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 1r5w_1_B DATA FIRST_RESID 31 DATA SEQUENCE APWFLEYSKS EcHFYNGTQR VRLLVRYFYN LEENLRFDSD VGEFRAVTEL DATA SEQUENCE GRPDAENWNS QPEFLEQKRA EVDTVcRHNY EIFDNFLVPR RVEPTVTVYP DATA SEQUENCE TKTQPLEHHN LLVcSVSDFY PGNIEVRWFR NGKEEKTGIV STGLVRNGDW DATA SEQUENCE TFQTLVMLET VPQSGEVYTc QVEHPSLTDP VTVEW 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.638 177.584 0.090 0.000 1.274 31 A CA 0.000 52.072 52.037 0.058 0.000 0.836 31 A CB 0.000 19.021 19.000 0.035 0.000 0.831 32 P HA 0.649 nan 4.420 nan 0.000 0.287 32 P C -0.787 176.260 177.300 -0.422 0.000 1.281 32 P CA -0.170 62.870 63.100 -0.101 0.000 0.781 32 P CB 0.352 32.073 31.700 0.036 0.000 0.903 33 W N 2.582 123.511 121.300 -0.618 0.000 2.844 33 W HA 0.607 5.267 4.660 0.000 0.000 0.340 33 W C -2.224 173.876 176.519 -0.699 0.000 1.093 33 W CA -1.178 55.721 57.345 -0.743 0.000 1.212 33 W CB 0.506 29.774 29.460 -0.320 0.000 1.422 33 W HN 0.094 nan 8.180 nan 0.000 0.515 34 F N 3.776 123.791 119.950 0.109 0.000 2.536 34 F HA 0.530 5.057 4.527 -0.001 0.000 0.322 34 F C -0.756 175.122 175.800 0.130 0.000 1.144 34 F CA -1.555 56.414 58.000 -0.052 0.000 0.924 34 F CB 1.482 40.513 39.000 0.051 0.000 1.181 34 F HN 0.178 nan 8.300 nan 0.000 0.438 35 L N 3.124 124.477 121.223 0.217 0.000 2.356 35 L HA 0.733 5.071 4.340 -0.002 0.000 0.277 35 L C -0.775 176.284 176.870 0.316 0.000 0.996 35 L CA -0.617 54.403 54.840 0.301 0.000 0.822 35 L CB 1.733 44.045 42.059 0.422 0.000 1.256 35 L HN 0.628 nan 8.230 nan 0.000 0.413 36 E N 4.296 124.704 120.200 0.346 0.000 2.113 36 E HA 0.436 4.785 4.350 -0.002 0.000 0.273 36 E C -2.094 174.738 176.600 0.387 0.000 0.924 36 E CA -0.267 56.370 56.400 0.395 0.000 0.764 36 E CB 0.930 30.835 29.700 0.341 0.000 1.104 36 E HN 0.487 nan 8.360 nan 0.000 0.406 37 Y N 3.001 123.455 120.300 0.258 0.000 2.524 37 Y HA 0.688 5.236 4.550 -0.003 0.000 0.347 37 Y C -1.582 174.443 175.900 0.210 0.000 1.005 37 Y CA -1.512 56.688 58.100 0.167 0.000 1.025 37 Y CB 2.018 40.519 38.460 0.068 0.000 1.275 37 Y HN 0.517 nan 8.280 nan 0.000 0.460 38 S N 5.433 121.233 115.700 0.166 0.000 2.572 38 S HA 0.663 5.132 4.470 -0.002 0.000 0.274 38 S C -2.143 172.377 174.600 -0.132 0.000 1.150 38 S CA -0.877 57.215 58.200 -0.180 0.000 0.944 38 S CB 0.896 63.895 63.200 -0.335 0.000 1.071 38 S HN 0.637 nan 8.310 nan 0.000 0.479 39 K N 2.627 122.936 120.400 -0.151 0.000 2.323 39 K HA 0.539 4.858 4.320 -0.002 0.000 0.259 39 K C -0.986 175.623 176.600 0.015 0.000 0.947 39 K CA -0.812 55.466 56.287 -0.015 0.000 0.819 39 K CB 1.956 34.462 32.500 0.009 0.000 1.109 39 K HN 0.477 nan 8.250 nan 0.000 0.429 40 S N 2.735 118.449 115.700 0.023 0.000 2.516 40 S HA 0.142 4.611 4.470 -0.002 0.000 0.268 40 S C -0.730 173.873 174.600 0.004 0.000 1.251 40 S CA -0.744 57.466 58.200 0.016 0.000 1.153 40 S CB 0.445 63.650 63.200 0.009 0.000 1.009 40 S HN 0.442 nan 8.310 nan 0.000 0.479 41 E N 1.450 121.633 120.200 -0.028 0.000 2.259 41 E HA 0.279 4.628 4.350 -0.002 0.000 0.281 41 E C -0.790 175.613 176.600 -0.328 0.000 1.027 41 E CA -0.381 55.915 56.400 -0.173 0.000 0.838 41 E CB 0.845 30.416 29.700 -0.215 0.000 1.066 41 E HN 0.417 nan 8.360 nan 0.000 0.401 42 c N 4.010 122.442 118.600 -0.281 0.000 2.298 42 c HA 0.301 4.870 4.570 -0.002 0.000 0.323 42 c C -0.350 173.467 174.090 -0.455 0.000 1.284 42 c CA -0.808 55.335 56.329 -0.310 0.000 1.577 42 c CB -0.336 42.211 42.510 0.061 0.000 2.249 42 c HN 0.675 nan 8.230 nan 0.000 0.497 43 H N 2.711 121.549 119.070 -0.387 0.000 2.504 43 H HA 0.404 4.958 4.556 -0.002 0.000 0.322 43 H C -0.896 173.923 175.328 -0.848 0.000 1.055 43 H CA -0.261 55.553 56.048 -0.389 0.000 1.231 43 H CB 0.854 30.456 29.762 -0.265 0.000 1.417 43 H HN 0.543 nan 8.280 nan 0.000 0.472 44 F N 3.142 122.895 119.950 -0.328 0.000 2.402 44 F HA 0.255 4.781 4.527 -0.003 0.000 0.355 44 F C -0.492 175.086 175.800 -0.369 0.000 1.123 44 F CA -0.950 56.889 58.000 -0.270 0.000 1.021 44 F CB 0.873 39.938 39.000 0.109 0.000 1.160 44 F HN 0.361 nan 8.300 nan 0.000 0.451 45 Y N 2.609 123.031 120.300 0.202 0.000 2.356 45 Y HA 0.320 4.869 4.550 -0.003 0.000 0.334 45 Y C 0.157 176.120 175.900 0.106 0.000 0.958 45 Y CA -1.935 56.245 58.100 0.133 0.000 1.196 45 Y CB 0.614 39.119 38.460 0.075 0.000 1.137 45 Y HN 0.593 nan 8.280 nan 0.000 0.485 46 N N 2.638 121.476 118.700 0.231 0.000 2.648 46 N HA -0.163 4.576 4.740 -0.002 0.000 0.265 46 N C 0.524 176.091 175.510 0.094 0.000 1.100 46 N CA 1.353 54.489 53.050 0.144 0.000 0.715 46 N CB -0.636 37.922 38.487 0.118 0.000 0.881 46 N HN 1.195 nan 8.380 nan 0.000 0.548 47 G N 0.045 108.895 108.800 0.084 0.000 2.598 47 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.244 47 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.244 47 G C 0.767 175.591 174.900 -0.126 0.000 1.302 47 G CA 0.424 45.477 45.100 -0.078 0.000 0.903 47 G HN 0.345 nan 8.290 nan 0.000 0.575 48 T N 0.670 115.071 114.554 -0.255 0.000 3.160 48 T HA 0.060 4.409 4.350 -0.002 0.000 0.257 48 T C 2.094 176.781 174.700 -0.022 0.000 1.147 48 T CA 1.586 63.616 62.100 -0.118 0.000 1.064 48 T CB -0.038 68.744 68.868 -0.143 0.000 0.949 48 T HN 0.590 nan 8.240 nan 0.000 0.526 49 Q N 1.070 120.865 119.800 -0.008 0.000 2.082 49 Q HA -0.111 4.227 4.340 -0.002 0.000 0.211 49 Q C 0.888 176.917 176.000 0.048 0.000 1.002 49 Q CA 1.454 57.273 55.803 0.025 0.000 0.868 49 Q CB 0.167 28.930 28.738 0.043 0.000 0.931 49 Q HN 0.246 nan 8.270 nan 0.000 0.414 50 R N 0.221 120.773 120.500 0.087 0.000 2.388 50 R HA 0.391 4.730 4.340 -0.002 0.000 0.314 50 R C -1.616 174.709 176.300 0.042 0.000 0.959 50 R CA -0.328 55.849 56.100 0.128 0.000 0.851 50 R CB 1.766 32.237 30.300 0.284 0.000 1.168 50 R HN 0.016 nan 8.270 nan 0.000 0.472 51 V N 3.262 123.155 119.914 -0.035 0.000 2.815 51 V HA 0.587 4.706 4.120 -0.002 0.000 0.314 51 V C -0.232 175.786 176.094 -0.127 0.000 1.064 51 V CA -0.951 61.218 62.300 -0.218 0.000 0.952 51 V CB 2.306 33.990 31.823 -0.231 0.000 1.020 51 V HN 0.650 nan 8.190 nan 0.000 0.439 52 R N 2.743 123.123 120.500 -0.201 0.000 2.549 52 R HA 0.507 4.846 4.340 -0.002 0.000 0.291 52 R C -1.562 174.707 176.300 -0.052 0.000 1.164 52 R CA -0.617 55.464 56.100 -0.032 0.000 0.973 52 R CB 1.378 31.760 30.300 0.135 0.000 1.210 52 R HN 0.685 nan 8.270 nan 0.000 0.422 53 L N 4.099 125.304 121.223 -0.031 0.000 2.453 53 L HA 0.552 4.891 4.340 -0.002 0.000 0.261 53 L C -1.423 175.488 176.870 0.068 0.000 