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 2p9s_1_F DATA FIRST_RESID 2 DATA SEQUENCE TATLRPYLSA VRATLQAALC LENFSSQVVE RHNKPEVEVR SSKELLLQPV DATA SEQUENCE TISRNEKEKV LIEGSINSVR VSIAVKQADE IEKILCHKFM RFMMMRAENF DATA SEQUENCE FILRRKPVEG YDISFLITNF HTEQMYKHKL VDFVIHFMEE IDKEISEMKL DATA SEQUENCE SVNARARIVA EEFLKNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.706 174.700 0.010 0.000 1.109 2 T CA 0.000 62.105 62.100 0.008 0.000 1.349 2 T CB 0.000 68.879 68.868 0.018 0.000 0.612 3 A N -0.441 122.389 122.820 0.016 0.000 4.219 3 A HA -0.239 4.081 4.320 -0.000 0.000 0.252 3 A C 1.786 179.385 177.584 0.024 0.000 0.737 3 A CA 3.294 55.342 52.037 0.017 0.000 1.245 3 A CB -2.816 16.191 19.000 0.011 0.000 1.105 3 A HN 1.529 nan 8.150 nan 0.000 0.713 4 T N -1.966 112.602 114.554 0.023 0.000 3.054 4 T HA 0.393 4.742 4.350 -0.000 0.000 0.255 4 T C 1.450 176.189 174.700 0.065 0.000 1.035 4 T CA 1.094 63.213 62.100 0.032 0.000 0.941 4 T CB -0.329 68.540 68.868 0.002 0.000 1.026 4 T HN 0.811 nan 8.240 nan 0.000 0.533 5 L N 1.732 122.996 121.223 0.068 0.000 1.973 5 L HA 0.263 4.603 4.340 -0.000 0.000 0.208 5 L C 2.538 179.496 176.870 0.146 0.000 1.073 5 L CA 1.714 56.624 54.840 0.116 0.000 0.746 5 L CB -0.634 41.474 42.059 0.082 0.000 0.891 5 L HN 0.044 nan 8.230 nan 0.000 0.433 6 R N -0.287 120.268 120.500 0.090 0.000 2.103 6 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 6 R C -0.052 176.295 176.300 0.078 0.000 1.142 6 R CA 2.240 58.383 56.100 0.071 0.000 0.960 6 R CB -1.719 28.610 30.300 0.048 0.000 0.858 6 R HN 0.364 nan 8.270 nan 0.000 0.439 7 P HA -0.165 nan 4.420 nan 0.000 0.215 7 P C 1.037 178.414 177.300 0.129 0.000 1.157 7 P CA 1.113 64.267 63.100 0.089 0.000 0.868 7 P CB -0.369 31.381 31.700 0.084 0.000 0.788 8 Y N 0.683 120.996 120.300 0.022 0.000 2.053 8 Y HA -0.224 4.326 4.550 -0.000 0.000 0.277 8 Y C 2.056 177.974 175.900 0.030 0.000 1.159 8 Y CA 1.575 59.691 58.100 0.027 0.000 1.125 8 Y CB -1.284 37.192 38.460 0.028 0.000 0.969 8 Y HN -0.217 nan 8.280 nan 0.000 0.492 9 L N -0.907 120.275 121.223 -0.069 0.000 2.131 9 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 9 L C 2.514 179.321 176.870 -0.104 0.000 1.092 9 L CA 1.479 56.214 54.840 -0.175 0.000 0.759 9 L CB -0.736 41.297 42.059 -0.043 0.000 0.903 9 L HN 0.187 nan 8.230 nan 0.000 0.435 10 S N -0.085 115.595 115.700 -0.034 0.000 2.368 10 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 10 S C 2.190 176.771 174.600 -0.030 0.000 1.029 10 S CA 1.147 59.337 58.200 -0.018 0.000 0.988 10 S CB -0.141 63.064 63.200 0.008 0.000 0.838 10 S HN 0.495 nan 8.310 nan 0.000 0.462 11 A N 0.801 123.604 122.820 -0.029 0.000 1.972 11 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 11 A C 2.232 179.776 177.584 -0.066 0.000 1.169 11 A CA 1.233 53.256 52.037 -0.023 0.000 0.635 11 A CB -0.607 18.404 19.000 0.018 0.000 0.810 11 A HN 0.360 nan 8.150 nan 0.000 0.446 12 V N -0.269 119.555 119.914 -0.149 0.000 2.488 12 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 12 V C 2.570 178.606 176.094 -0.097 0.000 1.046 12 V CA 1.906 64.106 62.300 -0.167 0.000 1.053 12 V CB -0.723 30.907 31.823 -0.322 0.000 0.679 12 V HN 0.667 nan 8.190 nan 0.000 0.458 13 R N 0.559 121.011 120.500 -0.080 0.000 2.073 13 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 13 R C 2.315 178.601 176.300 -0.023 0.000 1.134 13 R CA 1.765 57.840 56.100 -0.041 0.000 0.952 13 R CB -0.455 29.830 30.300 -0.024 0.000 0.850 13 R HN 0.457 nan 8.270 nan 0.000 0.433 14 A N 0.138 122.946 122.820 -0.021 0.000 1.883 14 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 14 A C 2.163 179.741 177.584 -0.011 0.000 1.186 14 A CA 2.114 54.145 52.037 -0.010 0.000 0.624 14 A CB -0.966 18.030 19.000 -0.007 0.000 0.822 14 A HN 0.502 nan 8.150 nan 0.000 0.444 15 T N 0.439 114.982 114.554 -0.018 0.000 2.881 15 T HA -0.052 4.298 4.350 -0.000 0.000 0.270 15 T C 1.705 176.396 174.700 -0.016 0.000 1.068 15 T CA 1.340 63.432 62.100 -0.015 0.000 1.131 15 T CB -0.315 68.543 68.868 -0.016 0.000 0.871 15 T HN 0.369 nan 8.240 nan 0.000 0.479 16 L N 0.503 121.713 121.223 -0.021 0.000 2.156 16 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 16 L C 2.913 179.779 176.870 -0.006 0.000 1.095 16 L CA 1.005 55.833 54.840 -0.019 0.000 0.770 16 L CB -0.504 41.537 42.059 -0.029 0.000 0.914 16 L HN 0.282 nan 8.230 nan 0.000 0.439 17 Q N 0.237 120.037 119.800 -0.000 0.000 2.061 17 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 17 Q C 2.304 178.307 176.000 0.006 0.000 0.984 17 Q CA 2.018 57.827 55.803 0.011 0.000 0.846 17 Q CB -0.056 28.689 28.738 0.011 0.000 0.902 17 Q HN 0.528 nan 8.270 nan 0.000 0.421 18 A N 0.470 123.290 122.820 -0.001 0.000 1.898 18 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 18 A C 2.214 179.795 177.584 -0.006 0.000 1.181 18 A CA 1.664 53.699 52.037 -0.003 0.000 0.620 18 A CB -0.856 18.141 19.000 -0.005 0.000 0.819 18 A HN 0.536 nan 8.150 nan 0.000 0.442 19 A N -0.442 122.373 122.820 -0.007 0.000 1.897 19 A HA 0.144 4.463 4.320 -0.000 0.000 0.215 19 A C 1.491 179.070 177.584 -0.007 0.000 1.181 19 A CA 0.790 52.821 52.037 -0.010 0.000 0.620 19 A CB -0.482 18.512 19.000 -0.011 0.000 0.821 19 A HN 0.413 nan 8.150 nan 0.000 0.443 20 L N 0.755 121.978 121.223 -0.001 0.000 2.803 20 L HA 0.030 4.370 4.340 -0.000 0.000 0.241 20 L C -0.746 176.128 176.870 0.006 0.000 1.404 20 L CA -0.454 54.390 54.840 0.006 0.000 1.211 20 L CB -0.747 41.321 42.059 0.014 0.000 1.585 20 L HN 0.323 nan 8.230 nan 0.000 0.430 21 C N 1.633 120.930 119.300 -0.005 0.000 2.492 21 C HA 0.501 4.960 4.460 -0.000 0.000 0.284 21 C C 0.310 175.285 174.990 -0.024 0.000 1.082 21 C CA -0.760 58.252 59.018 -0.009 0.000 1.555 21 C CB -0.393 27.341 27.740 -0.010 0.000 1.798 21 C HN 0.390 nan 8.230 nan 0.000 0.413 22 L N 2.743 123.949 121.223 -0.029 0.000 2.323 22 L HA 0.802 5.142 4.340 -0.000 0.000 0.265 22 L C -0.153 176.680 