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 1ltv_1_A DATA FIRST_RESID 9 DATA SEQUENCE VPDITTRKNV GLSHDANDFT LPQPLDRYSA EDHATWATLY QRQCKLLPGR DATA SEQUENCE ACDEFLEGLE RLEVDADRVP DFNKLNEKLM AATGWKIVAV PGLIPDDVFF DATA SEQUENCE EHLANRRFPV TWWLREPHQL DYLQEPDVFH DLFGHVPLLI NPVFADYLEA DATA SEQUENCE YGKGGVKAKA LGALPMLARL YWYTVEFGLI NTPAGMRIYG AGILSSKSES DATA SEQUENCE IYCLDSASPN RVGFDLMRIM NTRYRIDTFQ KTYFVIDSFK QLFDATAPDF DATA SEQUENCE APLYLQLADA QPWGAGDIAP DDLVL 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.088 176.094 -0.010 0.000 1.182 9 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 9 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 10 P HA 0.473 nan 4.420 nan 0.000 0.275 10 P C -0.840 176.439 177.300 -0.035 0.000 1.227 10 P CA -0.153 62.934 63.100 -0.021 0.000 0.781 10 P CB 0.998 32.683 31.700 -0.026 0.000 0.906 11 D N 0.814 121.192 120.400 -0.036 0.000 2.377 11 D HA -0.007 4.603 4.640 -0.050 0.000 0.245 11 D C 1.203 177.418 176.300 -0.142 0.000 1.196 11 D CA -0.675 53.291 54.000 -0.056 0.000 0.962 11 D CB 0.734 41.522 40.800 -0.021 0.000 1.127 11 D HN 0.367 nan 8.370 nan 0.000 0.471 12 I N -0.404 120.031 120.570 -0.225 0.000 2.361 12 I HA -0.287 3.853 4.170 -0.050 0.000 0.251 12 I C 1.543 177.232 176.117 -0.713 0.000 1.133 12 I CA 1.373 62.384 61.300 -0.482 0.000 1.413 12 I CB -0.120 37.509 38.000 -0.619 0.000 1.073 12 I HN 0.431 nan 8.210 nan 0.000 0.424 13 T N 0.469 114.729 114.554 -0.489 0.000 2.684 13 T HA -0.196 4.124 4.350 -0.050 0.000 0.267 13 T C 1.747 176.345 174.700 -0.169 0.000 1.036 13 T CA 2.300 64.224 62.100 -0.292 0.000 1.148 13 T CB -0.504 68.433 68.868 0.114 0.000 0.863 13 T HN 0.463 nan 8.240 nan 0.000 0.436 14 T N 1.974 116.472 114.554 -0.094 0.000 2.708 14 T HA -0.075 4.245 4.350 -0.050 0.000 0.266 14 T C 2.158 176.822 174.700 -0.060 0.000 1.037 14 T CA 1.043 63.124 62.100 -0.031 0.000 1.146 14 T CB -0.200 68.660 68.868 -0.014 0.000 0.865 14 T HN 0.383 nan 8.240 nan 0.000 0.435 15 R N 0.892 121.317 120.500 -0.125 0.000 2.081 15 R HA -0.011 4.299 4.340 -0.050 0.000 0.235 15 R C 2.548 178.789 176.300 -0.099 0.000 1.131 15 R CA 0.913 56.950 56.100 -0.105 0.000 0.960 15 R CB -0.114 30.109 30.300 -0.127 0.000 0.856 15 R HN 0.212 nan 8.270 nan 0.000 0.436 16 K N 0.449 120.714 120.400 -0.225 0.000 2.148 16 K HA -0.031 4.258 4.320 -0.050 0.000 0.204 16 K C 1.246 177.977 176.600 0.218 0.000 1.050 16 K CA 0.880 57.083 56.287 -0.140 0.000 0.942 16 K CB -0.122 31.981 32.500 -0.662 0.000 0.724 16 K HN 0.255 nan 8.250 nan 0.000 0.446 17 N N 1.566 120.382 118.700 0.193 0.000 2.322 17 N HA -0.016 4.693 4.740 -0.050 0.000 0.194 17 N C 0.078 175.690 175.510 0.169 0.000 1.126 17 N CA 0.042 53.279 53.050 0.313 0.000 0.845 17 N CB 0.413 39.102 38.487 0.337 0.000 0.976 17 N HN -0.018 nan 8.380 nan 0.000 0.475 18 V N -1.104 118.872 119.914 0.104 0.000 2.644 18 V HA 0.254 4.344 4.120 -0.050 0.000 0.305 18 V C 1.405 177.528 176.094 0.048 0.000 1.053 18 V CA 0.160 62.496 62.300 0.059 0.000 1.186 18 V CB -0.002 31.841 31.823 0.033 0.000 0.895 18 V HN 0.391 nan 8.190 nan 0.000 0.490 19 G N 2.824 111.641 108.800 0.028 0.000 2.148 19 G HA2 -0.192 3.737 3.960 -0.050 0.000 0.254 19 G HA3 -0.192 3.737 3.960 -0.050 0.000 0.254 19 G C -0.476 174.422 174.900 -0.004 0.000 0.981 19 G CA 0.382 45.485 45.100 0.005 0.000 0.670 19 G HN 1.061 nan 8.290 nan 0.000 0.528 20 L N 1.332 122.569 121.223 0.024 0.000 2.341 20 L HA 0.780 5.090 4.340 -0.050 0.000 0.278 20 L C 0.480 177.370 176.870 0.033 0.000 1.005 20 L CA -0.457 54.391 54.840 0.014 0.000 0.818 20 L CB 1.986 44.069 42.059 0.040 0.000 1.259 20 L HN 0.110 nan 8.230 nan 0.000 0.418 21 S N 2.329 118.023 115.700 -0.010 0.000 2.730 21 S HA 0.694 5.133 4.470 -0.050 0.000 0.284 21 S C -0.877 173.735 174.600 0.021 0.000 1.153 21 S CA -0.503 57.661 58.200 -0.059 0.000 0.995 21 S CB 1.106 64.247 63.200 -0.099 0.000 1.058 21 S HN 0.745 nan 8.310 nan 0.000 0.552 22 H N -0.537 118.515 119.070 -0.030 0.000 3.046 22 H HA 0.333 4.859 4.556 -0.050 0.000 0.363 22 H C -1.581 173.690 175.328 -0.096 0.000 1.203 22 H CA -0.766 55.267 56.048 -0.026 0.000 1.169 22 H CB 0.958 30.727 29.762 0.012 0.000 1.851 22 H HN 0.568 nan 8.280 nan 0.000 0.546 23 D N 1.271 121.747 120.400 0.127 0.000 2.533 23 D HA -0.007 4.602 4.640 -0.050 0.000 0.236 23 D C 1.105 177.408 176.300 0.005 0.000 1.137 23 D CA 0.703 54.734 54.000 0.052 0.000 0.867 23 D CB 1.168 42.030 40.800 0.104 0.000 1.170 23 D HN 0.663 nan 8.370 nan 0.000 0.474 24 A N 4.393 127.160 122.820 -0.089 0.000 2.019 24 A HA -0.228 4.061 4.320 -0.050 0.000 0.219 24 A C 1.878 179.431 177.584 -0.051 0.000 1.164 24 A CA 1.567 53.519 52.037 -0.142 0.000 0.644 24 A CB -0.225 18.712 19.000 -0.104 0.000 0.805 24 A HN 0.723 nan 8.150 nan 0.000 0.449 25 N N 0.269 118.993 118.700 0.039 0.000 2.333 25 N HA -0.091 4.619 4.740 -0.050 0.000 0.183 25 N C 0.872 176.518 175.510 0.227 0.000 1.030 25 N CA 1.665 54.784 53.050 0.114 0.000 0.867 25 N CB -0.112 38.414 38.487 0.065 0.000 1.027 25 N HN 0.447 nan 8.380 nan 0.000 0.435 26 D N -1.705 118.830 120.400 0.226 0.000 2.395 26 D HA 0.055 4.665 4.640 -0.050 0.000 0.213 26 D C -0.204 176.427 176.300 0.551 0.000 1.110 26 D CA -0.411 53.762 54.000 0.289 0.000 0.835 26 D CB -0.625 40.260 40.800 0.141 0.000 0.965 26 D HN 0.139 nan 8.370 nan 0.000 0.505 27 F N 0.425 120.485 119.950 0.184 0.000 3.048 27 F HA -0.270 4.227 4.527 -0.050 0.000 0.287 27 F C 0.726 176.615 175.800 0.148 0.000 0.796 27 F CA 1.015 59.087 58.000 0.120 0.000 1.111 27 F CB -2.598 36.382 39.000 -0.033 0.000 1.320 27 F HN 0.186 nan 8.300 nan 0.000 0.430 28 T N -0.367 114.375 114.554 0.314 0.000 2.847 28 T HA 0.787 5.106 4.350 -0.050 0.000 0.279 28 T C -0.037 174.776 174.700 0.189 0.000 0.984 28 T CA -0.080 62.156 62.100 0.226 0.000 0.988 28 T CB 2.473 71.453 68.868 0.186 0.000 1.040 28 T HN 0.745 nan 8.240 nan 0.000 0.528 29 L N -2.995 118.318 121.223 0.150 0.000 2.775 29 L HA 0.757 5.067 4.340 -0.050 0.000 0.263 29 L C -3.340 173.555 176.870 0.042 0.000 1.017 29 L CA -2.567 52.324 54.840 0.084 0.000 0.891 29 L CB 0.769 42.871 42.059 0.073 0.000 1.482 29 L HN 0.356 nan 8.230 nan 0.000 0.410 30 P HA 0.129 nan 4.420 nan 0.000 0.271 30 P C -1.297 175.924 177.300 -0.132 0.000 1.218 30 P CA -0.108 62.967 63.100 -0.042 0.000 0.780 30 P CB 0.620 32.283 31.700 -0.061 0.000 0.901 31 Q N 4.460 124.176 119.800 -0.140 0.000 2.255 31 Q HA 0.068 4.378 4.340 -0.050 0.000 0.280 31 Q C -1.810 173.962 176.000 -0.380 0.000 1.068 31 Q CA -1.369 54.248 55.803 -0.309 0.000 0.911 31 Q CB 0.153 28.590 28.738 -0.500 0.000 1.157 31 Q HN 0.271 nan 8.270 nan 0.000 0.380 32 P HA 0.048 nan 4.420 nan 0.000 0.238 32 P C 0.186 177.158 177.300 -0.546 0.000 1.794 32 P CA 0.138 62.842 63.100 -0.661 0.000 1.088 32 P CB 0.174 31.233 31.700 -1.068 0.000 1.923 33 L N 1.492 122.573 121.223 -0.238 0.000 2.127 33 L HA -0.192 4.118 4.340 -0.050 0.000 0.211 33 L C 2.286 179.160 176.870 0.007 0.000 1.089 33 L CA 1.729 56.575 54.840 0.010 0.000 0.757 33 L CB -0.667 41.425 42.059 0.055 0.000 0.899 33 L HN 0.290 nan 8.230 nan 0.000 0.434 34 D N 0.098 120.444 120.400 -0.090 0.000 2.263 34 D HA -0.230 4.380 4.640 -0.050 0.000 0.208 34 D C 1.753 178.010 176.300 -0.072 0.000 0.971 34 D CA 0.880 54.850 54.000 -0.049 0.000 0.867 34 D CB -0.286 40.472 40.800 -0.070 0.000 0.929 34 D HN 0.381 nan 8.370 nan 0.000 0.492 35 R N -0.495 119.875 120.500 -0.217 0.000 2.323 35 R HA 0.025 4.335 4.340 -0.050 0.000 0.198 35 R C -0.094 176.135 176.300 -0.118 0.000 0.988 35 R CA 0.064 56.058 56.100 -0.176 0.000 1.041 35 R CB -0.097 30.069 30.300 -0.224 0.000 0.926 35 R HN 0.261 nan 8.270 nan 0.000 0.476 36 Y N 0.813 121.159 120.300 0.076 0.000 2.341 36 Y HA 0.101 4.620 4.550 -0.050 0.000 0.340 36 Y C 1.023 176.870 175.900 -0.088 0.000 0.997 36 Y CA -0.958 57.124 58.100 -0.031 0.000 1.149 36 Y CB 1.031 39.380 38.460 -0.184 0.000 1.171 36 Y HN -0.038 nan 8.280 nan 0.000 0.494 37 S N 1.203 116.941 115.700 0.064 0.000 2.661 37 S HA 0.542 4.982 4.470 -0.050 0.000 0.265 37 S C 1.338 175.960 174.600 0.037 0.000 1.225 37 S CA -0.305 57.929 58.200 0.055 0.000 0.986 37 S CB 1.069 64.306 63.200 0.061 0.000 1.008 37 S HN 0.766 nan 8.310 nan 0.000 0.565 38 A N -0.136 122.742 122.820 0.097 0.000 1.969 38 A HA -0.033 4.257 4.320 -0.050 0.000 0.218 38 A C 2.113 179.765 177.584 0.113 0.000 1.169 38 A CA 1.487 53.609 52.037 0.143 0.000 0.635 38 A CB -1.107 17.959 19.000 0.111 0.000 0.810 38 A HN 0.981 nan 8.150 nan 0.000 0.445 39 E N -0.122 120.124 120.200 0.077 0.000 2.106 39 E HA -0.214 4.105 4.350 -0.050 0.000 0.192 39 E C 1.083 177.726 176.600 0.072 0.000 0.984 39 E CA 1.219 57.662 56.400 0.072 0.000 0.806 39 E CB -0.108 29.629 29.700 0.061 0.000 0.750 39 E HN 0.517 nan 8.360 nan 0.000 0.458 40 D N 0.042 120.466 120.400 0.039 0.000 2.117 40 D HA -0.164 4.446 4.640 -0.050 0.000 0.197 40 D C 1.848 178.183 176.300 0.058 0.000 0.987 40 D CA 0.961 54.989 54.000 0.046 0.000 0.829 40 D CB -0.319 40.515 40.800 0.056 0.000 0.961 40 D HN 0.366 nan 8.370 nan 0.000 0.460 41 H N 0.449 119.603 119.070 0.139 0.000 2.421 41 H HA 0.049 4.574 4.556 -0.051 0.000 0.298 41 H C 2.027 177.444 175.328 0.148 0.000 1.087 41 H CA 1.134 57.248 56.048 0.110 0.000 1.330 41 H CB -0.213 29.575 29.762 0.043 0.000 1.388 41 H HN 0.102 nan 8.280 nan 0.000 0.526 42 A N 0.212 123.157 122.820 0.209 0.000 1.929 42 A HA -0.109 4.181 4.320 -0.050 0.000 0.216 42 A C 2.597 180.247 177.584 0.110 0.000 1.176 42 A CA 1.679 53.801 52.037 0.142 0.000 0.628 42 A CB -0.673 18.385 19.000 0.097 0.000 0.816 