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 2afo_1_B DATA FIRST_RESID 33 DATA SEQUENCE ASAWPEEKNY HQPAILNSSA LRQIAEGTSI SEMWQNDLQP LLIERYPGSP DATA SEQUENCE GSYAARQHIM QRIQRLQADW VLEIDTFLSQ TPYGYRSFSN IISTLNPTAK DATA SEQUENCE RHLVLACHYD SKYFSHWNNR VFVGATDSAV PCAMMLELAR ALDKKLLSLX DATA SEQUENCE XXXXXXXDLS LQLIFFDGEE AFLHWSPQDS LYGSRHLAAK MASTPHPPGA DATA SEQUENCE RGTSQLHGMD LLVLLDLIGA PNPTFPNFFP NSARWFERLQ AIEHELHELG DATA SEQUENCE LLKDHSLEGR YFQNYSYGGV IQDDHIPFLR RGVPVLHLIP SPFPEVWHTM DATA SEQUENCE DDNEENLDES TIDNLNKILQ VFVLEYLHL 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 33 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A C 0.000 177.553 177.584 -0.052 0.000 1.274 33 A CA 0.000 52.010 52.037 -0.045 0.000 0.836 33 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 34 S N 0.777 116.428 115.700 -0.081 0.000 2.537 34 S HA 0.388 4.858 4.470 0.000 0.000 0.286 34 S C 1.526 176.016 174.600 -0.184 0.000 1.299 34 S CA 0.435 58.581 58.200 -0.090 0.000 1.067 34 S CB 1.387 64.510 63.200 -0.128 0.000 0.864 34 S HN 1.409 nan 8.310 nan 0.000 0.494 35 A N 4.385 127.171 122.820 -0.057 0.000 2.095 35 A HA 0.068 4.388 4.320 0.000 0.000 0.212 35 A C 1.814 179.396 177.584 -0.002 0.000 1.162 35 A CA 0.008 52.028 52.037 -0.030 0.000 0.753 35 A CB -0.407 18.628 19.000 0.057 0.000 0.840 35 A HN 1.041 nan 8.150 nan 0.000 0.468 36 W N 0.544 121.865 121.300 0.036 0.000 2.341 36 W HA -0.092 4.569 4.660 0.000 0.000 0.283 36 W C -1.764 174.778 176.519 0.039 0.000 1.215 36 W CA 1.311 58.680 57.345 0.040 0.000 1.211 36 W CB -2.036 27.440 29.460 0.026 0.000 1.131 36 W HN 0.267 nan 8.180 nan 0.000 0.552 37 P HA -0.094 nan 4.420 nan 0.000 0.233 37 P C 1.013 178.220 177.300 -0.156 0.000 1.167 37 P CA 1.995 64.822 63.100 -0.456 0.000 0.770 37 P CB -0.166 31.057 31.700 -0.796 0.000 0.837 38 E N -0.371 119.769 120.200 -0.101 0.000 2.318 38 E HA -0.056 4.294 4.350 0.000 0.000 0.193 38 E C 1.568 178.104 176.600 -0.106 0.000 0.998 38 E CA 0.239 56.583 56.400 -0.095 0.000 0.859 38 E CB -0.322 29.366 29.700 -0.020 0.000 0.812 38 E HN 0.352 nan 8.360 nan 0.000 0.492 39 E N 1.958 122.207 120.200 0.081 0.000 2.169 39 E HA -0.283 4.067 4.350 0.000 0.000 0.202 39 E C 2.010 178.659 176.600 0.082 0.000 1.016 39 E CA 1.801 58.301 56.400 0.166 0.000 0.817 39 E CB -0.257 29.578 29.700 0.226 0.000 0.736 39 E HN 0.281 nan 8.360 nan 0.000 0.462 40 K N 0.595 121.034 120.400 0.065 0.000 2.281 40 K HA -0.180 4.141 4.320 0.000 0.000 0.203 40 K C 1.344 177.997 176.600 0.088 0.000 1.046 40 K CA 1.886 58.245 56.287 0.120 0.000 0.938 40 K CB -0.199 32.379 32.500 0.131 0.000 0.737 40 K HN 0.049 nan 8.250 nan 0.000 0.458 41 N N -0.241 118.348 118.700 -0.185 0.000 2.270 41 N HA -0.085 4.656 4.740 0.000 0.000 0.181 41 N C 0.579 175.944 175.510 -0.242 0.000 1.016 41 N CA 1.082 53.953 53.050 -0.298 0.000 0.870 41 N CB 0.013 38.146 38.487 -0.591 0.000 0.979 41 N HN 0.329 nan 8.380 nan 0.000 0.431 42 Y N -1.097 119.289 120.300 0.143 0.000 2.449 42 Y HA 0.197 4.747 4.550 0.000 0.000 0.254 42 Y C 0.608 176.580 175.900 0.119 0.000 1.140 42 Y CA -0.497 57.663 58.100 0.100 0.000 1.272 42 Y CB -0.771 37.732 38.460 0.071 0.000 1.114 42 Y HN 0.125 nan 8.280 nan 0.000 0.525 43 H N 2.890 122.072 119.070 0.185 0.000 2.964 43 H HA 0.076 4.632 4.556 0.001 0.000 0.328 43 H C -0.418 175.014 175.328 0.174 0.000 1.030 43 H CA 0.686 56.820 56.048 0.143 0.000 1.445 43 H CB 0.701 30.501 29.762 0.064 0.000 1.449 43 H HN 0.203 nan 8.280 nan 0.000 0.581 44 Q N 5.602 125.155 119.800 -0.411 0.000 2.387 44 Q HA 0.372 4.712 4.340 0.000 0.000 0.273 44 Q C -2.413 173.439 176.000 -0.248 0.000 1.089 44 Q CA -1.970 53.690 55.803 -0.239 0.000 0.824 44 Q CB 2.390 31.042 28.738 -0.143 0.000 1.367 44 Q HN 0.616 nan 8.270 nan 0.000 0.443 45 P HA 0.266 nan 4.420 nan 0.000 0.276 45 P C -1.184 175.983 177.300 -0.221 0.000 1.244 45 P CA -0.406 62.686 63.100 -0.013 0.000 0.801 45 P CB 0.857 32.623 31.700 0.109 0.000 1.006 46 A N 3.948 126.560 122.820 -0.347 0.000 2.838 46 A HA 0.385 4.706 4.320 0.000 0.000 0.337 46 A C 0.693 178.170 177.584 -0.177 0.000 1.383 46 A CA -0.772 51.009 52.037 -0.426 0.000 0.985 46 A CB -1.041 17.549 19.000 -0.682 0.000 1.157 46 A HN 0.446 nan 8.150 nan 0.000 0.497 47 I N 1.905 122.405 120.570 -0.117 0.000 2.845 47 I HA -0.085 4.085 4.170 0.000 0.000 0.296 47 I C 0.170 176.264 176.117 -0.039 0.000 1.216 47 I CA 0.621 61.889 61.300 -0.053 0.000 1.438 47 I CB 0.380 38.358 38.000 -0.037 0.000 1.342 47 I HN 0.433 nan 8.210 nan 0.000 0.577 48 L N 5.777 126.994 121.223 -0.010 0.000 2.399 48 L HA 0.268 4.608 4.340 0.000 0.000 0.266 48 L C 0.253 177.127 176.870 0.006 0.000 1.114 48 L CA -0.823 54.017 54.840 0.000 0.000 0.804 48 L CB 0.745 42.815 42.059 0.018 0.000 1.146 48 L HN 0.682 nan 8.230 nan 0.000 0.451 49 N N -0.235 118.468 118.700 0.004 0.000 2.413 49 N HA 0.136 4.876 4.740 0.000 0.000 0.266 49 N C 0.566 176.085 175.510 0.015 0.000 1.238 49 N CA -0.611 52.444 53.050 0.008 0.000 0.972 49 N CB 0.525 39.014 38.487 0.003 0.000 1.210 49 N HN 0.450 nan 8.380 nan 0.000 0.547 50 S N -0.593 115.116 115.700 0.016 0.000 2.374 50 S HA -0.227 4.243 4.470 0.000 0.000 0.227 50 S C 1.759 176.369 174.600 0.017 0.000 1.037 50 S CA 1.579 59.790 58.200 0.018 0.000 1.024 50 S CB -0.630 62.580 63.200 0.016 0.000 0.861 50 S HN 0.692 nan 8.310 nan 0.000 0.456 51 S N 1.050 116.759 115.700 0.014 0.000 2.356 51 S HA -0.068 4.403 4.470 0.000 0.000 0.223 51 S C 2.090 176.700 174.600 0.017 0.000 1.032 51 S CA 1.225 59.433 58.200 0.014 0.000 1.005 51 S CB -0.490 62.717 63.200 0.011 0.000 0.867 51 S HN 0.544 nan 8.310 nan 0.000 0.449 52 A N 1.546 124.376 122.820 0.017 0.000 1.877 52 A HA 0.034 4.354 4.320 0.000 0.000 0.216 52 A C 2.206 179.807 177.584 0.028 0.000 1.186 52 A CA 1.455 53.504 52.037 0.021 0.000 0.620 52 A CB -0.905 18.106 19.000 0.018 0.000 0.822 52 A HN 0.572 nan 8.150 nan 0.000 0.443 53 L N -0.890 120.351 121.223 0.030 0.000 2.079 53 L HA -0.246 4.095 4.340 0.000 0.000 0.210 53 L C 2.890 179.780 176.870 0.034 0.000 1.081 53 L CA 1.596 56.458 54.840 0.036 0.000 0.752 53 L CB -0.493 41.588 42.059 0.036 0.000 0.896 53 L HN 0.414 nan 8.230 nan 0.000 0.433 54 R N -0.650 119.866 120.500 0.027 0.000 2.073 54 R HA -0.172 4.168 4.340 0.000 0.000 0.229 54 R C 2.223 178.540 176.300 0.027 0.000 1.120 54 R CA 1.036 57.151 56.100 0.024 0.000 0.967 54 R CB -0.383 29.928 30.300 0.018 0.000 0.862 54 R HN 0.441 nan 8.270 nan 0.000 0.436 55 Q N 0.834 120.650 119.800 0.027 0.000 2.061 55 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 55 Q C 2.034 178.056 176.000 0.036 0.000 0.984 55 Q CA 1.406 57.226 55.803 0.029 0.000 0.846 55 Q CB 0.111 28.866 28.738 0.027 0.000 0.902 55 Q HN 0.217 nan 8.270 nan 0.000 0.421 56 I N 0.773 121.367 120.570 0.041 0.000 2.142 56 I HA -0.234 3.936 4.170 0.000 0.000 0.240 56 I C 2.474 178.623 176.117 0.053 0.000 1.078 56 I CA 1.489 62.820 61.300 0.051 0.000 1.343 56 I CB -1.877 36.158 38.000 0.059 0.000 1.046 56 I HN 0.207 nan 8.210 nan 0.000 0.405 57 A N 0.396 123.245 122.820 0.049 0.000 2.024 57 A HA -0.166 4.154 4.320 0.000 0.000 0.220 57 A C 2.045 179.655 177.584 0.043 0.000 1.164 57 A CA 1.391 53.457 52.037 0.048 0.000 0.643 57 A CB -0.382 18.642 19.000 0.039 0.000 0.806 57 A HN 0.436 nan 8.150 nan 0.000 0.451 58 E N -0.655 119.567 120.200 0.037 0.000 2.318 58 E HA -0.005 4.345 4.350 0.000 0.000 0.193 58 E C 1.873 178.496 176.600 0.037 0.000 0.998 58 E CA 0.837 57.258 56.400 0.034 0.000 0.859 58 E CB -0.557 29.159 29.700 0.027 0.000 0.812 58 E HN 0.553 nan 8.360 nan 0.000 0.492 59 G N 0.658 109.484 108.800 0.042 0.000 2.920 59 G HA2 -0.077 3.884 3.960 0.000 0.000 0.208 59 G HA3 -0.077 3.884 3.960 0.000 0.000 0.208 59 G C 0.595 175.526 174.900 0.051 0.000 1.159 59 G CA 0.343 45.470 45.100 0.045 0.000 0.784 59 G HN 0.133 nan 8.290 nan 0.000 0.535 60 T N -0.351 114.236 114.554 0.056 0.000 2.797 60 T HA 0.518 4.868 4.350 0.000 0.000 0.279 60 T C -0.584 174.154 174.700 0.065 0.000 0.991 60 T CA -0.428 61.710 62.100 0.063 0.000 0.979 60 T CB 1.427 70.338 68.868 0.072 0.000 0.943 60 T HN -0.030 nan 8.240 nan 0.000 0.444 61 S N 4.768 120.509 115.700 0.068 0.000 2.520 61 S HA 0.289 4.759 4.470 0.000 0.000 0.324 61 S C 1.208 175.868 174.600 0.100 0.000 1.069 61 S CA -0.846 57.397 58.200 0.072 0.000 1.121 61 S CB 0.200 63.437 63.200 0.061 0.000 0.971 61 S HN 0.723 nan 8.310 nan 0.000 0.463 62 I N 5.834 126.472 120.570 0.113 0.000 2.454 62 I HA -0.097 4.073 4.170 0.000 0.000 0.254 62 I C 2.244 178.498 176.117 0.228 0.000 1.156 62 I CA 2.195 63.602 61.300 0.177 0.000 1.433 62 I CB -0.351 37.750 38.000 0.169 0.000 1.082 62 I HN 0.791 nan 8.210 nan 0.000 0.432 63 S N -0.630 115.151 115.700 0.135 0.000 2.395 63 S HA -0.057 4.413 4.470 0.000 0.000 0.225 63 S C 1.860 176.557 174.600 0.162 0.000 1.027 63 S CA 0.515 58.791 58.200 0.125 0.000 0.965 63 S CB -0.487 62.731 63.200 0.030 0.000 0.812 63 S HN 0.445 nan 8.310 nan 0.000 0.482 64 E N 1.377 121.650 120.200 0.121 0.000 2.106 64 E HA -0.066 4.284 4.350 0.000 0.000 0.192 64 E C 1.959 178.631 176.600 0.121 0.000 0.984 64 E CA 1.088 57.548 56.400 0.102 0.000 0.806 64 E CB -0.473 29.270 29.700 0.072 0.000 0.750 64 E HN 0.663 nan 8.360 nan 0.000 0.458 65 M N -0.482 119.201 119.600 0.139 0.000 2.132 65 M HA -0.143 4.337 4.480 0.000 0.000 0.263 65 M C 2.137 178.516 176.300 0.131 0.000 1.065 65 M CA 1.389 56.758 55.300 0.115 0.000 1.122 65 M CB -0.221 32.445 32.600 0.109 0.000 1.365 65 M HN 0.168 nan 8.290 nan 0.000 0.411 66 W N 1.329 122.642 121.300 0.022 0.000 2.333 66 W HA -0.296 4.365 4.660 0.001 0.000 0.316 66 W C 2.382 178.906 176.519 0.008 0.000 1.215 66 W CA 2.438 59.792 57.345 0.015 0.000 1.278 66 W CB -0.838 28.630 29.460 0.012 0.000 1.154 66 W HN 0.494 nan 8.180 nan 0.000 0.486 67 Q N -0.122 119.846 119.800 0.281 0.000 2.049 67 Q HA -0.162 4.178 4.340 0.000 0.000 0.198 67 Q C 1.725 177.778 176.000 0.089 0.000 0.971 67 Q CA 1.698 57.600 55.803 0.164 0.000 0.833 67 Q CB -0.383 28.432 28.738 0.129 0.000 0.896 67 Q HN 0.104 nan 8.270 nan 0.000 0.434 68 N N 0.161 118.914 118.700 0.090 0.000 2.395 68 N HA -0.041 4.699 4.740 0.000 0.000 0.175 68 N C 0.568 176.166 175.510 0.147 0.000 1.029 68 N CA 0.975 54.079 53.050 0.090 0.000 0.897 68 N CB 0.261 38.788 38.487 0.067 0.000 0.991 68 N HN 0.318 nan 8.380 nan 0.000 0.441 69 D N 0.069 120.531 120.400 0.103 0.000 2.615 69 D HA 0.039 4.679 4.640 0.000 0.000 0.259 69 D C 1.924 178.264 176.300 0.066 0.000 0.999 69 D CA -0.038 54.045 54.000 0.139 0.000 0.938 69 D CB 0.053 40.881 40.800 0.047 0.000 1.121 69 D HN 0.016 nan 8.370 nan 0.000 0.487 70 L N 1.482 122.657 121.223 -0.080 0.000 1.993 70 L HA -0.059 4.281 4.340 0.000 0.000 0.206 70 L C 2.190 178.919 176.870 -0.235 0.000 1.074 70 L CA 1.760 56.466 54.840 -0.224 0.000 0.746 70 L CB -0.790 40.974 42.059 -0.491 0.000 0.896 70 L HN -0.095 nan 8.230 nan 0.000 0.435 71 Q N -0.175 119.506 119.800 -0.199 0.000 2.133 71 Q HA -0.225 4.116 4.340 0.000 0.000 0.208 71 Q C -0.298 175.593 176.000 -0.182 0.000 0.991 71 Q CA 2.327 58.043 55.803 -0.144 0.000 0.867 71 Q