1.179 53 L CA -0.098 54.726 54.840 -0.026 0.000 0.813 53 L CB 1.133 43.182 42.059 -0.016 0.000 1.110 53 L HN 0.647 nan 8.230 nan 0.000 0.466 54 L N 5.003 126.262 121.223 0.059 0.000 2.620 54 L HA 0.479 4.818 4.340 -0.002 0.000 0.261 54 L C -1.452 175.496 176.870 0.131 0.000 0.978 54 L CA -0.115 54.810 54.840 0.142 0.000 0.897 54 L CB 1.456 43.657 42.059 0.237 0.000 1.207 54 L HN 0.395 nan 8.230 nan 0.000 0.425 55 V N 5.441 125.468 119.914 0.187 0.000 2.435 55 V HA 0.671 4.789 4.120 -0.002 0.000 0.290 55 V C -0.090 176.206 176.094 0.337 0.000 1.030 55 V CA -0.552 61.888 62.300 0.233 0.000 0.881 55 V CB 1.811 33.804 31.823 0.283 0.000 0.983 55 V HN 0.672 nan 8.190 nan 0.000 0.445 56 R N 4.161 124.823 120.500 0.269 0.000 2.502 56 R HA 0.575 4.914 4.340 -0.002 0.000 0.300 56 R C -1.670 174.722 176.300 0.152 0.000 0.984 56 R CA -0.626 55.602 56.100 0.214 0.000 0.882 56 R CB 1.926 32.294 30.300 0.114 0.000 1.180 56 R HN 0.669 nan 8.270 nan 0.000 0.444 57 Y N 2.362 122.562 120.300 -0.167 0.000 2.420 57 Y HA 0.557 5.106 4.550 -0.002 0.000 0.334 57 Y C -0.171 175.540 175.900 -0.314 0.000 1.094 57 Y CA -0.981 57.115 58.100 -0.007 0.000 1.126 57 Y CB 1.316 39.885 38.460 0.181 0.000 1.217 57 Y HN 0.341 nan 8.280 nan 0.000 0.462 58 F N 0.790 120.867 119.950 0.212 0.000 2.620 58 F HA 0.433 4.959 4.527 -0.001 0.000 0.320 58 F C -1.204 174.796 175.800 0.334 0.000 1.069 58 F CA -1.781 56.355 58.000 0.225 0.000 0.953 58 F CB 1.410 40.496 39.000 0.144 0.000 1.322 58 F HN 0.322 nan 8.300 nan 0.000 0.479 59 Y N 2.399 122.929 120.300 0.384 0.000 2.344 59 Y HA 0.467 5.017 4.550 0.000 0.000 0.328 59 Y C -0.131 175.915 175.900 0.244 0.000 1.067 59 Y CA -1.037 57.228 58.100 0.274 0.000 1.247 59 Y CB 0.230 38.791 38.460 0.167 0.000 1.113 59 Y HN 0.774 nan 8.280 nan 0.000 0.465 60 N N 1.919 120.548 118.700 -0.118 0.000 1.298 60 N HA -0.317 4.422 4.740 -0.002 0.000 0.150 60 N C 0.237 175.934 175.510 0.310 0.000 0.831 60 N CA 2.314 55.328 53.050 -0.059 0.000 0.997 60 N CB -1.048 37.011 38.487 -0.714 0.000 1.257 60 N HN 0.651 nan 8.380 nan 0.000 0.511 61 L N 0.345 121.722 121.223 0.258 0.000 2.592 61 L HA 0.232 4.571 4.340 -0.002 0.000 0.227 61 L C 0.436 177.480 176.870 0.289 0.000 1.127 61 L CA 0.324 55.344 54.840 0.301 0.000 0.884 61 L CB -0.217 42.001 42.059 0.265 0.000 1.065 61 L HN 0.376 nan 8.230 nan 0.000 0.457 62 E N 1.836 122.202 120.200 0.277 0.000 2.133 62 E HA 0.118 4.467 4.350 -0.002 0.000 0.274 62 E C -0.445 176.311 176.600 0.260 0.000 0.930 62 E CA -0.502 56.049 56.400 0.250 0.000 0.770 62 E CB 1.144 30.954 29.700 0.184 0.000 1.104 62 E HN 0.122 nan 8.360 nan 0.000 0.403 63 E N 3.969 124.256 120.200 0.145 0.000 2.217 63 E HA 0.015 4.364 4.350 -0.002 0.000 0.279 63 E C -0.187 176.347 176.600 -0.109 0.000 1.068 63 E CA -0.095 56.142 56.400 -0.271 0.000 0.882 63 E CB 0.356 29.802 29.700 -0.423 0.000 1.039 63 E HN 0.599 nan 8.360 nan 0.000 0.418 64 N N 4.426 123.085 118.700 -0.068 0.000 2.177 64 N HA 0.184 4.923 4.740 -0.002 0.000 0.218 64 N C -0.807 174.690 175.510 -0.021 0.000 1.182 64 N CA -0.405 52.641 53.050 -0.007 0.000 0.882 64 N CB 0.655 39.170 38.487 0.048 0.000 1.052 64 N HN 0.350 nan 8.380 nan 0.000 0.519 65 L N -0.125 121.084 121.223 -0.023 0.000 2.794 65 L HA 0.608 4.947 4.340 -0.002 0.000 0.261 65 L C -1.861 175.063 176.870 0.090 0.000 0.989 65 L CA -0.606 54.245 54.840 0.019 0.000 0.900 65 L CB 1.586 43.625 42.059 -0.033 0.000 1.473 65 L HN 0.390 nan 8.230 nan 0.000 0.414 66 R N 1.827 122.423 120.500 0.160 0.000 2.690 66 R HA 0.691 5.030 4.340 -0.002 0.000 0.269 66 R C -1.953 174.471 176.300 0.206 0.000 1.037 66 R CA -0.778 55.449 56.100 0.211 0.000 0.877 66 R CB 1.343 31.704 30.300 0.102 0.000 1.255 66 R HN 0.409 nan 8.270 nan 0.000 0.467 67 F N 1.519 121.470 119.950 0.000 0.000 2.659 67 F HA 0.340 4.866 4.527 -0.002 0.000 0.342 67 F C -1.133 174.603 175.800 -0.106 0.000 1.168 67 F CA -0.899 56.980 58.000 -0.201 0.000 1.003 67 F CB 1.654 40.381 39.000 -0.455 0.000 1.267 67 F HN 0.566 nan 8.300 nan 0.000 0.463 68 D N 2.977 123.344 120.400 -0.054 0.000 2.274 68 D HA 0.121 4.760 4.640 -0.002 0.000 0.239 68 D C 1.170 177.481 176.300 0.019 0.000 1.104 68 D CA 0.366 54.376 54.000 0.017 0.000 0.840 68 D CB 1.954 42.728 40.800 -0.044 0.000 1.100 68 D HN 0.620 nan 8.370 nan 0.000 0.477 69 S N 3.216 118.989 115.700 0.122 0.000 2.365 69 S HA -0.231 4.238 4.470 -0.002 0.000 0.225 69 S C 0.994 175.614 174.600 0.033 0.000 1.039 69 S CA 1.107 59.373 58.200 0.110 0.000 1.033 69 S CB -0.049 63.194 63.200 0.072 0.000 0.887 69 S HN 0.447 nan 8.310 nan 0.000 0.447 70 D N 0.498 120.909 120.400 0.019 0.000 2.352 70 D HA 0.189 4.828 4.640 -0.002 0.000 0.232 70 D C 1.446 177.724 176.300 -0.037 0.000 1.055 70 D CA 0.198 54.197 54.000 -0.002 0.000 0.891 70 D CB 0.332 41.141 40.800 0.014 0.000 0.897 70 D HN 0.394 nan 8.370 nan 0.000 0.529 71 V N -0.952 118.914 119.914 -0.080 0.000 3.048 71 V HA 0.241 4.360 4.120 -0.002 0.000 0.241 71 V C 1.945 177.932 176.094 -0.180 0.000 1.129 71 V CA 1.018 63.239 62.300 -0.132 0.000 1.128 71 V CB 0.524 32.239 31.823 -0.181 0.000 0.849 71 V HN 0.318 nan 8.190 nan 0.000 0.475 72 G N 1.180 109.844 108.800 -0.226 0.000 2.241 72 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.244 72 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.244 72 G C 0.163 174.790 174.900 -0.455 0.000 0.998 72 G CA 0.458 45.428 45.100 -0.216 0.000 0.621 72 G HN 0.699 nan 8.290 nan 0.000 0.519 73 E N -0.932 118.818 120.200 -0.750 0.000 2.454 73 E HA 0.676 5.025 4.350 -0.002 0.000 0.279 73 E C -0.699 175.278 176.600 -1.039 0.000 1.029 73 E CA -1.461 54.399 56.400 -0.899 0.000 0.831 73 E CB 0.632 30.142 29.700 -0.317 0.000 1.405 73 E HN 0.060 nan 8.360 nan 0.000 0.463 74 F N 0.860 120.470 119.950 -0.566 0.000 2.595 74 F HA 0.192 4.717 4.527 -0.002 0.000 0.359 74 F C 0.717 176.404 175.800 -0.189 0.000 1.147 74 F CA 0.275 58.131 58.000 -0.239 0.000 1.341 74 F CB 0.590 39.623 39.000 0.055 0.000 1.104 74 F HN 0.123 nan 8.300 nan 0.000 0.603 75 R N 2.643 123.189 120.500 0.077 0.000 2.507 75 R HA 0.434 4.773 4.340 -0.002 0.000 0.298 75 R C -0.613 175.707 176.300 0.033 0.000 1.087 75 R CA -0.953 55.153 56.100 0.010 0.000 0.917 75 R CB 1.110 31.384 30.300 -0.044 0.000 1.173 75 R HN 0.674 nan 8.270 nan 0.000 0.472 76 A N 1.615 124.438 122.820 0.006 0.000 2.507 76 A HA 0.211 4.530 4.320 -0.002 0.000 0.235 76 A C 0.957 178.532 177.584 -0.016 0.000 1.070 76 A CA -0.027 