42 A HN 0.350 nan 8.150 nan 0.000 0.444 43 T N -1.108 113.510 114.554 0.106 0.000 2.708 43 T HA -0.174 4.145 4.350 -0.050 0.000 0.266 43 T C 1.614 176.323 174.700 0.015 0.000 1.037 43 T CA 1.230 63.355 62.100 0.042 0.000 1.146 43 T CB -0.327 68.573 68.868 0.054 0.000 0.865 43 T HN 0.710 nan 8.240 nan 0.000 0.435 44 W N 2.246 123.530 121.300 -0.025 0.000 2.335 44 W HA -0.159 4.472 4.660 -0.048 0.000 0.311 44 W C 2.496 179.006 176.519 -0.015 0.000 1.213 44 W CA 1.458 58.796 57.345 -0.011 0.000 1.274 44 W CB -0.788 28.735 29.460 0.105 0.000 1.148 44 W HN 0.307 nan 8.180 nan 0.000 0.498 45 A N 0.615 123.587 122.820 0.253 0.000 1.908 45 A HA -0.238 4.052 4.320 -0.050 0.000 0.218 45 A C 1.983 179.573 177.584 0.011 0.000 1.181 45 A CA 2.795 54.925 52.037 0.155 0.000 0.627 45 A CB -1.307 17.779 19.000 0.144 0.000 0.818 45 A HN 0.339 nan 8.150 nan 0.000 0.445 46 T N 0.255 114.773 114.554 -0.059 0.000 2.777 46 T HA -0.036 4.284 4.350 -0.050 0.000 0.266 46 T C 1.822 176.368 174.700 -0.257 0.000 1.040 46 T CA 1.366 63.398 62.100 -0.114 0.000 1.141 46 T CB -0.343 68.466 68.868 -0.099 0.000 0.868 46 T HN 0.371 nan 8.240 nan 0.000 0.444 47 L N -0.413 120.514 121.223 -0.495 0.000 2.017 47 L HA -0.094 4.216 4.340 -0.050 0.000 0.208 47 L C 2.355 178.709 176.870 -0.860 0.000 1.073 47 L CA 1.634 55.915 54.840 -0.932 0.000 0.745 47 L CB -0.581 40.372 42.059 -1.843 0.000 0.894 47 L HN 0.285 nan 8.230 nan 0.000 0.432 48 Y N 1.187 120.996 120.300 -0.818 0.000 2.145 48 Y HA -0.354 4.167 4.550 -0.049 0.000 0.286 48 Y C 2.879 178.644 175.900 -0.225 0.000 1.145 48 Y CA 2.140 59.963 58.100 -0.462 0.000 1.148 48 Y CB -0.116 38.190 38.460 -0.256 0.000 0.981 48 Y HN 0.315 nan 8.280 nan 0.000 0.507 49 Q N -0.097 119.755 119.800 0.087 0.000 2.172 49 Q HA -0.172 4.138 4.340 -0.050 0.000 0.200 49 Q C 2.360 178.328 176.000 -0.054 0.000 0.964 49 Q CA 1.287 57.137 55.803 0.077 0.000 0.855 49 Q CB -0.504 28.297 28.738 0.105 0.000 0.918 49 Q HN 0.415 nan 8.270 nan 0.000 0.444 50 R N 0.233 120.660 120.500 -0.121 0.000 2.073 50 R HA -0.151 4.159 4.340 -0.050 0.000 0.234 50 R C 2.228 178.459 176.300 -0.115 0.000 1.134 50 R CA 1.689 57.720 56.100 -0.114 0.000 0.952 50 R CB 0.036 30.247 30.300 -0.149 0.000 0.850 50 R HN 0.318 nan 8.270 nan 0.000 0.433 51 Q N 0.181 119.865 119.800 -0.194 0.000 2.084 51 Q HA -0.139 4.171 4.340 -0.050 0.000 0.202 51 Q C 2.304 178.283 176.000 -0.036 0.000 0.978 51 Q CA 1.427 57.155 55.803 -0.125 0.000 0.844 51 Q CB -0.745 27.837 28.738 -0.260 0.000 0.898 51 Q HN 0.445 nan 8.270 nan 0.000 0.426 52 C N 0.809 120.050 119.300 -0.099 0.000 2.419 52 C HA -0.102 4.328 4.460 -0.050 0.000 0.281 52 C C 2.456 177.452 174.990 0.010 0.000 1.336 52 C CA 0.584 59.587 59.018 -0.025 0.000 1.770 52 C CB -0.589 27.097 27.740 -0.091 0.000 1.929 52 C HN 0.474 nan 8.230 nan 0.000 0.509 53 K N 0.206 120.604 120.400 -0.003 0.000 2.243 53 K HA 0.087 4.377 4.320 -0.050 0.000 0.201 53 K C 1.633 178.237 176.600 0.007 0.000 1.051 53 K CA 0.824 57.115 56.287 0.007 0.000 0.970 53 K CB -0.037 32.464 32.500 0.002 0.000 0.755 53 K HN 0.486 nan 8.250 nan 0.000 0.465 54 L N 0.486 121.712 121.223 0.005 0.000 2.307 54 L HA -0.004 4.306 4.340 -0.050 0.000 0.211 54 L C 1.964 178.840 176.870 0.011 0.000 1.099 54 L CA 0.445 55.288 54.840 0.006 0.000 0.816 54 L CB -0.126 41.935 42.059 0.003 0.000 0.952 54 L HN 0.101 nan 8.230 nan 0.000 0.455 55 L N -0.347 120.895 121.223 0.031 0.000 2.201 55 L HA -0.013 4.297 4.340 -0.050 0.000 0.212 55 L C -1.260 175.628 176.870 0.030 0.000 1.105 55 L CA -0.017 54.846 54.840 0.039 0.000 0.775 55 L CB -1.311 40.815 42.059 0.112 0.000 0.913 55 L HN 0.130 nan 8.230 nan 0.000 0.440 56 P HA 0.000 nan 4.420 nan 0.000 0.264 56 P C 0.765 178.067 177.300 0.004 0.000 1.193 56 P CA 1.462 64.573 63.100 0.019 0.000 0.763 56 P CB 0.585 32.295 31.700 0.016 0.000 0.810 57 G N 2.988 111.787 108.800 -0.001 0.000 2.184 57 G HA2 -0.320 3.610 3.960 -0.050 0.000 0.264 57 G HA3 -0.320 3.610 3.960 -0.050 0.000 0.264 57 G C 1.055 175.940 174.900 -0.025 0.000 0.975 57 G CA 0.285 45.377 45.100 -0.013 0.000 0.642 57 G HN 0.535 nan 8.290 nan 0.000 0.536 58 R N -0.060 120.426 120.500 -0.024 0.000 2.196 58 R HA 0.573 4.883 4.340 -0.050 0.000 0.186 58 R C 1.601 177.866 176.300 -0.058 0.000 1.163 58 R CA 0.406 56.478 56.100 -0.047 0.000 1.146 58 R CB -0.114 30.158 30.300 -0.048 0.000 1.113 58 R HN 0.567 nan 8.270 nan 0.000 0.513 59 A N 1.905 124.697 122.820 -0.048 0.000 2.445 59 A HA 0.187 4.476 4.320 -0.050 0.000 0.242 59 A C 0.700 178.289 177.584 0.009 0.000 1.075 59 A CA -0.349 51.649 52.037 -0.065 0.000 0.777 59 A CB -0.195 18.807 19.000 0.003 0.000 1.013 59 A HN 0.648 nan 8.150 nan 0.000 0.493 60 C N 1.676 120.992 119.300 0.026 0.000 2.689 60 C HA 0.257 4.687 4.460 -0.050 0.000 0.409 60 C C 1.135 176.177 174.990 0.086 0.000 1.293 60 C CA -0.345 58.709 59.018 0.061 0.000 2.136 60 C CB -0.276 27.530 27.740 0.109 0.000 2.719 60 C HN 0.845 nan 8.230 nan 0.000 0.644 61 D N 1.180 121.613 120.400 0.055 0.000 2.158 61 D HA -0.139 4.471 4.640 -0.050 0.000 0.197 61 D C 1.891 178.204 176.300 0.021 0.000 0.995 61 D CA 1.983 56.004 54.000 0.034 0.000 0.846 61 D CB -0.241 40.569 40.800 0.017 0.000 0.941 61 D HN 0.799 nan 8.370 nan 0.000 0.456 62 E N -0.080 120.146 120.200 0.043 0.000 2.085 62 E HA -0.144 4.176 4.350 -0.050 0.000 0.194 62 E C 1.783 178.332 176.600 -0.086 0.000 0.994 62 E CA 0.435 56.818 56.400 -0.027 0.000 0.801 62 E CB -0.403 29.273 29.700 -0.039 0.000 0.743 62 E HN 0.297 nan 8.360 nan 0.000 0.453 63 F N 0.789 120.637 119.950 -0.169 0.000 2.075 63 F HA -0.169 4.330 4.527 -0.047 0.000 0.297 63 F C 1.764 177.437 175.800 -0.213 0.000 1.113 63 F CA 1.363 59.219 58.000 -0.239 0.000 1.218 63 F CB -0.298 38.560 39.000 -0.237 0.000 0.984 63 F HN -0.047 nan 8.300 nan 0.000 0.472 64 L N 0.441 121.597 121.223 -0.111 0.000 2.013 64 L HA -0.263 4.047 4.340 -0.050 0.000 0.212 64 L C 2.655 179.397 176.870 -0.214 0.000 1.073 64 L CA 2.190 56.935 54.840 -0.159 0.000 0.753 64 L CB -1.140 40.906 42.059 -0.022 0.000 0.890 64 L HN 0.353 nan 8.230 nan 0.000 0.432 65 E N 0.233 120.337 120.200 -0.161 0.000 2.150 65 E HA -0.151 4.168 4.350 -0.050 0.000 0.193 65 E C 2.194 178.675 176.600 -0.198 0.000 0.985 65 E CA 1.165 57.479 56.400 -0.143 0.000 0.814 65 E CB -0.448 29.195 29.700 -0.096 0.000 0.752 65 E HN 0.405 nan 8.360 nan 0.000 0.466 66 G N 1.464 110.093 108.800 -0.284 0.000 2.432 66 G HA2 -0.228 3.702 3.960 -0.050 0.000 0.219 66 G HA3 -0.228 3.702 3.960 -0.050 0.000 0.219 66 G C 1.512 176.204 174.900 -0.346 0.000 1.135 66 G CA 0.753 45.666 45.100 -0.311 0.000 0.767 66 G HN 0.245 nan 8.290 nan 0.000 0.550 67 L N 0.431 121.368 121.223 -0.475 0.000 2.056 67 L HA 0.070 4.380 4.340 -0.050 0.000 0.207 67 L C 2.570 179.342 176.870 -0.164 0.000 1.078 67 L CA 2.064 56.662 54.840 -0.404 0.000 0.749 67 L CB -0.452 41.276 42.059 -0.552 0.000 0.901 67 L HN 0.381 nan 8.230 nan 0.000 0.433 68 E N -1.010 119.105 120.200 -0.142 0.000 2.028 68 E HA -0.180 4.140 4.350 -0.050 0.000 0.190 68 E C 2.340 178.903 176.600 -0.061 0.000 0.984 68 E CA 0.666 57.027 56.400 -0.064 0.000 0.800 68 E CB 0.015 29.681 29.700 -0.056 0.000 0.758 68 E HN 0.392 nan 8.360 nan 0.000 0.448 69 R N 0.154 120.603 120.500 -0.086 0.000 2.091 69 R HA -0.094 4.216 4.340 -0.050 0.000 0.238 69 R C 2.400 178.663 176.300 -0.062 0.000 1.136 69 R CA 1.078 57.136 56.100 -0.070 0.000 0.959 69 R CB -0.197 30.055 30.300 -0.080 0.000 0.856 69 R HN 0.270 nan 8.270 nan 0.000 0.437 70 L N 0.493 121.666 121.223 -0.083 0.000 2.492 70 L HA 0.028 4.338 4.340 -0.050 0.000 0.223 70 L C 0.091 176.943 176.870 -0.029 0.000 1.132 70 L CA 0.304 55.108 54.840 -0.062 0.000 0.850 70 L CB -0.292 41.712 42.059 -0.091 0.000 0.966 70 L HN 0.246 nan 8.230 nan 0.000 0.454 71 E N 0.211 120.399 120.200 -0.020 0.000 2.252 71 E HA -0.182 4.138 4.350 -0.050 0.000 0.218 71 E C -0.248 176.377 176.600 0.043 0.000 1.253 71 E CA -0.198 56.211 56.400 0.014 0.000 0.705 71 E CB -1.206 28.497 29.700 0.004 0.000 1.172 71 E HN 0.117 nan 8.360 nan 0.000 0.369 72 V N 1.881 121.844 119.914 0.081 0.000 2.509 72 V HA -0.095 3.995 4.120 -0.050 0.000 0.297 72 V C 0.676 176.891 176.094 0.203 0.000 1.014 72 V CA 0.516 62.919 62.300 0.172 0.000 1.127 72 V CB 0.474 32.447 31.823 0.250 0.000 0.925 72 V HN 0.261 nan 8.190 nan 0.000 0.480 73 D N 4.243 124.708 120.400 0.108 0.000 2.586 73 D HA 0.164 4.773 4.640 -0.050 0.000 0.234 73 D C 0.880 177.167 176.300 -0.022 0.000 1.132 73 D CA 0.855 54.853 54.000 -0.003 0.000 0.860 73 D CB 0.904 41.625 40.800 -0.132 0.000 1.159 73 D HN 0.658 nan 8.370 nan 0.000 0.490 74 A N 3.132 125.740 122.820 -0.353 0.000 2.081 74 A HA -0.063 4.226 4.320 -0.050 0.000 0.214 74 A C 1.244 178.671 177.584 -0.262 0.000 1.158 74 A CA 0.617 52.054 52.037 -1.000 0.000 0.724 74 A CB 0.140 18.657 19.000 -0.805 0.000 0.826 74 A HN 0.631 nan 8.150 nan 0.000 0.463 75 D N -0.655 119.709 120.400 -0.061 0.000 2.538 75 D HA 0.150 4.760 4.640 -0.050 0.000 0.231 75 D C 0.255 176.583 176.300 0.045 0.000 1.229 75 D CA -0.224 53.801 54.000 0.041 0.000 0.828 75 D CB -0.201 40.585 40.800 -0.025 0.000 1.035 75 D HN 0.622 nan 8.370 nan 0.000 0.495 76 R N -1.942 118.538 120.500 -0.034 0.000 3.062 76 R HA 0.260 4.570 4.340 -0.050 0.000 0.279 76 R C -1.770 174.115 176.300 -0.691 0.000 1.003 76 R CA -0.882 55.101 56.100 -0.195 0.000 0.872 76 R CB 0.094 30.066 30.300 -0.547 0.000 1.280 76 R HN -0.201 nan 8.270 nan 0.000 0.516 77 V N 2.330 121.967 119.914 -0.463 0.000 2.458 77 V HA 0.128 4.218 4.120 -0.050 0.000 0.287 77 V