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 3f4w_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLQLALDEL TLPEAMVFMD KVVDDVDIIE VGTPFLIREG VNAIKAIKEK DATA SEQUENCE YPHKEVLADA KIMDGGHFES QLLFDAGADY VTVLGVTDVL TIQSCIRAAK DATA SEQUENCE EAGKQVVVDM ICVDDLPARV RLLEEAGADM LAVHTGTDQQ AAGRKPIDDL DATA SEQUENCE ITMLKVRRKA RIAVAGGISS QTVKDYALLG PDVVIVGSAI THAADPAGEA DATA SEQUENCE RKISQVLLQH H 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 2.495 122.890 120.400 -0.007 0.000 2.098 2 K HA 0.622 4.944 4.320 0.005 0.000 0.261 2 K C -1.001 175.579 176.600 -0.032 0.000 0.987 2 K CA -0.855 55.423 56.287 -0.014 0.000 0.916 2 K CB 1.629 34.117 32.500 -0.020 0.000 1.039 2 K HN 0.535 nan 8.250 nan 0.000 0.455 3 L N 2.540 123.745 121.223 -0.029 0.000 2.265 3 L HA 0.205 4.548 4.340 0.005 0.000 0.289 3 L C -0.686 176.152 176.870 -0.052 0.000 1.033 3 L CA 0.119 54.935 54.840 -0.040 0.000 0.814 3 L CB 1.157 43.200 42.059 -0.026 0.000 1.203 3 L HN 0.574 nan 8.230 nan 0.000 0.423 4 Q N 4.220 123.975 119.800 -0.076 0.000 2.307 4 Q HA 0.494 4.836 4.340 0.005 0.000 0.262 4 Q C -1.614 174.344 176.000 -0.069 0.000 0.961 4 Q CA -0.824 54.928 55.803 -0.086 0.000 0.882 4 Q CB 1.692 30.350 28.738 -0.134 0.000 1.264 4 Q HN 0.726 nan 8.270 nan 0.000 0.446 5 L N 3.923 125.120 121.223 -0.044 0.000 2.276 5 L HA 0.633 4.976 4.340 0.005 0.000 0.286 5 L C -1.071 175.790 176.870 -0.015 0.000 1.024 5 L CA -0.134 54.694 54.840 -0.020 0.000 0.826 5 L CB 1.162 43.229 42.059 0.014 0.000 1.211 5 L HN 0.718 nan 8.230 nan 0.000 0.422 6 A N 6.191 128.991 122.820 -0.033 0.000 2.347 6 A HA 0.540 4.863 4.320 0.005 0.000 0.287 6 A C -0.742 176.826 177.584 -0.025 0.000 1.199 6 A CA -0.442 51.579 52.037 -0.026 0.000 0.851 6 A CB -0.184 18.788 19.000 -0.048 0.000 1.118 6 A HN 0.571 nan 8.150 nan 0.000 0.525 7 L N 3.885 125.124 121.223 0.026 0.000 2.270 7 L HA 0.289 4.632 4.340 0.005 0.000 0.286 7 L C 0.178 177.064 176.870 0.027 0.000 1.059 7 L CA 0.237 55.068 54.840 -0.015 0.000 0.839 7 L CB 0.173 42.278 42.059 0.077 0.000 1.221 7 L HN 0.704 nan 8.230 nan 0.000 0.431 8 D N 0.916 121.274 120.400 -0.070 0.000 2.414 8 D HA 0.008 4.650 4.640 0.005 0.000 0.237 8 D C 1.003 177.262 176.300 -0.069 0.000 0.975 8 D CA 0.923 54.914 54.000 -0.014 0.000 0.917 8 D CB 0.655 41.449 40.800 -0.009 0.000 1.061 8 D HN 0.525 nan 8.370 nan 0.000 0.480 9 E N 0.036 120.142 120.200 -0.156 0.000 2.501 9 E HA 0.204 4.557 4.350 0.005 0.000 0.201 9 E C 0.101 176.555 176.600 -0.243 0.000 1.016 9 E CA -0.134 56.179 56.400 -0.145 0.000 0.920 9 E CB 0.899 30.554 29.700 -0.075 0.000 1.023 9 E HN 0.148 nan 8.360 nan 0.000 0.474 10 L N 1.551 122.521 121.223 -0.421 0.000 2.399 10 L HA 0.223 4.566 4.340 0.005 0.000 0.266 10 L C 0.983 177.484 176.870 -0.615 0.000 1.114 10 L CA -0.594 53.949 54.840 -0.495 0.000 0.804 10 L CB 0.928 42.648 42.059 -0.565 0.000 1.146 10 L HN 0.052 nan 8.230 nan 0.000 0.451 11 T N -1.429 112.909 114.554 -0.360 0.000 2.849 11 T HA 0.164 4.517 4.350 0.005 0.000 0.284 11 T C 1.237 175.809 174.700 -0.214 0.000 1.004 11 T CA -0.698 61.269 62.100 -0.223 0.000 1.021 11 T CB 1.116 69.941 68.868 -0.072 0.000 1.013 11 T HN 0.547 nan 8.240 nan 0.000 0.527 12 L N 1.096 122.382 121.223 0.105 0.000 2.012 12 L HA -0.010 4.332 4.340 0.005 0.000 0.210 12 L C -0.580 176.368 176.870 0.131 0.000 1.073 12 L CA 1.842 56.848 54.840 0.277 0.000 0.748 12 L CB -1.305 40.930 42.059 0.295 0.000 0.891 12 L HN 0.580 nan 8.230 nan 0.000 0.431 13 P HA -0.148 nan 4.420 nan 0.000 0.217 13 P C 1.162 178.488 177.300 0.043 0.000 1.150 13 P CA 1.267 64.401 63.100 0.056 0.000 0.832 13 P CB 0.055 31.777 31.700 0.037 0.000 0.787 14 E N -0.362 119.835 120.200 -0.005 0.000 2.072 14 E HA -0.119 4.233 4.350 0.005 0.000 0.191 14 E C 2.100 178.710 176.600 0.018 0.000 0.985 14 E CA 1.137 57.527 56.400 -0.018 0.000 0.801 14 E CB -0.526 29.116 29.700 -0.098 0.000 0.750 14 E HN 0.143 nan 8.360 nan 0.000 0.452 15 A N 1.312 124.116 122.820 -0.027 0.000 1.902 15 A HA -0.179 4.144 4.320 0.005 0.000 0.217 15 A C 2.162 179.869 177.584 0.205 0.000 1.181 15 A CA 1.226 53.299 52.037 0.061 0.000 0.623 15 A CB -0.299 18.733 19.000 0.054 0.000 0.818 15 A HN 0.112 nan 8.150 nan 0.000 0.443 16 M N -0.457 119.259 119.600 0.193 0.000 2.159 16 M HA -0.094 4.389 4.480 0.005 0.000 0.263 16 M C 2.178 178.593 176.300 0.192 0.000 1.063 16 M CA 1.235 56.664 55.300 0.214 0.000 1.110 16 M CB -1.267 31.420 32.600 0.145 0.000 1.374 16 M HN 0.246 nan 8.290 nan 0.000 0.411 17 V N -0.429 119.574 119.914 0.148 0.000 2.379 17 V HA -0.232 3.891 4.120 0.005 0.000 0.245 17 V C 2.208 178.382 176.094 0.133 0.000 1.044 17 V CA 1.402 63.775 62.300 0.121 0.000 1.036 17 V CB -0.797 31.083 31.823 0.095 0.000 0.664 17 V HN 0.262 nan 8.190 nan 0.000 0.453 18 F N -0.055 119.906 119.950 0.019 0.000 2.134 18 F HA -0.206 4.323 4.527 0.004 0.000 0.299 18 F C 2.374 178.173 175.800 -0.003 0.000 1.097 18 F CA 1.663 59.659 58.000 -0.007 0.000 1.264 18 F CB -0.149 38.825 39.000 -0.045 0.000 1.001 18 F HN 0.045 nan 8.300 nan 0.000 0.479 19 M N 0.179 119.837 119.600 0.097 0.000 2.202 19 M HA -0.215 4.268 4.480 0.005 0.000 0.262 19 M C 1.612 177.840 176.300 -0.120 0.000 1.063 19 M CA 1.362 56.628 55.300 -0.057 0.000 1.097 19 M CB -1.361 31.208 32.600 -0.053 0.000 1.382 19 M HN 0.109 nan 8.290 nan 0.000 0.413 20 D N 0.247 120.658 120.400 0.019 0.000 2.309 20 D HA -0.122 4.520 4.640 0.005 0.000 0.212 20 D C 1.841 178.089 176.300 -0.086 0.000 0.968 20 D CA 0.911 54.930 54.000 0.032 0.000 0.882 20 D CB -0.050 40.792 40.800 0.070 0.000 0.918 20 D HN 0.432 nan 8.370 nan 0.000 0.503 21 K N -0.106 120.160 120.400 -0.222 0.000 2.243 21 K HA -0.007 4.316 4.320 0.005 0.000 0.201 21 K C 1.818 178.261 176.600 -0.261 0.000 1.051 21 K CA 0.682 56.808 56.287 -0.269 0.000 0.970 21 K CB 0.708 32.953 32.500 -0.425 0.000 0.755 21 K HN 0.144 nan 8.250 nan 0.000 0.465 22 V N -4.051 115.684 119.914 -0.299 0.000 3.485 22 V HA 0.114 4.237 4.120 0.005 0.000 0.280 22 V C 1.555 177.553 176.094 -0.160 0.000 1.495 22 V CA -0.158 62.007 62.300 -0.225 0.000 1.018 22 V CB 0.292 31.958 31.823 -0.261 0.000 0.818 22 V HN -0.050 nan 8.190 nan 0.000 0.436 23 V N 1.955 121.759 119.914 -0.184 0.000 2.380 23 V HA -0.268 3.855 4.120 0.005 0.000 0.251 23 V C 2.301 178.331 176.094 -0.106 0.000 1.063 23 V CA 3.134 65.314 62.300 -0.200 0.000 1.055 23 V CB -0.485 31.136 31.823 -0.335 0.000 0.657 23 V HN 0.654 nan 8.190 nan 0.000 0.455 24 D N -0.132 120.229 120.400 -0.066 0.000 2.263 24 D HA -0.095 4.548 4.640 0.005 0.000 0.208 24 D C 1.410 177.690 176.300 -0.032 0.000 0.971 24 D CA 1.235 55.215 54.000 -0.034 0.000 0.867 24 D CB -0.178 40.608 40.800 -0.023 0.000 0.929 24 D HN 0.542 nan 8.370 nan 0.000 0.492 25 D N -0.318 120.055 120.400 -0.045 0.000 2.369 25 D HA 0.033 4.675 4.640 0.005 0.000 0.211 25 D C 0.395 176.677 176.300 -0.031 0.000 1.077 25 D CA 0.028 54.009 54.000 -0.032 0.000 0.842 25 D CB 0.969 41.749 40.800 -0.032 0.000 0.947 25 D HN 0.095 nan 8.370 nan 0.000 0.509 26 V N -2.009 117.880 119.914 -0.042 0.000 2.667 26 V HA 0.474 4.597 4.120 0.005 0.000 0.308 26 V C 0.360 176.439 176.094 -0.025 0.000 1.048 26 V CA -0.592 61.686 62.300 -0.038 0.000 0.928 26 V CB 2.832 34.624 31.823 -0.053 0.000 1.004 26 V HN -0.251 nan 8.190 nan 0.000 0.444 27 D N 2.587 122.979 120.400 -0.014 0.000 2.431 