51.997 52.037 -0.021 0.000 0.768 76 A CB 0.517 19.486 19.000 -0.052 0.000 1.011 76 A HN 0.467 nan 8.150 nan 0.000 0.502 77 V N 0.692 120.594 119.914 -0.020 0.000 3.572 77 V HA 0.143 4.262 4.120 -0.002 0.000 0.260 77 V C 0.985 177.071 176.094 -0.013 0.000 1.324 77 V CA 1.664 63.954 62.300 -0.017 0.000 1.068 77 V CB 0.202 32.010 31.823 -0.025 0.000 0.837 77 V HN 1.214 nan 8.190 nan 0.000 0.450 78 T N -4.896 109.647 114.554 -0.018 0.000 2.812 78 T HA 0.370 4.719 4.350 -0.002 0.000 0.294 78 T C 0.609 175.291 174.700 -0.030 0.000 1.159 78 T CA -0.432 61.661 62.100 -0.012 0.000 1.008 78 T CB 2.098 70.970 68.868 0.008 0.000 1.289 78 T HN -0.133 nan 8.240 nan 0.000 0.514 79 E N -0.205 119.977 120.200 -0.030 0.000 2.038 79 E HA -0.099 4.250 4.350 -0.002 0.000 0.195 79 E C 1.882 178.440 176.600 -0.071 0.000 1.000 79 E CA 1.079 57.450 56.400 -0.048 0.000 0.803 79 E CB -0.354 29.322 29.700 -0.040 0.000 0.750 79 E HN 0.561 nan 8.360 nan 0.000 0.448 80 L N 0.375 121.560 121.223 -0.063 0.000 2.447 80 L HA -0.082 4.257 4.340 -0.002 0.000 0.225 80 L C 1.692 178.489 176.870 -0.122 0.000 1.148 80 L CA 1.669 56.450 54.840 -0.097 0.000 0.808 80 L CB -0.379 41.633 42.059 -0.077 0.000 0.928 80 L HN 0.095 nan 8.230 nan 0.000 0.448 81 G N -1.951 106.787 108.800 -0.103 0.000 3.277 81 G HA2 0.016 3.975 3.960 -0.002 0.000 0.243 81 G HA3 0.016 3.975 3.960 -0.002 0.000 0.243 81 G C 1.517 176.309 174.900 -0.180 0.000 1.107 81 G CA 0.074 45.093 45.100 -0.136 0.000 0.771 81 G HN 0.310 nan 8.290 nan 0.000 0.544 82 R N 0.853 121.256 120.500 -0.162 0.000 2.056 82 R HA 0.010 4.348 4.340 -0.002 0.000 0.227 82 R C -0.312 175.846 176.300 -0.237 0.000 1.149 82 R CA 1.197 57.200 56.100 -0.162 0.000 0.937 82 R CB -0.687 29.541 30.300 -0.120 0.000 0.835 82 R HN 0.142 nan 8.270 nan 0.000 0.430 83 P HA -0.228 nan 4.420 nan 0.000 0.222 83 P C 0.329 177.333 177.300 -0.493 0.000 1.159 83 P CA 2.031 64.944 63.100 -0.311 0.000 0.920 83 P CB -0.156 31.369 31.700 -0.292 0.000 0.793 84 D N -1.100 118.863 120.400 -0.729 0.000 2.117 84 D HA -0.128 4.511 4.640 -0.002 0.000 0.197 84 D C 2.026 177.733 176.300 -0.990 0.000 0.987 84 D CA 1.650 54.807 54.000 -1.405 0.000 0.829 84 D CB -1.008 38.628 40.800 -1.940 0.000 0.961 84 D HN 0.123 nan 8.370 nan 0.000 0.460 85 A N 1.006 123.513 122.820 -0.520 0.000 1.865 85 A HA -0.239 4.080 4.320 -0.002 0.000 0.217 85 A C 2.184 179.699 177.584 -0.114 0.000 1.191 85 A CA 1.889 53.811 52.037 -0.191 0.000 0.623 85 A CB -0.727 18.235 19.000 -0.064 0.000 0.826 85 A HN 0.156 nan 8.150 nan 0.000 0.444 86 E N -0.486 119.619 120.200 -0.158 0.000 2.058 86 E HA -0.237 4.112 4.350 -0.002 0.000 0.194 86 E C 2.063 178.619 176.600 -0.073 0.000 0.997 86 E CA 1.580 57.924 56.400 -0.094 0.000 0.801 86 E CB -0.183 29.453 29.700 -0.107 0.000 0.746 86 E HN 0.723 nan 8.360 nan 0.000 0.450 87 N N -0.282 118.313 118.700 -0.175 0.000 2.080 87 N HA -0.176 4.563 4.740 -0.002 0.000 0.189 87 N C 1.334 176.923 175.510 0.131 0.000 1.036 87 N CA 1.527 54.518 53.050 -0.098 0.000 0.846 87 N CB -0.290 38.046 38.487 -0.252 0.000 1.015 87 N HN 0.201 nan 8.380 nan 0.000 0.423 88 W N 0.923 122.221 121.300 -0.002 0.000 2.467 88 W HA 0.166 4.825 4.660 -0.003 0.000 0.275 88 W C 1.590 178.253 176.519 0.239 0.000 1.239 88 W CA 0.181 57.628 57.345 0.169 0.000 1.266 88 W CB -1.027 28.347 29.460 -0.142 0.000 1.112 88 W HN 0.220 nan 8.180 nan 0.000 0.576 89 N N 0.041 118.949 118.700 0.347 0.000 2.409 89 N HA -0.099 4.640 4.740 -0.002 0.000 0.179 89 N C 1.515 177.127 175.510 0.170 0.000 1.032 89 N CA 1.356 54.555 53.050 0.248 0.000 0.898 89 N CB -0.292 38.290 38.487 0.158 0.000 0.971 89 N HN 0.052 nan 8.380 nan 0.000 0.441 90 S N -0.206 115.592 115.700 0.165 0.000 2.679 90 S HA 0.153 4.622 4.470 -0.002 0.000 0.233 90 S C 0.389 175.082 174.600 0.155 0.000 0.951 90 S CA -0.310 57.964 58.200 0.123 0.000 0.973 90 S CB -0.037 63.213 63.200 0.084 0.000 0.778 90 S HN 0.132 nan 8.310 nan 0.000 0.477 91 Q N 1.548 121.480 119.800 0.220 0.000 2.943 91 Q HA 0.282 4.621 4.340 -0.002 0.000 0.327 91 Q C -2.064 174.068 176.000 0.221 0.000 0.937 91 Q CA -2.212 53.739 55.803 0.246 0.000 0.914 91 Q CB 1.381 30.352 28.738 0.387 0.000 1.339 91 Q HN 0.278 nan 8.270 nan 0.000 0.417 92 P HA -0.261 nan 4.420 nan 0.000 0.219 92 P C 0.689 178.059 177.300 0.117 0.000 1.145 92 P CA 1.353 64.518 63.100 0.108 0.000 0.813 92 P CB 0.504 32.250 31.700 0.077 0.000 0.771 93 E N -1.388 118.898 120.200 0.143 0.000 2.046 93 E HA -0.122 4.227 4.350 -0.002 0.000 0.190 93 E C 1.871 178.596 176.600 0.209 0.000 0.982 93 E CA 0.717 57.200 56.400 0.139 0.000 0.800 93 E CB -0.700 29.071 29.700 0.120 0.000 0.756 93 E HN 0.218 nan 8.360 nan 0.000 0.449 94 F N 2.036 122.027 119.950 0.068 0.000 2.084 94 F HA -0.104 4.422 4.527 -0.002 0.000 0.296 94 F C 2.111 177.964 175.800 0.089 0.000 1.111 94 F CA 1.100 59.141 58.000 0.067 0.000 1.224 94 F CB -0.739 38.318 39.000 0.094 0.000 0.991 94 F HN -0.104 nan 8.300 nan 0.000 0.471 95 L N 0.352 121.582 121.223 0.012 0.000 2.265 95 L HA -0.185 4.154 4.340 -0.002 0.000 0.215 95 L C 2.505 179.381 176.870 0.010 0.000 1.117 95 L CA 1.660 56.462 54.840 -0.064 0.000 0.782 95 L CB -0.931 41.146 42.059 0.031 0.000 0.914 95 L HN 0.322 nan 8.230 nan 0.000 0.441 96 E N 1.245 121.476 120.200 0.051 0.000 2.047 96 E HA -0.302 4.047 4.350 -0.002 0.000 0.191 96 E C 2.104 178.722 176.600 0.030 0.000 0.987 96 E CA 1.602 58.029 56.400 0.045 0.000 0.799 96 E CB -0.051 29.684 29.700 0.059 0.000 0.752 96 E HN 0.709 nan 8.360 nan 0.000 0.449 97 Q N 0.932 120.765 119.800 0.055 0.000 2.002 97 Q HA -0.207 4.132 4.340 -0.002 0.000 0.204 97 Q C 2.174 178.153 176.000 -0.035 0.000 0.988 97 Q CA 1.563 57.392 55.803 0.044 0.000 0.843 97 Q CB -0.248 28.571 28.738 0.135 0.000 0.908 97 Q HN -0.014 nan 8.270 nan 0.000 0.420 98 K N 0.817 121.135 120.400 -0.137 0.000 2.015 98 K HA -0.213 4.106 4.320 -0.002 0.000 0.216 98 K C 2.204 178.676 176.600 -0.213 0.000 1.052 98 K CA 2.024 58.091 56.287 -0.367 0.000 0.937 98 K CB -0.598 31.350 32.500 -0.919 0.000 0.719 98 K HN 0.324 nan 8.250 nan 0.000 0.446 99 R N 0.376 120.841 120.500 -0.059 0.000 2.139 99 R HA -0.138 4.201 4.340 -0.002 0.000 0.243 99 R C 2.328 178.621 176.300 -0.011 0.000 1.145 99 R CA 1.307 57.420 56.100 0.022 0.000 0.976 99 R CB -0.290 30.041 30.300 0.051 0.000 0.866 99 R HN 0.339 nan 8.270 nan 0.000 0.449 100 A N 0.893 123.698 122.820 -0.024 0.000 1.898 100 A HA -0.191 4.128 4.320 -0.002 