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 3l3s_1_L DATA FIRST_RESID 10 DATA SEQUENCE LGEVLSEGVL TLTLGRAPAH PLSRAXIAAL HDALRRAXGD DHVHVLVIHG DATA SEQUENCE PGRIFCAGHD LKEIXXXXXX XXEGRAFVTD LFEACSALXL DLAHCPKPTI DATA SEQUENCE ALVEGIATAA GLQLXAACDL AYASPAARFC LPGVQNGGFX TTPAVAVSRV DATA SEQUENCE IGRRAVTEXA LTGATYDADW ALAAGLINRI LPEAALATHV ADLAGALAAR DATA SEQUENCE NQAPLRRGLE TLNRHLELPL EQAYALATPV XVEHFXDPG 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.879 176.870 0.015 0.000 1.165 10 L CA 0.000 54.851 54.840 0.018 0.000 0.813 10 L CB 0.000 42.072 42.059 0.022 0.000 0.961 11 G N 2.182 110.989 108.800 0.012 0.000 2.347 11 G HA2 0.553 4.515 3.960 0.004 0.000 0.314 11 G HA3 0.553 4.515 3.960 0.004 0.000 0.314 11 G C -0.517 174.391 174.900 0.014 0.000 1.126 11 G CA -0.298 44.807 45.100 0.008 0.000 0.929 11 G HN 0.560 nan 8.290 nan 0.000 0.441 12 E N 1.806 122.017 120.200 0.018 0.000 2.115 12 E HA 0.473 4.825 4.350 0.004 0.000 0.282 12 E C -0.722 175.890 176.600 0.020 0.000 0.987 12 E CA -0.747 55.668 56.400 0.025 0.000 0.797 12 E CB 1.998 31.715 29.700 0.029 0.000 1.086 12 E HN 0.125 nan 8.360 nan 0.000 0.397 13 V N 3.965 123.893 119.914 0.024 0.000 2.581 13 V HA 0.405 4.527 4.120 0.004 0.000 0.303 13 V C -0.539 175.567 176.094 0.020 0.000 1.041 13 V CA -1.008 61.303 62.300 0.018 0.000 0.907 13 V CB 1.476 33.311 31.823 0.020 0.000 0.994 13 V HN 0.642 nan 8.190 nan 0.000 0.442 14 L N 3.391 124.619 121.223 0.008 0.000 2.385 14 L HA 0.848 5.191 4.340 0.004 0.000 0.273 14 L C -0.390 176.472 176.870 -0.012 0.000 0.990 14 L CA 0.219 55.059 54.840 0.001 0.000 0.821 14 L CB 2.131 44.188 42.059 -0.004 0.000 1.279 14 L HN 0.701 nan 8.230 nan 0.000 0.412 15 S N 3.219 118.910 115.700 -0.016 0.000 2.750 15 S HA 0.466 4.938 4.470 0.004 0.000 0.276 15 S C 0.268 174.844 174.600 -0.040 0.000 1.165 15 S CA 0.254 58.439 58.200 -0.025 0.000 1.047 15 S CB 0.668 63.862 63.200 -0.011 0.000 1.056 15 S HN 0.828 nan 8.310 nan 0.000 0.481 16 E N 3.197 123.363 120.200 -0.057 0.000 4.145 16 E HA -0.258 4.095 4.350 0.004 0.000 0.296 16 E C 0.824 177.348 176.600 -0.128 0.000 0.666 16 E CA 2.459 58.815 56.400 -0.073 0.000 1.214 16 E CB -1.346 28.324 29.700 -0.050 0.000 1.679 16 E HN 1.395 nan 8.360 nan 0.000 0.406 17 G N -1.925 106.799 108.800 -0.127 0.000 4.106 17 G HA2 0.111 4.074 3.960 0.004 0.000 0.220 17 G HA3 0.111 4.074 3.960 0.004 0.000 0.220 17 G C -0.521 174.338 174.900 -0.068 0.000 0.853 17 G CA -0.091 44.880 45.100 -0.216 0.000 0.920 17 G HN 0.425 nan 8.290 nan 0.000 0.715 18 V N 1.845 121.744 119.914 -0.025 0.000 2.357 18 V HA 0.603 4.726 4.120 0.004 0.000 0.284 18 V C -0.162 175.946 176.094 0.024 0.000 1.018 18 V CA -0.768 61.541 62.300 0.015 0.000 0.841 18 V CB 1.661 33.494 31.823 0.015 0.000 0.991 18 V HN 0.237 nan 8.190 nan 0.000 0.437 19 L N 5.521 126.769 121.223 0.041 0.000 2.328 19 L HA 0.417 4.759 4.340 0.004 0.000 0.280 19 L C 0.697 177.601 176.870 0.058 0.000 1.111 19 L CA 0.604 55.472 54.840 0.046 0.000 0.909 19 L CB 0.709 42.799 42.059 0.052 0.000 1.277 19 L HN 0.717 nan 8.230 nan 0.000 0.433 20 T N 6.155 120.745 114.554 0.060 0.000 2.987 20 T HA 0.256 4.608 4.350 0.004 0.000 0.288 20 T C 0.440 175.192 174.700 0.086 0.000 0.981 20 T CA -0.182 61.970 62.100 0.086 0.000 1.031 20 T CB -0.565 68.364 68.868 0.103 0.000 0.976 20 T HN 0.347 nan 8.240 nan 0.000 0.612 21 L N 4.169 125.443 121.223 0.086 0.000 2.385 21 L HA 0.207 4.549 4.340 0.004 0.000 0.281 21 L C 0.691 177.611 176.870 0.082 0.000 1.106 21 L CA -0.239 54.642 54.840 0.070 0.000 0.856 21 L CB -0.054 42.042 42.059 0.062 0.000 1.186 21 L HN 0.519 nan 8.230 nan 0.000 0.453 22 T N 3.833 118.416 114.554 0.049 0.000 2.795 22 T HA 0.423 4.776 4.350 0.004 0.000 0.282 22 T C -0.073 174.629 174.700 0.004 0.000 0.980 22 T CA -0.754 61.355 62.100 0.016 0.000 1.012 22 T CB 1.606 70.443 68.868 -0.052 0.000 0.936 22 T HN 0.110 nan 8.240 nan 0.000 0.457 23 L N 3.729 124.941 121.223 -0.018 0.000 2.369 23 L HA 0.422 4.765 4.340 0.004 0.000 0.279 23 L C 1.235 178.192 176.870 0.145 0.000 1.108 23 L CA 0.456 55.314 54.840 0.029 0.000 0.852 23 L CB -0.104 41.906 42.059 -0.081 0.000 1.169 23 L HN 0.912 nan 8.230 nan 0.000 0.452 24 G N 2.376 111.222 108.800 0.077 0.000 2.489 24 G HA2 0.427 4.390 3.960 0.004 0.000 0.271 24 G HA3 0.427 4.390 3.960 0.004 0.000 0.271 24 G C 0.349 175.240 174.900 -0.015 0.000 1.427 24 G CA 0.006 45.126 45.100 0.033 0.000 1.057 24 G HN 0.745 nan 8.290 nan 0.000 0.532 25 R N -2.394 118.074 120.500 -0.054 0.000 3.878 25 R HA -0.042 4.300 4.340 0.004 0.000 0.446 25 R C 0.976 177.154 176.300 -0.204 0.000 0.241 25 R CA 2.295 58.338 56.100 -0.095 0.000 1.411 25 R CB -1.427 28.831 30.300 -0.071 0.000 1.019 25 R HN 2.757 nan 8.270 nan 0.000 0.555 26 A N -2.301 120.360 122.820 -0.265 0.000 6.507 26 A HA -0.150 4.173 4.320 0.004 0.000 0.242 26 A C -2.013 175.415 177.584 -0.261 0.000 2.201 26 A CA 0.645 52.434 52.037 -0.413 0.000 0.699 26 A CB -2.340 15.988 19.000 -1.120 0.000 0.971 26 A HN 0.780 nan 8.150 nan 0.000 0.369 27 P HA 0.498 nan 4.420 nan 0.000 0.263 27 P C 0.424 177.641 177.300 -0.139 0.000 1.276 27 P CA 1.238 64.215 63.100 -0.205 0.000 0.986 27 P CB 0.329 31.996 31.700 -0.056 0.000 1.105 28 A N 1.833 124.538 122.820 -0.192 0.000 1.790 28 A HA -0.008 4.314 4.320 0.004 0.000 0.174 28 A C 0.375 177.969 177.584 0.017 0.000 2.050 28 A CA -0.241 51.767 52.037 -0.048 0.000 1.622 28 A CB -0.643 18.323 19.000 -0.056 0.000 1.619 28 A HN 0.509 nan 8.150 nan 0.000 0.280 29 H N -0.174 118.867 119.070 -0.050 0.000 2.604 29 H HA -0.116 4.442 4.556 0.004 0.000 0.321 29 H C -2.386 172.896 175.328 -0.077 0.000 1.132 29 H CA 1.028 57.026 56.048 -0.083 0.000 1.129 29 H CB -1.850 27.820 29.762 -0.153 0.000 1.526 29 H HN 0.416 nan 8.280 nan 0.000 0.415 30 P HA 0.121 nan 4.420 nan 0.000 0.274 30 P C 0.562 177.875 177.300 0.020 0.000 1.231 30 P CA -0.332 62.782 63.100 0.024 0.000 0.790 30 P CB 0.854 32.572 31.700 0.031 0.000 0.951 31 L N 1.835 123.066 121.223 0.012 0.000 2.352 31 L HA 0.217 4.560 4.340 0.004 0.000 0.272 31 L C 0.776 177.714 176.870 0.113 0.000 1.109 31 L CA -0.195 54.656 54.840 0.018 0.000 0.952 31 L CB -0.276 41.730 42.059 -0.088 0.000 1.314 31 L HN 0.433 nan 8.230 nan 0.000 0.427 32 S N 0.757 116.510 115.700 0.088 0.000 2.693 32 S HA 0.338 4.810 4.470 0.004 0.000 0.276 32 S C 1.001 175.656 174.600 0.092 0.000 1.192 32 S CA -0.837 57.425 58.200 0.102 0.000 0.994 32 S CB 1.775 65.023 63.200 0.080 0.000 1.012 32 S HN 0.537 nan 8.310 nan 0.000 0.550 33 R N 0.922 121.489 120.500 0.111 0.000 2.127 33 R HA 0.079 4.422 4.340 0.004 0.000 0.238 33 R C 1.007 177.358 176.300 0.084 0.000 1.134 33 R CA 1.426 57.584 56.100 0.096 0.000 0.975 33 R CB -1.430 28.999 30.300 0.216 0.000 0.865 33 R HN 0.846 nan 8.270 nan 0.000 0.447 37 A N 1.170 124.042 122.820 0.086 0.000 1.873 37 A HA 0.057 4.379 4.320 0.004 0.000 0.215 37 A C 2.325 179.964 177.584 0.091 0.000 1.186 37 A CA 2.149 54.243 52.037 0.095 0.000 0.616 37 A CB -0.632 18.407 19.000 0.065 0.000 0.823 37 A HN 0.426 nan 8.150 nan 0.000 0.442 38 A N -0.690 122.170 122.820 