27 D HA 0.300 4.943 4.640 0.005 0.000 0.235 27 D C 0.374 176.685 176.300 0.018 0.000 0.980 27 D CA 1.164 55.168 54.000 0.007 0.000 0.912 27 D CB 0.980 41.785 40.800 0.008 0.000 1.056 27 D HN 0.553 nan 8.370 nan 0.000 0.494 28 I N 1.829 122.395 120.570 -0.008 0.000 2.436 28 I HA 0.286 4.459 4.170 0.005 0.000 0.289 28 I C -0.413 175.696 176.117 -0.013 0.000 1.010 28 I CA -0.623 60.676 61.300 -0.001 0.000 1.098 28 I CB 2.691 40.646 38.000 -0.075 0.000 1.266 28 I HN -0.295 nan 8.210 nan 0.000 0.434 29 I N 5.708 126.286 120.570 0.013 0.000 2.312 29 I HA 0.200 4.373 4.170 0.005 0.000 0.291 29 I C 0.332 176.467 176.117 0.030 0.000 1.031 29 I CA -0.174 61.133 61.300 0.013 0.000 1.293 29 I CB 0.932 38.940 38.000 0.012 0.000 1.403 29 I HN 0.628 nan 8.210 nan 0.000 0.484 30 E N 6.754 126.967 120.200 0.022 0.000 2.134 30 E HA 0.296 4.649 4.350 0.005 0.000 0.278 30 E C -1.175 175.465 176.600 0.067 0.000 0.959 30 E CA -0.695 55.716 56.400 0.019 0.000 0.783 30 E CB 1.528 31.216 29.700 -0.021 0.000 1.095 30 E HN 0.357 nan 8.360 nan 0.000 0.399 31 V N 5.042 124.979 119.914 0.037 0.000 2.387 31 V HA 0.214 4.337 4.120 0.005 0.000 0.260 31 V C 1.019 177.145 176.094 0.053 0.000 1.054 31 V CA -0.024 62.292 62.300 0.026 0.000 0.967 31 V CB 0.573 32.260 31.823 -0.227 0.000 1.036 31 V HN 0.754 nan 8.190 nan 0.000 0.481 32 G N 3.750 112.654 108.800 0.172 0.000 2.636 32 G HA2 0.244 4.207 3.960 0.005 0.000 0.246 32 G HA3 0.244 4.207 3.960 0.005 0.000 0.246 32 G C 1.061 176.025 174.900 0.107 0.000 1.216 32 G CA 0.185 45.354 45.100 0.115 0.000 0.854 32 G HN 0.650 nan 8.290 nan 0.000 0.572 33 T N 2.112 116.708 114.554 0.071 0.000 2.684 33 T HA -0.107 4.245 4.350 0.005 0.000 0.267 33 T C -0.218 174.525 174.700 0.071 0.000 1.036 33 T CA 1.915 64.046 62.100 0.052 0.000 1.148 33 T CB -0.747 68.147 68.868 0.043 0.000 0.863 33 T HN 0.361 nan 8.240 nan 0.000 0.436 34 P HA -0.022 nan 4.420 nan 0.000 0.218 34 P C 1.224 178.621 177.300 0.162 0.000 1.149 34 P CA 0.550 63.704 63.100 0.089 0.000 0.817 34 P CB -0.127 31.610 31.700 0.061 0.000 0.785 35 F N 0.326 120.268 119.950 -0.013 0.000 2.113 35 F HA -0.092 4.437 4.527 0.004 0.000 0.297 35 F C 1.993 177.788 175.800 -0.008 0.000 1.103 35 F CA 0.972 58.964 58.000 -0.014 0.000 1.248 35 F CB -1.284 37.704 39.000 -0.020 0.000 0.999 35 F HN -0.229 nan 8.300 nan 0.000 0.475 36 L N -0.186 121.048 121.223 0.019 0.000 2.012 36 L HA -0.291 4.052 4.340 0.005 0.000 0.210 36 L C 2.522 179.384 176.870 -0.014 0.000 1.073 36 L CA 1.088 55.873 54.840 -0.092 0.000 0.748 36 L CB -0.582 41.430 42.059 -0.078 0.000 0.891 36 L HN 0.101 nan 8.230 nan 0.000 0.431 37 I N -0.520 120.070 120.570 0.033 0.000 2.286 37 I HA -0.291 3.882 4.170 0.005 0.000 0.248 37 I C 2.646 178.793 176.117 0.050 0.000 1.115 37 I CA 1.331 62.652 61.300 0.035 0.000 1.392 37 I CB -1.146 36.877 38.000 0.038 0.000 1.065 37 I HN 0.364 nan 8.210 nan 0.000 0.418 38 R N 0.675 121.229 120.500 0.091 0.000 2.070 38 R HA -0.210 4.133 4.340 0.005 0.000 0.233 38 R C 2.120 178.476 176.300 0.095 0.000 1.137 38 R CA 1.829 57.990 56.100 0.102 0.000 0.945 38 R CB 0.085 30.477 30.300 0.155 0.000 0.845 38 R HN 0.144 nan 8.270 nan 0.000 0.430 39 E N -1.154 119.110 120.200 0.107 0.000 2.290 39 E HA 0.190 4.542 4.350 0.005 0.000 0.197 39 E C 0.168 176.770 176.600 0.002 0.000 0.948 39 E CA 0.798 57.243 56.400 0.076 0.000 0.895 39 E CB 0.901 30.672 29.700 0.117 0.000 0.865 39 E HN 0.539 nan 8.360 nan 0.000 0.486 40 G N -0.468 108.313 108.800 -0.032 0.000 2.725 40 G HA2 -0.286 3.677 3.960 0.005 0.000 0.220 40 G HA3 -0.286 3.677 3.960 0.005 0.000 0.220 40 G C 0.780 175.624 174.900 -0.093 0.000 1.357 40 G CA -0.344 44.727 45.100 -0.048 0.000 0.866 40 G HN 0.143 nan 8.290 nan 0.000 0.548 41 V N 1.396 121.263 119.914 -0.078 0.000 2.688 41 V HA -0.199 3.924 4.120 0.005 0.000 0.256 41 V C 2.700 178.739 176.094 -0.091 0.000 1.084 41 V CA 2.625 64.869 62.300 -0.094 0.000 1.103 41 V CB -0.644 31.133 31.823 -0.077 0.000 0.688 41 V HN 0.766 nan 8.190 nan 0.000 0.480 42 N N 0.268 118.927 118.700 -0.068 0.000 2.272 42 N HA -0.208 4.534 4.740 0.005 0.000 0.185 42 N C 1.876 177.343 175.510 -0.071 0.000 1.014 42 N CA 1.406 54.426 53.050 -0.050 0.000 0.870 42 N CB 0.028 38.502 38.487 -0.022 0.000 0.975 42 N HN 0.510 nan 8.380 nan 0.000 0.433 43 A N 1.650 124.384 122.820 -0.143 0.000 1.908 43 A HA -0.118 4.204 4.320 0.005 0.000 0.218 43 A C 2.157 179.623 177.584 -0.197 0.000 1.181 43 A CA 0.916 52.802 52.037 -0.251 0.000 0.627 43 A CB -0.449 18.130 19.000 -0.702 0.000 0.818 43 A HN 0.296 nan 8.150 nan 0.000 0.445 44 I N -0.453 120.008 120.570 -0.181 0.000 2.179 44 I HA -0.211 3.962 4.170 0.005 0.000 0.242 44 I C 2.343 178.432 176.117 -0.047 0.000 1.088 44 I CA 1.831 63.068 61.300 -0.106 0.000 1.357 44 I CB -1.216 36.724 38.000 -0.101 0.000 1.051 44 I HN 0.281 nan 8.210 nan 0.000 0.409 45 K N 1.010 121.381 120.400 -0.047 0.000 2.026 45 K HA -0.103 4.219 4.320 0.005 0.000 0.208 45 K C 2.260 178.852 176.600 -0.012 0.000 1.048 45 K CA 1.696 57.967 56.287 -0.026 0.000 0.929 45 K CB -0.366 32.117 32.500 -0.028 0.000 0.713 45 K HN 0.324 nan 8.250 nan 0.000 0.439 46 A N 0.742 123.558 122.820 -0.007 0.000 1.877 46 A HA -0.157 4.165 4.320 0.005 0.000 0.216 46 A C 2.168 179.770 177.584 0.030 0.000 1.186 46 A CA 1.497 53.540 52.037 0.010 0.000 0.620 46 A CB -0.627 18.392 19.000 0.032 0.000 0.822 46 A HN 0.224 nan 8.150 nan 0.000 0.443 47 I N -1.032 119.580 120.570 0.071 0.000 2.286 47 I HA -0.187 3.985 4.170 0.005 0.000 0.245 47 I C 2.477 178.689 176.117 0.158 0.000 1.104 47 I CA 1.681 63.082 61.300 0.169 0.000 1.397 47 I CB -0.128 37.986 38.000 0.190 0.000 1.072 47 I HN 0.214 nan 8.210 nan 0.000 0.417 48 K N 1.240 121.689 120.400 0.082 0.000 2.211 48 K HA -0.211 4.112 4.320 0.005 0.000 0.203 48 K C 1.942 178.551 176.600 0.015 0.000 1.050 48 K CA 1.401 57.724 56.287 0.061 0.000 0.945 48 K CB -0.133 32.384 32.500 0.029 0.000 0.732 48 K HN 0.308 nan 8.250 nan 0.000 0.451 49 E N 0.003 120.195 120.200 -0.013 0.000 2.107 49 E HA -0.177 4.176 4.350 0.005 0.000 0.191 49 E C 1.756 178.296 176.600 -0.101 0.000 0.982 49 E CA 0.974 57.344 56.400 -0.049 0.000 0.809 49 E CB 0.030 29.704 29.700 -0.044 0.000 0.756 49 E HN 0.248 nan 8.360 nan 0.000 0.459 50 K N -0.623 119.678 120.400 -0.165 0.000 2.167 50 K HA -0.073 4.250 4.320 0.005 0.000 0.203 50 K C -0.139 176.134 176.600 -0.545 0.000 1.052 50 K CA 0.709 56.750 56.287 -0.410 0.000 0.956 50 K CB 0.235 32.371 32.500 -0.607 0.000 0.735 50 K HN 0.093 nan 8.250 nan 0.000 0.451 51 Y N 0.099 120.415 120.300 0.027 0.000 2.747 51 Y HA 0.299 4.852 4.550 0.006 0.000 0.362 51 Y C -2.201 173.706 175.900 0.011 0.000 1.026 51 Y CA -2.551 55.574 58.100 0.042 0.000 1.135 51 Y CB 1.290 39.783 38.460 0.055 0.000 1.175 51 Y HN 0.121 nan 8.280 nan 0.000 0.643 52 P HA -0.121 nan 4.420 nan 0.000 0.220 52 P C 0.565 177.764 177.300 -0.168 0.000 1.148 52 P CA 1.712 64.739 63.100 -0.122 0.000 0.803 52 P CB 0.219 31.753 31.700 -0.277 0.000 0.782 53 H N -2.135 116.987 119.070 0.086 0.000 2.539 53 H HA 0.164 4.722 4.556 0.005 0.000 0.269 53 H C 0.408 175.781 175.328 0.075 0.000 0.980 53 H CA 0.264 56.353 56.048 0.068 0.000 1.152 53 H CB 0.105 29.903 29.762 0.060 0.000 1.407 53 H HN -0.094 nan 8.280 nan 0.000 0.564 54 K N 1.366 121.873 120.400 0.178 0.000 2.138 54 K HA 0.209 4.532 