0.000 0.216 100 A C 1.740 179.307 177.584 -0.028 0.000 1.181 100 A CA 1.422 53.447 52.037 -0.020 0.000 0.620 100 A CB -0.380 18.610 19.000 -0.016 0.000 0.819 100 A HN 0.372 nan 8.150 nan 0.000 0.442 101 E N -0.180 119.992 120.200 -0.047 0.000 2.301 101 E HA -0.173 4.176 4.350 -0.002 0.000 0.202 101 E C 1.637 178.228 176.600 -0.014 0.000 1.017 101 E CA 1.241 57.618 56.400 -0.039 0.000 0.831 101 E CB -0.382 29.273 29.700 -0.075 0.000 0.742 101 E HN 0.470 nan 8.360 nan 0.000 0.491 102 V N 1.033 120.935 119.914 -0.020 0.000 2.809 102 V HA -0.206 3.913 4.120 -0.002 0.000 0.256 102 V C 0.960 177.064 176.094 0.017 0.000 1.080 102 V CA 1.969 64.260 62.300 -0.016 0.000 1.102 102 V CB -0.382 31.426 31.823 -0.025 0.000 0.705 102 V HN 0.234 nan 8.190 nan 0.000 0.475 103 D N -0.309 120.101 120.400 0.017 0.000 2.566 103 D HA -0.071 4.568 4.640 -0.002 0.000 0.253 103 D C 2.342 178.660 176.300 0.031 0.000 0.992 103 D CA 1.193 55.212 54.000 0.030 0.000 0.940 103 D CB -0.508 40.295 40.800 0.006 0.000 1.095 103 D HN 0.452 nan 8.370 nan 0.000 0.480 104 T N -0.440 114.102 114.554 -0.019 0.000 2.665 104 T HA -0.176 4.173 4.350 -0.002 0.000 0.268 104 T C 1.796 176.487 174.700 -0.015 0.000 1.035 104 T CA 2.015 64.061 62.100 -0.090 0.000 1.151 104 T CB -0.650 68.174 68.868 -0.073 0.000 0.862 104 T HN 0.046 nan 8.240 nan 0.000 0.438 105 V N 0.197 120.166 119.914 0.091 0.000 2.868 105 V HA 0.112 4.231 4.120 -0.002 0.000 0.227 105 V C 3.096 179.345 176.094 0.258 0.000 1.136 105 V CA 0.347 62.762 62.300 0.192 0.000 1.206 105 V CB -1.215 30.686 31.823 0.129 0.000 0.997 105 V HN 0.563 nan 8.190 nan 0.000 0.505 106 c N 1.051 119.781 118.600 0.217 0.000 2.299 106 c HA -0.265 4.304 4.570 -0.002 0.000 0.274 106 c C 2.988 177.374 174.090 0.492 0.000 1.152 106 c CA 2.071 58.602 56.329 0.337 0.000 1.787 106 c CB -1.272 41.280 42.510 0.069 0.000 1.958 106 c HN 0.517 nan 8.230 nan 0.000 0.424 107 R N -0.629 120.070 120.500 0.332 0.000 2.097 107 R HA -0.199 4.140 4.340 -0.002 0.000 0.236 107 R C 2.167 178.659 176.300 0.319 0.000 1.135 107 R CA 2.219 58.511 56.100 0.321 0.000 0.934 107 R CB -0.902 29.500 30.300 0.171 0.000 0.846 107 R HN 0.692 nan 8.270 nan 0.000 0.431 108 H N 1.244 120.396 119.070 0.137 0.000 2.268 108 H HA -0.190 4.365 4.556 -0.002 0.000 0.288 108 H C 1.761 177.116 175.328 0.045 0.000 1.088 108 H CA 2.403 58.496 56.048 0.074 0.000 1.182 108 H CB -0.429 29.362 29.762 0.049 0.000 1.348 108 H HN 0.185 nan 8.280 nan 0.000 0.499 109 N N -0.545 118.161 118.700 0.009 0.000 2.166 109 N HA -0.188 4.551 4.740 -0.002 0.000 0.186 109 N C 1.998 177.395 175.510 -0.188 0.000 1.019 109 N CA 1.312 54.206 53.050 -0.259 0.000 0.856 109 N CB -0.869 37.577 38.487 -0.068 0.000 0.993 109 N HN 0.541 nan 8.380 nan 0.000 0.426 110 Y N 1.952 122.261 120.300 0.015 0.000 2.081 110 Y HA -0.317 4.232 4.550 -0.002 0.000 0.280 110 Y C 2.533 178.401 175.900 -0.053 0.000 1.163 110 Y CA 1.877 59.956 58.100 -0.036 0.000 1.135 110 Y CB -0.034 38.385 38.460 -0.067 0.000 0.970 110 Y HN -0.025 nan 8.280 nan 0.000 0.498 111 E N 0.778 121.167 120.200 0.315 0.000 2.171 111 E HA -0.217 4.132 4.350 -0.002 0.000 0.197 111 E C 1.794 178.422 176.600 0.047 0.000 0.997 111 E CA 1.976 58.495 56.400 0.199 0.000 0.810 111 E CB -0.500 29.262 29.700 0.103 0.000 0.738 111 E HN 0.699 nan 8.360 nan 0.000 0.467 112 I N -0.724 119.763 120.570 -0.139 0.000 2.193 112 I HA -0.197 3.972 4.170 -0.002 0.000 0.240 112 I C 1.772 177.854 176.117 -0.058 0.000 1.084 112 I CA 0.792 61.973 61.300 -0.199 0.000 1.365 112 I CB -0.431 37.297 38.000 -0.453 0.000 1.064 112 I HN 0.035 nan 8.210 nan 0.000 0.410 113 F N 1.338 121.246 119.950 -0.069 0.000 2.171 113 F HA -0.240 4.287 4.527 -0.000 0.000 0.300 113 F C 2.227 177.832 175.800 -0.325 0.000 1.090 113 F CA 1.411 59.224 58.000 -0.313 0.000 1.293 113 F CB -1.146 37.568 39.000 -0.477 0.000 1.013 113 F HN 0.157 nan 8.300 nan 0.000 0.486 114 D N 0.296 120.670 120.400 -0.043 0.000 2.280 114 D HA -0.213 4.426 4.640 -0.002 0.000 0.206 114 D C 1.696 178.044 176.300 0.081 0.000 0.988 114 D CA 1.317 55.334 54.000 0.028 0.000 0.886 114 D CB -0.384 40.584 40.800 0.279 0.000 0.914 114 D HN 0.265 nan 8.370 nan 0.000 0.473 115 N N -1.173 117.618 118.700 0.153 0.000 2.331 115 N HA -0.077 4.662 4.740 -0.002 0.000 0.180 115 N C 1.064 176.756 175.510 0.304 0.000 1.019 115 N CA 1.160 54.341 53.050 0.217 0.000 0.881 115 N CB 0.106 38.725 38.487 0.219 0.000 0.972 115 N HN 0.461 nan 8.380 nan 0.000 0.435 116 F N -2.499 117.439 119.950 -0.021 0.000 2.897 116 F HA 0.383 4.909 4.527 -0.001 0.000 0.364 116 F C 1.474 177.226 175.800 -0.080 0.000 0.940 116 F CA -0.424 57.544 58.000 -0.054 0.000 1.106 116 F CB -0.356 38.592 39.000 -0.088 0.000 1.034 116 F HN -0.260 nan 8.300 nan 0.000 0.583 117 L N 0.690 121.437 121.223 -0.794 0.000 2.013 117 L HA -0.010 4.329 4.340 -0.002 0.000 0.204 117 L C 2.469 179.224 176.870 -0.192 0.000 1.081 117 L CA 1.196 55.668 54.840 -0.613 0.000 0.751 117 L CB -0.790 40.827 42.059 -0.737 0.000 0.901 117 L HN 0.014 nan 8.230 nan 0.000 0.440 118 V N 0.725 120.534 119.914 -0.175 0.000 2.278 118 V HA -0.208 3.911 4.120 -0.002 0.000 0.251 118 V C -0.225 175.893 176.094 0.041 0.000 1.062 118 V CA 2.276 64.546 62.300 -0.050 0.000 1.038 118 V CB -1.915 29.875 31.823 -0.055 0.000 0.646 118 V HN 0.471 nan 8.190 nan 0.000 0.447 119 P HA -0.019 nan 4.420 nan 0.000 0.255 119 P C 0.632 177.984 177.300 0.087 0.000 1.248 119 P CA 0.118 63.257 63.100 0.066 0.000 0.807 119 P CB -0.085 31.653 31.700 0.062 0.000 1.150 120 R N 1.745 122.295 120.500 0.084 0.000 2.585 120 R HA 0.075 4.414 4.340 -0.002 0.000 0.275 120 R C -0.414 176.021 176.300 0.225 0.000 1.018 120 R CA 0.346 56.498 56.100 0.087 0.000 1.072 120 R CB 0.295 30.554 30.300 -0.069 0.000 0.953 120 R HN -0.079 nan 8.270 nan 0.000 0.419 121 R N 3.238 123.852 120.500 0.191 0.000 2.584 121 R HA 0.383 4.722 4.340 -0.002 0.000 0.276 121 R C -1.588 174.861 176.300 0.248 0.000 1.046 121 R CA -0.858 55.401 56.100 0.266 0.000 0.906 121 R CB 2.220 32.624 30.300 0.173 0.000 1.215 121 R HN 0.415 nan 8.270 nan 0.000 0.449 122 V N 1.537 121.663 119.914 0.354 0.000 2.524 122 V HA 0.323 4.442 4.120 -0.002 0.000 0.297 122 V C 0.167 176.445 176.094 0.306 0.000 1.035 122 V CA -1.012 61.451 62.300 0.272 0.000 0.867 122 V CB 2.156 34.125 31.823 0.243 0.000 1.004 122 V HN 0.591 nan 8.190 nan 0.000 0.426 123 E N 6.311 126.641 120.200 0.218 0.000 2.384 123 E HA 0.179 4.528 