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 1poy_1_3 DATA FIRST_RESID 26 DATA SEQUENCE NNTLYFYNWT EYVPPGLLEQ FTKETGIKVI YSTYESNETM YAKLKTYKDG DATA SEQUENCE AYDLVVPSTY YVDKMRKEGM IQKIDKSKLT NFSNLDPDML NKPFDPNNDY DATA SEQUENCE SIPYIWGATA IGVNGDAVDP KSVTSWADLW KPEYKGSLLL TDDAREVFQM DATA SEQUENCE ALRKLGYSGN TTDPKEIEAA YNELKKLMPN VAAFNSDNPA NPYMEGEVNL DATA SEQUENCE GMIWNGSAFV ARQAGTPIDV VWPKEGGIFW MDSLAIPANA KNKEGALKLI DATA SEQUENCE NFLLRPDVAK QVAETIGYPT PNLAARKLLS PEVANDKTLY PDAETIKNGE DATA SEQUENCE WQNDVGAASS IYEEYYQKLK AGR 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 26 N HA 0.000 nan 4.740 nan 0.000 0.220 26 N C 0.000 175.535 175.510 0.042 0.000 1.280 26 N CA 0.000 53.075 53.050 0.042 0.000 0.885 26 N CB 0.000 38.512 38.487 0.042 0.000 1.341 27 N N 0.112 118.839 118.700 0.045 0.000 2.132 27 N HA -0.034 4.706 4.740 0.000 0.000 0.187 27 N C 0.595 176.140 175.510 0.059 0.000 1.038 27 N CA 1.565 54.640 53.050 0.041 0.000 0.846 27 N CB -0.411 38.097 38.487 0.035 0.000 1.012 27 N HN 0.577 nan 8.380 nan 0.000 0.429 28 T N -1.078 113.532 114.554 0.092 0.000 2.938 28 T HA 0.684 5.034 4.350 0.000 0.000 0.285 28 T C -0.667 174.120 174.700 0.146 0.000 1.028 28 T CA -0.871 61.290 62.100 0.101 0.000 1.005 28 T CB 2.316 71.251 68.868 0.111 0.000 1.157 28 T HN 0.097 nan 8.240 nan 0.000 0.550 29 L N 0.712 121.990 121.223 0.091 0.000 2.455 29 L HA 0.546 4.886 4.340 0.000 0.000 0.264 29 L C -2.072 174.831 176.870 0.055 0.000 0.968 29 L CA -0.778 54.153 54.840 0.151 0.000 0.827 29 L CB 1.886 44.014 42.059 0.115 0.000 1.317 29 L HN 0.740 nan 8.230 nan 0.000 0.407 30 Y N 5.137 125.525 120.300 0.147 0.000 2.402 30 Y HA 0.468 5.018 4.550 0.000 0.000 0.332 30 Y C -0.718 175.350 175.900 0.280 0.000 0.960 30 Y CA -0.533 57.675 58.100 0.180 0.000 1.228 30 Y CB 1.198 39.736 38.460 0.130 0.000 1.120 30 Y HN 0.378 nan 8.280 nan 0.000 0.491 31 F N 5.222 125.279 119.950 0.180 0.000 2.388 31 F HA 0.397 4.925 4.527 0.001 0.000 0.358 31 F C -1.573 174.387 175.800 0.266 0.000 1.122 31 F CA -2.014 56.117 58.000 0.219 0.000 1.056 31 F CB 0.298 39.414 39.000 0.193 0.000 1.155 31 F HN 0.285 nan 8.300 nan 0.000 0.461 32 Y N 6.955 127.474 120.300 0.364 0.000 2.330 32 Y HA 0.419 4.969 4.550 0.000 0.000 0.336 32 Y C -0.255 175.600 175.900 -0.076 0.000 1.036 32 Y CA -1.217 56.920 58.100 0.062 0.000 1.125 32 Y CB 0.965 39.573 38.460 0.246 0.000 1.194 32 Y HN 0.786 nan 8.280 nan 0.000 0.469 33 N N 2.602 120.936 118.700 -0.610 0.000 3.039 33 N HA 0.236 4.977 4.740 0.000 0.000 0.257 33 N C -1.651 173.080 175.510 -1.299 0.000 1.497 33 N CA -0.701 51.893 53.050 -0.759 0.000 0.861 33 N CB 1.081 39.310 38.487 -0.431 0.000 1.479 33 N HN 0.442 nan 8.380 nan 0.000 0.547 34 W N 1.299 122.091 121.300 -0.846 0.000 2.170 34 W HA 0.126 4.786 4.660 0.000 0.000 0.336 34 W C 1.997 178.204 176.519 -0.520 0.000 1.283 34 W CA -0.056 56.784 57.345 -0.842 0.000 1.224 34 W CB 0.484 29.306 29.460 -1.063 0.000 1.132 34 W HN 0.619 nan 8.180 nan 0.000 0.571 35 T N -0.656 113.800 114.554 -0.164 0.000 2.276 35 T HA -0.364 3.986 4.350 0.000 0.000 0.218 35 T C 1.036 175.780 174.700 0.072 0.000 1.547 35 T CA 1.888 63.964 62.100 -0.040 0.000 1.225 35 T CB -0.790 68.095 68.868 0.028 0.000 0.864 35 T HN 0.626 nan 8.240 nan 0.000 0.391 36 E N 0.705 120.961 120.200 0.095 0.000 2.495 36 E HA -0.090 4.260 4.350 0.000 0.000 0.204 36 E C 1.382 178.189 176.600 0.346 0.000 1.163 36 E CA 0.253 56.779 56.400 0.211 0.000 0.922 36 E CB -0.476 29.390 29.700 0.276 0.000 0.918 