4.320 0.005 0.000 0.263 54 K C -0.026 176.643 176.600 0.115 0.000 0.965 54 K CA -0.367 55.999 56.287 0.132 0.000 0.868 54 K CB 1.820 34.384 32.500 0.107 0.000 1.083 54 K HN 0.331 nan 8.250 nan 0.000 0.443 55 E N 1.124 121.397 120.200 0.122 0.000 2.373 55 E HA 0.168 4.521 4.350 0.005 0.000 0.267 55 E C -0.575 176.124 176.600 0.166 0.000 1.032 55 E CA -0.329 56.170 56.400 0.165 0.000 0.889 55 E CB 1.133 31.001 29.700 0.279 0.000 0.984 55 E HN 0.096 nan 8.360 nan 0.000 0.425 56 V N 4.227 124.246 119.914 0.175 0.000 2.495 56 V HA 0.235 4.358 4.120 0.005 0.000 0.298 56 V C -0.785 175.433 176.094 0.207 0.000 1.031 56 V CA -0.892 61.495 62.300 0.145 0.000 0.871 56 V CB 1.563 33.442 31.823 0.092 0.000 0.988 56 V HN 0.408 nan 8.190 nan 0.000 0.432 57 L N 5.076 126.390 121.223 0.151 0.000 2.313 57 L HA 0.891 5.234 4.340 0.005 0.000 0.283 57 L C 0.141 177.034 176.870 0.037 0.000 1.013 57 L CA -0.923 54.003 54.840 0.143 0.000 0.816 57 L CB 1.099 43.183 42.059 0.041 0.000 1.236 57 L HN 0.732 nan 8.230 nan 0.000 0.419 58 A N 3.403 126.224 122.820 0.002 0.000 2.279 58 A HA 0.354 4.676 4.320 0.005 0.000 0.306 58 A C -0.140 177.414 177.584 -0.051 0.000 1.300 58 A CA -0.454 51.545 52.037 -0.062 0.000 0.925 58 A CB -0.245 18.680 19.000 -0.125 0.000 1.152 58 A HN 0.730 nan 8.150 nan 0.000 0.544 59 D N 3.355 123.734 120.400 -0.035 0.000 2.688 59 D HA 0.385 5.028 4.640 0.005 0.000 0.228 59 D C 1.224 177.515 176.300 -0.015 0.000 1.116 59 D CA 0.612 54.603 54.000 -0.016 0.000 1.023 59 D CB 0.160 40.962 40.800 0.003 0.000 1.100 59 D HN 0.493 nan 8.370 nan 0.000 0.487 60 A N 2.256 125.054 122.820 -0.037 0.000 2.066 60 A HA -0.055 4.268 4.320 0.005 0.000 0.218 60 A C 1.193 178.771 177.584 -0.010 0.000 1.157 60 A CA 0.282 52.298 52.037 -0.035 0.000 0.670 60 A CB -0.277 18.683 19.000 -0.066 0.000 0.804 60 A HN 0.519 nan 8.150 nan 0.000 0.453 61 K N -0.568 119.832 120.400 0.001 0.000 3.278 61 K HA -0.168 4.155 4.320 0.005 0.000 0.270 61 K C -0.718 175.888 176.600 0.010 0.000 0.955 61 K CA 0.458 56.755 56.287 0.016 0.000 0.723 61 K CB -1.662 30.854 32.500 0.026 0.000 1.382 61 K HN 0.633 nan 8.250 nan 0.000 0.461 62 I N 0.684 121.256 120.570 0.003 0.000 2.775 62 I HA -0.179 3.994 4.170 0.005 0.000 0.290 62 I C 1.507 177.635 176.117 0.017 0.000 1.203 62 I CA 0.552 61.856 61.300 0.008 0.000 1.433 62 I CB 0.407 38.408 38.000 0.002 0.000 1.354 62 I HN 0.356 nan 8.210 nan 0.000 0.579 63 M N 3.604 123.216 119.600 0.019 0.000 2.329 63 M HA 0.293 4.776 4.480 0.005 0.000 0.281 63 M C -0.459 175.855 176.300 0.023 0.000 1.088 63 M CA 0.702 56.014 55.300 0.019 0.000 1.108 63 M CB 0.480 33.089 32.600 0.014 0.000 1.657 63 M HN 0.622 nan 8.290 nan 0.000 0.579 64 D N -1.742 118.674 120.400 0.028 0.000 2.671 64 D HA 0.527 5.170 4.640 0.005 0.000 0.273 64 D C -0.160 176.169 176.300 0.048 0.000 1.264 64 D CA 0.732 54.751 54.000 0.031 0.000 0.788 64 D CB 1.170 41.981 40.800 0.019 0.000 1.324 64 D HN 0.199 nan 8.370 nan 0.000 0.424 65 G N 0.330 109.162 108.800 0.054 0.000 2.338 65 G HA2 -0.168 3.795 3.960 0.005 0.000 0.296 65 G HA3 -0.168 3.795 3.960 0.005 0.000 0.296 65 G C 1.023 176.005 174.900 0.137 0.000 1.040 65 G CA 1.140 46.292 45.100 0.087 0.000 1.004 65 G HN 0.777 nan 8.290 nan 0.000 0.509 66 G N -0.397 108.473 108.800 0.116 0.000 2.514 66 G HA2 -0.315 3.648 3.960 0.005 0.000 0.217 66 G HA3 -0.315 3.648 3.960 0.005 0.000 0.217 66 G C 1.356 176.337 174.900 0.134 0.000 1.198 66 G CA 1.584 46.748 45.100 0.106 0.000 0.780 66 G HN 0.675 nan 8.290 nan 0.000 0.565 67 H N -0.357 118.775 119.070 0.104 0.000 2.321 67 H HA -0.059 4.500 4.556 0.005 0.000 0.300 67 H C 2.307 177.706 175.328 0.118 0.000 1.087 67 H CA 1.567 57.679 56.048 0.108 0.000 1.319 67 H CB -0.300 29.523 29.762 0.103 0.000 1.379 67 H HN 0.318 nan 8.280 nan 0.000 0.501 68 F N 1.649 121.713 119.950 0.190 0.000 2.069 68 F HA -0.180 4.350 4.527 0.005 0.000 0.298 68 F C 2.796 178.618 175.800 0.037 0.000 1.113 68 F CA 2.148 60.220 58.000 0.120 0.000 1.214 68 F CB -0.255 38.790 39.000 0.075 0.000 0.978 68 F HN 0.225 nan 8.300 nan 0.000 0.474 69 E N -0.640 119.668 120.200 0.180 0.000 2.106 69 E HA -0.159 4.194 4.350 0.005 0.000 0.192 69 E C 2.220 178.736 176.600 -0.141 0.000 0.984 69 E CA 1.292 57.707 56.400 0.026 0.000 0.806 69 E CB -0.147 29.600 29.700 0.079 0.000 0.750 69 E HN 0.380 nan 8.360 nan 0.000 0.458 70 S N 0.412 116.024 115.700 -0.147 0.000 2.368 70 S HA -0.208 4.264 4.470 0.005 0.000 0.225 70 S C 1.890 176.309 174.600 -0.301 0.000 1.030 70 S CA 1.219 59.240 58.200 -0.299 0.000 0.999 70 S CB -0.240 62.864 63.200 -0.160 0.000 0.844 70 S HN 0.342 nan 8.310 nan 0.000 0.459 71 Q N 0.362 120.062 119.800 -0.167 0.000 2.084 71 Q HA -0.132 4.211 4.340 0.005 0.000 0.202 71 Q C 2.233 178.150 176.000 -0.139 0.000 0.978 71 Q CA 1.215 56.969 55.803 -0.082 0.000 0.844 71 Q CB -0.236 28.449 28.738 -0.089 0.000 0.898 71 Q HN 0.438 nan 8.270 nan 0.000 0.426 72 L N 0.343 121.405 121.223 -0.269 0.000 2.012 72 L HA -0.218 4.124 4.340 0.005 0.000 0.210 72 L C 1.937 178.696 176.870 -0.185 0.000 1.073 72 L CA 1.520 56.206 54.840 -0.256 0.000 0.748 72 L CB -0.535 41.339 42.059 -0.308 0.000 0.891 72 L HN 0.258 nan 8.230 nan 0.000 0.431 73 L N -1.302 119.772 121.223 -0.248 0.000 2.056 73 L HA -0.132 4.210 4.340 0.005 0.000 0.207 73 L C 2.380 179.118 176.870 -0.220 0.000 1.078 73 L CA 1.663 56.334 54.840 -0.281 0.000 0.749 73 L CB -1.423 40.381 42.059 -0.424 0.000 0.901 73 L HN 0.197 nan 8.230 nan 0.000 0.433 74 F N 0.225 120.115 119.950 -0.101 0.000 2.146 74 F HA -0.138 4.392 4.527 0.004 0.000 0.298 74 F C 2.358 178.105 175.800 -0.089 0.000 1.096 74 F CA 0.814 58.757 58.000 -0.096 0.000 1.275 74 F CB -0.875 38.059 39.000 -0.111 0.000 1.008 74 F HN 0.158 nan 8.300 nan 0.000 0.480 75 D N 0.043 120.492 120.400 0.081 0.000 2.182 75 D HA -0.134 4.509 4.640 0.005 0.000 0.201 75 D C 2.262 178.559 176.300 -0.004 0.000 0.986 75 D CA 1.330 55.339 54.000 0.016 0.000 0.847 75 D CB -0.464 40.319 40.800 -0.027 0.000 0.942 75 D HN 0.232 nan 8.370 nan 0.000 0.467 76 A N -0.576 122.230 122.820 -0.023 0.000 2.168 76 A HA 0.311 4.633 4.320 0.005 0.000 0.215 76 A C 1.850 179.424 177.584 -0.018 0.000 1.152 76 A CA 1.603 53.619 52.037 -0.036 0.000 0.716 76 A CB -0.021 18.940 19.000 -0.065 0.000 0.794 76 A HN 0.315 nan 8.150 nan 0.000 0.465 77 G N -2.696 106.110 108.800 0.011 0.000 2.260 77 G HA2 0.211 4.174 3.960 0.005 0.000 0.179 77 G HA3 0.211 4.174 3.960 0.005 0.000 0.179 77 G C 0.398 175.326 174.900 0.047 0.000 1.002 77 G CA 0.018 45.130 45.100 0.020 0.000 0.677 77 G HN 1.447 nan 8.290 nan 0.000 0.486 78 A N 0.582 123.437 122.820 0.060 0.000 2.511 78 A HA 0.498 4.821 4.320 0.005 0.000 0.242 78 A C 1.102 178.804 177.584 0.197 0.000 1.069 78 A CA 1.049 53.138 52.037 0.087 0.000 0.763 78 A CB 0.249 19.235 19.000 -0.024 0.000 1.001 78 A HN 0.232 nan 8.150 nan 0.000 0.498 79 D N 0.048 120.524 120.400 0.126 0.000 2.301 79 D HA 0.096 4.738 4.640 0.005 0.000 0.206 79 D C -0.515 175.687 176.300 -0.164 0.000 0.979 79 D CA 1.434 55.402 54.000 -0.052 0.000 0.874 79 D CB 0.184 40.891 40.800 -0.155 0.000 0.968 79 D HN 0.661 nan 8.370 nan 0.000 0.510 80 Y N -0.365 120.061 120.300 0.211 0.000 2.545 80 Y HA 0.478 5.032 4.550 0.006 0.000 0.348 80 Y C -0.176 175.752 175.900 0.048 0.000 1.002 80 Y CA -1.061 57.157 58.100 0.195 0.000 1.039 