4.350 -0.002 0.000 0.266 123 E C -2.237 174.453 176.600 0.151 0.000 1.012 123 E CA -1.221 55.288 56.400 0.182 0.000 0.901 123 E CB 1.005 30.780 29.700 0.126 0.000 0.967 123 E HN 0.483 nan 8.360 nan 0.000 0.435 124 P HA 0.060 nan 4.420 nan 0.000 0.282 124 P C -0.852 176.490 177.300 0.070 0.000 1.249 124 P CA -0.457 62.712 63.100 0.114 0.000 0.806 124 P CB 1.029 32.665 31.700 -0.107 0.000 0.984 125 T N 1.912 116.525 114.554 0.099 0.000 2.738 125 T HA 0.267 4.616 4.350 -0.002 0.000 0.298 125 T C 0.145 174.877 174.700 0.052 0.000 0.962 125 T CA -0.266 61.876 62.100 0.070 0.000 0.972 125 T CB 0.153 69.068 68.868 0.078 0.000 0.928 125 T HN 0.089 nan 8.240 nan 0.000 0.474 126 V N 4.327 124.255 119.914 0.024 0.000 2.383 126 V HA 0.654 4.773 4.120 -0.002 0.000 0.275 126 V C 0.561 176.676 176.094 0.034 0.000 1.036 126 V CA -0.580 61.721 62.300 0.002 0.000 0.889 126 V CB 1.290 33.089 31.823 -0.040 0.000 0.985 126 V HN 0.955 nan 8.190 nan 0.000 0.459 127 T N 4.228 118.812 114.554 0.050 0.000 2.912 127 T HA 0.740 5.089 4.350 -0.002 0.000 0.299 127 T C -1.068 173.692 174.700 0.100 0.000 1.052 127 T CA -0.367 61.795 62.100 0.103 0.000 0.996 127 T CB 1.794 70.748 68.868 0.143 0.000 1.070 127 T HN 0.319 nan 8.240 nan 0.000 0.465 128 V N 4.789 124.785 119.914 0.137 0.000 2.919 128 V HA 0.935 5.054 4.120 -0.002 0.000 0.316 128 V C -1.198 174.976 176.094 0.133 0.000 1.077 128 V CA -0.720 61.627 62.300 0.078 0.000 0.977 128 V CB 1.650 33.573 31.823 0.166 0.000 1.039 128 V HN 1.083 nan 8.190 nan 0.000 0.441 129 Y N 1.499 121.767 120.300 -0.054 0.000 2.661 129 Y HA 0.695 5.242 4.550 -0.004 0.000 0.339 129 Y C -3.527 172.219 175.900 -0.257 0.000 1.186 129 Y CA -2.421 55.609 58.100 -0.116 0.000 1.137 129 Y CB 0.782 39.240 38.460 -0.003 0.000 1.354 129 Y HN 0.434 nan 8.280 nan 0.000 0.469 130 P HA 0.771 nan 4.420 nan 0.000 0.281 130 P C -1.018 176.353 177.300 0.118 0.000 1.264 130 P CA -0.171 62.839 63.100 -0.151 0.000 0.824 130 P CB 1.999 33.615 31.700 -0.141 0.000 1.092 131 T N -2.146 112.426 114.554 0.031 0.000 2.769 131 T HA 0.581 4.930 4.350 -0.002 0.000 0.306 131 T C 0.738 175.452 174.700 0.023 0.000 1.400 131 T CA -0.444 61.699 62.100 0.072 0.000 1.007 131 T CB 1.056 69.994 68.868 0.117 0.000 1.392 131 T HN 0.237 nan 8.240 nan 0.000 0.500 132 K N -0.085 120.333 120.400 0.029 0.000 2.108 132 K HA 0.564 4.883 4.320 -0.002 0.000 0.204 132 K C 2.021 178.623 176.600 0.004 0.000 1.036 132 K CA 2.614 58.910 56.287 0.016 0.000 0.965 132 K CB -1.716 nan 32.500 nan 0.000 0.804 132 K HN 1.843 nan 8.250 nan 0.000 0.454 133 T N -2.676 111.883 114.554 0.009 0.000 10.732 133 T HA -0.169 4.180 4.350 -0.002 0.000 0.396 133 T C 1.552 176.252 174.700 -0.001 0.000 1.605 133 T CA 4.005 66.106 62.100 0.003 0.000 2.571 133 T CB -2.023 nan 68.868 nan 0.000 2.779 133 T HN 1.641 nan 8.240 nan 0.000 1.025 134 Q N -0.076 119.723 119.800 -0.002 0.000 3.082 134 Q HA 0.852 5.191 4.340 -0.002 0.000 0.211 134 Q C 0.534 176.536 176.000 0.002 0.000 1.155 134 Q CA 1.105 56.907 55.803 -0.002 0.000 0.396 134 Q CB -0.918 nan 28.738 nan 0.000 5.496 134 Q HN 1.368 nan 8.270 nan 0.000 0.293 135 P HA 0.567 nan 4.420 nan 0.000 0.200 135 P C 0.779 178.084 177.300 0.009 0.000 1.007 135 P CA 4.543 67.645 63.100 0.005 0.000 0.916 135 P CB -0.789 nan 31.700 nan 0.000 0.696 136 L N -6.310 114.920 121.223 0.011 0.000 2.915 136 L HA 0.631 4.970 4.340 -0.002 0.000 0.312 136 L C 0.578 177.460 176.870 0.021 0.000 0.787 136 L CA 0.431 55.282 54.840 0.017 0.000 1.121 136 L CB -0.670 nan 42.059 nan 0.000 1.744 136 L HN 1.829 nan 8.230 nan 0.000 0.351 137 E N -1.051 119.164 120.200 0.026 0.000 4.675 137 E HA 0.542 4.891 4.350 -0.002 0.000 0.163 137 E C 0.650 177.272 176.600 0.036 0.000 1.720 137 E CA 2.984 59.400 56.400 0.028 0.000 1.052 137 E CB -2.620 nan 29.700 nan 0.000 1.047 137 E HN 3.846 nan 8.360 nan 0.000 0.344 138 H N -2.877 116.223 119.070 0.049 0.000 4.651 138 H HA 0.611 5.166 4.556 -0.002 0.000 0.076 138 H C 0.817 176.199 175.328 0.090 0.000 0.629 138 H CA 2.757 58.844 56.048 0.065 0.000 0.896 138 H CB -1.962 nan 29.762 nan 0.000 0.406 138 H HN 3.438 nan 8.280 nan 0.000 0.816 139 H N -0.065 119.048 119.070 0.073 0.000 3.280 139 H HA 0.568 5.123 4.556 -0.002 0.000 0.383 139 H C -0.118 175.235 175.328 0.042 0.000 1.452 139 H CA 0.992 57.081 56.048 0.068 0.000 1.944 139 H CB -1.420 nan 29.762 nan 0.000 2.496 139 H HN 2.076 nan 8.280 nan 0.000 0.504 140 N N 1.109 119.805 118.700 -0.008 0.000 2.142 140 N HA 0.267 5.006 4.740 -0.002 0.000 0.233 140 N C -0.436 175.009 175.510 -0.109 0.000 1.335 140 N CA 0.286 53.310 53.050 -0.043 0.000 0.837 140 N CB 0.760 39.230 38.487 -0.030 0.000 1.238 140 N HN 0.717 nan 8.380 nan 0.000 0.501 141 L N 1.440 122.583 121.223 -0.133 0.000 2.415 141 L HA 0.436 4.775 4.340 -0.002 0.000 0.268 141 L C -1.459 175.237 176.870 -0.291 0.000 0.984 141 L CA -0.971 53.755 54.840 -0.189 0.000 0.853 141 L CB 2.029 44.021 42.059 -0.112 0.000 1.215 141 L HN 0.016 nan 8.230 nan 0.000 0.419 142 L N 5.654 126.609 121.223 -0.448 0.000 2.255 142 L HA 0.450 4.789 4.340 -0.002 0.000 0.289 142 L C -0.604 176.010 176.870 -0.427 0.000 1.046 142 L CA -0.086 54.390 54.840 -0.607 0.000 0.816 142 L CB 1.479 42.999 42.059 -0.898 0.000 1.197 142 L HN 0.205 nan 8.230 nan 0.000 0.427 143 V N 5.177 124.838 119.914 -0.422 0.000 2.383 143 V HA 0.236 4.355 4.120 -0.002 0.000 0.275 143 V C 0.019 175.992 176.094 -0.202 0.000 1.036 143 V CA -0.535 61.549 62.300 -0.360 0.000 0.889 143 V CB 1.199 32.530 31.823 -0.819 0.000 0.985 143 V HN 0.914 nan 8.190 nan 0.000 0.459 144 c N 5.427 124.071 118.600 0.073 0.000 2.239 144 c HA 0.564 5.133 4.570 -0.002 0.000 0.325 144 c C 0.774 174.800 174.090 -0.106 0.000 1.231 144 c CA -0.340 55.934 56.329 -0.091 0.000 1.652 144 c CB -0.070 42.180 42.510 -0.433 0.000 2.284 144 c HN 0.911 nan 8.230 nan 0.000 0.499 145 S N 4.875 120.537 115.700 -0.062 0.000 2.422 145 S HA 0.620 5.089 4.470 -0.002 0.000 0.298 145 S C -0.639 173.978 174.600 0.028 0.000 1.118 145 S CA -0.392 57.824 58.200 0.027 0.000 1.083 145 S CB 0.425 63.711 63.200 0.143 0.000 0.971 145 S HN 0.691 nan 8.310 nan 0.000 0.478 146 V N 5.852 125.787 119.914 0.035 0.000 2.350 146 V HA 0.613 4.732 4.120 -0.002 0.000 0.285 146 V C 0.118 176.365 176.094 0.255 0.000 1.014 146 V CA -0.505 61.822 62.300 0.044 0.000 0.831 146 V CB 1.113 32.854 31.823 -0.136 0.000 1.000 146 V HN 0.962 nan 8.190 nan 0.000 0.433 147 S N 2.199 118.057 115.700 