176.870 -0.062 0.000 1.012 22 L CA -0.510 54.300 54.840 -0.049 0.000 0.820 22 L CB 1.759 43.786 42.059 -0.054 0.000 1.334 22 L HN 0.590 nan 8.230 nan 0.000 0.427 23 E N 0.025 120.185 120.200 -0.067 0.000 2.408 23 E HA 0.315 4.665 4.350 -0.000 0.000 0.275 23 E C -1.315 175.238 176.600 -0.078 0.000 0.935 23 E CA -0.994 55.365 56.400 -0.067 0.000 0.775 23 E CB 1.739 31.428 29.700 -0.018 0.000 1.277 23 E HN 0.417 nan 8.360 nan 0.000 0.455 24 N N 1.203 119.827 118.700 -0.125 0.000 2.454 24 N HA 0.092 4.832 4.740 -0.000 0.000 0.260 24 N C -1.693 173.852 175.510 0.059 0.000 1.218 24 N CA 0.282 53.239 53.050 -0.155 0.000 0.904 24 N CB 0.216 38.589 38.487 -0.189 0.000 1.065 24 N HN 0.509 nan 8.380 nan 0.000 0.462 25 F N 2.221 122.118 119.950 -0.090 0.000 2.659 25 F HA 0.288 4.815 4.527 -0.000 0.000 0.342 25 F C -0.189 175.619 175.800 0.013 0.000 1.168 25 F CA -0.569 57.413 58.000 -0.030 0.000 1.003 25 F CB 0.721 39.705 39.000 -0.025 0.000 1.267 25 F HN 0.246 nan 8.300 nan 0.000 0.463 26 S N 2.416 117.891 115.700 -0.377 0.000 2.579 26 S HA 0.137 4.607 4.470 -0.000 0.000 0.275 26 S C 0.143 174.544 174.600 -0.332 0.000 1.345 26 S CA -0.454 57.599 58.200 -0.246 0.000 1.031 26 S CB 1.197 64.264 63.200 -0.221 0.000 0.892 26 S HN 0.687 nan 8.310 nan 0.000 0.529 27 S N 0.498 116.159 115.700 -0.065 0.000 2.549 27 S HA 0.060 4.530 4.470 -0.000 0.000 0.283 27 S C 0.972 175.549 174.600 -0.038 0.000 1.320 27 S CA -0.275 57.940 58.200 0.026 0.000 1.058 27 S CB 0.564 63.823 63.200 0.099 0.000 0.882 27 S HN 0.749 nan 8.310 nan 0.000 0.498 28 Q N 2.781 122.610 119.800 0.049 0.000 2.302 28 Q HA 0.058 4.398 4.340 -0.000 0.000 0.202 28 Q C 1.625 177.641 176.000 0.027 0.000 0.936 28 Q CA 0.706 56.533 55.803 0.040 0.000 0.886 28 Q CB 0.188 29.015 28.738 0.147 0.000 0.986 28 Q HN 0.750 nan 8.270 nan 0.000 0.487 29 V N -0.465 119.471 119.914 0.037 0.000 2.685 29 V HA 0.036 4.156 4.120 -0.000 0.000 0.244 29 V C 0.611 176.682 176.094 -0.039 0.000 1.054 29 V CA 0.551 62.856 62.300 0.008 0.000 1.076 29 V CB 0.875 32.712 31.823 0.024 0.000 0.725 29 V HN -0.053 nan 8.190 nan 0.000 0.467 30 V N 1.388 121.264 119.914 -0.063 0.000 2.495 30 V HA 0.398 4.518 4.120 -0.000 0.000 0.298 30 V C -0.207 175.791 176.094 -0.160 0.000 1.031 30 V CA -1.033 61.154 62.300 -0.189 0.000 0.871 30 V CB 1.658 33.242 31.823 -0.400 0.000 0.988 30 V HN 0.609 nan 8.190 nan 0.000 0.432 31 E N 5.479 125.583 120.200 -0.160 0.000 2.417 31 E HA 0.169 4.519 4.350 -0.000 0.000 0.261 31 E C 0.556 177.151 176.600 -0.009 0.000 1.000 31 E CA 0.115 56.470 56.400 -0.076 0.000 0.919 31 E CB 0.122 29.786 29.700 -0.061 0.000 0.955 31 E HN 0.539 nan 8.360 nan 0.000 0.455 32 R N 1.843 122.366 120.500 0.038 0.000 3.641 32 R HA -0.222 4.118 4.340 -0.000 0.000 0.286 32 R C -0.490 175.938 176.300 0.213 0.000 1.153 32 R CA 0.996 57.152 56.100 0.094 0.000 0.775 32 R CB -2.212 28.134 30.300 0.077 0.000 1.215 32 R HN 0.758 nan 8.270 nan 0.000 0.474 33 H N -0.534 118.531 119.070 -0.009 0.000 2.615 33 H HA 0.394 4.949 4.556 -0.000 0.000 0.346 33 H C 0.079 175.418 175.328 0.019 0.000 1.200 33 H CA -1.042 55.009 56.048 0.005 0.000 1.264 33 H CB 1.599 31.368 29.762 0.011 0.000 1.699 33 H HN -0.007 nan 8.280 nan 0.000 0.567 34 N N 1.663 120.434 118.700 0.119 0.000 2.699 34 N HA 0.088 4.828 4.740 -0.000 0.000 0.271 34 N C -1.753 173.833 175.510 0.125 0.000 1.216 34 N CA -0.361 52.768 53.050 0.132 0.000 0.844 34 N CB 1.080 39.655 38.487 0.146 0.000 1.462 34 N HN 0.577 nan 8.380 nan 0.000 0.555 35 K N 1.973 122.465 120.400 0.153 0.000 2.385 35 K HA 0.558 4.878 4.320 -0.000 0.000 0.248 35 K C -2.565 174.117 176.600 0.137 0.000 0.955 35 K CA -1.846 54.515 56.287 0.123 0.000 0.816 35 K CB 2.396 34.961 32.500 0.108 0.000 1.250 35 K HN 0.293 nan 8.250 nan 0.000 0.434 36 P HA -0.003 nan 4.420 nan 0.000 0.269 36 P C -0.029 177.311 177.300 0.066 0.000 1.263 36 P CA 0.167 63.321 63.100 0.089 0.000 0.813 36 P CB 0.723 32.470 31.700 0.078 0.000 0.868 37 E N 2.510 122.741 120.200 0.052 0.000 2.171 37 E HA -0.128 4.222 4.350 -0.000 0.000 0.197 37 E C 1.697 178.302 176.600 0.009 0.000 0.997 37 E CA 0.897 57.311 56.400 0.022 0.000 0.810 37 E CB -0.625 29.049 29.700 -0.044 0.000 0.738 37 E HN 0.265 nan 8.360 nan 0.000 0.467 38 V N 1.142 121.060 119.914 0.006 0.000 2.759 38 V HA -0.181 3.939 4.120 -0.000 0.000 0.256 38 V C 1.899 178.003 176.094 0.016 0.000 1.080 38 V CA 1.555 63.858 62.300 0.005 0.000 1.101 38 V CB 0.009 31.835 31.823 0.005 0.000 0.698 38 V HN 0.119 nan 8.190 nan 0.000 0.477 39 E N 0.001 120.217 120.200 0.027 0.000 2.045 39 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 39 E C 2.250 178.868 176.600 0.030 0.000 0.968 39 E CA 1.656 58.073 56.400 0.028 0.000 0.813 39 E CB -0.588 29.132 29.700 0.035 0.000 0.780 39 E HN 0.614 nan 8.360 nan 0.000 0.455 40 V N -0.325 119.612 119.914 0.038 0.000 2.427 40 V HA -0.063 4.057 4.120 -0.000 0.000 0.248 40 V C 0.924 177.038 176.094 0.034 0.000 1.051 40 V CA 1.267 63.592 62.300 0.042 0.000 1.048 40 V CB -0.893 30.965 31.823 0.059 0.000 0.666 40 V HN 0.260 nan 8.190 nan 0.000 0.456 41 R N 0.631 121.148 120.500 0.028 0.000 3.741 41 R HA -0.174 4.166 4.340 -0.000 0.000 0.292 41 R C 1.213 177.526 176.300 0.022 0.000 1.176 41 R CA 0.803 56.914 56.100 0.019 0.000 0.794 41 R CB -2.745 27.564 30.300 0.015 0.000 1.213 41 R HN 0.874 nan 8.270 nan 0.000 0.494 42 S N -1.716 114.004 115.700 0.032 0.000 2.631 42 S HA 0.177 4.646 4.470 -0.000 0.000 0.217 42 S C 0.350 174.971 174.600 0.035 0.000 0.958 42 S CA -0.259 57.961 58.200 0.034 0.000 0.920 42 S CB 0.801 64.026 63.200 0.041 0.000 0.776 42 S HN 0.199 nan 8.310 nan 0.000 0.517 43 S N 1.662 117.379 115.700 0.028 0.000 2.620 43 S HA 0.360 4.829 4.470 -0.000 0.000 0.244 43 S C 0.419 175.019 174.600 -0.001 0.000 1.192 43 S CA -0.883 57.331 58.200 0.024 0.000 1.148 43 S CB 1.243 64.471 63.200 0.047 0.000 1.106 43 S HN 0.078 nan 8.310 nan 