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 1g5z_1_A DATA FIRST_RESID 40 DATA SEQUENCE PNLTEISKKI TESNAVVLAV KEVETLLASI DELATKAIGK KIGNNGLEAN DATA SEQUENCE QSKNTSLLSG AYAISDLIAE KLNVLKNEEL KEKIDTAKQC STEFTNKLKS DATA SEQUENCE EHAVLGLDNL TDDNAQRAIL KKHANKDKGA AELEKLFKAV ENLSKAAQDT DATA SEQUENCE LKNAVKELTS PIVA 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 40 P HA 0.000 nan 4.420 nan 0.000 0.216 40 P C 0.000 177.299 177.300 -0.002 0.000 1.155 40 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 40 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 41 N N 2.624 121.323 118.700 -0.002 0.000 2.725 41 N HA -0.214 4.526 4.740 -0.000 0.000 0.251 41 N C 0.419 175.928 175.510 -0.001 0.000 1.031 41 N CA 1.116 54.165 53.050 -0.002 0.000 0.720 41 N CB -0.803 37.683 38.487 -0.002 0.000 0.930 41 N HN 0.619 nan 8.380 nan 0.000 0.543 42 L N -1.176 120.046 121.223 -0.001 0.000 3.858 42 L HA -0.288 4.052 4.340 -0.000 0.000 0.425 42 L C 0.538 177.407 176.870 -0.001 0.000 1.177 42 L CA 2.105 56.945 54.840 -0.001 0.000 0.943 42 L CB -2.180 39.878 42.059 -0.001 0.000 1.861 42 L HN 0.618 nan 8.230 nan 0.000 0.985 43 T N -1.353 113.200 114.554 -0.001 0.000 3.978 43 T HA -0.232 4.118 4.350 -0.000 0.000 0.339 43 T C 0.756 175.455 174.700 -0.002 0.000 0.764 43 T CA 1.093 63.192 62.100 -0.001 0.000 1.874 43 T CB -0.884 67.983 68.868 -0.001 0.000 1.901 43 T HN 0.677 nan 8.240 nan 0.000 0.814 44 E N -0.158 120.041 120.200 -0.002 0.000 2.405 44 E HA 0.160 4.510 4.350 -0.000 0.000 0.194 44 E C 1.671 178.270 176.600 -0.002 0.000 1.149 44 E CA 0.068 56.467 56.400 -0.002 0.000 0.933 44 E CB -0.287 29.412 29.700 -0.002 0.000 1.028 44 E HN 0.704 nan 8.360 nan 0.000 0.487 45 I N 0.596 121.165 120.570 -0.002 0.000 3.111 45 I HA -0.206 3.963 4.170 -0.000 0.000 0.272 45 I C 2.301 178.417 176.117 -0.002 0.000 1.268 45 I CA 0.471 61.770 61.300 -0.002 0.000 1.467 45 I CB -0.304 37.695 38.000 -0.002 0.000 1.087 45 I HN 0.065 nan 8.210 nan 0.000 0.467 46 S N 1.773 117.471 115.700 -0.002 0.000 2.359 46 S HA -0.300 4.170 4.470 -0.000 0.000 0.223 46 S C 2.064 176.663 174.600 -0.002 0.000 1.039 46 S CA 1.605 59.804 58.200 -0.002 0.000 1.042 46 S CB -0.414 62.785 63.200 -0.002 0.000 0.915 46 S HN 0.305 nan 8.310 nan 0.000 0.439 47 K N 2.013 122.412 120.400 -0.002 0.000 2.103 47 K HA -0.025 4.295 4.320 -0.000 0.000 0.207 47 K C 2.154 178.753 176.600 -0.003 0.000 1.048 47 K CA 1.818 58.103 56.287 -0.002 0.000 0.930 47 K CB -0.503 31.996 32.500 -0.002 0.000 0.716 47 K HN 0.556 nan 8.250 nan 0.000 0.444 48 K N -0.078 120.321 120.400 -0.003 0.000 2.217 48 K HA -0.011 4.309 4.320 -0.000 0.000 0.202 48 K C 1.818 178.415 176.600 -0.004 0.000 1.051 48 K CA 1.225 57.510 56.287 -0.004 0.000 0.952 48 K CB -0.001 32.497 32.500 -0.004 0.000 0.736 48 K HN 0.214 nan 8.250 nan 0.000 0.453 49 I N 0.628 121.196 120.570 -0.004 0.000 2.480 49 I HA -0.174 3.996 4.170 -0.000 0.000 0.251 49 I C 2.381 178.496 176.117 -0.004 0.000 1.124 49 I CA 1.186 62.484 61.300 -0.004 0.000 1.444 49 I CB -0.366 37.632 38.000 -0.003 0.000 1.098 49 I HN 0.289 nan 8.210 nan 0.000 0.428 50 T N -1.594 112.958 114.554 -0.003 0.000 2.821 50 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 50 T C 1.703 176.402 174.700 -0.003 0.000 1.046 50 T CA 1.407 63.505 62.100 -0.003 0.000 1.139 50 T CB -0.291 68.576 68.868 -0.002 0.000 0.871 50 T HN 0.419 nan 8.240 nan 0.000 0.454 51 E N 1.513 121.711 120.200 -0.004 0.000 2.076 51 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 51 E C 2.313 178.910 176.600 -0.005 0.000 0.979 51 E CA 1.139 57.536 56.400 -0.004 0.000 0.807 51 E CB -0.180 29.517 29.700 -0.004 0.000 0.761 51 E HN 0.698 nan 8.360 nan 0.000 0.454 52 S N -0.002 115.695 115.700 -0.006 0.000 2.507 52 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 52 S C 1.589 176.185 174.600 -0.007 0.000 0.988 52 S CA 1.209 59.405 58.200 -0.007 0.000 0.944 52 S CB -0.241 62.954 63.200 -0.007 0.000 0.762 52 S HN 0.240 nan 8.310 nan 0.000 0.526 53 N N 1.940 120.636 118.700 -0.006 0.000 2.305 53 N HA 0.243 4.983 4.740 -0.000 0.000 0.179 53 N C 1.813 177.319 175.510 -0.006 0.000 1.019 53 N CA 1.078 54.125 53.050 -0.006 0.000 0.869 53 N CB -0.624 37.860 38.487 -0.004 0.000 1.000 53 N HN 0.411 nan 8.380 nan 0.000 0.431 54 A N -0.023 122.794 122.820 -0.005 0.000 2.076 54 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 54 A C 2.124 179.704 177.584 -0.006 0.000 1.160 54 A CA 1.347 53.382 52.037 -0.005 0.000 0.653 54 A CB -0.662 18.335 19.000 -0.004 0.000 0.801 54 A HN 0.191 nan 8.150 nan 0.000 0.455 55 V N -0.891 119.019 119.914 -0.007 0.000 2.302 55 V HA -0.168 3.952 4.120 -0.000 0.000 0.243 55 V C 2.517 178.604 176.094 -0.012 0.000 1.036 55 V CA 1.689 63.983 62.300 -0.010 0.000 1.020 55 V CB -0.768 31.048 31.823 -0.011 0.000 0.657 55 V HN 0.342 nan 8.190 nan 0.000 0.453 56 V N 0.054 119.961 119.914 -0.011 0.000 2.332 56 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 56 V C 2.340 178.428 176.094 -0.011 0.000 1.055 56 V CA 2.024 64.316 62.300 -0.013 0.000 1.038 56 V CB -0.574 31.243 31.823 -0.011 0.000 0.651 56 V HN 0.424 nan 8.190 nan 0.000 0.450 57 L N -0.205 121.013 121.223 -0.008 0.000 2.005 57 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 57 L C 2.765 179.632 176.870 -0.005 0.000 1.072 57 L CA 1.648 56.485 54.840 -0.005 0.000 0.744 57 L CB -0.819 41.238 42.059 -0.003 0.000 0.895 57 L HN 0.356 nan 8.230 nan 0.000 0.433 58 A N -0.415 122.402 122.820 -0.006 0.000 1.883 58 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 58 A C 2.294 179.873 177.584 -0.008 0.000 1.186 58 A CA 2.021 54.054 52.037 -0.006 0.000 0.624 58 A CB -0.907 18.089 19.000 -0.006 0.000 0.822 58 A HN 0.222 nan 8.150 nan 0.000 0.444 59 V N -0.016 119.891 119.914 -0.013 0.000 2.427 59 V HA -0.210 3.909 4.120 -0.000 0.000 0.248 59 V C 2.542 178.625 176.094 -0.019 0.000 1.051 59 V CA 2.352 64.640 62.300 -0.020 0.000 