0.067 0.000 1.972 38 A HA 0.006 4.329 4.320 0.004 0.000 0.219 38 A C 2.164 179.788 177.584 0.066 0.000 1.169 38 A CA 1.425 53.496 52.037 0.056 0.000 0.635 38 A CB -0.482 18.542 19.000 0.040 0.000 0.810 38 A HN 0.468 nan 8.150 nan 0.000 0.446 39 L N -1.911 119.353 121.223 0.069 0.000 2.131 39 L HA -0.105 4.237 4.340 0.004 0.000 0.206 39 L C 2.657 179.588 176.870 0.101 0.000 1.087 39 L CA 1.124 56.000 54.840 0.061 0.000 0.767 39 L CB -0.329 41.747 42.059 0.027 0.000 0.917 39 L HN 0.488 nan 8.230 nan 0.000 0.441 40 H N -0.020 119.066 119.070 0.026 0.000 2.395 40 H HA -0.123 4.435 4.556 0.004 0.000 0.299 40 H C 1.692 177.037 175.328 0.027 0.000 1.070 40 H CA 1.297 57.361 56.048 0.027 0.000 1.356 40 H CB 0.152 29.930 29.762 0.027 0.000 1.401 40 H HN 0.299 nan 8.280 nan 0.000 0.524 41 D N -0.156 120.336 120.400 0.154 0.000 2.183 41 D HA -0.032 4.610 4.640 0.004 0.000 0.203 41 D C 2.018 178.363 176.300 0.075 0.000 0.969 41 D CA 0.961 55.005 54.000 0.074 0.000 0.842 41 D CB -0.011 40.816 40.800 0.045 0.000 0.957 41 D HN 0.405 nan 8.370 nan 0.000 0.484 42 A N 1.003 123.872 122.820 0.082 0.000 2.014 42 A HA -0.049 4.273 4.320 0.004 0.000 0.218 42 A C 2.084 179.713 177.584 0.075 0.000 1.163 42 A CA 0.437 52.514 52.037 0.067 0.000 0.652 42 A CB -0.328 18.706 19.000 0.057 0.000 0.808 42 A HN 0.190 nan 8.150 nan 0.000 0.449 43 L N -0.510 120.772 121.223 0.098 0.000 2.095 43 L HA -0.026 4.316 4.340 0.004 0.000 0.204 43 L C 2.430 179.363 176.870 0.104 0.000 1.080 43 L CA 1.491 56.390 54.840 0.099 0.000 0.759 43 L CB -0.783 41.338 42.059 0.102 0.000 0.914 43 L HN 0.392 nan 8.230 nan 0.000 0.439 44 R N -0.192 120.380 120.500 0.119 0.000 2.083 44 R HA -0.102 4.240 4.340 0.004 0.000 0.237 44 R C 0.609 176.946 176.300 0.061 0.000 1.137 44 R CA 0.885 57.035 56.100 0.084 0.000 0.951 44 R CB -0.172 30.158 30.300 0.051 0.000 0.851 44 R HN 0.349 nan 8.270 nan 0.000 0.434 45 R N 0.584 121.118 120.500 0.057 0.000 2.340 45 R HA 0.440 4.782 4.340 0.004 0.000 0.300 45 R C -0.214 176.121 176.300 0.059 0.000 1.069 45 R CA 0.363 56.493 56.100 0.051 0.000 0.984 45 R CB 1.355 31.683 30.300 0.046 0.000 1.003 45 R HN 0.315 nan 8.270 nan 0.000 0.459 49 D N 0.003 120.425 120.400 0.037 0.000 2.757 49 D HA 0.441 5.083 4.640 0.004 0.000 0.249 49 D C 0.076 176.395 176.300 0.031 0.000 1.168 49 D CA -0.537 53.482 54.000 0.033 0.000 0.870 49 D CB 1.854 42.696 40.800 0.071 0.000 1.411 49 D HN -0.144 nan 8.370 nan 0.000 0.525 50 D N 1.100 121.472 120.400 -0.047 0.000 2.363 50 D HA -0.045 4.597 4.640 0.004 0.000 0.226 50 D C 0.975 177.294 176.300 0.030 0.000 1.020 50 D CA 0.508 54.486 54.000 -0.035 0.000 0.892 50 D CB 0.214 40.946 40.800 -0.112 0.000 0.900 50 D HN 0.473 nan 8.370 nan 0.000 0.531 51 H N -0.654 118.476 119.070 0.101 0.000 2.544 51 H HA 0.162 4.720 4.556 0.004 0.000 0.269 51 H C 0.244 175.553 175.328 -0.032 0.000 0.970 51 H CA 0.224 56.282 56.048 0.016 0.000 1.219 51 H CB 0.714 30.475 29.762 -0.002 0.000 1.421 51 H HN -0.063 nan 8.280 nan 0.000 0.555 52 V N 1.670 121.693 119.914 0.181 0.000 2.370 52 V HA 0.119 4.241 4.120 0.004 0.000 0.279 52 V C 0.598 176.858 176.094 0.276 0.000 1.029 52 V CA -0.215 62.169 62.300 0.140 0.000 0.870 52 V CB 1.557 33.448 31.823 0.112 0.000 0.984 52 V HN 0.440 nan 8.190 nan 0.000 0.451 53 H N 2.420 121.517 119.070 0.045 0.000 2.501 53 H HA 0.367 4.925 4.556 0.004 0.000 0.281 53 H C -0.044 175.302 175.328 0.030 0.000 0.988 53 H CA 0.143 56.210 56.048 0.032 0.000 1.232 53 H CB 1.516 31.294 29.762 0.026 0.000 1.455 53 H HN 0.428 nan 8.280 nan 0.000 0.501 54 V N 2.330 122.341 119.914 0.161 0.000 2.914 54 V HA 0.256 4.379 4.120 0.004 0.000 0.314 54 V C -0.808 175.335 176.094 0.081 0.000 1.084 54 V CA -0.825 61.535 62.300 0.100 0.000 0.963 54 V CB 3.185 35.057 31.823 0.082 0.000 1.025 54 V HN 0.146 nan 8.190 nan 0.000 0.432 55 L N 3.040 124.307 121.223 0.073 0.000 2.365 55 L HA 0.680 5.023 4.340 0.004 0.000 0.273 55 L C -0.786 176.129 176.870 0.075 0.000 1.000 55 L CA -0.543 54.340 54.840 0.071 0.000 0.819 55 L CB 2.006 44.105 42.059 0.068 0.000 1.284 55 L HN 0.412 nan 8.230 nan 0.000 0.418 56 V N 4.494 124.457 119.914 0.081 0.000 2.409 56 V HA 0.337 4.459 4.120 0.004 0.000 0.290 56 V C -0.067 176.100 176.094 0.121 0.000 1.017 56 V CA -0.491 61.865 62.300 0.093 0.000 0.841 56 V CB 2.045 33.915 31.823 0.078 0.000 1.003 56 V HN 0.452 nan 8.190 nan 0.000 0.426 57 I N 5.289 125.945 120.570 0.142 0.000 2.260 57 I HA 0.246 4.419 4.170 0.004 0.000 0.297 57 I C 0.371 176.652 176.117 0.274 0.000 1.143 57 I CA 0.231 61.637 61.300 0.177 0.000 1.271 57 I CB -0.323 37.785 38.000 0.181 0.000 1.461 57 I HN 0.513 nan 8.210 nan 0.000 0.530 58 H N 4.844 123.983 119.070 0.115 0.000 2.580 58 H HA 0.616 5.174 4.556 0.004 0.000 0.322 58 H C 0.175 175.486 175.328 -0.028 0.000 1.082 58 H CA -0.883 55.233 56.048 0.114 0.000 1.383 58 H CB 1.375 31.177 29.762 0.067 0.000 1.450 58 H HN 0.567 nan 8.280 nan 0.000 0.505 59 G N 7.324 116.348 108.800 0.373 0.000 3.764 59 G HA2 0.218 4.181 3.960 0.004 0.000 0.333 59 G HA3 0.218 4.181 3.960 0.004 0.000 0.333 59 G C -2.868 172.027 174.900 -0.007 0.000 1.551 59 G CA -1.189 43.757 45.100 -0.256 0.000 0.995 59 G HN 0.413 nan 8.290 nan 0.000 0.485 60 P HA 0.424 nan 4.420 nan 0.000 0.271 60 P C 0.866 178.291 177.300 0.208 0.000 1.233 60 P CA 1.001 64.182 63.100 0.136 0.000 0.789 60 P CB 1.418 33.124 31.700 0.010 0.000 0.951 61 G N 1.424 110.319 108.800 0.159 0.000 2.660 61 G HA2 -0.225 3.738 3.960 0.004 0.000 0.247 61 G HA3 -0.225 3.738 3.960 0.004 0.000 0.247 61 G C 0.907 175.876 174.900 0.116 0.000 1.328 61 G CA 0.087 45.267 45.100 0.134 0.000 0.884 61 G HN 0.698 nan 8.290 nan 0.000 0.531 62 R N -0.537 120.015 120.500 0.086 0.000 2.189 62 R HA 0.147 4.489 4.340 0.004 0.000 0.223 62 R C 1.110 177.451 176.300 0.070 0.000 1.092 62 R CA 1.272 57.407 56.100 0.059 0.000 0.989 62 R CB -0.033 30.288 30.300 0.035 0.000 0.876 62 R HN 0.520 nan 8.270 nan 0.000 0.457 63 I N 0.592 121.233 120.570 0.119 0.000 2.474 63 I HA 0.170 4.342 4.170 0.004 0.000 0.294 63 I C 0.085 176.322 176.117 0.200 0.000 1.005 63 I CA -0.921 60.465 61.300 0.145 0.000 1.113 63 I CB 1.843 39.925 38.000 0.136 0.000 1.289 63 I HN -0.132 nan 8.210 nan 0.000 0.436 64 F N 5.101 125.052 119.950 0.003 0.000 2.188 64 F HA 0.237 4.766 4.527 0.003 0.000 0.289 64 F C 0.610 176.366 175.800 -0.073 0.000 1.082 64 F CA 0.111 58.067 58.000 -0.074 0.000 1.282 64 F CB 0.477 39.450 39.000 -0.044 0.000 1.060 64 F HN 0.476 nan 8.300 nan 0.000 0.493 65 C N 0.406 119.712 119.300 0.010 0.000 3.094 65 C HA 0.610 5.072 4.460 0.004 0.000 0.414 65 C C 0.826 175.856 174.990 0.067 0.000 0.993 65 C CA -0.447 58.551 59.018 -0.033 0.000 1.217 65 C CB 0.204 27.834 27.740 -0.184 0.000 1.603 65 C HN 0.601 nan 8.230 nan 0.000 0.564 66 A N 3.634 126.488 122.820 0.056 0.000 2.235 66 A HA 0.555 4.878 4.320 0.004 0.000 0.208 66 A C 1.599 179.208 177.584 0.042 0.000 1.172 66 A CA 1.833 53.902 52.037 0.053 0.000 0.786 66 A CB -0.796 18.232 19.000 0.046 0.000 0.804 66 A HN 2.813 nan 8.150 nan 0.000 0.479 67 G N -1.106 107.701 108.800 0.012 0.000 2.513 