CB -1.438 27.279 28.738 -0.036 0.000 0.911 71 Q HN 0.491 nan 8.270 nan 0.000 0.417 72 P HA -0.118 nan 4.420 nan 0.000 0.222 72 P C 0.901 177.989 177.300 -0.354 0.000 1.147 72 P CA 1.043 63.903 63.100 -0.400 0.000 0.790 72 P CB 0.029 31.243 31.700 -0.810 0.000 0.780 73 L N -1.735 119.308 121.223 -0.300 0.000 2.418 73 L HA 0.037 4.377 4.340 0.000 0.000 0.218 73 L C 1.069 177.866 176.870 -0.121 0.000 1.125 73 L CA 0.198 54.937 54.840 -0.169 0.000 0.835 73 L CB -0.486 41.511 42.059 -0.104 0.000 0.953 73 L HN -0.058 nan 8.230 nan 0.000 0.454 74 L N 3.122 124.262 121.223 -0.137 0.000 2.511 74 L HA 0.189 4.529 4.340 0.000 0.000 0.239 74 L C 0.015 176.834 176.870 -0.085 0.000 1.400 74 L CA 0.176 54.947 54.840 -0.116 0.000 1.226 74 L CB -0.912 41.077 42.059 -0.117 0.000 1.475 74 L HN 0.230 nan 8.230 nan 0.000 0.428 75 I N -3.315 117.216 120.570 -0.065 0.000 3.074 75 I HA 0.456 4.627 4.170 0.000 0.000 0.310 75 I C -0.262 175.863 176.117 0.012 0.000 1.153 75 I CA -1.097 60.185 61.300 -0.031 0.000 0.993 75 I CB 2.041 40.019 38.000 -0.037 0.000 1.237 75 I HN 0.030 nan 8.210 nan 0.000 0.443 76 E N 3.528 123.763 120.200 0.059 0.000 2.328 76 E HA 0.144 4.495 4.350 0.000 0.000 0.265 76 E C -0.317 176.321 176.600 0.063 0.000 1.057 76 E CA -0.308 56.180 56.400 0.147 0.000 0.916 76 E CB 0.511 30.356 29.700 0.242 0.000 0.993 76 E HN 0.714 nan 8.360 nan 0.000 0.446 77 R N 4.084 124.631 120.500 0.077 0.000 2.711 77 R HA 0.128 4.468 4.340 0.000 0.000 0.350 77 R C -0.911 175.376 176.300 -0.021 0.000 1.146 77 R CA -0.702 55.383 56.100 -0.025 0.000 1.190 77 R CB -0.431 29.882 30.300 0.022 0.000 1.312 77 R HN 0.400 nan 8.270 nan 0.000 0.635 78 Y N -0.708 119.645 120.300 0.088 0.000 2.357 78 Y HA 0.498 5.049 4.550 0.000 0.000 0.340 78 Y C -2.211 173.671 175.900 -0.031 0.000 1.260 78 Y CA -3.073 55.046 58.100 0.031 0.000 1.425 78 Y CB -0.287 38.247 38.460 0.123 0.000 1.326 78 Y HN -0.010 nan 8.280 nan 0.000 0.580 79 P HA 0.030 nan 4.420 nan 0.000 0.261 79 P C 0.792 178.051 177.300 -0.068 0.000 1.173 79 P CA 2.413 65.463 63.100 -0.083 0.000 0.760 79 P CB 0.421 31.977 31.700 -0.240 0.000 0.783 80 G N 1.882 110.563 108.800 -0.198 0.000 2.205 80 G HA2 -0.254 3.707 3.960 0.000 0.000 0.261 80 G HA3 -0.254 3.707 3.960 0.000 0.000 0.261 80 G C 0.419 175.204 174.900 -0.192 0.000 0.980 80 G CA 0.353 45.341 45.100 -0.187 0.000 0.632 80 G HN 0.816 nan 8.290 nan 0.000 0.533 81 S N 0.141 115.634 115.700 -0.345 0.000 2.652 81 S HA 0.682 5.152 4.470 0.000 0.000 0.270 81 S C -0.815 173.658 174.600 -0.211 0.000 1.243 81 S CA -0.531 57.405 58.200 -0.439 0.000 0.999 81 S CB 2.308 64.870 63.200 -1.064 0.000 0.973 81 S HN -0.037 nan 8.310 nan 0.000 0.544 82 P HA 0.052 nan 4.420 nan 0.000 0.216 82 P C 1.665 178.971 177.300 0.009 0.000 1.150 82 P CA 1.456 64.542 63.100 -0.023 0.000 0.837 82 P CB -0.435 31.254 31.700 -0.017 0.000 0.786 83 G N -0.674 108.090 108.800 -0.060 0.000 2.432 83 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 83 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 83 G C 1.832 176.736 174.900 0.006 0.000 1.135 83 G CA 1.024 46.104 45.100 -0.033 0.000 0.767 83 G HN 0.305 nan 8.290 nan 0.000 0.550 84 S N -0.784 114.907 115.700 -0.015 0.000 2.356 84 S HA -0.161 4.309 4.470 0.000 0.000 0.223 84 S C 2.114 176.830 174.600 0.194 0.000 1.032 84 S CA 1.431 59.679 58.200 0.080 0.000 1.005 84 S CB -0.437 62.752 63.200 -0.018 0.000 0.867 84 S HN 0.477 nan 8.310 nan 0.000 0.449 85 Y N 2.000 122.304 120.300 0.006 0.000 2.200 85 Y HA 0.108 4.658 4.550 0.001 0.000 0.290 85 Y C 2.400 178.296 175.900 -0.006 0.000 1.137 85 Y CA 1.021 59.122 58.100 0.001 0.000 1.163 85 Y CB -0.957 37.484 38.460 -0.032 0.000 0.988 85 Y HN 0.311 nan 8.280 nan 0.000 0.518 86 A N 0.360 123.160 122.820 -0.034 0.000 1.902 86 A HA -0.095 4.225 4.320 0.000 0.000 0.217 86 A C 2.435 179.950 177.584 -0.116 0.000 1.181 86 A CA 1.873 53.842 52.037 -0.114 0.000 0.623 86 A CB -1.450 17.529 19.000 -0.036 0.000 0.818 86 A HN 0.559 nan 8.150 nan 0.000 0.443 87 A N -0.343 122.455 122.820 -0.037 0.000 1.902 87 A HA -0.158 4.162 4.320 0.000 0.000 0.217 87 A C 2.236 179.732 177.584 -0.146 0.000 1.181 87 A CA 1.780 53.812 52.037 -0.009 0.000 0.623 87 A CB -0.478 18.611 19.000 0.149 0.000 0.818 87 A HN 0.554 nan 8.150 nan 0.000 0.443 88 R N -0.471 119.914 120.500 -0.192 0.000 2.081 88 R HA -0.167 4.173 4.340 0.000 0.000 0.235 88 R C 2.365 178.439 176.300 -0.377 0.000 1.131 88 R CA 1.858 57.731 56.100 -0.379 0.000 0.960 88 R CB -0.301 29.865 30.300 -0.224 0.000 0.856 88 R HN 0.686 nan 8.270 nan 0.000 0.436 89 Q N -1.019 118.551 119.800 -0.383 0.000 2.124 89 Q HA -0.226 4.115 4.340 0.000 0.000 0.202 89 Q C 2.099 177.954 176.000 -0.242 0.000 0.977 89 Q CA 1.590 57.186 55.803 -0.346 0.000 0.850 89 Q CB -0.283 28.214 28.738 -0.402 0.000 0.901 89 Q HN 0.578 nan 8.270 nan 0.000 0.429 90 H N 0.871 119.773 119.070 -0.281 0.000 2.321 90 H HA -0.113 4.444 4.556 0.000 0.000 0.300 90 H C 1.983 177.139 175.328 -0.287 0.000 1.087 90 H CA 1.472 57.377 56.048 -0.237 0.000 1.319 90 H CB 0.000 29.643 29.762 -0.199 0.000 1.379 90 H HN 0.211 nan 8.280 nan 0.000 0.501 91 I N 0.586 120.851 120.570 -0.508 0.000 2.264 91 I HA -0.321 3.849 4.170 0.000 0.000 0.248 91 I C 2.812 178.572 176.117 -0.594 0.000 1.111 91 I CA 1.187 62.072 61.300 -0.692 0.000 1.382 91 I CB -0.203 37.255 38.000 -0.902 0.000 1.060 91 I HN 0.323 nan 8.210 nan 0.000 0.418 92 M N -0.352 118.971 119.600 -0.462 0.000 2.132 92 M HA -0.212 4.268 4.480 0.000 0.000 0.263 92 M C 2.339 178.469 176.300 -0.285 0.000 1.065 92 M CA 1.771 56.865 55.300 -0.344 0.000 1.122 92 M CB -0.362 32.078 32.600 -0.266 0.000 1.365 92 M HN 0.213 nan 8.290 nan 0.000 0.411 93 Q N -0.339 119.296 119.800 -0.275 0.000 2.119 93 Q HA -0.093 4.248 4.340 0.000 0.000 0.201 93 Q C 2.123 177.983 176.000 -0.232 0.000 0.972 93 Q CA 0.870 56.547 55.803 -0.210 0.000 0.847 93 Q CB -0.089 28.548 28.738 -0.168 0.000 0.903 93 Q HN 0.359 nan 8.270 nan 0.000 0.433 94 R N 0.383 120.676 120.500 -0.345 0.000 2.115 94 R HA -0.016 4.324 4.340 0.000 0.000 0.230 94 R C 2.025 178.162 176.300 -0.272 0.000 1.111 94 R CA 0.974 56.882 56.100 -0.320 0.000 0.976 94 R CB -0.269 29.756 30.300 -0.458 0.000 0.870 94 R HN 0.364 nan 8.270 nan 0.000 0.445 95 I N 0.690 121.063 120.570 -0.328 0.000 2.400 95 I HA -0.185 3.986 4.170 0.000 0.000 0.248 95 I C 2.121 178.118 176.117 -0.200 0.000 1.109 95 I CA 0.852 61.934 61.300 -0.364 0.000 1.425 95 I CB -0.173 37.524 38.000 -0.505 0.000 1.094 95 I HN 0.112 nan 8.210 nan 0.000 0.425 96 Q N 0.795 120.504 119.800 -0.151 0.000 2.291 96 Q HA -0.189 4.151 4.340 0.000 0.000 0.206 96 Q C 1.988 177.969 176.000 -0.032 0.000 0.976 96 Q CA 1.013 56.778 55.803 -0.063 0.000 0.875 96 Q CB -0.131 28.564 28.738 -0.072 0.000 0.927 96 Q HN 0.575 nan 8.270 nan 0.000 0.450 97 R N -0.265 120.201 120.500 -0.056 0.000 2.297 97 R HA 0.111 4.451 4.340 0.000 0.000 0.197 97 R C 0.473 176.775 176.300 0.003 0.000 0.943 97 R CA -0.002 56.080 56.100 -0.029 0.000 1.038 97 R CB -0.108 30.164 30.300 -0.046 0.000 0.957 97 R HN 0.053 nan 8.270 nan 0.000 0.484 98 L N 1.393 122.629 121.223 0.022 0.000 2.466 98 L HA 0.110 4.450 4.340 0.000 0.000 0.257 98 L C 1.477 178.416 176.870 0.114 0.000 1.189 98 L CA -0.311 54.578 54.840 0.082 0.000 0.813 98 L CB 0.787 42.929 42.059 0.137 0.000 1.118 98 L HN 0.158 nan 8.230 nan 0.000 0.471 99 Q N 0.919 120.786 119.800 0.111 0.000 2.212 99 Q HA 0.072 4.412 4.340 0.000 0.000 0.199 99 Q C 0.678 176.728 176.000 0.083 0.000 0.950 99 Q CA 0.429 56.281 55.803 0.082 0.000 0.863 99 Q CB 0.160 28.930 28.738 0.053 0.000 0.944 99 Q HN 0.782 nan 8.270 nan 0.000 0.465 100 A N 1.778 124.663 122.820 0.109 0.000 2.536 100 A HA -0.089 4.231 4.320 0.000 0.000 0.234 100 A C -0.005 177.569 177.584 -0.016 0.000 1.076 100 A CA 0.123 52.147 52.037 -0.020 0.000 0.769 100 A CB 0.091 18.984 19.000 -0.177 0.000 1.020 100 A HN 0.122 nan 8.150 nan 0.000 0.508 101 D N 0.809 121.129 120.400 -0.134 0.000 2.845 101 D HA 0.234 4.875 4.640 0.000 0.000 0.235 101 D C -0.762 175.503 176.300 -0.059 0.000 1.158 101 D CA -0.106 53.857 54.000 -0.062 0.000 0.990 101 D CB -0.495 40.264 40.800 -0.068 0.000 1.094 101 D HN 0.399 nan 8.370 nan 0.000 0.486 102 W N 1.058 122.355 121.300 -0.006 0.000 2.216 102 W HA 0.274 4.934 4.660 0.000 0.000 0.326 102 W C 0.074 176.584 176.519 -0.015 0.000 1.319 102 W CA -0.683 56.656 57.345 -0.010 0.000 1.213 102 W CB 0.809 30.259 29.460 -0.016 0.000 1.171 102 W HN -0.124 nan 8.180 nan 0.000 0.557 103 V N 5.832 125.892 119.914 0.244 0.000 2.384 103 V HA 0.353 4.473 4.120 0.000 0.000 0.287 103 V C -0.052 176.116 176.094 0.124 0.000 1.020 103 V CA -1.017 61.364 62.300 0.134 0.000 0.850 103 V CB 0.895 32.764 31.823 0.077 0.000 0.987 103 V HN 0.326 nan 8.190 nan 0.000 0.436 104 L N 4.651 125.919 121.223 0.075 0.000 2.309 104 L HA 0.632 4.972 4.340 0.000 0.000 0.282 104 L C 0.071 176.959 176.870 0.029 0.000 1.036 104 L CA -0.084 54.778 54.840 0.035 0.000 0.806 104 L CB 1.511 43.561 42.059 -0.015 0.000 1.220 104 L HN 0.672 nan 8.230 nan 0.000 0.429 105 E N 3.961 124.179 120.200 0.031 0.000 2.246 105 E HA 0.361 4.712 4.350 0.000 0.000 0.266 105 E C -1.386 175.245 176.600 0.053 0.000 0.880 105 E CA -0.764 55.662 56.400 0.044 0.000 0.762 105 E CB 1.761 31.492 29.700 0.052 0.000 1.180 105 E HN 0.357 nan 8.360 nan 0.000 0.416 106 I N 4.035 124.641 120.570 0.061 0.000 2.297 106 I HA 0.142 4.312 4.170 0.000 0.000 0.291 106 I C -0.164 176.033 176.117 0.132 0.000 1.033 106 I CA -0.556 60.793 61.300 0.082 0.000 1.253 106 I CB 0.742 38.781 38.000 0.064 0.000 1.396 106 I HN 0.579 nan 8.210 nan 0.000 0.476 107 D N 5.582 126.096 120.400 0.190 0.000 2.441 107 D HA 0.179 4.820 4.640 0.000 0.000 0.221 107 D C -0.445 176.042 176.300 0.312 0.000 1.156 107 D CA 0.028 54.189 54.000 0.269 0.000 0.896 107 D CB 0.603 41.601 40.800 0.330 0.000 1.028 107 D HN 0.364 nan 8.370 nan 0.000 0.509 108 T N 4.796 119.488 114.554 0.229 0.000 2.749 108 T HA 0.510 4.861 4.350 0.000 0.000 0.287 108 T C -0.377 174.422 174.700 0.164 0.000 0.970 108 T CA -0.530 61.653 62.100 0.138 0.000 0.980 108 T CB 0.083 68.996 68.868 0.074 0.000 0.924 108 T HN 0.317 nan 8.240 nan 0.000 0.456 109 F N 1.881 121.803 119.950 -0.046 0.000 2.650 109 F HA 0.888 5.415 4.527 0.000 0.000 0.320 109 F C -1.604 174.225 175.800 0.049 0.000 1.091 109 F CA -1.950 56.002 58.000 -0.081 0.000 0.962 109 F CB 0.903 39.630 39.000 -0.455 0.000 1.363 109 F HN 0.318 nan 8.300 nan 0.000 0.482 110 L N 1.706 123.051 121.223 0.204 0.000 2.325 110 L HA 0.801 5.141 4.340 0.000 0.000 0.278 110 L C -0.503 176.566 176.870 0.331 0.000 1.023 110 L CA -0.032 54.896 54.840 0.146 0.000 0.811 110 L CB 1.691 43.767 42.059 0.027 0.000 1.249 110 L HN 0.910 nan 8.230 nan 0.000 0.431 111 S N 2.238 118.169 115.700 0.386 0.000 2.541 111 S HA 0.472 4.943 4.470 0.000 0.000 0.271 111 S C -1.276 173.609 174.600 0.474 0.000 1.133 111 S CA -0.640 57.829 58.200 0.450 0.000 0.876 111 S CB 1.526 65.032 63.200 0.510 0.000 1.105 111 S HN 0.708 nan 8.310 nan 0.000 0.470 112 Q N 1.888 121.962 119.800 0.456 0.000 2.332 