0.121 122.660 122.820 -0.064 0.000 1.873 404 A HA -0.210 4.159 4.320 0.081 0.000 0.215 404 A C 2.416 180.071 177.584 0.119 0.000 1.186 404 A CA 2.469 54.526 52.037 0.033 0.000 0.616 404 A CB -1.010 18.033 19.000 0.071 0.000 0.823 404 A HN 0.487 nan 8.150 nan 0.000 0.442 405 T N 0.111 114.719 114.554 0.090 0.000 2.746 405 T HA -0.140 4.259 4.350 0.081 0.000 0.267 405 T C 1.864 176.623 174.700 0.099 0.000 1.039 405 T CA 1.554 63.741 62.100 0.145 0.000 1.142 405 T CB -0.391 68.562 68.868 0.143 0.000 0.866 405 T HN 0.336 nan 8.240 nan 0.000 0.444 406 L N 0.749 121.985 121.223 0.022 0.000 1.994 406 L HA 0.033 4.422 4.340 0.081 0.000 0.208 406 L C 2.227 179.058 176.870 -0.064 0.000 1.071 406 L CA 1.633 56.464 54.840 -0.016 0.000 0.745 406 L CB -0.512 41.513 42.059 -0.058 0.000 0.892 406 L HN 0.220 nan 8.230 nan 0.000 0.431 407 L N -1.273 119.854 121.223 -0.159 0.000 2.093 407 L HA -0.200 4.189 4.340 0.081 0.000 0.208 407 L C 2.644 179.382 176.870 -0.221 0.000 1.085 407 L CA 0.862 55.565 54.840 -0.229 0.000 0.755 407 L CB -0.927 40.922 42.059 -0.350 0.000 0.904 407 L HN 0.431 nan 8.230 nan 0.000 0.435 408 H N -0.712 118.320 119.070 -0.063 0.000 2.428 408 H HA -0.149 4.458 4.556 0.085 0.000 0.296 408 H C 2.113 177.428 175.328 -0.023 0.000 1.062 408 H CA 1.485 57.511 56.048 -0.037 0.000 1.350 408 H CB 0.269 30.020 29.762 -0.018 0.000 1.403 408 H HN 0.308 nan 8.280 nan 0.000 0.533 409 E N 1.015 121.266 120.200 0.086 0.000 2.072 409 E HA -0.107 4.292 4.350 0.081 0.000 0.191 409 E C 2.317 178.919 176.600 0.004 0.000 0.985 409 E CA 0.868 57.291 56.400 0.039 0.000 0.801 409 E CB -0.125 29.598 29.700 0.038 0.000 0.750 409 E HN 0.321 nan 8.360 nan 0.000 0.452 410 M N 0.278 119.866 119.600 -0.020 0.000 2.149 410 M HA -0.169 4.360 4.480 0.081 0.000 0.261 410 M C 2.367 178.641 176.300 -0.044 0.000 1.064 410 M CA 1.674 56.950 55.300 -0.040 0.000 1.102 410 M CB -0.289 32.275 32.600 -0.059 0.000 1.369 410 M HN 0.022 nan 8.290 nan 0.000 0.408 411 K N 0.731 121.102 120.400 -0.047 0.000 2.009 411 K HA -0.179 4.190 4.320 0.081 0.000 0.210 411 K C 2.045 178.638 176.600 -0.011 0.000 1.049 411 K CA 1.587 57.852 56.287 -0.037 0.000 0.929 411 K CB -0.061 32.417 32.500 -0.037 0.000 0.714 411 K HN 0.263 nan 8.250 nan 0.000 0.440 412 R N 0.085 120.589 120.500 0.007 0.000 2.120 412 R HA -0.057 4.332 4.340 0.081 0.000 0.234 412 R C 2.356 178.653 176.300 -0.006 0.000 1.123 412 R CA 1.291 57.395 56.100 0.006 0.000 0.975 412 R CB -0.111 30.195 30.300 0.011 0.000 0.866 412 R HN 0.219 nan 8.270 nan 