36 E HN 0.596 nan 8.360 nan 0.000 0.537 37 Y N 1.365 121.751 120.300 0.143 0.000 2.176 37 Y HA -0.036 4.514 4.550 0.000 0.000 0.291 37 Y C 1.639 177.625 175.900 0.144 0.000 1.122 37 Y CA 0.316 58.485 58.100 0.114 0.000 1.128 37 Y CB -0.345 38.191 38.460 0.127 0.000 1.005 37 Y HN 0.057 nan 8.280 nan 0.000 0.509 38 V N 0.453 120.547 119.914 0.301 0.000 2.394 38 V HA 0.528 4.649 4.120 0.000 0.000 0.282 38 V C -2.635 173.511 176.094 0.087 0.000 1.031 38 V CA -2.286 60.101 62.300 0.144 0.000 0.881 38 V CB 1.181 32.997 31.823 -0.012 0.000 0.982 38 V HN -0.085 nan 8.190 nan 0.000 0.451 39 P HA 0.458 nan 4.420 nan 0.000 0.274 39 P C -2.756 174.571 177.300 0.045 0.000 1.256 39 P CA -1.337 61.813 63.100 0.084 0.000 0.795 39 P CB -0.237 31.518 31.700 0.093 0.000 1.038 40 P HA 0.191 nan 4.420 nan 0.000 0.271 40 P C 0.816 178.138 177.300 0.037 0.000 1.216 40 P CA 0.647 63.765 63.100 0.031 0.000 0.776 40 P CB 0.288 32.014 31.700 0.042 0.000 0.881 41 G N 1.489 110.306 108.800 0.028 0.000 2.241 41 G HA2 -0.330 3.630 3.960 0.000 0.000 0.244 41 G HA3 -0.330 3.630 3.960 0.000 0.000 0.244 41 G C 0.770 175.714 174.900 0.073 0.000 0.998 41 G CA 0.317 45.444 45.100 0.045 0.000 0.621 41 G HN 0.555 nan 8.290 nan 0.000 0.519 42 L N 0.823 122.099 121.223 0.088 0.000 1.990 42 L HA 0.049 4.390 4.340 0.000 0.000 0.213 42 L C 2.680 179.658 176.870 0.181 0.000 1.072 42 L CA 2.497 57.443 54.840 0.177 0.000 0.755 42 L CB -0.344 41.828 42.059 0.188 0.000 0.889 42 L HN 0.272 nan 8.230 nan 0.000 0.432 43 L N -0.352 120.917 121.223 0.078 0.000 2.275 43 L HA -0.139 4.202 4.340 0.000 0.000 0.215 43 L C 2.508 179.408 176.870 0.050 0.000 1.119 43 L CA 1.385 56.250 54.840 0.042 0.000 0.790 43 L CB -1.642 40.421 42.059 0.007 0.000 0.919 43 L HN 0.475 nan 8.230 nan 0.000 0.443 44 E N -0.522 119.701 120.200 0.037 0.000 2.152 44 E HA -0.232 4.118 4.350 0.000 0.000 0.192 44 E C 1.967 178.568 176.600 0.001 0.000 0.983 44 E CA 0.526 56.937 56.400 0.018 0.000 0.818 44 E CB 0.017 29.730 29.700 0.022 0.000 0.758 44 E HN 0.575 nan 8.360 nan 0.000 0.467 45 Q N 0.426 120.252 119.800 0.043 0.000 2.050 45 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 45 Q C 2.035 177.990 176.000 -0.076 0.000 0.980 45 Q CA 1.317 57.160 55.803 0.068 0.000 0.840 45 Q CB -0.182 28.702 28.738 0.244 0.000 0.898 45 Q HN 0.265 nan 8.270 nan 0.000 0.424 46 F N 0.646 120.298 119.950 -0.497 0.000 2.269 46 F HA -0.161 4.366 4.527 0.000 0.000 0.301 46 F C 1.907 177.480 175.800 -0.378 0.000 1.082 46 F CA 1.741 59.226 58.000 -0.859 0.000 1.360 46 F CB -0.235 37.968 39.000 -1.329 0.000 1.041 46 F HN 0.003 nan 8.300 nan 0.000 0.512 47 T N -0.016 114.340 114.554 -0.330 0.000 2.851 47 T HA -0.098 4.253 4.350 0.000 0.000 0.262 47 T C 1.835 176.374 174.700 -0.269 0.000 1.043 47 T CA 1.055 62.971 62.100 -0.307 0.000 1.140 47 T CB -0.101 68.710 68.868 -0.095 0.000 0.872 47 T HN -0.021 nan 8.240 nan 0.000 0.446 48 K N 1.812 122.106 120.400 -0.176 0.000 2.034 48 K HA -0.107 4.214 4.320 0.000 0.000 0.214 48 K C 2.246 178.754 176.600 -0.152 0.000 1.051 48 K CA 1.551 57.767 56.287 -0.118 0.000 0.931 48 K CB -0.462 32.001 32.500 -0.062 0.000 0.715 48 K HN 0.502 nan 8.250 nan 0.000 0.446 49 E N -0.851 119.228 120.200 -0.202 0.000 2.110 49 E HA -0.126 4.224 4.350 0.000 0.000 0.193 49 E C 1.429 177.875 176.600 -0.258 0.000 0.988 49 E CA 1.721 58.005 56.400 -0.194 0.000 0.804 49 E CB -0.012 29.592 29.700 -0.159 0.000 0.745 49 E HN 0.583 nan 8.360 nan 0.000 0.458 50 T N -4.556 109.739 114.554 -0.432 0.000 2.958 50 T HA 0.332 4.682 4.350 0.000 0.000 0.256 50 T C 1.478 176.014 174.700 -0.273 0.000 0.983 50 T CA 0.261 62.130 62.100 -0.385 0.000 0.924 50 T CB 1.028 69.510 68.868 -0.644 0.000 1.136 50 T HN 0.238 nan 8.240 nan 0.000 0.506 51 G N 1.932 110.572 108.800 -0.267 0.000 2.143 51 G HA2 -0.208 3.752 3.960 0.000 0.000 0.248 51 G HA3 -0.208 3.752 3.960 0.000 0.000 0.248 51 G C 0.006 174.832 174.900 -0.123 0.000 0.991 51 G CA 0.136 45.142 45.100 -0.155 0.000 0.689 51 G HN 0.661 nan 8.290 nan 0.000 0.522 52 I N 0.846 121.310 120.570 -0.178 0.000 2.291 52 I HA 0.249 4.420 4.170 0.000 0.000 0.290 52 I C 0.632 176.782 176.117 0.055 0.000 1.050 52 I CA -0.807 60.481 61.300 -0.021 0.000 1.245 52 I CB 1.124 39.173 38.000 0.083 0.000 1.405 52 I HN 0.023 nan 8.210 nan 0.000 0.478 53 K N 6.370 126.794 120.400 0.040 0.000 2.368 53 K HA 0.250 4.570 4.320 0.000 0.000 0.282 53 K C -0.811 175.818 176.600 0.048 0.000 1.035 53 K CA -0.144 56.164 56.287 0.035 0.000 0.973 53 K CB 1.025 33.530 32.500 0.008 0.000 0.957 53 K HN 0.375 nan 8.250 nan 0.000 0.474 54 V N 6.530 126.476 119.914 0.052 0.000 2.409 54 V HA 0.478 4.598 4.120 0.000 0.000 0.291 54 V C -0.816 175.260 176.094 -0.030 0.000 1.020 54 V CA -0.842 61.476 62.300 0.031 0.000 0.848 54 V CB 0.993 32.883 31.823 0.111 0.000 0.990 54 V HN 0.646 nan 8.190 nan 0.000 0.430 55 I N 7.460 127.911 120.570 -0.199 0.000 2.352 55 I HA 0.280 4.451 4.170 0.000 0.000 0.290 55 I C -0.412 175.691 176.117 -0.023 0.000 1.036 55 I CA -0.189 60.976 61.300 -0.224 0.000 1.336 55 I CB 0.779 38.398 38.000 -0.635 0.000 1.407 55 I HN 0.735 nan 8.210 nan 0.000 0.497 56 Y N 5.596 125.850 120.300 -0.077 0.000 2.320 56 Y HA 0.451 5.001 4.550 0.000 0.000 0.334 56 Y C 0.175 176.059 175.900 -0.027 0.000 1.055 56 Y CA -0.308 57.759 58.100 -0.055 0.000 1.143 56 Y CB 1.450 39.872 38.460 -0.065 0.000 1.193 56 Y HN 0.591 nan 8.280 nan 0.000 0.477 57 S N 3.115 118.547 115.700 -0.446 0.000 2.549 57 S HA 0.790 5.260 4.470 0.000 0.000 0.280 57 S C -1.147 173.183 174.600 -0.450 0.000 1.109 57 S CA -0.474 57.562 58.200 -0.273 0.000 0.905 57 S CB 1.030 64.211 63.200 -0.032 0.000 1.081 57 S HN 0.796 nan 8.310 nan 0.000 0.477 58 T N 1.397 115.767 114.554 -0.306 0.000 2.906 58 T HA 0.796 5.146 4.350 0.000 0.000 0.295 58 T C -1.175 173.323 174.700 -0.337 0.000 1.061 58 T CA -0.694 61.115 62.100 -0.485 0.000 1.000 58 T CB 1.183 69.765 68.868 -0.478 0.000 1.103 58 T HN 0.661 nan 8.240 nan 0.000 0.486 59 Y N -0.990 118.968 120.300 -0.570 0.000 2.634 59 Y HA 0.787 5.337 4.550 0.000 0.000 0.340 59 Y C 0.155 175.775 175.900 -0.468 0.000 1.058 59 Y CA -1.533 56.205 58.100 -0.603 0.000 1.081 59 Y CB 1.304 39.172 38.460 -0.987 0.000 1.295 59 Y HN 0.707 nan 8.280 nan 0.000 0.487 60 E N 0.283 120.446 120.200 -0.062 0.000 2.714 60 E HA 0.304 4.654 4.350 0.000 0.000 0.219 60 E C -0.650 176.034 176.600 0.140 0.000 0.979 60 E CA -0.106 56.354 56.400 0.100 0.000 1.092 60 E CB 1.154 30.935 29.700 0.135 0.000 1.049 60 E HN 0.457 nan 8.360 nan 0.000 0.487 61 S N -0.113 115.458 115.700 -0.214 0.000 2.543 61 S HA 0.187 4.658 4.470 0.000 0.000 0.274 61 S C -0.035 174.220 174.600 -0.574 0.000 1.149 61 S CA -0.676 57.413 58.200 -0.185 0.000 0.866 61 S CB 1.182 64.339 63.200 -0.071 0.000 1.111 61 S HN 0.023 nan 8.310 nan 0.000 0.457 62 N N 1.942 120.393 118.700 -0.415 0.000 2.069 62 N HA -0.131 4.609 4.740 0.000 0.000 0.191 62 N C 1.073 176.140 175.510 -0.738 0.000 1.031 62 N CA 1.907 54.518 53.050 -0.731 0.000 0.852 62 N CB -0.258 37.718 38.487 -0.852 0.000 1.018 62 N HN 0.670 nan 8.380 nan 0.000 0.423 63 E N 0.082 120.009 120.200 -0.454 0.000 2.097 63 E HA -0.124 4.226 4.350 0.000 0.000 0.196 63 E C 2.034 178.549 176.600 -0.140 0.000 1.000 63 E CA 1.500 57.778 56.400 -0.205 0.000 0.804 63 E CB -0.501 29.153 29.700 -0.076 0.000 0.740 63 E HN 0.344 nan 8.360 nan 0.000 0.454 64 T N 1.081 115.504 114.554 -0.218 0.000 2.643 64 T HA -0.181 4.169 4.350 0.000 0.000 0.264 64 T C 1.749 176.292 174.700 -0.261 0.000 1.045 64 T CA 1.442 63.429 62.100 -0.189 0.000 1.155 64 T CB -0.268 68.473 68.868 -0.211 0.000 0.863 64 T HN 0.150 nan 8.240 nan 0.000 0.420 65 M N 0.351 119.595 119.600 -0.594 0.000 2.073 65 M HA -0.175 4.306 4.480 0.000 0.000 0.258 65 M C 2.250 178.366 176.300 -0.307 0.000 1.070 65 M CA 1.917 56.775 55.300 -0.738 0.000 1.103 65 M CB -0.685 30.924 32.600 -1.651 0.000 1.321 65 M HN 0.381 nan 8.290 nan 0.000 0.405 66 Y N 0.985 121.065 120.300 -0.367 0.000 2.097 66 Y HA -0.241 4.309 4.550 0.000 0.000 0.282 66 Y C 2.326 178.190 175.900 -0.061 0.000 1.152 66 Y CA 2.765 60.772 58.100 -0.154 0.000 1.136 66 Y CB -0.759 37.665 38.460 -0.060 0.000 0.975 66 Y HN 0.351 nan 8.280 nan 0.000 0.498 67 A N 0.288 123.140 122.820 0.053 0.000 1.858 67 A HA -0.223 4.097 4.320 0.000 0.000 0.216 67 A C 2.230 179.799 177.584 -0.025 0.000 1.190 67 A CA 2.005 54.056 52.037 0.023 0.000 0.617 67 A CB -0.862 18.196 19.000 0.097 0.000 0.827 67 A HN 0.501 nan 8.150 nan 0.000 0.443 68 K N -0.752 119.658 120.400 0.018 0.000 2.152 68 K HA -0.113 4.208 4.320 0.000 0.000 0.206 68 K C 1.652 178.274 176.600 0.038 0.000 1.048 68 K CA 1.407 57.752 56.287 0.096 0.000 0.933 68 K CB -0.354 32.245 32.500 0.165 0.000 0.721 68 K HN 0.317 nan 8.250 nan 0.000 0.447 69 L N 0.842 122.024 121.223 -0.069 0.000 2.217 69 L HA -0.016 4.324 4.340 0.000 0.000 0.211 69 L C 1.226 177.952 176.870 -0.240 0.000 1.107 69 L CA 1.583 56.322 54.840 -0.167 0.000 0.783 69 L CB 0.028 41.960 42.059 -0.212 0.000 0.919 69 L HN 0.048 nan 8.230 nan 0.000 0.442 70 K N -1.713 118.536 120.400 -0.253 0.000 2.410 70 K HA 0.152 4.473 4.320 0.000 0.000 0.200 70 K C 0.810 177.331 176.600 -0.131 0.000 1.023 70 K CA 0.837 56.989 56.287 -0.224 0.000 1.149 70 K CB 0.239 32.580 32.500 -0.266 0.000 0.859 70 K HN 0.456 nan 8.250 nan 0.000 0.514 71 T N -4.329 110.170 114.554 -0.093 0.000 3.207 71 T HA 0.108 4.458 4.350 0.000 0.000 0.277 71 T C -0.423 174.186 174.700 -0.152 0.000 0.865 71 T CA -0.398 61.654 62.100 -0.081 0.000 0.857 71 T CB -0.078 68.795 68.868 0.008 0.000 1.240 71 T HN -0.052 nan 8.240 nan 0.000 0.618 72 Y N 1.467 121.728 120.300 -0.064 0.000 2.442 72 Y HA 0.606 5.157 4.550 0.000 0.000 0.344 72 Y C 1.030 176.951 175.900 0.035 0.000 0.976 72 Y CA -1.427 56.659 58.100 -0.023 0.000 1.040 72 Y CB 2.512 40.955 38.460 -0.028 0.000 1.228 72 Y HN -0.061 nan 8.280 nan 0.000 0.451 73 K N 1.037 121.567 120.400 0.217 0.000 2.062 73 K HA -0.094 4.226 4.320 0.000 0.000 0.205 73 K C 0.011 176.778 176.600 0.278 0.000 1.051 73 K CA 2.002 58.510 56.287 0.369 0.000 0.941 73 K CB 0.081 32.611 32.500 0.050 0.000 0.719 73 K HN 0.735 nan 8.250 nan 0.000 0.440 74 D N 0.288 120.848 120.400 0.267 0.000 2.338 74 D HA 0.014 4.655 4.640 0.000 0.000 0.239 74 D C 1.128 177.379 176.300 -0.082 0.000 1.095 74 D CA 0.415 54.482 54.000 0.111 0.000 0.888 74 D CB 0.353 41.224 40.800 0.119 0.000 0.899 74 D HN 0.428 nan 8.370 nan 0.000 0.525 75 G N 0.388 109.067 108.800 -0.202 0.000 2.624 75 G HA2 0.377 4.337 3.960 0.000 