80 Y CB 2.250 40.760 38.460 0.082 0.000 1.271 80 Y HN -0.419 nan 8.280 nan 0.000 0.467 81 V N 1.145 121.150 119.914 0.150 0.000 2.789 81 V HA 0.522 4.645 4.120 0.005 0.000 0.311 81 V C -0.540 175.567 176.094 0.021 0.000 1.073 81 V CA -0.982 61.270 62.300 -0.080 0.000 0.921 81 V CB 2.396 33.978 31.823 -0.402 0.000 1.009 81 V HN 0.868 nan 8.190 nan 0.000 0.426 82 T N 1.257 115.807 114.554 -0.007 0.000 2.875 82 T HA 0.748 5.101 4.350 0.005 0.000 0.284 82 T C -0.641 174.063 174.700 0.007 0.000 0.995 82 T CA -0.639 61.470 62.100 0.015 0.000 1.060 82 T CB 1.736 70.611 68.868 0.012 0.000 0.967 82 T HN 0.593 nan 8.240 nan 0.000 0.476 83 V N 3.861 123.791 119.914 0.026 0.000 2.769 83 V HA 0.534 4.657 4.120 0.005 0.000 0.312 83 V C -0.961 175.152 176.094 0.032 0.000 1.061 83 V CA -1.349 60.966 62.300 0.025 0.000 0.931 83 V CB 1.699 33.541 31.823 0.032 0.000 1.010 83 V HN 0.887 nan 8.190 nan 0.000 0.433 84 L N 5.393 126.633 121.223 0.028 0.000 2.410 84 L HA 0.368 4.711 4.340 0.005 0.000 0.273 84 L C 1.684 178.571 176.870 0.028 0.000 1.144 84 L CA 1.244 56.101 54.840 0.029 0.000 0.863 84 L CB 0.800 42.871 42.059 0.021 0.000 1.140 84 L HN 0.861 nan 8.230 nan 0.000 0.463 85 G N 3.222 112.040 108.800 0.030 0.000 2.470 85 G HA2 -0.144 3.819 3.960 0.005 0.000 0.220 85 G HA3 -0.144 3.819 3.960 0.005 0.000 0.220 85 G C 1.204 176.117 174.900 0.021 0.000 1.121 85 G CA 0.990 46.106 45.100 0.027 0.000 0.766 85 G HN 0.625 nan 8.290 nan 0.000 0.553 86 V N -1.989 117.935 119.914 0.017 0.000 3.461 86 V HA 0.175 4.298 4.120 0.005 0.000 0.267 86 V C 1.380 177.482 176.094 0.014 0.000 1.186 86 V CA 0.870 63.177 62.300 0.013 0.000 1.154 86 V CB -0.777 31.051 31.823 0.007 0.000 0.802 86 V HN 0.153 nan 8.190 nan 0.000 0.474 87 T N 0.661 115.225 114.554 0.017 0.000 2.754 87 T HA 0.116 4.469 4.350 0.005 0.000 0.286 87 T C -0.023 174.689 174.700 0.020 0.000 0.997 87 T CA -0.250 61.861 62.100 0.018 0.000 0.982 87 T CB 0.694 69.575 68.868 0.022 0.000 1.027 87 T HN 0.605 nan 8.240 nan 0.000 0.529 88 D N 0.557 120.969 120.400 0.020 0.000 2.414 88 D HA -0.010 4.632 4.640 0.005 0.000 0.242 88 D C 1.831 178.146 176.300 0.025 0.000 1.129 88 D CA 0.012 54.024 54.000 0.021 0.000 0.885 88 D CB 1.269 42.081 40.800 0.020 0.000 1.198 88 D HN 0.396 nan 8.370 nan 0.000 0.437 89 V N 2.779 122.707 119.914 0.024 0.000 2.469 89 V HA -0.249 3.874 4.120 0.005 0.000 0.251 89 V C 2.339 178.452 176.094 0.032 0.000 1.064 89 V CA 1.228 63.545 62.300 0.027 0.000 1.066 89 V CB -0.791 31.046 31.823 0.024 0.000 0.667 89 V HN 0.560 nan 8.190 nan 0.000 0.461 90 L N 0.454 121.695 121.223 0.031 0.000 2.042 90 L HA -0.142 4.200 4.340 0.005 0.000 0.210 90 L C 2.862 179.760 176.870 0.047 0.000 1.076 90 L CA 2.280 57.142 54.840 0.036 0.000 0.749 90 L CB -1.181 40.896 42.059 0.030 0.000 0.893 90 L HN 0.354 nan 8.230 nan 0.000 0.432 91 T N 0.014 114.594 114.554 0.044 0.000 2.777 91 T HA -0.087 4.266 4.350 0.005 0.000 0.266 91 T C 1.965 176.699 174.700 0.056 0.000 1.040 91 T CA 1.092 63.223 62.100 0.053 0.000 1.141 91 T CB -0.113 68.780 68.868 0.043 0.000 0.868 91 T HN 0.172 nan 8.240 nan 0.000 0.444 92 I N 1.298 121.897 120.570 0.048 0.000 2.163 92 I HA -0.252 3.921 4.170 0.005 0.000 0.243 92 I C 2.745 178.897 176.117 0.057 0.000 1.085 92 I CA 1.583 62.913 61.300 0.049 0.000 1.347 92 I CB -0.579 37.446 38.000 0.042 0.000 1.044 92 I HN 0.372 nan 8.210 nan 0.000 0.408 93 Q N -0.034 119.800 119.800 0.056 0.000 2.124 93 Q HA -0.161 4.182 4.340 0.005 0.000 0.202 93 Q C 2.439 178.491 176.000 0.086 0.000 0.977 93 Q CA 1.520 57.360 55.803 0.062 0.000 0.850 93 Q CB -0.120 28.649 28.738 0.052 0.000 0.901 93 Q HN 0.372 nan 8.270 nan 0.000 0.429 94 S N 0.050 115.810 115.700 0.100 0.000 2.356 94 S HA -0.160 4.313 4.470 0.005 0.000 0.223 94 S C 2.091 176.776 174.600 0.140 0.000 1.032 94 S CA 0.971 59.266 58.200 0.158 0.000 1.005 94 S CB -0.234 63.061 63.200 0.159 0.000 0.867 94 S HN 0.484 nan 8.310 nan 0.000 0.449 95 C N 1.224 120.577 119.300 0.089 0.000 2.413 95 C HA -0.033 4.430 4.460 0.005 0.000 0.276 95 C C 2.381 177.422 174.990 0.085 0.000 1.236 95 C CA 0.418 59.474 59.018 0.064 0.000 1.735 95 C CB -1.394 26.382 27.740 0.060 0.000 2.031 95 C HN 0.571 nan 8.230 nan 0.000 0.474 96 I N 0.376 120.994 120.570 0.080 0.000 2.286 96 I HA -0.173 4.000 4.170 0.005 0.000 0.248 96 I C 2.792 178.936 176.117 0.046 0.000 1.115 96 I CA 1.166 62.505 61.300 0.066 0.000 1.392 96 I CB -0.475 37.559 38.000 0.056 0.000 1.065 96 I HN 0.224 nan 8.210 nan 0.000 0.418 97 R N 1.577 122.122 120.500 0.076 0.000 2.073 97 R HA -0.114 4.229 4.340 0.005 0.000 0.234 97 R C 2.262 178.594 176.300 0.053 0.000 1.134 97 R CA 1.872 58.032 56.100 0.099 0.000 0.952 97 R CB -0.813 29.604 30.300 0.196 0.000 0.850 97 R HN 0.353 nan 8.270 nan 0.000 0.433 98 A N -0.052 122.717 122.820 -0.085 0.000 1.933 98 A HA -0.070 4.252 4.320 0.005 0.000 0.218 98 A C 2.317 179.819 177.584 -0.137 0.000 1.175 98 A CA 1.850 53.702 52.037 -0.308 0.000 0.628 98 A CB -0.941 17.717 19.000 -0.570 0.000 0.814 98 A HN 0.455 nan 8.150 nan 0.000 0.444 99 A N -0.353 122.416 122.820 -0.085 0.000 1.898 99 A HA -0.104 4.219 4.320 0.005 0.000 0.216 99 A C 2.069 179.452 177.584 -0.336 0.000 1.181 99 A CA 1.689 53.493 52.037 -0.388 0.000 0.620 99 A CB -0.322 18.601 19.000 -0.128 0.000 0.819 99 A HN 0.327 nan 8.150 nan 0.000 0.442 100 K N 0.331 120.638 120.400 -0.155 0.000 2.063 100 K HA -0.155 4.168 4.320 0.005 0.000 0.208 100 K C 1.723 178.252 176.600 -0.117 0.000 1.048 100 K CA 1.702 57.921 56.287 -0.114 0.000 0.928 100 K CB -0.553 31.919 32.500 -0.045 0.000 0.713 100 K HN 0.720 nan 8.250 nan 0.000 0.442 101 E N 0.321 120.465 120.200 -0.094 0.000 2.118 101 E HA -0.138 4.215 4.350 0.005 0.000 0.195 101 E C 1.642 178.168 176.600 -0.124 0.000 0.992 101 E CA 1.237 57.597 56.400 -0.066 0.000 0.804 101 E CB -0.050 29.651 29.700 0.003 0.000 0.741 101 E HN 0.307 nan 8.360 nan 0.000 0.458 102 A N 0.103 122.781 122.820 -0.237 0.000 2.275 102 A HA 0.310 4.633 4.320 0.005 0.000 0.212 102 A C 1.632 179.041 177.584 -0.292 0.000 1.201 102 A CA 0.597 52.462 52.037 -0.287 0.000 0.843 102 A CB -0.109 18.611 19.000 -0.467 0.000 0.873 102 A HN 0.289 nan 8.150 nan 0.000 0.492 103 G N -0.143 108.499 108.800 -0.264 0.000 2.221 103 G HA2 -0.278 3.685 3.960 0.005 0.000 0.265 103 G HA3 -0.278 3.685 3.960 0.005 0.000 0.265 103 G C 0.246 174.972 174.900 -0.291 0.000 1.041 103 G CA 1.072 46.040 45.100 -0.220 0.000 0.807 103 G HN 0.628 nan 8.290 nan 0.000 0.502 104 K N -1.496 118.630 120.400 -0.456 0.000 2.270 104 K HA 0.747 5.070 4.320 0.005 0.000 0.248 104 K C -0.136 176.229 176.600 -0.392 0.000 1.076 104 K CA -0.923 55.050 56.287 -0.525 0.000 0.957 104 K CB 0.818 32.806 32.500 -0.853 0.000 1.400 104 K HN 0.121 nan 8.250 nan 0.000 0.573 105 Q N 0.816 120.454 119.800 -0.270 0.000 2.331 105 Q HA 0.360 4.703 4.340 0.005 0.000 0.272 105 Q C -1.900 174.243 176.000 0.238 0.000 1.062 105 Q CA -0.614 55.174 55.803 -0.025 0.000 0.806 105 Q CB 2.183 30.894 28.738 -0.045 0.000 1.312 105 Q HN 0.316 nan 8.270 nan 0.000 0.431 106 V N 3.960 123.999 119.914 0.208 0.000 2.439 106 V HA 0.554 4.677 4.120 0.005 0.000 0.282 106 V C -0.629 175.568 176.094 0.173 0.000 1.039 106 V CA -0.624 61.803 62.300 0.213 0.000 0.913 106 V CB 1.768 33.682 31.823 0.153 0.000 0.983 106 V HN 0.688 nan 8.190 nan 0.000 