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 3lbf_1_C DATA FIRST_RESID 2 DATA SEQUENCE VSRRVQALLD QLRAQGIQDE QVLNALAAVP REKFVDEAFE QKAWDNIALP DATA SEQUENCE IGQGQTISQP YMVARMTELL ELTPQSRVLE IGTGSGYQTA ILAHLVQHVC DATA SEQUENCE SVERIKGLQW QARRRLKNLD LHNVSTRHGD GWQGWQARAP FDAIIVTAAP DATA SEQUENCE PEIPTALMTQ LDEGGILVLP VGEEHQYLKR VRRRGGEFII DTVEAVRFVP DATA SEQUENCE LVKGELA 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.041 176.094 -0.088 0.000 1.182 2 V CA 0.000 62.260 62.300 -0.067 0.000 1.235 2 V CB 0.000 31.789 31.823 -0.057 0.000 1.184 3 S N -0.003 115.615 115.700 -0.136 0.000 2.690 3 S HA 0.683 5.152 4.470 -0.001 0.000 0.291 3 S C 1.332 175.829 174.600 -0.170 0.000 1.138 3 S CA 1.143 59.241 58.200 -0.170 0.000 1.013 3 S CB 1.877 64.918 63.200 -0.264 0.000 1.053 3 S HN 1.519 nan 8.310 nan 0.000 0.539 4 R N 1.322 121.730 120.500 -0.152 0.000 2.055 4 R HA 0.088 4.428 4.340 -0.001 0.000 0.228 4 R C 2.703 178.918 176.300 -0.140 0.000 1.143 4 R CA 2.187 58.217 56.100 -0.117 0.000 0.945 4 R CB -2.165 28.086 30.300 -0.082 0.000 0.841 4 R HN 0.940 nan 8.270 nan 0.000 0.429 5 R N 0.528 120.909 120.500 -0.198 0.000 2.120 5 R HA 0.060 4.400 4.340 -0.001 0.000 0.234 5 R C 2.626 178.776 176.300 -0.251 0.000 1.123 5 R CA 1.711 57.693 56.100 -0.197 0.000 0.975 5 R CB -1.478 28.675 30.300 -0.245 0.000 0.866 5 R HN 0.410 nan 8.270 nan 0.000 0.446 6 V N 0.450 120.091 119.914 -0.455 0.000 2.283 6 V HA -0.245 3.874 4.120 -0.001 0.000 0.243 6 V C 2.713 178.731 176.094 -0.128 0.000 1.039 6 V CA 1.966 64.013 62.300 -0.422 0.000 1.016 6 V CB -0.374 31.099 31.823 -0.583 0.000 0.650 6 V HN 0.578 nan 8.190 nan 0.000 0.449 7 Q N 0.604 120.332 119.800 -0.120 0.000 2.170 7 Q HA -0.121 4.218 4.340 -0.001 0.000 0.203 7 Q C 2.083 178.072 176.000 -0.019 0.000 0.976 7 Q CA 2.070 57.841 55.803 -0.053 0.000 0.858 7 Q CB -0.652 28.054 28.738 -0.055 0.000 0.907 7 Q HN 0.603 nan 8.270 nan 0.000 0.433 8 A N 0.055 122.861 122.820 -0.023 0.000 1.877 8 A HA -0.144 4.175 4.320 -0.001 0.000 0.216 8 A C 2.001 179.610 177.584 0.041 0.000 1.186 8 A CA 1.467 53.508 52.037 0.006 0.000 0.620 8 A CB -0.916 18.086 19.000 0.003 0.000 0.822 8 A HN 0.459 nan 8.150 nan 0.000 0.443 9 L N 0.137 121.405 121.223 0.074 0.000 2.012 9 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 9 L C 2.541 179.479 176.870 0.113 0.000 1.073 9 L CA 2.083 57.002 54.840 0.131 0.000 0.748 9 L CB -0.761 41.451 42.059 0.255 0.000 0.891 9 L HN 0.244 nan 8.230 nan 0.000 0.431 10 L N -0.774 120.505 121.223 0.094 0.000 1.989 10 L HA -0.229 4.110 4.340 -0.001 0.000 0.211 10 L C 2.548 179.455 176.870 0.062 0.000 1.071 10 L CA 1.840 56.727 54.840 0.078 0.000 0.749 10 L CB -2.002 40.089 42.059 0.052 0.000 0.890 10 L HN 0.429 nan 8.230 nan 0.000 0.431 11 D N -0.924 119.502 120.400 0.042 0.000 2.116 11 D HA -0.232 4.407 4.640 -0.001 0.000 0.193 11 D C 2.364 178.686 176.300 0.038 0.000 0.998 11 D CA 1.547 55.566 54.000 0.032 0.000 0.836 11 D CB -0.335 40.476 40.800 0.019 0.000 0.951 11 D HN 0.548 nan 8.370 nan 0.000 0.449 12 Q N -0.619 119.208 119.800 0.045 0.000 2.170 12 Q HA -0.122 4.217 4.340 -0.001 0.000 0.203 12 Q C 2.066 178.098 176.000 0.053 0.000 0.976 12 Q CA 0.632 56.458 55.803 0.038 0.000 0.858 12 Q CB -0.003 28.762 28.738 0.044 0.000 0.907 12 Q HN 0.208 nan 8.270 nan 0.000 0.433 13 L N 0.224 121.505 121.223 0.096 0.000 2.072 13 L HA -0.126 4.214 4.340 -0.001 0.000 0.205 13 L C 2.189 179.137 176.870 0.131 0.000 1.079 13 L CA 1.616 56.551 54.840 0.159 0.000 0.752 13 L CB -0.434 41.729 42.059 0.173 0.000 0.906 13 L HN 0.070 nan 8.230 nan 0.000 0.436 14 R N -0.689 119.861 120.500 0.084 0.000 2.105 14 R HA -0.146 4.193 4.340 -0.001 0.000 0.239 14 R C 2.194 178.522 176.300 0.047 0.000 1.135 14 R CA 1.283 57.421 56.100 0.063 0.000 0.967 14 R CB -0.636 29.690 30.300 0.043 0.000 0.861 14 R HN 0.372 nan 8.270 nan 0.000 0.442 15 A N 0.896 123.734 122.820 0.031 0.000 2.019 15 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 15 A C 1.794 179.370 177.584 -0.014 0.000 1.164 15 A CA 1.143 53.184 52.037 0.006 0.000 0.644 15 A CB -0.157 18.840 19.000 -0.004 0.000 0.805 15 A HN 0.325 nan 8.150 nan 0.000 0.449 16 Q N -2.007 117.783 119.800 -0.017 0.000 2.360 16 Q HA 0.254 4.593 4.340 -0.001 0.000 0.202 16 Q C 0.886 176.910 176.000 0.040 0.000 0.915 16 Q CA 0.417 56.160 55.803 -0.101 0.000 0.943 16 Q CB 0.403 28.916 28.738 -0.375 0.000 1.064 16 Q HN 0.864 nan 8.270 nan 0.000 0.511 17 G N 0.871 109.730 108.800 0.098 0.000 2.154 17 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.186 17 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.186 17 G C 0.004 174.987 174.900 0.138 0.000 1.000 17 G CA -0.621 44.547 45.100 0.113 0.000 0.664 17 G HN 0.192 nan 8.290 nan 0.000 0.513 18 I N 1.718 122.385 120.570 0.162 0.000 2.505 18 I HA 0.162 4.331 4.170 -0.001 0.000 0.287 18 I C 1.383 177.538 176.117 0.064 0.000 1.104 18 I CA 0.513 61.878 61.300 0.108 0.000 1.387 18 I CB 0.747 38.813 38.000 0.109 0.000 1.404 18 I HN 0.345 nan 8.210 nan 0.000 0.528 19 Q N 2.713 122.538 119.800 0.043 0.000 2.394 19 Q HA 0.048 4.387 4.340 -0.001 0.000 0.218 19 Q C 0.172 176.184 176.000 0.020 0.000 0.907 19 Q CA 0.012 55.833 55.803 0.030 0.000 0.919 19 Q CB 0.644 29.398 28.738 0.027 0.000 1.051 19 Q HN 0.546 nan 8.270 nan 0.000 0.538 20 D N 1.822 122.230 120.400 0.014 0.000 2.359 20 D HA -0.019 4.620 4.640 -0.001 0.000 0.250 20 D C 0.577 176.880 176.300 0.005 0.000 1.264 20 D CA 0.247 54.250 54.000 0.005 0.000 0.911 20 D CB 1.133 41.931 40.800 -0.003 0.000 1.056 20 D HN 0.026 nan 8.370 nan 0.000 0.499 21 E N 2.952 123.155 120.200 0.006 0.000 2.268 21 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 21 E C 1.999 178.599 176.600 -0.001 0.000 0.995 21 E CA 1.693 58.096 56.400 0.005 0.000 0.836 21 E CB 0.027 29.730 29.700 0.005 0.000 0.763 21 E HN 0.614 nan 8.360 nan 0.000 0.491 22 Q N -0.155 119.644 119.800 -0.003 0.000 2.079 22 Q HA -0.051 4.288 4.340 -0.001 0.000 0.200 22 Q C 2.426 178.418 176.000 -0.013 0.000 0.974 22 Q CA 1.678 57.477 55.803 -0.006 0.000 0.840 22 Q CB -0.993 27.744 28.738 -0.002 0.000 0.898 22 Q HN 0.247 nan 8.270 nan 0.000 0.430 23 V N 0.885 120.790 119.914 -0.014 0.000 2.332 23 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 23 V C 2.560 178.640 176.094 -0.023 0.000 1.055 23 V CA 1.857 64.142 62.300 -0.025 0.000 1.038 23 V CB -0.565 31.241 31.823 -0.029 0.000 0.651 23 V HN 0.632 nan 8.190 nan 0.000 0.450 24 L N 0.091 121.309 121.223 -0.007 0.000 2.141 24 L HA -0.136 4.203 4.340 -0.001 0.000 0.209 24 L C 2.441 179.309 176.870 -0.002 0.000 1.094 24 L CA 1.215 56.060 54.840 0.008 0.000 0.763 24 L CB -0.703 41.369 42.059 0.020 0.000 0.908 24 L HN 0.386 nan 8.230 nan 0.000 0.437 25 N N 0.482 119.171 118.700 -0.019 0.000 2.120 25 N HA -0.144 4.595 4.740 -0.001 0.000 0.188 25 N C 1.913 177.373 175.510 -0.083 0.000 1.024 25 N CA 1.578 54.606 53.050 -0.038 0.000 0.852 25 N CB -0.332 38.135 38.487 -0.032 0.000 1.003 25 N HN 0.301 nan 8.380 nan 0.000 0.424 26 A N 1.252 124.017 122.820 -0.091 0.000 1.902 26 A HA -0.049 4.271 4.320 -0.001 0.000 0.217 26 A C 2.337 179.824 177.584 -0.163 0.000 1.181 26 A CA 0.866 52.804 52.037 -0.166 0.000 0.623 26 A CB -0.807 18.154 19.000 -0.064 0.000 0.818 26 A HN 0.281 