C -1.811 173.841 176.094 -0.738 0.000 1.009 77 V CA -0.695 60.993 62.300 -1.020 0.000 1.091 77 V CB 0.124 31.353 31.823 -0.991 0.000 0.960 77 V HN 0.629 nan 8.190 nan 0.000 0.476 78 P HA -0.012 nan 4.420 nan 0.000 0.267 78 P C -0.378 176.884 177.300 -0.064 0.000 1.201 78 P CA 0.012 62.956 63.100 -0.260 0.000 0.775 78 P CB 0.368 32.006 31.700 -0.104 0.000 0.854 79 D N 2.669 123.067 120.400 -0.004 0.000 2.347 79 D HA 0.074 4.684 4.640 -0.050 0.000 0.235 79 D C 0.964 177.397 176.300 0.222 0.000 1.149 79 D CA -0.169 53.858 54.000 0.045 0.000 0.850 79 D CB 0.033 40.838 40.800 0.008 0.000 1.061 79 D HN 0.309 nan 8.370 nan 0.000 0.487 80 F N 2.780 122.746 119.950 0.028 0.000 2.091 80 F HA -0.297 4.200 4.527 -0.050 0.000 0.299 80 F C 2.026 177.850 175.800 0.039 0.000 1.103 80 F CA 0.856 58.884 58.000 0.048 0.000 1.228 80 F CB -0.132 38.918 39.000 0.082 0.000 0.984 80 F HN 0.417 nan 8.300 nan 0.000 0.477 81 N N 0.247 119.085 118.700 0.231 0.000 2.069 81 N HA -0.192 4.518 4.740 -0.050 0.000 0.191 81 N C 1.596 177.162 175.510 0.093 0.000 1.031 81 N CA 1.296 54.425 53.050 0.132 0.000 0.852 81 N CB -0.141 38.396 38.487 0.083 0.000 1.018 81 N HN 0.229 nan 8.380 nan 0.000 0.423 82 K N 0.383 120.830 120.400 0.080 0.000 2.002 82 K HA -0.108 4.182 4.320 -0.050 0.000 0.209 82 K C 1.936 178.567 176.600 0.050 0.000 1.048 82 K CA 0.793 57.109 56.287 0.049 0.000 0.930 82 K CB -0.285 32.232 32.500 0.029 0.000 0.714 82 K HN 0.063 nan 8.250 nan 0.000 0.438 83 L N 2.048 123.311 121.223 0.068 0.000 2.079 83 L HA -0.208 4.101 4.340 -0.050 0.000 0.210 83 L C 1.454 178.349 176.870 0.041 0.000 1.081 83 L CA 1.773 56.641 54.840 0.046 0.000 0.752 83 L CB -0.589 41.500 42.059 0.050 0.000 0.896 83 L HN 0.174 nan 8.230 nan 0.000 0.433 84 N N -0.001 118.736 118.700 0.062 0.000 2.289 84 N HA -0.180 4.530 4.740 -0.050 0.000 0.184 84 N C 1.648 177.186 175.510 0.048 0.000 1.016 84 N CA 1.305 54.391 53.050 0.060 0.000 0.872 84 N CB -0.127 38.407 38.487 0.078 0.000 0.973 84 N HN 0.582 nan 8.380 nan 0.000 0.433 85 E N 0.695 120.920 120.200 0.040 0.000 2.077 85 E HA -0.139 4.181 4.350 -0.050 0.000 0.193 85 E C 1.641 178.255 176.600 0.023 0.000 0.989 85 E CA 0.971 57.388 56.400 0.029 0.000 0.800 85 E CB 0.042 29.755 29.700 0.023 0.000 0.746 85 E HN 0.426 nan 8.360 nan 0.000 0.452 86 K N 0.374 120.785 120.400 0.018 0.000 2.067 86 K HA -0.062 4.228 4.320 -0.050 0.000 0.203 86 K C 2.247 178.854 176.600 0.012 0.000 1.048 86 K CA 0.408 56.700 56.287 0.008 0.000 0.954 86 K CB -0.196 32.302 32.500 -0.003 0.000 0.737 86 K HN -0.008 nan 8.250 nan 0.000 0.444 87 L N 1.430 122.664 121.223 0.018 0.000 2.042 87 L HA -0.163 4.147 4.340 -0.050 0.000 0.210 87 L C 2.200 179.112 176.870 0.070 0.000 1.076 87 L CA 1.685 56.544 54.840 0.033 0.000 0.749 87 L CB -0.301 41.782 42.059 0.041 0.000 0.893 87 L HN 0.200 nan 8.230 nan 0.000 0.432 88 M N -1.110 118.530 119.600 0.067 0.000 2.132 88 M HA -0.125 4.325 4.480 -0.050 0.000 0.263 88 M C 2.349 178.679 176.300 0.049 0.000 1.065 88 M CA 1.775 57.115 55.300 0.068 0.000 1.122 88 M CB -1.291 31.337 32.600 0.048 0.000 1.365 88 M HN 0.450 nan 8.290 nan 0.000 0.411 89 A N -0.342 122.498 122.820 0.033 0.000 1.969 89 A HA 0.089 4.379 4.320 -0.050 0.000 0.218 89 A C 2.305 179.901 177.584 0.020 0.000 1.169 89 A CA 1.759 53.809 52.037 0.021 0.000 0.635 89 A CB -0.634 18.374 19.000 0.013 0.000 0.810 89 A HN 0.482 nan 8.150 nan 0.000 0.445 90 A N -1.033 121.798 122.820 0.020 0.000 1.975 90 A HA 0.109 4.399 4.320 -0.050 0.000 0.215 90 A C 2.148 179.748 177.584 0.026 0.000 1.170 90 A CA 2.161 54.204 52.037 0.009 0.000 0.656 90 A CB -0.427 18.567 19.000 -0.011 0.000 0.821 90 A HN 0.820 nan 8.150 nan 0.000 0.449 91 T N -6.916 107.677 114.554 0.066 0.000 3.009 91 T HA 0.429 4.749 4.350 -0.050 0.000 0.267 91 T C 1.326 176.159 174.700 0.221 0.000 0.942 91 T CA 1.108 63.283 62.100 0.125 0.000 0.883 91 T CB 0.392 69.329 68.868 0.116 0.000 1.192 91 T HN 1.737 nan 8.240 nan 0.000 0.524 92 G N 0.575 109.468 108.800 0.155 0.000 2.179 92 G HA2 -0.214 3.715 3.960 -0.050 0.000 0.260 92 G HA3 -0.214 3.715 3.960 -0.050 0.000 0.260 92 G C -0.172 174.769 174.900 0.068 0.000 0.977 92 G CA 0.004 45.162 45.100 0.096 0.000 0.641 92 G HN 0.540 nan 8.290 nan 0.000 0.533 93 W N 1.444 122.743 121.300 -0.001 0.000 2.509 93 W HA 0.724 5.355 4.660 -0.049 0.000 0.351 93 W C 0.681 177.206 176.519 0.009 0.000 1.107 93 W CA -0.282 57.069 57.345 0.010 0.000 1.264 93 W CB 1.048 30.515 29.460 0.013 0.000 1.312 93 W HN 0.283 nan 8.180 nan 0.000 0.608 94 K N 1.703 122.260 120.400 0.262 0.000 2.512 94 K HA 0.713 5.003 4.320 -0.050 0.000 0.263 94 K C -1.022 175.689 176.600 0.185 0.000 0.966 94 K CA -0.931 55.455 56.287 0.164 0.000 0.851 94 K CB 1.843 34.394 32.500 0.084 0.000 1.395 94 K HN 0.613 nan 8.250 nan 0.000 0.440 95 I N -1.009 119.619 120.570 0.098 0.000 2.498 95 I HA 0.643 4.783 4.170 -0.050 0.000 0.301 95 I C -0.291 175.841 176.117 0.025 0.000 0.984 95 I CA -1.138 60.187 61.300 0.040 0.000 1.204 95 I CB 1.823 39.729 38.000 -0.156 0.000 1.362 95 I HN 0.474 nan 8.210 nan 0.000 0.471 96 V N 2.003 121.917 119.914 -0.001 0.000 2.709 96 V HA 0.878 4.968 4.120 -0.050 0.000 0.308 96 V C 0.218 176.398 176.094 0.143 0.000 1.062 96 V CA -0.723 61.615 62.300 0.064 0.000 0.901 96 V CB 1.044 32.830 31.823 -0.062 0.000 1.003 96 V HN 1.096 nan 8.190 nan 0.000 0.425 97 A N 3.813 126.845 122.820 0.353 0.000 2.388 97 A HA 0.812 5.102 4.320 -0.050 0.000 0.257 97 A C 0.160 177.930 177.584 0.311 0.000 1.095 97 A CA 0.189 52.513 52.037 0.479 0.000 0.791 97 A CB 0.685 19.972 19.000 0.478 0.000 1.029 97 A HN 2.236 nan 8.150 nan 0.000 0.489 98 V N -0.506 119.612 119.914 0.339 0.000 3.102 98 V HA 0.704 4.794 4.120 -0.050 0.000 0.312 98 V C -2.357 173.991 176.094 0.423 0.000 1.135 98 V CA -1.631 60.845 62.300 0.294 0.000 1.022 98 V CB 1.860 33.783 31.823 0.167 0.000 1.056 98 V HN 0.619 nan 8.190 nan 0.000 0.436 99 P HA 0.279 nan 4.420 nan 0.000 0.231 99 P C 0.647 178.188 177.300 0.402 0.000 1.168 99 P CA 1.718 65.125 63.100 0.512 0.000 0.779 99 P CB 0.725 32.697 31.700 0.453 0.000 0.844 100 G N -0.360 108.592 108.800 0.252 0.000 2.564 100 G HA2 0.147 4.077 3.960 -0.050 0.000 0.139 100 G HA3 0.147 4.077 3.960 -0.050 0.000 0.139 100 G C -1.721 173.239 174.900 0.101 0.000 1.147 100 G CA -0.534 44.693 45.100 0.212 0.000 1.031 100 G HN 0.228 nan 8.290 nan 0.000 0.482 101 L N 2.168 123.441 121.223 0.084 0.000 2.490 101 L HA 0.628 4.937 4.340 -0.050 0.000 0.274 101 L C 0.611 177.422 176.870 -0.098 0.000 1.201 101 L CA -0.175 54.658 54.840 -0.013 0.000 0.869 101 L CB -0.025 42.036 42.059 0.002 0.000 1.123 101 L HN 0.643 nan 8.230 nan 0.000 0.484 102 I N 2.201 122.635 120.570 -0.226 0.000 3.067 102 I HA 0.703 4.843 4.170 -0.050 0.000 0.312 102 I C -2.450 173.377 176.117 -0.483 0.000 1.073 102 I CA -2.618 58.373 61.300 -0.515 0.000 1.016 102 I CB 1.565 39.266 38.000 -0.498 0.000 1.227 102 I HN 0.424 nan 8.210 nan 0.000 0.456 103 P HA 0.173 nan 4.420 nan 0.000 0.271 103 P C -0.375 176.724 177.300 -0.336 0.000 1.218 103 P CA -0.041 62.834 63.100 -0.375 0.000 0.780 103 P CB 0.580 32.094 31.700 -0.309 0.000 0.901 104 D N 1.373 121.570 120.400 -0.337 0.000 2.116 104 D HA -0.205 4.404 4.640 -0.050 0.000 0.193 104 D C 1.450 177.412 176.300 -0.562 0.000 0.998 104 D CA 1.617 55.291 54.000 -0.545 0.000 0.836 104 D CB -0.469 40.070 40.800 -0.435 0.000 0.951 104 D HN 0.570 nan 8.370 nan 0.000 0.449 105 D N 0.700 120.975 120.400 -0.209 0.000 2.149 105 D HA -0.131 4.479 4.640 -0.050 0.000 0.198 105 D C 2.124 178.396 176.300 -0.046 0.000 0.990 105 D CA 0.733 54.728 54.000 -0.008 0.000 0.839 105 D CB -0.685 40.140 40.800 0.042 0.000 0.948 105 D HN 0.156 nan 8.370 nan 0.000 0.460 106 V N 0.189 120.036 119.914 -0.111 0.000 2.427 106 V HA -0.171 3.919 4.120 -0.050 0.000 0.248 106 V C 2.320 178.367 176.094 -0.079 0.000 1.051 106 V CA 1.413 63.644 62.300 -0.114 0.000 1.048 106 V CB -0.833 30.911 31.823 -0.132 0.000 0.666 106 V HN 0.085 nan 8.190 nan 0.000 0.456 107 F N 0.405 120.195 119.950 -0.266 0.000 2.102 107 F HA -0.162 4.335 4.527 -0.051 0.000 0.298 107 F C 2.068 177.808 175.800 -0.100 0.000 1.105 107 F CA 1.637 59.504 58.000 -0.223 0.000 1.239 107 F CB -0.389 38.356 39.000 -0.425 0.000 0.991 107 F HN 0.132 nan 8.300 nan 0.000 0.474 108 F N 0.376 120.397 119.950 0.118 0.000 2.134 108 F HA -0.211 4.285 4.527 -0.051 0.000 0.299 108 F C 2.497 178.243 175.800 -0.089 0.000 1.097 108 F CA 0.969 58.970 58.000 0.002 0.000 1.264 108 F CB -0.565 38.437 39.000 0.004 0.000 1.001 108 F HN 0.027 nan 8.300 nan 0.000 0.479 109 E N 0.094 120.332 120.200 0.064 0.000 2.085 109 E HA -0.221 4.099 4.350 -0.050 0.000 0.194 109 E C 1.998 178.526 176.600 -0.121 0.000 0.994 109 E CA 1.676 58.036 56.400 -0.066 0.000 0.801 109 E CB -0.411 29.199 29.700 -0.151 0.000 0.743 109 E HN 0.354 nan 8.360 nan 0.000 0.453 110 H N -0.523 118.486 119.070 -0.101 0.000 2.293 110 H HA -0.092 4.434 4.556 -0.050 0.000 0.300 110 H C 2.073 177.289 175.328 -0.187 0.000 1.082 110 H CA 1.578 57.533 56.048 -0.155 0.000 1.308 110 H CB -0.447 29.194 29.762 -0.202 0.000 1.375 110 H HN 0.167 nan 8.280 nan 0.000 0.495 111 L N 0.776 121.968 121.223 -0.051 0.000 2.042 111 L HA -0.136 4.174 4.340 -0.050 0.000 0.210 111 L C 2.734 179.591 176.870 -0.022 0.000 1.076 111 L CA 1.623 56.502 54.840 0.066 0.000 0.749 111 L CB -0.999 41.148 42.059 0.148 0.000 0.893 111 L HN 0.222 nan 8.230 nan 0.000 0.432 112 A N -1.084 121.721 122.820 -0.026 0.000 2.019 112 A HA -0.162 4.128 4.320 -0.050 0.000 0.219 112 A C 1.790 179.291 