67 G HA2 -0.152 3.810 3.960 0.004 0.000 0.227 67 G HA3 -0.152 3.810 3.960 0.004 0.000 0.227 67 G C -0.370 174.488 174.900 -0.070 0.000 1.176 67 G CA -0.122 44.953 45.100 -0.042 0.000 0.967 67 G HN 0.510 nan 8.290 nan 0.000 0.587 68 H N 1.614 120.736 119.070 0.087 0.000 2.629 68 H HA 0.381 4.940 4.556 0.004 0.000 0.357 68 H C -0.155 175.210 175.328 0.062 0.000 1.121 68 H CA 0.175 56.271 56.048 0.079 0.000 1.406 68 H CB 1.174 31.013 29.762 0.129 0.000 1.456 68 H HN 0.486 nan 8.280 nan 0.000 0.579 69 D N 2.824 123.342 120.400 0.196 0.000 2.343 69 D HA 0.027 4.670 4.640 0.004 0.000 0.255 69 D C 0.261 176.634 176.300 0.121 0.000 1.187 69 D CA -0.259 53.814 54.000 0.122 0.000 0.875 69 D CB 0.602 41.461 40.800 0.097 0.000 1.136 69 D HN 0.409 nan 8.370 nan 0.000 0.469 70 L N 4.670 125.952 121.223 0.099 0.000 2.873 70 L HA 0.090 4.432 4.340 0.004 0.000 0.236 70 L C 0.698 177.610 176.870 0.071 0.000 1.375 70 L CA -0.158 54.736 54.840 0.091 0.000 1.239 70 L CB -0.607 41.501 42.059 0.081 0.000 1.603 70 L HN 0.180 nan 8.230 nan 0.000 0.430 71 K N -0.663 119.783 120.400 0.076 0.000 2.535 71 K HA 0.367 4.689 4.320 0.004 0.000 0.242 71 K C -0.203 176.429 176.600 0.053 0.000 1.210 71 K CA -0.247 56.068 56.287 0.046 0.000 1.178 71 K CB 0.372 32.891 32.500 0.032 0.000 1.778 71 K HN 0.237 nan 8.250 nan 0.000 0.372 72 E N 1.358 121.595 120.200 0.061 0.000 2.254 72 E HA 0.410 4.763 4.350 0.004 0.000 0.261 72 E C -0.114 176.499 176.600 0.022 0.000 1.051 72 E CA -0.981 55.465 56.400 0.077 0.000 0.902 72 E CB 1.268 31.034 29.700 0.110 0.000 1.168 72 E HN 0.316 nan 8.360 nan 0.000 0.423 83 G N 1.774 110.607 108.800 0.056 0.000 2.132 83 G HA2 -0.347 3.615 3.960 0.004 0.000 0.234 83 G HA3 -0.347 3.615 3.960 0.004 0.000 0.234 83 G C 0.826 175.793 174.900 0.113 0.000 0.989 83 G CA 0.773 45.924 45.100 0.086 0.000 0.676 83 G HN 0.408 nan 8.290 nan 0.000 0.522 84 R N -0.112 120.438 120.500 0.083 0.000 2.189 84 R HA 0.537 4.879 4.340 0.004 0.000 0.218 84 R C 1.444 177.788 176.300 0.074 0.000 1.074 84 R CA 1.084 57.230 56.100 0.076 0.000 0.991 84 R CB -0.073 30.261 30.300 0.057 0.000 0.883 84 R HN 1.049 nan 8.270 nan 0.000 0.457 85 A N 0.466 123.339 122.820 0.088 0.000 2.313 85 A HA 0.361 4.683 4.320 0.004 0.000 0.261 85 A C 0.472 178.157 177.584 0.168 0.000 1.090 85 A CA 0.137 52.230 52.037 0.093 0.000 0.807 85 A CB -0.098 18.956 19.000 0.089 0.000 1.055 85 A HN 0.584 nan 8.150 nan 0.000 0.492 86 F N -0.573 119.363 119.950 -0.024 0.000 2.559 86 F HA -0.326 4.203 4.527 0.003 0.000 0.681 86 F C 1.195 176.935 175.800 -0.100 0.000 0.488 86 F CA 2.639 60.607 58.000 -0.053 0.000 0.759 86 F CB -1.716 37.253 39.000 -0.051 0.000 1.634 86 F HN 0.287 nan 8.300 nan 0.000 0.264 87 V N 0.621 120.255 119.914 -0.467 0.000 2.515 87 V HA -0.243 3.880 4.120 0.004 0.000 0.250 87 V C 2.129 178.028 176.094 -0.325 0.000 1.058 87 V CA 2.588 64.562 62.300 -0.544 0.000 1.064 87 V CB -0.935 30.821 31.823 -0.112 0.000 0.675 87 V HN 0.724 nan 8.190 nan 0.000 0.461 88 T N -0.833 113.642 114.554 -0.132 0.000 2.942 88 T HA -0.151 4.202 4.350 0.004 0.000 0.265 88 T C 1.633 176.287 174.700 -0.076 0.000 1.062 88 T CA 1.577 63.666 62.100 -0.018 0.000 1.139 88 T CB -0.209 68.668 68.868 0.015 0.000 0.883 88 T HN 0.556 nan 8.240 nan 0.000 0.468 89 D N 0.231 120.531 120.400 -0.167 0.000 2.249 89 D HA 0.030 4.673 4.640 0.004 0.000 0.205 89 D C 1.888 178.041 176.300 -0.246 0.000 0.962 89 D CA 0.177 54.091 54.000 -0.143 0.000 0.860 89 D CB -0.074 40.678 40.800 -0.079 0.000 0.955 89 D HN 0.134 nan 8.370 nan 0.000 0.505 90 L N -0.533 120.364 121.223 -0.543 0.000 2.005 90 L HA -0.034 4.308 4.340 0.004 0.000 0.207 90 L C 1.530 178.098 176.870 -0.503 0.000 1.072 90 L CA 1.618 56.039 54.840 -0.698 0.000 0.744 90 L CB -0.558 40.742 42.059 -1.265 0.000 0.895 90 L HN 0.008 nan 8.230 nan 0.000 0.433 91 F N -0.136 119.691 119.950 -0.205 0.000 2.293 91 F HA -0.030 4.500 4.527 0.005 0.000 0.297 91 F C 2.508 178.283 175.800 -0.040 0.000 1.089 91 F CA 1.055 58.989 58.000 -0.109 0.000 1.377 91 F CB -0.760 38.170 39.000 -0.117 0.000 1.051 91 F HN 0.159 nan 8.300 nan 0.000 0.511 92 E N 0.376 120.633 120.200 0.095 0.000 2.047 92 E HA -0.109 4.243 4.350 0.004 0.000 0.191 92 E C 2.341 178.989 176.600 0.080 0.000 0.987 92 E CA 1.285 57.731 56.400 0.077 0.000 0.799 92 E CB -0.320 29.405 29.700 0.042 0.000 0.752 92 E HN 0.218 nan 8.360 nan 0.000 0.449 93 A N -0.139 122.714 122.820 0.055 0.000 1.930 93 A HA -0.177 4.145 4.320 0.004 0.000 0.217 93 A C 2.473 180.119 177.584 0.103 0.000 1.175 93 A CA 1.329 53.426 52.037 0.099 0.000 0.627 93 A CB -1.116 17.923 19.000 0.065 0.000 0.815 93 A HN 0.521 nan 8.150 nan 0.000 0.443 94 C N -0.570 118.786 119.300 0.093 0.000 2.436 94 C HA -0.079 4.383 4.460 0.004 0.000 0.277 94 C C 3.100 178.141 174.990 0.085 0.000 1.241 94 C CA 1.783 60.877 59.018 0.126 0.000 1.721 94 C CB -1.206 26.705 27.740 0.286 0.000 2.043 94 C HN 0.554 nan 8.230 nan 0.000 0.472 95 S N 0.707 116.472 115.700 0.107 0.000 2.382 95 S HA -0.072 4.400 4.470 0.004 0.000 0.228 95 S C 2.102 176.720 174.600 0.029 0.000 1.027 95 S CA 1.338 59.577 58.200 0.066 0.000 0.991 95 S CB -0.501 62.746 63.200 0.078 0.000 0.823 95 S HN 0.832 nan 8.310 nan 0.000 0.469 96 A N 0.948 123.800 122.820 0.054 0.000 2.015 96 A HA 0.140 4.462 4.320 0.004 0.000 0.219 96 A C 1.140 178.673 177.584 -0.086 0.000 1.163 96 A CA 0.544 52.632 52.037 0.086 0.000 0.646 96 A CB -0.473 18.659 19.000 0.220 0.000 0.806 96 A HN 0.429 nan 8.150 nan 0.000 0.448 100 D N 0.715 121.086 120.400 -0.048 0.000 2.149 100 D HA -0.097 4.545 4.640 0.004 0.000 0.201 100 D C 1.974 178.268 176.300 -0.011 0.000 0.972 100 D CA 1.365 55.373 54.000 0.014 0.000 0.835 100 D CB 0.544 41.371 40.800 0.045 0.000 0.966 100 D HN 0.226 nan 8.370 nan 0.000 0.476 101 L N 1.084 122.265 121.223 -0.070 0.000 2.027 101 L HA -0.032 4.310 4.340 0.004 0.000 0.206 101 L C 2.208 179.046 176.870 -0.055 0.000 1.074 101 L CA 1.814 56.624 54.840 -0.050 0.000 0.745 101 L CB -0.745 41.276 42.059 -0.063 0.000 0.898 101 L HN -0.081 nan 8.230 nan 0.000 0.433 102 A N -1.848 120.894 122.820 -0.131 0.000 2.015 102 A HA -0.181 4.141 4.320 0.004 0.000 0.219 102 A C 1.658 179.153 177.584 -0.148 0.000 1.163 102 A CA 1.436 53.360 52.037 -0.187 0.000 0.646 102 A CB -0.765 18.046 19.000 -0.314 0.000 0.806 102 A HN 0.655 nan 8.150 nan 0.000 0.448 103 H N -1.764 117.302 119.070 -0.007 0.000 2.520 103 H HA 0.138 4.696 4.556 0.004 0.000 0.284 103 H C 0.256 175.586 175.328 0.004 0.000 1.037 103 H CA -0.991 55.054 56.048 -0.005 0.000 1.168 103 H CB -0.806 28.956 29.762 -0.001 0.000 1.497 103 H HN 0.403 nan 8.280 nan 0.000 0.547 104 C N 3.460 122.819 119.300 0.098 0.000 2.651 104 C HA 0.089 4.551 4.460 0.004 0.000 0.410 104 C C -0.669 174.357 174.990 0.060 0.000 1.372 104 C CA -1.199 57.862 59.018 0.071 0.000 1.707 104 C CB 0.393 28.163 27.740 0.050 0.000 2.501 104 C HN 0.270 nan 8.230 nan 0.000 0.598 105 P HA -0.064 nan 4.420 nan 0.000 0.222 105 P C -0.266 177.051 177.300 0.028 0.000 1.147 105 P CA 1.329 64.450 63.100 0.036 0.000 0.790 105 P CB 0.057 31.775 31.700 