0.262 0.000 2.671 147 S HA 0.677 5.146 4.470 -0.002 0.000 0.299 147 S C -0.371 174.393 174.600 0.274 0.000 1.116 147 S CA -0.486 57.881 58.200 0.278 0.000 0.912 147 S CB 1.714 64.997 63.200 0.138 0.000 1.130 147 S HN 0.881 nan 8.310 nan 0.000 0.501 148 D N -0.066 120.389 120.400 0.090 0.000 2.904 148 D HA -0.149 4.490 4.640 -0.002 0.000 0.231 148 D C -0.540 175.851 176.300 0.152 0.000 1.185 148 D CA 1.468 55.495 54.000 0.045 0.000 0.783 148 D CB -1.774 39.066 40.800 0.067 0.000 0.961 148 D HN 0.725 nan 8.370 nan 0.000 0.409 149 F N -0.240 119.780 119.950 0.117 0.000 2.643 149 F HA 0.799 5.325 4.527 -0.003 0.000 0.314 149 F C -1.338 174.685 175.800 0.372 0.000 1.096 149 F CA -1.395 56.672 58.000 0.112 0.000 0.953 149 F CB 1.323 40.214 39.000 -0.182 0.000 1.345 149 F HN -0.035 nan 8.300 nan 0.000 0.468 150 Y N 1.830 122.437 120.300 0.512 0.000 2.521 150 Y HA 0.518 5.067 4.550 -0.002 0.000 0.328 150 Y C -2.955 173.310 175.900 0.608 0.000 1.151 150 Y CA -1.936 56.505 58.100 0.567 0.000 1.054 150 Y CB 2.631 41.315 38.460 0.374 0.000 1.338 150 Y HN 0.549 nan 8.280 nan 0.000 0.453 151 P HA 0.180 nan 4.420 nan 0.000 0.289 151 P C 0.345 177.607 177.300 -0.063 0.000 1.299 151 P CA 0.421 63.294 63.100 -0.379 0.000 0.766 151 P CB 1.046 32.547 31.700 -0.333 0.000 1.226 152 G N 0.130 108.580 108.800 -0.584 0.000 2.443 152 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.219 152 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.219 152 G C 0.781 175.482 174.900 -0.333 0.000 1.131 152 G CA 0.056 44.572 45.100 -0.974 0.000 0.775 152 G HN 0.747 nan 8.290 nan 0.000 0.547 153 N N 0.415 119.008 118.700 -0.179 0.000 2.475 153 N HA 0.263 5.002 4.740 -0.002 0.000 0.267 153 N C -0.670 174.835 175.510 -0.008 0.000 1.169 153 N CA 0.074 53.065 53.050 -0.098 0.000 0.947 153 N CB 1.806 40.242 38.487 -0.084 0.000 1.061 153 N HN 0.318 nan 8.380 nan 0.000 0.466 154 I N -0.500 120.033 120.570 -0.063 0.000 2.947 154 I HA 0.256 4.425 4.170 -0.002 0.000 0.301 154 I C -1.744 174.298 176.117 -0.123 0.000 1.453 154 I CA -0.664 60.587 61.300 -0.082 0.000 0.984 154 I CB 2.314 40.148 38.000 -0.278 0.000 1.333 154 I HN 0.403 nan 8.210 nan 0.000 0.475 155 E N 4.924 125.053 120.200 -0.118 0.000 2.187 155 E HA 0.534 4.883 4.350 -0.002 0.000 0.268 155 E C -1.481 175.029 176.600 -0.151 0.000 0.896 155 E CA -0.568 55.765 56.400 -0.112 0.000 0.766 155 E CB 2.741 32.401 29.700 -0.067 0.000 1.142 155 E HN 0.369 nan 8.360 nan 0.000 0.408 156 V N 4.063 123.872 119.914 -0.174 0.000 2.447 156 V HA 0.420 4.539 4.120 -0.002 0.000 0.292 156 V C -0.127 175.811 176.094 -0.260 0.000 1.021 156 V CA -0.715 61.437 62.300 -0.245 0.000 0.850 156 V CB 1.487 33.136 31.823 -0.290 0.000 1.005 156 V HN 0.471 nan 8.190 nan 0.000 0.426 157 R N 2.855 123.202 120.500 -0.256 0.000 2.732 157 R HA 0.583 4.921 4.340 -0.002 0.000 0.278 157 R C -1.529 174.542 176.300 -0.382 0.000 0.976 157 R CA -0.485 55.443 56.100 -0.287 0.000 0.963 157 R CB 2.377 32.557 30.300 -0.200 0.000 1.150 157 R HN 0.629 nan 8.270 nan 0.000 0.478 158 W N 2.078 123.123 121.300 -0.425 0.000 2.532 158 W HA 0.426 5.084 4.660 -0.004 0.000 0.321 158 W C -0.968 175.241 176.519 -0.517 0.000 1.037 158 W CA -0.496 56.660 57.345 -0.314 0.000 1.220 158 W CB 1.216 30.527 29.460 -0.248 0.000 1.361 158 W HN 0.360 nan 8.180 nan 0.000 0.468 159 F N 2.829 123.010 119.950 0.385 0.000 2.507 159 F HA 0.459 4.986 4.527 -0.000 0.000 0.325 159 F C 0.212 176.171 175.800 0.265 0.000 1.116 159 F CA -1.168 56.975 58.000 0.239 0.000 0.930 159 F CB 1.746 40.853 39.000 0.179 0.000 1.146 159 F HN 0.104 nan 8.300 nan 0.000 0.447 160 R N 3.512 124.226 120.500 0.356 0.000 2.239 160 R HA 0.283 4.622 4.340 -0.002 0.000 0.332 160 R C -0.283 176.195 176.300 0.296 0.000 0.988 160 R CA -0.221 56.101 56.100 0.370 0.000 0.859 160 R CB 0.088 30.523 30.300 0.225 0.000 1.148 160 R HN 0.835 nan 8.270 nan 0.000 0.482 161 N N 3.193 122.056 118.700 0.272 0.000 2.721 161 N HA -0.224 4.515 4.740 -0.002 0.000 0.249 161 N C 0.588 176.187 175.510 0.148 0.000 1.072 161 N CA 1.433 54.580 53.050 0.161 0.000 0.710 161 N CB -1.146 37.411 38.487 0.117 0.000 0.993 161 N HN 1.061 nan 8.380 nan 0.000 0.547 162 G N -1.317 107.599 108.800 0.192 0.000 2.217 162 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.246 162 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.246 162 G C -0.072 174.981 174.900 0.256 0.000 0.990 162 G CA 0.603 45.788 45.100 0.142 0.000 0.627 162 G HN 0.487 nan 8.290 nan 0.000 0.522 163 K N 1.050 121.625 120.400 0.291 0.000 2.235 163 K HA 0.442 4.761 4.320 -0.002 0.000 0.266 163 K C 0.012 176.777 176.600 0.276 0.000 0.980 163 K CA -0.580 55.865 56.287 0.264 0.000 0.849 163 K CB 1.843 34.431 32.500 0.147 0.000 1.098 163 K HN 0.338 nan 8.250 nan 0.000 0.445 164 E N 3.308 123.628 120.200 0.200 0.000 2.366 164 E HA -0.057 4.292 4.350 -0.002 0.000 0.266 164 E C -0.592 175.921 176.600 -0.146 0.000 1.015 164 E CA -0.147 56.117 56.400 -0.226 0.000 0.906 164 E CB 0.619 30.146 29.700 -0.289 0.000 0.979 164 E HN 0.287 nan 8.360 nan 0.000 0.443 165 E N 4.561 124.652 120.200 -0.181 0.000 2.180 165 E HA 0.046 4.395 4.350 -0.002 0.000 0.283 165 E C -0.103 176.433 176.600 -0.107 0.000 1.061 165 E CA 0.091 56.422 56.400 -0.115 0.000 0.861 165 E CB 1.224 30.844 29.700 -0.133 0.000 1.056 165 E HN 0.501 nan 8.360 nan 0.000 0.407 166 K N 0.763 121.115 120.400 -0.079 0.000 2.355 166 K HA 0.082 4.401 4.320 -0.002 0.000 0.198 166 K C 0.547 177.116 176.600 -0.052 0.000 1.039 166 K CA 0.322 56.570 56.287 -0.064 0.000 1.075 166 K CB 0.693 33.163 32.500 -0.050 0.000 0.870 166 K HN 0.463 nan 8.250 nan 0.000 0.540 167 T N -3.470 111.048 114.554 -0.059 0.000 2.907 167 T HA 0.518 4.867 4.350 -0.002 0.000 0.290 167 T C 0.841 175.496 174.700 -0.076 0.000 1.066 167 T CA -0.230 61.837 62.100 -0.056 0.000 1.012 167 T CB 1.847 70.686 68.868 -0.048 0.000 1.184 167 T HN 0.151 nan 8.240 nan 0.000 0.522 168 G N 0.381 109.137 108.800 -0.073 0.000 2.153 168 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.252 168 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.252 168 G C 0.003 174.840 174.900 -0.105 0.000 0.994 168 G CA 0.014 45.055 45.100 -0.098 0.000 0.698 168 G HN 0.747 nan 8.290 nan 0.000 0.521 169 I N 0.402 120.935 120.570 -0.063 0.000 2.428 169 I HA 0.617 4.786 4.170 -0.002 0.000 0.296 169 I C 0.524 176.628 176.117 -0.021 0.000 0.985 169 I CA -1.127 60.158 61.300 -0.025 0.000 1.260 169 I CB 1.452 