0.000 0.474 44 K N 2.328 122.729 120.400 0.001 0.000 2.074 44 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 44 K C 2.121 178.709 176.600 -0.020 0.000 1.048 44 K CA 1.438 57.721 56.287 -0.007 0.000 0.926 44 K CB -0.196 32.304 32.500 -0.001 0.000 0.713 44 K HN 0.764 nan 8.250 nan 0.000 0.444 45 E N 1.400 121.588 120.200 -0.019 0.000 2.204 45 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 45 E C 1.739 178.299 176.600 -0.066 0.000 0.990 45 E CA 0.947 57.329 56.400 -0.030 0.000 0.821 45 E CB -0.495 29.195 29.700 -0.015 0.000 0.750 45 E HN 0.345 nan 8.360 nan 0.000 0.477 46 L N 0.643 121.808 121.223 -0.096 0.000 2.599 46 L HA 0.214 4.554 4.340 -0.000 0.000 0.230 46 L C 0.832 177.620 176.870 -0.136 0.000 1.141 46 L CA 0.004 54.737 54.840 -0.178 0.000 0.877 46 L CB -0.186 41.704 42.059 -0.280 0.000 1.009 46 L HN -0.023 nan 8.230 nan 0.000 0.447 47 L N 0.495 121.670 121.223 -0.080 0.000 2.309 47 L HA 0.423 4.762 4.340 -0.000 0.000 0.282 47 L C -0.018 176.824 176.870 -0.045 0.000 1.036 47 L CA -0.475 54.331 54.840 -0.057 0.000 0.806 47 L CB 1.683 43.722 42.059 -0.034 0.000 1.220 47 L HN -0.024 nan 8.230 nan 0.000 0.429 48 L N 1.179 122.378 121.223 -0.041 0.000 2.567 48 L HA 0.341 4.681 4.340 -0.000 0.000 0.238 48 L C 0.169 177.029 176.870 -0.018 0.000 1.168 48 L CA -0.770 54.052 54.840 -0.030 0.000 0.817 48 L CB 0.466 42.507 42.059 -0.030 0.000 1.409 48 L HN 0.500 nan 8.230 nan 0.000 0.502 49 Q N 1.014 120.807 119.800 -0.012 0.000 2.296 49 Q HA 0.251 4.591 4.340 -0.000 0.000 0.262 49 Q C -2.354 173.645 176.000 -0.001 0.000 0.981 49 Q CA -1.384 54.417 55.803 -0.004 0.000 0.905 49 Q CB 0.850 29.588 28.738 -0.001 0.000 1.186 49 Q HN 0.112 nan 8.270 nan 0.000 0.399 50 P HA 0.111 nan 4.420 nan 0.000 0.271 50 P C -1.349 175.959 177.300 0.013 0.000 1.216 50 P CA -0.296 62.807 63.100 0.005 0.000 0.776 50 P CB 0.753 32.461 31.700 0.012 0.000 0.881 51 V N -0.608 119.314 119.914 0.013 0.000 3.078 51 V HA 0.801 4.921 4.120 -0.000 0.000 0.311 51 V C -0.671 175.446 176.094 0.037 0.000 1.138 51 V CA -0.556 61.759 62.300 0.025 0.000 1.007 51 V CB 2.190 34.024 31.823 0.018 0.000 1.045 51 V HN 0.418 nan 8.190 nan 0.000 0.432 52 T N 3.536 118.125 114.554 0.058 0.000 2.876 52 T HA 0.807 5.157 4.350 -0.000 0.000 0.289 52 T C -0.956 173.803 174.700 0.098 0.000 1.014 52 T CA -0.132 62.022 62.100 0.089 0.000 0.986 52 T CB 1.418 70.356 68.868 0.117 0.000 1.021 52 T HN 0.643 nan 8.240 nan 0.000 0.458 53 I N 2.996 123.645 120.570 0.131 0.000 2.418 53 I HA 0.469 4.639 4.170 -0.000 0.000 0.287 53 I C 0.093 176.395 176.117 0.308 0.000 1.008 53 I CA -0.430 60.971 61.300 0.167 0.000 1.104 53 I CB 1.868 39.926 38.000 0.095 0.000 1.264 53 I HN 0.654 nan 8.210 nan 0.000 0.438 54 S N 5.376 121.232 115.700 0.259 0.000 2.502 54 S HA 0.559 5.028 4.470 -0.000 0.000 0.304 54 S C 0.616 175.242 174.600 0.043 0.000 1.097 54 S CA -0.858 57.454 58.200 0.186 0.000 1.045 54 S CB 2.114 65.368 63.200 0.091 0.000 1.019 54 S HN 0.713 nan 8.310 nan 0.000 0.481 55 R N 2.299 122.581 120.500 -0.362 0.000 2.093 55 R HA 0.011 4.351 4.340 -0.000 0.000 0.224 55 R C 0.336 176.500 176.300 -0.228 0.000 1.101 55 R CA 2.008 57.806 56.100 -0.502 0.000 0.979 55 R CB -0.145 29.483 30.300 -1.121 0.000 0.877 55 R HN 0.900 nan 8.270 nan 0.000 0.441 56 N N -2.203 116.385 118.700 -0.186 0.000 3.701 56 N HA -0.009 4.731 4.740 -0.000 0.000 0.328 56 N C 0.065 175.536 175.510 -0.064 0.000 1.359 56 N CA -0.658 52.332 53.050 -0.101 0.000 0.622 56 N CB 0.097 38.523 38.487 -0.103 0.000 3.393 56 N HN -0.133 nan 8.380 nan 0.000 0.505 57 E N -0.946 119.223 120.200 -0.053 0.000 2.340 57 E HA 0.193 4.543 4.350 -0.000 0.000 0.194 57 E C 0.626 177.203 176.600 -0.037 0.000 0.996 57 E CA 0.472 56.851 56.400 -0.035 0.000 0.869 57 E CB 0.285 29.968 29.700 -0.029 0.000 0.835 57 E HN 0.247 nan 8.360 nan 0.000 0.493 58 K N 0.565 120.935 120.400 -0.050 0.000 2.214 58 K HA 0.121 4.440 4.320 -0.000 0.000 0.210 58 K C 0.205 176.785 176.600 -0.034 0.000 1.036 58 K CA 0.504 56.766 56.287 -0.042 0.000 0.958 58 K CB -0.152 32.324 32.500 -0.040 0.000 0.973 58 K HN 0.036 nan 8.250 nan 0.000 0.466 59 E N 2.636 122.793 120.200 -0.072 0.000 2.324 59 E HA 0.078 4.428 4.350 -0.000 0.000 0.271 59 E C -0.141 176.440 176.600 -0.032 0.000 1.028 59 E CA 0.172 56.533 56.400 -0.066 0.000 0.890 59 E CB 0.518 30.098 29.700 -0.199 0.000 1.004 59 E HN 0.157 nan 8.360 nan 0.000 0.431 60 K N -0.543 119.971 120.400 0.190 0.000 2.607 60 K HA 0.615 4.935 4.320 -0.000 0.000 0.287 60 K C -1.592 175.244 176.600 0.394 0.000 0.996 60 K CA -0.928 55.551 56.287 0.319 0.000 0.876 60 K CB 1.461 34.093 32.500 0.220 0.000 1.496 60 K HN 0.217 nan 8.250 nan 0.000 0.415 61 V N 1.403 121.514 119.914 0.329 0.000 2.709 61 V HA 0.451 4.571 4.120 -0.000 0.000 0.308 61 V C -1.452 174.705 176.094 0.105 0.000 1.062 61 V CA -0.903 61.512 62.300 0.192 0.000 0.901 61 V CB 1.643 33.518 31.823 0.087 0.000 1.003 61 V HN 0.694 nan 8.190 nan 0.000 0.425 62 L N 6.222 127.413 121.223 -0.052 0.000 2.319 62 L HA 0.657 4.997 4.340 -0.000 0.000 0.281 62 L C -0.751 176.047 176.870 -0.119 0.000 1.005 62 L CA 0.188 54.954 54.840 -0.123 0.000 0.828 62 L CB 1.070 42.904 42.059 -0.376 0.000 1.227 62 L HN 0.562 nan 8.230 nan 0.000 0.415 63 I N 4.856 125.396 120.570 -0.050 0.000 2.328 63 I HA 0.321 4.491 4.170 -0.000 0.000 0.287 63 I C -0.320 175.779 176.117 -0.030 0.000 1.012 63 I CA -0.317 60.961 61.300 -0.036 0.000 1.195 63 I CB 1.222 39.210 38.000 -0.020 0.000 1.350 63 I HN 0.588 nan 8.210 nan 0.000 0.464 64 E N 5.329 125.510 120.200 -0.032 0.000 2.121 64 E HA 0.374 4.724 4.350 -0.000 0.000 0.255 64 E C 0.140 176.731 176.600 -0.015 0.000 0.906 64 E CA -0.429 55.957 56.400 -0.022 0.000 0.745 64 E CB 1.671 31.356 29.700 -0.025 0.000 1.155 64 E HN 0.753 nan 8.360 nan 0.000 0.424 65 G N 1.382 110.172 108.800 -0.017 0.000 2.528 65 G HA2 0.514 4.474 3.960 -0.000 0.000 0.289 65 