nan 8.150 nan 0.000 0.443 27 L N -0.574 120.601 121.223 -0.080 0.000 2.046 27 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 27 L C 2.753 179.680 176.870 0.095 0.000 1.077 27 L CA 1.551 56.373 54.840 -0.030 0.000 0.747 27 L CB -0.305 41.765 42.059 0.019 0.000 0.896 27 L HN 0.375 nan 8.230 nan 0.000 0.432 28 A N -0.529 122.338 122.820 0.078 0.000 2.019 28 A HA -0.087 4.232 4.320 -0.001 0.000 0.219 28 A C 2.236 179.864 177.584 0.072 0.000 1.164 28 A CA 1.414 53.515 52.037 0.106 0.000 0.644 28 A CB -0.742 18.270 19.000 0.021 0.000 0.805 28 A HN 0.552 nan 8.150 nan 0.000 0.449 29 A N -0.951 121.834 122.820 -0.058 0.000 2.208 29 A HA 0.426 4.745 4.320 -0.001 0.000 0.209 29 A C 0.530 178.101 177.584 -0.022 0.000 1.161 29 A CA 0.402 52.347 52.037 -0.152 0.000 0.782 29 A CB -0.103 18.585 19.000 -0.520 0.000 0.816 29 A HN 0.266 nan 8.150 nan 0.000 0.477 30 V N 2.570 122.544 119.914 0.100 0.000 2.357 30 V HA 0.288 4.408 4.120 -0.001 0.000 0.284 30 V C -2.517 173.819 176.094 0.404 0.000 1.018 30 V CA -1.826 60.605 62.300 0.218 0.000 0.841 30 V CB 1.552 33.379 31.823 0.007 0.000 0.991 30 V HN 0.232 nan 8.190 nan 0.000 0.437 31 P HA 0.208 nan 4.420 nan 0.000 0.271 31 P C 0.598 178.125 177.300 0.379 0.000 1.380 31 P CA -0.160 63.258 63.100 0.530 0.000 0.992 31 P CB 0.547 32.483 31.700 0.394 0.000 1.230 32 R N 4.103 124.512 120.500 -0.150 0.000 2.117 32 R HA -0.186 4.153 4.340 -0.001 0.000 0.243 32 R C 2.091 178.282 176.300 -0.181 0.000 1.143 32 R CA 1.691 57.536 56.100 -0.424 0.000 0.968 32 R CB -0.162 29.385 30.300 -1.256 0.000 0.863 32 R HN 0.422 nan 8.270 nan 0.000 0.444 33 E N 1.112 121.229 120.200 -0.138 0.000 2.209 33 E HA -0.251 4.099 4.350 -0.001 0.000 0.196 33 E C 1.050 177.685 176.600 0.060 0.000 0.993 33 E CA 1.505 57.916 56.400 0.018 0.000 0.819 33 E CB -0.199 29.608 29.700 0.177 0.000 0.745 33 E HN 0.396 nan 8.360 nan 0.000 0.477 34 K N -0.484 119.964 120.400 0.080 0.000 2.439 34 K HA 0.015 4.335 4.320 -0.001 0.000 0.197 34 K C 1.280 177.721 176.600 -0.265 0.000 1.041 34 K CA 0.760 56.991 56.287 -0.092 0.000 0.970 34 K CB -0.101 32.293 32.500 -0.176 0.000 0.773 34 K HN 0.145 nan 8.250 nan 0.000 0.479 35 F N 0.166 120.098 119.950 -0.030 0.000 2.727 35 F HA 0.031 4.557 4.527 -0.002 0.000 0.302 35 F C 0.794 176.560 175.800 -0.056 0.000 1.097 35 F CA -0.544 57.435 58.000 -0.035 0.000 1.330 35 F CB 0.599 39.572 39.000 -0.045 0.000 1.084 35 F HN -0.242 nan 8.300 nan 0.000 0.578 36 V N -3.686 116.274 119.914 0.076 0.000 3.074 36 V HA 0.486 4.606 4.120 -0.001 0.000 0.314 36 V C -0.507 175.678 176.094 0.151 0.000 1.117 36 V CA -1.328 61.031 62.300 0.099 0.000 1.014 36 V CB 1.621 33.463 31.823 0.032 0.000 1.057 36 V HN -0.178 nan 8.190 nan 0.000 0.438 37 D N 1.347 121.907 120.400 0.267 0.000 2.472 37 D HA 0.257 4.897 4.640 -0.001 0.000 0.237 37 D C 1.412 177.766 176.300 0.089 0.000 1.141 37 D CA 1.138 55.222 54.000 0.140 0.000 0.875 37 D CB 1.777 42.606 40.800 0.049 0.000 1.192 37 D HN 0.969 nan 8.370 nan 0.000 0.450 38 E N 2.744 122.956 120.200 0.020 0.000 2.171 38 E HA -0.165 4.184 4.350 -0.001 0.000 0.197 38 E C 2.000 178.590 176.600 -0.017 0.000 0.997 38 E CA 1.856 58.264 56.400 0.013 0.000 0.810 38 E CB -0.834 28.866 29.700 -0.001 0.000 0.738 38 E HN 0.649 nan 8.360 nan 0.000 0.467 39 A N -0.751 122.000 122.820 -0.114 0.000 2.067 39 A HA 0.214 4.533 4.320 -0.001 0.000 0.219 39 A C 1.786 179.259 177.584 -0.185 0.000 1.158 39 A CA 1.165 53.081 52.037 -0.201 0.000 0.661 39 A CB -0.390 18.403 19.000 -0.345 0.000 0.801 39 A HN 0.461 nan 8.150 nan 0.000 0.452 40 F N -0.034 119.912 119.950 -0.006 0.000 2.797 40 F HA 0.213 4.738 4.527 -0.002 0.000 0.302 40 F C 2.496 178.295 175.800 -0.003 0.000 1.130 40 F CA 0.311 58.303 58.000 -0.013 0.000 1.387 40 F CB -0.805 38.175 39.000 -0.033 0.000 1.107 40 F HN 0.425 nan 8.300 nan 0.000 0.577 41 E N 0.460 120.757 120.200 0.161 0.000 2.086 41 E HA -0.306 4.043 4.350 -0.001 0.000 0.200 41 E C 1.915 178.603 176.600 0.147 0.000 1.012 41 E CA 2.002 58.484 56.400 0.137 0.000 0.812 41 E CB -1.029 28.734 29.700 0.105 0.000 0.743 41 E HN 0.581 nan 8.360 nan 0.000 0.453 42 Q N -1.115 118.758 119.800 0.123 0.000 2.248 42 Q HA -0.119 4.220 4.340 -0.001 0.000 0.208 42 Q C 2.374 178.447 176.000 0.121 0.000 0.984 42 Q CA 2.187 58.056 55.803 0.111 0.000 0.875 42 Q CB -0.167 28.620 28.738 0.083 0.000 0.910 42 Q HN 0.633 nan 8.270 nan 0.000 0.433 43 K N -0.675 119.800 120.400 0.125 0.000 2.387 43 K HA 0.456 4.775 4.320 -0.001 0.000 0.203 43 K C 1.452 178.063 176.600 0.019 0.000 1.030 43 K CA 0.604 56.939 56.287 0.081 0.000 1.099 43 K CB 0.169 32.712 32.500 0.072 0.000 0.863 43 K HN 0.239 nan 8.250 nan 0.000 0.529 44 A N -0.133 122.704 122.820 0.029 0.000 1.972 44 A HA -0.032 4.287 4.320 -0.001 0.000 0.219 44 A C 1.531 178.902 177.584 -0.355 0.000 1.169 44 A CA 1.294 53.231 52.037 -0.166 0.000 0.635 44 A CB -0.543 18.375 19.000 -0.138 0.000 0.810 44 A HN 0.757 nan 8.150 nan 0.000 0.446 45 W N 0.475 121.769 121.300 -0.011 0.000 3.123 45 W HA 0.283 4.943 4.660 -0.001 0.000 0.383 45 W C -0.732 175.780 176.519 -0.011 0.000 1.102 45 W CA -0.851 56.490 57.345 -0.007 0.000 1.865 45 W CB 0.363 29.831 29.460 0.014 0.000 1.111 45 W HN 0.063 nan 8.180 nan 0.000 0.621 46 D N 0.446 120.907 120.400 0.101 0.000 2.345 46 D HA -0.047 4.592 4.640 -0.001 0.000 0.247 46 D C 0.339 176.644 176.300 0.007 0.000 1.108 46 D CA 0.042 54.074 54.000 0.053 0.000 0.894 46 D CB 0.748 41.560 40.800 0.019 0.000 1.203 46 D HN -0.199 nan 8.370 nan 0.000 0.430 47 N N 1.997 120.711 118.700 0.023 0.000 3.127 47 N HA 0.093 4.833 4.740 -0.001 0.000 0.317 47 N C -0.829 174.667 175.510 -0.023 0.000 1.242 47 N CA -0.034 53.026 53.050 0.016 0.000 1.203 47 N CB -0.867 37.644 38.487 0.039 0.000 1.462 47 N HN 0.401 nan 8.380 nan 0.000 0.546 48 I N -2.968 117.561 120.570 -0.069 0.000 2.994 48 I HA 0.767 4.937 4.170 -0.001 0.000 0.306 48 I C -0.603 175.417 176.117 -0.161 0.000 1.195 48 I CA -1.562 59.677 61.300 -0.102 0.000 1.001 48 I CB 1.731 39.671 38.000 -0.100 0.000 1.244 48 I HN -0.040 nan 8.210 nan 0.000 0.437 49 A N 4.469 127.185 122.820 -0.174 0.000 2.316 49 A HA 0.849 5.168 4.320 -0.001 0.000 0.284 49 A C -0.680 176.746 177.584 -0.263 0.000 1.115 49 A CA -0.408 51.499 52.037 -0.217 0.000 0.812 49 A CB 0.648 19.521 19.000 -0.210 0.000 1.064 49 A HN 0.702 nan 8.150 nan 0.000 0.489 50 L N 1.872 122.903 121.223 -0.320 0.000 2.388 50 L HA 0.456 4.795 4.340 -0.001 0.000 0.264 50 L C -2.503 174.161 176.870 -0.343 0.000 0.998 50 L CA -2.196 52.362 54.840 -0.469 0.000 0.817 50 L CB 2.743 44.370 42.059 -0.721 0.000 1.338 50 L HN 0.425 nan 8.230 nan 0.000 0.414 51 P HA 0.246 nan 4.420 nan 0.000 0.271 51 P C -0.877 176.403 177.300 -0.034 0.000 1.218 51 P CA -0.010 63.035 63.100 -0.092 0.000 0.780 51 P CB 0.580 32.304 31.700 0.039 0.000 0.901 52 I N -1.566 119.014 120.570 0.016 0.000 3.595 52 I HA 0.770 4.940 4.170 -0.001 0.000 0.289 52 I C 0.422 176.581 176.117 0.070 0.000 1.145 52 I CA -1.579 59.756 61.300 0.059 0.000 1.071 52 I CB 0.769 38.796 38.000 0.045 0.000 1.364 52 I HN 0.273 nan 8.210 nan 0.000 0.486 53 G N 0.259 109.102 108.800 0.070 0.000 2.630 53 G HA2 0.231 4.190 3.960 -0.001 0.000 0.236 53 G HA3 0.231 4.190 3.960 -0.001 0.000 0.236 53 G C -0.030 