0.000 0.446 413 R N 0.107 120.600 120.500 -0.011 0.000 2.276 413 R HA 0.059 4.447 4.340 0.081 0.000 0.203 413 R C 0.794 177.082 176.300 -0.020 0.000 1.017 413 R CA 0.477 56.569 56.100 -0.014 0.000 1.010 413 R CB 0.258 30.550 30.300 -0.013 0.000 0.900 413 R HN 0.314 nan 8.270 nan 0.000 0.469 414 G N 1.081 109.865 108.800 -0.025 0.000 2.760 414 G HA2 -0.304 3.705 3.960 0.081 0.000 0.246 414 G HA3 -0.304 3.705 3.960 0.081 0.000 0.246 414 G C 0.092 174.965 174.900 -0.045 0.000 1.359 414 G CA -0.192 44.890 45.100 -0.030 0.000 0.861 414 G HN 0.168 nan 8.290 nan 0.000 0.541 415 K N -0.390 119.981 120.400 -0.047 0.000 2.211 415 K HA -0.091 4.278 4.320 0.081 0.000 0.204 415 K C 1.786 178.341 176.600 -0.076 0.000 1.047 415 K CA 1.453 57.700 56.287 -0.066 0.000 0.935 415 K CB -0.122 32.345 32.500 -0.055 0.000 0.728 415 K HN 0.445 nan 8.250 nan 0.000 0.452 416 D N 0.390 120.758 120.400 -0.053 0.000 2.218 416 D HA -0.118 4.571 4.640 0.081 0.000 0.204 416 D C 0.341 176.608 176.300 -0.055 0.000 0.976 416 D CA 0.664 54.637 54.000 -0.045 0.000 0.853 416 D CB -0.056 40.729 40.800 -0.024 0.000 0.939 416 D HN 0.095 nan 8.370 nan 0.000 0.481 417 C N 1.939 121.202 119.300 -0.062 0.000 2.484 417 C HA 0.293 4.802 4.460 0.081 0.000 0.494 417 C C 1.867 176.787 174.990 -0.117 0.000 1.052 417 C CA -0.675 58.304 59.018 -0.064 0.000 1.307 417 C CB -1.678 26.036 27.740 -0.044 0.000 1.464 417 C HN 0.182 nan 8.230 nan 0.000 0.564 418 R N 1.356 121.745 120.500 -0.185 0.000 2.112 418 R HA 0.176 4.565 4.340 0.081 0.000 0.216 418 R C -0.388 175.586 176.300 -0.542 0.000 1.080 418 R CA 1.008 56.863 56.100 -0.408 0.000 0.996 418 R CB 0.198 30.158 30.300 -0.568 0.000 0.902 418 R HN 0.497 nan 8.270 nan 0.000 0.449 419 F N -0.488 119.425 119.950 -0.061 0.000 2.520 419 F HA 0.607 5.182 4.527 0.080 0.000 0.322 419 F C 0.423 176.144 175.800 -0.130 0.000 1.103 419 F CA -0.848 57.103 58.000 -0.082 0.000 0.926 419 F CB 2.220 41.160 39.000 -0.100 0.000 1.154 419 F HN 0.006 nan 8.300 nan 0.000 0.453 420 G N 1.256 110.123 108.800 0.111 0.000 2.619 420 G HA2 0.668 4.677 3.960 0.081 0.000 0.296 420 G HA3 0.668 4.677 3.960 0.081 0.000 0.296 420 G C -2.147 172.763 174.900 0.016 0.000 1.334 420 G CA -0.865 44.218 45.100 -0.028 0.000 0.934 420 G HN 0.476 nan 8.290 nan 0.000 0.476 421 V N 0.556 120.409 119.914 -0.102 0.000 2.656 421 V HA 0.540 4.709 4.120 0.081 0.000 0.307 421 V C -0.374 175.835 176.094 0.192 0.000 1.051 421 V CA -0.671 61.657 62.300 0.046 0.000 0.893 421 V CB 1.900 33.709 31.823 -0.022 0.000 0.999 421 V