0.029 0.000 0.780 106 K N 0.109 120.530 120.400 0.034 0.000 2.172 106 K HA 0.303 4.625 4.320 0.004 0.000 0.276 106 K C -2.463 174.162 176.600 0.042 0.000 1.013 106 K CA -2.465 53.843 56.287 0.036 0.000 0.913 106 K CB 0.187 32.717 32.500 0.049 0.000 1.055 106 K HN -0.134 nan 8.250 nan 0.000 0.461 107 P HA -0.103 nan 4.420 nan 0.000 0.260 107 P C -0.791 176.541 177.300 0.054 0.000 1.172 107 P CA 0.413 63.540 63.100 0.045 0.000 0.760 107 P CB 0.262 31.991 31.700 0.048 0.000 0.773 108 T N 1.789 116.372 114.554 0.048 0.000 2.963 108 T HA 0.583 4.936 4.350 0.004 0.000 0.343 108 T C -0.064 174.673 174.700 0.061 0.000 1.146 108 T CA -0.644 61.488 62.100 0.053 0.000 1.016 108 T CB -0.332 68.560 68.868 0.040 0.000 1.046 108 T HN 0.112 nan 8.240 nan 0.000 0.496 109 I N 3.150 123.771 120.570 0.085 0.000 2.312 109 I HA 0.573 4.745 4.170 0.004 0.000 0.290 109 I C 0.824 177.010 176.117 0.114 0.000 1.008 109 I CA -0.922 60.451 61.300 0.122 0.000 1.226 109 I CB 1.093 39.190 38.000 0.160 0.000 1.371 109 I HN 0.746 nan 8.210 nan 0.000 0.468 110 A N 6.855 129.732 122.820 0.093 0.000 2.271 110 A HA 0.760 5.082 4.320 0.004 0.000 0.288 110 A C -0.711 176.907 177.584 0.058 0.000 1.094 110 A CA -0.389 51.694 52.037 0.076 0.000 0.828 110 A CB 1.096 20.102 19.000 0.010 0.000 1.091 110 A HN 0.638 nan 8.150 nan 0.000 0.493 111 L N 1.740 122.966 121.223 0.006 0.000 2.485 111 L HA 0.529 4.871 4.340 0.004 0.000 0.260 111 L C -1.344 175.455 176.870 -0.118 0.000 0.998 111 L CA -0.186 54.617 54.840 -0.061 0.000 0.883 111 L CB 1.290 43.239 42.059 -0.184 0.000 1.196 111 L HN 0.262 nan 8.230 nan 0.000 0.443 112 V N 5.769 125.555 119.914 -0.214 0.000 2.288 112 V HA 0.289 4.411 4.120 0.004 0.000 0.266 112 V C 1.032 177.067 176.094 -0.097 0.000 1.048 112 V CA 0.031 62.133 62.300 -0.329 0.000 0.842 112 V CB 0.567 32.098 31.823 -0.486 0.000 1.064 112 V HN 0.848 nan 8.190 nan 0.000 0.472 113 E N 3.180 123.385 120.200 0.009 0.000 2.400 113 E HA 0.246 4.598 4.350 0.004 0.000 0.195 113 E C 1.028 177.641 176.600 0.021 0.000 1.012 113 E CA 0.468 56.886 56.400 0.029 0.000 0.875 113 E CB 0.646 30.393 29.700 0.077 0.000 0.859 113 E HN 0.619 nan 8.360 nan 0.000 0.498 114 G N 1.355 110.187 108.800 0.053 0.000 2.938 114 G HA2 0.493 4.456 3.960 0.004 0.000 0.258 114 G HA3 0.493 4.456 3.960 0.004 0.000 0.258 114 G C -1.042 173.826 174.900 -0.053 0.000 1.356 114 G CA -1.012 44.112 45.100 0.039 0.000 1.052 114 G HN 0.178 nan 8.290 nan 0.000 0.550 115 I N 0.736 121.288 120.570 -0.031 0.000 2.371 115 I HA 0.571 4.743 4.170 0.004 0.000 0.290 115 I C 0.237 176.375 176.117 0.035 0.000 1.028 115 I CA -0.690 60.546 61.300 -0.106 0.000 1.345 115 I CB 1.005 38.956 38.000 -0.081 0.000 1.407 115 I HN 0.414 nan 8.210 nan 0.000 0.501 116 A N 5.903 128.720 122.820 -0.005 0.000 2.256 116 A HA 0.562 4.884 4.320 0.004 0.000 0.317 116 A C -0.174 177.518 177.584 0.179 0.000 1.318 116 A CA -0.382 51.786 52.037 0.218 0.000 0.894 116 A CB 0.808 19.993 19.000 0.309 0.000 1.165 116 A HN 0.720 nan 8.150 nan 0.000 0.525 117 T N 1.618 116.259 114.554 0.145 0.000 2.908 117 T HA 0.667 5.019 4.350 0.004 0.000 0.290 117 T C 0.721 175.472 174.700 0.085 0.000 1.034 117 T CA 1.051 63.214 62.100 0.106 0.000 1.010 117 T CB 1.082 69.991 68.868 0.067 0.000 1.068 117 T HN 2.532 nan 8.240 nan 0.000 0.481 118 A N 2.854 125.714 122.820 0.067 0.000 5.308 118 A HA -0.165 4.158 4.320 0.004 0.000 0.321 118 A C 1.932 179.535 177.584 0.032 0.000 1.849 118 A CA 1.869 53.933 52.037 0.046 0.000 0.713 118 A CB -2.170 16.864 19.000 0.056 0.000 1.360 118 A HN 2.199 nan 8.150 nan 0.000 0.384 119 A N -0.439 122.367 122.820 -0.023 0.000 2.239 119 A HA 0.385 4.707 4.320 0.004 0.000 0.209 119 A C 2.320 179.876 177.584 -0.046 0.000 1.171 119 A CA 1.870 53.849 52.037 -0.097 0.000 0.768 119 A CB -1.306 17.436 19.000 -0.429 0.000 0.790 119 A HN 2.216 nan 8.150 nan 0.000 0.478 120 G N -0.731 108.083 108.800 0.024 0.000 2.494 120 G HA2 0.040 4.003 3.960 0.004 0.000 0.216 120 G HA3 0.040 4.003 3.960 0.004 0.000 0.216 120 G C 1.289 176.331 174.900 0.237 0.000 1.140 120 G CA 0.865 46.036 45.100 0.118 0.000 0.801 120 G HN 0.421 nan 8.290 nan 0.000 0.536 121 L N 0.281 121.606 121.223 0.170 0.000 2.179 121 L HA 0.177 4.520 4.340 0.004 0.000 0.208 121 L C 2.673 179.601 176.870 0.097 0.000 1.096 121 L CA 1.623 56.561 54.840 0.163 0.000 0.779 121 L CB -0.412 41.732 42.059 0.141 0.000 0.922 121 L HN 0.337 nan 8.230 nan 0.000 0.443 122 Q N -0.725 119.115 119.800 0.068 0.000 2.084 122 Q HA -0.150 4.192 4.340 0.004 0.000 0.202 122 Q C 1.131 177.156 176.000 0.042 0.000 0.978 122 Q CA 0.857 56.681 55.803 0.035 0.000 0.844 122 Q CB -0.109 28.642 28.738 0.021 0.000 0.898 122 Q HN 0.395 nan 8.270 nan 0.000 0.426 126 A N -0.204 122.596 122.820 -0.033 0.000 2.121 126 A HA 0.212 4.534 4.320 0.004 0.000 0.218 126 A C 1.101 178.661 177.584 -0.041 0.000 1.154 126 A CA 1.176 53.183 52.037 -0.050 0.000 0.679 126 A CB -1.079 17.892 19.000 -0.049 0.000 0.795 126 A HN 0.801 nan 8.150 nan 0.000 0.458 127 C N 0.827 120.115 119.300 -0.020 0.000 2.676 127 C HA 0.152 4.614 4.460 0.004 0.000 0.416 127 C C 1.428 176.401 174.990 -0.029 0.000 1.299 127 C CA -0.470 58.542 59.018 -0.009 0.000 2.048 127 C CB 0.097 27.842 27.740 0.010 0.000 2.713 127 C HN 0.581 nan 8.230 nan 0.000 0.624 128 D N 0.630 121.022 120.400 -0.013 0.000 2.117 128 D HA -0.006 4.636 4.640 0.004 0.000 0.197 128 D C 0.462 176.736 176.300 -0.043 0.000 0.987 128 D CA 1.434 55.421 54.000 -0.020 0.000 0.829 128 D CB 0.113 40.915 40.800 0.004 0.000 0.961 128 D HN 0.490 nan 8.370 nan 0.000 0.460 129 L N -0.852 120.352 121.223 -0.031 0.000 2.333 129 L HA 0.698 5.040 4.340 0.004 0.000 0.263 129 L C -0.788 176.006 176.870 -0.126 0.000 1.014 129 L CA -1.056 53.729 54.840 -0.093 0.000 0.820 129 L CB 2.416 44.490 42.059 0.026 0.000 1.352 129 L HN -0.213 nan 8.230 nan 0.000 0.421 130 A N 1.474 124.099 122.820 -0.326 0.000 2.466 130 A HA 0.709 5.031 4.320 0.004 0.000 0.284 130 A C -1.928 175.393 177.584 -0.439 0.000 1.049 130 A CA -0.327 51.554 52.037 -0.261 0.000 0.760 130 A CB 0.767 19.636 19.000 -0.218 0.000 1.274 130 A HN 0.531 nan 8.150 nan 0.000 0.412 131 Y N 0.995 121.259 120.300 -0.060 0.000 2.429 131 Y HA 0.756 5.309 4.550 0.004 0.000 0.342 131 Y C 0.624 176.490 175.900 -0.058 0.000 1.004 131 Y CA 0.059 58.130 58.100 -0.049 0.000 1.075 131 Y CB 2.350 40.800 38.460 -0.016 0.000 1.214 131 Y HN 1.003 nan 8.280 nan 0.000 0.455 132 A N 1.123 124.002 122.820 0.099 0.000 2.524 132 A HA 0.892 5.214 4.320 0.004 0.000 0.286 132 A C -0.910 176.704 177.584 0.050 0.000 1.203 132 A CA -0.618 51.461 52.037 0.070 0.000 0.736 132 A CB 1.207 20.294 19.000 0.145 0.000 1.322 132 A HN 0.693 nan 8.150 nan 0.000 0.424 133 S N -0.540 115.181 115.700 0.034 0.000 2.638 133 S HA 0.700 5.172 4.470 0.004 0.000 0.302 133 S C -2.260 172.356 174.600 0.026 0.000 1.096 133 S CA -1.160 57.052 58.200 0.020 0.000 0.953 133 S CB 1.724 64.930 63.200 0.009 0.000 1.107 133 S HN 0.467 nan 8.310 nan 0.000 0.503 134 P HA 0.001 nan 4.420 nan 0.000 0.225 134 P C 0.769 178.072 177.300 0.006 0.000 1.148 134 P CA 