1.048 59 V CB -0.592 31.214 31.823 -0.028 0.000 0.666 59 V HN 0.609 nan 8.190 nan 0.000 0.456 60 K N 0.932 121.323 120.400 -0.014 0.000 2.057 60 K HA -0.229 4.091 4.320 -0.000 0.000 0.207 60 K C 2.119 178.718 176.600 -0.002 0.000 1.049 60 K CA 2.037 58.319 56.287 -0.009 0.000 0.931 60 K CB -0.425 32.072 32.500 -0.005 0.000 0.714 60 K HN 0.575 nan 8.250 nan 0.000 0.440 61 E N -0.341 119.859 120.200 -0.000 0.000 2.065 61 E HA -0.208 4.142 4.350 -0.000 0.000 0.201 61 E C 1.721 178.326 176.600 0.007 0.000 1.016 61 E CA 1.968 58.370 56.400 0.005 0.000 0.818 61 E CB -0.078 29.624 29.700 0.004 0.000 0.749 61 E HN 0.130 nan 8.360 nan 0.000 0.453 62 V N 1.183 121.098 119.914 0.002 0.000 2.407 62 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 62 V C 2.233 178.331 176.094 0.006 0.000 1.055 62 V CA 2.162 64.464 62.300 0.003 0.000 1.049 62 V CB -0.572 31.247 31.823 -0.006 0.000 0.662 62 V HN 0.315 nan 8.190 nan 0.000 0.455 63 E N 0.029 120.228 120.200 -0.002 0.000 2.031 63 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 63 E C 2.335 178.956 176.600 0.035 0.000 0.994 63 E CA 1.927 58.331 56.400 0.006 0.000 0.800 63 E CB -0.313 29.382 29.700 -0.008 0.000 0.752 63 E HN 0.577 nan 8.360 nan 0.000 0.447 64 T N 1.765 116.335 114.554 0.026 0.000 2.759 64 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 64 T C 1.937 176.658 174.700 0.035 0.000 1.042 64 T CA 0.796 62.914 62.100 0.031 0.000 1.140 64 T CB -0.175 68.706 68.868 0.021 0.000 0.864 64 T HN 0.096 nan 8.240 nan 0.000 0.455 65 L N 0.225 121.467 121.223 0.032 0.000 2.083 65 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 65 L C 2.460 179.358 176.870 0.047 0.000 1.083 65 L CA 1.052 55.914 54.840 0.037 0.000 0.752 65 L CB -0.527 41.553 42.059 0.034 0.000 0.899 65 L HN 0.286 nan 8.230 nan 0.000 0.433 66 L N -0.539 120.716 121.223 0.053 0.000 2.056 66 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 66 L C 2.861 179.766 176.870 0.058 0.000 1.078 66 L CA 1.112 55.990 54.840 0.062 0.000 0.749 66 L CB -0.696 41.427 42.059 0.107 0.000 0.901 66 L HN 0.231 nan 8.230 nan 0.000 0.433 67 A N 0.173 123.034 122.820 0.068 0.000 2.024 67 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 67 A C 2.512 180.112 177.584 0.026 0.000 1.164 67 A CA 2.021 54.086 52.037 0.048 0.000 0.643 67 A CB -0.563 18.470 19.000 0.055 0.000 0.806 67 A HN 0.563 nan 8.150 nan 0.000 0.451 68 S N -0.117 115.602 115.700 0.031 0.000 2.371 68 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 68 S C 1.893 176.510 174.600 0.029 0.000 1.029 68 S CA 1.157 59.374 58.200 0.028 0.000 0.978 68 S CB -0.690 62.529 63.200 0.031 0.000 0.833 68 S HN 0.468 nan 8.310 nan 0.000 0.466 69 I N 2.559 123.152 120.570 0.039 0.000 2.208 69 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 69 I C 2.754 178.884 176.117 0.021 0.000 1.097 69 I CA 1.957 63.287 61.300 0.050 0.000 1.363 69 I CB -0.439 37.608 38.000 0.079 0.000 1.051 69 I HN 0.465 nan 8.210 nan 0.000 0.413 70 D N 0.637 121.034 120.400 -0.006 0.000 2.178 70 D HA -0.230 4.409 4.640 -0.000 0.000 0.202 70 D C 1.947 178.232 176.300 -0.025 0.000 0.974 70 D CA 1.166 55.144 54.000 -0.038 0.000 0.841 70 D CB 0.235 40.987 40.800 -0.079 0.000 0.953 70 D HN 0.239 nan 8.370 nan 0.000 0.478 71 E N 0.478 120.673 120.200 -0.008 0.000 2.072 71 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 71 E C 2.455 179.055 176.600 -0.001 0.000 0.985 71 E CA 0.572 56.969 56.400 -0.005 0.000 0.801 71 E CB -0.342 29.360 29.700 0.004 0.000 0.750 71 E HN 0.327 nan 8.360 nan 0.000 0.452 72 L N -0.207 121.021 121.223 0.008 0.000 2.012 72 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 72 L C 2.481 179.354 176.870 0.004 0.000 1.073 72 L CA 1.305 56.152 54.840 0.012 0.000 0.748 72 L CB -0.669 41.406 42.059 0.027 0.000 0.891 72 L HN 0.206 nan 8.230 nan 0.000 0.431 73 A N 0.109 122.929 122.820 -0.000 0.000 1.877 73 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 73 A C 2.370 179.939 177.584 -0.025 0.000 1.186 73 A CA 2.339 54.368 52.037 -0.014 0.000 0.620 73 A CB -0.902 18.087 19.000 -0.018 0.000 0.822 73 A HN 0.525 nan 8.150 nan 0.000 0.443 74 T N -4.553 109.986 114.554 -0.025 0.000 3.067 74 T HA 0.152 4.502 4.350 -0.000 0.000 0.257 74 T C 1.475 176.166 174.700 -0.016 0.000 1.105 74 T CA 0.955 63.041 62.100 -0.023 0.000 1.104 74 T CB 0.177 69.028 68.868 -0.028 0.000 0.925 74 T HN 0.247 nan 8.240 nan 0.000 0.498 75 K N 0.424 120.817 120.400 -0.011 0.000 2.436 75 K HA 0.525 4.845 4.320 -0.000 0.000 0.198 75 K C 1.961 178.559 176.600 -0.005 0.000 1.174 75 K CA 0.818 57.100 56.287 -0.007 0.000 0.951 75 K CB 0.322 32.820 32.500 -0.004 0.000 1.040 75 K HN 0.376 nan 8.250 nan 0.000 0.536 76 A N 0.784 123.602 122.820 -0.004 0.000 2.229 76 A HA 0.307 4.627 4.320 -0.000 0.000 0.211 76 A C 0.898 178.479 177.584 -0.005 0.000 1.193 76 A CA -0.260 51.776 52.037 -0.002 0.000 0.879 76 A CB 0.079 19.080 19.000 0.003 0.000 0.911 76 A HN 0.068 nan 8.150 nan 0.000 0.492 77 I N 0.905 121.468 120.570 -0.011 0.000 2.710 77 I HA 0.217 4.387 4.170 -0.000 0.000 0.286 77 I C 1.508 177.615 176.117 -0.016 0.000 1.181 77 I CA 1.173 62.463 61.300 -0.017 0.000 1.430 77 I CB 0.338 38.317 38.000 -0.034 0.000 1.367 77 I HN 0.456 nan 8.210 nan 0.000 0.577 78 G N 4.879 113.671 108.800 -0.013 0.000 2.323 78 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.292 78 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.292 78 G C -0.032 174.864 174.900 -0.006 0.000 1.040 78 G CA 0.039 45.133 45.100 -0.010 0.000 0.942 78 G HN 0.541 nan 8.290 nan 0.000 0.506 79 K N -0.455 119.943 120.400 -0.005 0.000 2.480 79 K HA 0.675 4.995 4.320 -0.000 0.000 0.258 79 K C 0.118 176.718 176.600 -0.001 0.000 0.990 79 K CA -0.696 55.590 56.287 -0.003 0.000 0.857 79 K CB 2.330 34.828 32.500 -0.002 0.000 1.384 79 K HN 0.583 nan 8.250 nan 0.000 0.446 80 K N -0.005 120.394 120.400 -0.001 0.000 2.477 80 K HA 0.495 4.815 4.320 -0.000 