HN 0.583 nan 8.190 nan 0.000 0.426 422 V N 3.683 123.770 119.914 0.288 0.000 2.435 422 V HA 0.759 4.927 4.120 0.081 0.000 0.290 422 V C 0.029 176.265 176.094 0.236 0.000 1.030 422 V CA -0.034 62.429 62.300 0.271 0.000 0.881 422 V CB 1.698 33.715 31.823 0.323 0.000 0.983 422 V HN 0.905 nan 8.190 nan 0.000 0.445 423 S N 5.840 121.660 115.700 0.199 0.000 2.556 423 S HA 0.915 5.434 4.470 0.081 0.000 0.271 423 S C -1.169 173.506 174.600 0.124 0.000 1.135 423 S CA -0.710 57.580 58.200 0.150 0.000 0.858 423 S CB 1.753 65.029 63.200 0.127 0.000 1.114 423 S HN 0.847 nan 8.310 nan 0.000 0.468 424 M N 2.187 121.848 119.600 0.101 0.000 2.534 424 M HA 0.496 5.025 4.480 0.081 0.000 0.280 424 M C -0.511 175.839 176.300 0.083 0.000 1.217 424 M CA -0.864 54.488 55.300 0.086 0.000 0.893 424 M CB -0.081 32.564 32.600 0.075 0.000 1.730 424 M HN 0.830 nan 8.290 nan 0.000 0.483 425 C N 1.255 120.609 119.300 0.090 0.000 2.649 425 C HA 0.857 5.366 4.460 0.081 0.000 0.377 425 C C 0.248 175.308 174.990 0.116 0.000 1.321 425 C CA -0.530 58.549 59.018 0.101 0.000 2.368 425 C CB -0.269 27.547 27.740 0.126 0.000 2.597 425 C HN 0.784 nan 8.230 nan 0.000 0.678 426 I N 1.419 122.056 120.570 0.111 0.000 2.534 426 I HA 0.469 4.688 4.170 0.081 0.000 0.288 426 I C 0.924 177.108 176.117 0.111 0.000 1.077 426 I CA -0.233 61.137 61.300 0.117 0.000 1.051 426 I CB 1.522 39.582 38.000 0.101 0.000 1.234 426 I HN 1.065 nan 8.210 nan 0.000 0.425 427 G N 2.899 111.774 108.800 0.124 0.000 2.474 427 G HA2 0.328 4.337 3.960 0.081 0.000 0.233 427 G HA3 0.328 4.337 3.960 0.081 0.000 0.233 427 G C 0.895 175.850 174.900 0.091 0.000 1.278 427 G CA 0.892 46.059 45.100 0.111 0.000 0.861 427 G HN 1.150 nan 8.290 nan 0.000 0.567 428 T N -2.654 111.947 114.554 0.079 0.000 6.412 428 T HA -0.022 4.376 4.350 0.081 0.000 0.279 428 T C 1.655 176.389 174.700 0.056 0.000 2.177 428 T CA 1.416 63.557 62.100 0.068 0.000 3.599 428 T CB -1.706 67.209 68.868 0.078 0.000 1.259 428 T HN 2.966 nan 8.240 nan 0.000 1.146 429 G N 0.729 109.563 108.800 0.057 0.000 2.970 429 G HA2 0.207 4.216 3.960 0.081 0.000 0.249 429 G HA3 0.207 4.216 3.960 0.081 0.000 0.249 429 G C -0.477 174.450 174.900 0.046 0.000 1.113 429 G CA 0.004 45.133 45.100 0.048 0.000 1.119 429 G HN 0.999 nan 8.290 nan 0.000 0.552 430 M N -0.648 118.984 119.600 0.053 0.000 2.664 430 M HA 0.730 5.258 4.480 0.081 0.000 0.279 430 M C 0.283 176.608 176.300 0.043 0.000 1.275 430 M CA -0.350 54.976 55.300 0.043 0.000 0.829 430 M CB 2.562 35.192 32.600 0.050 0.000 1.727 430 M HN 