1.026 64.142 63.100 0.028 0.000 0.779 134 P CB -0.311 31.403 31.700 0.024 0.000 0.780 135 A N -0.458 122.357 122.820 -0.008 0.000 2.416 135 A HA 0.476 4.798 4.320 0.004 0.000 0.252 135 A C 0.831 178.374 177.584 -0.068 0.000 1.353 135 A CA 0.006 52.028 52.037 -0.025 0.000 0.996 135 A CB -0.915 18.080 19.000 -0.009 0.000 0.961 135 A HN 0.235 nan 8.150 nan 0.000 0.523 136 A N 0.379 123.130 122.820 -0.116 0.000 2.359 136 A HA 0.733 5.055 4.320 0.004 0.000 0.303 136 A C -0.019 177.262 177.584 -0.506 0.000 1.066 136 A CA -0.677 51.180 52.037 -0.300 0.000 0.730 136 A CB 0.979 19.812 19.000 -0.278 0.000 1.211 136 A HN 0.480 nan 8.150 nan 0.000 0.439 137 R N 0.630 120.763 120.500 -0.613 0.000 2.832 137 R HA 0.812 5.155 4.340 0.004 0.000 0.271 137 R C -1.601 174.205 176.300 -0.824 0.000 0.996 137 R CA -0.444 55.343 56.100 -0.520 0.000 0.977 137 R CB 1.693 31.877 30.300 -0.194 0.000 1.168 137 R HN 0.621 nan 8.270 nan 0.000 0.482 138 F N 0.141 120.146 119.950 0.091 0.000 2.601 138 F HA 0.601 5.130 4.527 0.003 0.000 0.309 138 F C -0.182 175.703 175.800 0.141 0.000 1.089 138 F CA -0.764 57.299 58.000 0.104 0.000 0.940 138 F CB 1.915 40.982 39.000 0.111 0.000 1.273 138 F HN 0.702 nan 8.300 nan 0.000 0.450 139 C N 0.727 120.196 119.300 0.281 0.000 3.275 139 C HA 0.774 5.237 4.460 0.004 0.000 0.340 139 C C -1.855 173.207 174.990 0.120 0.000 1.366 139 C CA -1.405 57.734 59.018 0.201 0.000 1.227 139 C CB 1.273 29.080 27.740 0.111 0.000 1.512 139 C HN 0.880 nan 8.230 nan 0.000 0.461 140 L N 1.742 123.005 121.223 0.067 0.000 2.470 140 L HA 0.401 4.744 4.340 0.004 0.000 0.253 140 L C -1.568 175.274 176.870 -0.046 0.000 1.163 140 L CA -1.208 53.629 54.840 -0.005 0.000 0.932 140 L CB 1.766 43.790 42.059 -0.058 0.000 1.213 140 L HN 0.663 nan 8.230 nan 0.000 0.485 141 P HA -0.074 nan 4.420 nan 0.000 0.239 141 P C 1.504 178.777 177.300 -0.045 0.000 1.184 141 P CA 0.528 63.611 63.100 -0.029 0.000 0.760 141 P CB 0.415 32.113 31.700 -0.003 0.000 0.884 142 G N 2.001 110.751 108.800 -0.084 0.000 2.740 142 G HA2 -0.380 3.583 3.960 0.004 0.000 0.224 142 G HA3 -0.380 3.583 3.960 0.004 0.000 0.224 142 G C 1.610 176.487 174.900 -0.039 0.000 1.156 142 G CA 2.075 47.124 45.100 -0.086 0.000 0.766 142 G HN 0.336 nan 8.290 nan 0.000 0.623 143 V N -1.976 117.904 119.914 -0.057 0.000 2.759 143 V HA -0.072 4.050 4.120 0.004 0.000 0.256 143 V C 2.297 178.397 176.094 0.010 0.000 1.080 143 V CA 2.187 64.490 62.300 0.005 0.000 1.101 143 V CB -0.628 31.201 31.823 0.011 0.000 0.698 143 V HN 0.488 nan 8.190 nan 0.000 0.477 144 Q N 0.577 120.374 119.800 -0.004 0.000 2.482 144 Q HA 0.093 4.435 4.340 0.004 0.000 0.209 144 Q C 1.092 177.099 176.000 0.012 0.000 0.961 144 Q CA 0.666 56.470 55.803 0.001 0.000 0.945 144 Q CB -0.066 28.667 28.738 -0.009 0.000 1.012 144 Q HN 0.711 nan 8.270 nan 0.000 0.515 145 N N -0.939 117.773 118.700 0.021 0.000 2.197 145 N HA 0.084 4.827 4.740 0.004 0.000 0.228 145 N C 0.144 175.677 175.510 0.039 0.000 1.212 145 N CA 0.599 53.668 53.050 0.032 0.000 0.883 145 N CB 1.782 40.293 38.487 0.040 0.000 1.107 145 N HN 0.250 nan 8.380 nan 0.000 0.519 146 G N 0.706 109.530 108.800 0.040 0.000 2.160 146 G HA2 -0.167 3.796 3.960 0.004 0.000 0.244 146 G HA3 -0.167 3.796 3.960 0.004 0.000 0.244 146 G C 0.163 175.100 174.900 0.061 0.000 1.022 146 G CA 0.079 45.208 45.100 0.048 0.000 0.741 146 G HN 0.566 nan 8.290 nan 0.000 0.508 147 G N -1.235 107.609 108.800 0.073 0.000 2.455 147 G HA2 0.589 4.551 3.960 0.004 0.000 0.298 147 G HA3 0.589 4.551 3.960 0.004 0.000 0.298 147 G C -0.264 174.711 174.900 0.124 0.000 1.349 147 G CA -0.198 44.960 45.100 0.096 0.000 1.220 147 G HN 0.688 nan 8.290 nan 0.000 0.598 151 T N 1.504 116.061 114.554 0.005 0.000 2.788 151 T HA -0.019 4.333 4.350 0.004 0.000 0.268 151 T C -0.437 174.285 174.700 0.036 0.000 1.044 151 T CA 1.525 63.632 62.100 0.012 0.000 1.139 151 T CB -1.585 67.284 68.868 0.003 0.000 0.867 151 T HN 0.365 nan 8.240 nan 0.000 0.454 152 P HA 0.238 nan 4.420 nan 0.000 0.224 152 P C 1.604 178.916 177.300 0.020 0.000 1.157 152 P CA 1.068 64.185 63.100 0.030 0.000 0.799 152 P CB -0.254 31.464 31.700 0.029 0.000 0.809 153 A N 0.072 122.909 122.820 0.028 0.000 2.178 153 A HA -0.055 4.267 4.320 0.004 0.000 0.218 153 A C 2.264 179.869 177.584 0.036 0.000 1.157 153 A CA 1.161 53.221 52.037 0.038 0.000 0.689 153 A CB -1.444 17.610 19.000 0.089 0.000 0.787 153 A HN 0.065 nan 8.150 nan 0.000 0.465 154 V N -0.689 119.241 119.914 0.028 0.000 2.302 154 V HA -0.137 3.985 4.120 0.004 0.000 0.243 154 V C 2.958 179.049 176.094 -0.005 0.000 1.036 154 V CA 1.796 64.105 62.300 0.014 0.000 1.020 154 V CB -0.969 30.861 31.823 0.011 0.000 0.657 154 V HN 0.558 nan 8.190 nan 0.000 0.453 155 A N -0.476 122.337 122.820 -0.011 0.000 2.014 155 A HA -0.060 4.263 4.320 0.004 0.000 0.218 155 A C 2.283 179.846 177.584 -0.034 0.000 1.163 155 A CA 1.440 53.460 52.037 -0.029 0.000 0.652 155 A CB -0.384 18.600 19.000 -0.027 0.000 0.808 155 A HN 0.331 nan 8.150 nan 0.000 0.449 156 V N 0.799 120.699 119.914 -0.023 0.000 2.453 156 V HA -0.177 3.946 4.120 0.004 0.000 0.247 156 V C 2.852 178.922 176.094 -0.040 0.000 1.048 156 V CA 2.105 64.384 62.300 -0.034 0.000 1.049 156 V CB -0.673 31.141 31.823 -0.015 0.000 0.672 156 V HN 0.775 nan 8.190 nan 0.000 0.457 157 S N 0.323 116.010 115.700 -0.021 0.000 2.474 157 S HA -0.129 4.343 4.470 0.004 0.000 0.235 157 S C 1.874 176.453 174.600 -0.034 0.000 0.997 157 S CA 0.680 58.868 58.200 -0.020 0.000 0.949 157 S CB -0.258 62.944 63.200 0.002 0.000 0.766 157 S HN 0.466 nan 8.310 nan 0.000 0.517 158 R N 0.411 120.886 120.500 -0.041 0.000 2.223 158 R HA 0.364 4.707 4.340 0.004 0.000 0.198 158 R C 1.837 178.097 176.300 -0.067 0.000 0.984 158 R CA 0.428 56.499 56.100 -0.047 0.000 1.018 158 R CB -1.013 29.261 30.300 -0.043 0.000 0.945 158 R HN 0.457 nan 8.270 nan 0.000 0.479 159 V N 1.513 121.378 119.914 -0.083 0.000 3.125 159 V HA 0.179 4.302 4.120 0.004 0.000 0.249 159 V C 1.211 177.222 176.094 -0.139 0.000 1.113 159 V CA 0.691 62.924 62.300 -0.112 0.000 1.106 159 V CB -0.034 31.715 31.823 -0.123 0.000 0.768 159 V HN 0.139 nan 8.190 nan 0.000 0.468 160 I N -2.968 117.523 120.570 -0.132 0.000 3.108 160 I HA 0.861 5.034 4.170 0.004 0.000 0.312 160 I C 0.546 176.587 176.117 -0.126 0.000 1.095 160 I CA -0.941 60.260 61.300 -0.165 0.000 1.000 160 I CB 1.384 39.254 38.000 -0.217 0.000 1.229 160 I HN 0.024 nan 8.210 nan 0.000 0.454 161 G N 0.932 109.645 108.800 -0.145 0.000 2.667 161 G HA2 0.168 4.131 3.960 0.004 0.000 0.250 161 G HA3 0.168 4.131 3.960 0.004 0.000 0.250 161 G C 0.468 175.331 174.900 -0.062 0.000 1.212 161 G CA -0.420 44.620 45.100 -0.100 0.000 0.874 161 G HN 0.908 nan 8.290 nan 0.000 0.561 162 R N -0.313 120.167 120.500 -0.034 0.000 2.083 162 R HA -0.081 4.262 4.340 0.004 0.000 0.237 162 R C 2.707 179.015 176.300 0.014 0.000 1.137 162 R CA 1.404 57.500 56.100 -0.006 0.000 0.951 162 R CB -0.175 30.125 30.300 -0.001 0.000 0.851 162 R HN 0.569 nan 8.270 nan 0.000 0.434 163 R N -0.276 120.233 120.500 0.014 0.000 2.096 163 R HA -0.080 4.262 4.340 0.004 0.000 0.235 163 