39.461 38.000 0.015 0.000 1.389 169 I HN -0.098 nan 8.210 nan 0.000 0.484 170 V N 4.193 124.103 119.914 -0.007 0.000 2.686 170 V HA 0.493 4.612 4.120 -0.002 0.000 0.306 170 V C -0.162 175.937 176.094 0.008 0.000 1.065 170 V CA -0.515 61.780 62.300 -0.009 0.000 0.894 170 V CB 2.051 33.860 31.823 -0.024 0.000 1.004 170 V HN 0.866 nan 8.190 nan 0.000 0.424 171 S N 1.759 117.462 115.700 0.004 0.000 2.566 171 S HA 0.557 5.026 4.470 -0.002 0.000 0.298 171 S C 0.903 175.509 174.600 0.010 0.000 1.083 171 S CA 0.262 58.467 58.200 0.008 0.000 0.978 171 S CB 2.112 65.311 63.200 -0.001 0.000 1.073 171 S HN 1.026 nan 8.310 nan 0.000 0.491 172 T N 0.324 114.889 114.554 0.018 0.000 3.044 172 T HA 0.530 4.879 4.350 -0.002 0.000 0.250 172 T C 1.148 175.862 174.700 0.024 0.000 1.081 172 T CA 0.655 62.769 62.100 0.023 0.000 1.040 172 T CB -0.659 68.229 68.868 0.034 0.000 0.962 172 T HN 1.735 nan 8.240 nan 0.000 0.506 173 G N 1.206 110.019 108.800 0.022 0.000 2.685 173 G HA2 -0.004 3.955 3.960 -0.002 0.000 0.387 173 G HA3 -0.004 3.955 3.960 -0.002 0.000 0.387 173 G C -0.890 174.035 174.900 0.041 0.000 1.324 173 G CA -0.509 44.604 45.100 0.021 0.000 0.878 173 G HN 0.765 nan 8.290 nan 0.000 0.527 174 L N 0.713 121.957 121.223 0.035 0.000 2.334 174 L HA 0.587 4.926 4.340 -0.002 0.000 0.286 174 L C 0.561 177.500 176.870 0.115 0.000 1.108 174 L CA -0.450 54.425 54.840 0.058 0.000 0.875 174 L CB 0.742 42.778 42.059 -0.038 0.000 1.246 174 L HN 0.637 nan 8.230 nan 0.000 0.439 175 V N 5.940 125.935 119.914 0.136 0.000 2.427 175 V HA 0.287 4.406 4.120 -0.002 0.000 0.268 175 V C 0.593 176.776 176.094 0.148 0.000 1.046 175 V CA -0.470 61.895 62.300 0.108 0.000 0.970 175 V CB 0.561 32.420 31.823 0.059 0.000 1.001 175 V HN 0.756 nan 8.190 nan 0.000 0.476 176 R N 4.434 124.991 120.500 0.094 0.000 2.254 176 R HA 0.269 4.608 4.340 -0.002 0.000 0.318 176 R C 0.327 176.510 176.300 -0.196 0.000 1.031 176 R CA -0.476 55.550 56.100 -0.123 0.000 0.905 176 R CB 0.565 30.811 30.300 -0.090 0.000 1.050 176 R HN 0.682 nan 8.270 nan 0.000 0.456 177 N N 2.879 121.403 118.700 -0.294 0.000 2.336 177 N HA 0.077 4.816 4.740 -0.002 0.000 0.189 177 N C 0.935 176.328 175.510 -0.194 0.000 1.113 177 N CA 0.833 53.765 53.050 -0.197 0.000 0.858 177 N CB 0.975 39.361 38.487 -0.168 0.000 0.970 177 N HN 0.948 nan 8.380 nan 0.000 0.471 178 G N 1.838 110.475 108.800 -0.271 0.000 2.245 178 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.264 178 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.264 178 G C 0.195 174.975 174.900 -0.201 0.000 0.985 178 G CA 0.698 45.651 45.100 -0.245 0.000 0.625 178 G HN 0.539 nan 8.290 nan 0.000 0.536 179 D N -1.212 119.097 120.400 -0.151 0.000 2.738 179 D HA 0.271 4.910 4.640 -0.002 0.000 0.246 179 D C 0.619 176.975 176.300 0.094 0.000 1.270 179 D CA -0.887 53.114 54.000 0.002 0.000 0.833 179 D CB -0.977 39.814 40.800 -0.016 0.000 1.040 179 D HN 0.658 nan 8.370 nan 0.000 0.487 180 W N 0.509 121.658 121.300 -0.252 0.000 5.121 180 W HA -0.228 4.433 4.660 0.002 0.000 0.372 180 W C 0.020 176.386 176.519 -0.255 0.000 1.394 180 W CA 0.982 58.146 57.345 -0.302 0.000 0.885 180 W CB -2.640 26.591 29.460 -0.383 0.000 2.520 180 W HN 0.373 nan 8.180 nan 0.000 1.455 181 T N -2.986 111.431 114.554 -0.227 0.000 2.982 181 T HA 0.752 5.101 4.350 -0.002 0.000 0.321 181 T C -0.413 173.963 174.700 -0.539 0.000 1.229 181 T CA -1.003 60.969 62.100 -0.214 0.000 1.044 181 T CB 1.706 70.514 68.868 -0.100 0.000 1.184 181 T HN -0.046 nan 8.240 nan 0.000 0.477 182 F N 1.103 120.715 119.950 -0.563 0.000 2.544 182 F HA 0.836 5.360 4.527 -0.005 0.000 0.378 182 F C 0.510 175.812 175.800 -0.830 0.000 1.112 182 F CA -0.693 56.864 58.000 -0.738 0.000 1.115 182 F CB 1.435 39.876 39.000 -0.932 0.000 1.436 182 F HN 0.947 nan 8.300 nan 0.000 0.496 183 Q N -0.701 118.966 119.800 -0.221 0.000 2.647 183 Q HA 0.605 4.944 4.340 -0.002 0.000 0.283 183 Q C -1.573 174.560 176.000 0.222 0.000 0.943 183 Q CA -0.965 54.885 55.803 0.078 0.000 0.813 183 Q CB 2.352 31.114 28.738 0.040 0.000 1.477 183 Q HN 0.721 nan 8.270 nan 0.000 0.393 184 T N 0.389 115.097 114.554 0.256 0.000 2.775 184 T HA 0.591 4.940 4.350 -0.002 0.000 0.320 184 T C -2.052 172.704 174.700 0.095 0.000 1.597 184 T CA -0.605 61.590 62.100 0.159 0.000 1.022 184 T CB 1.403 70.370 68.868 0.164 0.000 1.485 184 T HN 0.596 nan 8.240 nan 0.000 0.494 185 L N 2.351 123.606 121.223 0.054 0.000 2.410 185 L HA 0.808 5.147 4.340 -0.002 0.000 0.270 185 L C -0.973 175.904 176.870 0.012 0.000 0.983 185 L CA -1.147 53.709 54.840 0.027 0.000 0.822 185 L CB 2.358 44.441 42.059 0.041 0.000 1.285 185 L HN 0.412 nan 8.230 nan 0.000 0.409 186 V N 3.958 123.873 119.914 0.003 0.000 2.376 186 V HA 0.482 4.601 4.120 -0.002 0.000 0.287 186 V C -0.028 176.192 176.094 0.211 0.000 1.015 186 V CA -0.264 62.064 62.300 0.046 0.000 0.834 186 V CB 1.722 33.511 31.823 -0.056 0.000 1.001 186 V HN 0.720 nan 8.190 nan 0.000 0.428 187 M N 5.502 125.194 119.600 0.154 0.000 2.537 187 M HA 0.627 5.106 4.480 -0.002 0.000 0.324 187 M C -1.115 175.165 176.300 -0.034 0.000 1.187 187 M CA -0.839 54.512 55.300 0.085 0.000 0.993 187 M CB 2.048 34.626 32.600 -0.036 0.000 1.666 187 M HN 0.394 nan 8.290 nan 0.000 0.461 188 L N 2.104 123.108 121.223 -0.365 0.000 2.362 188 L HA 0.470 4.809 4.340 -0.002 0.000 0.275 188 L C -0.975 175.626 176.870 -0.449 0.000 0.998 188 L CA -0.393 54.099 54.840 -0.580 0.000 0.820 188 L CB 1.742 43.037 42.059 -1.274 0.000 1.270 188 L HN 0.660 nan 8.230 nan 0.000 0.415 189 E N 3.047 123.060 120.200 -0.312 0.000 2.194 189 E HA 0.535 4.884 4.350 -0.002 0.000 0.284 189 E C -0.684 175.766 176.600 -0.252 0.000 1.035 189 E CA -0.264 56.001 56.400 -0.226 0.000 0.836 189 E CB 1.220 30.832 29.700 -0.146 0.000 1.070 189 E HN 0.590 nan 8.360 nan 0.000 0.401 190 T N 1.280 115.705 114.554 -0.216 0.000 2.886 190 T HA 0.224 4.573 4.350 -0.002 0.000 0.330 190 T C -1.583 173.092 174.700 -0.041 0.000 1.488 190 T CA -0.638 61.360 62.100 -0.171 0.000 1.054 190 T CB 1.315 69.974 68.868 -0.348 0.000 1.348 190 T HN 0.143 nan 8.240 nan 0.000 0.489 191 V N 5.430 125.357 119.914 0.022 0.000 2.259 191 V HA 0.361 4.480 4.120 -0.002 0.000 0.267 191 V C -2.252 173.930 176.094 0.147 0.000 1.051 191 V CA -1.675 60.666 62.300 0.069 0.000 0.830 191 V CB 0.649 32.496 31.823 0.040 0.000 1.080 191 V HN 0.705 nan 8.190 nan 0.000 0.467 192 P HA 0.055 nan 4.420 nan 0.000 0.258 192 P C -0.389 176.976 177.300 