0.721 nan 8.290 nan 0.000 0.459 431 G N 0.324 109.136 108.800 0.019 0.000 2.571 431 G HA2 0.877 4.886 3.960 0.081 0.000 0.304 431 G HA3 0.877 4.886 3.960 0.081 0.000 0.304 431 G C -2.067 172.815 174.900 -0.029 0.000 1.314 431 G CA -0.578 44.529 45.100 0.012 0.000 0.975 431 G HN 0.843 nan 8.290 nan 0.000 0.485 432 A N -0.218 122.592 122.820 -0.017 0.000 2.454 432 A HA 1.034 5.403 4.320 0.081 0.000 0.302 432 A C -0.308 177.237 177.584 -0.064 0.000 1.079 432 A CA -0.178 51.797 52.037 -0.104 0.000 0.731 432 A CB 1.923 20.957 19.000 0.056 0.000 1.299 432 A HN 2.297 nan 8.150 nan 0.000 0.413 433 A N 0.032 122.740 122.820 -0.187 0.000 2.574 433 A HA 0.897 5.266 4.320 0.081 0.000 0.297 433 A C -0.594 176.970 177.584 -0.033 0.000 1.062 433 A CA 0.122 52.136 52.037 -0.038 0.000 0.686 433 A CB 1.264 20.238 19.000 -0.043 0.000 1.285 433 A HN 2.520 nan 8.150 nan 0.000 0.403 434 A N 0.890 123.771 122.820 0.102 0.000 2.414 434 A HA 0.736 5.105 4.320 0.081 0.000 0.306 434 A C -0.989 176.470 177.584 -0.207 0.000 1.054 434 A CA -0.498 51.526 52.037 -0.021 0.000 0.724 434 A CB 1.440 20.505 19.000 0.108 0.000 1.267 434 A HN 1.404 nan 8.150 nan 0.000 0.418 435 V N 2.312 121.964 119.914 -0.437 0.000 2.394 435 V HA 0.542 4.710 4.120 0.081 0.000 0.282 435 V C -0.865 174.875 176.094 -0.589 0.000 1.031 435 V CA -0.013 62.075 62.300 -0.354 0.000 0.881 435 V CB 0.609 32.247 31.823 -0.307 0.000 0.982 435 V HN 0.698 nan 8.190 nan 0.000 0.451 436 F N 2.288 122.209 119.950 -0.048 0.000 2.538 436 F HA 0.581 5.158 4.527 0.085 0.000 0.325 436 F C 0.255 176.107 175.800 0.088 0.000 1.066 436 F CA -0.707 57.290 58.000 -0.005 0.000 0.946 436 F CB 1.830 40.837 39.000 0.011 0.000 1.199 436 F HN 0.434 nan 8.300 nan 0.000 0.473 437 E N 1.685 122.036 120.200 0.251 0.000 2.195 437 E HA 0.335 4.734 4.350 0.081 0.000 0.271 437 E C -0.629 175.974 176.600 0.004 0.000 0.923 437 E CA -1.018 55.431 56.400 0.081 0.000 0.790 437 E CB 1.414 31.150 29.700 0.061 0.000 1.155 437 E HN 0.579 nan 8.360 nan 0.000 0.402 438 R N 2.344 122.776 120.500 -0.114 0.000 2.489 438 R HA 0.168 4.557 4.340 0.081 0.000 0.287 438 R C -0.041 176.215 176.300 -0.074 0.000 1.053 438 R CA 0.260 56.303 56.100 -0.094 0.000 1.036 438 R CB 0.391 30.613 30.300 -0.130 0.000 0.966 438 R HN 0.608 nan 8.270 nan 0.000 0.432 439 G N 1.992 110.761 108.800 -0.052 0.000 2.503 439 G HA2 0.005 4.014 3.960 0.081 0.000 0.257 439 G HA3 0.005 4.014 3.960 0.081 0.000 0.257 439 G C -0.104 174.772 174.900 -0.040 0.000 1.214 439 G CA -0.571 44.509 45.100 -0.034 0.000 