G HA3 0.514 4.474 3.960 -0.000 0.000 0.289 65 G C -0.278 174.603 174.900 -0.032 0.000 1.192 65 G CA -0.174 44.914 45.100 -0.021 0.000 0.921 65 G HN 0.431 nan 8.290 nan 0.000 0.512 66 S N -0.693 114.980 115.700 -0.044 0.000 2.636 66 S HA 0.270 4.740 4.470 -0.000 0.000 0.268 66 S C 0.942 175.481 174.600 -0.102 0.000 1.159 66 S CA -0.303 57.853 58.200 -0.073 0.000 0.815 66 S CB 0.736 63.898 63.200 -0.064 0.000 1.130 66 S HN 0.735 nan 8.310 nan 0.000 0.471 67 I N 1.289 121.754 120.570 -0.175 0.000 2.335 67 I HA -0.145 4.025 4.170 -0.000 0.000 0.251 67 I C 1.244 177.275 176.117 -0.144 0.000 1.129 67 I CA 2.139 63.312 61.300 -0.211 0.000 1.402 67 I CB -0.204 37.536 38.000 -0.432 0.000 1.069 67 I HN 0.823 nan 8.210 nan 0.000 0.424 68 N N -0.747 117.886 118.700 -0.111 0.000 2.160 68 N HA 0.080 4.820 4.740 -0.000 0.000 0.226 68 N C -0.547 174.947 175.510 -0.026 0.000 1.256 68 N CA 0.291 53.308 53.050 -0.055 0.000 0.890 68 N CB 0.412 38.903 38.487 0.007 0.000 1.116 68 N HN 0.258 nan 8.380 nan 0.000 0.517 69 S N -1.331 114.358 115.700 -0.017 0.000 2.567 69 S HA 0.699 5.169 4.470 -0.000 0.000 0.270 69 S C -1.311 173.298 174.600 0.016 0.000 1.152 69 S CA -0.752 57.459 58.200 0.018 0.000 0.835 69 S CB 1.834 65.059 63.200 0.043 0.000 1.115 69 S HN -0.045 nan 8.310 nan 0.000 0.459 70 V N 1.114 121.052 119.914 0.040 0.000 2.638 70 V HA 0.677 4.797 4.120 -0.000 0.000 0.306 70 V C -0.260 175.864 176.094 0.050 0.000 1.052 70 V CA -0.727 61.591 62.300 0.030 0.000 0.885 70 V CB 1.792 33.628 31.823 0.022 0.000 0.999 70 V HN 1.015 nan 8.190 nan 0.000 0.424 71 R N 2.833 123.351 120.500 0.029 0.000 2.387 71 R HA 0.792 5.131 4.340 -0.000 0.000 0.314 71 R C -1.704 174.605 176.300 0.014 0.000 0.958 71 R CA -0.374 55.746 56.100 0.033 0.000 0.846 71 R CB 1.821 32.125 30.300 0.006 0.000 1.147 71 R HN 0.583 nan 8.270 nan 0.000 0.447 72 V N 3.478 123.429 119.914 0.061 0.000 2.407 72 V HA 0.365 4.484 4.120 -0.000 0.000 0.291 72 V C -0.637 175.489 176.094 0.054 0.000 1.018 72 V CA -0.700 61.634 62.300 0.057 0.000 0.842 72 V CB 1.715 33.600 31.823 0.103 0.000 0.996 72 V HN 0.794 nan 8.190 nan 0.000 0.426 73 S N 5.945 121.569 115.700 -0.128 0.000 2.454 73 S HA 0.739 5.209 4.470 -0.000 0.000 0.306 73 S C -0.387 174.171 174.600 -0.070 0.000 1.100 73 S CA -0.440 57.622 58.200 -0.229 0.000 1.087 73 S CB 1.294 64.026 63.200 -0.780 0.000 1.019 73 S HN 0.555 nan 8.310 nan 0.000 0.480 74 I N 2.086 122.755 120.570 0.165 0.000 2.433 74 I HA 0.557 4.727 4.170 -0.000 0.000 0.292 74 I C -0.008 176.318 176.117 0.350 0.000 1.001 74 I CA -0.962 60.509 61.300 0.285 0.000 1.119 74 I CB 1.699 39.876 38.000 0.295 0.000 1.289 74 I HN 0.647 nan 8.210 nan 0.000 0.438 75 A N 6.769 129.800 122.820 0.352 0.000 2.341 75 A HA 0.603 4.923 4.320 -0.000 0.000 0.326 75 A C -0.143 177.531 177.584 0.151 0.000 1.402 75 A CA -0.450 51.711 52.037 0.207 0.000 0.957 75 A CB 0.169 19.244 19.000 0.124 0.000 1.151 75 A HN 0.484 nan 8.150 nan 0.000 0.533 76 V N 2.552 122.535 119.914 0.116 0.000 2.924 76 V HA 0.103 4.223 4.120 -0.000 0.000 0.305 76 V C 0.936 177.061 176.094 0.052 0.000 1.073 76 V CA -0.391 61.960 62.300 0.086 0.000 1.098 76 V CB 1.070 32.931 31.823 0.064 0.000 1.000 76 V HN 0.873 nan 8.190 nan 0.000 0.484 77 K N 3.063 123.485 120.400 0.037 0.000 2.339 77 K HA 0.241 4.561 4.320 -0.000 0.000 0.286 77 K C -0.515 176.093 176.600 0.013 0.000 1.050 77 K CA -0.051 56.244 56.287 0.013 0.000 0.956 77 K CB 0.299 32.800 32.500 0.001 0.000 0.990 77 K HN 0.720 nan 8.250 nan 0.000 0.475 78 Q N 3.475 123.280 119.800 0.008 0.000 2.616 78 Q HA 0.236 4.576 4.340 -0.000 0.000 0.250 78 Q C 0.213 176.213 176.000 -0.001 0.000 0.991 78 Q CA -0.430 55.379 55.803 0.010 0.000 0.707 78 Q CB 1.835 30.584 28.738 0.019 0.000 1.247 78 Q HN 0.844 nan 8.270 nan 0.000 0.491 79 A N 2.501 125.318 122.820 -0.005 0.000 1.877 79 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 79 A C 0.594 178.172 177.584 -0.009 0.000 1.186 79 A CA 2.051 54.082 52.037 -0.009 0.000 0.620 79 A CB -0.057 18.936 19.000 -0.011 0.000 0.822 79 A HN 0.751 nan 8.150 nan 0.000 0.443 80 D N -4.032 116.363 120.400 -0.007 0.000 2.744 80 D HA 0.310 4.950 4.640 -0.000 0.000 0.304 80 D C 0.367 176.664 176.300 -0.006 0.000 1.179 80 D CA -0.383 53.612 54.000 -0.008 0.000 1.024 80 D CB -0.065 40.729 40.800 -0.010 0.000 1.453 80 D HN 0.060 nan 8.370 nan 0.000 0.529 81 E N -0.740 119.455 120.200 -0.008 0.000 2.086 81 E HA -0.200 4.150 4.350 -0.000 0.000 0.200 81 E C 1.747 178.343 176.600 -0.006 0.000 1.012 81 E CA 1.238 57.633 56.400 -0.009 0.000 0.812 81 E CB -0.188 29.505 29.700 -0.013 0.000 0.743 81 E HN 0.422 nan 8.360 nan 0.000 0.453 82 I N 1.588 122.153 120.570 -0.009 0.000 2.286 82 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 82 I C 1.867 177.982 176.117 -0.004 0.000 1.115 82 I CA 1.620 62.915 61.300 -0.009 0.000 1.392 82 I CB -0.083 37.907 38.000 -0.015 0.000 1.065 82 I HN 0.047 nan 8.210 nan 0.000 0.418 83 E N 0.053 120.252 120.200 -0.002 0.000 2.152 83 E HA -0.255 4.095 4.350 -0.000 0.000 0.192 83 E C 2.114 178.729 176.600 0.025 0.000 0.983 83 E CA 0.958 57.361 56.400 0.005 0.000 0.818 83 E CB -0.132 29.569 29.700 0.001 0.000 0.758 83 E HN 0.474 nan 8.360 nan 0.000 0.467 84 K N 1.201 121.616 120.400 0.024 0.000 2.097 84 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 84 K C 2.157 178.798 176.600 0.068 0.000 1.050 84 K CA 1.473 57.785 56.287 0.042 0.000 0.938 84 K CB -0.070 32.443 32.500 0.021 0.000 0.718 84 K HN 0.143 nan 8.250 nan 0.000 0.442 85 I N -1.459 119.138 120.570 0.044 0.000 2.584 85 I HA -0.036 4.134 4.170 -0.000 0.000 0.255 85 I C 1.689 177.858 176.117 0.087 0.000 1.145 85 I CA 0.905 62.238 61.300 0.056 0.000 1.462 85 I CB -0.222 37.784 38.000 0.009 0.000 1.102 85 I HN 0.019 nan 8.210 nan 0.000 0.433 86 L N 0.041 121.296 121.223 0.054 0.000 2.093 86 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 86 L C 