R C 2.259 178.609 176.300 0.084 0.000 1.127 163 R CA 1.186 57.315 56.100 0.048 0.000 0.968 163 R CB -0.323 30.005 30.300 0.047 0.000 0.861 163 R HN 0.280 nan 8.270 nan 0.000 0.440 164 A N 0.801 123.649 122.820 0.046 0.000 1.933 164 A HA -0.114 4.208 4.320 0.004 0.000 0.218 164 A C 2.347 180.007 177.584 0.126 0.000 1.175 164 A CA 1.530 53.627 52.037 0.100 0.000 0.628 164 A CB -0.364 18.527 19.000 -0.182 0.000 0.814 164 A HN 0.125 nan 8.150 nan 0.000 0.444 165 V N -0.720 119.222 119.914 0.048 0.000 2.407 165 V HA -0.138 3.984 4.120 0.004 0.000 0.245 165 V C 2.380 178.513 176.094 0.066 0.000 1.041 165 V CA 2.085 64.411 62.300 0.043 0.000 1.040 165 V CB -1.488 30.353 31.823 0.029 0.000 0.671 165 V HN 0.528 nan 8.190 nan 0.000 0.455 166 T N -0.398 114.205 114.554 0.082 0.000 3.155 166 T HA -0.040 4.313 4.350 0.004 0.000 0.264 166 T C 0.705 175.467 174.700 0.104 0.000 1.160 166 T CA 0.738 62.903 62.100 0.107 0.000 1.075 166 T CB -0.070 68.854 68.868 0.094 0.000 0.921 166 T HN 0.605 nan 8.240 nan 0.000 0.533 170 L N 1.028 122.223 121.223 -0.046 0.000 2.044 170 L HA -0.094 4.248 4.340 0.004 0.000 0.205 170 L C 3.009 179.897 176.870 0.030 0.000 1.075 170 L CA 2.356 57.237 54.840 0.067 0.000 0.747 170 L CB -0.381 41.756 42.059 0.131 0.000 0.903 170 L HN 0.731 nan 8.230 nan 0.000 0.435 171 T N -3.898 110.670 114.554 0.023 0.000 2.937 171 T HA 0.044 4.396 4.350 0.004 0.000 0.260 171 T C 1.536 176.220 174.700 -0.028 0.000 1.051 171 T CA 0.762 62.864 62.100 0.003 0.000 1.141 171 T CB -0.060 68.810 68.868 0.003 0.000 0.879 171 T HN 0.467 nan 8.240 nan 0.000 0.459 172 G N 1.665 110.449 108.800 -0.028 0.000 2.148 172 G HA2 -0.018 3.945 3.960 0.004 0.000 0.254 172 G HA3 -0.018 3.945 3.960 0.004 0.000 0.254 172 G C 0.265 175.127 174.900 -0.063 0.000 0.981 172 G CA 0.139 45.213 45.100 -0.044 0.000 0.670 172 G HN 1.186 nan 8.290 nan 0.000 0.528 173 A N -0.113 122.636 122.820 -0.119 0.000 2.332 173 A HA 0.790 5.112 4.320 0.004 0.000 0.258 173 A C 0.912 178.277 177.584 -0.366 0.000 1.087 173 A CA 1.001 52.868 52.037 -0.283 0.000 0.802 173 A CB 0.491 19.223 19.000 -0.447 0.000 1.042 173 A HN 1.828 nan 8.150 nan 0.000 0.489 174 T N -0.374 113.961 114.554 -0.366 0.000 2.845 174 T HA 0.600 4.952 4.350 0.004 0.000 0.288 174 T C -0.859 173.579 174.700 -0.437 0.000 0.980 174 T CA -0.105 61.849 62.100 -0.243 0.000 1.071 174 T CB 0.101 68.899 68.868 -0.117 0.000 0.941 174 T HN 0.367 nan 8.240 nan 0.000 0.487 175 Y N 2.065 122.325 120.300 -0.065 0.000 2.393 175 Y HA 0.408 4.959 4.550 0.002 0.000 0.341 175 Y C 0.550 176.535 175.900 0.141 0.000 0.988 175 Y CA -1.166 56.897 58.100 -0.062 0.000 1.078 175 Y CB 1.487 39.833 38.460 -0.189 0.000 1.203 175 Y HN 0.861 nan 8.280 nan 0.000 0.453 176 D N 0.441 120.999 120.400 0.265 0.000 2.377 176 D HA 0.383 5.025 4.640 0.004 0.000 0.245 176 D C 1.015 177.555 176.300 0.401 0.000 1.196 176 D CA -0.246 53.900 54.000 0.243 0.000 0.962 176 D CB 1.037 41.919 40.800 0.135 0.000 1.127 176 D HN 0.575 nan 8.370 nan 0.000 0.471 177 A N 0.453 123.471 122.820 0.330 0.000 1.978 177 A HA -0.237 4.086 4.320 0.004 0.000 0.220 177 A C 1.675 179.398 177.584 0.232 0.000 1.170 177 A CA 1.647 53.901 52.037 0.363 0.000 0.636 177 A CB -0.726 18.411 19.000 0.228 0.000 0.810 177 A HN 0.654 nan 8.150 nan 0.000 0.448 178 D N -1.724 118.797 120.400 0.203 0.000 2.117 178 D HA -0.157 4.485 4.640 0.004 0.000 0.198 178 D C 1.578 177.986 176.300 0.180 0.000 0.982 178 D CA 1.148 55.240 54.000 0.153 0.000 0.828 178 D CB -0.326 40.556 40.800 0.138 0.000 0.967 178 D HN 0.792 nan 8.370 nan 0.000 0.464 179 W N 1.645 122.986 121.300 0.069 0.000 2.518 179 W HA 0.075 4.737 4.660 0.004 0.000 0.273 179 W C 2.228 178.720 176.519 -0.045 0.000 1.247 179 W CA 1.364 58.733 57.345 0.040 0.000 1.288 179 W CB 0.076 29.614 29.460 0.130 0.000 1.107 179 W HN -0.078 nan 8.180 nan 0.000 0.586 180 A N -0.173 122.743 122.820 0.160 0.000 1.929 180 A HA -0.125 4.198 4.320 0.004 0.000 0.216 180 A C 1.824 179.256 177.584 -0.252 0.000 1.176 180 A CA 1.515 53.466 52.037 -0.143 0.000 0.628 180 A CB -0.927 17.894 19.000 -0.298 0.000 0.816 180 A HN 0.330 nan 8.150 nan 0.000 0.444 181 L N -0.336 120.800 121.223 -0.146 0.000 2.109 181 L HA 0.069 4.412 4.340 0.004 0.000 0.207 181 L C 2.581 179.334 176.870 -0.195 0.000 1.086 181 L CA 1.950 56.698 54.840 -0.153 0.000 0.760 181 L CB -0.714 41.299 42.059 -0.078 0.000 0.910 181 L HN 0.311 nan 8.230 nan 0.000 0.437 182 A N -0.571 122.117 122.820 -0.220 0.000 1.930 182 A HA -0.010 4.313 4.320 0.004 0.000 0.217 182 A C 2.331 179.686 177.584 -0.383 0.000 1.175 182 A CA 1.506 53.382 52.037 -0.267 0.000 0.627 182 A CB -0.934 17.906 19.000 -0.268 0.000 0.815 182 A HN 0.517 nan 8.150 nan 0.000 0.443 183 A N -2.147 120.341 122.820 -0.554 0.000 2.123 183 A HA 0.407 4.729 4.320 0.004 0.000 0.214 183 A C 1.810 179.160 177.584 -0.391 0.000 1.152 183 A CA 1.303 52.977 52.037 -0.605 0.000 0.728 183 A CB -0.672 17.736 19.000 -0.987 0.000 0.814 183 A HN 1.875 nan 8.150 nan 0.000 0.464 184 G N -1.712 106.892 108.800 -0.326 0.000 2.141 184 G HA2 -0.209 3.754 3.960 0.004 0.000 0.231 184 G HA3 -0.209 3.754 3.960 0.004 0.000 0.231 184 G C 0.666 175.405 174.900 -0.268 0.000 0.984 184 G CA 0.460 45.407 45.100 -0.255 0.000 0.660 184 G HN 0.585 nan 8.290 nan 0.000 0.525 185 L N 0.749 121.774 121.223 -0.329 0.000 2.109 185 L HA 0.404 4.747 4.340 0.004 0.000 0.207 185 L C 1.602 178.252 176.870 -0.367 0.000 1.086 185 L CA 2.027 56.648 54.840 -0.365 0.000 0.760 185 L CB -0.126 41.642 42.059 -0.487 0.000 0.910 185 L HN 0.573 nan 8.230 nan 0.000 0.437 186 I N -4.611 115.750 120.570 -0.348 0.000 2.693 186 I HA 0.334 4.506 4.170 0.004 0.000 0.303 186 I C 0.826 176.771 176.117 -0.287 0.000 1.025 186 I CA -0.708 60.408 61.300 -0.308 0.000 1.086 186 I CB 1.212 39.074 38.000 -0.230 0.000 1.268 186 I HN -0.114 nan 8.210 nan 0.000 0.440 187 N N 2.334 120.800 118.700 -0.391 0.000 2.171 187 N HA 0.053 4.796 4.740 0.004 0.000 0.184 187 N C 0.273 175.649 175.510 -0.225 0.000 1.021 187 N CA 1.087 53.904 53.050 -0.389 0.000 0.854 187 N CB 0.240 38.285 38.487 -0.737 0.000 0.994 187 N HN 0.583 nan 8.380 nan 0.000 0.426 188 R N -0.572 119.821 120.500 -0.179 0.000 2.734 188 R HA 0.500 4.843 4.340 0.004 0.000 0.271 188 R C -1.322 174.980 176.300 0.003 0.000 1.021 188 R CA -0.598 55.492 56.100 -0.017 0.000 0.893 188 R CB 1.948 32.317 30.300 0.114 0.000 1.244 188 R HN -0.100 nan 8.270 nan 0.000 0.464 189 I N 2.439 123.008 120.570 -0.001 0.000 2.378 189 I HA 0.416 4.588 4.170 0.004 0.000 0.291 189 I C -1.033 175.069 176.117 -0.026 0.000 0.992 189 I CA -0.644 60.660 61.300 0.007 0.000 1.154 189 I CB 1.542 39.553 38.000 0.017 0.000 1.315 189 I HN 0.240 nan 8.210 nan 0.000 0.448 190 L N 8.030 129.232 121.223 -0.035 0.000 2.431 190 L HA 0.530 4.872 4.340 0.004 0.000 0.266 190 L C -2.506 174.342 176.870 -0.038 0.000 0.978 190 L CA -1.457 53.336 54.840 -0.078 0.000 0.822 190 L CB 2.528 44.477 42.059 -0.184 0.000 1.310 190 L HN 0.297 nan 8.230 nan 0.000 0.409 191 P HA 0.026 nan 4.420 nan 0.000 0.268 191 P C 0.357 177.653 177.300 -0.006 0.000 1.204 