0.839 439 G HN 0.741 nan 8.290 nan 0.000 0.559 440 D N 0.460 120.844 120.400 -0.027 0.000 2.340 440 D HA 0.150 4.838 4.640 0.081 0.000 0.220 440 D C 1.969 178.259 176.300 -0.017 0.000 1.039 440 D CA 1.053 55.038 54.000 -0.025 0.000 0.866 440 D CB 0.206 40.995 40.800 -0.018 0.000 0.913 440 D HN 0.755 nan 8.370 nan 0.000 0.523 441 G N 1.180 109.971 108.800 -0.015 0.000 2.634 441 G HA2 -0.400 3.609 3.960 0.081 0.000 0.309 441 G HA3 -0.400 3.609 3.960 0.081 0.000 0.309 441 G C 1.389 176.289 174.900 -0.001 0.000 1.265 441 G CA 1.438 46.533 45.100 -0.008 0.000 0.998 441 G HN 0.503 nan 8.290 nan 0.000 0.551 442 V N -1.443 118.472 119.914 0.002 0.000 3.026 442 V HA 0.014 4.183 4.120 0.081 0.000 0.265 442 V C 2.073 178.168 176.094 0.002 0.000 1.121 442 V CA 2.861 65.164 62.300 0.004 0.000 1.142 442 V CB -0.572 31.255 31.823 0.006 0.000 0.730 442 V HN 0.529 nan 8.190 nan 0.000 0.503 443 D N 1.281 121.680 120.400 -0.002 0.000 2.263 443 D HA -0.118 4.571 4.640 0.081 0.000 0.208 443 D C 2.009 178.309 176.300 -0.000 0.000 0.971 443 D CA 1.678 55.676 54.000 -0.002 0.000 0.867 443 D CB -0.074 40.722 40.800 -0.007 0.000 0.929 443 D HN 0.724 nan 8.370 nan 0.000 0.492 444 E N -0.451 119.750 120.200 0.001 0.000 2.474 444 E HA 0.149 4.548 4.350 0.081 0.000 0.195 444 E C 0.472 177.074 176.600 0.004 0.000 1.039 444 E CA -0.185 56.217 56.400 0.003 0.000 0.881 444 E CB 0.639 30.341 29.700 0.005 0.000 0.970 444 E HN 0.219 nan 8.360 nan 0.000 0.486 445 L N 0.508 121.734 121.223 0.004 0.000 2.468 445 L HA 0.269 4.658 4.340 0.081 0.000 0.254 445 L C 1.624 178.496 176.870 0.004 0.000 1.171 445 L CA -0.397 54.445 54.840 0.005 0.000 0.809 445 L CB 0.498 42.560 42.059 0.006 0.000 1.155 445 L HN -0.074 nan 8.230 nan 0.000 0.473 446 R N 0.843 121.346 120.500 0.004 0.000 2.120 446 R HA -0.141 4.248 4.340 0.081 0.000 0.234 446 R C 1.066 177.368 176.300 0.003 0.000 1.123 446 R CA 1.525 57.627 56.100 0.003 0.000 0.975 446 R CB -0.344 29.958 30.300 0.003 0.000 0.866 446 R HN 0.687 nan 8.270 nan 0.000 0.446 447 N N 0.288 118.990 118.700 0.004 0.000 2.276 447 N HA 0.087 4.876 4.740 0.081 0.000 0.212 447 N C 0.021 175.533 175.510 0.003 0.000 1.127 447 N CA 0.120 53.172 53.050 0.003 0.000 0.834 447 N CB 0.178 38.668 38.487 0.004 0.000 1.014 447 N HN 0.050 nan 8.380 nan 0.000 0.491 448 A N 0.000 122.822 122.820 0.003 0.000 2.254 448 A HA 0.000 4.369 4.320 0.081 0.000 0.244 448 A CA 0.000 52.038 52.037 0.002 0.000 0.836 448 A CB 0.000 19.001 19.000 0.002 0.000 0.831 448 A HN 0.000 nan 8.150 nan 0.000 0.486