174.901 174.900 0.051 0.000 1.248 53 G CA 0.009 45.145 45.100 0.060 0.000 0.844 53 G HN 0.888 nan 8.290 nan 0.000 0.588 54 Q N -0.867 118.959 119.800 0.043 0.000 2.475 54 Q HA -0.230 4.109 4.340 -0.001 0.000 0.280 54 Q C 1.331 177.354 176.000 0.038 0.000 1.234 54 Q CA 0.926 56.751 55.803 0.037 0.000 0.873 54 Q CB -1.756 27.006 28.738 0.040 0.000 1.256 54 Q HN 2.171 nan 8.270 nan 0.000 0.475 55 G N -1.019 107.803 108.800 0.036 0.000 2.160 55 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.251 55 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.251 55 G C 0.055 174.974 174.900 0.032 0.000 1.008 55 G CA 0.709 45.828 45.100 0.032 0.000 0.724 55 G HN 0.287 nan 8.290 nan 0.000 0.514 56 Q N -0.675 119.145 119.800 0.034 0.000 2.576 56 Q HA 0.833 5.172 4.340 -0.001 0.000 0.249 56 Q C 0.059 176.066 176.000 0.012 0.000 1.041 56 Q CA -0.260 55.563 55.803 0.032 0.000 0.928 56 Q CB 1.183 29.948 28.738 0.046 0.000 1.302 56 Q HN 0.256 nan 8.270 nan 0.000 0.504 57 T N 0.380 114.934 114.554 0.001 0.000 2.909 57 T HA 0.555 4.904 4.350 -0.001 0.000 0.299 57 T C -0.526 174.146 174.700 -0.047 0.000 1.073 57 T CA -0.549 61.524 62.100 -0.045 0.000 0.999 57 T CB 1.494 70.317 68.868 -0.075 0.000 1.098 57 T HN 0.473 nan 8.240 nan 0.000 0.477 58 I N 2.008 122.516 120.570 -0.104 0.000 2.396 58 I HA 0.408 4.577 4.170 -0.001 0.000 0.292 58 I C 0.388 176.408 176.117 -0.163 0.000 0.999 58 I CA -0.158 61.068 61.300 -0.122 0.000 1.310 58 I CB 0.975 38.857 38.000 -0.196 0.000 1.404 58 I HN 0.570 nan 8.210 nan 0.000 0.496 59 S N 5.853 121.490 115.700 -0.106 0.000 2.600 59 S HA 0.077 4.547 4.470 -0.001 0.000 0.265 59 S C -0.242 174.268 174.600 -0.150 0.000 1.325 59 S CA -0.490 57.631 58.200 -0.133 0.000 1.002 59 S CB 0.847 64.036 63.200 -0.018 0.000 0.921 59 S HN 0.678 nan 8.310 nan 0.000 0.554 60 Q N 1.364 121.077 119.800 -0.145 0.000 2.311 60 Q HA 0.056 4.395 4.340 -0.001 0.000 0.272 60 Q C -1.884 174.113 176.000 -0.006 0.000 1.012 60 Q CA -1.495 54.258 55.803 -0.083 0.000 0.891 60 Q CB 0.466 29.175 28.738 -0.049 0.000 1.201 60 Q HN 0.253 nan 8.270 nan 0.000 0.391 61 P HA -0.222 nan 4.420 nan 0.000 0.216 61 P C 0.616 177.978 177.300 0.104 0.000 1.150 61 P CA 1.264 64.411 63.100 0.079 0.000 0.843 61 P CB -0.165 31.580 31.700 0.075 0.000 0.787 62 Y N -0.120 120.191 120.300 0.018 0.000 2.097 62 Y HA -0.255 4.294 4.550 -0.000 0.000 0.282 62 Y C 2.327 178.246 175.900 0.033 0.000 1.152 62 Y CA 1.835 59.949 58.100 0.023 0.000 1.136 62 Y CB -1.060 37.406 38.460 0.010 0.000 0.975 62 Y HN -0.173 nan 8.280 nan 0.000 0.498 63 M N -0.221 119.309 119.600 -0.116 0.000 2.159 63 M HA -0.144 4.335 4.480 -0.001 0.000 0.263 63 M C 2.024 178.260 176.300 -0.106 0.000 1.063 63 M CA 1.547 56.749 55.300 -0.163 0.000 1.110 63 M CB -0.917 31.706 32.600 0.037 0.000 1.374 63 M HN 0.189 nan 8.290 nan 0.000 0.411 64 V N 0.314 120.210 119.914 -0.029 0.000 2.287 64 V HA -0.303 3.816 4.120 -0.001 0.000 0.248 64 V C 2.548 178.589 176.094 -0.089 0.000 1.053 64 V CA 1.955 64.247 62.300 -0.014 0.000 1.027 64 V CB -1.760 30.100 31.823 0.062 0.000 0.646 64 V HN 0.618 nan 8.190 nan 0.000 0.447 65 A N 0.078 122.825 122.820 -0.122 0.000 1.877 65 A HA -0.250 4.069 4.320 -0.001 0.000 0.216 65 A C 2.305 179.780 177.584 -0.181 0.000 1.186 65 A CA 2.143 54.103 52.037 -0.129 0.000 0.620 65 A CB -0.540 18.407 19.000 -0.088 0.000 0.822 65 A HN 0.455 nan 8.150 nan 0.000 0.443 66 R N -0.276 120.021 120.500 -0.339 0.000 2.073 66 R HA -0.046 4.293 4.340 -0.001 0.000 0.234 66 R C 2.126 178.330 176.300 -0.160 0.000 1.134 66 R CA 2.291 58.201 56.100 -0.316 0.000 0.952 66 R CB -0.621 29.354 30.300 -0.543 0.000 0.850 66 R HN 0.570 nan 8.270 nan 0.000 0.433 67 M N -0.737 118.783 119.600 -0.133 0.000 2.159 67 M HA -0.140 4.339 4.480 -0.001 0.000 0.263 67 M C 1.903 178.155 176.300 -0.079 0.000 1.063 67 M CA 2.207 57.456 55.300 -0.085 0.000 1.110 67 M CB -0.274 32.287 32.600 -0.066 0.000 1.374 67 M HN 0.171 nan 8.290 nan 0.000 0.411 68 T N 0.483 114.986 114.554 -0.084 0.000 2.857 68 T HA -0.141 4.208 4.350 -0.001 0.000 0.266 68 T C 1.558 176.224 174.700 -0.056 0.000 1.048 68 T CA 1.630 63.687 62.100 -0.072 0.000 1.139 68 T CB -0.354 68.466 68.868 -0.080 0.000 0.874 68 T HN 0.619 nan 8.240 nan 0.000 0.455 69 E N 1.383 121.547 120.200 -0.059 0.000 2.204 69 E HA -0.028 4.321 4.350 -0.001 0.000 0.194 69 E C 1.968 178.550 176.600 -0.031 0.000 0.989 69 E CA 0.727 57.103 56.400 -0.039 0.000 0.824 69 E CB -0.624 29.055 29.700 -0.035 0.000 0.756 69 E HN 0.392 nan 8.360 nan 0.000 0.477 70 L N 0.765 121.965 121.223 -0.038 0.000 2.362 70 L HA -0.056 4.284 4.340 -0.001 0.000 0.219 70 L C 2.213 179.070 176.870 -0.022 0.000 1.134 70 L CA 0.501 55.325 54.840 -0.026 0.000 0.807 70 L CB -0.155 41.886 42.059 -0.030 0.000 0.927 70 L HN 0.229 nan 8.230 nan 0.000 0.447 71 L N -0.590 120.617 121.223 -0.027 0.000 2.478 71 L HA -0.049 4.290 4.340 -0.001 0.000 0.223 71 L C 0.434 177.299 176.870 -0.008 0.000 1.140 71 L CA 0.176 55.004 54.840 -0.020 0.000 0.842 71 L CB -0.379 41.663 42.059 -0.029 0.000 0.953 71 L HN 0.264 nan 8.230 nan 0.000 0.452 72 E N 0.966 121.160 120.200 -0.009 0.000 2.210 72 E HA -0.215 4.135 4.350 -0.001 0.000 0.201 72 E C -0.402 176.198 176.600 0.000 0.000 1.339 72 E CA -0.007 56.392 56.400 -0.003 0.000 0.699 72 E CB -1.642 28.059 29.700 0.001 0.000 1.126 72 E HN 0.433 nan 8.360 nan 0.000 0.355 73 L N 0.704 121.925 121.223 -0.003 0.000 2.417 73 L HA 0.332 4.671 4.340 -0.001 0.000 0.268 73 L C 1.209 178.082 176.870 0.005 0.000 1.158 73 L CA 0.244 55.086 54.840 0.002 0.000 0.819 73 L CB 0.699 42.755 42.059 -0.004 0.000 1.112 73 L HN 0.238 nan 8.230 nan 0.000 0.458 74 T N -1.824 112.736 114.554 0.009 0.000 2.930 74 T HA 0.422 4.771 4.350 -0.001 0.000 0.290 74 T C -2.228 172.480 174.700 0.014 0.000 1.052 74 T CA -2.030 60.075 62.100 0.010 0.000 1.017 74 T CB 1.979 70.853 68.868 0.009 0.000 1.137 74 T HN 0.256 nan 8.240 nan 0.000 0.511 75 P HA -0.005 nan 4.420 nan 0.000 0.223 75 P C 0.992 178.305 177.300 0.021 0.000 1.144 75 P CA 0.841 63.952 63.100 0.018 0.000 0.783 75 P CB 0.083 31.793 31.700 0.017 0.000 0.771 76 Q N -1.472 118.339 119.800 0.019 0.000 2.319 76 Q HA 0.149 4.488 4.340 -0.001 0.000 0.202 76 Q C 0.209 176.225 176.000 0.027 0.000 0.896 76 Q CA 0.096 55.911 55.803 0.020 0.000 0.942 76 Q CB -0.158 28.587 28.738 0.011 0.000 1.083 76 Q HN 0.067 nan 8.270 nan 0.000 0.510 77 S N 1.095 116.814 115.700 0.030 0.000 2.537 77 S HA 0.315 4.784 4.470 -0.001 0.000 0.286 77 S C 0.258 174.898 174.600 0.066 0.000 1.299 77 S CA -0.107 58.118 58.200 0.042 0.000 1.067 77 S CB 0.502 63.722 63.200 0.034 0.000 0.864 77 S HN 0.425 nan 8.310 nan 0.000 0.494 78 R N 2.199 122.753 120.500 0.090 0.000 2.216 78 R HA 0.580 4.919 4.340 -0.001 0.000 0.332 78 R C -0.611 175.821 176.300 0.220 0.000 1.056 78 R CA -0.607 55.586 56.100 0.155 0.000 0.901 78 R CB -0.053 30.324 30.300 0.128 0.000 1.039 78 R HN 0.563 nan 8.270 nan 0.000 0.456 79 V N 3.124 123.144 119.914 0.177 0.000 2.555 79 V HA 0.591 4.711 4.120 -0.001 0.000 0.302 79 V C -0.589 175.453 176.094 -0.087 0.000 1.038 79 V CA -0.999 61.334 62.300 0.055 0.000 0.887 79 V CB 1.669 33.485 31.823 -0.013 0.000 0.991 79 V HN 0.800 nan 8.190 nan 0.000 0.434 80 L N 3.884 124.864 121.223 -0.406 0.000 2.325 80 L HA 0.619 4.958 4.340 -0.001 0.000 0.281 80 L C -0.300 176.379 176.870 -0.318 0.000 1.004 80 L CA 0.151 54.613 54.840 -0.630 0.000 0.823 80 L CB 1.481 42.648 42.059 -1.488 0.000 1.236 80 L HN 0.825 nan 8.230 nan 0.000 0.415 81 E N 5.092 125.183 120.200 -0.182 0.000 2.179 81 E HA 0.418 4.767 4.350 -0.001 0.000 0.275 81 E C -1.383 175.153 176.600 -0.106 0.000 0.945 81 E CA -0.818 55.505 56.400 -0.130 0.000 0.792 81 E CB 1.303 30.951 29.700 -0.087 0.000 1.125 81 E HN 0.528 nan 8.360 nan 0.000 0.397 82 I N 3.133 123.630 120.570 -0.121 0.000 2.362 82 I HA 0.352 4.521 4.170 -0.001 0.000 0.289 82 I C 0.559 176.625 176.117 -0.085 0.000 0.994 82 I CA -0.242 60.994 61.300 -0.107 0.000 1.158 82 I CB 0.575 38.486 38.000 -0.148 0.000 1.315 82 I HN 0.839 nan 8.210 nan 0.000 0.451 83 G N 4.087 112.860 108.800 -0.046 0.000 2.742 83 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.257 83 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.257 83 G C 0.668 175.574 174.900 0.010 0.000 1.143 83 G CA 0.095 45.187 45.100 -0.013 0.000 1.064 83 G HN 0.604 nan 8.290 nan 0.000 0.529 84 T N 0.090 114.655 114.554 0.018 0.000 2.653 84 T HA 0.125 4.474 4.350 -0.001 0.000 0.268 84 T C 2.820 177.558 174.700 0.064 0.000 1.035 84 T CA 2.466 64.588 62.100 0.036 0.000 1.154 84 T CB -0.652 68.243 68.868 0.044 0.000 0.862 84 T HN 2.386 nan 8.240 nan 0.000 0.441 85 G N 1.085 109.928 108.800 0.071 0.000 2.622 85 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.307 85 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.307 85 G C 1.378 176.350 174.900 0.119 0.000 1.226 85 G CA 1.936 47.088 45.100 0.087 0.000 0.997 85 G HN 1.023 nan 8.290 nan 0.000 0.551 86 S N 0.512 116.304 115.700 0.154 0.000 2.447 86 S HA 0.309 4.778 4.470 -0.001 0.000 0.233 86 S C 2.482 177.310 174.600 0.379 0.000 1.006 86 S CA 1.751 60.105 58.200 0.256 0.000 0.957 86 S CB -0.169 63.223 63.200 0.320 0.000 0.773 86 S HN 2.876 nan 8.310 nan 0.000 0.507 87 G N -0.101 108.853 108.800 0.256 0.000 2.157 87 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.239 87 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.239 87 G C 0.269 175.222 174.900 0.089 0.000 0.982 87 G CA 0.405 45.639 45.100 0.224 0.000 0.650 87 G HN 0.579 nan 8.290 nan 0.000 0.527 88 Y N 1.027 121.143 120.300 -0.307 0.000 2.114 88 Y HA -0.083 4.466 4.550 -0.002 0.000 0.284 88 Y C 2.786 178.426 175.900 -0.433 0.000 1.143 88 Y CA 2.905 60.467 58.100 -0.896 0.000 1.135 88 Y CB -0.269 37.713 38.460 -0.797 0.000 0.980 88 Y HN 0.351 nan 8.280 nan 0.000 0.499 89 Q N 0.014 119.657 119.800 -0.262 0.000 2.170 89 Q HA -0.136 4.204 4.340 -0.001 0.000 0.203 89 Q C 1.910 177.773 176.000 -0.228 0.000 0.976 89 Q CA 2.592 58.241 55.803 -0.258 0.000 0.858 89 Q CB -0.648 28.038 28.738 -0.087 0.000 0.907 89 Q HN 0.528 nan 8.270 nan 0.000 0.433 90 T N 0.128 114.589 114.554 -0.155 0.000 2.708 90 T HA -0.109 4.240 4.350 -0.001 0.000 0.266 90 T C 1.799 176.421 174.700 -0.129 0.000 1.037 90 T CA 1.450 63.486 62.100 -0.106 0.000 1.146 90 T CB -0.702 68.142 68.868 -0.039 0.000 0.865 90 T HN 0.464 nan 8.240 nan 0.000 0.435 91 A N 1.154 123.884 122.820 -0.150 0.000 1.902 91 A HA -0.025 4.295 4.320 -0.001 0.000 0.217 91 A C 2.310 179.844 177.584 -0.084 0.000 1.181 91 A CA 1.232 53.206 52.037 -0.106 0.000 0.623 91 A CB -0.853 18.131 19.000 -0.028 0.000 0.818 91 A HN 0.512 nan 8.150 nan 0.000 0.443 92 I N -0.299 120.143 120.570 -0.214 0.000 2.163 92 I HA -0.289 3.880 4.170 -0.001 0.000 0.243 92 I C 2.381 178.457 176.117 -0.069 0.000 1.085 92 I CA 1.293 62.502 61.300 -0.152 0.000 1.347 92 I CB -0.375 37.431 38.000 -0.323 0.000 1.044 92 I HN 0.293 nan 8.210 nan 0.000 0.408 93 L N 0.424 121.582 121.223 -0.108 0.000 2.042 93 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 93 L C 2.841 179.669 176.870 -0.069 0.000 1.076 93 L CA 1.394 56.186 54.840 -0.079 0.000 0.749 93 L CB -0.849 41.156 42.059 -0.091 0.000 0.893 93 L HN 0.266 nan 8.230 nan 0.000 0.432 94 A N -0.865 121.890 122.820 -0.108 0.000 1.940 94 A HA -0.245 4.075 4.320 -0.001 0.000 0.219 94 A C 2.091 179.579 177.584 -0.160 0.000 1.176 94 A CA 1.551 53.492 52.037 -0.159 0.000 0.631 94 A CB -0.829 18.033 19.000 -0.229 0.000 0.814 94 A HN 0.460 nan 8.150 nan 0.000 0.446 95 H N -0.930 118.105 119.070 -0.059 0.000 2.545 95 H HA 0.084 4.639 4.556 -0.000 0.000 0.282 95 H C 1.579 176.888 175.328 -0.032 0.000 1.020 95 H CA 1.276 57.300 56.048 -0.040 0.000 1.243 95 H CB 0.078 29.814 29.762 -0.044 0.000 1.377 95 H HN 0.447 nan 8.280 nan 0.000 0.581 96 L N 0.002 121.259 121.223 0.058 0.000 2.537 96 L HA 0.102 4.442 4.340 -0.001 0.000 0.224 96 L C 0.791 177.670 176.870 0.015 0.000 1.065 96 L CA 0.012 54.870 54.840 0.030 0.000 0.860 96 L CB 0.750 42.814 42.059 0.008 0.000 1.086 96 L HN -0.021 nan 8.230 nan 0.000 0.482 97 V N -4.519 115.397 119.914 0.005 0.000 3.155 97 V HA 0.267 4.387 4.120 -0.001 0.000 0.313 97 V C 0.774 176.881 176.094 0.022 0.000 1.162 97 V CA -0.050 62.258 62.300 0.013 0.000 1.048 97 V CB 1.528 33.358 31.823 0.013 0.000 1.092 97 V HN 0.042 nan 8.190 nan 0.000 0.447 98 Q N -0.446 119.381 119.800 0.045 0.000 2.083 98 Q HA 0.040 4.379 4.340 -0.001 0.000 0.198 98 Q C 0.801 176.881 176.000 0.133 0.000 0.969 98 Q CA 1.695 57.540 55.803 0.069 0.000 0.838 98 Q CB -0.488 28.287 28.738 0.061 0.000 0.900 98 Q HN 1.032 nan 8.270 nan 0.000 0.436 99 H N -1.720 117.352 119.070 0.004 0.000 3.029 99 H HA 0.591 5.147 4.556 -0.001 0.000 0.358 99 H C -1.912 173.426 175.328 0.017 0.000 1.129 99 H CA -0.328 55.723 56.048 0.006 0.000 1.230 99 H CB 2.413 32.176 29.762 0.001 0.000 1.827 99 H HN 0.229 nan 8.280 nan 0.000 0.530 100 V N 4.081 123.742 119.914 -0.421 0.000 2.448 100 V HA 0.264 4.383 4.120 -0.001 0.000 0.295 100 V C 0.090 176.058 176.094 -0.211 0.000 1.025 100 V CA -0.593 61.575 62.300 -0.221 0.000 0.859 100 V CB 1.293 33.009 31.823 -0.179 0.000 0.988 100 V HN 0.735 nan 8.190 nan 0.000 0.431 101 C N 3.357 122.659 119.300 0.004 0.000 2.341 101 C HA 0.767 5.227 4.460 -0.001 0.000 0.338 101 C C 0.629 175.722 174.990 0.171 0.000 1.257 101 C CA -0.264 58.852 59.018 0.164 0.000 1.883 101 C CB 0.971 28.823 27.740 0.187 0.000 2.334 101 C HN 0.881 nan 8.230 nan 0.000 0.524 102 S N 1.698 117.558 115.700 0.265 0.000 2.571 102 S HA 0.762 5.232 4.470 -0.001 0.000 0.284 102 S C -1.121 173.522 174.600 0.071 0.000 1.128 102 S CA -0.354 57.912 58.200 0.110 0.000 0.970 102 S CB 1.017 64.243 63.200 0.043 0.000 1.039 102 S HN 0.555 nan 8.310 nan 0.000 0.485 103 V N 3.729 123.638 119.914 -0.008 0.000 2.555 103 V HA 0.736 4.855 4.120 -0.001 0.000 0.302 103 V C -0.519 175.548 176.094 -0.045 0.000 1.038 103 V CA -0.630 61.613 62.300 -0.095 0.000 0.887 103 V CB 1.693 33.436 31.823 -0.132 0.000 0.991 103 V HN 0.869 nan 8.190 nan 0.000 0.434 104 E N 3.075 123.262 120.200 -0.020 0.000 2.290 104 E HA 0.439 4.788 4.350 -0.001 0.000 0.274 104 E C 0.467 177.123 176.600 0.093 0.000 0.889 104 E CA -0.717 55.709 56.400 0.043 0.000 0.760 104 E CB 1.708 31.451 29.700 0.072 0.000 1.206 104 E HN 0.612 nan 8.360 nan 0.000 0.419 105 R N 4.024 124.568 120.500 0.074 0.000 2.246 105 R HA 0.311 4.650 4.340 -0.001 0.000 0.199 105 R C 0.198 176.634 176.300 0.226 0.000 0.984 105 R CA 0.331 56.464 56.100 0.055 0.000 