0.000 0.255 80 K C -0.511 176.090 176.600 0.001 0.000 0.952 80 K CA -0.788 55.499 56.287 0.000 0.000 0.826 80 K CB 1.266 33.766 32.500 -0.000 0.000 1.331 80 K HN 0.398 nan 8.250 nan 0.000 0.437 81 I N 2.404 122.975 120.570 0.001 0.000 2.581 81 I HA 0.139 4.309 4.170 -0.000 0.000 0.285 81 I C 0.521 176.639 176.117 0.001 0.000 1.129 81 I CA 0.310 61.611 61.300 0.002 0.000 1.397 81 I CB 0.536 38.537 38.000 0.002 0.000 1.399 81 I HN 0.815 nan 8.210 nan 0.000 0.537 82 G N 3.685 112.485 108.800 0.001 0.000 2.511 82 G HA2 0.115 4.075 3.960 -0.000 0.000 0.318 82 G HA3 0.115 4.075 3.960 -0.000 0.000 0.318 82 G C 0.505 175.406 174.900 0.001 0.000 1.210 82 G CA -0.589 44.512 45.100 0.001 0.000 0.969 82 G HN 0.600 nan 8.290 nan 0.000 0.484 83 N N 0.043 118.744 118.700 0.001 0.000 2.258 83 N HA -0.145 4.595 4.740 -0.000 0.000 0.187 83 N C 1.526 177.037 175.510 0.001 0.000 1.012 83 N CA 1.662 54.712 53.050 0.001 0.000 0.870 83 N CB 0.157 38.645 38.487 0.001 0.000 0.977 83 N HN 0.422 nan 8.380 nan 0.000 0.434 84 N N -1.018 117.682 118.700 0.001 0.000 2.388 84 N HA 0.198 4.938 4.740 -0.000 0.000 0.176 84 N C 0.754 176.265 175.510 0.001 0.000 1.062 84 N CA 0.911 53.961 53.050 0.001 0.000 0.895 84 N CB 1.079 39.567 38.487 0.001 0.000 1.018 84 N HN 0.377 nan 8.380 nan 0.000 0.456 85 G N 0.026 108.827 108.800 0.001 0.000 2.288 85 G HA2 0.019 3.978 3.960 -0.000 0.000 0.227 85 G HA3 0.019 3.978 3.960 -0.000 0.000 0.227 85 G C -1.515 173.386 174.900 0.001 0.000 1.339 85 G CA -0.865 44.236 45.100 0.001 0.000 1.057 85 G HN 0.022 nan 8.290 nan 0.000 0.470 86 L N 1.933 123.157 121.223 0.001 0.000 2.416 86 L HA 0.540 4.880 4.340 -0.000 0.000 0.272 86 L C 0.821 177.692 176.870 0.000 0.000 1.161 86 L CA 0.058 54.899 54.840 0.001 0.000 0.845 86 L CB 0.877 42.937 42.059 0.000 0.000 1.119 86 L HN 0.863 nan 8.230 nan 0.000 0.464 87 E N 2.198 122.398 120.200 0.000 0.000 2.459 87 E HA 0.721 5.071 4.350 -0.000 0.000 0.275 87 E C -1.246 175.354 176.600 -0.000 0.000 0.987 87 E CA -1.244 55.156 56.400 -0.000 0.000 0.828 87 E CB 1.241 30.941 29.700 0.000 0.000 1.428 87 E HN 0.488 nan 8.360 nan 0.000 0.457 88 A N 0.987 123.806 122.820 -0.000 0.000 2.511 88 A HA 0.239 4.559 4.320 -0.000 0.000 0.242 88 A C -0.102 177.481 177.584 -0.001 0.000 1.069 88 A CA 0.221 52.258 52.037 -0.001 0.000 0.763 88 A CB -0.360 18.640 19.000 0.000 0.000 1.001 88 A HN 0.666 nan 8.150 nan 0.000 0.498 89 N N 1.749 120.448 118.700 -0.002 0.000 3.321 89 N HA 0.073 4.813 4.740 -0.000 0.000 0.217 89 N C -0.919 174.589 175.510 -0.003 0.000 1.405 89 N CA -0.215 52.834 53.050 -0.002 0.000 0.799 89 N CB 0.510 38.996 38.487 -0.002 0.000 1.619 89 N HN 0.903 nan 8.380 nan 0.000 0.648 90 Q N 0.849 120.648 119.800 -0.003 0.000 2.260 90 Q HA 0.454 4.794 4.340 -0.000 0.000 0.238 90 Q C -0.182 175.815 176.000 -0.004 0.000 0.948 90 Q CA -0.380 55.421 55.803 -0.004 0.000 0.895 90 Q CB 0.981 29.718 28.738 -0.002 0.000 1.218 90 Q HN 0.361 nan 8.270 nan 0.000 0.470 91 S N 0.509 116.205 115.700 -0.006 0.000 3.706 91 S HA -0.148 4.322 4.470 -0.000 0.000 0.363 91 S C -0.601 173.995 174.600 -0.007 0.000 0.999 91 S CA 1.324 59.521 58.200 -0.006 0.000 1.143 91 S CB -1.196 62.001 63.200 -0.004 0.000 0.902 91 S HN 0.700 nan 8.310 nan 0.000 0.476 92 K N 0.336 120.732 120.400 -0.007 0.000 3.461 92 K HA 0.242 4.562 4.320 -0.000 0.000 0.173 92 K C -0.198 176.398 176.600 -0.006 0.000 1.017 92 K CA -0.324 55.960 56.287 -0.006 0.000 0.848 92 K CB 0.331 32.828 32.500 -0.005 0.000 0.733 92 K HN 0.203 nan 8.250 nan 0.000 0.475 93 N N 0.203 118.899 118.700 -0.007 0.000 2.327 93 N HA 0.012 4.752 4.740 -0.000 0.000 0.231 93 N C 0.292 175.801 175.510 -0.003 0.000 1.130 93 N CA 0.173 53.220 53.050 -0.005 0.000 0.845 93 N CB 0.835 39.317 38.487 -0.009 0.000 1.073 93 N HN 0.158 nan 8.380 nan 0.000 0.496 94 T N 0.402 114.953 114.554 -0.005 0.000 2.668 94 T HA -0.148 4.202 4.350 -0.000 0.000 0.262 94 T C 2.261 176.959 174.700 -0.004 0.000 1.045 94 T CA 1.857 63.953 62.100 -0.007 0.000 1.152 94 T CB -0.218 68.643 68.868 -0.012 0.000 0.864 94 T HN 0.429 nan 8.240 nan 0.000 0.419 95 S N 1.955 117.654 115.700 -0.002 0.000 2.402 95 S HA -0.026 4.444 4.470 -0.000 0.000 0.229 95 S C 2.057 176.664 174.600 0.011 0.000 1.021 95 S CA 0.624 58.825 58.200 0.001 0.000 0.974 95 S CB -0.696 62.504 63.200 0.001 0.000 0.800 95 S HN 0.253 nan 8.310 nan 0.000 0.484 96 L N 1.267 122.497 121.223 0.012 0.000 2.046 96 L HA 0.082 4.422 4.340 -0.000 0.000 0.208 96 L C 2.268 179.157 176.870 0.032 0.000 1.077 96 L CA 1.546 56.397 54.840 0.019 0.000 0.747 96 L CB -0.910 41.156 42.059 0.012 0.000 0.896 96 L HN 0.285 nan 8.230 nan 0.000 0.432 97 L N -0.806 120.434 121.223 0.029 0.000 2.083 97 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 97 L C 2.486 179.396 176.870 0.066 0.000 1.083 97 L CA 1.689 56.557 54.840 0.046 0.000 0.752 97 L CB -1.183 40.894 42.059 0.030 0.000 0.899 97 L HN 0.364 nan 8.230 nan 0.000 0.433 98 S N -0.233 115.490 115.700 0.038 0.000 2.399 98 S HA -0.107 4.363 4.470 -0.000 0.000 0.231 98 S C 1.931 176.583 174.600 0.087 0.000 1.022 98 S CA 1.002 59.225 58.200 0.038 0.000 0.983 98 S CB -0.358 62.840 63.200 -0.004 0.000 0.803 98 S HN 0.613 nan 8.310 nan 0.000 0.480 99 G N 1.242 110.083 108.800 0.069 0.000 2.403 99 G HA2 0.026 3.986 3.960 -0.000 0.000 0.216 99 G HA3 0.026 3.986 3.960 -0.000 0.000 0.216 99 G C 1.536 176.491 174.900 0.092 0.000 1.154 99 G CA 0.740 45.883 45.100 0.071 0.000 0.784 99 G HN 0.561 nan 8.290 nan 0.000 0.538 100 A N -0.008 122.873 122.820 0.102 0.000 1.898 100 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 100 A C 2.195 179.846 177.584 0.113 0.000 1.181 100 A CA 1.605 53.713 52.037 0.118 0.000 0.620 100 A CB -0.712 18.367 19.000 0.131 0.000 0.819 100 A HN 0.410 nan 8.150 nan 0.000 0.442 101 Y N 0.636 120.928 120.300 -0.014 0.000 2.128 101 Y HA -0.159 4.391 4.550 -0.000 0.000 0.284 101 Y C 2.728 178.614 