191 P CA -0.099 62.995 63.100 -0.010 0.000 0.768 191 P CB 0.668 32.364 31.700 -0.007 0.000 0.842 192 E N 3.023 123.226 120.200 0.004 0.000 2.208 192 E HA -0.297 4.055 4.350 0.004 0.000 0.202 192 E C 1.734 178.344 176.600 0.016 0.000 1.014 192 E CA 2.071 58.478 56.400 0.012 0.000 0.819 192 E CB -0.267 29.444 29.700 0.018 0.000 0.735 192 E HN 0.510 nan 8.360 nan 0.000 0.469 193 A N 0.207 123.035 122.820 0.013 0.000 1.969 193 A HA 0.011 4.334 4.320 0.004 0.000 0.218 193 A C 2.156 179.749 177.584 0.016 0.000 1.169 193 A CA 1.842 53.889 52.037 0.015 0.000 0.635 193 A CB -0.139 18.869 19.000 0.013 0.000 0.810 193 A HN 0.273 nan 8.150 nan 0.000 0.445 194 A N -1.574 121.253 122.820 0.012 0.000 2.343 194 A HA 0.421 4.744 4.320 0.004 0.000 0.223 194 A C 1.742 179.339 177.584 0.022 0.000 1.214 194 A CA 0.558 52.607 52.037 0.019 0.000 0.900 194 A CB -0.297 18.715 19.000 0.020 0.000 0.942 194 A HN 0.467 nan 8.150 nan 0.000 0.507 195 L N 0.451 121.676 121.223 0.002 0.000 1.989 195 L HA -0.122 4.221 4.340 0.004 0.000 0.211 195 L C 2.526 179.400 176.870 0.008 0.000 1.071 195 L CA 2.575 57.411 54.840 -0.007 0.000 0.749 195 L CB -0.663 41.391 42.059 -0.008 0.000 0.890 195 L HN 0.321 nan 8.230 nan 0.000 0.431 196 A N -1.594 121.233 122.820 0.012 0.000 2.019 196 A HA -0.190 4.133 4.320 0.004 0.000 0.219 196 A C 2.216 179.807 177.584 0.011 0.000 1.164 196 A CA 2.106 54.150 52.037 0.011 0.000 0.644 196 A CB -1.191 17.837 19.000 0.047 0.000 0.805 196 A HN 0.667 nan 8.150 nan 0.000 0.449 197 T N -4.644 109.922 114.554 0.020 0.000 3.057 197 T HA 0.032 4.384 4.350 0.004 0.000 0.254 197 T C 1.640 176.336 174.700 -0.007 0.000 1.094 197 T CA 1.204 63.309 62.100 0.008 0.000 1.088 197 T CB -0.360 68.516 68.868 0.013 0.000 0.934 197 T HN 0.617 nan 8.240 nan 0.000 0.497 198 H N 0.806 119.812 119.070 -0.106 0.000 2.403 198 H HA 0.225 4.783 4.556 0.004 0.000 0.298 198 H C 1.925 177.100 175.328 -0.256 0.000 1.059 198 H CA 1.147 57.093 56.048 -0.171 0.000 1.363 198 H CB -0.116 29.535 29.762 -0.187 0.000 1.410 198 H HN 0.176 nan 8.280 nan 0.000 0.528 199 V N 0.387 120.238 119.914 -0.106 0.000 2.667 199 V HA -0.139 3.983 4.120 0.004 0.000 0.252 199 V C 2.465 178.490 176.094 -0.114 0.000 1.065 199 V CA 1.333 63.536 62.300 -0.162 0.000 1.083 199 V CB -0.752 31.017 31.823 -0.090 0.000 0.692 199 V HN 0.625 nan 8.190 nan 0.000 0.468 200 A N -0.287 122.483 122.820 -0.083 0.000 1.898 200 A HA -0.136 4.187 4.320 0.004 0.000 0.214 200 A C 2.017 179.554 177.584 -0.078 0.000 1.183 200 A CA 1.490 53.493 52.037 -0.056 0.000 0.622 200 A CB -0.411 18.572 19.000 -0.029 0.000 0.824 200 A HN 0.469 nan 8.150 nan 0.000 0.444 201 D N -0.328 120.002 120.400 -0.117 0.000 2.149 201 D HA -0.070 4.573 4.640 0.004 0.000 0.201 201 D C 1.913 178.123 176.300 -0.150 0.000 0.972 201 D CA 0.819 54.743 54.000 -0.128 0.000 0.835 201 D CB -0.219 40.490 40.800 -0.152 0.000 0.966 201 D HN 0.362 nan 8.370 nan 0.000 0.476 202 L N 0.704 121.794 121.223 -0.222 0.000 2.005 202 L HA -0.124 4.218 4.340 0.004 0.000 0.207 202 L C 2.224 179.037 176.870 -0.096 0.000 1.072 202 L CA 1.595 56.314 54.840 -0.201 0.000 0.744 202 L CB -0.236 41.635 42.059 -0.313 0.000 0.895 202 L HN -0.050 nan 8.230 nan 0.000 0.433 203 A N -0.752 122.023 122.820 -0.075 0.000 2.015 203 A HA -0.078 4.245 4.320 0.004 0.000 0.219 203 A C 2.229 179.808 177.584 -0.008 0.000 1.163 203 A CA 1.386 53.411 52.037 -0.019 0.000 0.646 203 A CB -1.235 17.762 19.000 -0.006 0.000 0.806 203 A HN 0.542 nan 8.150 nan 0.000 0.448 204 G N -0.768 108.015 108.800 -0.029 0.000 2.421 204 G HA2 0.120 4.082 3.960 0.004 0.000 0.217 204 G HA3 0.120 4.082 3.960 0.004 0.000 0.217 204 G C 1.621 176.515 174.900 -0.010 0.000 1.143 204 G CA 1.077 46.165 45.100 -0.019 0.000 0.784 204 G HN 0.705 nan 8.290 nan 0.000 0.541 205 A N 0.566 123.371 122.820 -0.025 0.000 1.970 205 A HA 0.232 4.554 4.320 0.004 0.000 0.216 205 A C 2.356 179.940 177.584 -0.000 0.000 1.170 205 A CA 0.791 52.817 52.037 -0.019 0.000 0.645 205 A CB -0.252 18.725 19.000 -0.039 0.000 0.816 205 A HN 0.328 nan 8.150 nan 0.000 0.447 206 L N -0.855 120.372 121.223 0.007 0.000 2.109 206 L HA -0.110 4.232 4.340 0.004 0.000 0.207 206 L C 2.939 179.840 176.870 0.053 0.000 1.086 206 L CA 1.040 55.892 54.840 0.021 0.000 0.760 206 L CB -0.705 41.369 42.059 0.026 0.000 0.910 206 L HN 0.396 nan 8.230 nan 0.000 0.437 207 A N 0.266 123.140 122.820 0.089 0.000 2.067 207 A HA -0.001 4.322 4.320 0.004 0.000 0.219 207 A C 2.408 180.118 177.584 0.211 0.000 1.158 207 A CA 1.462 53.622 52.037 0.205 0.000 0.661 207 A CB -0.407 18.665 19.000 0.121 0.000 0.801 207 A HN 0.394 nan 8.150 nan 0.000 0.452 208 A N -0.743 122.132 122.820 0.091 0.000 2.132 208 A HA 0.156 4.478 4.320 0.004 0.000 0.213 208 A C 1.243 178.851 177.584 0.039 0.000 1.154 208 A CA -0.143 51.931 52.037 0.061 0.000 0.753 208 A CB -0.014 19.001 19.000 0.024 0.000 0.826 208 A HN 0.356 nan 8.150 nan 0.000 0.469 209 R N 0.628 121.141 120.500 0.022 0.000 2.531 209 R HA 0.132 4.474 4.340 0.004 0.000 0.273 209 R C -0.449 175.831 176.300 -0.033 0.000 1.070 209 R CA -0.742 55.349 56.100 -0.014 0.000 1.112 209 R CB -0.092 30.190 30.300 -0.029 0.000 1.049 209 R HN 0.297 nan 8.270 nan 0.000 0.508 210 N N 2.195 120.865 118.700 -0.050 0.000 2.414 210 N HA -0.105 4.638 4.740 0.004 0.000 0.268 210 N C 0.855 176.310 175.510 -0.091 0.000 1.286 210 N CA 0.442 53.454 53.050 -0.063 0.000 0.896 210 N CB 0.696 39.146 38.487 -0.061 0.000 1.093 210 N HN 0.295 nan 8.380 nan 0.000 0.480 211 Q N 3.349 123.072 119.800 -0.128 0.000 2.084 211 Q HA -0.119 4.224 4.340 0.004 0.000 0.202 211 Q C 1.655 177.590 176.000 -0.108 0.000 0.978 211 Q CA 1.807 57.504 55.803 -0.176 0.000 0.844 211 Q CB -0.650 27.894 28.738 -0.322 0.000 0.898 211 Q HN 0.792 nan 8.270 nan 0.000 0.426 212 A N 1.459 124.238 122.820 -0.067 0.000 1.883 212 A HA -0.142 4.181 4.320 0.004 0.000 0.217 212 A C -0.408 177.186 177.584 0.017 0.000 1.186 212 A CA 1.484 53.510 52.037 -0.018 0.000 0.624 212 A CB -1.516 17.486 19.000 0.003 0.000 0.822 212 A HN 0.288 nan 8.150 nan 0.000 0.444 213 P HA -0.009 nan 4.420 nan 0.000 0.229 213 P C 1.350 178.564 177.300 -0.145 0.000 1.160 213 P CA 0.345 63.405 63.100 -0.068 0.000 0.777 213 P CB 0.114 31.678 31.700 -0.227 0.000 0.814 214 L N -0.650 120.516 121.223 -0.094 0.000 2.127 214 L HA 0.043 4.385 4.340 0.004 0.000 0.203 214 L C 2.239 179.091 176.870 -0.029 0.000 1.080 214 L CA 1.718 56.514 54.840 -0.074 0.000 0.768 214 L CB -0.462 41.553 42.059 -0.073 0.000 0.924 214 L HN -0.247 nan 8.230 nan 0.000 0.444 215 R N -1.141 119.347 120.500 -0.020 0.000 2.073 215 R HA -0.092 4.250 4.340 0.004 0.000 0.229 215 R C 2.370 178.689 176.300 0.032 0.000 1.120 215 R CA 1.147 57.247 56.100 0.001 0.000 0.967 215 R CB -0.284 30.009 30.300 -0.012 0.000 0.862 215 R HN 0.143 nan 8.270 nan 0.000 0.436 216 R N 0.441 120.979 120.500 0.064 0.000 2.073 216 R HA -0.054 4.289 4.340 0.004 0.000 0.234 216 R C 2.160 178.541 176.300 0.135 0.000 1.134 216 R CA 1.870 58.034 56.100 0.107 0.000 0.952 216 R CB -0.920 29.482 30.300 0.171 0.000 0.850 216 R HN 0.311 nan 8.270 