112 Q HA 0.552 4.892 4.340 0.000 0.000 0.263 112 Q C -0.001 176.156 176.000 0.262 0.000 0.979 112 Q CA 0.304 56.300 55.803 0.321 0.000 0.885 112 Q CB 0.751 29.629 28.738 0.235 0.000 1.218 112 Q HN 0.783 nan 8.270 nan 0.000 0.405 113 T N 0.215 114.822 114.554 0.088 0.000 2.838 113 T HA 0.547 4.897 4.350 0.000 0.000 0.292 113 T C -2.171 172.458 174.700 -0.119 0.000 1.113 113 T CA -1.822 60.321 62.100 0.071 0.000 1.008 113 T CB 1.277 70.090 68.868 -0.092 0.000 1.259 113 T HN 0.424 nan 8.240 nan 0.000 0.520 114 P HA 0.084 nan 4.420 nan 0.000 0.231 114 P C -0.132 176.865 177.300 -0.504 0.000 1.158 114 P CA 0.731 63.590 63.100 -0.401 0.000 0.763 114 P CB -0.194 31.191 31.700 -0.526 0.000 0.805 115 Y N -1.833 118.349 120.300 -0.198 0.000 2.557 115 Y HA 0.505 5.055 4.550 0.000 0.000 0.247 115 Y C 1.508 177.256 175.900 -0.252 0.000 1.164 115 Y CA 0.008 57.959 58.100 -0.248 0.000 1.218 115 Y CB 0.141 38.376 38.460 -0.375 0.000 1.210 115 Y HN -0.108 nan 8.280 nan 0.000 0.529 116 G N -0.843 107.865 108.800 -0.154 0.000 2.384 116 G HA2 -0.140 3.820 3.960 0.000 0.000 0.668 116 G HA3 -0.140 3.820 3.960 0.000 0.000 0.668 116 G C -1.426 173.355 174.900 -0.199 0.000 1.280 116 G CA -1.428 43.531 45.100 -0.236 0.000 0.992 116 G HN -0.116 nan 8.290 nan 0.000 0.512 117 Y N 0.954 121.230 120.300 -0.040 0.000 2.497 117 Y HA 0.625 5.175 4.550 0.000 0.000 0.334 117 Y C 1.609 177.456 175.900 -0.088 0.000 1.199 117 Y CA 0.234 58.320 58.100 -0.024 0.000 1.425 117 Y CB 0.689 39.146 38.460 -0.005 0.000 1.291 117 Y HN 0.589 nan 8.280 nan 0.000 0.562 118 R N 0.482 121.038 120.500 0.094 0.000 2.707 118 R HA 0.440 4.780 4.340 0.000 0.000 0.272 118 R C -1.123 175.049 176.300 -0.214 0.000 1.011 118 R CA -1.024 54.984 56.100 -0.154 0.000 0.893 118 R CB 2.244 32.317 30.300 -0.378 0.000 1.233 118 R HN 0.586 nan 8.270 nan 0.000 0.464 119 S N 1.370 116.856 115.700 -0.357 0.000 2.525 119 S HA 0.653 5.123 4.470 0.000 0.000 0.278 119 S C -1.073 173.137 174.600 -0.650 0.000 1.234 119 S CA -0.325 57.665 58.200 -0.350 0.000 1.058 119 S CB 0.332 63.397 63.200 -0.224 0.000 0.983 119 S HN 0.345 nan 8.310 nan 0.000 0.495 120 F N 1.524 121.127 119.950 -0.579 0.000 2.588 120 F HA 0.541 5.068 4.527 0.000 0.000 0.314 120 F C 0.259 175.785 175.800 -0.456 0.000 1.069 120 F CA -0.729 56.917 58.000 -0.590 0.000 0.931 120 F CB 2.478 40.873 39.000 -1.008 0.000 1.260 120 F HN 0.382 nan 8.300 nan 0.000 0.465 121 S N 2.004 117.766 115.700 0.102 0.000 2.789 121 S HA 0.339 4.809 4.470 0.000 0.000 0.286 121 S C -1.034 173.811 174.600 0.408 0.000 1.153 121 S CA -0.902 57.426 58.200 0.214 0.000 1.084 121 S CB 0.688 64.001 63.200 0.189 0.000 1.036 121 S HN 0.433 nan 8.310 nan 0.000 0.484 122 N N 2.224 121.187 118.700 0.438 0.000 2.530 122 N HA 0.443 5.183 4.740 0.000 0.000 0.277 122 N C -0.590 175.077 175.510 0.262 0.000 1.168 122 N CA -0.094 53.225 53.050 0.448 0.000 0.979 122 N CB 0.820 39.586 38.487 0.465 0.000 1.141 122 N HN 0.513 nan 8.380 nan 0.000 0.459 123 I N 2.441 123.122 120.570 0.185 0.000 2.362 123 I HA 0.354 4.524 4.170 0.000 0.000 0.289 123 I C -0.472 175.709 176.117 0.106 0.000 0.994 123 I CA -0.603 60.731 61.300 0.057 0.000 1.158 123 I CB 0.962 38.867 38.000 -0.158 0.000 1.315 123 I HN 0.213 nan 8.210 nan 0.000 0.451 124 I N 5.145 125.753 120.570 0.063 0.000 2.418 124 I HA 0.283 4.453 4.170 0.000 0.000 0.287 124 I C 0.004 176.150 176.117 0.049 0.000 1.008 124 I CA -0.086 61.236 61.300 0.037 0.000 1.104 124 I CB 1.991 40.002 38.000 0.017 0.000 1.264 124 I HN 0.401 nan 8.210 nan 0.000 0.438 125 S N 4.162 119.904 115.700 0.071 0.000 2.566 125 S HA 0.701 5.172 4.470 0.000 0.000 0.324 125 S C -0.569 174.221 174.600 0.316 0.000 1.081 125 S CA -0.300 57.984 58.200 0.140 0.000 1.105 125 S CB 0.419 63.593 63.200 -0.044 0.000 0.981 125 S HN 0.620 nan 8.310 nan 0.000 0.464 126 T N 5.494 120.221 114.554 0.288 0.000 2.863 126 T HA 0.489 4.839 4.350 0.000 0.000 0.285 126 T C -0.679 174.058 174.700 0.062 0.000 1.009 126 T CA -0.576 61.602 62.100 0.131 0.000 0.989 126 T CB 1.092 69.901 68.868 -0.099 0.000 1.004 126 T HN 0.521 nan 8.240 nan 0.000 0.455 127 L N 3.413 124.553 121.223 -0.137 0.000 2.282 127 L HA 0.435 4.776 4.340 0.000 0.000 0.288 127 L C 0.072 176.942 176.870 -0.001 0.000 1.033 127 L CA -0.757 53.915 54.840 -0.281 0.000 0.807 127 L CB 0.575 42.285 42.059 -0.581 0.000 1.209 127 L HN 0.780 nan 8.230 nan 0.000 0.423 128 N N 2.747 121.440 118.700 -0.013 0.000 2.663 128 N HA -0.137 4.604 4.740 0.000 0.000 0.263 128 N C -2.213 173.411 175.510 0.190 0.000 1.109 128 N CA -0.078 53.003 53.050 0.052 0.000 0.701 128 N CB -0.620 37.864 38.487 -0.005 0.000 0.879 128 N HN 0.445 nan 8.380 nan 0.000 0.550 129 P HA -0.143 nan 4.420 nan 0.000 0.217 129 P C 1.365 178.807 177.300 0.236 0.000 1.151 129 P CA 1.414 64.582 63.100 0.114 0.000 0.849 129 P CB 0.179 31.916 31.700 0.062 0.000 0.787 130 T N -1.063 113.577 114.554 0.143 0.000 3.085 130 T HA 0.110 4.460 4.350 0.000 0.000 0.263 130 T C 0.948 175.658 174.700 0.016 0.000 1.127 130 T CA 0.425 62.567 62.100 0.070 0.000 1.103 130 T CB -0.653 68.204 68.868 -0.019 0.000 0.921 130 T HN 0.083 nan 8.240 nan 0.000 0.510 131 A N 2.024 124.876 122.820 0.052 0.000 2.526 131 A HA 0.085 4.405 4.320 0.000 0.000 0.267 131 A C 1.411 178.906 177.584 -0.147 0.000 1.095 131 A CA 0.083 52.008 52.037 -0.185 0.000 0.775 131 A CB 0.068 18.779 19.000 -0.482 0.000 1.036 131 A HN 0.385 nan 8.150 nan 0.000 0.510 132 K N 1.607 121.817 120.400 -0.316 0.000 2.127 132 K HA -0.167 4.153 4.320 0.000 0.000 0.208 132 K C 0.538 176.981 176.600 -0.263 0.000 1.047 132 K CA 1.376 57.343 56.287 -0.533 0.000 0.927 132 K CB -0.050 31.791 32.500 -1.099 0.000 0.716 132 K HN 0.719 nan 8.250 nan 0.000 0.450 133 R N 0.006 120.358 120.500 -0.247 0.000 2.637 133 R HA 0.368 4.709 4.340 0.000 0.000 0.291 133 R C -1.027 175.091 176.300 -0.304 0.000 0.963 133 R CA -0.529 55.512 56.100 -0.098 0.000 0.901 133 R CB 1.677 31.958 30.300 -0.033 0.000 1.160 133 R HN 0.107 nan 8.270 nan 0.000 0.457 134 H N 0.480 119.539 119.070 -0.018 0.000 2.894 134 H HA 0.269 4.825 4.556 0.000 0.000 0.367 134 H C -1.354 173.905 175.328 -0.114 0.000 1.144 134 H CA -0.853 55.155 56.048 -0.066 0.000 1.180 134 H CB 1.811 31.530 29.762 -0.072 0.000 1.758 134 H HN 0.215 nan 8.280 nan 0.000 0.541 135 L N 3.333 124.528 121.223 -0.046 0.000 2.305 135 L HA 0.494 4.834 4.340 0.000 0.000 0.281 135 L C -1.164 175.621 176.870 -0.141 0.000 1.085 135 L CA -0.298 54.389 54.840 -0.256 0.000 0.813 135 L CB 0.668 42.477 42.059 -0.417 0.000 1.157 135 L HN 0.444 nan 8.230 nan 0.000 0.436 136 V N 6.597 126.406 119.914 -0.176 0.000 2.448 136 V HA 0.463 4.583 4.120 0.000 0.000 0.295 136 V C -0.026 175.955 176.094 -0.188 0.000 1.025 136 V CA -0.620 61.584 62.300 -0.162 0.000 0.859 136 V CB 1.420 33.138 31.823 -0.176 0.000 0.988 136 V HN 0.628 nan 8.190 nan 0.000 0.431 137 L N 4.329 125.440 121.223 -0.187 0.000 2.329 137 L HA 0.963 5.304 4.340 0.000 0.000 0.279 137 L C 0.120 176.809 176.870 -0.302 0.000 1.014 137 L CA -0.358 54.358 54.840 -0.206 0.000 0.814 137 L CB 1.774 43.735 42.059 -0.164 0.000 1.257 137 L HN 0.802 nan 8.230 nan 0.000 0.424 138 A N 2.071 124.729 122.820 -0.270 0.000 2.593 138 A HA 0.924 5.244 4.320 0.000 0.000 0.290 138 A C -0.970 176.523 177.584 -0.152 0.000 1.126 138 A CA -0.465 51.373 52.037 -0.331 0.000 0.695 138 A CB 1.841 20.656 19.000 -0.308 0.000 1.290 138 A HN 0.983 nan 8.150 nan 0.000 0.414 139 C N -1.175 118.072 119.300 -0.089 0.000 3.216 139 C HA 0.816 5.276 4.460 0.000 0.000 0.346 139 C C -0.887 174.297 174.990 0.323 0.000 1.384 139 C CA -0.524 58.575 59.018 0.133 0.000 1.208 139 C CB 0.367 28.121 27.740 0.022 0.000 1.483 139 C HN 1.778 nan 8.230 nan 0.000 0.453 140 H N -0.577 118.688 119.070 0.325 0.000 2.457 140 H HA 0.657 5.213 4.556 0.000 0.000 0.335 140 H C -0.082 175.463 175.328 0.362 0.000 1.115 140 H CA -0.227 56.056 56.048 0.391 0.000 1.219 140 H CB 0.861 30.822 29.762 0.331 0.000 1.471 140 H HN 0.924 nan 8.280 nan 0.000 0.491 141 Y N 1.119 121.555 120.300 0.227 0.000 2.458 141 Y HA 0.176 4.726 4.550 0.000 0.000 0.256 141 Y C -0.283 175.699 175.900 0.137 0.000 1.159 141 Y CA -0.832 57.337 58.100 0.115 0.000 1.261 141 Y CB -0.045 38.502 38.460 0.145 0.000 1.119 141 Y HN 0.680 nan 8.280 nan 0.000 0.524 142 D N 1.737 122.050 120.400 -0.145 0.000 2.344 142 D HA 0.229 4.870 4.640 0.000 0.000 0.244 142 D C -0.307 176.111 176.300 0.198 0.000 1.134 142 D CA -0.021 53.935 54.000 -0.073 0.000 0.930 142 D CB 1.862 42.645 40.800 -0.029 0.000 1.175 142 D HN 0.287 nan 8.370 nan 0.000 0.437 143 S N -0.408 115.407 115.700 0.192 0.000 2.503 143 S HA 0.336 4.807 4.470 0.000 0.000 0.301 143 S C -0.126 174.664 174.600 0.317 0.000 1.087 143 S CA -1.141 57.249 58.200 0.317 0.000 1.042 143 S CB 1.998 65.356 63.200 0.264 0.000 1.043 143 S HN 0.568 nan 8.310 nan 0.000 0.489 144 K N 1.772 122.357 120.400 0.309 0.000 2.484 144 K HA -0.002 4.318 4.320 0.000 0.000 0.280 144 K C -0.764 175.723 176.600 -0.189 0.000 1.013 144 K CA -0.292 55.897 56.287 -0.163 0.000 1.029 144 K CB 0.101 32.166 32.500 -0.724 0.000 0.902 144 K HN 0.769 nan 8.250 nan 0.000 0.481 145 Y N 5.302 125.359 120.300 -0.405 0.000 2.537 145 Y HA 0.171 4.721 4.550 0.001 0.000 0.339 145 Y C -1.211 174.394 175.900 -0.491 0.000 1.066 145 Y CA -0.154 57.736 58.100 -0.350 0.000 1.357 145 Y CB 0.225 38.481 38.460 -0.340 0.000 1.175 145 Y HN 0.425 nan 8.280 nan 0.000 0.525 146 F N 2.782 122.323 119.950 -0.681 0.000 2.613 146 F HA 0.395 4.923 4.527 0.001 0.000 0.314 146 F C 0.008 175.447 175.800 -0.600 0.000 1.075 146 F CA -0.979 56.650 58.000 -0.618 0.000 0.945 146 F CB 1.750 40.571 39.000 -0.298 0.000 1.310 146 F HN 0.477 nan 8.300 nan 0.000 0.467 147 S N -0.119 115.469 115.700 -0.188 0.000 2.645 147 S HA 0.284 4.754 4.470 0.000 0.000 0.266 147 S C -0.430 174.154 174.600 -0.026 0.000 1.258 147 S CA -0.629 57.444 58.200 -0.213 0.000 0.990 147 S CB 0.408 63.552 63.200 -0.092 0.000 0.967 147 S HN 0.533 nan 8.310 nan 0.000 0.556 148 H N 0.484 119.614 119.070 0.100 0.000 3.045 148 H HA 0.154 4.710 4.556 0.001 0.000 0.254 148 H C -0.630 174.776 175.328 0.130 0.000 1.747 148 H CA -0.793 55.326 56.048 0.118 0.000 1.444 148 H CB -1.061 28.753 29.762 0.086 0.000 1.778 148 H HN 0.709 nan 8.280 nan 0.000 0.544 149 W N 4.402 125.739 121.300 0.062 0.000 2.397 149 W HA -0.019 4.641 4.660 0.000 0.000 0.327 149 W C 0.302 176.832 176.519 0.017 0.000 1.421 149 W CA 0.013 57.359 57.345 0.002 0.000 1.288 149 W CB 0.181 29.595 29.460 -0.077 0.000 1.312 149 W HN 0.532 nan 8.180 nan 0.000 0.559 150 N N 4.993 123.365 118.700 -0.547 0.000 2.714 150 N HA -0.320 4.420 4.740 0.000 0.000 0.250 150 N C 0.012 175.386 175.510 -0.226 0.000 1.117 150 N CA 1.617 54.333 53.050 -0.557 0.000 0.719 150 N CB -1.665 36.268 38.487 -0.924 0.000 1.081 150 N HN 0.782 nan 8.380 nan 0.000 0.557 151 N N -2.027 116.623 118.700 -0.083 0.000 2.741 151 N HA -0.218 4.522 4.740 0.000 0.000 0.251 151 N C -0.176 175.318 175.510 -0.027 0.000 1.112 151 N CA 1.289 54.324 53.050 -0.024 0.000 0.750 151 N CB -0.748 37.705 38.487 -0.056 0.000 1.119 151 N HN 0.600 nan 8.380 nan 0.000 0.561 152 R N -0.058 120.459 120.500 0.028 0.000 2.674 152 R HA 0.702 5.042 4.340 0.000 0.000 0.266 152 R C 0.002 176.374 176.300 0.119 0.000 1.016 152 R CA -0.701 55.433 56.100 0.056 0.000 1.062 152 R CB 1.502 31.866 30.300 0.107 0.000 1.142 152 R HN -0.141 nan 8.270 nan 0.000 0.517 153 V N 2.210 122.183 119.914 0.097 0.000 2.487 153 V HA 0.239 4.360 4.120 0.000 0.000 0.298 153 V C -0.745 175.478 176.094 0.215 0.000 1.028 153 V CA -0.777 61.630 62.300 0.178 0.000 0.860 153 V CB 1.456 33.303 31.823 0.040 0.000 0.991 153 V HN 0.535 nan 8.190 nan 0.000 0.427 154 F N 5.874 125.937 119.950 0.188 0.000 2.506 154 F HA 0.395 4.922 4.527 0.000 0.000 0.371 154 F C 0.926 176.824 175.800 0.163 0.000 1.078 154 F CA 0.089 58.187 58.000 0.163 0.000 1.195 154 F CB 1.281 40.451 39.000 0.284 0.000 1.099 154 F HN 0.347 nan 8.300 nan 0.000 0.548 155 V N 3.063 122.622 119.914 -0.592 0.000 3.432 155 V HA 0.390 4.511 4.120 0.000 0.000 0.298 155 V C 0.912 176.679 176.094 -0.546 0.000 1.464 155 V CA 0.042 62.111 62.300 -0.385 0.000 1.046 155 V CB -0.291 31.418 31.823 -0.190 0.000 0.887 155 V HN 1.233 nan 8.190 nan 0.000 0.441 156 G N 1.563 109.643 108.800 -1.199 0.000 2.247 156 G HA2 -0.117 3.844 3.960 0.000 0.000 0.265 156 G HA3 -0.117 3.844 3.960 0.000 0.000 0.265 156 G C 1.028 175.787 174.900 -0.236 0.000 0.861 156 G CA 0.821 45.541 45.100 -0.632 0.000 1.289 156 G HN 1.391 nan 8.290 nan 0.000 0.403 157 A N 1.420 124.117 122.820 -0.204 0.000 1.865 157 A HA -0.002 4.318 4.320 0.000 0.000 0.217 157 A C 2.679 180.217 177.584 -0.075 0.000 1.191 157 A CA 2.779 54.738 52.037 -0.130 0.000 0.623 157 A CB -0.642 18.298 19.000 -0.099 0.000 0.826 157 A HN 1.664 nan 8.150 nan 0.000 0.444 158 T N -3.565 110.983 114.554 -0.009 0.000 3.067 158 T HA 0.069 4.419 4.350 0.000 0.000 0.257 158 T C 0.370 175.115 174.700 0.075 0.000 1.105 158 T CA 1.034 63.154 62.100 0.035 0.000 1.104 158 T CB -0.035 68.881 68.868 0.080 0.000 0.925 158 T HN 0.282 nan 8.240 nan 0.000 0.498 159 D N 0.878 121.345 120.400 0.111 0.000 2.456 159 D HA 0.393 5.033 4.640 0.000 0.000 0.287 159 D C -0.812 175.580 176.300 0.153 0.000 1.186 159 D CA -0.520 53.616 54.000 0.227 0.000 0.916 159 D CB 0.327 41.371 40.800 0.406 0.000 1.029 159 D HN 0.082 nan 8.370 nan 0.000 0.498 160 S N 1.016 116.631 115.700 -0.142 0.000 2.526 160 S HA 0.387 4.857 4.470 0.000 0.000 0.220 160 S C 1.159 175.698 174.600 -0.103 0.000 1.159 160 S CA -0.087 58.034 58.200 -0.131 0.000 1.196 160 S CB 0.924 63.984 63.200 -0.233 0.000 1.225 160 S HN 0.464 nan 8.310 nan 0.000 0.432 161 A N 0.848 123.617 122.820 -0.084 0.000 1.877 161 A HA -0.031 4.289 4.320 0.000 0.000 0.216 161 A C 2.029 179.562 177.584 -0.084 0.000 1.186 161 A CA 1.732 53.722 52.037 -0.079 0.000 0.620 161 A CB -0.674 18.255 19.000 -0.118 0.000 0.822 161 A HN 0.452 nan 8.150 nan 0.000 0.443 162 V N 0.449 120.301 119.914 -0.104 0.000 2.255 162 V HA -0.181 3.939 4.120 0.000 0.000 0.247 162 V C -0.038 176.029 176.094 -0.046 0.000 1.051 162 V CA 2.605 64.838 62.300 -0.112 0.000 1.018 162 V CB -1.602 30.160 31.823 -0.102 0.000 0.641 162 V HN 0.353 nan 8.190 nan 0.000 0.445 163 P HA -0.152 nan 4.420 nan 0.000 0.216 163 P C 1.806 179.117 177.300 0.017 0.000 1.150 163 P CA 1.721 64.821 63.100 0.001 0.000 0.843 163 P CB -0.200 31.509 31.700 0.014 0.000 0.787 164 C N -0.829 118.506 119.300 0.058 0.000 2.436 164 C HA -0.068 4.392 4.460 0.000 0.000 0.277 164 C C 2.894 177.963 174.990 0.132 0.000 1.241 164 C CA 1.329 60.460 59.018 0.188 0.000 1.721 164 C CB -1.763 26.088 27.740 0.186 0.000 2.043 164 C HN 0.232 nan 8.230 nan 0.000 0.472 165 A N 0.208 123.048 122.820 0.033 0.000 1.902 165 A HA -0.210 4.110 4.320 0.000 0.000 0.217 165 A C 2.124 179.714 177.584 0.010 0.000 1.181 165 A CA 2.004 54.041 52.037 0.001 0.000 0.623 165 A CB -0.608 18.345 19.000 -0.078 0.000 0.818 165 A HN 0.630 nan 8.150 nan 0.000 0.443 166 M N -1.423 118.180 119.600 0.005 0.000 2.108 166 M HA -0.183 4.297 4.480 0.000 0.000 0.261 166 M C 2.408 178.717 176.300 0.015 0.000 1.066 166 M CA 1.904 57.212 55.300 0.014 0.000 1.107 166 M CB -0.475 32.130 32.600 0.007 0.000 1.356 166 M HN 0.414 nan 8.290 nan 0.000 0.406 167 M N -0.093 119.513 119.600 0.011 0.000 2.132 167 M HA -0.173 4.307 4.480 0.000 0.000 0.263 167 M C 2.078 178.387 176.300 0.016 0.000 1.065 167 M CA 1.508 56.801 55.300 -0.010 0.000 1.122 167 M CB -0.352 32.193 32.600 -0.092 0.000 1.365 167 M HN 0.257 nan 8.290 nan 0.000 0.411 168 L N -0.434 120.812 121.223 0.039 0.000 2.056 168 L HA -0.200 4.140 4.340 0.000 0.000 0.207 168 L C 2.509 179.364 176.870 -0.025 0.000 1.078 168 L CA 1.127 55.947 54.840 -0.033 0.000 0.749 168 L CB -0.641 41.376 42.059 -0.071 0.000 0.901 168 L HN 0.276 nan 8.230 nan 0.000 0.433 169 E N 0.902 121.106 120.200 0.008 0.000 2.106 169 E HA -0.239 4.111 4.350 0.000 0.000 0.192 169 E C 2.107 178.733 176.600 0.043 0.000 0.984 169 E CA 1.186 57.603 56.400 0.028 0.000 0.806 169 E CB -0.305 29.422 29.700 0.045 0.000 0.750 169 E HN 0.410 nan 8.360 nan 0.000 0.458 170 L N -0.295 120.955 121.223 0.045 0.000 2.046 170 L HA -0.076 4.264 4.340 0.000 0.000 0.208 170 L C 2.286 179.215 176.870 0.099 0.000 1.077 170 L CA 1.752 56.634 54.840 0.070 0.000 0.747 170 L CB -0.490 41.608 42.059 0.065 0.000 0.896 170 L HN 0.241 nan 8.230 nan 0.000 0.432 171 A N -0.182 122.686 122.820 0.080 0.000 1.933 171 A HA -0.238 4.082 4.320 0.000 0.000 0.218 171 A C 2.479 180.142 177.584 0.132 0.000 1.175 171 A CA 1.760 53.882 52.037 0.141 0.000 0.628 171 A CB -0.619 18.333 19.000 -0.081 0.000 0.814 171 A HN 0.532 nan 8.150 nan 0.000 0.444 172 R N -0.541 119.995 120.500 0.060 0.000 2.062 172 R HA 0.004 4.345 4.340 0.000 0.000 0.226 172 R C 2.327 178.670 176.300 0.072 0.000 1.125 172 R CA 1.245 57.379 56.100 0.056 0.000 0.966 172 R CB -0.376 29.938 30.300 0.024 0.000 0.861 172 R HN 0.408 nan 8.270 nan 0.000 0.433 173 A N 0.956 123.818 122.820 0.070 0.000 1.972 173 A HA -0.065 4.255 4.320 0.000 0.000 0.219 173 A C 1.897 179.527 177.584 0.078 0.000 1.169 173 A CA 1.050 53.129 52.037 0.070 0.000 0.635 173 A CB -0.218 18.824 19.000 0.069 0.000 0.810 173 A HN 0.355 nan 8.150 nan 0.000 0.446 174 L N -0.811 120.471 121.223 0.097 0.000 2.667 174 L HA 0.079 4.420 4.340 0.000 0.000 0.232 174 L C 1.570 178.503 176.870 0.105 0.000 1.138 174 L CA 0.232 55.130 54.840 0.097 0.000 0.921 174 L CB -0.150 41.974 42.059 0.109 0.000 1.180 174 L HN 0.279 nan 8.230 nan 0.000 0.487 175 D N 1.690 122.162 120.400 0.120 0.000 2.160 175 D HA -0.302 4.338 4.640 0.000 0.000 0.189 175 D C 2.117 178.465 176.300 0.079 0.000 1.003 175 D CA 1.787 55.865 54.000 0.131 0.000 0.846 175 D CB 0.224 41.097 40.800 0.121 0.000 0.949 175 D HN 0.160 nan 8.370 nan 0.000 0.446 176 K N 0.013 120.449 120.400 0.059 0.000 2.032 176 K HA -0.202 4.118 4.320 0.000 0.000 0.209 176 K C 2.134 178.750 176.600 0.027 0.000 1.048 176 K CA 1.484 57.794 56.287 0.038 0.000 0.927 176 K CB -0.011 32.510 32.500 0.034 0.000 0.712 176 K HN 0.081 nan 8.250 nan 0.000 0.441 177 K N 0.376 120.796 120.400 0.034 0.000 2.148 177 K HA -0.068 4.252 4.320 0.000 0.000 0.204 177 K C 2.076 178.681 176.600 0.007 0.000 1.050 177 K CA 1.078 57.380 56.287 0.025 0.000 0.942 177 K CB -0.031 32.492 32.500 0.037 0.000 0.724 177 K HN 0.174 nan 8.250 nan 0.000 0.446 178 L N 0.732 121.959 121.223 0.006 0.000 2.217 178 L HA -0.120 4.220 4.340 0.000 0.000 0.211 178 L C 2.202 179.016 176.870 -0.094 0.000 1.107 178 L CA 0.169 54.978 54.840 -0.052 0.000 0.783 178 L CB -0.289 41.739 42.059 -0.052 0.000 0.919 178 L HN 0.158 nan 8.230 nan 0.000 0.442 179 L N 0.079 121.272 121.223 -0.049 0.000 2.191 179 L HA -0.186 4.154 4.340 0.000 0.000 0.212 179 L C 2.654 179.493 176.870 -0.051 0.000 1.103 179 L CA 1.958 56.768 54.840 -0.051 0.000 0.769 179 L CB -0.510 41.541 42.059 -0.013 0.000 0.908 179 L HN 0.336 nan 8.230 nan 0.000 0.438 180 S N -1.409 114.267 115.700 -0.039 0.000 2.481 180 S HA -0.027 4.443 4.470 0.000 0.000 0.231 180 S C 1.123 175.694 174.600 -0.048 0.000 0.996 180 S CA -0.022 58.159 58.200 -0.033 0.000 0.942 180 S CB -0.838 62.352 63.200 -0.017 0.000 0.768 180 S HN 0.395 nan 8.310 nan 0.000 0.520 191 L N 0.091 121.184 121.223 -0.216 0.000 2.476 191 L HA 0.857 5.197 4.340 0.000 0.000 0.269 191 L C -1.161 175.560 176.870 -0.248 0.000 0.965 191 L CA -0.060 54.630 54.840 -0.249 0.000 0.845 191 L CB 1.756 43.699 42.059 -0.193 0.000 1.259 191 L HN -0.012 nan 8.230 nan 0.000 0.403 192 S N 3.316 118.800 115.700 -0.360 0.000 2.971 192 S HA 0.811 5.281 4.470 0.000 0.000 0.320 192 S C -1.659 172.960 174.600 0.033 0.000 1.111 192 S CA -0.499 57.596 58.200 -0.175 0.000 0.870 192 S CB 1.030 64.132 63.200 -0.164 0.000 1.331 192 S HN 0.729 nan 8.310 nan 0.000 0.635 193 L N 2.068 123.350 121.223 0.099 0.000 2.346 193 L HA 0.700 5.040 4.340 0.000 0.000 0.274 193 L C -0.789 176.150 176.870 0.115 0.000 1.007 193 L CA -0.043 54.851 54.840 0.090 0.000 0.818 193 L CB 1.663 43.733 42.059 0.017 0.000 1.284 193 L HN 0.754 nan 8.230 nan 0.000 0.424 194 Q N 3.863 123.714 119.800 0.085 0.000 2.331 194 Q HA 0.646 4.987 4.340 0.000 0.000 0.272 194 Q C -2.135 173.872 176.000 0.011 0.000 1.062 194 Q CA -0.643 55.178 55.803 0.030 0.000 0.806 194 Q CB 1.887 30.508 28.738 -0.194 0.000 1.312 194 Q HN 0.744 nan 8.270 nan 0.000 0.431 195 L N 4.688 125.922 121.223 0.019 0.000 2.346 195 L HA 0.637 4.977 4.340 0.000 0.000 0.276 195 L C -0.642 176.041 176.870 -0.313 0.000 1.006 195 L CA -0.826 53.887 54.840 -0.211 0.000 0.817 195 L CB 1.721 43.643 42.059 -0.229 0.000 1.272 195 L HN 0.603 nan 8.230 nan 0.000 0.421 196 I N 2.571 122.807 120.570 -0.557 0.000 2.466 196 I HA 0.350 4.520 4.170 0.000 0.000 0.289 196 I C -1.170 174.470 176.117 -0.795 0.000 1.026 196 I CA -0.276 60.674 61.300 -0.582 0.000 1.078 196 I CB 2.080 39.642 38.000 -0.730 0.000 1.249 196 I HN 0.378 nan 8.210 nan 0.000 0.429 197 F N 5.934 125.697 119.950 -0.312 0.000 2.325 197 F HA 0.437 4.964 4.527 0.000 0.000 0.369 197 F C -0.100 175.769 175.800 0.115 0.000 1.095 197 F CA -0.575 57.366 58.000 -0.098 0.000 1.082 197 F CB 0.589 39.504 39.000 -0.143 0.000 1.289 197 F HN 0.181 nan 8.300 nan 0.000 0.462 198 F N 1.637 121.843 119.950 0.426 0.000 2.471 198 F HA 0.195 4.722 4.527 0.000 0.000 0.353 198 F C 0.682 176.756 175.800 0.457 0.000 1.113 198 F CA -0.320 57.932 58.000 0.421 0.000 1.262 198 F CB 0.392 39.579 39.000 0.313 0.000 1.146 198 F HN 0.349 nan 8.300 nan 0.000 0.578 199 D N 0.332 121.093 120.400 0.602 0.000 2.326 199 D HA 0.419 5.060 4.640 0.000 0.000 0.248 199 D C 0.690 177.206 176.300 0.360 0.000 1.001 199 D CA 0.062 54.226 54.000 0.273 0.000 0.961 199 D CB 1.577 42.577 40.800 0.333 0.000 1.183 199 D HN 0.727 nan 8.370 nan 0.000 0.502 200 G N 1.965 110.953 108.800 0.313 0.000 2.321 200 G HA2 -0.309 3.651 3.960 0.000 0.000 0.287 200 G HA3 -0.309 3.651 3.960 0.000 0.000 0.287 200 G C 0.898 175.917 174.900 0.198 0.000 1.018 200 G CA 0.853 46.160 45.100 0.345 0.000 0.855 200 G HN 0.588 nan 8.290 nan 0.000 0.507 201 E N -0.062 120.199 120.200 0.101 0.000 2.072 201 E HA -0.083 4.267 4.350 0.000 0.000 0.191 201 E C 0.963 177.526 176.600 -0.061 0.000 0.985 201 E CA 0.809 57.184 56.400 -0.041 0.000 0.801 201 E CB 0.043 29.607 29.700 -0.226 0.000 0.750 201 E HN 0.665 nan 8.360 nan 0.000 0.452 202 E N 0.629 120.799 120.200 -0.051 0.000 2.383 202 E HA 0.271 4.621 4.350 0.000 0.000 0.264 202 E C -0.355 176.212 176.600 -0.055 0.000 1.050 202 E CA -0.070 56.339 56.400 0.015 0.000 0.896 202 E CB 1.148 30.808 29.700 -0.067 0.000 0.982 202 E HN 0.205 nan 8.360 nan 0.000 0.424 203 A N 2.498 125.315 122.820 -0.005 0.000 2.407 203 A HA 0.189 4.509 4.320 0.000 0.000 0.248 203 A C 0.490 178.089 177.584 0.025 0.000 1.082 203 A CA -0.151 51.880 52.037 -0.009 0.000 0.785 203 A CB 0.097 19.120 19.000 0.039 0.000 1.020 203 A HN 0.708 nan 8.150 nan 0.000 0.489 204 F N 0.400 120.447 119.950 0.160 0.000 2.270 204 F HA 0.028 4.555 4.527 0.001 0.000 0.295 204 F C 1.680 177.575 175.800 0.159 0.000 1.087 204 F CA 1.479 59.578 58.000 0.165 0.000 1.365 204 F CB 0.312 39.384 39.000 0.119 0.000 1.056 204 F HN 0.545 nan 8.300 nan 0.000 0.506 205 L N -2.492 118.877 121.223 0.243 0.000 2.663 205 L HA 0.329 4.669 4.340 0.000 0.000 0.218 205 L C -0.463 176.573 176.870 0.277 0.000 1.043 205 L CA 0.962 55.914 54.840 0.186 0.000 0.876 205 L CB 0.446 42.493 42.059 -0.021 0.000 1.263 205 L HN -0.102 nan 8.230 nan 0.000 0.486 206 H N -0.839 118.273 119.070 0.071 0.000 3.137 206 H HA 0.067 4.623 4.556 0.000 0.000 0.336 206 H C -1.647 173.765 175.328 0.139 0.000 1.055 206 H CA -0.832 55.283 56.048 0.111 0.000 1.349 206 H CB 1.139 30.951 29.762 0.084 0.000 1.939 206 H HN 0.124 nan 8.280 nan 0.000 0.487 207 W N 4.709 125.980 121.300 -0.049 0.000 2.343 207 W HA 0.136 4.797 4.660 0.001 0.000 0.337 207 W C -0.598 175.923 176.519 0.003 0.000 1.320 207 W CA 1.331 58.664 57.345 -0.020 0.000 1.290 207 W CB 0.532 29.984 29.460 -0.013 0.000 1.206 207 W HN 0.663 nan 8.180 nan 0.000 0.565 208 S N 3.956 119.505 115.700 -0.253 0.000 2.645 208 S HA 0.253 4.724 4.470 0.000 0.000 0.268 208 S C -2.330 172.090 174.600 -0.300 0.000 1.110 208 S CA -1.175 56.963 58.200 -0.103 0.000 0.823 208 S CB 2.021 65.215 63.200 -0.011 0.000 1.091 208 S HN 0.171 nan 8.310 nan 0.000 0.466 209 P HA -0.134 nan 4.420 nan 0.000 0.216 209 P C 0.972 178.102 177.300 -0.284 0.000 1.154 209 P CA 1.572 64.552 63.100 -0.199 0.000 0.865 209 P CB 0.042 31.679 31.700 -0.105 0.000 0.789 210 Q N -1.736 117.922 119.800 -0.237 0.000 2.319 210 Q HA 0.058 4.399 4.340 0.000 0.000 0.202 210 Q C -0.002 175.797 176.000 -0.335 0.000 0.896 210 Q CA 0.611 56.269 55.803 -0.242 0.000 0.942 210 Q CB 0.037 28.708 28.738 -0.111 0.000 1.083 210 Q HN 0.239 nan 8.270 nan 0.000 0.510 211 D N 0.888 121.043 120.400 -0.407 0.000 2.443 211 D HA 0.281 4.922 4.640 0.000 0.000 0.281 211 D C -1.178 174.727 176.300 -0.659 0.000 1.210 211 D CA -0.159 53.618 54.000 -0.372 0.000 0.875 211 D CB 0.091 40.843 40.800 -0.081 0.000 1.125 211 D HN 0.066 nan 8.370 nan 0.000 0.503 212 S N 0.670 115.729 115.700 -1.068 0.000 2.732 212 S HA 0.113 4.584 4.470 0.000 0.000 0.276 212 S C -0.066 173.964 174.600 -0.950 0.000 0.917 212 S CA -0.713 56.833 58.200 -1.090 0.000 0.985 212 S CB -0.393 61.595 63.200 -2.019 0.000 1.244 212 S HN 0.430 nan 8.310 nan 0.000 0.458 213 L N 0.096 120.949 121.223 -0.616 0.000 3.858 213 L HA -0.300 4.040 4.340 0.000 0.000 0.425 213 L C 1.151 177.823 176.870 -0.331 0.000 1.177 213 L CA 0.939 55.554 54.840 -0.376 0.000 0.943 213 L CB -2.420 39.432 42.059 -0.344 0.000 1.861 213 L HN 0.802 nan 8.230 nan 0.000 0.985 214 Y N 0.479 120.614 120.300 -0.276 0.000 2.081 214 Y HA -0.249 4.301 4.550 0.000 0.000 0.280 214 Y C 2.484 178.319 175.900 -0.108 0.000 1.163 214 Y CA 2.213 60.123 58.100 -0.315 0.000 1.135 214 Y CB -0.618 37.340 38.460 -0.838 0.000 0.970 214 Y HN 0.376 nan 8.280 nan 0.000 0.498 215 G N -0.891 108.049 108.800 0.234 0.000 2.404 215 G HA2 -0.262 3.699 3.960 0.000 0.000 0.215 215 G HA3 -0.262 3.699 3.960 0.000 0.000 0.215 215 G C 1.840 176.867 174.900 0.210 0.000 1.174 215 G CA 1.384 46.736 45.100 0.419 0.000 0.780 215 G HN 0.489 nan 8.290 nan 0.000 0.537 216 S N 0.395 116.040 115.700 -0.092 0.000 2.387 216 S HA 0.006 4.477 4.470 0.000 0.000 0.226 216 S C 2.224 176.700 174.600 -0.206 0.000 1.026 216 S CA 0.864 58.902 58.200 -0.269 0.000 0.972 216 S CB -0.274 62.492 63.200 -0.723 0.000 0.814 216 S HN 0.393 nan 8.310 nan 0.000 0.477 217 R N 0.334 120.690 120.500 -0.240 0.000 2.081 217 R HA -0.081 4.259 4.340 0.000 0.000 0.235 217 R C 2.597 178.720 176.300 -0.295 0.000 1.131 217 R CA 1.536 57.465 56.100 -0.285 0.000 0.960 217 R CB -0.614 29.529 30.300 -0.262 0.000 0.856 217 R HN 0.644 nan 8.270 nan 0.000 0.436 218 H N 0.703 119.530 119.070 -0.404 0.000 2.357 218 H HA -0.090 4.466 4.556 0.000 0.000 0.301 218 H C 1.935 177.044 175.328 -0.365 0.000 1.082 218 H CA 1.320 57.045 56.048 -0.537 0.000 1.342 218 H CB 0.102 29.112 29.762 -1.255 0.000 1.389 218 H HN 0.108 nan 8.280 nan 0.000 0.511 219 L N 1.189 122.332 121.223 -0.133 0.000 2.109 219 L HA 0.066 4.406 4.340 0.000 0.000 0.207 219 L C 2.690 179.463 176.870 -0.161 0.000 1.086 219 L CA 1.764 56.606 54.840 0.003 0.000 0.760 219 L CB -1.041 41.276 42.059 0.429 0.000 0.910 219 L HN 0.313 nan 8.230 nan 0.000 0.437 220 A N -0.510 122.029 122.820 -0.468 0.000 1.933 220 A HA -0.063 4.257 4.320 0.000 0.000 0.218 220 A C 2.421 179.712 177.584 -0.489 0.000 1.175 220 A CA 1.608 53.113 52.037 -0.887 0.000 0.628 220 A CB -1.015 17.082 19.000 -1.505 0.000 0.814 220 A HN 0.520 nan 8.150 nan 0.000 0.444 221 A N -0.265 122.301 122.820 -0.425 0.000 1.929 221 A HA -0.102 4.218 4.320 0.000 0.000 0.216 221 A C 2.108 179.518 177.584 -0.290 0.000 1.176 221 A CA 1.856 53.696 52.037 -0.329 0.000 0.628 221 A CB -0.373 18.438 19.000 -0.314 0.000 0.816 221 A HN 0.562 nan 8.150 nan 0.000 0.444 222 K N -0.768 119.423 120.400 -0.348 0.000 2.103 222 K HA -0.020 4.300 4.320 0.000 0.000 0.204 222 K C 1.968 178.476 176.600 -0.153 0.000 1.052 222 K CA 1.450 57.577 56.287 -0.268 0.000 0.945 222 K CB -0.228 32.066 32.500 -0.344 0.000 0.722 222 K HN 0.468 nan 8.250 nan 0.000 0.443 223 M N 0.109 119.628 119.600 -0.134 0.000 2.254 223 M HA -0.033 4.447 4.480 0.000 0.000 0.265 223 M C 2.243 178.478 176.300 -0.109 0.000 1.066 223 M CA 1.291 56.546 55.300 -0.075 0.000 1.123 223 M CB -0.058 32.540 32.600 -0.003 0.000 1.388 223 M HN 0.254 nan 8.290 nan 0.000 0.425 224 A N 0.106 122.828 122.820 -0.163 0.000 2.015 224 A HA -0.099 4.221 4.320 0.000 0.000 0.219 224 A C 2.087 179.585 177.584 -0.143 0.000 1.163 224 A CA 1.814 53.739 52.037 -0.186 0.000 0.646 224 A CB -0.574 18.309 19.000 -0.196 0.000 0.806 224 A HN 0.553 nan 8.150 nan 0.000 0.448 225 S N -1.701 113.930 115.700 -0.114 0.000 2.568 225 S HA 0.227 4.697 4.470 0.000 0.000 0.232 225 S C 0.146 174.722 174.600 -0.041 0.000 0.975 225 S CA -0.046 58.109 58.200 -0.075 0.000 0.949 225 S CB -0.152 63.000 63.200 -0.080 0.000 0.829 225 S HN 0.171 nan 8.310 nan 0.000 0.479 226 T N 4.858 119.393 114.554 -0.031 0.000 2.770 226 T HA 0.486 4.837 4.350 0.000 0.000 0.283 226 T C -2.944 171.793 174.700 0.061 0.000 0.988 226 T CA -1.507 60.600 62.100 0.012 0.000 0.957 226 T CB 1.469 70.344 68.868 0.012 0.000 0.930 226 T HN 0.072 nan 8.240 nan 0.000 0.443 227 P HA 0.225 nan 4.420 nan 0.000 0.268 227 P C -0.832 176.591 177.300 0.204 0.000 1.204 227 P CA 0.053 63.227 63.100 0.124 0.000 0.768 227 P CB 0.316 32.070 31.700 0.089 0.000 0.842 228 H N 2.940 122.094 119.070 0.139 0.000 3.042 228 H HA 0.368 4.925 4.556 0.000 0.000 0.345 228 H C -2.765 172.712 175.328 0.248 0.000 1.052 228 H CA -1.894 54.241 56.048 0.145 0.000 1.311 228 H CB 1.569 31.419 29.762 0.147 0.000 1.810 228 H HN 0.214 nan 8.280 nan 0.000 0.505 229 P HA 0.184 nan 4.420 nan 0.000 0.275 229 P C -2.598 174.601 177.300 -0.168 0.000 1.266 229 P CA -1.631 61.073 63.100 -0.660 0.000 0.793 229 P CB -0.099 31.241 31.700 -0.600 0.000 1.074 230 P HA 0.033 nan 4.420 nan 0.000 0.261 230 P C 1.003 178.297 177.300 -0.010 0.000 1.183 230 P CA 1.755 64.849 63.100 -0.010 0.000 0.761 230 P CB -0.472 31.226 31.700 -0.004 0.000 0.785 231 G N 2.078 110.889 108.800 0.018 0.000 2.213 231 G HA2 -0.183 3.778 3.960 0.000 0.000 0.236 231 G HA3 -0.183 3.778 3.960 0.000 0.000 0.236 231 G C 0.472 175.396 174.900 0.039 0.000 0.991 231 G CA -0.060 45.053 45.100 0.022 0.000 0.629 231 G HN 0.835 nan 8.290 nan 0.000 0.517 232 A N 0.021 122.875 122.820 0.057 0.000 2.483 232 A HA 0.653 4.973 4.320 0.000 0.000 0.238 232 A C 1.288 178.922 177.584 0.084 0.000 1.070 232 A CA 1.204 53.298 52.037 0.095 0.000 0.770 232 A CB 0.186 19.282 19.000 0.161 0.000 1.008 232 A HN 0.522 nan 8.150 nan 0.000 0.497 233 R N 1.405 121.952 120.500 0.079 0.000 2.206 233 R HA 0.138 4.478 4.340 0.000 0.000 0.198 233 R C 1.287 177.626 176.300 0.064 0.000 0.986 233 R CA 0.867 57.003 56.100 0.060 0.000 1.029 233 R CB 0.472 30.798 30.300 0.044 0.000 0.966 233 R HN 0.759 nan 8.270 nan 0.000 0.487 234 G N 0.616 109.464 108.800 0.080 0.000 4.008 234 G HA2 0.037 3.997 3.960 0.000 0.000 0.278 234 G HA3 0.037 3.997 3.960 0.000 0.000 0.278 234 G C -0.190 174.788 174.900 0.130 0.000 1.021 234 G CA -0.123 45.024 45.100 0.078 0.000 0.833 234 G HN 0.199 nan 8.290 nan 0.000 0.454 235 T N -1.038 113.632 114.554 0.194 0.000 2.863 235 T HA 0.714 5.065 4.350 0.000 0.000 0.285 235 T C -0.018 174.883 174.700 0.334 0.000 1.009 235 T CA -0.260 62.049 62.100 0.347 0.000 0.989 235 T CB 2.138 71.193 68.868 0.311 0.000 1.004 235 T HN 0.385 nan 8.240 nan 0.000 0.455 236 S N 2.009 117.854 115.700 0.242 0.000 2.739 236 S HA 0.364 4.834 4.470 0.000 0.000 0.306 236 S C 1.074 175.782 174.600 0.180 0.000 1.115 236 S CA -1.029 57.210 58.200 0.066 0.000 0.985 236 S CB 1.454 64.525 63.200 -0.216 0.000 1.133 236 S HN 0.762 nan 8.310 nan 0.000 0.541 237 Q N -0.341 119.521 119.800 0.104 0.000 2.170 237 Q HA -0.048 4.292 4.340 0.000 0.000 0.203 237 Q C 1.853 177.865 176.000 0.021 0.000 0.976 237 Q CA 1.145 56.941 55.803 -0.013 0.000 0.858 237 Q CB -0.473 28.197 28.738 -0.114 0.000 0.907 237 Q HN 0.721 nan 8.270 nan 0.000 0.433 238 L N -0.211 120.993 121.223 -0.032 0.000 2.141 238 L HA -0.179 4.161 4.340 0.000 0.000 0.209 238 L C 1.715 178.637 176.870 0.086 0.000 1.094 238 L CA 1.314 56.154 54.840 0.000 0.000 0.763 238 L CB -0.034 41.962 42.059 -0.106 0.000 0.908 238 L HN 0.277 nan 8.230 nan 0.000 0.437 239 H N -1.787 117.374 119.070 0.151 0.000 2.524 239 H HA 0.000 4.556 4.556 0.000 0.000 0.282 239 H C 1.973 177.479 175.328 0.296 0.000 1.016 239 H CA 0.456 56.578 56.048 0.123 0.000 1.270 239 H CB 0.077 29.839 29.762 -0.000 0.000 1.394 239 H HN 0.467 nan 8.280 nan 0.000 0.568 240 G N 0.077 109.192 108.800 0.524 0.000 2.813 240 G HA2 -0.016 3.945 3.960 0.000 0.000 0.209 240 G HA3 -0.016 3.945 3.960 0.000 0.000 0.209 240 G C 0.442 175.518 174.900 0.293 0.000 1.150 240 G CA -0.256 45.173 45.100 0.549 0.000 0.785 240 G HN 0.197 nan 8.290 nan 0.000 0.535 241 M N 1.446 121.169 119.600 0.205 0.000 2.264 241 M HA 0.211 4.691 4.480 0.000 0.000 0.340 241 M C 0.451 176.808 176.300 0.096 0.000 1.420 241 M CA -0.343 