175.900 -0.023 0.000 1.154 101 Y CA 1.394 59.459 58.100 -0.059 0.000 1.149 101 Y CB -0.506 37.916 38.460 -0.065 0.000 0.976 101 Y HN 0.329 nan 8.280 nan 0.000 0.505 102 A N 0.360 123.314 122.820 0.222 0.000 1.865 102 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 102 A C 2.262 179.884 177.584 0.063 0.000 1.191 102 A CA 2.211 54.333 52.037 0.141 0.000 0.623 102 A CB -1.241 17.823 19.000 0.107 0.000 0.826 102 A HN 0.561 nan 8.150 nan 0.000 0.444 103 I N 0.841 121.448 120.570 0.061 0.000 2.454 103 I HA -0.234 3.936 4.170 -0.000 0.000 0.254 103 I C 2.748 178.890 176.117 0.042 0.000 1.156 103 I CA 1.418 62.749 61.300 0.053 0.000 1.433 103 I CB -0.224 37.817 38.000 0.068 0.000 1.082 103 I HN 0.540 nan 8.210 nan 0.000 0.432 104 S N -0.112 115.593 115.700 0.007 0.000 2.406 104 S HA -0.151 4.319 4.470 -0.000 0.000 0.228 104 S C 1.649 176.197 174.600 -0.086 0.000 1.020 104 S CA 0.928 59.119 58.200 -0.016 0.000 0.965 104 S CB -0.276 62.820 63.200 -0.173 0.000 0.798 104 S HN 0.323 nan 8.310 nan 0.000 0.488 105 D N 1.546 121.871 120.400 -0.124 0.000 2.097 105 D HA -0.009 4.631 4.640 -0.000 0.000 0.197 105 D C 1.890 178.180 176.300 -0.018 0.000 0.984 105 D CA 0.822 54.776 54.000 -0.076 0.000 0.826 105 D CB -0.536 40.256 40.800 -0.014 0.000 0.973 105 D HN 0.343 nan 8.370 nan 0.000 0.460 106 L N 0.906 122.131 121.223 0.004 0.000 2.079 106 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 106 L C 2.060 178.938 176.870 0.013 0.000 1.081 106 L CA 1.271 56.119 54.840 0.014 0.000 0.752 106 L CB -0.569 41.503 42.059 0.022 0.000 0.896 106 L HN 0.041 nan 8.230 nan 0.000 0.433 107 I N -0.634 119.947 120.570 0.018 0.000 2.226 107 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 107 I C 2.543 178.670 176.117 0.016 0.000 1.100 107 I CA 1.198 62.513 61.300 0.024 0.000 1.374 107 I CB -0.548 37.481 38.000 0.049 0.000 1.057 107 I HN 0.369 nan 8.210 nan 0.000 0.413 108 A N 0.485 123.309 122.820 0.007 0.000 1.902 108 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 108 A C 2.164 179.749 177.584 0.002 0.000 1.181 108 A CA 1.702 53.741 52.037 0.002 0.000 0.623 108 A CB -0.611 18.380 19.000 -0.015 0.000 0.818 108 A HN 0.453 nan 8.150 nan 0.000 0.443 109 E N -0.108 120.093 120.200 0.002 0.000 2.058 109 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 109 E C 2.019 178.621 176.600 0.004 0.000 0.997 109 E CA 1.335 57.737 56.400 0.004 0.000 0.801 109 E CB -0.165 29.539 29.700 0.006 0.000 0.746 109 E HN 0.365 nan 8.360 nan 0.000 0.450 110 K N 0.825 121.229 120.400 0.006 0.000 2.009 110 K HA -0.130 4.190 4.320 -0.000 0.000 0.210 110 K C 2.303 178.904 176.600 0.002 0.000 1.049 110 K CA 1.017 57.306 56.287 0.004 0.000 0.929 110 K CB -0.659 31.845 32.500 0.006 0.000 0.714 110 K HN 0.205 nan 8.250 nan 0.000 0.440 111 L N 1.124 122.348 121.223 0.002 0.000 2.083 111 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 111 L C 2.248 179.118 176.870 -0.001 0.000 1.083 111 L CA 1.307 56.146 54.840 -0.001 0.000 0.752 111 L CB -0.605 41.454 42.059 0.001 0.000 0.899 111 L HN 0.265 nan 8.230 nan 0.000 0.433 112 N N -0.136 118.564 118.700 0.001 0.000 2.348 112 N HA -0.157 4.582 4.740 -0.000 0.000 0.185 112 N C 1.166 176.676 175.510 0.000 0.000 1.019 112 N CA 1.074 54.125 53.050 0.001 0.000 0.880 112 N CB 0.152 38.640 38.487 0.002 0.000 0.965 112 N HN 0.114 nan 8.380 nan 0.000 0.437 113 V N -0.086 119.828 119.914 0.000 0.000 3.578 113 V HA 0.262 4.382 4.120 -0.000 0.000 0.290 113 V C 0.095 176.188 176.094 -0.002 0.000 1.376 113 V CA -0.373 61.927 62.300 -0.000 0.000 1.083 113 V CB -0.024 31.799 31.823 0.001 0.000 0.911 113 V HN 0.248 nan 8.190 nan 0.000 0.433 114 L N 2.687 123.908 121.223 -0.003 0.000 2.315 114 L HA 0.457 4.797 4.340 -0.000 0.000 0.283 114 L C -0.247 176.620 176.870 -0.005 0.000 1.089 114 L CA 0.438 55.275 54.840 -0.005 0.000 0.833 114 L CB -0.091 41.964 42.059 -0.007 0.000 1.170 114 L HN -0.042 nan 8.230 nan 0.000 0.442 115 K N 5.018 125.415 120.400 -0.005 0.000 2.413 115 K HA 0.508 4.828 4.320 -0.000 0.000 0.257 115 K C -1.123 175.474 176.600 -0.006 0.000 0.946 115 K CA -0.407 55.877 56.287 -0.005 0.000 0.823 115 K CB 1.627 34.125 32.500 -0.004 0.000 1.109 115 K HN 0.664 nan 8.250 nan 0.000 0.427 116 N N 2.906 121.602 118.700 -0.007 0.000 2.777 116 N HA 0.021 4.761 4.740 -0.000 0.000 0.260 116 N C 0.162 175.668 175.510 -0.007 0.000 1.113 116 N CA -0.058 52.988 53.050 -0.007 0.000 0.996 116 N CB 1.204 39.686 38.487 -0.009 0.000 1.584 116 N HN 0.289 nan 8.380 nan 0.000 0.573 117 E N 2.091 122.287 120.200 -0.006 0.000 2.023 117 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 117 E C 1.224 177.820 176.600 -0.007 0.000 1.003 117 E CA 1.747 58.143 56.400 -0.006 0.000 0.809 117 E CB 0.019 29.716 29.700 -0.005 0.000 0.755 117 E HN 0.834 nan 8.360 nan 0.000 0.449 118 E N 0.577 120.772 120.200 -0.007 0.000 2.265 118 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 118 E C 2.029 178.623 176.600 -0.010 0.000 0.996 118 E CA 0.847 57.242 56.400 -0.008 0.000 0.832 118 E CB -0.201 29.494 29.700 -0.008 0.000 0.756 118 E HN 0.243 nan 8.360 nan 0.000 0.491 119 L N 0.331 121.548 121.223 -0.011 0.000 2.590 119 L HA 0.127 4.467 4.340 -0.000 0.000 0.227 119 L C 2.453 179.315 176.870 -0.013 0.000 1.099 119 L CA -0.028 54.804 54.840 -0.014 0.000 0.872 119 L CB -0.050 42.000 42.059 -0.016 0.000 1.088 119 L HN 0.064 nan 8.230 nan 0.000 0.479 120 K N 1.296 121.690 120.400 -0.010 0.000 2.137 120 K HA -0.362 3.958 4.320 -0.000 0.000 0.216 120 K C 1.805 178.400 176.600 -0.010 0.000 1.052 120 K CA 2.543 58.825 56.287 -0.009 0.000 0.939 120 K CB -0.137 32.359 32.500 -0.007 0.000 0.724 120 K HN 0.383 nan 8.250 nan 0.000 0.465 121 E N 0.601 120.795 120.200 -0.010 0.000 2.019 121 E HA -0.279 4.071 4.350 -0.000 0.000 0.208 121 E C 1.809 178.401 176.600 -0.013 0.000 1.030 121 E CA 2.128 58.522 56.400 -0.010 0.000 0.856 121 E CB -0.109 29.585 29.700 -0.011 0.000 