0.000 0.216 75 G HA3 0.377 4.337 3.960 0.000 0.000 0.216 75 G C 0.222 174.498 174.900 -1.039 0.000 1.274 75 G CA 0.481 44.986 45.100 -0.992 0.000 0.856 75 G HN 0.442 nan 8.290 nan 0.000 0.555 76 A N -2.771 119.847 122.820 -0.337 0.000 2.538 76 A HA 0.484 4.804 4.320 0.000 0.000 0.306 76 A C -0.711 177.007 177.584 0.223 0.000 0.999 76 A CA -0.474 51.634 52.037 0.118 0.000 0.829 76 A CB -0.401 18.718 19.000 0.199 0.000 1.143 76 A HN 0.260 nan 8.150 nan 0.000 0.378 77 Y N 0.484 120.832 120.300 0.081 0.000 2.498 77 Y HA 0.148 4.699 4.550 0.000 0.000 0.259 77 Y C 1.406 177.359 175.900 0.087 0.000 1.086 77 Y CA 1.073 59.197 58.100 0.041 0.000 1.287 77 Y CB 0.744 39.172 38.460 -0.052 0.000 1.146 77 Y HN 0.711 nan 8.280 nan 0.000 0.523 78 D N -0.644 119.935 120.400 0.298 0.000 2.366 78 D HA 0.167 4.807 4.640 0.000 0.000 0.205 78 D C -0.335 176.045 176.300 0.133 0.000 1.022 78 D CA 0.639 54.758 54.000 0.197 0.000 0.868 78 D CB 1.200 42.115 40.800 0.191 0.000 0.953 78 D HN 0.063 nan 8.370 nan 0.000 0.514 79 L N 0.766 122.097 121.223 0.180 0.000 2.641 79 L HA 0.280 4.621 4.340 0.000 0.000 0.261 79 L C -1.698 175.359 176.870 0.311 0.000 0.926 79 L CA -0.592 54.314 54.840 0.111 0.000 0.917 79 L CB 2.129 44.085 42.059 -0.172 0.000 1.361 79 L HN -0.305 nan 8.230 nan 0.000 0.417 80 V N 3.980 124.058 119.914 0.272 0.000 3.007 80 V HA 0.598 4.719 4.120 0.000 0.000 0.311 80 V C -0.734 175.563 176.094 0.339 0.000 1.120 80 V CA -0.891 61.635 62.300 0.377 0.000 0.980 80 V CB 2.268 34.267 31.823 0.294 0.000 1.033 80 V HN 0.344 nan 8.190 nan 0.000 0.429 81 V N 4.549 124.731 119.914 0.447 0.000 2.217 81 V HA 0.303 4.423 4.120 0.000 0.000 0.264 81 V C -2.220 174.164 176.094 0.484 0.000 1.107 81 V CA -1.414 61.189 62.300 0.505 0.000 0.913 81 V CB 0.878 33.140 31.823 0.732 0.000 1.153 81 V HN 0.724 nan 8.190 nan 0.000 0.469 82 P HA 0.236 nan 4.420 nan 0.000 0.279 82 P C 0.153 177.584 177.300 0.219 0.000 1.239 82 P CA 0.092 63.308 63.100 0.194 0.000 0.789 82 P CB 1.277 33.075 31.700 0.163 0.000 0.933 83 S N 1.424 117.186 115.700 0.104 0.000 2.584 83 S HA 0.026 4.496 4.470 0.000 0.000 0.270 83 S C 1.845 176.324 174.600 -0.201 0.000 1.346 83 S CA 0.032 58.168 58.200 -0.106 0.000 1.018 83 S CB -0.132 62.730 63.200 -0.564 0.000 0.899 83 S HN 0.484 nan 8.310 nan 0.000 0.542 84 T N 1.212 115.659 114.554 -0.179 0.000 2.721 84 T HA -0.192 4.158 4.350 0.000 0.000 0.268 84 T C 1.460 175.899 174.700 -0.434 0.000 1.038 84 T CA 2.114 64.010 62.100 -0.340 0.000 1.145 84 T CB -0.551 68.195 68.868 -0.202 0.000 0.858 84 T HN 0.785 nan 8.240 nan 0.000 0.459 85 Y N -2.006 118.229 120.300 -0.108 0.000 2.583 85 Y HA 0.259 4.810 4.550 0.000 0.000 0.293 85 Y C 1.563 177.421 175.900 -0.070 0.000 1.157 85 Y CA -0.205 57.837 58.100 -0.098 0.000 1.315 85 Y CB -0.634 37.814 38.460 -0.020 0.000 1.021 85 Y HN 0.195 nan 8.280 nan 0.000 0.536 86 Y N -0.869 119.352 120.300 -0.132 0.000 2.449 86 Y HA 0.191 4.742 4.550 0.001 0.000 0.254 86 Y C 2.068 177.955 175.900 -0.021 0.000 1.140 86 Y CA -0.324 57.744 58.100 -0.053 0.000 1.272 86 Y CB 0.343 38.752 38.460 -0.086 0.000 1.114 86 Y HN 0.062 nan 8.280 nan 0.000 0.525 87 V N 0.080 120.028 119.914 0.057 0.000 2.261 87 V HA -0.287 3.834 4.120 0.000 0.000 0.246 87 V C 2.134 178.281 176.094 0.088 0.000 1.047 87 V CA 2.443 64.806 62.300 0.105 0.000 1.015 87 V CB -0.325 31.586 31.823 0.148 0.000 0.642 87 V HN 0.342 nan 8.190 nan 0.000 0.446 88 D N -0.243 120.195 120.400 0.064 0.000 2.144 88 D HA -0.185 4.455 4.640 0.000 