1.015 105 R CB -0.066 30.248 30.300 0.023 0.000 0.930 105 R HN 0.383 nan 8.270 nan 0.000 0.475 106 I N 2.403 123.098 120.570 0.208 0.000 2.307 106 I HA 0.159 4.329 4.170 -0.001 0.000 0.289 106 I C 0.733 176.906 176.117 0.093 0.000 1.021 106 I CA -0.727 60.678 61.300 0.174 0.000 1.224 106 I CB 1.787 39.846 38.000 0.098 0.000 1.376 106 I HN -0.029 nan 8.210 nan 0.000 0.470 107 K N 5.215 125.561 120.400 -0.090 0.000 2.032 107 K HA -0.132 4.188 4.320 -0.001 0.000 0.209 107 K C 1.893 178.444 176.600 -0.081 0.000 1.048 107 K CA 2.024 58.088 56.287 -0.371 0.000 0.927 107 K CB -0.512 31.666 32.500 -0.536 0.000 0.712 107 K HN 0.769 nan 8.250 nan 0.000 0.441 108 G N 0.695 109.478 108.800 -0.029 0.000 2.469 108 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.219 108 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.219 108 G C 1.529 176.494 174.900 0.107 0.000 1.150 108 G CA 1.185 46.302 45.100 0.029 0.000 0.763 108 G HN 0.302 nan 8.290 nan 0.000 0.561 109 L N -0.327 120.947 121.223 0.086 0.000 2.056 109 L HA -0.100 4.239 4.340 -0.001 0.000 0.207 109 L C 3.019 179.956 176.870 0.111 0.000 1.078 109 L CA 1.350 56.251 54.840 0.101 0.000 0.749 109 L CB -0.485 41.625 42.059 0.086 0.000 0.901 109 L HN 0.291 nan 8.230 nan 0.000 0.433 110 Q N -0.321 119.538 119.800 0.098 0.000 2.061 110 Q HA -0.285 4.054 4.340 -0.001 0.000 0.204 110 Q C 2.189 178.252 176.000 0.104 0.000 0.984 110 Q CA 2.339 58.195 55.803 0.087 0.000 0.846 110 Q CB -0.326 28.455 28.738 0.072 0.000 0.902 110 Q HN 0.551 nan 8.270 nan 0.000 0.421 111 W N 1.403 122.682 121.300 -0.034 0.000 2.335 111 W HA -0.225 4.434 4.660 -0.001 0.000 0.311 111 W C 2.238 178.751 176.519 -0.010 0.000 1.213 111 W CA 2.004 59.334 57.345 -0.026 0.000 1.274 111 W CB -0.091 29.343 29.460 -0.044 0.000 1.148 111 W HN 0.289 nan 8.180 nan 0.000 0.498 112 Q N -0.409 119.574 119.800 0.306 0.000 2.084 112 Q HA -0.178 4.161 4.340 -0.001 0.000 0.202 112 Q C 2.414 178.405 176.000 -0.016 0.000 0.978 112 Q CA 1.764 57.664 55.803 0.161 0.000 0.844 112 Q CB -0.620 28.238 28.738 0.200 0.000 0.898 112 Q HN 0.370 nan 8.270 nan 0.000 0.426 113 A N 1.215 124.048 122.820 0.021 0.000 1.877 113 A HA -0.223 4.096 4.320 -0.001 0.000 0.216 113 A C 2.019 179.577 177.584 -0.044 0.000 1.186 113 A CA 1.521 53.574 52.037 0.027 0.000 0.620 113 A CB -0.568 18.480 19.000 0.080 0.000 0.822 113 A HN 0.242 nan 8.150 nan 0.000 0.443 114 R N -0.554 119.887 120.500 -0.099 0.000 2.103 114 R HA -0.202 4.137 4.340 -0.001 0.000 0.242 114 R C 2.463 178.628 176.300 -0.226 0.000 1.142 114 R CA 1.999 58.007 56.100 -0.152 0.000 0.960 114 R CB -0.280 29.902 30.300 -0.197 0.000 0.858 114 R HN 0.563 nan 8.270 nan 0.000 0.439 115 R N 0.115 120.397 120.500 -0.363 0.000 2.075 115 R HA -0.080 4.260 4.340 -0.001 0.000 0.232 115 R C 2.349 178.522 176.300 -0.213 0.000 1.126 115 R CA 1.348 57.231 56.100 -0.363 0.000 0.963 115 R CB -0.078 29.894 30.300 -0.545 0.000 0.858 115 R HN 0.212 nan 8.270 nan 0.000 0.435 116 R N 0.045 120.434 120.500 -0.185 0.000 2.103 116 R HA -0.166 4.174 4.340 -0.001 0.000 0.242 116 R C 2.163 178.391 176.300 -0.119 0.000 1.142 116 R CA 1.413 57.399 56.100 -0.190 0.000 0.960 116 R CB -0.361 29.772 30.300 -0.278 0.000 0.858 116 R HN 0.163 nan 8.270 nan 0.000 0.439 117 L N 1.124 122.306 121.223 -0.067 0.000 2.017 117 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 117 L C 2.931 179.730 176.870 -0.119 0.000 1.073 117 L CA 2.390 57.200 54.840 -0.051 0.000 0.745 117 L CB -1.357 40.675 42.059 -0.045 0.000 0.894 117 L HN 0.205 nan 8.230 nan 0.000 0.432 118 K N -0.066 120.262 120.400 -0.120 0.000 2.113 118 K HA -0.204 4.115 4.320 -0.001 0.000 0.208 118 K C 1.857 178.399 176.600 -0.096 0.000 1.047 118 K CA 2.098 58.322 56.287 -0.105 0.000 0.928 118 K CB -1.543 30.917 32.500 -0.067 0.000 0.716 118 K HN 0.658 nan 8.250 nan 0.000 0.446 119 N N -0.308 118.338 118.700 -0.090 0.000 2.494 119 N HA 0.108 4.847 4.740 -0.001 0.000 0.182 119 N C 1.270 176.750 175.510 -0.050 0.000 1.076 119 N CA 0.516 53.528 53.050 -0.062 0.000 0.908 119 N CB 0.045 38.489 38.487 -0.072 0.000 0.967 119 N HN 0.296 nan 8.380 nan 0.000 0.449 120 L N 0.514 121.698 121.223 -0.065 0.000 2.607 120 L HA 0.082 4.421 4.340 -0.001 0.000 0.228 120 L C -0.184 176.632 176.870 -0.089 0.000 1.123 120 L CA 0.085 54.909 54.840 -0.027 0.000 0.890 120 L CB 0.170 42.249 42.059 0.034 0.000 1.103 120 L HN 0.064 nan 8.230 nan 0.000 0.468 121 D N -0.369 119.917 120.400 -0.190 0.000 3.041 121 D HA -0.149 4.490 4.640 -0.001 0.000 0.220 121 D C -0.267 175.647 176.300 -0.643 0.000 1.157 121 D CA 0.600 54.383 54.000 -0.363 0.000 0.876 121 D CB -0.909 39.842 40.800 -0.083 0.000 1.107 121 D HN 0.025 nan 8.370 nan 0.000 0.422 122 L N 1.732 122.657 121.223 -0.497 0.000 2.312 122 L HA 0.142 4.481 4.340 -0.001 0.000 0.287 122 L C 1.511 178.139 176.870 -0.404 0.000 1.091 122 L CA 0.361 54.962 54.840 -0.399 0.000 0.846 122 L CB 0.311 42.209 42.059 -0.269 0.000 1.219 122 L HN 0.089 nan 8.230 nan 0.000 0.439 123 H N 1.955 120.996 119.070 -0.050 0.000 2.586 123 H HA 0.169 4.724 4.556 -0.001 0.000 0.273 123 H C 0.606 175.934 175.328 -0.000 0.000 0.997 123 H CA 0.114 56.150 56.048 -0.020 0.000 1.177 123 H CB 0.464 30.224 29.762 -0.004 0.000 1.471 123 H HN 0.560 nan 8.280 nan 0.000 0.538 124 N N 0.878 119.600 118.700 0.038 0.000 2.376 124 N HA 0.041 4.780 4.740 -0.001 0.000 0.249 124 N C -0.412 174.945 175.510 -0.254 0.000 1.140 124 N CA -0.012 53.056 53.050 0.029 0.000 0.870 124 N CB 0.318 38.829 38.487 0.041 0.000 1.124 124 N HN -0.128 nan 8.380 nan 0.000 0.505 125 V N 0.377 120.183 119.914 -0.180 0.000 2.540 125 V HA 0.385 4.504 4.120 -0.001 0.000 0.302 125 V C -0.191 175.860 176.094 -0.071 0.000 1.035 125 V CA -0.761 61.395 62.300 -0.241 0.000 0.873 125 V CB 1.696 33.447 31.823 -0.121 0.000 0.992 125 V HN 0.157 nan 8.190 nan 0.000 0.428 126 S N 2.946 118.628 115.700 -0.030 0.000 2.433 126 S HA 0.607 5.076 4.470 -0.001 0.000 0.310 126 S C 0.204 174.995 174.600 0.319 0.000 1.097 126 S CA -0.590 57.748 58.200 0.230 0.000 1.103 126 S CB 1.397 64.809 63.200 0.352 0.000 0.992 126 S HN 0.967 nan 8.310 nan 0.000 0.469 127 T N 0.909 115.616 114.554 0.255 0.000 2.895 127 T HA 0.708 5.058 4.350 -0.001 0.000 0.283 127 T C -0.436 174.325 174.700 0.101 0.000 1.014 127 T CA -1.022 61.182 62.100 0.174 0.000 1.037 127 T CB 1.326 70.239 68.868 0.076 0.000 1.006 127 T HN 0.627 nan 8.240 nan 0.000 0.468 128 R N 1.152 121.571 120.500 -0.136 0.000 2.628 128 R HA 0.387 4.726 4.340 -0.001 0.000 0.288 128 R C -1.576 174.626 176.300 -0.164 0.000 0.980 128 R CA -0.746 55.130 56.100 -0.374 0.000 0.891 128 R CB 1.259 30.787 30.300 -1.288 0.000 1.188 128 R HN 0.898 nan 8.270 nan 0.000 0.450 129 H N 2.286 121.249 119.070 -0.179 0.000 2.761 129 H HA 0.576 5.132 4.556 -0.001 0.000 0.284 129 H C -0.618 174.623 175.328 -0.145 0.000 1.105 129 H CA 0.694 56.677 56.048 -0.109 0.000 1.352 129 H CB 0.953 30.692 29.762 -0.039 0.000 1.423 129 H HN 0.866 nan 8.280 nan 0.000 0.464 130 G N 3.180 111.791 108.800 -0.316 0.000 2.550 130 G HA2 0.206 4.165 3.960 -0.001 0.000 0.293 130 G HA3 0.206 4.165 3.960 -0.001 0.000 0.293 130 G C -1.632 173.152 174.900 -0.194 0.000 1.402 130 G CA -0.888 44.025 45.100 -0.312 0.000 0.784 130 G HN 0.539 nan 