0.781 121 E HN 0.361 nan 8.360 nan 0.000 0.471 122 K N -0.030 120.359 120.400 -0.018 0.000 2.218 122 K HA -0.159 4.161 4.320 -0.000 0.000 0.205 122 K C 2.260 178.846 176.600 -0.024 0.000 1.046 122 K CA 1.417 57.689 56.287 -0.024 0.000 0.933 122 K CB -0.214 32.268 32.500 -0.030 0.000 0.728 122 K HN 0.360 nan 8.250 nan 0.000 0.454 123 I N 1.199 121.758 120.570 -0.019 0.000 2.233 123 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 123 I C 1.853 177.962 176.117 -0.012 0.000 1.093 123 I CA 1.116 62.406 61.300 -0.017 0.000 1.380 123 I CB -0.262 37.730 38.000 -0.013 0.000 1.067 123 I HN 0.132 nan 8.210 nan 0.000 0.413 124 D N 0.717 121.112 120.400 -0.009 0.000 2.092 124 D HA -0.201 4.439 4.640 -0.000 0.000 0.193 124 D C 2.252 178.550 176.300 -0.004 0.000 0.994 124 D CA 2.386 56.382 54.000 -0.005 0.000 0.828 124 D CB -0.536 40.262 40.800 -0.004 0.000 0.963 124 D HN 0.398 nan 8.370 nan 0.000 0.450 125 T N -0.390 114.160 114.554 -0.007 0.000 2.759 125 T HA -0.101 4.249 4.350 -0.000 0.000 0.269 125 T C 2.110 176.806 174.700 -0.007 0.000 1.042 125 T CA 1.848 63.945 62.100 -0.006 0.000 1.140 125 T CB -0.339 68.522 68.868 -0.011 0.000 0.864 125 T HN 0.108 nan 8.240 nan 0.000 0.455 126 A N 2.090 124.902 122.820 -0.014 0.000 1.858 126 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 126 A C 2.425 180.008 177.584 -0.002 0.000 1.190 126 A CA 2.033 54.060 52.037 -0.017 0.000 0.617 126 A CB -0.880 18.103 19.000 -0.028 0.000 0.827 126 A HN 0.624 nan 8.150 nan 0.000 0.443 127 K N -0.625 119.775 120.400 -0.000 0.000 2.063 127 K HA -0.264 4.056 4.320 -0.000 0.000 0.208 127 K C 2.326 178.935 176.600 0.014 0.000 1.048 127 K CA 1.927 58.218 56.287 0.007 0.000 0.928 127 K CB -0.200 32.302 32.500 0.003 0.000 0.713 127 K HN 0.647 nan 8.250 nan 0.000 0.442 128 Q N -0.052 119.755 119.800 0.013 0.000 2.079 128 Q HA -0.169 4.171 4.340 -0.000 0.000 0.200 128 Q C 2.176 178.195 176.000 0.032 0.000 0.974 128 Q CA 1.839 57.654 55.803 0.019 0.000 0.840 128 Q CB -0.059 28.688 28.738 0.014 0.000 0.898 128 Q HN 0.478 nan 8.270 nan 0.000 0.430 129 C N -0.279 119.040 119.300 0.031 0.000 2.413 129 C HA -0.125 4.335 4.460 -0.000 0.000 0.276 129 C C 3.076 178.119 174.990 0.088 0.000 1.248 129 C CA 1.081 60.127 59.018 0.048 0.000 1.742 129 C CB -1.142 26.611 27.740 0.022 0.000 2.017 129 C HN 0.653 nan 8.230 nan 0.000 0.481 130 S N 0.286 116.029 115.700 0.072 0.000 2.359 130 S HA -0.223 4.247 4.470 -0.000 0.000 0.223 130 S C 1.856 176.514 174.600 0.097 0.000 1.039 130 S CA 2.580 60.843 58.200 0.104 0.000 1.042 130 S CB -0.551 62.682 63.200 0.054 0.000 0.915 130 S HN 0.700 nan 8.310 nan 0.000 0.439 131 T N 2.164 116.748 114.554 0.050 0.000 2.652 131 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 131 T C 1.724 176.443 174.700 0.032 0.000 1.039 131 T CA 1.712 63.825 62.100 0.022 0.000 1.153 131 T CB -0.541 68.338 68.868 0.017 0.000 0.863 131 T HN 0.575 nan 8.240 nan 0.000 0.428 132 E N 0.179 120.416 120.200 0.062 0.000 2.118 132 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 132 E C 1.952 178.619 176.600 0.112 0.000 0.992 132 E CA 0.996 57.440 56.400 0.073 0.000 0.804 132 E CB -0.291 29.456 29.700 0.077 0.000 0.741 132 E HN 0.449 nan 8.360 nan 0.000 0.458 133 F N 1.952 121.894 119.950 -0.014 0.000 2.075 133 F HA -0.181 4.346 4.527 -0.000 0.000 0.297 133 F C 2.306 178.079 175.800 -0.044 0.000 1.113 133 F CA 1.728 59.717 58.000 -0.018 0.000 1.218 133 F CB -0.733 38.255 39.000 -0.020 0.000 0.984 133 F HN -0.160 nan 8.300 nan 0.000 0.472 134 T N 0.889 115.254 114.554 -0.316 0.000 2.788 134 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 134 T C 1.710 176.250 174.700 -0.266 0.000 1.044 134 T CA 1.522 63.314 62.100 -0.514 0.000 1.139 134 T CB -0.356 68.275 68.868 -0.396 0.000 0.867 134 T HN 0.224 nan 8.240 nan 0.000 0.454 135 N N 0.809 119.443 118.700 -0.109 0.000 2.244 135 N HA -0.030 4.709 4.740 -0.000 0.000 0.183 135 N C 1.821 177.330 175.510 -0.001 0.000 1.016 135 N CA 0.878 53.915 53.050 -0.022 0.000 0.866 135 N CB -0.200 38.289 38.487 0.004 0.000 0.980 135 N HN 0.246 nan 8.380 nan 0.000 0.430 136 K N 1.120 121.509 120.400 -0.019 0.000 2.057 136 K HA 0.095 4.415 4.320 -0.000 0.000 0.206 136 K C 1.930 178.535 176.600 0.010 0.000 1.050 136 K CA 0.706 57.002 56.287 0.016 0.000 0.935 136 K CB -0.343 32.191 32.500 0.056 0.000 0.715 136 K HN 0.090 nan 8.250 nan 0.000 0.439 137 L N 0.646 121.829 121.223 -0.066 0.000 2.017 137 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 137 L C 2.597 179.544 176.870 0.128 0.000 1.073 137 L CA 1.686 56.529 54.840 0.005 0.000 0.745 137 L CB -0.531 41.492 42.059 -0.061 0.000 0.894 137 L HN 0.253 nan 8.230 nan 0.000 0.432 138 K N 0.374 120.890 120.400 0.194 0.000 2.020 138 K HA -0.240 4.080 4.320 -0.000 0.000 0.212 138 K C 2.315 179.006 176.600 0.152 0.000 1.050 138 K CA 2.090 58.482 56.287 0.175 0.000 0.929 138 K CB -0.145 32.453 32.500 0.163 0.000 0.714 138 K HN 0.367 nan 8.250 nan 0.000 0.443 139 S N 0.326 116.100 115.700 0.124 0.000 2.442 139 S HA -0.084 4.386 4.470 -0.000 0.000 0.236 139 S C 1.128 175.822 174.600 0.157 0.000 1.007 139 S CA 0.918 59.206 58.200 0.145 0.000 0.965 139 S CB -0.042 63.208 63.200 0.083 0.000 0.773 139 S HN 0.291 nan 8.310 nan 0.000 0.504 140 E N 1.424 121.688 120.200 0.108 0.000 2.394 140 E HA 0.043 4.393 4.350 -0.000 0.000 0.191 140 E C 1.348 177.947 176.600 -0.001 0.000 1.044 140 E CA 0.035 56.456 56.400 0.035 0.000 0.939 140 E CB -0.317 29.402 29.700 0.031 0.000 1.089 140 E HN 0.872 nan 8.360 nan 0.000 0.456 141 H N -0.044 119.015 119.070 -0.018 0.000 2.422 141 H HA -0.028 4.528 4.556 -0.000 0.000 0.298 141 H C 1.528 176.834 175.328 -0.036 0.000 1.098 141 H CA 1.401 57.422 56.048 -0.044 0.000 1.315 141 H CB -0.262 29.460 29.762 -0.066 0.000 1.382 141 H HN 0.088 nan 8.280 nan 0.000 0.523 142 A N 0.964 123.290 122.820 -0.823 0.000 2.131 142 A HA 0.005 4.325 4.320 -0.000 0.000 