0.460 107 V N 5.839 125.843 119.914 0.150 0.000 2.357 107 V HA 0.333 4.456 4.120 0.005 0.000 0.284 107 V C -0.079 176.051 176.094 0.059 0.000 1.018 107 V CA -0.635 61.719 62.300 0.091 0.000 0.841 107 V CB 1.825 33.677 31.823 0.048 0.000 0.991 107 V HN 0.603 nan 8.190 nan 0.000 0.437 108 V N 4.199 124.143 119.914 0.050 0.000 2.389 108 V HA 0.188 4.311 4.120 0.005 0.000 0.264 108 V C 0.285 176.403 176.094 0.040 0.000 1.049 108 V CA -0.279 62.048 62.300 0.044 0.000 0.932 108 V CB 1.151 32.999 31.823 0.041 0.000 1.011 108 V HN 0.863 nan 8.190 nan 0.000 0.475 109 D N 5.839 126.268 120.400 0.047 0.000 2.325 109 D HA 0.170 4.812 4.640 0.005 0.000 0.251 109 D C 0.636 176.976 176.300 0.067 0.000 1.196 109 D CA -0.395 53.646 54.000 0.070 0.000 0.866 109 D CB 1.292 42.153 40.800 0.101 0.000 1.101 109 D HN 0.322 nan 8.370 nan 0.000 0.476 110 M N 4.361 124.002 119.600 0.069 0.000 2.581 110 M HA 0.146 4.629 4.480 0.005 0.000 0.224 110 M C 0.828 177.151 176.300 0.039 0.000 1.171 110 M CA -0.437 54.892 55.300 0.049 0.000 0.993 110 M CB -0.824 31.802 32.600 0.044 0.000 1.685 110 M HN 0.460 nan 8.290 nan 0.000 0.479 111 I N 0.491 121.085 120.570 0.040 0.000 2.826 111 I HA -0.193 3.980 4.170 0.005 0.000 0.295 111 I C 0.576 176.675 176.117 -0.030 0.000 1.213 111 I CA 0.660 61.942 61.300 -0.030 0.000 1.436 111 I CB 0.442 38.358 38.000 -0.139 0.000 1.348 111 I HN 0.581 nan 8.210 nan 0.000 0.570 112 C N 3.704 122.983 119.300 -0.035 0.000 4.400 112 C HA -0.163 4.300 4.460 0.005 0.000 0.275 112 C C 0.606 175.591 174.990 -0.008 0.000 1.391 112 C CA 0.056 59.059 59.018 -0.025 0.000 1.816 112 C CB -3.388 24.334 27.740 -0.030 0.000 1.404 112 C HN 0.622 nan 8.230 nan 0.000 0.754 113 V N 1.740 121.654 119.914 0.000 0.000 2.485 113 V HA 0.073 4.196 4.120 0.005 0.000 0.287 113 V C 1.248 177.345 176.094 0.005 0.000 1.022 113 V CA 1.129 63.433 62.300 0.006 0.000 1.067 113 V CB 1.098 32.929 31.823 0.013 0.000 0.967 113 V HN 0.399 nan 8.190 nan 0.000 0.479 114 D N 2.459 122.861 120.400 0.004 0.000 2.103 114 D HA -0.052 4.591 4.640 0.005 0.000 0.199 114 D C 0.827 177.130 176.300 0.005 0.000 0.978 114 D CA 1.123 55.126 54.000 0.003 0.000 0.829 114 D CB 0.068 40.870 40.800 0.002 0.000 0.981 114 D HN 0.592 nan 8.370 nan 0.000 0.464 115 D N 0.030 120.435 120.400 0.007 0.000 2.458 115 D HA 0.065 4.707 4.640 0.005 0.000 0.258 115 D C 0.849 177.155 176.300 0.010 0.000 1.134 115 D CA -0.439 53.565 54.000 0.008 0.000 0.915 115 D CB 0.735 41.539 40.800 0.007 0.000 1.028 115 D HN -0.168 nan 8.370 nan 0.000 0.508 116 L N 5.337 126.567 121.223 0.011 0.000 1.989 116 L HA 0.000 4.343 4.340 0.005 0.000 0.211 116 L C -0.943 175.935 176.870 0.013 0.000 1.071 116 L CA 2.127 56.975 54.840 0.014 0.000 0.749 116 L CB -1.193 40.876 42.059 0.016 0.000 0.890 116 L HN 0.307 nan 8.230 nan 0.000 0.431 117 P HA -0.146 nan 4.420 nan 0.000 0.215 117 P C 1.565 178.871 177.300 0.011 0.000 1.157 117 P CA 2.116 65.222 63.100 0.011 0.000 0.868 117 P CB -0.216 31.489 31.700 0.009 0.000 0.788 118 A N -0.592 122.234 122.820 0.010 0.000 1.933 118 A HA -0.215 4.107 4.320 0.005 0.000 0.218 118 A C 2.404 179.995 177.584 0.012 0.000 1.175 118 A CA 1.861 53.904 52.037 0.010 0.000 0.628 118 A CB -1.044 17.961 19.000 0.009 0.000 0.814 118 A HN -0.017 nan 8.150 nan 0.000 0.444 119 R N -0.076 120.432 120.500 0.013 0.000 2.073 119 R HA -0.072 4.270 4.340 0.005 0.000 0.229 119 R C 2.103 178.413 176.300 0.017 0.000 1.120 119 R CA 1.754 57.862 56.100 0.015 0.000 0.967 119 R CB -0.910 29.399 30.300 0.015 0.000 0.862 119 R HN 0.530 nan 8.270 nan 0.000 0.436 120 V N -0.591 119.333 119.914 0.017 0.000 2.548 120 V HA -0.094 4.029 4.120 0.005 0.000 0.249 120 V C 1.982 178.086 176.094 0.017 0.000 1.055 120 V CA 1.432 63.743 62.300 0.018 0.000 1.065 120 V CB -0.390 31.444 31.823 0.018 0.000 0.681 120 V HN 0.212 nan 8.190 nan 0.000 0.462 121 R N -0.175 120.333 120.500 0.014 0.000 2.073 121 R HA -0.046 4.297 4.340 0.005 0.000 0.234 121 R C 2.477 178.786 176.300 0.014 0.000 1.134 121 R CA 2.083 58.191 56.100 0.013 0.000 0.952 121 R CB -0.597 29.710 30.300 0.011 0.000 0.850 121 R HN 0.585 nan 8.270 nan 0.000 0.433 122 L N 1.034 122.266 121.223 0.015 0.000 1.994 122 L HA -0.199 4.144 4.340 0.005 0.000 0.208 122 L C 2.177 179.058 176.870 0.018 0.000 1.071 122 L CA 1.448 56.297 54.840 0.015 0.000 0.745 122 L CB -0.163 41.905 42.059 0.015 0.000 0.892 122 L HN 0.208 nan 8.230 nan 0.000 0.431 123 L N -0.592 120.642 121.223 0.020 0.000 2.056 123 L HA -0.222 4.121 4.340 0.005 0.000 0.207 123 L C 2.489 179.373 176.870 0.023 0.000 1.078 123 L CA 1.399 56.253 54.840 0.023 0.000 0.749 123 L CB -0.577 41.497 42.059 0.025 0.000 0.901 123 L HN 0.332 nan 8.230 nan 0.000 0.433 124 E N 0.286 120.498 120.200 0.021 0.000 2.077 124 E HA -0.286 4.067 4.350 0.005 0.000 0.193 124 E C 2.146 178.758 176.600 0.019 0.000 0.989 124 E CA 1.314 57.726 56.400 0.020 0.000 0.800 124 E CB 0.066 29.777 29.700 0.018 0.000 0.746 124 E HN 0.394 nan 8.360 nan 0.000 0.452 125 E N -0.266 119.944 120.200 0.017 0.000 2.153 125 E HA -0.181 4.171 4.350 0.005 0.000 0.194 125 E C 1.669 178.280 176.600 0.017 0.000 0.988 125 E CA 0.961 57.370 56.400 0.016 0.000 0.811 125 E CB -0.065 29.643 29.700 0.014 0.000 0.746 125 E HN 0.279 nan 8.360 nan 0.000 0.466 126 A N -0.161 122.670 122.820 0.020 0.000 2.167 126 A HA 0.194 4.516 4.320 0.005 0.000 0.214 126 A C 1.749 179.348 177.584 0.024 0.000 1.151 126 A CA 1.147 53.197 52.037 0.022 0.000 0.735 126 A CB -0.087 18.927 19.000 0.024 0.000 0.802 126 A HN 0.504 nan 8.150 nan 0.000 0.467 127 G N -2.518 106.296 108.800 0.024 0.000 2.260 127 G HA2 0.206 4.169 3.960 0.005 0.000 0.179 127 G HA3 0.206 4.169 3.960 0.005 0.000 0.179 127 G C 0.391 175.308 174.900 0.028 0.000 1.002 127 G CA -0.032 45.082 45.100 0.025 0.000 0.677 127 G HN 1.427 nan 8.290 nan 0.000 0.486 128 A N 0.488 123.326 122.820 0.031 0.000 2.520 128 A HA 0.505 4.828 4.320 0.005 0.000 0.245 128 A C 1.019 178.624 177.584 0.034 0.000 1.072 128 A CA 1.263 53.321 52.037 0.036 0.000 0.761 128 A CB 0.349 19.370 19.000 0.035 0.000 1.004 128 A HN 0.197 nan 8.150 nan 0.000 0.499 129 D N 0.946 121.370 120.400 0.040 0.000 2.454 129 D HA 0.165 4.808 4.640 0.005 0.000 0.219 129 D C -0.035 176.292 176.300 0.045 0.000 1.081 129 D CA 0.631 54.654 54.000 0.039 0.000 0.867 129 D CB 0.254 41.078 40.800 0.040 0.000 1.054 129 D HN 0.602 nan 8.370 nan 0.000 0.500 130 M N 1.359 120.991 119.600 0.053 0.000 2.224 130 M HA 0.360 4.843 4.480 0.005 0.000 0.281 130 M C -2.104 174.220 176.300 0.040 0.000 1.025 130 M CA -0.466 54.864 55.300 0.051 0.000 0.954 130 M CB 1.885 34.534 32.600 0.081 0.000 1.639 130 M HN -0.274 nan 8.290 nan 0.000 0.461 131 L N 3.896 125.135 121.223 0.026 0.000 2.362 131 L HA 0.975 5.318 4.340 0.005 0.000 0.271 131 L C -0.565 176.310 176.870 0.009 0.000 1.002 131 L CA -0.943 53.911 54.840 0.023 0.000 0.818 131 L CB 2.112 44.186 42.059 0.025 0.000 1.298 131 L HN 0.788 nan 8.230 nan 0.000 0.420 132 A N 2.154 124.980 122.820 0.010 0.000 2.311 132 A HA 0.637 4.960 4.320 0.005 0.000 0.306 132 A C -0.484 177.119 177.584 0.032 0.000 1.189 132 A CA -0.611 51.423 52.037 -0.005 0.000 0.791 132 A CB 1.491 20.467 19.000 -0.040 0.000 1.172 132 A HN 0.576 nan 8.150 nan 0.000 0.481 133 V N 1.691 121.626 119.914 0.035 0.000 2.614 133 V HA 0.558 4.681 4.120 