0.000 0.199 88 D C 2.196 178.480 176.300 -0.026 0.000 0.984 88 D CA 1.372 55.392 54.000 0.034 0.000 0.834 88 D CB -0.162 40.679 40.800 0.068 0.000 0.955 88 D HN 0.256 nan 8.370 nan 0.000 0.465 89 K N 0.310 120.676 120.400 -0.058 0.000 1.965 89 K HA -0.139 4.181 4.320 0.000 0.000 0.214 89 K C 2.270 178.875 176.600 0.009 0.000 1.046 89 K CA 1.733 57.971 56.287 -0.083 0.000 0.944 89 K CB -0.445 31.909 32.500 -0.244 0.000 0.726 89 K HN 0.297 nan 8.250 nan 0.000 0.441 90 M N 0.001 119.658 119.600 0.095 0.000 2.521 90 M HA -0.167 4.314 4.480 0.000 0.000 0.260 90 M C 1.961 178.290 176.300 0.049 0.000 1.068 90 M CA 1.496 56.888 55.300 0.153 0.000 1.060 90 M CB -0.492 32.239 32.600 0.220 0.000 1.398 90 M HN 0.103 nan 8.290 nan 0.000 0.473 91 R N 2.351 122.836 120.500 -0.025 0.000 2.048 91 R HA -0.048 4.293 4.340 0.000 0.000 0.221 91 R C 2.241 178.453 176.300 -0.147 0.000 1.174 91 R CA 1.513 57.516 56.100 -0.163 0.000 0.971 91 R CB -0.076 30.043 30.300 -0.301 0.000 0.863 91 R HN 0.585 nan 8.270 nan 0.000 0.439 92 K N -0.312 120.024 120.400 -0.107 0.000 2.439 92 K HA -0.079 4.241 4.320 0.000 0.000 0.197 92 K C 1.533 178.114 176.600 -0.032 0.000 1.041 92 K CA 1.311 57.554 56.287 -0.073 0.000 0.970 92 K CB 0.144 32.609 32.500 -0.058 0.000 0.773 92 K HN 0.088 nan 8.250 nan 0.000 0.479 93 E N 0.957 121.153 120.200 -0.007 0.000 2.216 93 E HA -0.006 4.344 4.350 0.000 0.000 0.192 93 E C 0.949 177.555 176.600 0.010 0.000 0.988 93 E CA 1.157 57.574 56.400 0.029 0.000 0.834 93 E CB 0.011 29.771 29.700 0.100 0.000 0.772 93 E HN 0.531 nan 8.360 nan 0.000 0.479 94 G N 0.104 108.900 108.800 -0.007 0.000 2.137 94 G HA2 -0.314 3.646 3.960 0.000 0.000 0.237 94 G HA3 -0.314 3.646 3.960 0.000 0.000 0.237 94 G C 0.715 175.621 174.900 0.009 0.000 1.002 94 G CA 0.605 45.703 45.100 -0.004 0.000 0.702 94 G HN 0.277 nan 8.290 nan 0.000 0.515 95 M N -0.176 119.432 119.600 0.013 0.000 2.558 95 M HA 0.327 4.807 4.480 0.000 0.000 0.255 95 M C 1.252 177.572 176.300 0.032 0.000 1.113 95 M CA 0.982 56.282 55.300 0.000 0.000 1.097 95 M CB 0.044 32.630 32.600 -0.022 0.000 1.426 95 M HN 0.567 nan 8.290 nan 0.000 0.488 96 I N -1.545 119.071 120.570 0.076 0.000 2.828 96 I HA 0.510 4.680 4.170 0.000 0.000 0.302 96 I C -0.932 175.314 176.117 0.215 0.000 1.101 96 I CA -1.174 60.209 61.300 0.137 0.000 1.031 96 I CB 1.833 39.940 38.000 0.177 0.000 1.231 96 I HN 0.056 nan 8.210 nan 0.000 0.427 97 Q N 2.154 122.085 119.800 0.219 0.000 2.351 97 Q HA 0.582 4.923 4.340 0.000 0.000 0.273 97 Q C -1.247 174.815 176.000 0.103 0.000 1.077 97 Q CA -1.256 54.679 55.803 0.219 0.000 0.843 97 Q CB 1.830 30.633 28.738 0.108 0.000 1.367 97 Q HN 0.428 nan 8.270 nan 0.000 0.449 98 K N 1.226 121.572 120.400 -0.090 0.000 2.524 98 K HA 0.095 4.416 4.320 0.000 0.000 0.279 98 K C -0.517 175.950 176.600 -0.221 0.000 0.993 98 K CA 0.566 56.584 56.287 -0.450 0.000 1.030 98 K CB 0.152 32.442 32.500 -0.349 0.000 0.891 98 K HN 0.450 nan 8.250 nan 0.000 0.488 99 I N 1.897 122.323 120.570 -0.240 0.000 2.385 99 I HA 0.044 4.214 4.170 0.000 0.000 0.294 99 I C -0.004 176.033 176.117 -0.135 0.000 0.988 99 I CA -0.750 60.475 61.300 -0.125 0.000 1.265 99 I CB 1.480 39.435 38.000 -0.075 0.000 1.388 99 I HN 0.575 nan 8.210 nan 0.000 0.480 100 D N 6.519 126.864 120.400 -0.090 0.000 2.393 100 D HA 0.079 4.719 4.640 0.000 0.000 0.232 100 D C 1.083 177.325 176.300 -0.097 0.000 1.192 100 D CA -0.181 53.765 54.000 -0.090 0.000 0.882 100 D CB 0.803 41.570 40.800 -0.056 0.000 1.038 100 D HN 0.292 