0.220 142 A C 2.505 179.957 177.584 -0.219 0.000 1.158 142 A CA 1.656 53.377 52.037 -0.527 0.000 0.665 142 A CB -0.374 18.360 19.000 -0.444 0.000 0.795 142 A HN 0.357 nan 8.150 nan 0.000 0.460 143 V N -1.347 118.475 119.914 -0.152 0.000 3.013 143 V HA 0.057 4.176 4.120 -0.000 0.000 0.238 143 V C 2.021 178.086 176.094 -0.048 0.000 1.161 143 V CA 0.640 62.894 62.300 -0.078 0.000 1.170 143 V CB -0.385 31.406 31.823 -0.053 0.000 0.917 143 V HN 0.478 nan 8.190 nan 0.000 0.478 144 L N 0.985 122.187 121.223 -0.036 0.000 2.478 144 L HA 0.153 4.493 4.340 -0.000 0.000 0.223 144 L C 2.060 178.919 176.870 -0.020 0.000 1.140 144 L CA 1.333 56.165 54.840 -0.014 0.000 0.842 144 L CB -0.554 41.511 42.059 0.009 0.000 0.953 144 L HN 0.483 nan 8.230 nan 0.000 0.452 145 G N -0.572 108.210 108.800 -0.030 0.000 3.159 145 G HA2 0.171 4.131 3.960 -0.000 0.000 0.232 145 G HA3 0.171 4.131 3.960 -0.000 0.000 0.232 145 G C 0.167 175.051 174.900 -0.027 0.000 1.116 145 G CA -0.205 44.880 45.100 -0.025 0.000 0.767 145 G HN 0.024 nan 8.290 nan 0.000 0.547 146 L N 1.070 122.272 121.223 -0.035 0.000 2.326 146 L HA 0.399 4.739 4.340 -0.000 0.000 0.278 146 L C 0.935 177.792 176.870 -0.022 0.000 1.092 146 L CA -0.409 54.413 54.840 -0.030 0.000 0.810 146 L CB 1.113 43.149 42.059 -0.039 0.000 1.153 146 L HN -0.046 nan 8.230 nan 0.000 0.439 147 D N 1.823 122.213 120.400 -0.018 0.000 2.154 147 D HA -0.218 4.422 4.640 -0.000 0.000 0.190 147 D C 0.475 176.768 176.300 -0.012 0.000 1.003 147 D CA 1.828 55.820 54.000 -0.014 0.000 0.849 147 D CB 0.101 40.895 40.800 -0.012 0.000 0.942 147 D HN 0.550 nan 8.370 nan 0.000 0.446 148 N N 0.929 119.621 118.700 -0.012 0.000 2.484 148 N HA 0.036 4.776 4.740 -0.000 0.000 0.245 148 N C -0.037 175.466 175.510 -0.011 0.000 1.184 148 N CA -0.213 52.831 53.050 -0.010 0.000 0.884 148 N CB -0.144 38.337 38.487 -0.009 0.000 1.182 148 N HN 0.148 nan 8.380 nan 0.000 0.493 149 L N 2.004 123.219 121.223 -0.013 0.000 2.737 149 L HA -0.077 4.263 4.340 -0.000 0.000 0.279 149 L C 0.875 177.738 176.870 -0.012 0.000 1.200 149 L CA 0.243 55.075 54.840 -0.013 0.000 0.952 149 L CB -0.368 41.684 42.059 -0.012 0.000 1.240 149 L HN 0.259 nan 8.230 nan 0.000 0.486 150 T N 0.549 115.097 114.554 -0.011 0.000 2.898 150 T HA 0.144 4.494 4.350 -0.000 0.000 0.301 150 T C 0.978 175.667 174.700 -0.017 0.000 1.049 150 T CA -0.293 61.801 62.100 -0.009 0.000 1.095 150 T CB 0.642 69.508 68.868 -0.003 0.000 0.976 150 T HN 0.654 nan 8.240 nan 0.000 0.539 151 D N 1.472 121.860 120.400 -0.020 0.000 2.106 151 D HA -0.164 4.476 4.640 -0.000 0.000 0.191 151 D C 1.590 177.847 176.300 -0.071 0.000 0.997 151 D CA 1.901 55.877 54.000 -0.039 0.000 0.834 151 D CB -0.572 40.210 40.800 -0.030 0.000 0.956 151 D HN 0.892 nan 8.370 nan 0.000 0.448 152 D N 0.331 120.709 120.400 -0.037 0.000 2.116 152 D HA -0.161 4.479 4.640 -0.000 0.000 0.193 152 D C 1.595 177.866 176.300 -0.047 0.000 0.998 152 D CA 1.412 55.397 54.000 -0.024 0.000 0.836 152 D CB -0.217 40.628 40.800 0.074 0.000 0.951 152 D HN 0.209 nan 8.370 nan 0.000 0.449 153 N N -0.803 117.887 118.700 -0.017 0.000 2.223 153 N HA -0.129 4.611 4.740 -0.000 0.000 0.185 153 N C 1.738 177.231 175.510 -0.028 0.000 1.016 153 N CA 0.758 53.802 53.050 -0.009 0.000 0.863 153 N CB -0.096 38.390 38.487 -0.003 0.000 0.983 153 N HN 0.228 nan 8.380 nan 0.000 0.429 154 A N 1.404 124.195 122.820 -0.049 0.000 1.873 154 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 154 A C 2.043 179.580 177.584 -0.079 0.000 1.186 154 A CA 1.210 53.221 52.037 -0.043 0.000 0.616 154 A CB -0.540 18.435 19.000 -0.041 0.000 0.823 154 A HN 0.283 nan 8.150 nan 0.000 0.442 155 Q N -0.554 119.131 119.800 -0.193 0.000 2.181 155 Q HA -0.143 4.197 4.340 -0.000 0.000 0.205 155 Q C 2.059 177.916 176.000 -0.239 0.000 0.980 155 Q CA 1.337 56.935 55.803 -0.341 0.000 0.862 155 Q CB -0.213 28.040 28.738 -0.809 0.000 0.905 155 Q HN 0.585 nan 8.270 nan 0.000 0.429 156 R N -0.170 120.260 120.500 -0.117 0.000 2.285 156 R HA -0.007 4.333 4.340 -0.000 0.000 0.213 156 R C 1.718 178.062 176.300 0.073 0.000 1.068 156 R CA 0.811 56.956 56.100 0.074 0.000 1.004 156 R CB 0.017 30.380 30.300 0.105 0.000 0.873 156 R HN 0.199 nan 8.270 nan 0.000 0.467 157 A N 0.982 123.832 122.820 0.050 0.000 1.944 157 A HA 0.085 4.405 4.320 -0.000 0.000 0.207 157 A C 1.807 179.495 177.584 0.174 0.000 1.265 157 A CA 0.342 52.444 52.037 0.107 0.000 0.712 157 A CB 0.216 19.262 19.000 0.076 0.000 0.915 157 A HN 0.330 nan 8.150 nan 0.000 0.470 158 I N -3.518 117.115 120.570 0.105 0.000 4.240 158 I HA 0.452 4.622 4.170 -0.000 0.000 0.331 158 I C -0.168 175.961 176.117 0.021 0.000 1.381 158 I CA -0.289 61.080 61.300 0.114 0.000 1.136 158 I CB 0.735 38.811 38.000 0.126 0.000 1.137 158 I HN 0.057 nan 8.210 nan 0.000 0.411 159 L N 2.458 123.676 121.223 -0.010 0.000 2.287 159 L HA 0.413 4.753 4.340 -0.000 0.000 0.280 159 L C 1.195 178.063 176.870 -0.004 0.000 1.055 159 L CA 0.066 54.888 54.840 -0.030 0.000 0.863 159 L CB 0.662 42.681 42.059 -0.066 0.000 1.245 159 L HN 0.069 nan 8.230 nan 0.000 0.432 160 K N 2.191 122.558 120.400 -0.056 0.000 2.089 160 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 160 K C 0.983 177.565 176.600 -0.029 0.000 1.048 160 K CA 1.965 58.210 56.287 -0.071 0.000 0.926 160 K CB 0.004 32.398 32.500 -0.178 0.000 0.714 160 K HN 0.537 nan 8.250 nan 0.000 0.448 161 K N 0.089 120.476 120.400 -0.021 0.000 2.444 161 K HA 0.002 4.321 4.320 -0.000 0.000 0.193 161 K C 0.236 176.869 176.600 0.056 0.000 1.024 161 K CA -0.141 56.146 56.287 0.000 0.000 1.077 161 K CB -0.015 32.473 32.500 -0.019 0.000 0.833 161 K HN 0.155 nan 8.250 nan 0.000 0.517 162 H N 0.562 119.616 119.070 -0.027 0.000 2.897 162 H HA 0.036 4.592 4.556 -0.000 0.000 0.347 162 H C 1.182 176.505 175.328 -0.009 0.000 1.068 162 H CA 0.123 56.163 56.048 -0.013 0.000 1.426 162 H CB 0.981 30.740 29.762 -0.005 0.000 1.410 162 H HN 0.137 