55.025 55.300 0.113 0.000 1.254 241 M CB 1.191 33.839 32.600 0.081 0.000 1.575 241 M HN -0.082 nan 8.290 nan 0.000 0.452 242 D N 1.960 122.400 120.400 0.067 0.000 2.104 242 D HA -0.025 4.616 4.640 0.000 0.000 0.194 242 D C -0.181 176.125 176.300 0.010 0.000 0.994 242 D CA 1.452 55.488 54.000 0.060 0.000 0.830 242 D CB 0.324 41.148 40.800 0.041 0.000 0.959 242 D HN 0.382 nan 8.370 nan 0.000 0.452 243 L N -0.949 120.215 121.223 -0.099 0.000 2.591 243 L HA 0.371 4.711 4.340 0.000 0.000 0.257 243 L C -2.251 174.525 176.870 -0.157 0.000 0.935 243 L CA -0.905 53.861 54.840 -0.124 0.000 0.873 243 L CB 1.648 43.560 42.059 -0.244 0.000 1.397 243 L HN -0.159 nan 8.230 nan 0.000 0.414 244 L N 5.481 126.634 121.223 -0.117 0.000 2.277 244 L HA 0.646 4.987 4.340 0.000 0.000 0.284 244 L C -1.157 175.638 176.870 -0.124 0.000 1.028 244 L CA -0.218 54.531 54.840 -0.152 0.000 0.835 244 L CB 1.361 43.311 42.059 -0.181 0.000 1.215 244 L HN 0.395 nan 8.230 nan 0.000 0.425 245 V N 6.546 126.369 119.914 -0.152 0.000 2.320 245 V HA 0.274 4.394 4.120 0.000 0.000 0.265 245 V C -0.080 175.948 176.094 -0.109 0.000 1.048 245 V CA -0.469 61.746 62.300 -0.142 0.000 0.865 245 V CB 0.900 32.596 31.823 -0.211 0.000 1.043 245 V HN 0.610 nan 8.190 nan 0.000 0.474 246 L N 7.178 128.371 121.223 -0.049 0.000 2.257 246 L HA 0.590 4.930 4.340 0.000 0.000 0.290 246 L C -0.576 176.340 176.870 0.076 0.000 1.044 246 L CA 0.028 54.872 54.840 0.005 0.000 0.810 246 L CB 1.075 43.118 42.059 -0.026 0.000 1.193 246 L HN 0.426 nan 8.230 nan 0.000 0.425 247 L N 5.389 126.637 121.223 0.042 0.000 2.289 247 L HA 0.647 4.987 4.340 0.000 0.000 0.285 247 L C -0.366 176.577 176.870 0.122 0.000 1.049 247 L CA 0.050 54.922 54.840 0.054 0.000 0.804 247 L CB 1.341 43.397 42.059 -0.005 0.000 1.195 247 L HN 0.573 nan 8.230 nan 0.000 0.428 248 D N 2.536 123.023 120.400 0.145 0.000 2.803 248 D HA 0.401 5.041 4.640 0.000 0.000 0.218 248 D C -0.231 176.136 176.300 0.111 0.000 1.245 248 D CA -0.476 53.621 54.000 0.163 0.000 0.821 248 D CB 1.533 42.462 40.800 0.216 0.000 1.626 248 D HN 0.418 nan 8.370 nan 0.000 0.487 249 L N 1.938 123.224 121.223 0.106 0.000 3.634 249 L HA -0.224 4.116 4.340 0.000 0.000 0.423 249 L C -0.306 176.609 176.870 0.075 0.000 1.253 249 L CA 0.550 55.431 54.840 0.069 0.000 0.885 249 L CB -1.763 40.245 42.059 -0.086 0.000 1.789 249 L HN 0.404 nan 8.230 nan 0.000 0.904 250 I N -0.430 120.195 120.570 0.092 0.000 2.460 250 I HA 0.602 4.773 4.170 0.000 0.000 0.298 250 I C 1.213 177.359 176.117 0.047 0.000 0.989 250 I CA 0.556 61.914 61.300 0.096 0.000 1.173 250 I CB 1.663 39.741 38.000 0.129 0.000 1.338 250 I HN 0.279 nan 8.210 nan 0.000 0.456 251 G N 3.818 112.639 108.800 0.035 0.000 2.738 251 G HA2 -0.037 3.923 3.960 0.000 0.000 0.195 251 G HA3 -0.037 3.923 3.960 0.000 0.000 0.195 251 G C 0.121 175.052 174.900 0.052 0.000 1.001 251 G CA -0.005 45.117 45.100 0.035 0.000 0.759 251 G HN 0.837 nan 8.290 nan 0.000 0.494 252 A N 1.603 124.443 122.820 0.034 0.000 2.304 252 A HA 0.800 5.121 4.320 0.000 0.000 0.271 252 A C -1.843 175.749 177.584 0.013 0.000 1.091 252 A CA -0.995 51.065 52.037 0.039 0.000 0.812 252 A CB 0.541 19.566 19.000 0.040 0.000 1.056 252 A HN 0.182 nan 8.150 nan 0.000 0.489 253 P HA 0.127 nan 4.420 nan 0.000 0.276 253 P C -0.798 176.518 177.300 0.026 0.000 1.244 253 P CA -0.293 62.832 63.100 0.042 0.000 0.801 253 P CB 0.381 32.116 31.700 0.059 0.000 1.006 254 N N -1.502 117.242 118.700 0.074 0.000 2.714 254 N HA -0.097 4.644 4.740 0.000 0.000 0.253 254 N C -1.974 173.531 175.510 -0.007 0.000 1.024 254 N CA 0.493 53.591 53.050 0.079 0.000 0.726 254 N CB -1.584 36.925 38.487 0.037 0.000 0.908 254 N HN 0.487 nan 8.380 nan 0.000 0.542 255 P HA 0.243 nan 4.420 nan 0.000 0.281 255 P C -0.254 176.839 177.300 -0.345 0.000 1.249 255 P CA -0.014 62.879 63.100 -0.345 0.000 0.810 255 P CB 1.115 32.447 31.700 -0.614 0.000 1.008 256 T N -0.930 113.378 114.554 -0.410 0.000 2.906 256 T HA 0.529 4.879 4.350 0.000 0.000 0.302 256 T C -0.674 173.871 174.700 -0.258 0.000 1.002 256 T CA -0.584 61.395 62.100 -0.203 0.000 0.988 256 T CB -0.313 68.565 68.868 0.017 0.000 0.972 256 T HN 0.041 nan 8.240 nan 0.000 0.447 257 F N 5.411 125.399 119.950 0.064 0.000 2.391 257 F HA 0.476 5.004 4.527 0.000 0.000 0.359 257 F C -1.816 174.071 175.800 0.145 0.000 1.122 257 F CA -2.349 55.736 58.000 0.143 0.000 1.120 257 F CB 1.337 40.506 39.000 0.281 0.000 1.142 257 F HN 0.377 nan 8.300 nan 0.000 0.483 258 P HA 0.091 nan 4.420 nan 0.000 0.281 258 P C -1.113 175.623 177.300 -0.940 0.000 1.264 258 P CA -0.720 61.870 63.100 -0.850 0.000 0.824 258 P CB 1.226 32.067 31.700 -1.431 0.000 1.092 259 N N 1.007 118.956 118.700 -1.253 0.000 2.521 259 N HA 0.140 4.880 4.740 0.000 0.000 0.236 259 N C 0.476 175.540 175.510 -0.744 0.000 1.067 259 N CA -0.402 51.877 53.050 -1.285 0.000 0.939 259 N CB -0.195 37.419 38.487 -1.454 0.000 1.201 259 N HN 0.187 nan 8.380 nan 0.000 0.511 260 F N 2.288 121.916 119.950 -0.537 0.000 2.206 260 F HA 0.095 4.622 4.527 0.001 0.000 0.298 260 F C 0.163 175.458 175.800 -0.842 0.000 1.090 260 F CA 0.645 58.193 58.000 -0.754 0.000 1.323 260 F CB 0.099 38.392 39.000 -1.178 0.000 1.028 260 F HN 0.320 nan 8.300 nan 0.000 0.492 261 F N -0.695 119.374 119.950 0.197 0.000 2.507 261 F HA 0.390 4.917 4.527 0.001 0.000 0.325 261 F C -1.796 174.064 175.800 0.101 0.000 1.116 261 F CA -3.060 55.033 58.000 0.155 0.000 0.930 261 F CB 0.721 39.830 39.000 0.182 0.000 1.146 261 F HN -0.343 nan 8.300 nan 0.000 0.447 262 P HA -0.156 nan 4.420 nan 0.000 0.217 262 P C 1.182 178.587 177.300 0.176 0.000 1.150 262 P CA 1.351 64.546 63.100 0.159 0.000 0.832 262 P CB 0.155 31.932 31.700 0.129 0.000 0.787 263 N N -0.733 118.095 118.700 0.212 0.000 2.571 263 N HA -0.053 4.687 4.740 0.000 0.000 0.189 263 N C 0.704 176.361 175.510 0.245 0.000 1.154 263 N CA 1.173 54.334 53.050 0.185 0.000 0.907 263 N CB -0.702 37.871 38.487 0.143 0.000 0.977 263 N HN 0.179 nan 8.380 nan 0.000 0.449 264 S N -2.967 112.921 115.700 0.312 0.000 2.787 264 S HA 0.519 4.989 4.470 0.000 0.000 0.255 264 S C 1.547 176.378 174.600 0.385 0.000 1.051 264 S CA -0.015 58.434 58.200 0.415 0.000 1.124 264 S CB 0.139 63.605 63.200 0.443 0.000 1.104 264 S HN 0.313 nan 8.310 nan 0.000 0.623 265 A N 3.793 126.767 122.820 0.257 0.000 1.948 265 A HA -0.191 4.130 4.320 0.000 0.000 0.220 265 A C 2.311 180.017 177.584 0.203 0.000 1.177 265 A CA 1.780 53.938 52.037 0.202 0.000 0.636 265 A CB -0.844 18.217 19.000 0.102 0.000 0.815 265 A HN 0.773 nan 8.150 nan 0.000 0.449 266 R N -1.856 118.689 120.500 0.076 0.000 2.152 266 R HA -0.153 4.187 4.340 0.000 0.000 0.232 266 R C 1.791 178.032 176.300 -0.098 0.000 1.117 266 R CA 1.551 57.596 56.100 -0.092 0.000 0.981 266 R CB -0.559 29.566 30.300 -0.292 0.000 0.870 266 R HN 0.649 nan 8.270 nan 0.000 0.451 267 W N -0.096 121.370 121.300 0.276 0.000 2.576 267 W HA 0.113 4.774 4.660 0.000 0.000 0.270 267 W C 1.869 178.562 176.519 0.290 0.000 1.255 267 W CA -0.414 57.154 57.345 0.372 0.000 1.314 267 W CB -0.147 29.598 29.460 0.476 0.000 1.101 267 W HN 0.001 nan 8.180 nan 0.000 0.595 268 F N 1.915 122.027 119.950 0.270 0.000 2.113 268 F HA -0.174 4.354 4.527 0.000 0.000 0.297 268 F C 2.065 177.885 175.800 0.034 0.000 1.103 268 F CA 1.962 60.008 58.000 0.077 0.000 1.248 268 F CB -0.385 38.664 39.000 0.082 0.000 0.999 268 F HN -0.157 nan 8.300 nan 0.000 0.475 269 E N -0.231 120.124 120.200 0.259 0.000 2.209 269 E HA -0.217 4.134 4.350 0.000 0.000 0.196 269 E C 2.177 178.801 176.600 0.039 0.000 0.993 269 E CA 0.667 57.148 56.400 0.136 0.000 0.819 269 E CB -0.135 29.641 29.700 0.127 0.000 0.745 269 E HN 0.257 nan 8.360 nan 0.000 0.477 270 R N 0.522 121.086 120.500 0.107 0.000 2.092 270 R HA -0.042 4.298 4.340 0.000 0.000 0.231 270 R C 2.342 178.706 176.300 0.106 0.000 1.119 270 R CA 0.734 56.931 56.100 0.160 0.000 0.970 270 R CB -0.616 29.905 30.300 0.368 0.000 0.864 270 R HN 0.278 nan 8.270 nan 0.000 0.440 271 L N 0.831 122.005 121.223 -0.082 0.000 2.083 271 L HA -0.201 4.139 4.340 0.000 0.000 0.209 271 L C 2.549 179.248 176.870 -0.285 0.000 1.083 271 L CA 1.349 55.954 54.840 -0.391 0.000 0.752 271 L CB -0.398 40.900 42.059 -1.269 0.000 0.899 271 L HN 0.236 nan 8.230 nan 0.000 0.433 272 Q N -0.201 119.442 119.800 -0.262 0.000 2.020 272 Q HA -0.224 4.117 4.340 0.000 0.000 0.202 272 Q C 2.468 178.528 176.000 0.099 0.000 0.982 272 Q CA 1.693 57.504 55.803 0.014 0.000 0.838 272 Q CB -0.366 28.392 28.738 0.033 0.000 0.899 272 Q HN 0.553 nan 8.270 nan 0.000 0.423 273 A N 1.281 124.138 122.820 0.060 0.000 1.892 273 A HA -0.228 4.092 4.320 0.000 0.000 0.218 273 A C 2.097 179.760 177.584 0.131 0.000 1.188 273 A CA 1.575 53.665 52.037 0.088 0.000 0.631 273 A CB -0.869 18.165 19.000 0.056 0.000 0.822 273 A HN 0.337 nan 8.150 nan 0.000 0.447 274 I N -0.821 119.818 120.570 0.115 0.000 2.226 274 I HA -0.269 3.901 4.170 0.000 0.000 0.245 274 I C 2.620 178.821 176.117 0.142 0.000 1.100 274 I CA 1.868 63.244 61.300 0.127 0.000 1.374 274 I CB -0.413 37.672 38.000 0.141 0.000 1.057 274 I HN 0.595 nan 8.210 nan 0.000 0.413 275 E N 0.615 120.924 120.200 0.182 0.000 2.031 275 E HA -0.334 4.017 4.350 0.000 0.000 0.193 275 E C 2.212 178.885 176.600 0.122 0.000 0.994 275 E CA 1.712 58.231 56.400 0.197 0.000 0.800 275 E CB -0.148 29.773 29.700 0.368 0.000 0.752 275 E HN 0.510 nan 8.360 nan 0.000 0.447 276 H N 0.260 119.372 119.070 0.071 0.000 2.289 276 H HA -0.169 4.388 4.556 0.000 0.000 0.296 276 H C 2.054 177.404 175.328 0.037 0.000 1.091 276 H CA 2.332 58.394 56.048 0.022 0.000 1.274 276 H CB -0.067 29.706 29.762 0.019 0.000 1.364 276 H HN 0.167 nan 8.280 nan 0.000 0.490 277 E N 0.309 120.579 120.200 0.117 0.000 2.077 277 E HA -0.110 4.241 4.350 0.000 0.000 0.193 277 E C 2.334 178.948 176.600 0.024 0.000 0.989 277 E CA 1.325 57.764 56.400 0.064 0.000 0.800 277 E CB -0.423 29.336 29.700 0.099 0.000 0.746 277 E HN 0.608 nan 8.360 nan 0.000 0.452 278 L N 0.253 121.495 121.223 0.032 0.000 2.131 278 L HA -0.184 4.156 4.340 0.000 0.000 0.210 278 L C 2.715 179.572 176.870 -0.022 0.000 1.092 278 L CA 1.387 56.234 54.840 0.011 0.000 0.759 278 L CB -0.676 41.396 42.059 0.021 0.000 0.903 278 L HN 0.363 nan 8.230 nan 0.000 0.435 279 H N 0.743 119.703 119.070 -0.184 0.000 2.299 279 H HA -0.135 4.421 4.556 0.000 0.000 0.302 279 H C 1.934 177.170 175.328 -0.153 0.000 1.078 279 H CA 1.518 57.432 56.048 -0.223 0.000 1.323 279 H CB 0.170 29.759 29.762 -0.288 0.000 1.381 279 H HN 0.239 nan 8.280 nan 0.000 0.498 280 E N 0.806 121.094 120.200 0.146 0.000 2.171 280 E HA -0.126 4.224 4.350 0.000 0.000 0.197 280 E C 2.290 178.904 176.600 0.023 0.000 0.997 280 E CA 0.662 57.104 56.400 0.070 0.000 0.810 280 E CB -0.134 29.521 29.700 -0.074 0.000 0.738 280 E HN 0.533 nan 8.360 nan 0.000 0.467 281 L N -0.145 121.079 121.223 0.002 0.000 2.612 281 L HA 0.162 4.503 4.340 0.000 0.000 0.230 281 L C 1.078 177.933 176.870 -0.026 0.000 1.140 281 L CA 0.183 55.021 54.840 -0.005 0.000 0.896 281 L CB -0.265 41.797 42.059 0.004 0.000 1.065 281 L HN 0.093 nan 8.230 nan 0.000 0.447 