177.584 -0.138 0.000 1.164 112 A CA 1.624 53.627 52.037 -0.057 0.000 0.644 112 A CB -0.456 18.519 19.000 -0.042 0.000 0.805 112 A HN 0.545 nan 8.150 nan 0.000 0.449 113 N N -0.585 118.001 118.700 -0.189 0.000 2.273 113 N HA 0.118 4.827 4.740 -0.050 0.000 0.231 113 N C -0.585 174.657 175.510 -0.447 0.000 1.134 113 N CA -0.043 52.866 53.050 -0.236 0.000 0.856 113 N CB 0.275 38.681 38.487 -0.135 0.000 1.068 113 N HN 0.388 nan 8.380 nan 0.000 0.510 114 R N 0.535 120.533 120.500 -0.836 0.000 3.422 114 R HA -0.170 4.139 4.340 -0.050 0.000 0.267 114 R C -0.626 174.995 176.300 -1.132 0.000 1.074 114 R CA 0.682 55.645 56.100 -1.894 0.000 0.718 114 R CB -1.584 27.763 30.300 -1.589 0.000 1.157 114 R HN 0.239 nan 8.270 nan 0.000 0.440 115 R N 0.570 120.765 120.500 -0.508 0.000 2.437 115 R HA 0.348 4.658 4.340 -0.050 0.000 0.310 115 R C -0.838 175.577 176.300 0.193 0.000 0.955 115 R CA -0.689 55.382 56.100 -0.048 0.000 0.851 115 R CB 1.131 31.422 30.300 -0.014 0.000 1.161 115 R HN 0.001 nan 8.270 nan 0.000 0.446 116 F N 5.258 125.342 119.950 0.223 0.000 2.388 116 F HA 0.422 4.919 4.527 -0.051 0.000 0.358 116 F C -2.176 173.594 175.800 -0.049 0.000 1.122 116 F CA -2.656 55.432 58.000 0.146 0.000 1.056 116 F CB 1.365 40.455 39.000 0.149 0.000 1.155 116 F HN 0.326 nan 8.300 nan 0.000 0.461 117 P HA 0.200 nan 4.420 nan 0.000 0.276 117 P C -1.262 175.862 177.300 -0.294 0.000 1.230 117 P CA -0.093 62.748 63.100 -0.433 0.000 0.776 117 P CB 1.245 32.740 31.700 -0.342 0.000 0.888 118 V N 3.677 123.563 119.914 -0.047 0.000 2.483 118 V HA 0.208 4.297 4.120 -0.050 0.000 0.297 118 V C 0.153 176.339 176.094 0.153 0.000 1.027 118 V CA -0.497 61.839 62.300 0.060 0.000 0.855 118 V CB 1.811 33.600 31.823 -0.056 0.000 0.995 118 V HN 0.452 nan 8.190 nan 0.000 0.424 119 T N 5.939 120.517 114.554 0.040 0.000 2.831 119 T HA -0.032 4.287 4.350 -0.050 0.000 0.291 119 T C 1.255 175.929 174.700 -0.044 0.000 0.981 119 T CA 0.178 62.203 62.100 -0.124 0.000 1.174 119 T CB 0.136 68.729 68.868 -0.459 0.000 0.929 119 T HN 0.916 nan 8.240 nan 0.000 0.532 120 W N 4.709 126.069 121.300 0.101 0.000 2.436 120 W HA 0.027 4.658 4.660 -0.049 0.000 0.284 120 W C 0.613 177.288 176.519 0.259 0.000 1.225 120 W CA -0.503 56.993 57.345 0.251 0.000 1.271 120 W CB -0.561 28.993 29.460 0.156 0.000 1.114 120 W HN 0.650 nan 8.180 nan 0.000 0.559 121 W N 2.118 122.919 121.300 -0.831 0.000 2.215 121 W HA 0.546 5.176 4.660 -0.051 0.000 0.342 121 W C -1.066 175.397 176.519 -0.093 0.000 1.237 121 W CA -1.553 55.319 57.345 -0.787 0.000 1.283 121 W CB 0.153 28.737 29.460 -1.459 0.000 1.131 121 W HN -0.291 nan 8.180 nan 0.000 0.606 122 L N 3.199 124.679 121.223 0.428 0.000 2.331 122 L HA 0.417 4.727 4.340 -0.050 0.000 0.275 122 L C 0.833 177.976 176.870 0.455 0.000 1.022 122 L CA -1.139 53.940 54.840 0.398 0.000 0.812 122 L CB 1.240 43.533 42.059 0.389 0.000 1.257 122 L HN 0.587 nan 8.230 nan 0.000 0.435 123 R N 2.284 122.989 120.500 0.341 0.000 2.758 123 R HA 0.080 4.390 4.340 -0.050 0.000 0.263 123 R C -0.601 175.762 176.300 0.106 0.000 1.010 123 R CA -0.160 56.083 56.100 0.240 0.000 1.114 123 R CB 0.048 30.411 30.300 0.106 0.000 0.985 123 R HN 0.625 nan 8.270 nan 0.000 0.439 124 E N 2.161 122.357 120.200 -0.007 0.000 2.349 124 E HA 0.083 4.403 4.350 -0.050 0.000 0.265 124 E C -1.728 174.824 176.600 -0.080 0.000 1.064 124 E CA -1.994 54.391 56.400 -0.026 0.000 0.886 124 E CB 1.144 30.836 29.700 -0.013 0.000 1.036 124 E HN 0.473 nan 8.360 nan 0.000 0.413 125 P HA -0.255 nan 4.420 nan 0.000 0.216 125 P C 0.904 178.198 177.300 -0.010 0.000 1.154 125 P CA 1.596 64.695 63.100 -0.003 0.000 0.865 125 P CB -0.015 31.707 31.700 0.037 0.000 0.789 126 H N -0.994 118.086 119.070 0.018 0.000 2.460 126 H HA -0.082 4.444 4.556 -0.050 0.000 0.297 126 H C 0.716 176.053 175.328 0.016 0.000 1.103 126 H CA 1.008 57.064 56.048 0.013 0.000 1.292 126 H CB -1.026 28.742 29.762 0.010 0.000 1.376 126 H HN 0.216 nan 8.280 nan 0.000 0.531 127 Q N -0.921 118.545 119.800 -0.556 0.000 2.166 127 Q HA 0.506 4.816 4.340 -0.050 0.000 0.226 127 Q C -0.117 175.797 176.000 -0.142 0.000 0.989 127 Q CA -0.324 55.265 55.803 -0.357 0.000 0.966 127 Q CB 1.703 30.195 28.738 -0.410 0.000 1.173 127 Q HN 0.313 nan 8.270 nan 0.000 0.509 128 L N -1.488 119.685 121.223 -0.084 0.000 2.899 128 L HA 0.123 4.433 4.340 -0.050 0.000 0.329 128 L C -1.436 175.405 176.870 -0.048 0.000 1.061 128 L CA 0.382 55.178 54.840 -0.074 0.000 1.569 128 L CB 0.939 42.957 42.059 -0.067 0.000 2.617 128 L HN 0.593 nan 8.230 nan 0.000 0.549 129 D N -0.464 119.934 120.400 -0.004 0.000 2.408 129 D HA 0.211 4.820 4.640 -0.050 0.000 0.243 129 D C -0.463 175.899 176.300 0.102 0.000 1.075 129 D CA -0.626 53.400 54.000 0.042 0.000 0.832 129 D CB 1.167 41.991 40.800 0.039 0.000 1.162 129 D HN 0.121 nan 8.370 nan 0.000 0.515 130 Y N 3.320 123.621 120.300 0.002 0.000 3.029 130 Y HA -0.297 4.226 4.550 -0.046 0.000 0.220 130 Y C 0.392 176.293 175.900 0.002 0.000 1.079 130 Y CA 0.312 58.409 58.100 -0.004 0.000 0.772 130 Y CB -0.632 37.815 38.460 -0.022 0.000 1.094 130 Y HN 0.398 nan 8.280 nan 0.000 0.423 131 L N 0.447 121.692 121.223 0.037 0.000 2.416 131 L HA 0.177 4.486 4.340 -0.050 0.000 0.212 131 L C 0.508 177.429 176.870 0.085 0.000 1.200 131 L CA -0.858 54.022 54.840 0.067 0.000 0.841 131 L CB 0.269 42.354 42.059 0.044 0.000 1.299 131 L HN 0.436 nan 8.230 nan 0.000 0.538 132 Q N -0.789 119.071 119.800 0.101 0.000 2.313 132 Q HA 0.356 4.666 4.340 -0.050 0.000 0.266 132 Q C -1.006 175.068 176.000 0.125 0.000 0.989 132 Q CA -0.504 55.368 55.803 0.114 0.000 0.890 132 Q CB 0.740 29.537 28.738 0.098 0.000 1.200 132 Q HN 0.568 nan 8.270 nan 0.000 0.396 133 E N 0.730 121.002 120.200 0.121 0.000 7.527 133 E HA -0.092 4.228 4.350 -0.050 0.000 0.389 133 E C -2.589 174.035 176.600 0.041 0.000 0.568 133 E CA 0.185 56.674 56.400 0.148 0.000 1.067 133 E CB -0.709 29.176 29.700 0.310 0.000 0.942 133 E HN 0.658 nan 8.360 nan 0.000 0.262 134 P HA 0.181 nan 4.420 nan 0.000 0.272 134 P C -0.523 176.613 177.300 -0.273 0.000 1.223 134 P CA -0.107 62.895 63.100 -0.164 0.000 0.784 134 P CB 0.624 32.346 31.700 0.038 0.000 0.923 135 D N -0.046 120.198 120.400 -0.259 0.000 2.758 135 D HA 0.080 4.690 4.640 -0.050 0.000 0.262 135 D C 0.852 177.048 176.300 -0.173 0.000 1.113 135 D CA -0.631 53.028 54.000 -0.569 0.000 1.114 135 D CB 0.054 40.616 40.800 -0.397 0.000 1.363 135 D HN 0.089 nan 8.370 nan 0.000 0.617 136 V N -0.418 119.454 119.914 -0.069 0.000 2.407 136 V HA -0.131 3.958 4.120 -0.050 0.000 0.248 136 V C 2.038 178.408 176.094 0.460 0.000 1.055 136 V CA 1.745 64.203 62.300 0.262 0.000 1.049 136 V CB -0.892 31.188 31.823 0.427 0.000 0.662 136 V HN 0.508 nan 8.190 nan 0.000 0.455 137 F N 0.753 120.898 119.950 0.324 0.000 2.146 137 F HA -0.135 4.361 4.527 -0.052 0.000 0.298 137 F C 2.328 178.216 175.800 0.146 0.000 1.096 137 F CA 2.395 60.495 58.000 0.166 0.000 1.275 137 F CB -0.617 38.285 39.000 -0.164 0.000 1.008 137 F HN 0.519 nan 8.300 nan 0.000 0.480 138 H N -0.134 118.972 119.070 0.059 0.000 2.293 138 H HA -0.133 4.392 4.556 -0.051 0.000 0.300 138 H C 1.904 177.269 175.328 0.061 0.000 1.082 138 H CA 2.447 58.477 56.048 -0.030 0.000 1.308 138 H CB -0.701 28.998 29.762 -0.106 0.000 1.375 138 H HN 0.167 nan 8.280 nan 0.000 0.495 139 D N -0.105 120.257 120.400 -0.063 0.000 2.144 139 D HA -0.112 4.498 4.640 -0.050 0.000 0.200 139 D C 2.375 178.717 176.300 0.070 0.000 0.978 139 D CA 1.065 55.100 54.000 0.059 0.000 0.833 139 D CB -0.143 40.761 40.800 0.174 0.000 0.961 139 D HN 0.420 nan 8.370 nan 0.000 0.470 140 L N -1.035 120.233 121.223 0.075 0.000 2.189 140 L HA 0.028 4.338 4.340 -0.050 0.000 0.199 140 L C 2.155 179.021 176.870 -0.006 0.000 1.074 140 L CA 0.449 55.331 54.840 0.069 0.000 0.783 140 L CB -0.140 42.048 42.059 0.215 0.000 0.955 140 L HN -0.095 nan 8.230 nan 0.000 0.460 141 F N 0.425 120.251 119.950 -0.206 0.000 2.146 141 F HA -0.071 4.424 4.527 -0.052 0.000 0.298 141 F C 2.037 177.681 175.800 -0.261 0.000 1.096 141 F CA 1.832 59.600 58.000 -0.386 0.000 1.275 141 F CB -0.413 37.835 39.000 -1.253 0.000 1.008 141 F HN 0.069 nan 8.300 nan 0.000 0.480 142 G N -1.553 107.086 108.800 -0.270 0.000 2.408 142 G HA2 -0.140 3.790 3.960 -0.050 0.000 0.215 142 G HA3 -0.140 3.790 3.960 -0.050 0.000 0.215 142 G C 1.505 176.127 174.900 -0.463 0.000 1.156 142 G CA 0.666 45.551 45.100 -0.359 0.000 0.793 142 G HN 0.425 nan 8.290 nan 0.000 0.535 143 H N -0.500 118.338 119.070 -0.387 0.000 2.418 143 H HA 0.123 4.649 4.556 -0.049 0.000 0.300 143 H C 2.820 177.824 175.328 -0.540 0.000 1.041 143 H CA 0.881 56.637 56.048 -0.486 0.000 1.364 143 H CB 0.139 29.491 29.762 -0.683 0.000 1.439 143 H HN 0.144 nan 8.280 nan 0.000 0.540 144 V N 1.731 121.436 119.914 -0.349 0.000 2.358 144 V HA -0.138 3.952 4.120 -0.050 0.000 0.246 144 V C -0.633 175.258 176.094 -0.339 0.000 1.047 144 V CA 1.616 63.702 62.300 -0.356 0.000 1.035 144 V CB -1.370 30.307 31.823 -0.243 0.000 0.658 144 V HN 0.304 nan 8.190 nan 0.000 0.452 145 P HA -0.164 nan 4.420 nan 0.000 0.216 145 P C 1.851 178.914 177.300 -0.395 0.000 1.150 145 P CA 1.126 63.932 63.100 -0.490 0.000 0.843 145 P CB -0.076 31.034 31.700 -0.982 0.000 0.787 146 L N -1.175 119.841 121.223 -0.345 0.000 2.362 146 L HA -0.064 4.246 4.340 -0.050 0.000 0.219 146 L C 1.933 178.607 176.870 -0.326 0.000 1.134 146 L CA 1.314 55.898 54.840 -0.427 0.000 0.807 146 L CB -1.173 40.420 42.059 -0.776 0.000 0.927 146 L HN -0.076 nan 8.230 nan 0.000 0.447 147 L N -1.341 119.724 121.223 -0.265 0.000 2.450 147 L HA -0.190 4.120 4.340 -0.050 0.000 0.224 147 L C 2.179 178.922 176.870 -0.212 0.000 1.149 147 L CA 0.372 55.053 54.840 -0.265 0.000 0.816 147 L CB -0.382 41.422 42.059 -0.424 0.000 0.932 147 L HN 0.277 nan 8.230 nan 0.000 0.449 148 I N 0.086 120.530 120.570 -0.210 0.000 2.756 148 I HA -0.185 3.955 4.170 -0.050 0.000 0.262 148 I C 1.029 177.056 176.117 -0.151 0.000 1.225 148 I CA 0.702 61.904 61.300 -0.164 0.000 1.472 148 I CB -0.319 37.573 38.000 -0.180 0.000 1.094 148 I HN 0.217 nan 8.210 nan 0.000 0.454 149 N N 0.184 118.768 118.700 -0.194 0.000 2.414 149 N HA 0.205 4.915 4.740 -0.050 0.000 0.256 149 N C -1.884 173.548 175.510 -0.131 0.000 1.029 149 N CA -1.580 51.357 53.050 -0.189 0.000 0.948 149 N CB 1.379 39.647 38.487 -0.365 0.000 1.102 149 N HN -0.131 nan 8.380 nan 0.000 0.496 150 P HA -0.133 nan 4.420 nan 0.000 0.220 150 P C 0.922 178.164 177.300 -0.096 0.000 1.148 150 P CA 0.634 63.691 63.100 -0.072 0.000 0.803 150 P CB 0.322 31.985 31.700 -0.061 0.000 0.782 151 V N -1.113 118.746 119.914 -0.092 0.000 2.379 151 V HA -0.183 3.907 4.120 -0.050 0.000 0.245 151 V C 2.153 178.247 176.094 0.001 0.000 1.044 151 V CA 1.413 63.659 62.300 -0.090 0.000 1.036 151 V CB -1.348 30.482 31.823 0.011 0.000 0.664 151 V HN 0.019 nan 8.190 nan 0.000 0.453 152 F N 1.821 121.643 119.950 -0.212 0.000 2.146 152 F HA -0.063 4.434 4.527 -0.050 0.000 0.298 152 F C 2.297 178.064 175.800 -0.054 0.000 1.096 152 F CA 1.279 59.163 58.000 -0.194 0.000 1.275 152 F CB -0.449 38.160 39.000 -0.651 0.000 1.008 152 F HN 0.061 nan 8.300 nan 0.000 0.480 153 A N 0.109 122.812 122.820 -0.194 0.000 1.902 153 A HA -0.208 4.081 4.320 -0.050 0.000 0.217 153 A C 1.940 179.546 177.584 0.037 0.000 1.181 153 A CA 2.064 53.938 52.037 -0.273 0.000 0.623 153 A CB -1.048 17.840 19.000 -0.188 0.000 0.818 153 A HN 0.436 nan 8.150 nan 0.000 0.443 154 D N -1.812 118.623 120.400 0.058 0.000 2.144 154 D HA -0.141 4.468 4.640 -0.050 0.000 0.199 154 D C 1.635 178.174 176.300 0.398 0.000 0.984 154 D CA 1.457 55.542 54.000 0.142 0.000 0.834 154 D CB -0.423 40.226 40.800 -0.252 0.000 0.955 154 D HN 0.612 nan 8.370 nan 0.000 0.465 155 Y N 1.485 121.927 120.300 0.237 0.000 2.114 155 Y HA -0.157 4.363 4.550 -0.049 0.000 0.284 155 Y C 2.096 178.066 175.900 0.117 0.000 1.143 155 Y CA 1.307 59.547 58.100 0.234 0.000 1.135 155 Y CB -0.612 37.865 38.460 0.029 0.000 0.980 155 Y HN -0.082 nan 8.280 nan 0.000 0.499 156 L N 0.327 121.349 121.223 -0.334 0.000 2.012 156 L HA -0.257 4.053 4.340 -0.050 0.000 0.210 156 L C 2.614 179.602 176.870 0.196 0.000 1.073 156 L CA 2.200 56.910 54.840 -0.215 0.000 0.748 156 L CB -0.722 41.185 42.059 -0.253 0.000 0.891 156 L HN 0.384 nan 8.230 nan 0.000 0.431 157 E N 0.168 120.583 120.200 0.359 0.000 2.077 157 E HA -0.245 4.075 4.350 -0.050 0.000 0.193 157 E C 2.154 178.838 176.600 0.141 0.000 0.989 157 E CA 1.304 57.886 56.400 0.303 0.000 0.800 157 E CB 0.034 29.901 29.700 0.277 0.000 0.746 157 E HN 0.464 nan 8.360 nan 0.000 0.452 158 A N 0.211 123.109 122.820 0.130 0.000 1.930 158 A HA -0.178 4.112 4.320 -0.050 0.000 0.217 158 A C 2.032 179.567 177.584 -0.083 0.000 1.175 158 A CA 1.332 53.381 52.037 0.019 0.000 0.627 158 A CB -0.910 18.102 19.000 0.019 0.000 0.815 158 A HN 0.593 nan 8.150 nan 0.000 0.443 159 Y N 0.915 121.100 120.300 -0.192 0.000 2.128 159 Y HA -0.121 4.399 4.550 -0.050 0.000 0.284 159 Y C 2.401 178.260 175.900 -0.069 0.000 1.154 159 Y CA 1.659 59.663 58.100 -0.160 0.000 1.149 159 Y CB -0.724 37.600 38.460 -0.227 0.000 0.976 159 Y HN 0.225 nan 8.280 nan 0.000 0.505 160 G N 0.137 108.977 108.800 0.067 0.000 2.421 160 G HA2 -0.268 3.661 3.960 -0.050 0.000 0.216 160 G HA3 -0.268 3.661 3.960 -0.050 0.000 0.216 160 G C 1.682 176.506 174.900 -0.126 0.000 1.171 160 G CA 1.023 46.150 45.100 0.046 0.000 0.775 160 G HN 0.387 nan 8.290 nan 0.000 0.543 161 K N 0.133 120.466 120.400 -0.112 0.000 2.063 161 K HA -0.070 4.219 4.320 -0.050 0.000 0.208 161 K C 2.741 179.207 176.600 -0.222 0.000 1.048 161 K CA 1.023 57.230 56.287 -0.133 0.000 0.928 161 K CB -0.415 32.026 32.500 -0.098 0.000 0.713 161 K HN 0.287 nan 8.250 nan 0.000 0.442 162 G N 0.570 109.170 108.800 -0.333 0.000 2.418 162 G HA2 -0.213 3.717 3.960 -0.050 0.000 0.217 162 G HA3 -0.213 3.717 3.960 -0.050 0.000 0.217 162 G C 1.548 176.185 174.900 -0.439 0.000 1.158 162 G CA 0.958 45.825 45.100 -0.388 0.000 0.771 162 G HN 0.427 nan 8.290 nan 0.000 0.545 163 G N 0.472 108.806 108.800 -0.777 0.000 2.418 163 G HA2 -0.147 3.782 3.960 -0.050 0.000 0.217 163 G HA3 -0.147 3.782 3.960 -0.050 0.000 0.217 163 G C 1.776 176.319 174.900 -0.595 0.000 1.158 163 G CA 1.166 45.436 45.100 -1.383 0.000 0.771 163 G HN 0.308 nan 8.290 nan 0.000 0.545 164 V N 0.800 120.565 119.914 -0.249 0.000 2.392 164 V HA -0.184 3.905 4.120 -0.050 0.000 0.249 164 V C 2.732 178.787 176.094 -0.064 0.000 1.059 164 V CA 2.205 64.477 62.300 -0.046 0.000 1.051 164 V CB -0.343 31.465 31.823 -0.024 0.000 0.658 164 V HN 0.388 nan 8.190 nan 0.000 0.455 165 K N 0.383 120.722 120.400 -0.102 0.000 2.296 165 K HA 0.173 4.463 4.320 -0.050 0.000 0.200 165 K C 1.049 177.635 176.600 -0.023 0.000 1.048 165 K CA 0.609 56.865 56.287 -0.051 0.000 0.966 165 K CB -0.145 32.326 32.500 -0.048 0.000 0.754 165 K HN 0.449 nan 8.250 nan 0.000 0.466 166 A N 2.103 124.885 122.820 -0.064 0.000 2.548 166 A HA -0.029 4.261 4.320 -0.050 0.000 0.247 166 A C 0.724 178.261 177.584 -0.078 0.000 1.067 166 A CA 0.428 52.424 52.037 -0.068 0.000 0.757 166 A CB 0.295 19.131 19.000 -0.273 0.000 0.996 166 A HN 0.073 nan 8.150 nan 0.000 0.504 167 K N 1.779 122.149 120.400 -0.050 0.000 2.412 167 K HA 0.256 4.546 4.320 -0.050 0.000 0.201 167 K C 1.052 177.620 176.600 -0.053 0.000 1.275 167 K CA 0.794 57.061 56.287 -0.032 0.000 0.910 167 K CB -0.758 31.748 32.500 0.010 0.000 1.346 167 K HN 0.832 nan 8.250 nan 0.000 0.490 168 A N 2.862 125.663 122.820 -0.030 0.000 2.616 168 A HA -0.027 4.262 4.320 -0.050 0.000 0.234 168 A C 0.236 177.773 177.584 -0.078 0.000 1.024 168 A CA -0.002 52.027 52.037 -0.014 0.000 0.758 168 A CB -0.350 18.708 19.000 0.096 0.000 0.939 168 A HN 0.279 nan 8.150 nan 0.000 0.510 169 L N 2.813 124.017 121.223 -0.032 0.000 2.416 169 L HA 0.509 4.819 4.340 -0.050 0.000 0.272 169 L C 1.332 178.178 176.870 -0.040 0.000 1.161 169 L CA 1.925 56.743 54.840 -0.036 0.000 0.845 169 L CB 0.601 42.652 42.059 -0.014 0.000 1.119 169 L HN 1.624 nan 8.230 nan 0.000 0.464 170 G N 2.747 111.517 108.800 -0.051 0.000 2.213 170 G HA2 -0.276 3.654 3.960 -0.050 0.000 0.226 170 G HA3 -0.276 3.654 3.960 -0.050 0.000 0.226 170 G C 0.938 175.797 174.900 -0.067 0.000 0.992 170 G CA 0.419 45.500 45.100 -0.032 0.000 0.632 170 G HN 1.200 nan 8.290 nan 0.000 0.511 171 A N 0.406 123.094 122.820 -0.220 0.000 1.933 171 A HA 0.314 4.603 4.320 -0.050 0.000 0.218 171 A C 2.436 179.899 177.584 -0.202 0.000 1.175 171 A CA 1.887 53.618 52.037 -0.510 0.000 0.628 171 A CB -0.384 17.973 19.000 -1.072 0.000 0.814 171 A HN 0.817 nan 8.150 nan 0.000 0.444 172 L N -0.715 120.463 121.223 -0.075 0.000 2.046 172 L HA -0.119 4.191 4.340 -0.050 0.000 0.208 172 L C -0.477 176.473 176.870 0.134 0.000 1.077 172 L CA 1.384 56.271 54.840 0.078 0.000 0.747 172 L CB -1.395 40.711 42.059 0.079 0.000 0.896 172 L HN 0.253 nan 8.230 nan 0.000 0.432 173 P HA -0.125 nan 4.420 nan 0.000 0.217 173 P C 1.839 179.253 177.300 0.191 0.000 1.151 173 P CA 1.367 64.536 63.100 0.114 0.000 0.828 173 P CB 0.051 31.780 31.700 0.049 0.000 0.788 174 M N -1.500 118.205 119.600 0.175 0.000 2.117 174 M HA -0.123 4.327 4.480 -0.050 0.000 0.262 174 M C 2.016 178.518 176.300 0.336 0.000 1.065 174 M CA 1.751 57.192 55.300 0.234 0.000 1.114 174 M CB -0.916 31.828 32.600 0.240 0.000 1.361 174 M HN -0.084 nan 8.290 nan 0.000 0.408 175 L N -0.420 121.019 121.223 0.360 0.000 2.156 175 L HA -0.093 4.217 4.340 -0.050 0.000 0.208 175 L C 2.814 180.072 176.870 0.646 0.000 1.095 175 L CA 0.756 55.909 54.840 0.522 0.000 0.770 175 L CB -0.802 41.476 42.059 0.366 0.000 0.914 175 L HN 0.288 nan 8.230 nan 0.000 0.439 176 A N 0.367 123.483 122.820 0.495 0.000 1.930 176 A HA -0.192 4.098 4.320 -0.050 0.000 0.217 176 A C 2.372 180.266 177.584 0.516 0.000 1.175 176 A CA 1.336 53.659 52.037 0.476 0.000 0.627 176 A CB -0.373 18.843 19.000 0.360 0.000 0.815 176 A HN 0.304 nan 8.150 nan 0.000 0.443 177 R N -1.131 119.672 120.500 0.506 0.000 2.075 177 R HA -0.082 4.228 4.340 -0.050 0.000 0.232 177 R C 2.119 178.738 176.300 0.532 0.000 1.126 177 R CA 1.374 57.783 56.100 0.515 0.000 0.963 177 R CB -0.555 30.036 30.300 0.485 0.000 0.858 177 R HN 0.482 nan 8.270 nan 0.000 0.435 178 L N -0.055 121.484 121.223 0.527 0.000 2.046 178 L HA -0.208 4.102 4.340 -0.050 0.000 0.208 178 L C 2.057 179.268 176.870 0.568 0.000 1.077 178 L CA 1.738 56.907 54.840 0.549 0.000 0.747 178 L CB -0.680 41.755 42.059 0.628 0.000 0.896 178 L HN 0.126 nan 8.230 nan 0.000 0.432 179 Y N -1.166 119.382 120.300 0.413 0.000 2.163 179 Y HA -0.292 4.229 4.550 -0.049 0.000 0.288 179 Y C 2.432 178.501 175.900 0.281 0.000 1.136 179 Y CA 2.213 60.446 58.100 0.221 0.000 1.147 179 Y CB -0.596 37.974 38.460 0.184 0.000 0.987 179 Y HN 0.421 nan 8.280 nan 0.000 0.509 180 W N 0.076 121.463 121.300 0.145 0.000 2.358 180 W HA -0.296 4.332 4.660 -0.054 0.000 0.303 180 W C 0.942 177.422 176.519 -0.064 0.000 1.208 180 W CA 1.978 59.243 57.345 -0.133 0.000 1.274 180 W CB -0.784 28.217 29.460 -0.765 0.000 1.138 180 W HN 0.245 nan 8.180 nan 0.000 0.515 181 Y N 0.537 121.069 120.300 0.387 0.000 2.490 181 Y HA -0.095 4.425 4.550 -0.050 0.000 0.281 181 