nan 8.280 nan 0.000 0.597 163 A N 4.028 126.579 122.820 -0.449 0.000 1.940 163 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 163 A C 0.620 178.085 177.584 -0.199 0.000 1.176 163 A CA 1.535 53.396 52.037 -0.293 0.000 0.631 163 A CB -0.426 18.385 19.000 -0.316 0.000 0.814 163 A HN 0.858 nan 8.150 nan 0.000 0.446 164 N N -0.820 117.740 118.700 -0.233 0.000 2.392 164 N HA 0.445 5.185 4.740 -0.000 0.000 0.283 164 N C -0.755 174.837 175.510 0.137 0.000 1.003 164 N CA -0.343 52.705 53.050 -0.004 0.000 0.892 164 N CB 1.155 39.663 38.487 0.035 0.000 1.193 164 N HN 0.186 nan 8.380 nan 0.000 0.487 165 K N 0.952 121.407 120.400 0.091 0.000 2.792 165 K HA 0.057 4.377 4.320 -0.000 0.000 0.207 165 K C -0.570 176.082 176.600 0.086 0.000 1.103 165 K CA -0.169 56.179 56.287 0.102 0.000 1.048 165 K CB 0.418 32.962 32.500 0.074 0.000 0.777 165 K HN 0.556 nan 8.250 nan 0.000 0.468 166 D N 1.177 121.624 120.400 0.079 0.000 2.413 166 D HA -0.020 4.620 4.640 -0.000 0.000 0.237 166 D C 0.279 176.620 176.300 0.068 0.000 1.171 166 D CA -0.064 53.975 54.000 0.065 0.000 0.839 166 D CB 0.255 41.085 40.800 0.049 0.000 0.950 166 D HN 0.103 nan 8.370 nan 0.000 0.499 167 K N -0.645 119.805 120.400 0.083 0.000 2.609 167 K HA 0.338 4.658 4.320 -0.000 0.000 0.195 167 K C 0.666 177.331 176.600 0.107 0.000 1.144 167 K CA 0.141 56.475 56.287 0.078 0.000 1.084 167 K CB 1.783 34.319 32.500 0.060 0.000 0.877 167 K HN 0.197 nan 8.250 nan 0.000 0.540 168 G N 0.727 109.620 108.800 0.155 0.000 3.514 168 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.197 168 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.197 168 G C 1.148 176.236 174.900 0.314 0.000 1.098 168 G CA 0.090 45.361 45.100 0.286 0.000 0.884 168 G HN 0.171 nan 8.290 nan 0.000 0.433 169 A N 1.342 124.275 122.820 0.188 0.000 1.915 169 A HA 0.166 4.486 4.320 -0.000 0.000 0.220 169 A C 2.842 180.456 177.584 0.049 0.000 1.198 169 A CA 3.688 55.781 52.037 0.093 0.000 0.647 169 A CB -1.114 17.936 19.000 0.083 0.000 0.825 169 A HN 1.824 nan 8.150 nan 0.000 0.456 170 A N -0.594 122.270 122.820 0.074 0.000 1.865 170 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 170 A C 1.901 179.515 177.584 0.050 0.000 1.191 170 A CA 2.172 54.241 52.037 0.054 0.000 0.623 170 A CB -0.623 18.414 19.000 0.061 0.000 0.826 170 A HN 0.524 nan 8.150 nan 0.000 0.444 171 E N -0.540 119.723 120.200 0.104 0.000 2.077 171 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 171 E C 1.873 178.449 176.600 -0.039 0.000 0.989 171 E CA 1.010 57.481 56.400 0.118 0.000 0.800 171 E CB -0.447 29.418 29.700 0.276 0.000 0.746 171 E HN 0.489 nan 8.360 nan 0.000 0.452 172 L N 1.268 122.353 121.223 -0.230 0.000 1.990 172 L HA -0.251 4.089 4.340 -0.000 0.000 0.213 172 L C 2.199 178.894 176.870 -0.292 0.000 1.072 172 L CA 2.046 56.439 54.840 -0.745 0.000 0.755 172 L CB -0.691 40.958 42.059 -0.684 0.000 0.889 172 L HN 0.053 nan 8.230 nan 0.000 0.432 173 E N 0.230 120.355 120.200 -0.126 0.000 2.065 173 E HA -0.284 4.066 4.350 -0.000 0.000 0.201 173 E C 2.176 178.814 176.600 0.063 0.000 1.016 173 E CA 2.109 58.502 56.400 -0.011 0.000 0.818 173 E CB -0.265 29.433 29.700 -0.003 0.000 0.749 173 E HN 0.531 nan 8.360 nan 0.000 0.453 174 K N -0.398 120.013 120.400 0.017 0.000 2.063 174 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 174 K C 2.181 178.782 176.600 0.001 0.000 1.048 174 K CA 1.250 57.550 56.287 0.021 0.000 0.928 174 K CB -0.365 32.146 32.500 0.018 0.000 0.713 174 K HN 0.165 nan 8.250 nan 0.000 0.442 175 L N 0.843 122.044 121.223 -0.036 0.000 2.083 175 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 175 L C 2.001 178.852 176.870 -0.032 0.000 1.083 175 L CA 1.499 56.308 54.840 -0.052 0.000 0.752 175 L CB -0.615 41.365 42.059 -0.132 0.000 0.899 175 L HN 0.087 nan 8.230 nan 0.000 0.433 176 F N 0.542 120.409 119.950 -0.138 0.000 2.069 176 F HA -0.224 4.303 4.527 0.000 0.000 0.298 176 F C 2.226 177.987 175.800 -0.066 0.000 1.113 176 F CA 1.826 59.764 58.000 -0.103 0.000 1.214 176 F CB -0.351 38.585 39.000 -0.107 0.000 0.978 176 F HN 0.015 nan 8.300 nan 0.000 0.474 177 K N 0.917 121.242 120.400 -0.125 0.000 2.057 177 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 177 K C 2.359 178.843 176.600 -0.193 0.000 1.049 177 K CA 1.246 57.415 56.287 -0.196 0.000 0.931 177 K CB -1.423 31.065 32.500 -0.021 0.000 0.714 177 K HN 0.391 nan 8.250 nan 0.000 0.440 178 A N 1.278 124.025 122.820 -0.121 0.000 1.865 178 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 178 A C 2.551 180.059 177.584 -0.126 0.000 1.191 178 A CA 2.010 53.990 52.037 -0.095 0.000 0.623 178 A CB -0.882 18.084 19.000 -0.055 0.000 0.826 178 A HN 0.062 nan 8.150 nan 0.000 0.444 179 V N 0.318 120.140 119.914 -0.154 0.000 2.490 179 V HA -0.279 3.841 4.120 -0.000 0.000 0.250 179 V C 2.527 178.498 176.094 -0.205 0.000 1.061 179 V CA 2.330 64.539 62.300 -0.153 0.000 1.064 179 V CB -0.786 30.954 31.823 -0.138 0.000 0.670 179 V HN 0.812 nan 8.190 nan 0.000 0.461 180 E N 0.550 120.550 120.200 -0.334 0.000 2.058 180 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 180 E C 2.020 178.506 176.600 -0.191 0.000 0.997 180 E CA 1.721 57.916 56.400 -0.342 0.000 0.801 180 E CB -0.125 29.263 29.700 -0.520 0.000 0.746 180 E HN 0.616 nan 8.360 nan 0.000 0.450 181 N N 0.817 119.423 118.700 -0.156 0.000 2.270 181 N HA -0.128 4.612 4.740 -0.000 0.000 0.181 181 N C 2.012 177.475 175.510 -0.078 0.000 1.016 181 N CA 0.594 53.585 53.050 -0.098 0.000 0.870 181 N CB -0.242 38.198 38.487 -0.077 0.000 0.979 181 N HN 0.282 nan 8.380 nan 0.000 0.431 182 L N 0.423 121.597 121.223 -0.083 0.000 2.131 182 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 182 L C 2.403 179.238 176.870 -0.059 0.000 1.092 182 L CA 0.940 55.743 54.840 -0.062 0.000 0.759 182 L CB -0.202 41.822 42.059 -0.059 0.000 0.903 182 L HN 0.099 nan 8.230 nan 0.000 0.435 183 S N -0.131 115.523 115.700 -0.076 0.000 