0.109 0.000 1.187 192 P CA 0.307 63.568 63.100 0.268 0.000 0.767 192 P CB 0.230 32.138 31.700 0.347 0.000 0.770 193 Q N 2.270 122.106 119.800 0.061 0.000 2.400 193 Q HA 0.218 4.557 4.340 -0.002 0.000 0.255 193 Q C -0.125 175.839 176.000 -0.060 0.000 1.008 193 Q CA -0.287 55.521 55.803 0.008 0.000 0.841 193 Q CB 0.989 29.744 28.738 0.027 0.000 1.220 193 Q HN 0.339 nan 8.270 nan 0.000 0.474 194 S N 1.098 116.757 115.700 -0.070 0.000 2.931 194 S HA 0.180 4.649 4.470 -0.002 0.000 0.342 194 S C 1.240 175.781 174.600 -0.098 0.000 1.220 194 S CA 1.086 59.222 58.200 -0.106 0.000 1.045 194 S CB 0.032 63.184 63.200 -0.080 0.000 0.758 194 S HN 0.920 nan 8.310 nan 0.000 0.508 195 G N 2.842 111.563 108.800 -0.132 0.000 2.255 195 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.196 195 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.196 195 G C -0.353 174.478 174.900 -0.115 0.000 0.998 195 G CA -0.507 44.532 45.100 -0.102 0.000 0.656 195 G HN 0.626 nan 8.290 nan 0.000 0.490 196 E N 0.402 120.497 120.200 -0.174 0.000 2.249 196 E HA 0.521 4.870 4.350 -0.002 0.000 0.280 196 E C -0.458 175.934 176.600 -0.347 0.000 1.016 196 E CA -0.553 55.719 56.400 -0.215 0.000 0.830 196 E CB 2.438 31.995 29.700 -0.238 0.000 1.081 196 E HN 0.119 nan 8.360 nan 0.000 0.395 197 V N 4.289 124.097 119.914 -0.177 0.000 2.350 197 V HA 0.219 4.338 4.120 -0.002 0.000 0.285 197 V C -0.758 175.423 176.094 0.146 0.000 1.014 197 V CA -0.772 61.477 62.300 -0.085 0.000 0.831 197 V CB 0.003 31.827 31.823 0.002 0.000 1.000 197 V HN 0.610 nan 8.190 nan 0.000 0.433 198 Y N 2.355 122.811 120.300 0.260 0.000 2.313 198 Y HA 0.554 5.103 4.550 -0.001 0.000 0.332 198 Y C 0.760 176.927 175.900 0.445 0.000 1.071 198 Y CA -0.702 57.599 58.100 0.335 0.000 1.169 198 Y CB 1.835 40.477 38.460 0.305 0.000 1.192 198 Y HN 0.517 nan 8.280 nan 0.000 0.487 199 T N 2.718 117.683 114.554 0.684 0.000 2.937 199 T HA 0.152 4.501 4.350 -0.002 0.000 0.297 199 T C -0.948 174.032 174.700 0.467 0.000 0.991 199 T CA -0.584 61.831 62.100 0.524 0.000 0.990 199 T CB 0.832 69.889 68.868 0.315 0.000 0.991 199 T HN 0.742 nan 8.240 nan 0.000 0.440 200 c N 4.064 122.717 118.600 0.088 0.000 2.527 200 c HA 0.576 5.145 4.570 -0.002 0.000 0.396 200 c C 0.308 174.304 174.090 -0.156 0.000 1.289 200 c CA -0.128 55.902 56.329 -0.499 0.000 2.047 200 c CB -0.334 41.660 42.510 -0.859 0.000 2.568 200 c HN 0.981 nan 8.230 nan 0.000 0.573 201 Q N 4.188 123.917 119.800 -0.119 0.000 2.333 201 Q HA 0.704 5.043 4.340 -0.002 0.000 0.267 201 Q C -1.736 174.201 176.000 -0.104 0.000 1.012 201 Q CA -0.520 55.281 55.803 -0.004 0.000 0.824 201 Q CB 1.657 30.539 28.738 0.239 0.000 1.290 201 Q HN 0.672 nan 8.270 nan 0.000 0.449 202 V N 4.039 123.894 119.914 -0.097 0.000 2.443 202 V HA 0.386 4.505 4.120 -0.002 0.000 0.293 202 V C -0.905 175.144 176.094 -0.074 0.000 1.021 202 V CA -0.702 61.521 62.300 -0.129 0.000 0.848 202 V CB 1.615 33.335 31.823 -0.172 0.000 0.998 202 V HN 0.846 nan 8.190 nan 0.000 0.424 203 E N 4.244 124.405 120.200 -0.064 0.000 2.183 203 E HA 0.644 4.993 4.350 -0.002 0.000 0.271 203 E C -0.988 175.626 176.600 0.023 0.000 0.919 203 E CA -0.699 55.689 56.400 -0.019 0.000 0.781 203 E CB 2.591 32.279 29.700 -0.019 0.000 1.140 203 E HN 0.768 nan 8.360 nan 0.000 0.402 204 H N 2.545 121.561 119.070 -0.089 0.000 3.112 204 H HA 0.111 4.666 4.556 -0.001 0.000 0.347 204 H C -2.429 172.880 175.328 -0.032 0.000 1.188 204 H CA -1.756 54.239 56.048 -0.088 0.000 1.240 204 H CB 2.391 32.073 29.762 -0.134 0.000 1.920 204 H HN 0.174 nan 8.280 nan 0.000 0.535 205 P HA -0.192 nan 4.420 nan 0.000 0.218 205 P C 1.167 178.333 177.300 -0.223 0.000 1.147 205 P CA 2.132 65.021 63.100 -0.352 0.000 0.827 205 P CB 0.146 31.622 31.700 -0.373 0.000 0.778 206 S N -2.303 113.258 115.700 -0.232 0.000 2.631 206 S HA 0.105 4.574 4.470 -0.002 0.000 0.217 206 S C 0.394 175.060 174.600 0.109 0.000 0.958 206 S CA -0.092 58.151 58.200 0.073 0.000 0.920 206 S CB -0.856 62.526 63.200 0.303 0.000 0.776 206 S HN 0.003 nan 8.310 nan 0.000 0.517 207 L N 1.936 123.198 121.223 0.065 0.000 2.356 207 L HA 0.398 4.737 4.340 -0.002 0.000 0.277 207 L C 1.605 178.488 176.870 0.022 0.000 0.996 207 L CA -0.504 54.370 54.840 0.057 0.000 0.822 207 L CB 1.998 44.097 42.059 0.066 0.000 1.256 207 L HN 0.265 nan 8.230 nan 0.000 0.413 208 T N -1.520 113.047 114.554 0.022 0.000 2.674 208 T HA -0.048 4.301 4.350 -0.002 0.000 0.265 208 T C 0.384 175.088 174.700 0.006 0.000 1.039 208 T CA 0.898 63.005 62.100 0.012 0.000 1.150 208 T CB -0.034 68.842 68.868 0.014 0.000 0.864 208 T HN 0.449 nan 8.240 nan 0.000 0.427 209 D N 1.707 122.111 120.400 0.008 0.000 2.481 209 D HA 0.541 5.180 4.640 -0.002 0.000 0.244 209 D C -2.869 173.431 176.300 0.000 0.000 1.057 209 D CA -2.129 51.872 54.000 0.001 0.000 0.848 209 D CB 1.446 42.245 40.800 -0.002 0.000 1.388 209 D HN 0.082 nan 8.370 nan 0.000 0.475 210 P HA 0.025 nan 4.420 nan 0.000 0.264 210 P C -0.471 176.820 177.300 -0.015 0.000 1.193 210 P CA -0.027 63.066 63.100 -0.011 0.000 0.763 210 P CB 0.514 32.207 31.700 -0.012 0.000 0.810 211 V N 3.445 123.347 119.914 -0.019 0.000 2.775 211 V HA 0.421 4.540 4.120 -0.002 0.000 0.299 211 V C 0.849 176.926 176.094 -0.028 0.000 1.062 211 V CA 0.141 62.429 62.300 -0.020 0.000 1.063 211 V CB 1.134 32.942 31.823 -0.024 0.000 0.994 211 V HN 0.742 nan 8.190 nan 0.000 0.483 212 T N 0.843 115.389 114.554 -0.015 0.000 2.896 212 T HA 0.812 5.161 4.350 -0.002 0.000 0.297 212 T C -1.173 173.538 174.700 0.018 0.000 1.108 212 T CA -0.701 61.396 62.100 -0.005 0.000 1.004 212 T CB 1.935 70.802 68.868 -0.003 0.000 1.159 212 T HN 0.421 nan 8.240 nan 0.000 0.499 213 V N 2.042 121.982 119.914 0.045 0.000 2.711 213 V HA 0.456 4.575 4.120 -0.002 0.000 0.304 213 V C -0.671 175.530 176.094 0.179 0.000 1.097 213 V CA -0.860 61.495 62.300 0.091 0.000 0.906 213 V CB 1.845 33.708 31.823 0.067 0.000 1.015 213 V HN 1.046 nan 8.190 nan 0.000 0.427 214 E N 2.835 123.156 120.200 0.201 0.000 2.222 214 E HA 0.648 4.997 4.350 -0.002 0.000 0.267 214 E C -1.191 175.629 176.600 0.366 0.000 0.963 214 E CA -0.660 55.901 56.400 0.269 0.000 0.837 214 E CB 2.906 32.706 29.700 0.166 0.000 1.183 214 E HN 0.598 nan 8.360 nan 0.000 0.403 215 W N 0.000 121.400 121.300 0.167 0.000 2.388 215 W HA 0.000 4.661 4.660 0.002 0.000 0.303 215 W CA 0.000 57.420 57.345 0.125 0.000 1.226 215 W CB 0.000 29.581 29.460 0.202 0.000 1.126 215 W HN 0.000 nan 8.180 nan 0.000 0.535