2.777 179.705 176.870 0.098 0.000 1.085 86 L CA 1.365 56.229 54.840 0.040 0.000 0.755 86 L CB -0.544 41.509 42.059 -0.009 0.000 0.904 86 L HN 0.598 nan 8.230 nan 0.000 0.435 87 C N -0.891 118.477 119.300 0.114 0.000 2.462 87 C HA -0.212 4.248 4.460 -0.000 0.000 0.278 87 C C 2.902 177.988 174.990 0.160 0.000 1.253 87 C CA 0.744 59.850 59.018 0.147 0.000 1.713 87 C CB -0.896 26.906 27.740 0.103 0.000 2.049 87 C HN 0.566 nan 8.230 nan 0.000 0.477 88 H N 0.821 119.935 119.070 0.072 0.000 2.353 88 H HA -0.137 4.419 4.556 -0.000 0.000 0.298 88 H C 2.190 177.572 175.328 0.090 0.000 1.103 88 H CA 2.201 58.286 56.048 0.062 0.000 1.293 88 H CB -0.223 29.562 29.762 0.039 0.000 1.372 88 H HN 0.560 nan 8.280 nan 0.000 0.501 89 K N -0.730 119.817 120.400 0.245 0.000 2.097 89 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 89 K C 2.141 178.899 176.600 0.264 0.000 1.050 89 K CA 0.966 57.385 56.287 0.220 0.000 0.938 89 K CB -0.168 32.427 32.500 0.159 0.000 0.718 89 K HN 0.116 nan 8.250 nan 0.000 0.442 90 F N 1.770 121.740 119.950 0.034 0.000 2.146 90 F HA -0.124 4.402 4.527 -0.000 0.000 0.298 90 F C 1.972 177.810 175.800 0.065 0.000 1.096 90 F CA 1.216 59.229 58.000 0.022 0.000 1.275 90 F CB -0.197 38.780 39.000 -0.039 0.000 1.008 90 F HN -0.078 nan 8.300 nan 0.000 0.480 91 M N -0.082 119.520 119.600 0.004 0.000 2.117 91 M HA -0.164 4.316 4.480 -0.000 0.000 0.262 91 M C 2.340 178.565 176.300 -0.125 0.000 1.065 91 M CA 1.478 56.682 55.300 -0.160 0.000 1.114 91 M CB -1.527 30.971 32.600 -0.170 0.000 1.361 91 M HN 0.155 nan 8.290 nan 0.000 0.408 92 R N -0.272 120.188 120.500 -0.067 0.000 2.092 92 R HA -0.165 4.175 4.340 -0.000 0.000 0.231 92 R C 2.198 178.518 176.300 0.033 0.000 1.119 92 R CA 1.281 57.357 56.100 -0.040 0.000 0.970 92 R CB -0.485 29.824 30.300 0.016 0.000 0.864 92 R HN 0.240 nan 8.270 nan 0.000 0.440 93 F N 0.752 120.700 119.950 -0.003 0.000 2.161 93 F HA -0.201 4.326 4.527 -0.000 0.000 0.300 93 F C 1.880 177.673 175.800 -0.011 0.000 1.089 93 F CA 1.764 59.790 58.000 0.043 0.000 1.282 93 F CB 0.044 39.144 39.000 0.168 0.000 1.010 93 F HN 0.030 nan 8.300 nan 0.000 0.485 94 M N -0.969 118.674 119.600 0.071 0.000 2.248 94 M HA -0.128 4.352 4.480 -0.000 0.000 0.265 94 M C 2.271 178.382 176.300 -0.315 0.000 1.079 94 M CA 1.281 56.496 55.300 -0.140 0.000 1.150 94 M CB -0.427 31.994 32.600 -0.299 0.000 1.366 94 M HN 0.164 nan 8.290 nan 0.000 0.433 95 M N 0.070 119.501 119.600 -0.282 0.000 2.149 95 M HA -0.236 4.243 4.480 -0.000 0.000 0.261 95 M C 2.389 178.571 176.300 -0.197 0.000 1.064 95 M CA 1.619 56.760 55.300 -0.265 0.000 1.102 95 M CB -0.420 32.054 32.600 -0.211 0.000 1.369 95 M HN 0.348 nan 8.290 nan 0.000 0.408 96 M N -0.015 119.478 119.600 -0.179 0.000 2.358 96 M HA -0.189 4.291 4.480 -0.000 0.000 0.264 96 M C 1.168 177.369 176.300 -0.165 0.000 1.064 96 M CA 1.729 56.932 55.300 -0.161 0.000 1.093 96 M CB -0.005 32.487 32.600 -0.181 0.000 1.401 96 M HN 0.122 nan 8.290 nan 0.000 0.440 97 R N -0.554 119.834 120.500 -0.187 0.000 2.427 97 R HA 0.277 4.617 4.340 -0.000 0.000 0.262 97 R C 1.783 178.056 176.300 -0.045 0.000 0.943 97 R CA 0.318 56.351 56.100 -0.112 0.000 1.081 97 R CB -0.018 30.226 30.300 -0.093 0.000 1.166 97 R HN 0.354 nan 8.270 nan 0.000 0.534 98 A N 1.804 124.552 122.820 -0.120 0.000 2.009 98 A HA -0.274 4.046 4.320 -0.000 0.000 0.222 98 A C 1.819 179.391 177.584 -0.020 0.000 1.175 98 A CA 1.612 53.581 52.037 -0.112 0.000 0.651 98 A CB -0.230 18.684 19.000 -0.142 0.000 0.815 98 A HN 0.385 nan 8.150 nan 0.000 0.459 99 E N -0.389 119.801 120.200 -0.017 0.000 2.153 99 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 99 E C 1.408 177.994 176.600 -0.024 0.000 0.988 99 E CA 1.059 57.466 56.400 0.012 0.000 0.811 99 E CB -0.167 29.540 29.700 0.011 0.000 0.746 99 E HN 0.632 nan 8.360 nan 0.000 0.466 100 N N -0.246 118.408 118.700 -0.076 0.000 2.457 100 N HA -0.070 4.670 4.740 -0.000 0.000 0.180 100 N C 1.170 176.274 175.510 -0.677 0.000 1.050 100 N CA 0.716 53.628 53.050 -0.230 0.000 0.906 100 N CB -0.017 38.396 38.487 -0.123 0.000 0.968 100 N HN 0.124 nan 8.380 nan 0.000 0.445 101 F N 0.469 120.029 119.950 -0.650 0.000 2.569 101 F HA 0.045 4.572 4.527 -0.000 0.000 0.295 101 F C 0.761 176.010 175.800 -0.917 0.000 1.115 101 F CA 0.005 57.549 58.000 -0.760 0.000 1.450 101 F CB -0.243 38.552 39.000 -0.342 0.000 1.107 101 F HN -0.141 nan 8.300 nan 0.000 0.563 102 F N -0.710 119.280 119.950 0.066 0.000 2.817 102 F HA -0.375 4.152 4.527 -0.000 0.000 0.455 102 F C 1.156 176.883 175.800 -0.121 0.000 0.565 102 F CA 0.938 58.936 58.000 -0.004 0.000 0.773 102 F CB -2.451 36.542 39.000 -0.012 0.000 1.535 102 F HN 0.132 nan 8.300 nan 0.000 0.267 103 I N -2.549 118.059 120.570 0.064 0.000 4.025 103 I HA 0.435 4.605 4.170 -0.000 0.000 0.336 103 I C 0.347 176.564 176.117 0.166 0.000 1.390 103 I CA -0.238 61.044 61.300 -0.029 0.000 1.099 103 I CB 0.543 38.467 38.000 -0.127 0.000 1.049 103 I HN 0.147 nan 8.210 nan 0.000 0.394 104 L N 2.010 123.261 121.223 0.045 0.000 2.334 104 L HA 0.540 4.879 4.340 -0.000 0.000 0.275 104 L C 0.031 176.798 176.870 -0.172 0.000 1.036 104 L CA -0.751 53.952 54.840 -0.228 0.000 0.807 104 L CB 1.766 43.502 42.059 -0.539 0.000 1.231 104 L HN 0.258 nan 8.230 nan 0.000 0.438 105 R N 1.677 122.034 120.500 -0.239 0.000 2.368 105 R HA 0.263 4.603 4.340 -0.000 0.000 0.302 105 R C 0.901 177.099 176.300 -0.171 0.000 1.002 105 R CA -0.335 55.679 56.100 -0.143 0.000 0.929 105 R CB 1.054 31.284 30.300 -0.118 0.000 1.073 105 R HN 0.581 nan 8.270 nan 0.000 0.464 106 R N 1.729 122.162 120.500 -0.112 0.000 2.193 106 R HA -0.077 4.263 4.340 -0.000 0.000 0.229 106 R C 0.025 176.261 176.300 -0.106 0.000 1.110 106 R CA 1.377 57.412 56.100 -0.109 0.000 0.988 106 R CB 0.128 30.387 30.300 -0.068 0.000 0.871 106 R HN 0.422 nan 8.270 nan 0.000 0.458 107 K N -0.466 119.879 120.400 -0.092 0.000 2.512 107 K HA 0.381 4.701 