282 G N 1.099 109.862 108.800 -0.061 0.000 2.323 282 G HA2 -0.287 3.674 3.960 0.000 0.000 0.292 282 G HA3 -0.287 3.674 3.960 0.000 0.000 0.292 282 G C 0.429 175.289 174.900 -0.067 0.000 1.040 282 G CA 0.231 45.275 45.100 -0.094 0.000 0.942 282 G HN 0.417 nan 8.290 nan 0.000 0.506 283 L N -1.393 119.793 121.223 -0.062 0.000 2.818 283 L HA 0.454 4.795 4.340 0.000 0.000 0.243 283 L C 0.213 177.065 176.870 -0.029 0.000 1.185 283 L CA -0.277 54.546 54.840 -0.029 0.000 0.988 283 L CB 0.273 42.329 42.059 -0.005 0.000 1.292 283 L HN 0.150 nan 8.230 nan 0.000 0.519 284 L N 0.071 121.251 121.223 -0.072 0.000 2.381 284 L HA 0.434 4.775 4.340 0.000 0.000 0.268 284 L C -0.296 176.563 176.870 -0.019 0.000 0.997 284 L CA -0.444 54.368 54.840 -0.047 0.000 0.818 284 L CB 1.992 43.954 42.059 -0.162 0.000 1.310 284 L HN -0.056 nan 8.230 nan 0.000 0.416 285 K N 2.192 122.622 120.400 0.051 0.000 2.159 285 K HA 0.359 4.679 4.320 0.000 0.000 0.266 285 K C -0.637 176.023 176.600 0.100 0.000 0.975 285 K CA -0.669 55.650 56.287 0.053 0.000 0.865 285 K CB 0.905 33.436 32.500 0.051 0.000 1.087 285 K HN 0.577 nan 8.250 nan 0.000 0.446 286 D N 2.002 122.441 120.400 0.066 0.000 2.708 286 D HA -0.221 4.420 4.640 0.000 0.000 0.236 286 D C -0.571 175.793 176.300 0.107 0.000 1.146 286 D CA 1.212 55.255 54.000 0.072 0.000 0.662 286 D CB -0.816 40.029 40.800 0.075 0.000 1.059 286 D HN 0.524 nan 8.370 nan 0.000 0.428 287 H N 0.251 119.310 119.070 -0.018 0.000 2.529 287 H HA 0.458 5.015 4.556 0.000 0.000 0.348 287 H C -0.736 174.603 175.328 0.018 0.000 1.079 287 H CA -0.184 55.848 56.048 -0.027 0.000 1.198 287 H CB 1.621 31.363 29.762 -0.032 0.000 1.521 287 H HN 0.055 nan 8.280 nan 0.000 0.514 288 S N 5.008 120.633 115.700 -0.125 0.000 2.521 288 S HA 0.290 4.760 4.470 0.000 0.000 0.295 288 S C 1.230 175.797 174.600 -0.055 0.000 1.098 288 S CA -0.917 57.338 58.200 0.091 0.000 0.999 288 S CB 1.349 64.555 63.200 0.010 0.000 1.034 288 S HN 0.642 nan 8.310 nan 0.000 0.483 289 L N 0.982 122.223 121.223 0.030 0.000 2.187 289 L HA -0.089 4.251 4.340 0.000 0.000 0.213 289 L C 2.716 179.557 176.870 -0.049 0.000 1.100 289 L CA 1.599 56.398 54.840 -0.068 0.000 0.765 289 L CB -0.515 41.462 42.059 -0.136 0.000 0.904 289 L HN 0.833 nan 8.230 nan 0.000 0.437 290 E N 0.982 121.157 120.200 -0.042 0.000 2.110 290 E HA -0.142 4.208 4.350 0.000 0.000 0.193 290 E C 1.574 178.136 176.600 -0.062 0.000 0.988 290 E CA 1.331 57.710 56.400 -0.035 0.000 0.804 290 E CB -0.133 29.553 29.700 -0.023 0.000 0.745 290 E HN 0.272 nan 8.360 nan 0.000 0.458 291 G N 1.023 109.747 108.800 -0.126 0.000 4.291 291 G HA2 0.112 4.072 3.960 0.000 0.000 0.304 291 G HA3 0.112 4.072 3.960 0.000 0.000 0.304 291 G C -0.402 174.324 174.900 -0.290 0.000 1.264 291 G CA -0.463 44.545 45.100 -0.154 0.000 1.039 291 G HN 0.201 nan 8.290 nan 0.000 0.578 292 R N -1.148 119.210 120.500 -0.237 0.000 2.756 292 R HA 0.068 4.408 4.340 0.000 0.000 0.264 292 R C 0.137 176.348 176.300 -0.149 0.000 1.026 292 R CA -0.046 55.898 56.100 -0.260 0.000 1.121 292 R CB 0.522 30.836 30.300 0.023 0.000 0.999 292 R HN 0.145 nan 8.270 nan 0.000 0.449 293 Y N 0.444 120.733 120.300 -0.017 0.000 2.286 293 Y HA 0.065 4.616 4.550 0.000 0.000 0.293 293 Y C 0.605 176.365 175.900 -0.234 0.000 1.124 293 Y CA 0.369 58.346 58.100 -0.205 0.000 1.178 293 Y CB -0.070 38.198 38.460 -0.319 0.000 1.010 293 Y HN 0.369 nan 8.280 nan 0.000 0.536 294 F N 2.090 122.271 119.950 0.384 0.000 2.384 294 F HA 0.297 4.824 4.527 0.000 0.000 0.359 294 F C 0.326 176.320 175.800 0.324 0.000 1.143 294 F CA -1.408 56.769 58.000 0.295 0.000 1.216 294 F CB -0.032 38.895 39.000 -0.121 0.000 1.512 294 F HN -0.113 nan 8.300 nan 0.000 0.573 295 Q N 1.591 121.682 119.800 0.483 0.000 2.394 295 Q HA 0.085 4.425 4.340 0.000 0.000 0.248 295 Q C 0.216 176.468 176.000 0.419 0.000 0.992 295 Q CA 0.014 56.054 55.803 0.395 0.000 0.888 295 Q CB 0.704 29.692 28.738 0.417 0.000 1.257 295 Q HN 0.614 nan 8.270 nan 0.000 0.462 296 N N 1.752 120.635 118.700 0.305 0.000 3.259 296 N HA 0.093 4.834 4.740 0.000 0.000 0.308 296 N C -0.840 174.787 175.510 0.195 0.000 1.334 296 N CA -0.083 53.107 53.050 0.233 0.000 1.202 296 N CB -0.194 38.391 38.487 0.162 0.000 1.485 296 N HN 0.401 nan 8.380 nan 0.000 0.549 297 Y N -0.737 119.565 120.300 0.003 0.000 2.492 297 Y HA 0.471 5.021 4.550 0.000 0.000 0.346 297 Y C -0.527 175.272 175.900 -0.168 0.000 0.997 297 Y CA -1.388 56.671 58.100 -0.067 0.000 1.025 297 Y CB 0.895 39.328 38.460 -0.044 0.000 1.263 297 Y HN 0.033 nan 8.280 nan 0.000 0.454 298 S N 3.176 118.799 115.700 -0.128 0.000 2.687 298 S HA 0.533 5.003 4.470 0.000 0.000 0.283 298 S C -1.531 172.951 174.600 -0.196 0.000 1.170 298 S CA -0.582 57.449 58.200 -0.282 0.000 1.008 298 S CB 1.486 64.604 63.200 -0.137 0.000 1.026 298 S HN 0.800 nan 8.310 nan 0.000 0.541 299 Y N 0.535 120.597 120.300 -0.396 0.000 2.402 299 Y HA 0.496 5.046 4.550 0.000 0.000 0.325 299 Y C 1.171 177.017 175.900 -0.090 0.000 1.009 299 Y CA -0.477 57.474 58.100 -0.247 0.000 1.278 299 Y CB 0.724 38.887 38.460 -0.495 0.000 1.105 299 Y HN 0.904 nan 8.280 nan 0.000 0.476 300 G N 3.038 111.792 108.800 -0.077 0.000 2.663 300 G HA2 -0.278 3.682 3.960 0.000 0.000 0.222 300 G HA3 -0.278 3.682 3.960 0.000 0.000 0.222 300 G C 0.894 175.861 174.900 0.112 0.000 1.146 300 G CA 1.235 46.331 45.100 -0.006 0.000 0.764 300 G HN 0.858 nan 8.290 nan 0.000 0.608 301 G N -1.759 107.168 108.800 0.211 0.000 3.019 301 G HA2 0.536 4.496 3.960 0.000 0.000 0.152 301 G HA3 0.536 4.496 3.960 0.000 0.000 0.152 301 G C -1.185 173.963 174.900 0.413 0.000 1.320 301 G CA 0.293 45.563 45.100 0.283 0.000 1.013 301 G HN 0.494 nan 8.290 nan 0.000 0.593 302 V N -0.060 120.061 119.914 0.346 0.000 3.078 302 V HA 0.489 4.609 4.120 0.000 0.000 0.311 302 V C -0.801 175.407 176.094 0.190 0.000 1.138 302 V CA -0.597 61.866 62.300 0.271 0.000 1.007 302 V CB 2.149 34.172 31.823 0.333 0.000 1.045 302 V HN 0.531 nan 8.190 nan 0.000 0.432 303 I N 2.273 122.891 120.570 0.080 0.000 2.339 303 I HA 0.310 4.480 4.170 0.000 0.000 0.290 303 I C -0.116 176.136 176.117 0.225 0.000 0.994 303 I CA -0.696 60.652 61.300 0.079 0.000 1.191 303 I CB 1.669 39.647 38.000 -0.036 0.000 1.343 303 I HN 0.577 nan 8.210 nan 0.000 0.458 304 Q N 5.041 124.922 119.800 0.135 0.000 2.269 304 Q HA 0.068 4.408 4.340 0.000 0.000 0.300 304 Q C -0.687 175.477 176.000 0.273 0.000 1.070 304 Q CA 0.979 56.899 55.803 0.195 0.000 0.957 304 Q CB 0.734 29.580 28.738 0.180 0.000 1.131 304 Q HN 0.521 nan 8.270 nan 0.000 0.377 305 D N 0.084 120.688 120.400 0.340 0.000 2.738 305 D HA 0.078 4.718 4.640 0.000 0.000 0.308 305 D C -0.313 176.114 176.300 0.212 0.000 1.311 305 D CA -0.518 53.694 54.000 0.353 0.000 0.799 305 D CB 0.758 41.785 40.800 0.378 0.000 1.332 305 D HN 0.196 nan 8.370 nan 0.000 0.441 306 D N -0.668 119.805 120.400 0.122 0.000 2.311 306 D HA -0.168 4.472 4.640 0.000 0.000 0.212 306 D C 1.603 177.867 176.300 -0.060 0.000 0.972 306 D CA 0.998 54.917 54.000 -0.135 0.000 0.887 306 D CB -0.110 40.472 40.800 -0.364 0.000 0.915 306 D HN 0.460 nan 8.370 nan 0.000 0.497 307 H N 0.122 119.098 119.070 -0.156 0.000 2.462 307 H HA -0.024 4.533 4.556 0.001 0.000 0.292 307 H C 2.101 177.440 175.328 0.018 0.000 1.049 307 H CA 0.120 56.105 56.048 -0.105 0.000 1.334 307 H CB -0.453 29.139 29.762 -0.284 0.000 1.404 307 H HN 0.047 nan 8.280 nan 0.000 0.544 308 I N 2.203 122.397 120.570 -0.626 0.000 2.113 308 I HA -0.198 3.972 4.170 0.000 0.000 0.242 308 I C -0.413 175.581 176.117 -0.206 0.000 1.064 308 I CA 1.324 62.357 61.300 -0.445 0.000 1.320 308 I CB -2.232 35.579 38.000 -0.314 0.000 1.028 308 I HN 0.266 nan 8.210 nan 0.000 0.406 309 P HA -0.148 nan 4.420 nan 0.000 0.219 309 P C 1.725 178.818 177.300 -0.344 0.000 1.146 309 P CA 1.519 64.447 63.100 -0.287 0.000 0.808 309 P CB -0.090 31.365 31.700 -0.407 0.000 0.779 310 F N -1.872 117.986 119.950 -0.152 0.000 2.317 310 F HA 0.069 4.596 4.527 0.001 0.000 0.293 310 F C 2.147 177.875 175.800 -0.119 0.000 1.085 310 F CA 0.306 58.244 58.000 -0.104 0.000 1.390 310 F CB -1.384 37.582 39.000 -0.056 0.000 1.077 310 F HN -0.205 nan 8.300 nan 0.000 0.517 311 L N 1.776 123.014 121.223 0.025 0.000 1.989 311 L HA -0.195 4.146 4.340 0.000 0.000 0.211 311 L C 2.594 179.411 176.870 -0.088 0.000 1.071 311 L CA 1.854 56.634 54.840 -0.099 0.000 0.749 311 L CB -0.708 41.225 42.059 -0.211 0.000 0.890 311 L HN 0.205 nan 8.230 nan 0.000 0.431 312 R N -0.725 119.717 120.500 -0.097 0.000 2.357 312 R HA -0.075 4.266 4.340 0.000 0.000 0.202 312 R C 1.402 177.660 176.300 -0.070 0.000 1.047 312 R CA 0.996 57.048 56.100 -0.080 0.000 1.034 312 R CB -0.486 29.760 30.300 -0.091 0.000 0.875 312 R HN 0.388 nan 8.270 nan 0.000 0.473 313 R N -0.196 120.265 120.500 -0.065 0.000 2.472 313 R HA 0.166 4.506 4.340 0.000 0.000 0.279 313 R C 0.322 176.622 176.300 -0.000 0.000 0.953 313 R CA 0.391 56.462 56.100 -0.049 0.000 1.088 313 R CB 1.336 31.580 30.300 -0.093 0.000 1.197 313 R HN 0.502 nan 8.270 nan 0.000 0.536 314 G N 0.908 109.706 108.800 -0.003 0.000 2.157 314 G HA2 -0.232 3.728 3.960 0.000 0.000 0.239 314 G HA3 -0.232 3.728 3.960 0.000 0.000 0.239 314 G C 0.098 175.019 174.900 0.034 0.000 0.982 314 G CA -0.184 44.925 45.100 0.015 0.000 0.650 314 G HN 0.104 nan 8.290 nan 0.000 0.527 315 V N 1.966 121.910 119.914 0.049 0.000 2.508 315 V HA 0.373 4.493 4.120 0.000 0.000 0.281 315 V C -1.413 174.686 176.094 0.008 0.000 1.041 315 V CA -1.149 61.191 62.300 0.067 0.000 1.016 315 V CB 1.267 33.171 31.823 0.136 0.000 0.984 315 V HN 0.126 nan 8.190 nan 0.000 0.478 316 P HA 0.208 nan 4.420 nan 0.000 0.271 316 P C -0.842 176.455 177.300 -0.005 0.000 1.220 316 P CA 0.105 63.220 63.100 0.025 0.000 0.768 316 P CB 0.661 32.428 31.700 0.111 0.000 0.848 317 V N 4.919 124.798 119.914 -0.057 0.000 2.540 317 V HA 0.329 4.449 4.120 0.000 0.000 0.302 317 V C -0.339 175.882 176.094 0.211 0.000 1.035 317 V CA -0.626 61.665 62.300 -0.015 0.000 0.873 317 V CB 1.965 33.703 31.823 -0.141 0.000 0.992 317 V HN 0.305 nan 8.190 nan 0.000 0.428 318 L N 4.569 125.895 121.223 0.172 0.000 2.313 318 L HA 0.452 4.792 4.340 0.000 0.000 0.273 318 L C -0.161 176.836 176.870 0.212 0.000 1.028 318 L CA -0.021 54.962 54.840 0.239 0.000 0.871 318 L CB 0.462 42.570 42.059 0.082 0.000 1.242 318 L HN 0.731 nan 8.230 nan 0.000 0.434 319 H N 5.862 125.040 119.070 0.181 0.000 2.872 319 H HA 0.293 4.849 4.556 0.001 0.000 0.273 319 H C -0.401 174.995 175.328 0.114 0.000 1.205 319 H CA -0.602 55.437 56.048 -0.014 0.000 1.342 319 H CB 0.592 30.136 29.762 -0.362 0.000 1.469 319 H HN 0.538 nan 8.280 nan 0.000 0.487 320 L N 8.111 129.434 121.223 0.166 0.000 2.423 320 L HA 0.229 4.570 4.340 0.000 0.000 0.249 320 L C -0.188 176.782 176.870 0.166 0.000 1.276 320 L CA 0.144 54.993 54.840 0.015 0.000 1.199 320 L CB -0.417 41.500 42.059 -0.238 0.000 1.407 320 L HN 0.575 nan 8.230 nan 0.000 0.410 321 I N 2.448 123.133 120.570 0.191 0.000 2.498 321 I HA 0.506 4.676 4.170 0.000 0.000 0.290 321 I C -2.455 173.825 176.117 0.271 0.000 1.032 321 I CA -2.228 59.127 61.300 0.092 0.000 