Y C 2.357 178.437 175.900 0.299 0.000 1.174 181 Y CA 1.269 59.596 58.100 0.379 0.000 1.295 181 Y CB 0.113 38.830 38.460 0.428 0.000 1.062 181 Y HN -0.097 nan 8.280 nan 0.000 0.522 182 T N -5.552 109.212 114.554 0.350 0.000 3.463 182 T HA -0.005 4.315 4.350 -0.050 0.000 0.203 182 T C 1.667 176.422 174.700 0.091 0.000 0.955 182 T CA 0.574 62.893 62.100 0.366 0.000 1.230 182 T CB -0.837 68.352 68.868 0.535 0.000 1.392 182 T HN -0.145 nan 8.240 nan 0.000 0.361 183 V N 2.714 122.669 119.914 0.068 0.000 2.324 183 V HA -0.137 3.952 4.120 -0.050 0.000 0.250 183 V C 2.848 178.725 176.094 -0.362 0.000 1.060 183 V CA 2.163 64.406 62.300 -0.095 0.000 1.042 183 V CB -0.783 30.705 31.823 -0.559 0.000 0.650 183 V HN 0.527 nan 8.190 nan 0.000 0.450 184 E N -1.085 118.829 120.200 -0.477 0.000 2.102 184 E HA 0.051 4.371 4.350 -0.050 0.000 0.190 184 E C 1.205 177.053 176.600 -1.254 0.000 0.971 184 E CA 0.964 56.907 56.400 -0.762 0.000 0.821 184 E CB 0.058 29.305 29.700 -0.755 0.000 0.777 184 E HN 0.667 nan 8.360 nan 0.000 0.460 185 F N 0.445 120.098 119.950 -0.494 0.000 2.814 185 F HA 0.343 4.839 4.527 -0.052 0.000 0.326 185 F C 0.868 176.590 175.800 -0.131 0.000 1.159 185 F CA -0.527 57.290 58.000 -0.305 0.000 1.234 185 F CB 1.091 39.901 39.000 -0.316 0.000 1.016 185 F HN -0.168 nan 8.300 nan 0.000 0.510 186 G N 1.293 109.851 108.800 -0.404 0.000 2.467 186 G HA2 0.558 4.488 3.960 -0.050 0.000 0.257 186 G HA3 0.558 4.488 3.960 -0.050 0.000 0.257 186 G C -0.521 174.060 174.900 -0.531 0.000 1.227 186 G CA -0.241 44.552 45.100 -0.511 0.000 0.835 186 G HN 0.123 nan 8.290 nan 0.000 0.556 187 L N 0.743 121.968 121.223 0.005 0.000 2.303 187 L HA 0.686 4.996 4.340 -0.050 0.000 0.266 187 L C -0.376 176.660 176.870 0.276 0.000 1.011 187 L CA -1.014 53.873 54.840 0.079 0.000 0.818 187 L CB 2.246 44.315 42.059 0.018 0.000 1.326 187 L HN 0.451 nan 8.230 nan 0.000 0.435 188 I N 1.038 121.691 120.570 0.139 0.000 2.571 188 I HA 0.327 4.467 4.170 -0.050 0.000 0.289 188 I C -1.091 174.993 176.117 -0.055 0.000 1.115 188 I CA -0.442 60.853 61.300 -0.008 0.000 1.045 188 I CB 1.984 39.861 38.000 -0.205 0.000 1.238 188 I HN 0.544 nan 8.210 nan 0.000 0.424 189 N N 4.863 123.522 118.700 -0.069 0.000 2.458 189 N HA 0.328 5.037 4.740 -0.050 0.000 0.270 189 N C -0.697 174.763 175.510 -0.083 0.000 1.102 189 N CA 0.189 53.203 53.050 -0.061 0.000 0.967 189 N CB 1.282 39.742 38.487 -0.044 0.000 1.078 189 N HN 0.723 nan 8.380 nan 0.000 0.471 190 T N 0.232 114.747 114.554 -0.066 0.000 2.907 190 T HA 0.508 4.828 4.350 -0.050 0.000 0.290 190 T C -1.973 172.699 174.700 -0.046 0.000 1.066 190 T CA -1.657 60.406 62.100 -0.063 0.000 1.012 190 T CB 1.922 70.757 68.868 -0.056 0.000 1.184 190 T HN 0.108 nan 8.240 nan 0.000 0.522 191 P HA 0.128 nan 4.420 nan 0.000 0.220 191 P C 1.143 178.426 177.300 -0.028 0.000 1.148 191 P CA 0.906 63.987 63.100 -0.031 0.000 0.803 191 P CB -0.121 31.563 31.700 -0.027 0.000 0.782 192 A N -1.325 121.478 122.820 -0.029 0.000 2.251 192 A HA 0.527 4.817 4.320 -0.050 0.000 0.209 192 A C 1.043 178.609 177.584 -0.030 0.000 1.187 192 A CA 0.788 52.809 52.037 -0.026 0.000 0.823 192 A CB -0.620 18.366 19.000 -0.022 0.000 0.846 192 A HN 0.316 nan 8.150 nan 0.000 0.486 193 G N -1.723 107.056 108.800 -0.035 0.000 2.381 193 G HA2 0.241 4.171 3.960 -0.050 0.000 0.672 193 G HA3 0.241 4.171 3.960 -0.050 0.000 0.672 193 G C -0.494 174.379 174.900 -0.046 0.000 1.324 193 G CA -0.361 44.715 45.100 -0.040 0.000 0.975 193 G HN 0.668 nan 8.290 nan 0.000 0.593 194 M N 0.733 120.302 119.600 -0.052 0.000 2.239 194 M HA 0.625 5.075 4.480 -0.050 0.000 0.348 194 M C 0.589 176.852 176.300 -0.061 0.000 1.239 194 M CA 0.209 55.475 55.300 -0.057 0.000 1.114 194 M CB 0.297 32.856 32.600 -0.070 0.000 1.641 194 M HN 0.643 nan 8.290 nan 0.000 0.453 195 R N 4.161 124.629 120.500 -0.053 0.000 2.922 195 R HA 0.676 4.985 4.340 -0.050 0.000 0.256 195 R C -1.248 175.024 176.300 -0.047 0.000 1.138 195 R CA -0.806 55.263 56.100 -0.050 0.000 0.995 195 R CB 1.060 31.341 30.300 -0.030 0.000 1.226 195 R HN 0.788 nan 8.270 nan 0.000 0.481 196 I N 1.388 121.916 120.570 -0.069 0.000 2.441 196 I HA 0.295 4.434 4.170 -0.050 0.000 0.295 196 I C 0.318 176.389 176.117 -0.077 0.000 0.994 196 I CA -0.428 60.799 61.300 -0.123 0.000 1.144 196 I CB 1.345 39.213 38.000 -0.220 0.000 1.314 196 I HN 0.727 nan 8.210 nan 0.000 0.445 197 Y N 2.867 123.051 120.300 -0.194 0.000 2.499 197 Y HA 0.533 5.052 4.550 -0.051 0.000 0.253 197 Y C 0.788 176.472 175.900 -0.359 0.000 1.105 197 Y CA -0.786 57.178 58.100 -0.227 0.000 1.240 197 Y CB -0.274 38.186 38.460 -0.000 0.000 1.289 197 Y HN 0.415 nan 8.280 nan 0.000 0.534 198 G N 1.310 109.658 108.800 -0.754 0.000 2.378 198 G HA2 0.384 4.314 3.960 -0.050 0.000 0.255 198 G HA3 0.384 4.314 3.960 -0.050 0.000 0.255 198 G C 0.827 175.304 174.900 -0.704 0.000 1.270 198 G CA 0.088 44.735 45.100 -0.755 0.000 0.876 198 G HN 0.595 nan 8.290 nan 0.000 0.521 199 A N 2.623 125.002 122.820 -0.734 0.000 1.933 199 A HA 0.051 4.341 4.320 -0.050 0.000 0.218 199 A C 2.590 179.926 177.584 -0.414 0.000 1.175 199 A CA 2.078 53.664 52.037 -0.751 0.000 0.628 199 A CB -0.669 17.457 19.000 -1.457 0.000 0.814 199 A HN 0.974 nan 8.150 nan 0.000 0.444 200 G N -0.509 107.964 108.800 -0.545 0.000 2.471 200 G HA2 -0.066 3.864 3.960 -0.050 0.000 0.219 200 G HA3 -0.066 3.864 3.960 -0.050 0.000 0.219 200 G C 1.413 176.004 174.900 -0.514 0.000 1.125 200 G CA 1.065 45.874 45.100 -0.485 0.000 0.775 200 G HN 0.501 nan 8.290 nan 0.000 0.548 201 I N -0.302 119.909 120.570 -0.599 0.000 2.556 201 I HA 0.085 4.224 4.170 -0.050 0.000 0.251 201 I C 2.476 178.481 176.117 -0.186 0.000 1.105 201 I CA 0.230 61.366 61.300 -0.273 0.000 1.436 201 I CB -0.101 37.747 38.000 -0.253 0.000 1.139 201 I HN 0.049 nan 8.210 nan 0.000 0.438 202 L N 0.664 121.692 121.223 -0.325 0.000 2.191 202 L HA -0.181 4.129 4.340 -0.050 0.000 0.212 202 L C 2.439 179.287 176.870 -0.036 0.000 1.103 202 L CA 1.591 56.224 54.840 -0.345 0.000 0.769 202 L CB -0.494 41.056 42.059 -0.848 0.000 0.908 202 L HN 0.361 nan 8.230 nan 0.000 0.438 203 S N -2.857 112.868 115.700 0.042 0.000 2.575 203 S HA 0.043 4.483 4.470 -0.050 0.000 0.215 203 S C 0.841 175.599 174.600 0.264 0.000 0.966 203 S CA -0.284 58.041 58.200 0.208 0.000 0.911 203 S CB 0.174 63.479 63.200 0.174 0.000 0.780 203 S HN 0.219 nan 8.310 nan 0.000 0.514 204 S N 0.966 116.774 115.700 0.180 0.000 2.437 204 S HA 0.427 4.866 4.470 -0.050 0.000 0.305 204 S C 0.691 175.347 174.600 0.094 0.000 1.109 204 S CA -0.831 57.468 58.200 0.165 0.000 1.099 204 S CB 1.573 64.884 63.200 0.186 0.000 1.004 204 S HN 0.433 nan 8.310 nan 0.000 0.475 205 K N 3.247 123.690 120.400 0.071 0.000 1.973 205 K HA -0.120 4.170 4.320 -0.050 0.000 0.212 205 K C 2.176 178.835 176.600 0.099 0.000 1.047 205 K CA 2.215 58.535 56.287 0.054 0.000 0.937 205 K CB -0.682 31.835 32.500 0.028 0.000 0.721 205 K HN 0.764 nan 8.250 nan 0.000 0.440 206 S N 0.345 116.121 115.700 0.127 0.000 2.359 206 S HA -0.210 4.230 4.470 -0.050 0.000 0.224 206 S C 2.027 176.835 174.600 0.347 0.000 1.035 206 S CA 1.594 59.938 58.200 0.240 0.000 1.018 206 S CB -0.451 62.888 63.200 0.233 0.000 0.876 206 S HN 0.442 nan 8.310 nan 0.000 0.448 207 E N 1.413 121.751 120.200 0.229 0.000 2.106 207 E HA -0.011 4.309 4.350 -0.050 0.000 0.192 207 E C 2.186 178.909 176.600 0.204 0.000 0.984 207 E CA 1.253 57.822 56.400 0.281 0.000 0.806 207 E CB -0.641 29.164 29.700 0.175 0.000 0.750 207 E HN 0.543 nan 8.360 nan 0.000 0.458 208 S N -0.404 115.358 115.700 0.104 0.000 2.383 208 S HA -0.138 4.302 4.470 -0.050 0.000 0.229 208 S C 1.834 176.455 174.600 0.035 0.000 1.030 208 S CA 1.243 59.460 58.200 0.028 0.000 1.002 208 S CB -0.230 62.975 63.200 0.008 0.000 0.829 208 S HN 0.290 nan 8.310 nan 0.000 0.467 209 I N -0.824 119.802 120.570 0.092 0.000 2.339 209 I HA -0.097 4.043 4.170 -0.050 0.000 0.245 209 I C 2.129 178.292 176.117 0.077 0.000 1.096 209 I CA 1.027 62.368 61.300 0.069 0.000 1.408 209 I CB -0.376 37.676 38.000 0.087 0.000 1.092 209 I HN 0.261 nan 8.210 nan 0.000 0.423 210 Y N 2.010 122.331 120.300 0.034 0.000 2.145 210 Y HA -0.376 4.157 4.550 -0.028 0.000 0.286 210 Y C 2.986 178.852 175.900 -0.057 0.000 1.145 210 Y CA 1.866 59.959 58.100 -0.013 0.000 1.148 210 Y CB -0.430 38.054 38.460 0.039 0.000 0.981 210 Y HN 0.480 nan 8.280 nan 0.000 0.507 211 C N -0.146 119.181 119.300 0.044 0.000 2.401 211 C HA -0.118 4.312 4.460 -0.050 0.000 0.286 211 C C 1.996 176.717 174.990 -0.448 0.000 1.332 211 C CA 1.059 59.808 59.018 -0.448 0.000 1.795 211 C CB -1.736 25.625 27.740 -0.632 0.000 1.922 211 C HN 0.593 nan 8.230 nan 0.000 0.520 212 L N -0.428 120.635 121.223 -0.267 0.000 2.817 212 L HA 0.294 4.604 4.340 -0.050 0.000 0.248 212 L C 1.392 178.148 176.870 -0.191 0.000 1.133 212 L CA 0.347 55.057 54.840 -0.215 0.000 0.935 212 L CB -0.206 41.762 42.059 -0.153 0.000 1.266 212 L HN 0.135 nan 8.230 nan 0.000 0.535 213 D N -0.500 119.767 120.400 -0.222 0.000 2.455 213 D HA 0.039 4.649 4.640 -0.050 0.000 0.228 213 D C 1.000 177.139 176.300 -0.269 0.000 1.070 213 D CA 0.374 54.254 54.000 -0.200 0.000 0.881 213 D CB 0.522 41.239 40.800 -0.139 0.000 1.087 213 D HN 0.108 nan 8.370 nan 0.000 0.498 214 S N -0.014 115.410 115.700 -0.461 0.000 2.580 214 S HA 0.527 4.967 4.470 -0.050 0.000 0.274 214 S C 1.050 175.456 174.600 -0.323 0.000 1.329 214 S CA -0.270 57.616 58.200 -0.523 0.000 1.036 214 S CB 2.045 64.517 63.200 -1.213 0.000 0.919 214 S HN 0.094 nan 8.310 nan 0.000 0.515 215 A N 2.265 124.956 122.820 -0.216 0.000 