4.320 -0.000 0.000 0.263 107 K C -2.823 173.734 176.600 -0.071 0.000 0.966 107 K CA -2.070 54.172 56.287 -0.073 0.000 0.851 107 K CB 2.494 34.971 32.500 -0.038 0.000 1.395 107 K HN -0.272 nan 8.250 nan 0.000 0.440 108 P HA 0.187 nan 4.420 nan 0.000 0.281 108 P C -0.729 176.595 177.300 0.041 0.000 1.249 108 P CA -0.691 62.401 63.100 -0.014 0.000 0.810 108 P CB 0.774 32.479 31.700 0.007 0.000 1.008 109 V N 1.835 121.795 119.914 0.076 0.000 2.740 109 V HA -0.023 4.097 4.120 -0.000 0.000 0.303 109 V C 0.977 177.205 176.094 0.223 0.000 1.054 109 V CA 0.003 62.375 62.300 0.119 0.000 1.106 109 V CB -0.028 31.840 31.823 0.074 0.000 0.957 109 V HN 0.602 nan 8.190 nan 0.000 0.486 110 E N 2.832 123.124 120.200 0.153 0.000 2.558 110 E HA 0.199 4.549 4.350 -0.000 0.000 0.255 110 E C 1.151 177.821 176.600 0.116 0.000 0.968 110 E CA 0.965 57.432 56.400 0.113 0.000 0.939 110 E CB 0.060 29.803 29.700 0.071 0.000 0.921 110 E HN 1.018 nan 8.360 nan 0.000 0.477 111 G N 3.292 112.081 108.800 -0.019 0.000 2.195 111 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.224 111 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.224 111 G C -0.667 173.872 174.900 -0.602 0.000 0.990 111 G CA 0.095 45.019 45.100 -0.292 0.000 0.639 111 G HN 0.512 nan 8.290 nan 0.000 0.514 112 Y N 0.201 120.514 120.300 0.022 0.000 2.562 112 Y HA 0.580 5.130 4.550 -0.000 0.000 0.343 112 Y C 0.835 176.739 175.900 0.006 0.000 1.025 112 Y CA -0.856 57.258 58.100 0.024 0.000 1.082 112 Y CB 1.248 39.726 38.460 0.030 0.000 1.264 112 Y HN -0.061 nan 8.280 nan 0.000 0.478 113 D N 0.672 121.158 120.400 0.145 0.000 2.289 113 D HA 0.086 4.726 4.640 -0.000 0.000 0.207 113 D C -0.214 176.089 176.300 0.005 0.000 0.966 113 D CA 1.410 55.442 54.000 0.053 0.000 0.868 113 D CB 0.874 41.704 40.800 0.051 0.000 0.943 113 D HN 0.338 nan 8.370 nan 0.000 0.514 114 I N -0.743 119.849 120.570 0.036 0.000 2.882 114 I HA 0.195 4.365 4.170 -0.000 0.000 0.298 114 I C -1.732 174.319 176.117 -0.110 0.000 1.462 114 I CA -0.290 60.960 61.300 -0.082 0.000 1.000 114 I CB 2.400 40.357 38.000 -0.072 0.000 1.340 114 I HN -0.384 nan 8.210 nan 0.000 0.462 115 S N 4.376 119.912 115.700 -0.273 0.000 2.540 115 S HA 0.736 5.206 4.470 -0.000 0.000 0.275 115 S C -1.343 173.020 174.600 -0.394 0.000 1.123 115 S CA -0.354 57.710 58.200 -0.227 0.000 0.907 115 S CB 1.178 64.309 63.200 -0.115 0.000 1.081 115 S HN 0.361 nan 8.310 nan 0.000 0.476 116 F N 1.659 121.547 119.950 -0.102 0.000 2.523 116 F HA 0.744 5.271 4.527 -0.000 0.000 0.329 116 F C -0.278 175.498 175.800 -0.040 0.000 1.061 116 F CA -0.946 56.998 58.000 -0.093 0.000 0.967 116 F CB 1.265 40.211 39.000 -0.089 0.000 1.218 116 F HN 0.319 nan 8.300 nan 0.000 0.480 117 L N 4.001 125.348 121.223 0.207 0.000 2.485 117 L HA 0.533 4.873 4.340 -0.000 0.000 0.260 117 L C -1.341 175.681 176.870 0.253 0.000 0.998 117 L CA -0.203 54.739 54.840 0.169 0.000 0.883 117 L CB 0.537 42.671 42.059 0.125 0.000 1.196 117 L HN 0.419 nan 8.230 nan 0.000 0.443 118 I N 3.873 124.582 120.570 0.230 0.000 2.315 118 I HA 0.429 4.599 4.170 -0.000 0.000 0.291 118 I C 0.600 176.871 176.117 0.257 0.000 1.006 118 I CA -0.362 61.141 61.300 0.338 0.000 1.265 118 I CB 1.567 39.667 38.000 0.166 0.000 1.387 118 I HN 0.651 nan 8.210 nan 0.000 0.475 119 T N 1.110 115.806 114.554 0.236 0.000 2.948 119 T HA 0.198 4.548 4.350 -0.000 0.000 0.285 119 T C 1.223 175.877 174.700 -0.077 0.000 1.019 119 T CA -0.893 61.206 62.100 -0.003 0.000 1.013 119 T CB 1.390 70.231 68.868 -0.045 0.000 1.117 119 T HN 0.660 nan 8.240 nan 0.000 0.533 120 N N 0.624 119.231 118.700 -0.155 0.000 2.205 120 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 120 N C 1.438 176.747 175.510 -0.334 0.000 1.015 120 N CA 1.415 54.306 53.050 -0.266 0.000 0.862 120 N CB -0.804 37.450 38.487 -0.389 0.000 0.986 120 N HN 0.651 nan 8.380 nan 0.000 0.429 121 F N 1.129 120.964 119.950 -0.191 0.000 2.216 121 F HA -0.060 4.467 4.527 -0.000 0.000 0.300 121 F C 2.335 178.022 175.800 -0.189 0.000 1.085 121 F CA 1.304 59.176 58.000 -0.213 0.000 1.326 121 F CB -0.524 38.312 39.000 -0.274 0.000 1.027 121 F HN 0.192 nan 8.300 nan 0.000 0.497 122 H N -1.175 117.940 119.070 0.075 0.000 2.333 122 H HA -0.097 4.459 4.556 -0.000 0.000 0.302 122 H C 2.340 177.634 175.328 -0.056 0.000 1.075 122 H CA 1.556 57.593 56.048 -0.017 0.000 1.348 122 H CB -0.385 29.383 29.762 0.009 0.000 1.393 122 H HN 0.199 nan 8.280 nan 0.000 0.509 123 T N -1.082 113.511 114.554 0.066 0.000 3.098 123 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 123 T C 1.550 176.236 174.700 -0.023 0.000 1.145 123 T CA 0.975 63.084 62.100 0.016 0.000 1.092 123 T CB 0.067 68.941 68.868 0.009 0.000 0.908 123 T HN 0.415 nan 8.240 nan 0.000 0.526 124 E N 1.261 121.430 120.200 -0.051 0.000 2.140 124 E HA -0.022 4.328 4.350 -0.000 0.000 0.191 124 E C 2.235 178.784 176.600 -0.085 0.000 0.973 124 E CA 0.621 56.980 56.400 -0.068 0.000 0.829 124 E CB 0.108 29.754 29.700 -0.090 0.000 0.781 124 E HN 0.780 nan 8.360 nan 0.000 0.466 125 Q N -0.090 119.657 119.800 -0.089 0.000 2.220 125 Q HA 0.220 4.559 4.340 -0.000 0.000 0.205 125 Q C 0.010 175.877 176.000 -0.222 0.000 0.865 125 Q CA 0.087 55.801 55.803 -0.147 0.000 0.960 125 Q CB 0.567 29.230 28.738 -0.125 0.000 1.097 125 Q HN 0.100 nan 8.270 nan 0.000 0.493 126 M N 1.188 120.662 119.600 -0.209 0.000 2.255 126 M HA 0.311 4.791 4.480 -0.000 0.000 0.275 126 M C -1.611 174.590 176.300 -0.165 0.000 1.050 126 M CA -0.654 54.500 55.300 -0.243 0.000 0.978 126 M CB 2.347 34.861 32.600 -0.143 0.000 1.761 126 M HN 0.060 nan 8.290 nan 0.000 0.479 127 Y N 3.383 123.654 120.300 -0.047 0.000 2.846 127 Y HA -0.170 4.380 4.550 -0.000 0.000 0.352 127 Y C 1.586 177.447 175.900 -0.064 0.000 1.298 127 Y CA 0.175 58.261 58.100 -0.023 0.000 1.634 127 Y CB 0.161 38.574 38.460 -0.078 0.000 1.214 127 Y HN 0.637 nan 8.280 nan 0.000 0.529 128 K N 2.461 122.969 120.400 