1.073 321 I CB 3.178 40.916 38.000 -0.437 0.000 1.251 321 I HN 0.109 nan 8.210 nan 0.000 0.426 322 P HA 0.213 nan 4.420 nan 0.000 0.274 322 P C -1.472 175.891 177.300 0.105 0.000 1.231 322 P CA -0.380 62.651 63.100 -0.114 0.000 0.790 322 P CB 1.037 32.564 31.700 -0.288 0.000 0.951 323 S N 1.862 117.580 115.700 0.030 0.000 2.736 323 S HA 0.494 4.964 4.470 0.000 0.000 0.285 323 S C -2.675 171.950 174.600 0.041 0.000 1.163 323 S CA -1.639 56.595 58.200 0.058 0.000 1.025 323 S CB 0.549 63.805 63.200 0.093 0.000 1.030 323 S HN 0.249 nan 8.310 nan 0.000 0.486 324 P HA 0.277 nan 4.420 nan 0.000 0.273 324 P C -0.398 176.935 177.300 0.054 0.000 1.250 324 P CA -0.440 62.618 63.100 -0.069 0.000 0.793 324 P CB 0.328 31.980 31.700 -0.080 0.000 1.011 325 F N -0.472 119.360 119.950 -0.196 0.000 2.440 325 F HA 0.301 4.828 4.527 0.000 0.000 0.323 325 F C -1.377 174.372 175.800 -0.085 0.000 1.192 325 F CA -2.384 55.486 58.000 -0.218 0.000 1.252 325 F CB -1.907 36.786 39.000 -0.512 0.000 1.214 325 F HN 0.164 nan 8.300 nan 0.000 0.578 326 P HA 0.052 nan 4.420 nan 0.000 0.267 326 P C 0.443 177.865 177.300 0.204 0.000 1.200 326 P CA 0.138 63.333 63.100 0.158 0.000 0.772 326 P CB 0.484 32.282 31.700 0.163 0.000 0.855 327 E N 0.987 121.274 120.200 0.145 0.000 2.160 327 E HA -0.145 4.205 4.350 0.000 0.000 0.195 327 E C 1.377 178.088 176.600 0.185 0.000 0.991 327 E CA 1.340 57.825 56.400 0.142 0.000 0.810 327 E CB -0.254 29.503 29.700 0.095 0.000 0.742 327 E HN 0.366 nan 8.360 nan 0.000 0.466 328 V N -1.839 118.191 119.914 0.194 0.000 3.573 328 V HA 0.006 4.126 4.120 0.000 0.000 0.270 328 V C 0.505 176.769 176.094 0.283 0.000 1.221 328 V CA -0.451 61.968 62.300 0.198 0.000 1.163 328 V CB -1.376 30.544 31.823 0.160 0.000 0.847 328 V HN 0.232 nan 8.190 nan 0.000 0.468 329 W N 3.111 124.496 121.300 0.142 0.000 2.549 329 W HA 0.037 4.698 4.660 0.000 0.000 0.343 329 W C 1.046 177.713 176.519 0.246 0.000 1.278 329 W CA 1.164 58.610 57.345 0.168 0.000 1.277 329 W CB -1.157 28.363 29.460 0.100 0.000 1.249 329 W HN 0.616 nan 8.180 nan 0.000 0.572 330 H N 2.554 121.411 119.070 -0.354 0.000 2.770 330 H HA -0.217 4.339 4.556 0.000 0.000 0.309 330 H C 0.345 175.469 175.328 -0.339 0.000 1.206 330 H CA 0.808 56.554 56.048 -0.503 0.000 1.147 330 H CB -1.558 27.593 29.762 -1.018 0.000 1.422 330 H HN 0.457 nan 8.280 nan 0.000 0.420 331 T N -3.373 111.216 114.554 0.059 0.000 2.906 331 T HA 0.418 4.768 4.350 0.000 0.000 0.295 331 T C 1.151 175.941 174.700 0.150 0.000 1.075 331 T CA -1.214 60.852 62.100 -0.057 0.000 1.005 331 T CB 1.686 70.550 68.868 -0.007 0.000 1.136 331 T HN 0.010 nan 8.240 nan 0.000 0.498 332 M N 1.005 120.666 119.600 0.101 0.000 2.629 332 M HA 0.007 4.487 4.480 0.000 0.000 0.257 332 M C 0.615 177.006 176.300 0.152 0.000 1.071 332 M CA 0.818 56.243 55.300 0.207 0.000 1.077 332 M CB -1.209 31.566 32.600 0.292 0.000 1.423 332 M HN 0.647 nan 8.290 nan 0.000 0.508 333 D N -0.018 120.466 120.400 0.139 0.000 2.340 333 D HA -0.044 4.596 4.640 0.000 0.000 0.220 333 D C 0.358 176.714 176.300 0.094 0.000 1.039 333 D CA 0.411 54.478 54.000 0.112 0.000 0.866 333 D CB -0.015 40.853 40.800 0.113 0.000 0.913 333 D HN 0.272 nan 8.370 nan 0.000 0.523 334 D N 1.710 122.171 120.400 0.101 0.000 2.608 334 D HA -0.001 4.639 4.640 0.000 0.000 0.224 334 D C -0.112 176.158 176.300 -0.050 0.000 1.123 334 D CA -0.242 53.797 54.000 0.065 0.000 1.030 334 D CB -0.571 40.309 40.800 0.134 0.000 1.093 334 D HN 0.086 nan 8.370 nan 0.000 0.497 335 N N -0.520 118.176 118.700 -0.007 0.000 3.002 335 N HA 0.158 4.899 4.740 0.000 0.000 0.331 335 N C 0.921 176.438 175.510 0.011 0.000 1.384 335 N CA -0.777 52.258 53.050 -0.026 0.000 0.780 335 N CB 0.458 38.946 38.487 0.003 0.000 1.492 335 N HN 0.028 nan 8.380 nan 0.000 0.608 336 E N -0.350 119.864 120.200 0.024 0.000 2.077 336 E HA -0.276 4.075 4.350 0.000 0.000 0.193 336 E C 1.238 177.940 176.600 0.170 0.000 0.989 336 E CA 1.162 57.618 56.400 0.093 0.000 0.800 336 E CB -0.055 29.714 29.700 0.115 0.000 0.746 336 E HN 0.729 nan 8.360 nan 0.000 0.452 337 E N 0.315 120.586 120.200 0.119 0.000 2.130 337 E HA -0.222 4.128 4.350 0.000 0.000 0.196 337 E C 1.156 177.822 176.600 0.110 0.000 0.998 337 E CA 1.580 58.045 56.400 0.109 0.000 0.806 337 E CB -0.099 29.645 29.700 0.073 0.000 0.738 337 E HN 0.363 nan 8.360 nan 0.000 0.459 338 N N -0.313 118.449 118.700 0.103 0.000 2.398 338 N HA 0.109 4.849 4.740 0.000 0.000 0.188 338 N C -0.286 175.295 175.510 0.117 0.000 1.122 338 N CA -0.487 52.622 53.050 0.098 0.000 0.866 338 N CB 0.341 38.880 38.487 0.086 0.000 0.970 338 N HN 0.080 nan 8.380 nan 0.000 0.462 339 L N 0.261 121.583 121.223 0.165 0.000 2.453 339 L HA 0.157 4.497 4.340 0.000 0.000 0.261 339 L C 0.339 177.352 176.870 0.238 0.000 1.179 339 L CA -0.004 54.961 54.840 0.208 0.000 0.813 339 L CB 0.581 42.808 42.059 0.279 0.000 1.110 339 L HN 0.106 nan 8.230 nan 0.000 0.466 340 D N 1.280 121.813 120.400 0.222 0.000 2.453 340 D HA 0.045 4.685 4.640 0.000 0.000 0.238 340 D C 0.616 177.048 176.300 0.220 0.000 1.088 340 D CA -0.240 53.864 54.000 0.172 0.000 0.854 340 D CB 1.412 42.281 40.800 0.114 0.000 1.076 340 D HN 0.647 nan 8.370 nan 0.000 0.533 341 E N 1.979 122.276 120.200 0.162 0.000 2.065 341 E HA -0.216 4.134 4.350 0.000 0.000 0.201 341 E C 1.246 177.935 176.600 0.148 0.000 1.016 341 E CA 1.448 57.922 56.400 0.125 0.000 0.818 341 E CB 0.353 29.953 29.700 -0.167 0.000 0.749 341 E HN 0.345 nan 8.360 nan 0.000 0.453 342 S N -0.345 115.418 115.700 0.106 0.000 2.356 342 S HA -0.136 4.334 4.470 0.000 0.000 0.223 342 S C 2.027 176.733 174.600 0.175 0.000 1.032 342 S CA 1.566 59.842 58.200 0.128 0.000 1.005 342 S CB -0.440 62.829 63.200 0.114 0.000 0.867 342 S HN 0.384 nan 8.310 nan 0.000 0.449 343 T N 2.774 117.428 114.554 0.166 0.000 2.665 343 T HA -0.068 4.282 4.350 0.000 0.000 0.268 343 T C 1.737 176.476 174.700 0.065 0.000 1.035 343 T CA 1.399 63.570 62.100 0.119 0.000 1.151 343 T CB -0.497 68.383 68.868 0.021 0.000 0.862 343 T HN 0.327 nan 8.240 nan 0.000 0.438 344 I N 1.050 121.687 120.570 0.111 0.000 2.315 344 I HA -0.147 4.023 4.170 0.000 0.000 0.248 344 I C 2.478 178.677 176.117 0.137 0.000 1.117 344 I CA 1.347 62.717 61.300 0.118 0.000 1.404 344 I CB -0.370 37.735 38.000 0.176 0.000 1.071 344 I HN 0.199 nan 8.210 nan 0.000 0.419 345 D N 0.951 121.449 120.400 0.164 0.000 2.144 345 D HA -0.168 4.473 4.640 0.000 0.000 0.200 345 D C 1.916 178.302 176.300 0.144 0.000 0.978 345 D CA 1.251 55.340 54.000 0.148 0.000 0.833 345 D CB 0.004 40.884 40.800 0.134 0.000 0.961 345 D HN 0.170 nan 8.370 nan 0.000 0.470 346 N N -0.059 118.749 118.700 0.180 0.000 2.142 346 N HA -0.076 4.664 4.740 0.000 0.000 0.186 346 N C 2.031 177.673 175.510 0.220 0.000 1.023 346 N CA 0.555 53.739 53.050 0.225 0.000 0.852 346 N CB -0.342 38.379 38.487 0.391 0.000 0.998 346 N HN 0.303 nan 8.380 nan 0.000 0.424 347 L N 1.130 122.459 121.223 0.177 0.000 2.046 347 L HA -0.143 4.197 4.340 0.000 0.000 0.208 347 L C 1.846 178.790 176.870 0.123 0.000 1.077 347 L CA 0.873 55.800 54.840 0.145 0.000 0.747 347 L CB -0.469 41.623 42.059 0.055 0.000 0.896 347 L HN 0.112 nan 8.230 nan 0.000 0.432 348 N N 0.399 119.164 118.700 0.107 0.000 2.149 348 N HA -0.186 4.554 4.740 0.000 0.000 0.188 348 N C 1.776 177.349 175.510 0.104 0.000 1.019 348 N CA 1.321 54.427 53.050 0.094 0.000 0.857 348 N CB -0.115 38.428 38.487 0.093 0.000 0.997 348 N HN 0.349 nan 8.380 nan 0.000 0.426 349 K N 0.401 120.872 120.400 0.118 0.000 2.025 349 K HA 0.036 4.356 4.320 0.000 0.000 0.207 349 K C 2.128 178.806 176.600 0.130 0.000 1.049 349 K CA 0.795 57.151 56.287 0.114 0.000 0.933 349 K CB -0.113 32.451 32.500 0.106 0.000 0.714 349 K HN 0.128 nan 8.250 nan 0.000 0.438 350 I N 0.954 121.620 120.570 0.160 0.000 2.127 350 I HA -0.297 3.873 4.170 0.000 0.000 0.241 350 I C 2.363 178.579 176.117 0.164 0.000 1.075 350 I CA 0.830 62.239 61.300 0.181 0.000 1.334 350 I CB -0.302 37.859 38.000 0.268 0.000 1.040 350 I HN 0.124 nan 8.210 nan 0.000 0.405 351 L N 0.719 122.017 121.223 0.125 0.000 2.012 351 L HA -0.276 4.064 4.340 0.000 0.000 0.210 351 L C 2.521 179.484 176.870 0.155 0.000 1.073 351 L CA 1.931 56.828 54.840 0.094 0.000 0.748 351 L CB -0.680 41.400 42.059 0.036 0.000 0.891 351 L HN 0.240 nan 8.230 nan 0.000 0.431 352 Q N -1.379 118.500 119.800 0.131 0.000 2.124 352 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 352 Q C 2.171 178.256 176.000 0.141 0.000 0.977 352 Q CA 1.728 57.608 55.803 0.127 0.000 0.850 352 Q CB -0.165 28.635 28.738 0.103 0.000 0.901 352 Q HN 0.482 nan 8.270 nan 0.000 0.429 353 V N 0.167 120.172 119.914 0.151 0.000 2.453 353 V HA -0.212 3.909 4.120 0.000 0.000 0.247 353 V C 1.783 177.980 176.094 0.172 0.000 1.048 353 V CA 1.483 63.867 62.300 0.139 0.000 1.049 353 V CB -0.499 31.401 31.823 0.129 0.000 0.672 353 V HN 0.329 nan 8.190 nan 0.000 0.457 354 F N 0.602 120.595 119.950 0.071 0.000 2.102 354 F HA -0.187 4.340 4.527 0.000 0.000 0.298 354 F C 2.216 178.079 175.800 0.104 0.000 1.105 354 F CA 1.881 59.934 58.000 0.087 0.000 1.239 354 F CB -0.171 38.847 39.000 0.030 0.000 0.991 354 F HN -0.047 nan 8.300 nan 0.000 0.474 355 V N 0.780 120.871 119.914 0.295 0.000 2.295 355 V HA -0.316 3.804 4.120 0.000 0.000 0.246 355 V C 2.451 178.614 176.094 0.116 0.000 1.049 355 V CA 2.014 64.423 62.300 0.182 0.000 1.024 355 V CB -0.735 31.183 31.823 0.159 0.000 0.648 355 V HN 0.378 nan 8.190 nan 0.000 0.447 356 L N -0.339 120.949 121.223 0.108 0.000 2.046 356 L HA -0.206 4.134 4.340 0.000 0.000 0.208 356 L C 2.634 179.560 176.870 0.092 0.000 1.077 356 L CA 1.766 56.662 54.840 0.093 0.000 0.747 356 L CB -0.620 41.486 42.059 0.079 0.000 0.896 356 L HN 0.424 nan 8.230 nan 0.000 0.432 357 E N -0.903 119.332 120.200 0.057 0.000 2.072 357 E HA -0.261 4.089 4.350 0.000 0.000 0.191 357 E C 2.065 178.741 176.600 0.127 0.000 0.985 357 E CA 1.359 57.782 56.400 0.037 0.000 0.801 357 E CB -0.247 29.448 29.700 -0.010 0.000 0.750 357 E HN 0.437 nan 8.360 nan 0.000 0.452 358 Y N 1.380 121.641 120.300 -0.065 0.000 2.128 358 Y HA -0.185 4.365 4.550 0.000 0.000 0.284 358 Y C 1.958 177.979 175.900 0.202 0.000 1.154 358 Y CA 1.391 59.494 58.100 0.005 0.000 1.149 358 Y CB 0.038 38.273 38.460 -0.375 0.000 0.976 358 Y HN -0.054 nan 8.280 nan 0.000 0.505 359 L N -0.659 120.743 121.223 0.299 0.000 2.599 359 L HA -0.064 4.277 4.340 0.000 0.000 0.230 359 L C -0.029 176.965 176.870 0.206 0.000 1.141 359 L CA 0.581 55.528 54.840 0.180 0.000 0.877 359 L CB -0.719 41.407 42.059 0.112 0.000 1.009 359 L HN 0.384 nan 8.230 nan 0.000 0.447 360 H N -0.560 118.540 119.070 0.051 0.000 2.748 360 H HA -0.132 4.424 4.556 0.001 0.000 0.322 360 H C -0.039 175.299 175.328 0.017 0.000 1.208 360 H CA -0.265 55.795 56.048 0.020 0.000 1.151 360 H CB -1.524 28.249 29.762 0.018 0.000 1.505 360 H HN 0.305 nan 8.280 nan 0.000 0.429 361 L N 0.000 121.297 121.223 0.123 0.000 2.949 361 L HA 0.000 4.340 4.340 0.000 0.000 0.249 361 L CA 0.000 54.883 54.840 0.072 0.000 0.813 361 L CB 0.000 42.096 42.059 0.062 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502