2.338 183 S HA -0.210 4.260 4.470 -0.000 0.000 0.218 183 S C 1.922 176.491 174.600 -0.053 0.000 1.032 183 S CA 1.425 59.586 58.200 -0.065 0.000 0.999 183 S CB -0.032 63.119 63.200 -0.082 0.000 0.905 183 S HN 0.382 nan 8.310 nan 0.000 0.439 184 K N 1.101 121.465 120.400 -0.059 0.000 2.059 184 K HA -0.145 4.175 4.320 -0.000 0.000 0.212 184 K C 2.368 178.947 176.600 -0.035 0.000 1.050 184 K CA 1.467 57.728 56.287 -0.045 0.000 0.927 184 K CB -0.529 31.943 32.500 -0.047 0.000 0.714 184 K HN 0.444 nan 8.250 nan 0.000 0.447 185 A N 1.248 124.045 122.820 -0.037 0.000 1.940 185 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 185 A C 2.323 179.892 177.584 -0.024 0.000 1.176 185 A CA 2.108 54.128 52.037 -0.029 0.000 0.631 185 A CB -0.652 18.330 19.000 -0.030 0.000 0.814 185 A HN 0.396 nan 8.150 nan 0.000 0.446 186 A N -1.344 121.460 122.820 -0.026 0.000 1.943 186 A HA -0.024 4.296 4.320 -0.000 0.000 0.213 186 A C 2.077 179.649 177.584 -0.019 0.000 1.181 186 A CA 1.123 53.147 52.037 -0.021 0.000 0.653 186 A CB -0.393 18.594 19.000 -0.022 0.000 0.833 186 A HN 0.592 nan 8.150 nan 0.000 0.451 187 Q N 0.108 119.896 119.800 -0.021 0.000 2.084 187 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 187 Q C 1.744 177.735 176.000 -0.015 0.000 0.978 187 Q CA 1.770 57.562 55.803 -0.018 0.000 0.844 187 Q CB -0.298 28.428 28.738 -0.020 0.000 0.898 187 Q HN 0.938 nan 8.270 nan 0.000 0.426 188 D N -0.514 119.876 120.400 -0.016 0.000 2.117 188 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 188 D C 1.633 177.926 176.300 -0.011 0.000 0.982 188 D CA 1.741 55.733 54.000 -0.013 0.000 0.828 188 D CB -0.447 40.345 40.800 -0.014 0.000 0.967 188 D HN -0.053 nan 8.370 nan 0.000 0.464 189 T N 0.195 114.741 114.554 -0.012 0.000 2.699 189 T HA -0.177 4.172 4.350 -0.000 0.000 0.268 189 T C 1.714 176.409 174.700 -0.009 0.000 1.036 189 T CA 1.400 63.494 62.100 -0.011 0.000 1.147 189 T CB -0.510 68.351 68.868 -0.011 0.000 0.862 189 T HN 0.174 nan 8.240 nan 0.000 0.446 190 L N 1.439 122.657 121.223 -0.010 0.000 1.989 190 L HA -0.082 4.258 4.340 -0.000 0.000 0.211 190 L C 2.212 179.078 176.870 -0.007 0.000 1.071 190 L CA 1.871 56.706 54.840 -0.008 0.000 0.749 190 L CB -0.552 41.502 42.059 -0.008 0.000 0.890 190 L HN -0.028 nan 8.230 nan 0.000 0.431 191 K N 0.200 120.595 120.400 -0.007 0.000 2.173 191 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 191 K C 1.898 178.494 176.600 -0.006 0.000 1.046 191 K CA 1.971 58.254 56.287 -0.006 0.000 0.929 191 K CB -0.856 31.640 32.500 -0.007 0.000 0.720 191 K HN 0.646 nan 8.250 nan 0.000 0.453 192 N N 0.659 119.356 118.700 -0.006 0.000 2.028 192 N HA -0.150 4.590 4.740 -0.000 0.000 0.194 192 N C 1.922 177.429 175.510 -0.005 0.000 1.050 192 N CA 1.051 54.097 53.050 -0.005 0.000 0.848 192 N CB -0.208 38.276 38.487 -0.006 0.000 1.038 192 N HN 0.159 nan 8.380 nan 0.000 0.423 193 A N 0.868 123.685 122.820 -0.005 0.000 2.084 193 A HA -0.117 4.203 4.320 -0.000 0.000 0.221 193 A C 2.280 179.861 177.584 -0.004 0.000 1.161 193 A CA 1.328 53.362 52.037 -0.004 0.000 0.653 193 A CB -0.509 18.488 19.000 -0.005 0.000 0.802 193 A HN 0.149 nan 8.150 nan 0.000 0.457 194 V N -0.705 119.207 119.914 -0.004 0.000 2.426 194 V HA -0.118 4.002 4.120 -0.000 0.000 0.242 194 V C 2.219 178.311 176.094 -0.003 0.000 1.036 194 V CA 1.900 64.198 62.300 -0.003 0.000 1.044 194 V CB -0.488 31.333 31.823 -0.004 0.000 0.688 194 V HN 0.501 nan 8.190 nan 0.000 0.462 195 K N 1.049 121.447 120.400 -0.003 0.000 2.217 195 K HA -0.117 4.203 4.320 -0.000 0.000 0.202 195 K C 1.615 178.213 176.600 -0.003 0.000 1.051 195 K CA 1.205 57.490 56.287 -0.003 0.000 0.952 195 K CB -0.087 32.411 32.500 -0.003 0.000 0.736 195 K HN 0.720 nan 8.250 nan 0.000 0.453 196 E N 0.891 121.089 120.200 -0.003 0.000 2.365 196 E HA -0.060 4.290 4.350 -0.000 0.000 0.188 196 E C 1.225 177.824 176.600 -0.003 0.000 1.102 196 E CA 0.128 56.527 56.400 -0.003 0.000 0.927 196 E CB 0.081 29.779 29.700 -0.003 0.000 1.073 196 E HN 0.089 nan 8.360 nan 0.000 0.467 197 L N 0.786 122.008 121.223 -0.002 0.000 2.470 197 L HA 0.095 4.435 4.340 -0.000 0.000 0.219 197 L C 1.605 178.474 176.870 -0.002 0.000 1.071 197 L CA 1.254 56.093 54.840 -0.002 0.000 0.850 197 L CB 0.553 42.611 42.059 -0.002 0.000 1.040 197 L HN 0.289 nan 8.230 nan 0.000 0.475 198 T N -3.021 111.532 114.554 -0.002 0.000 3.258 198 T HA 0.427 4.776 4.350 -0.000 0.000 0.259 198 T C 0.276 174.975 174.700 -0.002 0.000 0.963 198 T CA -0.309 61.790 62.100 -0.002 0.000 0.919 198 T CB -0.237 68.630 68.868 -0.002 0.000 1.110 198 T HN 0.063 nan 8.240 nan 0.000 0.550 199 S N 2.488 118.187 115.700 -0.002 0.000 2.595 199 S HA 0.702 5.172 4.470 -0.000 0.000 0.281 199 S C -2.624 171.975 174.600 -0.002 0.000 1.117 199 S CA -1.182 57.017 58.200 -0.002 0.000 0.873 199 S CB 1.781 64.980 63.200 -0.002 0.000 1.108 199 S HN 0.370 nan 8.310 nan 0.000 0.477 200 P HA 0.175 nan 4.420 nan 0.000 0.270 200 P C -0.830 176.469 177.300 -0.002 0.000 1.221 200 P CA -0.138 62.962 63.100 -0.002 0.000 0.788 200 P CB 0.255 31.954 31.700 -0.001 0.000 0.904 201 I N 0.861 121.430 120.570 -0.002 0.000 2.529 201 I HA 0.080 4.250 4.170 -0.000 0.000 0.284 201 I C 1.346 177.462 176.117 -0.002 0.000 1.082 201 I CA -0.317 60.982 61.300 -0.002 0.000 1.406 201 I CB 0.492 38.491 38.000 -0.001 0.000 1.405 201 I HN 0.299 nan 8.210 nan 0.000 0.548 202 V N 3.172 123.085 119.914 -0.002 0.000 0.688 202 V HA -0.340 3.780 4.120 -0.000 0.000 0.092 202 V C 0.173 176.266 176.094 -0.002 0.000 0.820 202 V CA 1.128 63.427 62.300 -0.002 0.000 3.106 202 V CB -1.778 30.044 31.823 -0.002 0.000 0.214 202 V HN 1.251 nan 8.190 nan 0.000 0.138 203 A N 0.000 122.819 122.820 -0.002 0.000 2.254 203 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 203 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 203 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 203 A HN 0.000 nan 8.150 nan 0.000 0.486