0.179 0.000 2.218 128 K HA -0.289 4.031 4.320 -0.000 0.000 0.205 128 K C 1.496 178.159 176.600 0.105 0.000 1.046 128 K CA 2.070 58.421 56.287 0.107 0.000 0.933 128 K CB -0.393 32.167 32.500 0.100 0.000 0.728 128 K HN 0.846 nan 8.250 nan 0.000 0.454 129 H N 0.707 119.826 119.070 0.083 0.000 2.428 129 H HA 0.104 4.660 4.556 -0.000 0.000 0.296 129 H C 1.265 176.632 175.328 0.065 0.000 1.062 129 H CA 0.737 56.816 56.048 0.051 0.000 1.350 129 H CB -0.108 29.667 29.762 0.021 0.000 1.403 129 H HN 0.112 nan 8.280 nan 0.000 0.533 130 K N 0.848 120.956 120.400 -0.487 0.000 2.155 130 K HA 0.045 4.365 4.320 -0.000 0.000 0.203 130 K C 2.529 179.100 176.600 -0.048 0.000 1.052 130 K CA 0.343 56.471 56.287 -0.265 0.000 0.948 130 K CB 0.005 32.366 32.500 -0.231 0.000 0.728 130 K HN 0.348 nan 8.250 nan 0.000 0.448 131 L N 0.482 121.684 121.223 -0.035 0.000 2.109 131 L HA -0.120 4.219 4.340 -0.000 0.000 0.207 131 L C 2.331 179.216 176.870 0.025 0.000 1.086 131 L CA 0.571 55.410 54.840 -0.001 0.000 0.760 131 L CB -0.387 41.656 42.059 -0.027 0.000 0.910 131 L HN -0.133 nan 8.230 nan 0.000 0.437 132 V N -0.234 119.691 119.914 0.019 0.000 2.490 132 V HA -0.281 3.839 4.120 -0.000 0.000 0.250 132 V C 2.049 178.162 176.094 0.032 0.000 1.061 132 V CA 1.707 64.017 62.300 0.017 0.000 1.064 132 V CB -0.465 31.379 31.823 0.035 0.000 0.670 132 V HN 0.428 nan 8.190 nan 0.000 0.461 133 D N -0.657 119.773 120.400 0.051 0.000 2.117 133 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 133 D C 1.878 178.244 176.300 0.111 0.000 0.982 133 D CA 1.147 55.186 54.000 0.064 0.000 0.828 133 D CB -0.233 40.593 40.800 0.042 0.000 0.967 133 D HN 0.443 nan 8.370 nan 0.000 0.464 134 F N 1.576 121.526 119.950 0.001 0.000 2.069 134 F HA -0.240 4.287 4.527 0.000 0.000 0.298 134 F C 2.254 178.092 175.800 0.064 0.000 1.113 134 F CA 1.141 59.180 58.000 0.063 0.000 1.214 134 F CB -0.354 38.641 39.000 -0.008 0.000 0.978 134 F HN -0.223 nan 8.300 nan 0.000 0.474 135 V N 0.803 120.731 119.914 0.024 0.000 2.380 135 V HA -0.344 3.775 4.120 -0.000 0.000 0.251 135 V C 2.378 178.460 176.094 -0.019 0.000 1.063 135 V CA 1.633 63.839 62.300 -0.156 0.000 1.055 135 V CB -0.718 30.960 31.823 -0.242 0.000 0.657 135 V HN 0.378 nan 8.190 nan 0.000 0.455 136 I N -0.350 120.219 120.570 -0.003 0.000 2.406 136 I HA -0.122 4.047 4.170 -0.000 0.000 0.249 136 I C 2.373 178.510 176.117 0.033 0.000 1.122 136 I CA 1.697 63.005 61.300 0.014 0.000 1.431 136 I CB -1.290 36.716 38.000 0.011 0.000 1.087 136 I HN 0.453 nan 8.210 nan 0.000 0.424 137 H N 0.814 119.831 119.070 -0.088 0.000 2.389 137 H HA -0.210 4.346 4.556 -0.000 0.000 0.299 137 H C 2.070 177.316 175.328 -0.138 0.000 1.081 137 H CA 1.625 57.606 56.048 -0.112 0.000 1.345 137 H CB -0.363 29.314 29.762 -0.142 0.000 1.393 137 H HN 0.183 nan 8.280 nan 0.000 0.520 138 F N 0.476 120.133 119.950 -0.489 0.000 2.075 138 F HA -0.161 4.366 4.527 -0.000 0.000 0.297 138 F C 2.356 178.042 175.800 -0.190 0.000 1.113 138 F CA 1.765 59.500 58.000 -0.441 0.000 1.218 138 F CB -0.400 38.392 39.000 -0.346 0.000 0.984 138 F HN 0.173 nan 8.300 nan 0.000 0.472 139 M N 0.097 119.708 119.600 0.019 0.000 2.106 139 M HA -0.256 4.224 4.480 -0.000 0.000 0.259 139 M C 2.053 178.298 176.300 -0.091 0.000 1.068 139 M CA 2.105 57.400 55.300 -0.009 0.000 1.100 139 M CB -0.497 32.154 32.600 0.086 0.000 1.351 139 M HN 0.243 nan 8.290 nan 0.000 0.404 140 E N -0.423 119.716 120.200 -0.102 0.000 2.072 140 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 140 E C 1.922 178.435 176.600 -0.146 0.000 0.982 140 E CA 0.733 57.082 56.400 -0.085 0.000 0.803 140 E CB 0.018 29.692 29.700 -0.042 0.000 0.755 140 E HN 0.398 nan 8.360 nan 0.000 0.453 141 E N 0.720 120.755 120.200 -0.275 0.000 2.285 141 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 141 E C 2.230 178.722 176.600 -0.180 0.000 0.997 141 E CA 0.502 56.748 56.400 -0.256 0.000 0.845 141 E CB -0.042 29.415 29.700 -0.406 0.000 0.782 141 E HN 0.500 nan 8.360 nan 0.000 0.491 142 I N -1.393 119.022 120.570 -0.257 0.000 2.333 142 I HA -0.104 4.065 4.170 -0.000 0.000 0.246 142 I C 1.539 177.634 176.117 -0.036 0.000 1.106 142 I CA 1.164 62.394 61.300 -0.117 0.000 1.411 142 I CB -0.296 37.492 38.000 -0.354 0.000 1.082 142 I HN -0.253 nan 8.210 nan 0.000 0.420 143 D N 1.787 122.147 120.400 -0.067 0.000 2.149 143 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 143 D C 2.212 178.489 176.300 -0.037 0.000 0.990 143 D CA 1.431 55.412 54.000 -0.031 0.000 0.839 143 D CB -0.062 40.727 40.800 -0.018 0.000 0.948 143 D HN 0.403 nan 8.370 nan 0.000 0.460 144 K N -0.004 120.365 120.400 -0.052 0.000 2.001 144 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 144 K C 2.020 178.577 176.600 -0.072 0.000 1.048 144 K CA 1.045 57.300 56.287 -0.053 0.000 0.932 144 K CB -0.046 32.423 32.500 -0.052 0.000 0.715 144 K HN -0.036 nan 8.250 nan 0.000 0.437 145 E N 1.559 121.706 120.200 -0.088 0.000 2.058 145 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 145 E C 1.655 178.141 176.600 -0.191 0.000 0.997 145 E CA 1.332 57.630 56.400 -0.170 0.000 0.801 145 E CB -0.261 29.292 29.700 -0.246 0.000 0.746 145 E HN 0.246 nan 8.360 nan 0.000 0.450 146 I N 0.181 120.678 120.570 -0.121 0.000 2.800 146 I HA -0.223 3.947 4.170 -0.000 0.000 0.266 146 I C 2.225 178.297 176.117 -0.076 0.000 1.249 146 I CA 1.029 62.276 61.300 -0.088 0.000 1.458 146 I CB -0.209 37.786 38.000 -0.009 0.000 1.093 146 I HN 0.117 nan 8.210 nan 0.000 0.466 147 S N -0.077 115.580 115.700 -0.073 0.000 2.441 147 S HA -0.057 4.413 4.470 -0.000 0.000 0.224 147 S C 1.915 176.475 174.600 -0.066 0.000 1.043 147 S CA 0.545 58.711 58.200 -0.057 0.000 0.948 147 S CB 0.092 63.266 63.200 -0.044 0.000 0.810 147 S HN 0.302 nan 8.310 nan 0.000 0.504 148 E N 1.453 121.602 120.200 -0.085 0.000 2.072 148 E HA -0.027 4.323 4.350 -0.000 0.000 0.190 148 E C 2.061 178.604 176.600 -0.096 0.000 0.982 148 