nan 8.370 nan 0.000 0.499 101 K N 1.701 122.008 120.400 -0.155 0.000 2.103 101 K HA -0.151 4.169 4.320 0.000 0.000 0.207 101 K C 1.927 178.444 176.600 -0.139 0.000 1.048 101 K CA 1.268 57.423 56.287 -0.219 0.000 0.930 101 K CB -0.403 31.890 32.500 -0.345 0.000 0.716 101 K HN 0.512 nan 8.250 nan 0.000 0.444 102 S N 1.718 117.359 115.700 -0.097 0.000 2.370 102 S HA -0.110 4.360 4.470 0.000 0.000 0.226 102 S C 1.778 176.366 174.600 -0.020 0.000 1.033 102 S CA 0.871 59.039 58.200 -0.053 0.000 1.011 102 S CB -0.159 63.015 63.200 -0.044 0.000 0.852 102 S HN 0.168 nan 8.310 nan 0.000 0.457 103 K N 0.931 121.322 120.400 -0.016 0.000 2.147 103 K HA 0.080 4.400 4.320 0.000 0.000 0.205 103 K C 0.307 176.925 176.600 0.031 0.000 1.049 103 K CA 0.421 56.714 56.287 0.010 0.000 0.936 103 K CB -0.638 31.868 32.500 0.011 0.000 0.722 103 K HN 0.352 nan 8.250 nan 0.000 0.446 104 L N 3.128 124.368 121.223 0.029 0.000 2.395 104 L HA 0.055 4.395 4.340 0.000 0.000 0.268 104 L C 1.568 178.495 176.870 0.095 0.000 1.223 104 L CA 0.611 55.497 54.840 0.077 0.000 1.093 104 L CB -0.805 41.326 42.059 0.120 0.000 1.349 104 L HN 0.187 nan 8.230 nan 0.000 0.427 105 T N -2.584 112.018 114.554 0.079 0.000 3.072 105 T HA -0.071 4.279 4.350 0.000 0.000 0.266 105 T C 1.271 176.025 174.700 0.091 0.000 1.127 105 T CA 0.626 62.771 62.100 0.074 0.000 1.107 105 T CB 0.080 68.981 68.868 0.055 0.000 0.910 105 T HN 0.332 nan 8.240 nan 0.000 0.513 106 N N -0.003 118.759 118.700 0.103 0.000 2.336 106 N HA 0.201 4.941 4.740 0.000 0.000 0.189 106 N C 0.890 176.455 175.510 0.092 0.000 1.113 106 N CA -0.113 52.984 53.050 0.079 0.000 0.858 106 N CB -0.284 38.233 38.487 0.050 0.000 0.970 106 N HN 0.441 nan 8.380 nan 0.000 0.471 107 F N 2.450 122.403 119.950 0.005 0.000 2.250 107 F HA -0.197 4.331 4.527 0.000 0.000 0.301 107 F C 2.150 177.950 175.800 -0.001 0.000 1.077 107 F CA 1.137 59.139 58.000 0.003 0.000 1.348 107 F CB -0.084 38.915 39.000 -0.002 0.000 1.040 107 F HN 0.002 nan 8.300 nan 0.000 0.509 108 S N -0.541 115.231 115.700 0.121 0.000 2.547 108 S HA -0.116 4.354 4.470 0.000 0.000 0.235 108 S C 1.409 175.980 174.600 -0.047 0.000 0.980 108 S CA 0.815 59.044 58.200 0.047 0.000 0.941 108 S CB -0.677 62.567 63.200 0.072 0.000 0.763 108 S HN 0.527 nan 8.310 nan 0.000 0.532 109 N N 1.007 119.659 118.700 -0.081 0.000 2.424 109 N HA 0.117 4.858 4.740 0.000 0.000 0.178 109 N C -0.303 175.134 175.510 -0.122 0.000 1.060 109 N CA 0.155 53.158 53.050 -0.079 0.000 0.901 109 N CB -0.058 38.398 38.487 -0.053 0.000 0.979 109 N HN 0.328 nan 8.380 nan 0.000 0.451 110 L N 3.590 124.679 121.223 -0.224 0.000 2.418 110 L HA 0.034 4.374 4.340 0.000 0.000 0.274 110 L C 0.838 177.593 176.870 -0.192 0.000 1.135 110 L CA -0.168 54.528 54.840 -0.240 0.000 0.870 110 L CB -0.221 41.587 42.059 -0.418 0.000 1.154 110 L HN 0.227 nan 8.230 nan 0.000 0.462 111 D N 6.495 126.818 120.400 -0.129 0.000 2.458 111 D HA -0.013 4.628 4.640 0.000 0.000 0.243 111 D C -1.819 174.396 176.300 -0.142 0.000 1.146 111 D CA -1.030 52.900 54.000 -0.116 0.000 0.877 111 D CB 1.471 42.214 40.800 -0.096 0.000 1.176 111 D HN 0.377 nan 8.370 nan 0.000 0.461 112 P HA -0.128 nan 4.420 nan 0.000 0.228 112 P C 0.490 177.709 177.300 -0.135 0.000 1.151 112 P CA 0.615 63.649 63.100 -0.110 0.000 0.770 112 P CB 0.268 31.923 31.700 -0.075 0.000 0.786 113 D N -0.373 119.931 120.400 -0.159 0.000 2.378 113 D HA -0.012 4.628 4.640 0.000 0.000 0.222 113 D C 1.462 177.598 176.300 -0.272 0.000 0.980 113 D CA 0.917 54.796 