8.290 nan 0.000 0.482 131 D N -0.394 119.932 120.400 -0.124 0.000 2.373 131 D HA 0.476 5.115 4.640 -0.001 0.000 0.227 131 D C 1.436 177.756 176.300 0.034 0.000 1.091 131 D CA 0.185 54.178 54.000 -0.011 0.000 0.840 131 D CB 1.183 41.995 40.800 0.020 0.000 1.060 131 D HN 0.522 nan 8.370 nan 0.000 0.502 132 G N 2.555 111.375 108.800 0.033 0.000 2.509 132 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.218 132 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.218 132 G C 1.109 176.009 174.900 0.000 0.000 1.124 132 G CA -0.031 45.060 45.100 -0.015 0.000 0.776 132 G HN 0.583 nan 8.290 nan 0.000 0.547 133 W N 0.621 121.894 121.300 -0.043 0.000 2.341 133 W HA -0.058 4.602 4.660 -0.001 0.000 0.283 133 W C 2.318 178.825 176.519 -0.019 0.000 1.215 133 W CA 1.092 58.417 57.345 -0.033 0.000 1.211 133 W CB 0.199 29.639 29.460 -0.033 0.000 1.131 133 W HN 0.195 nan 8.180 nan 0.000 0.552 134 Q N -0.229 119.685 119.800 0.189 0.000 2.280 134 Q HA 0.250 4.589 4.340 -0.001 0.000 0.201 134 Q C 1.551 177.624 176.000 0.123 0.000 0.890 134 Q CA 0.822 56.706 55.803 0.134 0.000 0.947 134 Q CB -0.077 28.721 28.738 0.100 0.000 1.081 134 Q HN 0.266 nan 8.270 nan 0.000 0.502 135 G N 1.624 110.479 108.800 0.092 0.000 2.596 135 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.295 135 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.295 135 G C -0.788 174.256 174.900 0.240 0.000 1.240 135 G CA 0.264 45.439 45.100 0.125 0.000 0.985 135 G HN 0.401 nan 8.290 nan 0.000 0.555 136 W N 1.759 123.153 121.300 0.156 0.000 2.073 136 W HA 0.551 5.210 4.660 -0.002 0.000 0.295 136 W C 0.961 177.630 176.519 0.249 0.000 1.005 136 W CA -0.321 57.141 57.345 0.196 0.000 1.451 136 W CB -0.086 29.499 29.460 0.209 0.000 1.515 136 W HN 0.816 nan 8.180 nan 0.000 0.341 137 Q N 2.723 122.789 119.800 0.443 0.000 2.112 137 Q HA -0.206 4.133 4.340 -0.001 0.000 0.206 137 Q C 1.944 178.029 176.000 0.141 0.000 0.987 137 Q CA 2.623 58.572 55.803 0.242 0.000 0.858 137 Q CB 0.115 28.958 28.738 0.175 0.000 0.905 137 Q HN 0.454 nan 8.270 nan 0.000 0.420 138 A N 0.820 123.769 122.820 0.215 0.000 1.986 138 A HA -0.173 4.146 4.320 -0.001 0.000 0.220 138 A C 1.733 179.217 177.584 -0.167 0.000 1.171 138 A CA 1.441 53.515 52.037 0.061 0.000 0.640 138 A CB -0.232 18.889 19.000 0.201 0.000 0.811 138 A HN 0.280 nan 8.150 nan 0.000 0.451 139 R N -0.851 119.440 120.500 -0.348 0.000 2.432 139 R HA 0.418 4.757 4.340 -0.001 0.000 0.260 139 R C 0.575 176.503 176.300 -0.621 0.000 0.935 139 R CA 0.562 56.378 56.100 -0.473 0.000 1.080 139 R CB -0.869 28.996 30.300 -0.725 0.000 1.155 139 R HN 0.431 nan 8.270 nan 0.000 0.531 140 A N 3.279 125.760 122.820 -0.564 0.000 2.313 140 A HA 0.528 4.847 4.320 -0.001 0.000 0.261 140 A C -1.857 175.404 177.584 -0.539 0.000 1.090 140 A CA -0.920 50.590 52.037 -0.878 0.000 0.807 140 A CB -0.040 18.796 19.000 -0.275 0.000 1.055 140 A HN -0.015 nan 8.150 nan 0.000 0.492 141 P HA 0.670 nan 4.420 nan 0.000 0.283 141 P C -1.288 175.628 177.300 -0.641 0.000 1.278 141 P CA -0.259 62.558 63.100 -0.472 0.000 0.834 141 P CB 0.747 32.350 31.700 -0.161 0.000 1.150 142 F N -0.925 119.030 119.950 0.009 0.000 2.561 142 F HA 0.303 4.829 4.527 -0.001 0.000 0.321 142 F C 1.443 177.250 175.800 0.010 0.000 1.065 142 F CA -0.571 57.433 58.000 0.006 0.000 0.934 142 F CB 1.109 40.116 39.000 0.012 0.000 1.215 142 F HN 0.148 nan 8.300 nan 0.000 0.471 143 D N 0.966 121.482 120.400 0.193 0.000 2.249 143 D HA 0.170 4.810 4.640 -0.001 0.000 0.205 143 D C 0.270 176.630 176.300 0.100 0.000 0.962 143 D CA 0.889 54.955 54.000 0.109 0.000 0.860 143 D CB 0.369 41.211 40.800 0.071 0.000 0.955 143 D HN 0.420 nan 8.370 nan 0.000 0.505 144 A N 0.459 123.346 122.820 0.112 0.000 2.459 144 A HA 0.628 4.947 4.320 -0.001 0.000 0.296 144 A C -1.071 176.512 177.584 -0.002 0.000 1.039 144 A CA -0.568 51.496 52.037 0.046 0.000 0.698 144 A CB 1.387 20.396 19.000 0.016 0.000 1.261 144 A HN 0.005 nan 8.150 nan 0.000 0.405 145 I N 2.950 123.496 120.570 -0.040 0.000 2.436 145 I HA 0.510 4.679 4.170 -0.001 0.000 0.289 145 I C -0.712 175.333 176.117 -0.120 0.000 1.010 145 I CA -0.494 60.730 61.300 -0.126 0.000 1.098 145 I CB 1.912 39.842 38.000 -0.117 0.000 1.266 145 I HN 0.689 nan 8.210 nan 0.000 0.434 146 I N 7.023 127.505 120.570 -0.146 0.000 2.465 146 I HA 0.551 4.720 4.170 -0.001 0.000 0.291 146 I C -1.339 174.674 176.117 -0.172 0.000 1.014 146 I CA -0.637 60.576 61.300 -0.145 0.000 1.093 146 I CB 1.719 39.646 38.000 -0.122 0.000 1.267 146 I HN 0.232 nan 8.210 nan 0.000 0.431 147 V N 5.677 125.465 119.914 -0.211 0.000 2.448 147 V HA 0.337 4.456 4.120 -0.001 0.000 0.295 147 V C 0.745 176.651 176.094 -0.315 0.000 1.025 147 V CA -0.320 61.834 62.300 -0.242 0.000 0.859 147 V CB 1.489 33.149 31.823 -0.271 0.000 0.988 147 V HN 0.832 nan 8.190 nan 0.000 0.431 148 T N 0.266 114.675 114.554 -0.242 0.000 3.174 148 T HA 0.662 5.011 4.350 -0.001 0.000 0.269 148 T C 0.146 174.765 174.700 -0.134 0.000 1.017 148 T CA 0.343 62.303 62.100 -0.233 0.000 0.899 148 T CB 0.363 69.218 68.868 -0.021 0.000 1.077 148 T HN 0.904 nan 8.240 nan 0.000 0.552 149 A N 0.650 123.352 122.820 -0.197 0.000 2.498 149 A HA 0.913 5.232 4.320 -0.001 0.000 0.298 149 A C -0.520 176.962 177.584 -0.169 0.000 1.075 149 A CA -0.896 51.092 52.037 -0.081 0.000 0.714 149 A CB 1.399 20.379 19.000 -0.033 0.000 1.299 149 A HN 0.701 nan 8.150 nan 0.000 0.407 150 A N 2.960 125.741 122.820 -0.065 0.000 2.249 150 A HA 0.766 5.085 4.320 -0.001 0.000 0.314 150 A C -2.657 174.895 177.584 -0.054 0.000 1.290 150 A CA -1.581 50.405 52.037 -0.085 0.000 0.893 150 A CB 0.103 19.102 19.000 -0.001 0.000 1.165 150 A HN 0.528 nan 8.150 nan 0.000 0.530 151 P HA 0.326 nan 4.420 nan 0.000 0.281 151 P C -2.354 174.955 177.300 0.015 0.000 1.264 151 P CA -1.730 61.322 63.100 -0.080 0.000 0.824 151 P CB 1.211 32.570 31.700 -0.569 0.000 1.092 152 P HA -0.027 nan 4.420 nan 0.000 0.231 152 P C 0.273 177.628 177.300 0.091 0.000 1.168 152 P CA 1.481 64.650 63.100 0.114 0.000 0.779 152 P CB 0.454 32.239 31.700 0.142 0.000 0.844 153 E N -0.385 119.874 120.200 0.098 0.000 2.459 153 E HA 0.357 4.707 4.350 -0.001 0.000 0.275 153 E C -0.788 175.779 176.600 -0.055 0.000 0.987 153 E CA -1.302 55.129 56.400 0.052 0.000 0.828 153 E CB 0.959 30.724 29.700 0.108 0.000 1.428 153 E HN -0.101 nan 8.360 nan 0.000 0.457 154 I N 1.656 122.187 120.570 -0.065 0.000 2.337 154 I HA 0.201 4.371 4.170 -0.001 0.000 0.291 154 I C -2.128 173.910 176.117 -0.133 0.000 1.046 154 I CA -1.881 59.333 61.300 -0.143 0.000 1.324 154 I CB 0.695 38.621 38.000 -0.123 0.000 1.409 154 I HN 0.122 nan 8.210 nan 0.000 0.494 155 P HA 0.064 nan 4.420 nan 0.000 0.267 155 P C 0.649 177.916 177.300 -0.055 0.000 1.205 155 P CA 0.014 63.047 63.100 -0.112 0.000 0.765 155 P CB 0.632 32.144 31.700 -0.314 0.000 0.828 156 T N 1.996 116.562 114.554 0.020 0.000 2.788 156 T HA -0.165 4.184 4.350 -0.001 0.000 0.268 156 T C 1.799 176.477 174.700 -0.038 0.000 1.044 156 T CA 1.684 63.761 62.100 -0.039 0.000 1.139 156 T CB -0.430 68.437 68.868 -0.000 0.000 0.867 156 T HN 0.447 nan 8.240 nan 0.000 0.454 157 A N 1.324 124.158 122.820 0.024 0.000 1.978 157 A HA -0.005 4.314 4.320 -0.001 0.000 0.220 157 A C 2.195 179.801 177.584 0.037 0.000 1.170 157 