E CA 0.891 57.240 56.400 -0.085 0.000 0.803 148 E CB -0.395 29.249 29.700 -0.094 0.000 0.755 148 E HN 0.582 nan 8.360 nan 0.000 0.453 149 M N 0.589 120.111 119.600 -0.130 0.000 2.080 149 M HA -0.174 4.306 4.480 -0.000 0.000 0.260 149 M C 2.443 178.689 176.300 -0.089 0.000 1.068 149 M CA 1.503 56.723 55.300 -0.133 0.000 1.109 149 M CB -0.508 31.983 32.600 -0.181 0.000 1.342 149 M HN -0.045 nan 8.290 nan 0.000 0.405 150 K N 1.155 121.510 120.400 -0.076 0.000 2.063 150 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 150 K C 1.773 178.346 176.600 -0.045 0.000 1.048 150 K CA 1.308 57.564 56.287 -0.052 0.000 0.928 150 K CB -0.113 32.361 32.500 -0.043 0.000 0.713 150 K HN 0.313 nan 8.250 nan 0.000 0.442 151 L N 0.179 121.374 121.223 -0.047 0.000 2.109 151 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 151 L C 2.453 179.300 176.870 -0.039 0.000 1.086 151 L CA 0.796 55.612 54.840 -0.038 0.000 0.760 151 L CB -0.264 41.773 42.059 -0.036 0.000 0.910 151 L HN 0.170 nan 8.230 nan 0.000 0.437 152 S N -0.333 115.338 115.700 -0.050 0.000 2.356 152 S HA -0.155 4.315 4.470 -0.000 0.000 0.223 152 S C 2.052 176.627 174.600 -0.042 0.000 1.032 152 S CA 1.169 59.340 58.200 -0.048 0.000 1.005 152 S CB -0.176 62.986 63.200 -0.063 0.000 0.867 152 S HN 0.134 nan 8.310 nan 0.000 0.449 153 V N 2.272 122.159 119.914 -0.045 0.000 2.287 153 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 153 V C 2.056 178.133 176.094 -0.029 0.000 1.053 153 V CA 1.982 64.259 62.300 -0.038 0.000 1.027 153 V CB -0.931 30.868 31.823 -0.040 0.000 0.646 153 V HN 0.413 nan 8.190 nan 0.000 0.447 154 N N 0.004 118.687 118.700 -0.028 0.000 2.084 154 N HA -0.112 4.628 4.740 -0.000 0.000 0.190 154 N C 1.864 177.364 175.510 -0.017 0.000 1.030 154 N CA 1.497 54.534 53.050 -0.021 0.000 0.849 154 N CB -0.462 38.012 38.487 -0.021 0.000 1.012 154 N HN 0.455 nan 8.380 nan 0.000 0.423 155 A N 1.536 124.345 122.820 -0.019 0.000 1.908 155 A HA -0.229 4.090 4.320 -0.000 0.000 0.218 155 A C 2.068 179.645 177.584 -0.011 0.000 1.181 155 A CA 1.875 53.904 52.037 -0.014 0.000 0.627 155 A CB -0.619 18.370 19.000 -0.017 0.000 0.818 155 A HN 0.495 nan 8.150 nan 0.000 0.445 156 R N -0.772 119.719 120.500 -0.015 0.000 2.119 156 R HA 0.212 4.552 4.340 -0.000 0.000 0.222 156 R C 2.143 178.438 176.300 -0.008 0.000 1.088 156 R CA 1.226 57.319 56.100 -0.011 0.000 0.984 156 R CB -0.605 29.685 30.300 -0.017 0.000 0.884 156 R HN 0.293 nan 8.270 nan 0.000 0.447 157 A N 2.108 124.921 122.820 -0.012 0.000 1.902 157 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 157 A C 2.328 179.912 177.584 -0.000 0.000 1.181 157 A CA 1.497 53.527 52.037 -0.011 0.000 0.623 157 A CB -0.591 18.400 19.000 -0.015 0.000 0.818 157 A HN 0.444 nan 8.150 nan 0.000 0.443 158 R N -0.242 120.259 120.500 0.002 0.000 2.073 158 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 158 R C 1.927 178.240 176.300 0.021 0.000 1.134 158 R CA 1.897 58.003 56.100 0.010 0.000 0.952 158 R CB -0.416 29.887 30.300 0.006 0.000 0.850 158 R HN 0.542 nan 8.270 nan 0.000 0.433 159 I N 0.104 120.685 120.570 0.018 0.000 2.252 159 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 159 I C 2.183 178.326 176.117 0.042 0.000 1.102 159 I CA 0.898 62.214 61.300 0.026 0.000 1.385 159 I CB -0.134 37.876 38.000 0.018 0.000 1.064 159 I HN 0.061 nan 8.210 nan 0.000 0.414 160 V N 0.993 120.926 119.914 0.032 0.000 2.490 160 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 160 V C 2.577 178.714 176.094 0.072 0.000 1.061 160 V CA 1.971 64.295 62.300 0.039 0.000 1.064 160 V CB -0.780 31.045 31.823 0.003 0.000 0.670 160 V HN 0.497 nan 8.190 nan 0.000 0.461 161 A N -0.574 122.284 122.820 0.064 0.000 1.930 161 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 161 A C 2.158 179.828 177.584 0.144 0.000 1.176 161 A CA 1.200 53.295 52.037 0.097 0.000 0.632 161 A CB -0.260 18.773 19.000 0.055 0.000 0.819 161 A HN 0.591 nan 8.150 nan 0.000 0.445 162 E N -0.454 119.806 120.200 0.100 0.000 2.046 162 E HA -0.198 4.152 4.350 -0.000 0.000 0.190 162 E C 1.980 178.651 176.600 0.117 0.000 0.982 162 E CA 1.123 57.579 56.400 0.094 0.000 0.800 162 E CB -0.147 29.587 29.700 0.058 0.000 0.756 162 E HN 0.607 nan 8.360 nan 0.000 0.449 163 E N 0.798 121.068 120.200 0.116 0.000 2.086 163 E HA -0.230 4.120 4.350 -0.000 0.000 0.200 163 E C 1.633 178.334 176.600 0.169 0.000 1.012 163 E CA 1.244 57.714 56.400 0.116 0.000 0.812 163 E CB -0.292 29.473 29.700 0.107 0.000 0.743 163 E HN 0.218 nan 8.360 nan 0.000 0.453 164 F N -0.468 119.521 119.950 0.065 0.000 2.128 164 F HA -0.049 4.478 4.527 -0.000 0.000 0.295 164 F C 1.834 177.770 175.800 0.226 0.000 1.100 164 F CA 0.835 58.899 58.000 0.106 0.000 1.260 164 F CB -0.273 38.795 39.000 0.114 0.000 1.009 164 F HN 0.084 nan 8.300 nan 0.000 0.476 165 L N 1.056 122.467 121.223 0.315 0.000 2.141 165 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 165 L C 2.305 179.290 176.870 0.191 0.000 1.094 165 L CA 1.812 56.797 54.840 0.243 0.000 0.763 165 L CB -1.132 41.017 42.059 0.150 0.000 0.908 165 L HN 0.264 nan 8.230 nan 0.000 0.437 166 K N -1.990 118.480 120.400 0.116 0.000 2.486 166 K HA -0.024 4.296 4.320 -0.000 0.000 0.194 166 K C 1.301 177.925 176.600 0.040 0.000 1.033 166 K CA 0.745 57.075 56.287 0.071 0.000 1.004 166 K CB -0.151 32.377 32.500 0.046 0.000 0.798 166 K HN 0.229 nan 8.250 nan 0.000 0.495 167 N N 0.278 118.974 118.700 -0.007 0.000 2.424 167 N HA 0.064 4.804 4.740 -0.000 0.000 0.178 167 N C 0.054 175.461 175.510 -0.171 0.000 1.060 167 N CA 0.253 53.226 53.050 -0.127 0.000 0.901 167 N CB 0.014 38.353 38.487 -0.247 0.000 0.979 167 N HN 0.078 nan 8.380 nan 0.000 0.451 168 F N 0.000 119.851 119.950 -0.165 0.000 2.286 168 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 168 F CA 0.000 57.919 58.000 -0.134 0.000 1.383 168 F CB 0.000 38.923 39.000 -0.129 0.000 1.145 168 F HN 0.000 nan 8.300 nan 0.000 0.574