2.132 215 A HA 0.176 4.466 4.320 -0.050 0.000 0.213 215 A C 2.155 179.676 177.584 -0.105 0.000 1.154 215 A CA 0.583 52.540 52.037 -0.134 0.000 0.753 215 A CB -0.835 18.110 19.000 -0.093 0.000 0.826 215 A HN 0.738 nan 8.150 nan 0.000 0.469 216 S N 0.360 115.996 115.700 -0.107 0.000 2.355 216 S HA 0.007 4.447 4.470 -0.050 0.000 0.222 216 S C -1.120 173.485 174.600 0.008 0.000 1.031 216 S CA 0.722 58.907 58.200 -0.025 0.000 0.993 216 S CB -0.829 62.398 63.200 0.044 0.000 0.859 216 S HN 0.625 nan 8.310 nan 0.000 0.453 217 P HA 0.204 nan 4.420 nan 0.000 0.274 217 P C -0.958 176.356 177.300 0.023 0.000 1.237 217 P CA -0.205 62.946 63.100 0.085 0.000 0.793 217 P CB 0.374 32.238 31.700 0.274 0.000 0.977 218 N N 1.915 120.602 118.700 -0.023 0.000 2.518 218 N HA 0.225 4.935 4.740 -0.050 0.000 0.283 218 N C 0.099 175.563 175.510 -0.076 0.000 1.119 218 N CA -0.193 52.808 53.050 -0.082 0.000 0.983 218 N CB 0.966 39.360 38.487 -0.156 0.000 1.139 218 N HN 0.325 nan 8.380 nan 0.000 0.465 219 R N 1.042 121.493 120.500 -0.081 0.000 2.371 219 R HA 0.459 4.769 4.340 -0.050 0.000 0.312 219 R C -0.981 175.251 176.300 -0.114 0.000 0.980 219 R CA -0.633 55.427 56.100 -0.066 0.000 0.867 219 R CB 1.306 31.589 30.300 -0.028 0.000 1.163 219 R HN 0.229 nan 8.270 nan 0.000 0.492 220 V N 1.530 121.324 119.914 -0.199 0.000 2.581 220 V HA 0.484 4.574 4.120 -0.050 0.000 0.303 220 V C 0.835 176.949 176.094 0.033 0.000 1.041 220 V CA -0.938 61.273 62.300 -0.149 0.000 0.907 220 V CB 2.000 33.624 31.823 -0.331 0.000 0.994 220 V HN 0.885 nan 8.190 nan 0.000 0.442 221 G N 1.879 110.727 108.800 0.079 0.000 2.441 221 G HA2 0.268 4.198 3.960 -0.050 0.000 0.243 221 G HA3 0.268 4.198 3.960 -0.050 0.000 0.243 221 G C -0.438 174.621 174.900 0.264 0.000 1.281 221 G CA -0.120 45.074 45.100 0.156 0.000 0.854 221 G HN 0.622 nan 8.290 nan 0.000 0.560 222 F N 2.087 122.144 119.950 0.180 0.000 2.623 222 F HA 0.227 4.723 4.527 -0.052 0.000 0.383 222 F C 0.197 176.043 175.800 0.077 0.000 1.077 222 F CA 0.345 58.440 58.000 0.158 0.000 1.268 222 F CB 0.811 39.874 39.000 0.105 0.000 1.053 222 F HN 0.381 nan 8.300 nan 0.000 0.571 223 D N 6.462 126.336 120.400 -0.877 0.000 2.764 223 D HA 0.071 4.681 4.640 -0.050 0.000 0.227 223 D C 0.165 175.948 176.300 -0.863 0.000 1.347 223 D CA -0.563 53.094 54.000 -0.572 0.000 0.953 223 D CB 1.274 41.934 40.800 -0.233 0.000 1.476 223 D HN 0.578 nan 8.370 nan 0.000 0.585 224 L N 4.435 125.262 121.223 -0.660 0.000 1.989 224 L HA -0.122 4.187 4.340 -0.050 0.000 0.211 224 L C 1.865 178.567 176.870 -0.279 0.000 1.071 224 L CA 1.862 56.458 54.840 -0.408 0.000 0.749 224 L CB -0.429 41.605 42.059 -0.042 0.000 0.890 224 L HN 0.537 nan 8.230 nan 0.000 0.431 225 M N -0.784 118.702 119.600 -0.191 0.000 2.175 225 M HA -0.145 4.305 4.480 -0.050 0.000 0.264 225 M C 2.417 178.682 176.300 -0.059 0.000 1.063 225 M CA 1.606 56.836 55.300 -0.116 0.000 1.119 225 M CB -1.333 31.227 32.600 -0.066 0.000 1.377 225 M HN 0.343 nan 8.290 nan 0.000 0.415 226 R N 1.272 121.720 120.500 -0.088 0.000 2.070 226 R HA -0.049 4.261 4.340 -0.050 0.000 0.233 226 R C 1.908 178.162 176.300 -0.077 0.000 1.137 226 R CA 1.736 57.835 56.100 -0.001 0.000 0.945 226 R CB -1.042 29.201 30.300 -0.094 0.000 0.845 226 R HN 0.369 nan 8.270 nan 0.000 0.430 227 I N 0.317 120.663 120.570 -0.373 0.000 2.163 227 I HA -0.291 3.848 4.170 -0.050 0.000 0.243 227 I C 2.384 178.495 176.117 -0.011 0.000 1.085 227 I CA 1.737 62.781 61.300 -0.427 0.000 1.347 227 I CB -0.269 37.359 38.000 -0.620 0.000 1.044 227 I HN 0.250 nan 8.210 nan 0.000 0.408 228 M N -0.368 119.238 119.600 0.010 0.000 2.446 228 M HA -0.203 4.246 4.480 -0.050 0.000 0.263 228 M C 1.409 177.789 176.300 0.133 0.000 1.066 228 M CA 1.307 56.674 55.300 0.111 0.000 1.087 228 M CB -0.569 32.058 32.600 0.044 0.000 1.406 228 M HN 0.335 nan 8.290 nan 0.000 0.459 229 N N 0.326 119.102 118.700 0.125 0.000 2.273 229 N HA 0.057 4.767 4.740 -0.050 0.000 0.231 229 N C -0.974 174.675 175.510 0.231 0.000 1.134 229 N CA 0.046 53.170 53.050 0.123 0.000 0.856 229 N CB 0.664 39.194 38.487 0.071 0.000 1.068 229 N HN 0.033 nan 8.380 nan 0.000 0.510 230 T N 0.761 115.488 114.554 0.289 0.000 2.809 230 T HA 0.379 4.698 4.350 -0.050 0.000 0.284 230 T C 0.149 175.097 174.700 0.413 0.000 0.992 230 T CA -0.570 61.758 62.100 0.381 0.000 0.957 230 T CB 1.879 70.959 68.868 0.353 0.000 0.942 230 T HN 0.087 nan 8.240 nan 0.000 0.439 231 R N 1.809 122.480 120.500 0.286 0.000 2.801 231 R HA 0.451 4.761 4.340 -0.050 0.000 0.273 231 R C -0.623 175.849 176.300 0.286 0.000 1.080 231 R CA -0.372 55.813 56.100 0.141 0.000 1.197 231 R CB 0.336 30.647 30.300 0.018 0.000 1.109 231 R HN 0.766 nan 8.270 nan 0.000 0.535 232 Y N -2.500 117.763 120.300 -0.062 0.000 2.597 232 Y HA 0.551 5.070 4.550 -0.052 0.000 0.340 232 Y C -0.949 174.759 175.900 -0.321 0.000 1.097 232 Y CA -1.479 56.491 58.100 -0.218 0.000 1.037 232 Y CB 1.245 39.209 38.460 -0.827 0.000 1.305 232 Y HN 0.298 nan 8.280 nan 0.000 0.463 233 R N 2.240 122.708 120.500 -0.054 0.000 2.589 233 R HA 0.504 4.813 4.340 -0.050 0.000 0.293 233 R C 0.130 176.402 176.300 -0.047 0.000 0.963 233 R CA -0.875 55.158 56.100 -0.111 0.000 0.905 233 R CB 2.308 32.577 30.300 -0.052 0.000 1.144 233 R HN 0.781 nan 8.270 nan 0.000 0.459 234 I N 0.771 121.303 120.570 -0.063 0.000 2.494 234 I HA -0.109 4.031 4.170 -0.050 0.000 0.250 234 I C 0.489 176.655 176.117 0.081 0.000 1.112 234 I CA 1.162 62.500 61.300 0.063 0.000 1.438 234 I CB -0.118 37.911 38.000 0.048 0.000 1.111 234 I HN 0.530 nan 8.210 nan 0.000 0.431 235 D N 1.550 121.959 120.400 0.015 0.000 2.427 235 D HA 0.102 4.712 4.640 -0.050 0.000 0.224 235 D C 0.578 176.834 176.300 -0.074 0.000 1.157 235 D CA 0.294 54.290 54.000 -0.006 0.000 0.828 235 D CB 0.582 41.386 40.800 0.006 0.000 0.974 235 D HN 0.361 nan 8.370 nan 0.000 0.498 236 T N -2.957 111.533 114.554 -0.106 0.000 2.865 236 T HA 0.494 4.814 4.350 -0.050 0.000 0.294 236 T C 0.012 174.571 174.700 -0.235 0.000 1.119 236 T CA -0.874 61.140 62.100 -0.142 0.000 1.007 236 T CB 1.032 69.882 68.868 -0.029 0.000 1.225 236 T HN -0.230 nan 8.240 nan 0.000 0.515 237 F N 1.943 121.764 119.950 -0.215 0.000 2.595 237 F HA 0.207 4.710 4.527 -0.041 0.000 0.359 237 F C 1.523 177.199 175.800 -0.206 0.000 1.147 237 F CA -0.104 57.718 58.000 -0.296 0.000 1.341 237 F CB 0.418 39.000 39.000 -0.696 0.000 1.104 237 F HN 0.358 nan 8.300 nan 0.000 0.603 238 Q N 2.766 122.525 119.800 -0.070 0.000 2.361 238 Q HA 0.030 4.340 4.340 -0.050 0.000 0.276 238 Q C 0.688 176.617 176.000 -0.119 0.000 1.022 238 Q CA 0.242 55.890 55.803 -0.258 0.000 0.898 238 Q CB 0.526 28.812 28.738 -0.752 0.000 1.246 238 Q HN 0.645 nan 8.270 nan 0.000 0.410 239 K N 0.047 120.403 120.400 -0.073 0.000 2.356 239 K HA 0.116 4.405 4.320 -0.050 0.000 0.195 239 K C -0.067 176.479 176.600 -0.089 0.000 1.037 239 K CA 0.570 56.852 56.287 -0.008 0.000 1.014 239 K CB 0.775 33.290 32.500 0.024 0.000 0.815 239 K HN 0.442 nan 8.250 nan 0.000 0.507 240 T N -0.163 114.263 114.554 -0.214 0.000 2.933 240 T HA 0.421 4.741 4.350 -0.050 0.000 0.305 240 T C -1.576 172.846 174.700 -0.463 0.000 1.092 240 T CA -0.648 61.254 62.100 -0.329 0.000 1.008 240 T CB 1.170 69.787 68.868 -0.419 0.000 1.102 240 T HN -0.102 nan 8.240 nan 0.000 0.469 241 Y N 0.932 121.081 120.300 -0.252 0.000 2.462 241 Y HA 0.663 5.176 4.550 -0.060 0.000 0.346 241 Y C -0.602 175.104 175.900 -0.324 0.000 0.976 241 Y CA -1.227 56.824 58.100 -0.083 0.000 1.044 241 Y CB 1.365 39.840 38.460 0.025 0.000 1.230 241 Y HN 0.556 nan 8.280 nan 0.000 0.455 242 F N 1.918 122.006 119.950 0.231 0.000 2.421 242 F HA 0.596 5.101 4.527 -0.036 0.000 0.337 242 F C -0.316 175.624 175.800 0.234 0.000 1.105 242 F CA -1.008 57.091 58.000 0.164 0.000 1.049 242 F CB 1.230 40.308 39.000 0.130 0.000 1.139 242 F HN 0.041 nan 8.300 nan 0.000 0.479 243 V N 5.146 125.265 119.914 0.341 0.000 2.384 243 V HA 0.431 4.521 4.120 -0.050 0.000 0.287 243 V C 0.166 176.410 176.094 0.249 0.000 1.020 243 V CA -0.831 61.616 62.300 0.245 0.000 0.850 243 V CB 1.185 33.078 31.823 0.117 0.000 0.987 243 V HN 0.612 nan 8.190 nan 0.000 0.436 244 I N 0.098 120.771 120.570 0.172 0.000 2.676 244 I HA 0.610 4.750 4.170 -0.050 0.000 0.309 244 I C 0.281 176.340 176.117 -0.096 0.000 0.990 244 I CA -0.478 60.825 61.300 0.006 0.000 1.168 244 I CB 1.662 39.529 38.000 -0.222 0.000 1.343 244 I HN 0.360 nan 8.210 nan 0.000 0.482 245 D N 1.514 121.839 120.400 -0.125 0.000 2.338 245 D HA 0.067 4.677 4.640 -0.050 0.000 0.208 245 D C 0.468 176.634 176.300 -0.223 0.000 0.997 245 D CA 0.921 54.842 54.000 -0.131 0.000 0.880 245 D CB 0.655 41.412 40.800 -0.071 0.000 0.980 245 D HN 0.737 nan 8.370 nan 0.000 0.509 246 S N -1.586 113.932 115.700 -0.304 0.000 2.587 246 S HA 0.283 4.722 4.470 -0.050 0.000 0.269 246 S C 0.128 174.451 174.600 -0.462 0.000 1.154 246 S CA -0.745 57.230 58.200 -0.377 0.000 0.824 246 S CB 0.150 63.245 63.200 -0.175 0.000 1.118 246 S HN -0.095 nan 8.310 nan 0.000 0.462 247 F N 1.140 120.981 119.950 -0.182 0.000 2.293 247 F HA 0.145 4.643 4.527 -0.048 0.000 0.300 247 F C 2.582 178.320 175.800 -0.103 0.000 1.086 247 F CA 1.129 59.016 58.000 -0.189 0.000 1.375 247 F CB -0.022 38.915 39.000 -0.106 0.000 1.045 247 F HN 0.648 nan 8.300 nan 0.000 0.516 248 K N 0.753 121.200 120.400 0.078 0.000 2.026 248 K HA -0.284 4.006 4.320 -0.050 0.000 0.208 248 K C 2.238 178.881 176.600 0.071 0.000 1.048 248 K CA 1.697 58.053 56.287 0.114 0.000 0.929 248 K CB -0.291 32.252 32.500 0.072 0.000 0.713 248 K HN 0.306 nan 8.250 nan 0.000 0.439 