nan 0.000 0.433 217 G N 0.014 108.921 108.800 0.178 0.000 2.443 217 G HA2 -0.200 3.762 3.960 0.004 0.000 0.219 217 G HA3 -0.200 3.762 3.960 0.004 0.000 0.219 217 G C 1.416 176.364 174.900 0.080 0.000 1.131 217 G CA 0.593 45.797 45.100 0.174 0.000 0.775 217 G HN 0.345 nan 8.290 nan 0.000 0.547 218 L N 0.524 121.771 121.223 0.041 0.000 2.109 218 L HA 0.037 4.380 4.340 0.004 0.000 0.207 218 L C 3.084 179.956 176.870 0.003 0.000 1.086 218 L CA 1.796 56.646 54.840 0.016 0.000 0.760 218 L CB -0.222 41.846 42.059 0.015 0.000 0.910 218 L HN 0.541 nan 8.230 nan 0.000 0.437 219 E N -1.834 118.373 120.200 0.011 0.000 2.152 219 E HA -0.163 4.189 4.350 0.004 0.000 0.192 219 E C 1.665 178.240 176.600 -0.041 0.000 0.983 219 E CA 1.477 57.870 56.400 -0.010 0.000 0.818 219 E CB -0.457 29.240 29.700 -0.005 0.000 0.758 219 E HN 0.309 nan 8.360 nan 0.000 0.467 220 T N 1.407 115.958 114.554 -0.006 0.000 2.867 220 T HA -0.093 4.259 4.350 0.004 0.000 0.268 220 T C 1.696 176.344 174.700 -0.086 0.000 1.057 220 T CA 1.001 63.107 62.100 0.010 0.000 1.136 220 T CB -0.167 68.752 68.868 0.086 0.000 0.874 220 T HN 0.086 nan 8.240 nan 0.000 0.466 221 L N 1.869 123.003 121.223 -0.149 0.000 2.056 221 L HA 0.055 4.397 4.340 0.004 0.000 0.207 221 L C 1.855 178.439 176.870 -0.475 0.000 1.078 221 L CA 1.611 56.194 54.840 -0.427 0.000 0.749 221 L CB -0.627 41.339 42.059 -0.156 0.000 0.901 221 L HN 0.076 nan 8.230 nan 0.000 0.433 222 N N -0.301 118.275 118.700 -0.206 0.000 2.381 222 N HA -0.099 4.643 4.740 0.004 0.000 0.182 222 N C 1.840 177.271 175.510 -0.132 0.000 1.025 222 N CA 0.891 53.879 53.050 -0.103 0.000 0.888 222 N CB -0.117 38.401 38.487 0.051 0.000 0.965 222 N HN 0.444 nan 8.380 nan 0.000 0.438 223 R N -0.186 120.208 120.500 -0.177 0.000 2.090 223 R HA -0.004 4.338 4.340 0.004 0.000 0.219 223 R C 1.834 178.089 176.300 -0.075 0.000 1.100 223 R CA 0.742 56.766 56.100 -0.128 0.000 0.991 223 R CB -0.274 29.969 30.300 -0.095 0.000 0.893 223 R HN 0.439 nan 8.270 nan 0.000 0.443 224 H N -0.085 118.956 119.070 -0.048 0.000 2.546 224 H HA 0.053 4.612 4.556 0.004 0.000 0.277 224 H C 1.518 176.808 175.328 -0.064 0.000 1.004 224 H CA 0.788 56.797 56.048 -0.065 0.000 1.231 224 H CB -0.344 29.363 29.762 -0.091 0.000 1.382 224 H HN 0.100 nan 8.280 nan 0.000 0.580 225 L N 0.069 121.259 121.223 -0.055 0.000 2.478 225 L HA 0.035 4.378 4.340 0.004 0.000 0.223 225 L C 1.258 178.134 176.870 0.010 0.000 1.140 225 L CA 0.964 55.808 54.840 0.006 0.000 0.842 225 L CB 0.001 42.015 42.059 -0.075 0.000 0.953 225 L HN 0.386 nan 8.230 nan 0.000 0.452 226 E N -0.784 119.418 120.200 0.003 0.000 2.498 226 E HA 0.229 4.581 4.350 0.004 0.000 0.203 226 E C -0.117 176.489 176.600 0.009 0.000 1.013 226 E CA -0.121 56.283 56.400 0.006 0.000 0.927 226 E CB 0.660 30.361 29.700 0.002 0.000 1.012 226 E HN 0.335 nan 8.360 nan 0.000 0.482 227 L N 1.178 122.413 121.223 0.020 0.000 2.322 227 L HA 0.493 4.835 4.340 0.004 0.000 0.269 227 L C -2.294 174.579 176.870 0.004 0.000 1.012 227 L CA -2.390 52.459 54.840 0.014 0.000 0.815 227 L CB 1.139 43.211 42.059 0.021 0.000 1.295 227 L HN -0.217 nan 8.230 nan 0.000 0.438 228 P HA 0.133 nan 4.420 nan 0.000 0.274 228 P C 0.889 178.175 177.300 -0.023 0.000 1.231 228 P CA -0.432 62.665 63.100 -0.006 0.000 0.790 228 P CB 0.830 32.531 31.700 0.001 0.000 0.951 229 L N 0.895 122.099 121.223 -0.030 0.000 2.034 229 L HA -0.292 4.050 4.340 0.004 0.000 0.217 229 L C 2.186 179.053 176.870 -0.006 0.000 1.077 229 L CA 1.952 56.757 54.840 -0.059 0.000 0.769 229 L CB -0.287 41.770 42.059 -0.003 0.000 0.890 229 L HN 0.586 nan 8.230 nan 0.000 0.435 230 E N -0.909 119.321 120.200 0.050 0.000 2.077 230 E HA -0.251 4.102 4.350 0.004 0.000 0.193 230 E C 2.147 178.786 176.600 0.065 0.000 0.989 230 E CA 1.160 57.612 56.400 0.087 0.000 0.800 230 E CB 0.104 29.835 29.700 0.052 0.000 0.746 230 E HN 0.538 nan 8.360 nan 0.000 0.452 231 Q N -0.553 119.262 119.800 0.024 0.000 2.297 231 Q HA -0.045 4.297 4.340 0.004 0.000 0.204 231 Q C 2.054 178.055 176.000 0.001 0.000 0.962 231 Q CA 0.909 56.721 55.803 0.016 0.000 0.879 231 Q CB 0.144 28.888 28.738 0.009 0.000 0.947 231 Q HN 0.284 nan 8.270 nan 0.000 0.462 232 A N 0.097 122.887 122.820 -0.050 0.000 1.929 232 A HA -0.143 4.180 4.320 0.004 0.000 0.216 232 A C 1.519 178.987 177.584 -0.193 0.000 1.176 232 A CA 0.899 52.852 52.037 -0.141 0.000 0.628 232 A CB -0.459 18.367 19.000 -0.289 0.000 0.816 232 A HN 0.266 nan 8.150 nan 0.000 0.444 233 Y N -0.372 119.881 120.300 -0.079 0.000 2.395 233 Y HA 0.146 4.699 4.550 0.004 0.000 0.293 233 Y C 2.741 178.610 175.900 -0.051 0.000 1.123 233 Y CA 0.182 58.235 58.100 -0.078 0.000 1.227 233 Y CB -0.408 38.009 38.460 -0.072 0.000 1.012 233 Y HN 0.324 nan 8.280 nan 0.000 0.552 234 A N -0.434 122.453 122.820 0.111 0.000 1.930 234 A HA -0.105 4.218 4.320 0.004 0.000 0.217 234 A C 2.210 179.815 177.584 0.035 0.000 1.175 234 A CA 1.161 53.233 52.037 0.058 0.000 0.627 234 A CB -0.670 18.352 19.000 0.038 0.000 0.815 234 A HN 0.428 nan 8.150 nan 0.000 0.443 235 L N -1.090 120.151 121.223 0.030 0.000 2.127 235 L HA 0.039 4.381 4.340 0.004 0.000 0.203 235 L C 2.644 179.530 176.870 0.028 0.000 1.080 235 L CA 1.591 56.445 54.840 0.024 0.000 0.768 235 L CB -0.670 41.407 42.059 0.029 0.000 0.924 235 L HN 0.399 nan 8.230 nan 0.000 0.444 236 A N -0.784 122.054 122.820 0.031 0.000 1.970 236 A HA -0.110 4.213 4.320 0.004 0.000 0.216 236 A C 2.119 179.725 177.584 0.037 0.000 1.170 236 A CA 1.648 53.708 52.037 0.039 0.000 0.645 236 A CB -0.660 18.335 19.000 -0.008 0.000 0.816 236 A HN 0.444 nan 8.150 nan 0.000 0.447 237 T N 1.028 115.614 114.554 0.053 0.000 2.684 237 T HA -0.083 4.269 4.350 0.004 0.000 0.267 237 T C -0.146 174.535 174.700 -0.031 0.000 1.036 237 T CA 1.924 64.034 62.100 0.017 0.000 1.148 237 T CB -1.212 67.663 68.868 0.013 0.000 0.863 237 T HN 0.421 nan 8.240 nan 0.000 0.436 238 P HA 0.119 nan 4.420 nan 0.000 0.223 238 P C 0.572 177.821 177.300 -0.085 0.000 1.151 238 P CA 0.315 63.387 63.100 -0.047 0.000 0.787 238 P CB -0.039 31.643 31.700 -0.029 0.000 0.788 242 E N 0.117 120.291 120.200 -0.042 0.000 2.152 242 E HA -0.175 4.177 4.350 0.004 0.000 0.192 242 E C 1.939 178.600 176.600 0.102 0.000 0.983 242 E CA 1.247 57.642 56.400 -0.009 0.000 0.818 242 E CB 0.028 29.683 29.700 -0.075 0.000 0.758 242 E HN 0.691 nan 8.360 nan 0.000 0.467 243 H N -0.900 118.272 119.070 0.169 0.000 2.423 243 H HA -0.028 4.531 4.556 0.004 0.000 0.297 243 H C 0.672 176.058 175.328 0.097 0.000 1.075 243 H CA 0.670 56.806 56.048 0.147 0.000 1.342 243 H CB -0.305 29.592 29.762 0.226 0.000 1.395 243 H HN 0.060 nan 8.280 nan 0.000 0.530 247 P HA 0.501 nan 4.420 nan 0.000 0.273 247 P C -0.290 176.996 177.300 -0.023 0.000 1.319 247 P CA 0.321 63.414 63.100 -0.010 0.000 0.885 247 P CB 0.618 32.315 31.700 -0.005 0.000 1.015 248 G N 0.000 108.778 108.800 -0.036 0.000 5.446 248 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 248 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 248 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 248 G HN 0.000 nan 8.290 nan 0.000 0.925