0.005 0.000 0.291 133 V C -0.221 175.942 176.094 0.116 0.000 1.049 133 V CA 0.167 62.509 62.300 0.069 0.000 1.038 133 V CB 0.618 32.478 31.823 0.063 0.000 0.980 133 V HN 0.952 nan 8.190 nan 0.000 0.481 134 H N 3.564 122.631 119.070 -0.004 0.000 3.224 134 H HA 0.420 4.979 4.556 0.004 0.000 0.331 134 H C -0.636 174.689 175.328 -0.005 0.000 1.002 134 H CA -0.105 55.934 56.048 -0.014 0.000 1.473 134 H CB 1.503 31.254 29.762 -0.018 0.000 1.830 134 H HN 1.028 nan 8.280 nan 0.000 0.485 135 T N 2.506 117.131 114.554 0.119 0.000 2.743 135 T HA 0.440 4.793 4.350 0.005 0.000 0.293 135 T C 1.000 175.620 174.700 -0.133 0.000 0.945 135 T CA -0.420 61.661 62.100 -0.031 0.000 1.030 135 T CB 1.285 70.169 68.868 0.026 0.000 0.912 135 T HN 0.604 nan 8.240 nan 0.000 0.483 136 G N 2.247 110.855 108.800 -0.320 0.000 2.667 136 G HA2 0.334 4.297 3.960 0.005 0.000 0.250 136 G HA3 0.334 4.297 3.960 0.005 0.000 0.250 136 G C 1.219 176.066 174.900 -0.089 0.000 1.212 136 G CA -0.133 44.767 45.100 -0.335 0.000 0.874 136 G HN 0.974 nan 8.290 nan 0.000 0.561 137 T N -1.857 112.680 114.554 -0.028 0.000 2.833 137 T HA -0.130 4.223 4.350 0.005 0.000 0.269 137 T C 1.493 176.186 174.700 -0.011 0.000 1.054 137 T CA 1.828 63.932 62.100 0.007 0.000 1.135 137 T CB -0.159 68.725 68.868 0.028 0.000 0.869 137 T HN 0.358 nan 8.240 nan 0.000 0.466 138 D N 1.545 121.929 120.400 -0.026 0.000 2.144 138 D HA -0.061 4.582 4.640 0.005 0.000 0.200 138 D C 2.440 178.725 176.300 -0.024 0.000 0.978 138 D CA 1.077 55.063 54.000 -0.024 0.000 0.833 138 D CB -0.331 40.452 40.800 -0.028 0.000 0.961 138 D HN 0.576 nan 8.370 nan 0.000 0.470 139 Q N 0.214 119.992 119.800 -0.036 0.000 2.119 139 Q HA -0.117 4.226 4.340 0.005 0.000 0.201 139 Q C 2.216 178.208 176.000 -0.012 0.000 0.972 139 Q CA 0.872 56.659 55.803 -0.027 0.000 0.847 139 Q CB -0.065 28.649 28.738 -0.040 0.000 0.903 139 Q HN 0.400 nan 8.270 nan 0.000 0.433 140 Q N 0.238 120.034 119.800 -0.007 0.000 2.124 140 Q HA -0.139 4.204 4.340 0.005 0.000 0.202 140 Q C 2.060 178.062 176.000 0.003 0.000 0.977 140 Q CA 1.321 57.127 55.803 0.007 0.000 0.850 140 Q CB -0.218 28.529 28.738 0.015 0.000 0.901 140 Q HN 0.375 nan 8.270 nan 0.000 0.429 141 A N 0.786 123.605 122.820 -0.003 0.000 2.070 141 A HA -0.012 4.311 4.320 0.005 0.000 0.220 141 A C 1.991 179.572 177.584 -0.005 0.000 1.159 141 A CA 1.371 53.404 52.037 -0.006 0.000 0.656 141 A CB -0.348 18.646 19.000 -0.010 0.000 0.800 141 A HN 0.350 nan 8.150 nan 0.000 0.453 142 A N -1.881 120.936 122.820 -0.005 0.000 2.379 142 A HA 0.459 4.781 4.320 0.005 0.000 0.236 142 A C 1.542 179.126 177.584 0.000 0.000 1.272 142 A CA 0.952 52.986 52.037 -0.004 0.000 0.886 142 A CB -0.804 18.192 19.000 -0.006 0.000 0.962 142 A HN 1.783 nan 8.150 nan 0.000 0.504 143 G N -0.417 108.385 108.800 0.004 0.000 2.141 143 G HA2 -0.226 3.736 3.960 0.005 0.000 0.231 143 G HA3 -0.226 3.736 3.960 0.005 0.000 0.231 143 G C 0.217 175.126 174.900 0.015 0.000 0.984 143 G CA 0.114 45.219 45.100 0.009 0.000 0.660 143 G HN 0.627 nan 8.290 nan 0.000 0.525 144 R N 0.337 120.846 120.500 0.015 0.000 2.500 144 R HA 0.649 4.992 4.340 0.005 0.000 0.277 144 R C 0.454 176.778 176.300 0.039 0.000 1.026 144 R CA -0.141 55.972 56.100 0.022 0.000 1.058 144 R CB 0.944 31.252 30.300 0.012 0.000 1.078 144 R HN 0.499 nan 8.270 nan 0.000 0.509 145 K N 0.562 120.995 120.400 0.056 0.000 2.482 145 K HA 0.431 4.754 4.320 0.005 0.000 0.257 145 K C -2.512 174.157 176.600 0.115 0.000 0.969 145 K CA -1.949 54.396 56.287 0.096 0.000 0.842 145 K CB 2.250 34.826 32.500 0.127 0.000 1.359 145 K HN 0.144 nan 8.250 nan 0.000 0.441 146 P HA 0.077 nan 4.420 nan 0.000 0.240 146 P C 1.209 178.638 177.300 0.216 0.000 1.190 146 P CA 0.178 63.380 63.100 0.170 0.000 0.781 146 P CB 0.097 31.884 31.700 0.145 0.000 0.931 147 I N 0.407 121.126 120.570 0.248 0.000 2.163 147 I HA -0.271 3.901 4.170 0.005 0.000 0.243 147 I C 2.049 178.178 176.117 0.020 0.000 1.085 147 I CA 1.789 63.135 61.300 0.076 0.000 1.347 147 I CB -0.211 37.668 38.000 -0.202 0.000 1.044 147 I HN -0.133 nan 8.210 nan 0.000 0.408 148 D N 0.725 121.139 120.400 0.022 0.000 2.123 148 D HA -0.232 4.411 4.640 0.005 0.000 0.196 148 D C 1.769 178.082 176.300 0.022 0.000 0.992 148 D CA 1.500 55.506 54.000 0.009 0.000 0.833 148 D CB -0.190 40.616 40.800 0.010 0.000 0.954 148 D HN 0.352 nan 8.370 nan 0.000 0.455 149 D N -0.399 120.026 120.400 0.042 0.000 2.178 149 D HA -0.122 4.521 4.640 0.005 0.000 0.202 149 D C 2.036 178.363 176.300 0.046 0.000 0.974 149 D CA 0.266 54.291 54.000 0.042 0.000 0.841 149 D CB -0.262 40.568 40.800 0.050 0.000 0.953 149 D HN 0.226 nan 8.370 nan 0.000 0.478 150 L N 0.645 121.907 121.223 0.065 0.000 2.056 150 L HA -0.046 4.297 4.340 0.005 0.000 0.207 150 L C 2.032 178.919 176.870 0.028 0.000 1.078 150 L CA 1.197 56.075 54.840 0.063 0.000 0.749 150 L CB -0.408 41.720 42.059 0.115 0.000 0.901 150 L HN -0.019 nan 8.230 nan 0.000 0.433 151 I N -0.944 119.632 120.570 0.009 0.000 2.127 151 I HA -0.347 3.826 4.170 0.005 0.000 0.241 151 I C 2.236 178.354 176.117 0.002 0.000 1.075 151 I CA 1.892 63.188 61.300 -0.006 0.000 1.334 151 I CB -0.839 37.150 38.000 -0.019 0.000 1.040 151 I HN 0.263 nan 8.210 nan 0.000 0.405 152 T N 0.660 115.218 114.554 0.007 0.000 2.708 152 T HA -0.257 4.096 4.350 0.005 0.000 0.266 152 T C 1.818 176.525 174.700 0.012 0.000 1.037 152 T CA 1.852 63.958 62.100 0.009 0.000 1.146 152 T CB -0.290 68.584 68.868 0.011 0.000 0.865 152 T HN 0.246 nan 8.240 nan 0.000 0.435 153 M N 1.155 120.766 119.600 0.017 0.000 2.082 153 M HA -0.025 4.458 4.480 0.005 0.000 0.258 153 M C 1.893 178.201 176.300 0.014 0.000 1.069 153 M CA 1.660 56.971 55.300 0.019 0.000 1.102 153 M CB -0.811 31.804 32.600 0.025 0.000 1.336 153 M HN 0.192 nan 8.290 nan 0.000 0.404 154 L N -0.641 120.589 121.223 0.012 0.000 2.131 154 L HA -0.209 4.134 4.340 0.005 0.000 0.210 154 L C 2.228 179.101 176.870 0.005 0.000 1.092 154 L CA 1.282 56.126 54.840 0.008 0.000 0.759 154 L CB -0.672 41.389 42.059 0.003 0.000 0.903 154 L HN 0.335 nan 8.230 nan 0.000 0.435 155 K N -0.804 119.598 120.400 0.005 0.000 2.228 155 K HA -0.039 4.284 4.320 0.005 0.000 0.202 155 K C 1.852 178.455 176.600 0.006 0.000 1.051 155 K CA 0.757 57.046 56.287 0.004 0.000 0.960 155 K CB 0.188 32.689 32.500 0.002 0.000 0.743 155 K HN 0.132 nan 8.250 nan 0.000 0.458 156 V N 1.350 121.269 119.914 0.008 0.000 3.085 156 V HA -0.026 4.096 4.120 0.005 0.000 0.245 156 V C 0.524 176.624 176.094 0.011 0.000 1.114 156 V CA 0.033 62.338 62.300 0.009 0.000 1.108 156 V CB -0.148 31.681 31.823 0.010 0.000 0.798 156 V HN 0.313 nan 8.190 nan 0.000 0.471 157 R N 1.242 121.749 120.500 0.012 0.000 2.623 157 R HA 0.128 4.471 4.340 0.005 0.000 0.271 157 R C 0.823 177.130 176.300 0.012 0.000 1.043 157 R CA 0.548 56.655 56.100 0.013 0.000 1.083 157 R CB 0.145 30.453 30.300 0.014 0.000 0.974 157 R HN 0.186 nan 8.270 nan 0.000 0.436 158 R N 1.717 122.225 120.500 0.013 0.000 2.062 158 R HA 0.058 4.401 4.340 0.005 0.000 0.218 158 R C 0.800 177.107 176.300 0.013 0.000 1.161 158 R CA 1.383 57.491 56.100 0.012 0.000 0.994 158 R CB 0.030 30.337 30.300 0.012 0.000 0.888 158 R HN 0.817 nan 8.270 nan 0.000 0.442 159 K N -0.830 119.578 120.400 0.014 0.000 2.558 159 K HA 0.376 4.699 4.320 0.005 0.000 0.215 159 K C -0.071 176.540 176.600 0.018 0.000 1.298 