A CA 1.178 53.245 52.037 0.050 0.000 0.636 157 A CB -0.766 18.288 19.000 0.090 0.000 0.810 157 A HN 0.516 nan 8.150 nan 0.000 0.448 158 L N -1.563 119.649 121.223 -0.020 0.000 2.395 158 L HA -0.034 4.305 4.340 -0.001 0.000 0.218 158 L C 2.642 179.488 176.870 -0.039 0.000 1.130 158 L CA 0.567 55.389 54.840 -0.030 0.000 0.826 158 L CB -0.343 41.653 42.059 -0.105 0.000 0.941 158 L HN 0.427 nan 8.230 nan 0.000 0.451 159 M N -1.008 118.512 119.600 -0.134 0.000 2.216 159 M HA -0.094 4.385 4.480 -0.001 0.000 0.264 159 M C 2.304 178.590 176.300 -0.023 0.000 1.080 159 M CA 1.471 56.612 55.300 -0.265 0.000 1.153 159 M CB -0.367 31.745 32.600 -0.814 0.000 1.356 159 M HN 0.125 nan 8.290 nan 0.000 0.432 160 T N 0.684 115.235 114.554 -0.005 0.000 2.737 160 T HA -0.221 4.129 4.350 -0.001 0.000 0.269 160 T C 1.536 176.327 174.700 0.153 0.000 1.040 160 T CA 1.319 63.493 62.100 0.123 0.000 1.142 160 T CB -0.350 68.565 68.868 0.079 0.000 0.861 160 T HN 0.480 nan 8.240 nan 0.000 0.456 161 Q N -0.073 119.820 119.800 0.155 0.000 2.415 161 Q HA 0.202 4.541 4.340 -0.001 0.000 0.206 161 Q C -0.377 175.762 176.000 0.232 0.000 0.946 161 Q CA -0.262 55.659 55.803 0.197 0.000 0.951 161 Q CB -0.034 28.894 28.738 0.318 0.000 1.026 161 Q HN 0.290 nan 8.270 nan 0.000 0.510 162 L N 1.666 123.022 121.223 0.221 0.000 2.360 162 L HA 0.093 4.432 4.340 -0.001 0.000 0.276 162 L C 0.182 177.135 176.870 0.138 0.000 1.121 162 L CA 0.321 55.288 54.840 0.213 0.000 0.845 162 L CB 0.628 42.849 42.059 0.269 0.000 1.143 162 L HN -0.019 nan 8.230 nan 0.000 0.452 163 D N 1.720 122.173 120.400 0.088 0.000 2.398 163 D HA 0.008 4.647 4.640 -0.001 0.000 0.247 163 D C -0.292 176.020 176.300 0.020 0.000 1.227 163 D CA -0.406 53.611 54.000 0.030 0.000 0.980 163 D CB 0.776 41.578 40.800 0.003 0.000 1.106 163 D HN 0.469 nan 8.370 nan 0.000 0.493 164 E N -0.456 119.738 120.200 -0.010 0.000 2.558 164 E HA 0.254 4.604 4.350 -0.001 0.000 0.255 164 E C 0.867 177.456 176.600 -0.017 0.000 0.968 164 E CA 1.281 57.663 56.400 -0.030 0.000 0.939 164 E CB -0.305 29.374 29.700 -0.034 0.000 0.921 164 E HN 0.601 nan 8.360 nan 0.000 0.477 165 G N 2.799 111.583 108.800 -0.025 0.000 2.162 165 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.260 165 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.260 165 G C 0.594 175.502 174.900 0.012 0.000 0.976 165 G CA 0.112 45.205 45.100 -0.011 0.000 0.655 165 G HN 0.905 nan 8.290 nan 0.000 0.533 166 G N -0.585 108.234 108.800 0.032 0.000 2.569 166 G HA2 0.552 4.512 3.960 -0.001 0.000 0.249 166 G HA3 0.552 4.512 3.960 -0.001 0.000 0.249 166 G C -0.086 174.854 174.900 0.067 0.000 1.216 166 G CA -0.256 44.881 45.100 0.062 0.000 0.845 166 G HN 0.783 nan 8.290 nan 0.000 0.568 167 I N 0.612 121.218 120.570 0.060 0.000 2.466 167 I HA 0.260 4.429 4.170 -0.001 0.000 0.289 167 I C -0.873 175.263 176.117 0.031 0.000 1.026 167 I CA -0.800 60.527 61.300 0.045 0.000 1.078 167 I CB 2.069 40.082 38.000 0.022 0.000 1.249 167 I HN 0.300 nan 8.210 nan 0.000 0.429 168 L N 8.280 129.518 121.223 0.025 0.000 2.307 168 L HA 0.683 5.022 4.340 -0.001 0.000 0.284 168 L C -1.035 175.810 176.870 -0.041 0.000 1.023 168 L CA -0.295 54.535 54.840 -0.017 0.000 0.810 168 L CB 1.677 43.724 42.059 -0.021 0.000 1.231 168 L HN 0.346 nan 8.230 nan 0.000 0.423 169 V N 6.874 126.744 119.914 -0.074 0.000 2.444 169 V HA 0.611 4.731 4.120 -0.001 0.000 0.294 169 V C -0.333 175.673 176.094 -0.147 0.000 1.022 169 V CA -0.481 61.765 62.300 -0.091 0.000 0.850 169 V CB 1.372 33.146 31.823 -0.083 0.000 0.992 169 V HN 0.864 nan 8.190 nan 0.000 0.426 170 L N 3.971 125.098 121.223 -0.159 0.000 2.518 170 L HA 0.853 5.192 4.340 -0.001 0.000 0.257 170 L C -3.035 173.703 176.870 -0.219 0.000 0.980 170 L CA -1.950 52.750 54.840 -0.234 0.000 0.837 170 L CB 3.048 44.969 42.059 -0.230 0.000 1.410 170 L HN 0.346 nan 8.230 nan 0.000 0.410 171 P HA 0.327 nan 4.420 nan 0.000 0.285 171 P C -1.136 176.086 177.300 -0.129 0.000 1.259 171 P CA -0.299 62.678 63.100 -0.205 0.000 0.794 171 P CB 2.031 33.526 31.700 -0.341 0.000 0.940 172 V N 2.362 122.257 119.914 -0.033 0.000 2.656 172 V HA 0.853 4.972 4.120 -0.001 0.000 0.307 172 V C 0.516 176.633 176.094 0.038 0.000 1.051 172 V CA 0.099 62.393 62.300 -0.010 0.000 0.893 172 V CB 1.152 32.981 31.823 0.009 0.000 0.999 172 V HN 1.099 nan 8.190 nan 0.000 0.426 173 G N 3.897 112.716 108.800 0.032 0.000 2.408 173 G HA2 0.040 4.000 3.960 -0.001 0.000 0.682 173 G HA3 0.040 4.000 3.960 -0.001 0.000 0.682 173 G C -0.453 174.465 174.900 0.031 0.000 1.303 173 G CA 0.201 45.327 45.100 0.044 0.000 0.966 173 G HN 0.613 nan 8.290 nan 0.000 0.560 174 E N -0.471 119.746 120.200 0.028 0.000 2.870 174 E HA 0.169 4.519 4.350 -0.001 0.000 0.185 174 E C 1.990 178.592 176.600 0.003 0.000 1.084 174 E CA 0.568 56.983 56.400 0.025 0.000 1.246 174 E CB 0.141 29.863 29.700 0.037 0.000 1.382 174 E HN 0.483 nan 8.360 nan 0.000 0.492 175 E N 0.536 120.739 120.200 0.004 0.000 2.005 175 E HA -0.148 4.201 4.350 -0.001 0.000 0.198 175 E C 1.074 177.648 176.600 -0.043 0.000 1.010 175 E CA 1.982 58.378 56.400 -0.007 0.000 0.825 175 E CB -0.697 29.009 29.700 0.010 0.000 0.769 175 E HN 0.477 nan 8.360 nan 0.000 0.456 176 H N 0.119 119.151 119.070 -0.063 0.000 2.511 176 H HA 0.586 5.141 4.556 -0.001 0.000 0.328 176 H C -0.637 174.487 175.328 -0.340 0.000 1.044 176 H CA -0.862 55.067 56.048 -0.199 0.000 1.212 176 H CB 0.396 30.072 29.762 -0.143 0.000 1.428 176 H HN 0.049 nan 8.280 nan 0.000 0.483 177 Q N 1.539 121.087 119.800 -0.421 0.000 2.282 177 Q HA 0.465 4.804 4.340 -0.001 0.000 0.260 177 Q C -1.351 174.324 176.000 -0.540 0.000 0.964 177 Q CA -0.601 55.012 55.803 -0.317 0.000 0.880 177 Q CB 2.047 30.736 28.738 -0.081 0.000 1.286 177 Q HN 0.808 nan 8.270 nan 0.000 0.445 178 Y N 0.825 121.152 120.300 0.045 0.000 2.425 178 Y HA 0.325 4.874 4.550 -0.001 0.000 0.344 178 Y C -0.472 175.443 175.900 0.025 0.000 0.969 178 Y CA -1.125 57.000 58.100 0.042 0.000 1.052 178 Y CB 1.152 39.627 38.460 0.026 0.000 1.215 178 Y HN 0.485 nan 8.280 nan 0.000 0.451 179 L N 4.730 126.058 121.223 0.175 0.000 2.433 179 L HA 0.266 4.605 4.340 -0.001 0.000 0.275 179 L C -0.643 176.268 176.870 0.069 0.000 1.128 179 L CA 0.048 54.937 54.840 0.081 0.000 0.875 179 L CB -0.263 41.845 42.059 0.082 0.000 1.171 179 L HN 0.529 nan 8.230 nan 0.000 0.463 180 K N 5.470 125.881 120.400 0.018 0.000 2.203 180 K HA 0.505 4.824 4.320 -0.001 0.000 0.251 180 K C -0.817 175.773 176.600 -0.017 0.000 0.944 180 K CA -0.935 55.358 56.287 0.009 0.000 0.829 180 K CB 2.340 34.843 32.500 0.005 0.000 1.125 180 K HN 0.531 nan 8.250 nan 0.000 0.430 181 R N 1.544 122.041 120.500 -0.006 0.000 2.445 181 R HA 0.411 4.750 4.340 -0.001 0.000 0.308 181 R C -1.298 175.008 176.300 0.009 0.000 0.961 181 R CA -0.625 55.472 56.100 -0.005 0.000 0.862 181 R CB 1.559 31.860 30.300 0.002 0.000 1.144 181 R HN 0.459 nan 8.270 nan 0.000 0.447 182 V N 3.930 123.854 119.914 0.018 0.000 2.531 182 V HA 0.606 4.725 4.120 -0.001 0.000 0.301 182 V C -1.253 174.898 176.094 0.095 0.000 1.034 182 V CA -0.826 61.509 62.300 0.058 0.000 0.865 182 V CB 1.698 33.547 31.823 0.044 0.000 0.995 182 V HN 0.910 nan 8.190 nan 0.000 0.424 183 R N 4.574 125.141 120.500 0.112 0.000 2.562 183 R HA 0.585 4.924 