249 Q N 0.528 120.296 119.800 -0.054 0.000 2.135 249 Q HA -0.215 4.095 4.340 -0.050 0.000 0.204 249 Q C 2.084 177.932 176.000 -0.254 0.000 0.981 249 Q CA 1.403 57.134 55.803 -0.120 0.000 0.856 249 Q CB -0.072 28.570 28.738 -0.160 0.000 0.902 249 Q HN 0.274 nan 8.270 nan 0.000 0.425 250 L N 0.061 121.069 121.223 -0.358 0.000 2.027 250 L HA -0.090 4.220 4.340 -0.050 0.000 0.206 250 L C 2.135 178.848 176.870 -0.260 0.000 1.074 250 L CA 1.700 56.189 54.840 -0.585 0.000 0.745 250 L CB -0.895 40.749 42.059 -0.692 0.000 0.898 250 L HN 0.354 nan 8.230 nan 0.000 0.433 251 F N 0.713 120.593 119.950 -0.117 0.000 2.095 251 F HA -0.263 4.234 4.527 -0.051 0.000 0.298 251 F C 2.210 178.073 175.800 0.105 0.000 1.104 251 F CA 2.048 60.111 58.000 0.104 0.000 1.232 251 F CB -0.528 38.528 39.000 0.094 0.000 0.987 251 F HN 0.216 nan 8.300 nan 0.000 0.475 252 D N 0.517 120.906 120.400 -0.019 0.000 2.182 252 D HA -0.185 4.425 4.640 -0.050 0.000 0.201 252 D C 2.363 178.629 176.300 -0.056 0.000 0.986 252 D CA 1.322 55.283 54.000 -0.066 0.000 0.847 252 D CB -0.684 40.146 40.800 0.049 0.000 0.942 252 D HN 0.416 nan 8.370 nan 0.000 0.467 253 A N 0.582 123.409 122.820 0.012 0.000 1.940 253 A HA -0.170 4.120 4.320 -0.050 0.000 0.219 253 A C 2.272 180.016 177.584 0.267 0.000 1.176 253 A CA 2.318 54.469 52.037 0.191 0.000 0.631 253 A CB -0.916 18.258 19.000 0.290 0.000 0.814 253 A HN 0.384 nan 8.150 nan 0.000 0.446 254 T N -2.958 111.658 114.554 0.103 0.000 3.160 254 T HA 0.379 4.699 4.350 -0.050 0.000 0.257 254 T C 1.628 176.182 174.700 -0.243 0.000 1.147 254 T CA 1.057 63.116 62.100 -0.067 0.000 1.064 254 T CB -0.190 68.578 68.868 -0.166 0.000 0.949 254 T HN 0.502 nan 8.240 nan 0.000 0.526 255 A N 2.589 125.292 122.820 -0.194 0.000 1.883 255 A HA 0.167 4.457 4.320 -0.050 0.000 0.217 255 A C -0.886 176.652 177.584 -0.076 0.000 1.186 255 A CA 0.347 52.285 52.037 -0.165 0.000 0.624 255 A CB -1.711 17.228 19.000 -0.100 0.000 0.822 255 A HN 0.517 nan 8.150 nan 0.000 0.444 256 P HA 0.261 nan 4.420 nan 0.000 0.272 256 P C -0.698 176.618 177.300 0.026 0.000 1.223 256 P CA -0.322 62.812 63.100 0.056 0.000 0.784 256 P CB 0.389 32.168 31.700 0.131 0.000 0.923 257 D N 0.889 121.294 120.400 0.007 0.000 2.390 257 D HA 0.015 4.625 4.640 -0.050 0.000 0.249 257 D C 0.324 176.677 176.300 0.087 0.000 1.144 257 D CA 0.221 54.203 54.000 -0.030 0.000 0.880 257 D CB 0.062 40.849 40.800 -0.021 0.000 1.182 257 D HN 0.310 nan 8.370 nan 0.000 0.451 258 F N 2.236 122.056 119.950 -0.217 0.000 2.661 258 F HA -0.011 4.486 4.527 -0.050 0.000 0.298 258 F C 2.378 177.740 175.800 -0.730 0.000 1.137 258 F CA -0.025 57.681 58.000 -0.490 0.000 1.454 258 F CB 0.167 38.803 39.000 -0.607 0.000 1.103 258 F HN 0.516 nan 8.300 nan 0.000 0.577 259 A N 1.969 124.704 122.820 -0.141 0.000 1.896 259 A HA -0.246 4.044 4.320 -0.050 0.000 0.220 259 A C -0.221 177.336 177.584 -0.045 0.000 1.206 259 A CA 2.092 54.128 52.037 -0.000 0.000 0.647 259 A CB -2.139 16.905 19.000 0.073 0.000 0.828 259 A HN 0.207 nan 8.150 nan 0.000 0.455 260 P HA -0.057 nan 4.420 nan 0.000 0.222 260 P C 1.500 178.748 177.300 -0.086 0.000 1.153 260 P CA 0.814 63.889 63.100 -0.041 0.000 0.798 260 P CB -0.183 31.502 31.700 -0.026 0.000 0.796 261 L N -1.720 119.378 121.223 -0.208 0.000 2.056 261 L HA -0.152 4.158 4.340 -0.050 0.000 0.207 261 L C 2.884 179.659 176.870 -0.158 0.000 1.078 261 L CA 1.596 56.292 54.840 -0.240 0.000 0.749 261 L CB -1.380 40.434 42.059 -0.408 0.000 0.901 261 L HN -0.066 nan 8.230 nan 0.000 0.433 262 Y N 0.195 120.489 120.300 -0.011 0.000 2.128 262 Y HA -0.263 4.257 4.550 -0.051 0.000 0.284 262 Y C 2.602 178.500 175.900 -0.003 0.000 1.154 262 Y CA 0.694 58.793 58.100 -0.003 0.000 1.149 262 Y CB -0.370 38.103 38.460 0.023 0.000 0.976 262 Y HN 0.069 nan 8.280 nan 0.000 0.505 263 L N -0.112 121.200 121.223 0.148 0.000 2.046 263 L HA -0.268 4.042 4.340 -0.050 0.000 0.208 263 L C 2.664 179.559 176.870 0.041 0.000 1.077 263 L CA 1.422 56.312 54.840 0.084 0.000 0.747 263 L CB -0.545 41.552 42.059 0.063 0.000 0.896 263 L HN 0.340 nan 8.230 nan 0.000 0.432 264 Q N 0.168 119.979 119.800 0.018 0.000 2.119 264 Q HA -0.172 4.138 4.340 -0.050 0.000 0.201 264 Q C 2.226 178.226 176.000 -0.000 0.000 0.972 264 Q CA 1.303 57.106 55.803 -0.000 0.000 0.847 264 Q CB 0.087 28.814 28.738 -0.019 0.000 0.903 264 Q HN 0.521 nan 8.270 nan 0.000 0.433 265 L N -0.397 120.833 121.223 0.012 0.000 2.446 265 L HA 0.087 4.397 4.340 -0.050 0.000 0.219 265 L C 2.323 179.199 176.870 0.010 0.000 1.116 265 L CA 0.301 55.145 54.840 0.007 0.000 0.844 265 L CB -0.332 41.739 42.059 0.021 0.000 0.970 265 L HN 0.200 nan 8.230 nan 0.000 0.457 266 A N 0.457 123.296 122.820 0.032 0.000 1.915 266 A HA -0.270 4.019 4.320 -0.050 0.000 0.220 266 A C 1.778 179.360 177.584 -0.004 0.000 1.198 266 A CA 2.319 54.371 52.037 0.025 0.000 0.647 266 A CB -0.382 18.640 19.000 0.036 0.000 0.825 266 A HN 0.402 nan 8.150 nan 0.000 0.456 267 D N -0.706 119.685 120.400 -0.014 0.000 2.349 267 D HA 0.357 4.967 4.640 -0.050 0.000 0.214 267 D C 0.732 177.000 176.300 -0.054 0.000 1.063 267 D CA 0.678 54.660 54.000 -0.030 0.000 0.847 267 D CB -0.032 40.754 40.800 -0.024 0.000 0.933 267 D HN 0.462 nan 8.370 nan 0.000 0.513 268 A N 1.531 124.310 122.820 -0.068 0.000 2.445 268 A HA 0.186 4.476 4.320 -0.050 0.000 0.242 268 A C 0.571 178.067 177.584 -0.146 0.000 1.075 268 A CA -0.317 51.649 52.037 -0.118 0.000 0.777 268 A CB 0.161 19.081 19.000 -0.133 0.000 1.013 268 A HN 0.136 nan 8.150 nan 0.000 0.493 269 Q N 2.312 121.992 119.800 -0.201 0.000 2.267 269 Q HA 0.530 4.839 4.340 -0.050 0.000 0.255 269 Q C -2.563 173.261 176.000 -0.294 0.000 0.923 269 Q CA -1.796 53.888 55.803 -0.198 0.000 0.925 269 Q CB 0.853 29.479 28.738 -0.185 0.000 1.195 269 Q HN 0.513 nan 8.270 nan 0.000 0.417 270 P HA 0.046 nan 4.420 nan 0.000 0.274 270 P C -1.022 176.158 177.300 -0.201 0.000 1.237 270 P CA -0.392 62.584 63.100 -0.206 0.000 0.793 270 P CB 0.544 32.215 31.700 -0.049 0.000 0.977 271 W N 0.418 121.737 121.300 0.031 0.000 2.170 271 W HA 0.372 5.007 4.660 -0.041 0.000 0.336 271 W C 1.396 177.940 176.519 0.042 0.000 1.283 271 W CA -0.210 57.156 57.345 0.035 0.000 1.224 271 W CB 0.233 29.722 29.460 0.049 0.000 1.132 271 W HN 0.380 nan 8.180 nan 0.000 0.571 272 G N 0.586 109.570 108.800 0.307 0.000 2.569 272 G HA2 0.346 4.276 3.960 -0.050 0.000 0.249 272 G HA3 0.346 4.276 3.960 -0.050 0.000 0.249 272 G C 0.822 175.835 174.900 0.188 0.000 1.216 272 G CA -0.125 45.082 45.100 0.179 0.000 0.845 272 G HN 0.788 nan 8.290 nan 0.000 0.568 273 A N 0.702 123.611 122.820 0.147 0.000 2.076 273 A HA 0.093 4.383 4.320 -0.050 0.000 0.220 273 A C 2.195 179.836 177.584 0.095 0.000 1.160 273 A CA 1.983 54.123 52.037 0.172 0.000 0.653 273 A CB -0.203 18.886 19.000 0.148 0.000 0.801 273 A HN 1.119 nan 8.150 nan 0.000 0.455 274 G N -1.034 107.807 108.800 0.068 0.000 3.277 274 G HA2 0.305 4.235 3.960 -0.050 0.000 0.243 274 G HA3 0.305 4.235 3.960 -0.050 0.000 0.243 274 G C -0.402 174.503 174.900 0.008 0.000 1.107 274 G CA -0.125 44.990 45.100 0.025 0.000 0.771 274 G HN 0.323 nan 8.290 nan 0.000 0.544 275 D N 0.266 120.687 120.400 0.035 0.000 2.354 275 D HA 0.391 5.001 4.640 -0.050 0.000 0.247 275 D C 0.078 176.295 176.300 -0.138 0.000 1.138 275 D CA 0.012 54.018 54.000 0.009 0.000 0.958 275 D CB 1.910 42.808 40.800 0.163 0.000 1.144 275 D HN -0.007 nan 8.370 nan 0.000 0.458 276 I N 1.081 121.538 120.570 -0.188 0.000 2.382 276 I HA 0.384 4.523 4.170 -0.050 0.000 0.286 276 I C 0.038 175.892 176.117 -0.437 0.000 1.002 276 I CA -0.810 60.326 61.300 -0.275 0.000 1.135 276 I CB 1.558 39.458 38.000 -0.167 0.000 1.288 276 I HN 0.264 nan 8.210 nan 0.000 0.448 277 A N 7.813 130.208 122.820 -0.708 0.000 2.302 277 A HA 0.530 4.820 4.320 -0.050 0.000 0.285 277 A C -1.745 175.617 177.584 -0.369 0.000 1.105 277 A CA -1.356 50.122 52.037 -0.931 0.000 0.816 277 A CB 0.226 18.420 19.000 -1.343 0.000 1.067 277 A HN 0.536 nan 8.150 nan 0.000 0.489 278 P HA -0.175 nan 4.420 nan 0.000 0.216 278 P C 0.276 177.539 177.300 -0.060 0.000 1.154 278 P CA 1.596 64.661 63.100 -0.058 0.000 0.865 278 P CB 0.172 31.891 31.700 0.032 0.000 0.789 279 D N -1.697 118.664 120.400 -0.065 0.000 2.339 279 D HA 0.025 4.635 4.640 -0.050 0.000 0.217 279 D C 0.091 176.351 176.300 -0.067 0.000 1.050 279 D CA 0.348 54.322 54.000 -0.044 0.000 0.856 279 D CB -0.365 40.430 40.800 -0.008 0.000 0.922 279 D HN 0.197 nan 8.370 nan 0.000 0.518 280 D N 0.662 120.991 120.400 -0.118 0.000 2.400 280 D HA 0.113 4.723 4.640 -0.050 0.000 0.238 280 D C 0.401 176.661 176.300 -0.067 0.000 1.157 280 D CA 0.254 54.190 54.000 -0.106 0.000 0.889 280 D CB 1.396 42.097 40.800 -0.165 0.000 1.199 280 D HN 0.021 nan 8.370 nan 0.000 0.436 281 L N 1.773 122.971 121.223 -0.043 0.000 2.298 281 L HA 0.336 4.646 4.340 -0.050 0.000 0.284 281 L C -0.327 176.518 176.870 -0.041 0.000 1.013 281 L CA -0.926 53.896 54.840 -0.030 0.000 0.824 281 L CB 1.544 43.599 42.059 -0.006 0.000 1.221 281 L HN 0.153 nan 8.230 nan 0.000 0.418 282 V N 1.811 121.694 119.914 -0.052 0.000 2.628 282 V HA 0.505 4.595 4.120 -0.050 0.000 0.306 282 V C -0.019 176.045 176.094 -0.050 0.000 1.045 282 V CA -0.996 61.265 62.300 -0.064 0.000 0.905 282 V CB 1.895 33.668 31.823 -0.083 0.000 0.997 282 V HN 0.602 nan 8.190 nan 0.000 0.436 283 L N 0.000 121.193 121.223 -0.050 0.000 2.949 283 L HA 0.000 4.310 4.340 -0.050 0.000 0.249 283 L CA 0.000 54.813 54.840 -0.044 0.000 0.813 283 L CB 0.000 42.031 42.059 -0.048 0.000 0.961 283 L HN 0.000 nan 8.230 nan 0.000 0.502