159 K CA -0.100 56.196 56.287 0.015 0.000 1.008 159 K CB 1.050 33.559 32.500 0.015 0.000 1.073 159 K HN -0.012 nan 8.250 nan 0.000 0.606 160 A N 2.563 125.394 122.820 0.019 0.000 2.540 160 A HA 0.087 4.409 4.320 0.005 0.000 0.239 160 A C -0.047 177.550 177.584 0.022 0.000 1.061 160 A CA -0.101 51.950 52.037 0.023 0.000 0.758 160 A CB 0.059 19.073 19.000 0.023 0.000 0.991 160 A HN 0.429 nan 8.150 nan 0.000 0.502 161 R N 1.716 122.232 120.500 0.026 0.000 2.543 161 R HA 0.322 4.665 4.340 0.005 0.000 0.277 161 R C -0.791 175.518 176.300 0.015 0.000 1.074 161 R CA -0.139 55.975 56.100 0.023 0.000 1.076 161 R CB 0.210 30.530 30.300 0.035 0.000 0.993 161 R HN 0.593 nan 8.270 nan 0.000 0.459 162 I N 2.909 123.483 120.570 0.006 0.000 2.465 162 I HA 0.400 4.573 4.170 0.005 0.000 0.291 162 I C -0.059 176.048 176.117 -0.018 0.000 1.014 162 I CA -0.679 60.621 61.300 -0.000 0.000 1.093 162 I CB 1.323 39.328 38.000 0.007 0.000 1.267 162 I HN 0.715 nan 8.210 nan 0.000 0.431 163 A N 5.574 128.375 122.820 -0.031 0.000 2.354 163 A HA 0.853 5.176 4.320 0.005 0.000 0.321 163 A C -1.094 176.459 177.584 -0.053 0.000 1.125 163 A CA -0.685 51.316 52.037 -0.061 0.000 0.799 163 A CB 2.209 21.150 19.000 -0.099 0.000 1.293 163 A HN 0.512 nan 8.150 nan 0.000 0.452 164 V N 0.191 120.056 119.914 -0.081 0.000 2.760 164 V HA 0.826 4.949 4.120 0.005 0.000 0.309 164 V C -0.544 175.445 176.094 -0.174 0.000 1.077 164 V CA 0.293 62.542 62.300 -0.085 0.000 0.910 164 V CB 1.621 33.427 31.823 -0.027 0.000 1.008 164 V HN 1.927 nan 8.190 nan 0.000 0.424 165 A N 3.977 126.697 122.820 -0.167 0.000 2.486 165 A HA 0.956 5.279 4.320 0.005 0.000 0.300 165 A C -0.019 177.538 177.584 -0.045 0.000 1.048 165 A CA -0.099 51.810 52.037 -0.214 0.000 0.696 165 A CB 2.086 20.815 19.000 -0.451 0.000 1.278 165 A HN 2.251 nan 8.150 nan 0.000 0.405 166 G N 0.240 109.003 108.800 -0.060 0.000 3.487 166 G HA2 0.525 4.488 3.960 0.005 0.000 0.235 166 G HA3 0.525 4.488 3.960 0.005 0.000 0.235 166 G C 0.844 175.730 174.900 -0.024 0.000 3.868 166 G CA 0.924 46.042 45.100 0.029 0.000 0.522 166 G HN 2.539 nan 8.290 nan 0.000 0.295 167 G N -0.090 108.697 108.800 -0.023 0.000 2.160 167 G HA2 -0.261 3.702 3.960 0.005 0.000 0.251 167 G HA3 -0.261 3.702 3.960 0.005 0.000 0.251 167 G C 0.599 175.474 174.900 -0.042 0.000 1.008 167 G CA 0.345 45.437 45.100 -0.014 0.000 0.724 167 G HN 1.151 nan 8.290 nan 0.000 0.514 168 I N 1.494 121.992 120.570 -0.120 0.000 2.692 168 I HA 0.387 4.560 4.170 0.005 0.000 0.284 168 I C 1.139 177.220 176.117 -0.061 0.000 1.159 168 I CA 0.935 62.144 61.300 -0.151 0.000 1.423 168 I CB 0.962 38.765 38.000 -0.329 0.000 1.380 168 I HN 0.465 nan 8.210 nan 0.000 0.580 169 S N 2.188 117.880 115.700 -0.014 0.000 2.794 169 S HA 0.305 4.778 4.470 0.005 0.000 0.299 169 S C 0.741 175.356 174.600 0.025 0.000 1.179 169 S CA -0.066 58.139 58.200 0.009 0.000 0.838 169 S CB 1.300 64.515 63.200 0.024 0.000 1.206 169 S HN 0.642 nan 8.310 nan 0.000 0.523 170 S N 0.485 116.202 115.700 0.028 0.000 2.419 170 S HA -0.193 4.280 4.470 0.005 0.000 0.233 170 S C 1.736 176.361 174.600 0.043 0.000 1.016 170 S CA 1.251 59.471 58.200 0.034 0.000 0.974 170 S CB -0.980 62.237 63.200 0.029 0.000 0.786 170 S HN 0.815 nan 8.310 nan 0.000 0.492 171 Q N 1.177 121.003 119.800 0.043 0.000 2.378 171 Q HA -0.013 4.330 4.340 0.005 0.000 0.205 171 Q C 1.620 177.657 176.000 0.062 0.000 0.954 171 Q CA 1.491 57.321 55.803 0.046 0.000 0.901 171 Q CB -0.688 28.073 28.738 0.038 0.000 0.981 171 Q HN 0.810 nan 8.270 nan 0.000 0.483 172 T N -3.682 110.923 114.554 0.086 0.000 3.004 172 T HA 0.152 4.505 4.350 0.005 0.000 0.266 172 T C 1.559 176.387 174.700 0.213 0.000 0.986 172 T CA 0.240 62.425 62.100 0.143 0.000 0.902 172 T CB 0.245 69.234 68.868 0.202 0.000 1.118 172 T HN 0.055 nan 8.240 nan 0.000 0.522 173 V N 1.828 121.827 119.914 0.142 0.000 2.469 173 V HA -0.130 3.993 4.120 0.005 0.000 0.251 173 V C 2.567 178.743 176.094 0.137 0.000 1.064 173 V CA 2.492 64.874 62.300 0.137 0.000 1.066 173 V CB -0.567 31.289 31.823 0.055 0.000 0.667 173 V HN 0.473 nan 8.190 nan 0.000 0.461 174 K N 0.749 121.208 120.400 0.098 0.000 2.063 174 K HA -0.191 4.131 4.320 0.005 0.000 0.208 174 K C 1.705 178.313 176.600 0.013 0.000 1.048 174 K CA 2.304 58.632 56.287 0.068 0.000 0.928 174 K CB -0.698 31.849 32.500 0.079 0.000 0.713 174 K HN 0.577 nan 8.250 nan 0.000 0.442 175 D N -0.687 119.712 120.400 -0.001 0.000 2.149 175 D HA -0.186 4.456 4.640 0.005 0.000 0.198 175 D C 1.798 177.960 176.300 -0.229 0.000 0.990 175 D CA 1.409 55.326 54.000 -0.139 0.000 0.839 175 D CB -0.282 40.376 40.800 -0.237 0.000 0.948 175 D HN 0.361 nan 8.370 nan 0.000 0.460 176 Y N 0.924 121.184 120.300 -0.067 0.000 2.269 176 Y HA 0.107 4.660 4.550 0.005 0.000 0.294 176 Y C 2.534 178.348 175.900 -0.142 0.000 1.120 176 Y CA 0.706 58.757 58.100 -0.082 0.000 1.159 176 Y CB -0.441 37.982 38.460 -0.061 0.000 1.024 176 Y HN -0.090 nan 8.280 nan 0.000 0.532 177 A N 0.267 123.054 122.820 -0.055 0.000 1.940 177 A HA -0.174 4.149 4.320 0.005 0.000 0.219 177 A C 2.143 179.410 177.584 -0.528 0.000 1.176 177 A CA 1.500 53.348 52.037 -0.314 0.000 0.631 177 A CB -1.114 17.631 19.000 -0.425 0.000 0.814 177 A HN 0.497 nan 8.150 nan 0.000 0.446 178 L N -0.743 120.241 121.223 -0.399 0.000 2.191 178 L HA -0.138 4.205 4.340 0.005 0.000 0.212 178 L C 2.181 178.973 176.870 -0.129 0.000 1.103 178 L CA 0.769 55.469 54.840 -0.232 0.000 0.769 178 L CB -0.314 41.703 42.059 -0.070 0.000 0.908 178 L HN 0.386 nan 8.230 nan 0.000 0.438 179 L N -0.653 120.500 121.223 -0.117 0.000 2.395 179 L HA 0.097 4.440 4.340 0.005 0.000 0.218 179 L C 1.231 178.070 176.870 -0.051 0.000 1.130 179 L CA 0.522 55.321 54.840 -0.069 0.000 0.826 179 L CB -0.485 41.538 42.059 -0.060 0.000 0.941 179 L HN 0.439 nan 8.230 nan 0.000 0.451 180 G N 0.683 109.437 108.800 -0.076 0.000 2.303 180 G HA2 -0.157 3.805 3.960 0.005 0.000 0.260 180 G HA3 -0.157 3.805 3.960 0.005 0.000 0.260 180 G C -2.266 172.618 174.900 -0.027 0.000 1.106 180 G CA -0.667 44.401 45.100 -0.052 0.000 0.900 180 G HN 0.191 nan 8.290 nan 0.000 0.495 181 P HA 0.313 nan 4.420 nan 0.000 0.272 181 P C 0.544 177.835 177.300 -0.015 0.000 1.240 181 P CA -0.402 62.693 63.100 -0.008 0.000 0.791 181 P CB 0.839 32.540 31.700 0.001 0.000 0.978 182 D N -0.702 119.690 120.400 -0.013 0.000 2.240 182 D HA 0.038 4.681 4.640 0.005 0.000 0.206 182 D C 0.125 176.409 176.300 -0.026 0.000 0.963 182 D CA 1.208 55.202 54.000 -0.011 0.000 0.863 182 D CB 0.401 41.200 40.800 -0.002 0.000 0.973 182 D HN 0.064 nan 8.370 nan 0.000 0.501 183 V N 1.565 121.452 119.914 -0.045 0.000 2.638 183 V HA 0.252 4.375 4.120 0.005 0.000 0.306 183 V C -0.182 175.864 176.094 -0.080 0.000 1.052 183 V CA -0.796 61.462 62.300 -0.071 0.000 0.885 183 V CB 2.802 34.558 31.823 -0.112 0.000 0.999 183 V HN -0.261 nan 8.190 nan 0.000 0.424 184 V N 6.100 125.965 119.914 -0.081 0.000 2.370 184 V HA 0.499 4.622 4.120 0.005 0.000 0.283 184 V C -0.124 175.898 176.094 -0.121 0.000 1.023 184 V CA -0.333 61.905 62.300 -0.103 0.000 0.857 184 V CB 1.585 33.358 31.823 -0.083 0.000 0.985 184 V HN 0.674 nan 8.190 nan 0.000 0.443 185 I N 5.517 125.993 120.570 -0.157 0.000 2.336 185 I HA 0.541 4.713 4.170 0.005 0.000 0.292 185 I C -0.523 175.504 176.117 -0.149 0.000 0.991 185 I CA -0.518 60.687 61.300 -0.159 0.000 1.227 185 I CB 1.726 39.602 38.000 -0.206 0.000 1.366 185 I HN 0.264 nan 8.210 nan 0.000 0.466 186 V N 5.065 124.915 119.914 -0.106 0.000 2.709 186 V HA 0.683 4.806 4.120 0.005 0.000 0.308 186 V C 0.405 176.464 176.094 -0.057 0.000 1.062 186 V CA -0.243 62.010 62.300 -0.080 0.000 0.901 186 V CB 1.653 33.443 31.823 -0.055 0.000 1.003 186 V HN 0.974 nan 8.190 nan 0.000 0.425 187 G N 1.108 109.880 108.800 -0.048 0.000 2.449 187 G HA2 0.071 4.034 3.960 0.005 0.000 0.192 187 G HA3 0.071 4.034 3.960 0.005 0.000 0.192 187 G C 1.346 176.215 174.900 -0.053 0.000 1.776 187 G CA 1.015 46.084 45.100 -0.051 0.000 0.699 187 G HN 0.620 nan 8.290 nan 0.000 0.745 188 S N 0.915 116.605 115.700 -0.017 0.000 2.374 188 S HA -0.102 4.371 4.470 0.005 0.000 0.227 188 S C 2.653 177.291 174.600 0.063 0.000 1.037 188 S CA 2.214 60.444 58.200 0.050 0.000 1.024 188 S CB -0.647 62.644 63.200 0.151 0.000 0.861 188 S HN 0.783 nan 8.310 nan 0.000 0.456 189 A N 0.696 123.541 122.820 0.042 0.000 1.948 189 A HA -0.079 4.244 4.320 0.005 0.000 0.220 189 A C 2.097 179.716 177.584 0.058 0.000 1.177 189 A CA 1.792 53.857 52.037 0.047 0.000 0.636 189 A CB -0.593 18.422 19.000 0.024 0.000 0.815 189 A HN 0.664 nan 8.150 nan 0.000 0.449 190 I N -1.027 119.573 120.570 0.051 0.000 2.729 190 I HA -0.107 4.065 4.170 0.005 0.000 0.256 190 I C 2.690 178.904 176.117 0.162 0.000 1.115 190 I CA 1.377 62.743 61.300 0.110 0.000 1.446 190 I CB -0.269 37.805 38.000 0.124 0.000 1.176 190 I HN 0.470 nan 8.210 nan 0.000 0.446 191 T N -2.491 112.027 114.554 -0.061 0.000 2.915 191 T HA -0.135 4.217 4.350 0.005 0.000 0.269 191 T C 1.485 175.943 174.700 -0.403 0.000 1.071 191 T CA 1.166 62.991 62.100 -0.458 0.000 1.132 191 T CB -0.306 68.121 68.868 -0.736 0.000 0.878 191 T HN 0.294 nan 8.240 nan 0.000 0.479 192 H N 0.878 119.917 119.070 -0.051 0.000 2.542 192 H HA 0.661 5.220 4.556 0.004 0.000 0.283 192 H C 0.943 176.282 175.328 0.020 0.000 1.059 192 H CA -0.288 55.744 56.048 -0.028 0.000 1.162 192 H CB -0.135 29.605 29.762 -0.037 0.000 1.539 192 H HN 0.527 nan 8.280 nan 0.000 0.543 193 A N 0.610 123.514 122.820 0.141 0.000 2.425 193 A HA 0.452 4.775 4.320 0.005 0.000 0.249 193 A C 1.584 179.231 177.584 0.106 0.000 1.084 193 A CA 0.386 52.491 52.037 0.113 0.000 0.781 193 A CB 0.407 19.467 19.000 0.101 0.000 1.019 193 A HN 0.378 nan 8.150 nan 0.000 0.490 194 A N 1.184 124.049 122.820 0.075 0.000 1.972 194 A HA -0.000 4.323 4.320 0.005 0.000 0.219 194 A C 0.917 178.533 177.584 0.053 0.000 1.169 194 A CA 1.906 53.979 52.037 0.060 0.000 0.635 194 A CB -0.124 18.901 19.000 0.041 0.000 0.810 194 A HN 0.753 nan 8.150 nan 0.000 0.446 195 D N -1.886 118.542 120.400 0.047 0.000 2.434 195 D HA 0.371 5.014 4.640 0.005 0.000 0.275 195 D C -2.131 174.185 176.300 0.028 0.000 1.172 195 D CA -2.162 51.855 54.000 0.028 0.000 0.916 195 D CB 1.087 41.896 40.800 0.016 0.000 1.041 195 D HN -0.031 nan 8.370 nan 0.000 0.501 196 P HA -0.132 nan 4.420 nan 0.000 0.215 196 P C 1.213 178.485 177.300 -0.047 0.000 1.157 196 P CA 1.474 64.589 63.100 0.026 0.000 0.868 196 P CB 0.279 31.948 31.700 -0.051 0.000 0.788 197 A N -0.240 122.528 122.820 -0.086 0.000 1.908 197 A HA -0.118 4.204 4.320 0.005 0.000 0.218 197 A C 2.510 180.071 177.584 -0.039 0.000 1.181 197 A CA 2.203 54.191 52.037 -0.081 0.000 0.627 197 A CB -1.892 17.061 19.000 -0.079 0.000 0.818 197 A HN 0.294 nan 8.150 nan 0.000 0.445 198 G N -0.763 108.025 108.800 -0.020 0.000 2.402 198 G HA2 -0.155 3.808 3.960 0.005 0.000 0.216 198 G HA3 -0.155 3.808 3.960 0.005 0.000 0.216 198 G C 1.419 176.320 174.900 0.003 0.000 1.162 198 G CA 0.965 46.062 45.100 -0.006 0.000 0.777 198 G HN 0.452 nan 8.290 nan 0.000 0.539 199 E N 0.964 121.170 120.200 0.011 0.000 2.072 199 E HA -0.023 4.330 4.350 0.005 0.000 0.191 199 E C 2.939 179.547 176.600 0.012 0.000 0.985 199 E CA 0.996 57.408 56.400 0.020 0.000 0.801 199 E CB -0.648 29.074 29.700 0.037 0.000 0.750 199 E HN 0.331 nan 8.360 nan 0.000 0.452 200 A N 1.938 124.760 122.820 0.002 0.000 1.940 200 A HA -0.207 4.116 4.320 0.005 0.000 0.219 200 A C 2.224 179.803 177.584 -0.009 0.000 1.176 200 A CA 1.686 53.718 52.037 -0.008 0.000 0.631 200 A CB -0.459 18.521 19.000 -0.033 0.000 0.814 200 A HN 0.074 nan 8.150 nan 0.000 0.446 201 R N 0.291 120.785 120.500 -0.010 0.000 2.073 201 R HA -0.131 4.211 4.340 0.005 0.000 0.234 201 R C 1.929 178.233 176.300 0.006 0.000 1.134 201 R CA 2.000 58.097 56.100 -0.005 0.000 0.952 201 R CB -0.430 29.866 30.300 -0.007 0.000 0.850 201 R HN 0.562 nan 8.270 nan 0.000 0.433 202 K N 0.110 120.516 120.400 0.010 0.000 2.103 202 K HA -0.104 4.218 4.320 0.005 0.000 0.207 202 K C 2.222 178.836 176.600 0.023 0.000 1.048 202 K CA 1.720 58.017 56.287 0.018 0.000 0.930 202 K CB -0.148 32.364 32.500 0.019 0.000 0.716 202 K HN 0.251 nan 8.250 nan 0.000 0.444 203 I N 0.911 121.492 120.570 0.018 0.000 2.233 203 I HA -0.245 3.928 4.170 0.005 0.000 0.243 203 I C 2.512 178.642 176.117 0.021 0.000 1.093 203 I CA 1.192 62.504 61.300 0.019 0.000 1.380 203 I CB -0.322 37.683 38.000 0.007 0.000 1.067 203 I HN 0.172 nan 8.210 nan 0.000 0.413 204 S N 0.232 115.940 115.700 0.014 0.000 2.402 204 S HA -0.270 4.203 4.470 0.005 0.000 0.229 204 S C 1.962 176.580 174.600 0.029 0.000 1.021 204 S CA 1.124 59.334 58.200 0.015 0.000 0.974 204 S CB -0.536 62.667 63.200 0.005 0.000 0.800 204 S HN 0.506 nan 8.310 nan 0.000 0.484 205 Q N 0.969 120.787 119.800 0.029 0.000 2.050 205 Q HA -0.101 4.242 4.340 0.005 0.000 0.202 205 Q C 2.091 178.126 176.000 0.057 0.000 0.980 205 Q CA 1.951 57.776 55.803 0.036 0.000 0.840 205 Q CB -0.343 28.411 28.738 0.028 0.000 0.898 205 Q HN 0.514 nan 8.270 nan 0.000 0.424 206 V N 0.846 120.801 119.914 0.069 0.000 2.343 206 V HA -0.264 3.859 4.120 0.005 0.000 0.247 206 V C 2.291 178.490 176.094 0.176 0.000 1.051 206 V CA 1.231 63.601 62.300 0.117 0.000 1.036 206 V CB -0.535 31.350 31.823 0.103 0.000 0.654 206 V HN 0.352 nan 8.190 nan 0.000 0.451 207 L N -0.749 120.538 121.223 0.107 0.000 2.079 207 L HA -0.143 4.200 4.340 0.005 0.000 0.210 207 L C 2.189 179.132 176.870 0.121 0.000 1.081 207 L CA 1.740 56.638 54.840 0.096 0.000 0.752 207 L CB -0.909 41.175 42.059 0.042 0.000 0.896 207 L HN 0.260 nan 8.230 nan 0.000 0.433 208 L N -1.073 120.207 121.223 0.095 0.000 2.217 208 L HA -0.146 4.197 4.340 0.005 0.000 0.211 208 L C 2.474 179.403 176.870 0.099 0.000 1.107 208 L CA 0.422 55.314 54.840 0.088 0.000 0.783 208 L CB -0.439 41.657 42.059 0.061 0.000 0.919 208 L HN 0.372 nan 8.230 nan 0.000 0.442 209 Q N -0.473 119.371 119.800 0.073 0.000 2.234 209 Q HA -0.142 4.201 4.340 0.005 0.000 0.206 209 Q C 0.446 176.313 176.000 -0.221 0.000 0.980 209 Q CA 1.080 56.857 55.803 -0.043 0.000 0.869 209 Q CB -0.308 28.350 28.738 -0.133 0.000 0.912 209 Q HN 0.636 nan 8.270 nan 0.000 0.436 210 H N 1.772 120.802 119.070 -0.067 0.000 2.508 210 H HA 0.105 4.662 4.556 0.001 0.000 0.224 210 H C 0.581 175.789 175.328 -0.200 0.000 1.723 210 H CA -0.329 55.589 56.048 -0.216 0.000 1.251 210 H CB -0.115 29.575 29.762 -0.120 0.000 1.627 210 H HN 0.315 nan 8.280 nan 0.000 0.543 211 H N 0.000 119.102 119.070 0.053 0.000 2.539 211 H HA 0.000 4.558 4.556 0.003 0.000 0.296 211 H CA 0.000 56.072 56.048 0.039 0.000 1.023 211 H CB 0.000 29.769 29.762 0.011 0.000 1.292 211 H HN 0.000 nan 8.280 nan 0.000 0.496