4.340 -0.001 0.000 0.298 183 R C -0.460 175.898 176.300 0.098 0.000 0.961 183 R CA -0.856 55.297 56.100 0.088 0.000 0.881 183 R CB 1.636 31.961 30.300 0.041 0.000 1.159 183 R HN 0.935 nan 8.270 nan 0.000 0.450 184 R N 3.259 123.789 120.500 0.051 0.000 2.221 184 R HA 0.220 4.560 4.340 -0.001 0.000 0.327 184 R C -0.688 175.524 176.300 -0.146 0.000 1.033 184 R CA -0.333 55.681 56.100 -0.143 0.000 0.887 184 R CB 0.749 30.978 30.300 -0.118 0.000 1.057 184 R HN 0.509 nan 8.270 nan 0.000 0.455 185 R N 4.262 124.641 120.500 -0.202 0.000 2.443 185 R HA 0.252 4.591 4.340 -0.001 0.000 0.287 185 R C -0.011 176.194 176.300 -0.158 0.000 1.425 185 R CA 0.510 56.532 56.100 -0.131 0.000 1.300 185 R CB 0.788 31.038 30.300 -0.082 0.000 1.129 185 R HN 1.000 nan 8.270 nan 0.000 0.577 186 G N 2.149 110.860 108.800 -0.148 0.000 2.557 186 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.292 186 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.292 186 G C 0.648 175.429 174.900 -0.199 0.000 1.162 186 G CA 0.085 45.104 45.100 -0.136 0.000 0.964 186 G HN 0.678 nan 8.290 nan 0.000 0.541 187 G N 1.328 110.023 108.800 -0.174 0.000 3.042 187 G HA2 0.492 4.452 3.960 -0.001 0.000 0.212 187 G HA3 0.492 4.452 3.960 -0.001 0.000 0.212 187 G C 0.566 175.306 174.900 -0.267 0.000 1.166 187 G CA 1.325 46.313 45.100 -0.186 0.000 0.767 187 G HN 1.103 nan 8.290 nan 0.000 0.546 188 E N -0.409 119.608 120.200 -0.305 0.000 2.249 188 E HA 0.660 5.009 4.350 -0.001 0.000 0.263 188 E C -1.572 174.744 176.600 -0.474 0.000 0.950 188 E CA -1.067 55.175 56.400 -0.263 0.000 0.827 188 E CB 1.557 31.205 29.700 -0.086 0.000 1.220 188 E HN -0.022 nan 8.360 nan 0.000 0.411 189 F N 0.630 120.582 119.950 0.003 0.000 2.520 189 F HA 0.449 4.975 4.527 -0.001 0.000 0.322 189 F C -0.543 175.257 175.800 -0.001 0.000 1.103 189 F CA -1.001 57.000 58.000 0.002 0.000 0.926 189 F CB 1.526 40.528 39.000 0.004 0.000 1.154 189 F HN 0.307 nan 8.300 nan 0.000 0.453 190 I N 4.356 125.023 120.570 0.161 0.000 2.389 190 I HA 0.372 4.541 4.170 -0.001 0.000 0.288 190 I C -0.494 175.672 176.117 0.081 0.000 0.999 190 I CA -0.240 61.114 61.300 0.090 0.000 1.129 190 I CB 1.263 39.289 38.000 0.043 0.000 1.288 190 I HN 0.382 nan 8.210 nan 0.000 0.444 191 I N 6.409 127.015 120.570 0.059 0.000 2.353 191 I HA 0.410 4.580 4.170 -0.001 0.000 0.293 191 I C -0.542 175.584 176.117 0.015 0.000 0.992 191 I CA -0.432 60.888 61.300 0.032 0.000 1.268 191 I CB 1.025 39.036 38.000 0.019 0.000 1.387 191 I HN 0.599 nan 8.210 nan 0.000 0.478 192 D N 3.419 123.824 120.400 0.008 0.000 2.552 192 D HA 0.359 4.998 4.640 -0.001 0.000 0.239 192 D C -1.026 175.271 176.300 -0.006 0.000 1.139 192 D CA -0.474 53.524 54.000 -0.003 0.000 0.914 192 D CB 2.109 42.909 40.800 0.001 0.000 1.461 192 D HN 0.234 nan 8.370 nan 0.000 0.462 193 T N 0.652 115.195 114.554 -0.019 0.000 2.794 193 T HA 0.401 4.751 4.350 -0.001 0.000 0.280 193 T C 1.063 175.771 174.700 0.014 0.000 0.987 193 T CA -0.510 61.581 62.100 -0.016 0.000 0.993 193 T CB 1.800 70.609 68.868 -0.098 0.000 0.939 193 T HN 0.304 nan 8.240 nan 0.000 0.449 194 V N 2.348 122.293 119.914 0.052 0.000 2.502 194 V HA 0.262 4.381 4.120 -0.001 0.000 0.234 194 V C 0.736 176.889 176.094 0.099 0.000 1.072 194 V CA 0.641 62.980 62.300 0.064 0.000 1.094 194 V CB -0.144 31.713 31.823 0.058 0.000 0.761 194 V HN 0.975 nan 8.190 nan 0.000 0.489 195 E N -0.418 119.871 120.200 0.149 0.000 2.423 195 E HA 0.651 5.000 4.350 -0.001 0.000 0.280 195 E C -0.962 175.782 176.600 0.241 0.000 1.030 195 E CA -0.658 55.852 56.400 0.183 0.000 0.812 195 E CB 1.913 31.712 29.700 0.166 0.000 1.313 195 E HN 0.256 nan 8.360 nan 0.000 0.456 196 A N 0.786 123.738 122.820 0.220 0.000 2.445 196 A HA 0.538 4.857 4.320 -0.001 0.000 0.242 196 A C 0.330 177.951 177.584 0.062 0.000 1.075 196 A CA 0.200 52.295 52.037 0.097 0.000 0.777 196 A CB 0.146 19.171 19.000 0.041 0.000 1.013 196 A HN 0.985 nan 8.150 nan 0.000 0.493 197 V N -0.572 119.346 119.914 0.006 0.000 3.206 197 V HA 0.901 5.020 4.120 -0.001 0.000 0.305 197 V C -1.042 175.065 176.094 0.023 0.000 1.257 197 V CA -1.314 61.034 62.300 0.081 0.000 1.057 197 V CB 2.150 34.156 31.823 0.306 0.000 1.075 197 V HN 0.803 nan 8.190 nan 0.000 0.443 198 R N 1.163 121.628 120.500 -0.058 0.000 2.539 198 R HA 0.700 5.039 4.340 -0.001 0.000 0.295 198 R C -1.979 174.154 176.300 -0.277 0.000 1.138 198 R CA -0.204 55.837 56.100 -0.098 0.000 0.936 198 R CB 1.271 31.497 30.300 -0.123 0.000 1.182 198 R HN 0.835 nan 8.270 nan 0.000 0.459 199 F N 0.565 120.490 119.950 -0.042 0.000 2.603 199 F HA 0.481 5.007 4.527 -0.001 0.000 0.317 199 F C 0.816 176.600 175.800 -0.028 0.000 1.066 199 F CA -1.158 56.820 58.000 -0.036 0.000 0.941 199 F CB 1.650 40.626 39.000 -0.040 0.000 1.291 199 F HN 0.155 nan 8.300 nan 0.000 0.472 200 V N 0.061 120.085 119.914 0.182 0.000 3.096 200 V HA 0.406 4.525 4.120 -0.001 0.000 0.306 200 V C -2.636 173.522 176.094 0.108 0.000 1.088 200 V CA -1.718 60.646 62.300 0.106 0.000 1.129 200 V CB -0.060 31.810 31.823 0.078 0.000 1.014 200 V HN 0.487 nan 8.190 nan 0.000 0.486 201 P HA 0.285 nan 4.420 nan 0.000 0.272 201 P C -0.710 176.644 177.300 0.090 0.000 1.223 201 P CA -0.365 62.787 63.100 0.086 0.000 0.784 201 P CB 0.444 32.198 31.700 0.089 0.000 0.923 202 L N 4.217 125.498 121.223 0.097 0.000 2.312 202 L HA 0.181 4.520 4.340 -0.001 0.000 0.287 202 L C -0.743 176.352 176.870 0.376 0.000 1.091 202 L CA -0.228 54.682 54.840 0.116 0.000 0.846 202 L CB -0.107 41.878 42.059 -0.123 0.000 1.219 202 L HN 0.031 nan 8.230 nan 0.000 0.439 203 V N 4.059 124.134 119.914 0.268 0.000 2.488 203 V HA 0.202 4.321 4.120 -0.001 0.000 0.277 203 V C 0.566 176.792 176.094 0.219 0.000 1.046 203 V CA -0.465 61.963 62.300 0.213 0.000 0.986 203 V CB 0.894 32.781 31.823 0.106 0.000 0.989 203 V HN 0.625 nan 8.190 nan 0.000 0.475 204 K N 3.114 123.507 120.400 -0.011 0.000 2.118 204 K HA 0.711 5.030 4.320 -0.001 0.000 0.267 204 K C 0.660 177.158 176.600 -0.171 0.000 0.991 204 K CA 0.468 56.564 56.287 -0.318 0.000 0.916 204 K CB 0.912 32.862 32.500 -0.916 0.000 1.041 204 K HN 1.678 nan 8.250 nan 0.000 0.455 205 G N 0.030 108.743 108.800 -0.145 0.000 2.516 205 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.220 205 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.220 205 G C 0.138 174.999 174.900 -0.065 0.000 1.165 205 G CA 0.264 45.300 45.100 -0.107 0.000 1.013 205 G HN 1.274 nan 8.290 nan 0.000 0.590 206 E N 0.341 120.509 120.200 -0.054 0.000 2.568 206 E HA 0.440 4.790 4.350 -0.001 0.000 0.262 206 E C 1.022 177.602 176.600 -0.033 0.000 0.961 206 E CA 0.952 57.328 56.400 -0.040 0.000 0.945 206 E CB -0.050 29.635 29.700 -0.026 0.000 0.924 206 E HN 1.004 nan 8.360 nan 0.000 0.467 207 L N 0.345 121.539 121.223 -0.049 0.000 2.479 207 L HA 0.741 5.081 4.340 -0.001 0.000 0.249 207 L C 0.877 177.775 176.870 0.047 0.000 1.178 207 L CA -0.211 54.599 54.840 -0.051 0.000 0.811 207 L CB 1.135 43.056 42.059 -0.231 0.000 1.187 207 L HN 0.858 nan 8.230 nan 0.000 0.480 208 A N 0.000 122.900 122.820 0.133 0.000 2.254 208 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 208 A CA 0.000 52.114 52.037 0.128 0.000 0.836 208 A CB 0.000 19.048 19.000 0.080 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486