54.000 -0.202 0.000 0.907 113 D CB 0.105 40.775 40.800 -0.217 0.000 0.899 113 D HN 0.340 nan 8.370 nan 0.000 0.527 114 M N -0.366 119.087 119.600 -0.245 0.000 2.306 114 M HA 0.173 4.653 4.480 0.000 0.000 0.292 114 M C 1.236 177.434 176.300 -0.170 0.000 1.018 114 M CA 0.164 55.310 55.300 -0.257 0.000 1.007 114 M CB 1.038 33.494 32.600 -0.241 0.000 1.510 114 M HN -0.064 nan 8.290 nan 0.000 0.537 115 L N 0.050 121.184 121.223 -0.149 0.000 2.766 115 L HA 0.130 4.470 4.340 0.000 0.000 0.242 115 L C 1.229 178.030 176.870 -0.116 0.000 1.136 115 L CA 0.289 55.072 54.840 -0.096 0.000 0.933 115 L CB -0.299 41.743 42.059 -0.029 0.000 1.241 115 L HN 0.437 nan 8.230 nan 0.000 0.522 116 N N -0.705 117.906 118.700 -0.149 0.000 2.336 116 N HA -0.029 4.712 4.740 0.000 0.000 0.189 116 N C 0.010 175.403 175.510 -0.195 0.000 1.113 116 N CA -0.376 52.590 53.050 -0.139 0.000 0.858 116 N CB 0.153 38.572 38.487 -0.113 0.000 0.970 116 N HN -0.030 nan 8.380 nan 0.000 0.471 117 K N 1.509 121.723 120.400 -0.310 0.000 2.437 117 K HA 0.022 4.343 4.320 0.000 0.000 0.277 117 K C -1.775 174.523 176.600 -0.504 0.000 1.073 117 K CA -1.413 54.598 56.287 -0.460 0.000 1.105 117 K CB 0.088 32.157 32.500 -0.718 0.000 0.881 117 K HN 0.061 nan 8.250 nan 0.000 0.475 118 P HA -0.208 nan 4.420 nan 0.000 0.218 118 P C 0.962 178.256 177.300 -0.010 0.000 1.147 118 P CA 1.301 64.359 63.100 -0.070 0.000 0.827 118 P CB -0.196 31.522 31.700 0.029 0.000 0.778 119 F N -2.275 117.702 119.950 0.045 0.000 2.502 119 F HA 0.146 4.673 4.527 0.000 0.000 0.298 119 F C 0.494 176.337 175.800 0.072 0.000 1.111 119 F CA 0.532 58.565 58.000 0.056 0.000 1.445 119 F CB -0.587 38.458 39.000 0.075 0.000 1.081 119 F HN -0.193 nan 8.300 nan 0.000 0.558 120 D N 0.107 120.389 120.400 -0.198 0.000 2.934 120 D HA 0.224 4.864 4.640 0.000 0.000 0.249 120 D C -2.144 174.060 176.300 -0.160 0.000 1.293 120 D CA -1.996 51.977 54.000 -0.045 0.000 0.812 120 D CB 0.879 41.718 40.800 0.066 0.000 1.439 120 D HN -0.174 nan 8.370 nan 0.000 0.555 121 P HA -0.151 nan 4.420 nan 0.000 0.217 121 P C -0.161 177.098 177.300 -0.067 0.000 1.162 121 P CA 1.520 64.570 63.100 -0.083 0.000 0.901 121 P CB 0.006 31.689 31.700 -0.029 0.000 0.793 122 N N -1.885 116.797 118.700 -0.030 0.000 2.735 122 N HA 0.191 4.932 4.740 0.000 0.000 0.312 122 N C -0.489 174.999 175.510 -0.038 0.000 1.843 122 N CA -0.562 52.468 53.050 -0.033 0.000 0.945 122 N CB -0.771 37.692 38.487 -0.041 0.000 1.299 122 N HN -0.126 nan 8.380 nan 0.000 0.489 123 N N 1.029 119.730 118.700 0.002 0.000 2.691 123 N HA -0.214 4.527 4.740 0.000 0.000 0.257 123 N C -0.265 175.224 175.510 -0.036 0.000 0.966 123 N CA 0.772 53.851 53.050 0.049 0.000 0.810 123 N CB -0.209 38.394 38.487 0.192 0.000 0.932 123 N HN 0.624 nan 8.380 nan 0.000 0.546 124 D N -1.062 119.291 120.400 -0.078 0.000 2.289 124 D HA -0.050 4.590 4.640 0.000 0.000 0.207 124 D C 0.927 176.924 176.300 -0.504 0.000 0.966 124 D CA 1.062 54.880 54.000 -0.303 0.000 0.868 124 D CB 0.145 40.721 40.800 -0.373 0.000 0.943 124 D HN 0.526 nan 8.370 nan 0.000 0.514 125 Y N -0.164 120.177 120.300 0.069 0.000 2.500 125 Y HA 0.160 4.710 4.550 0.000 0.000 0.246 125 Y C 0.269 176.250 175.900 0.134 0.000 1.146 125 Y CA -0.330 57.827 58.100 0.095 0.000 1.230 125 Y CB 0.817 39.340 38.460 0.105 0.000 1.214 125 Y HN -0.199 nan 8.280 nan 0.000 0.526 126 S N -0.131 115.714 115.700 0.242 0.000 2.548 126 S HA 0.532 5.002 4.470 0.000 0.000 0.278 126 S C -1.495 173.254 174.600 0.248 0.000 1.150 126 S CA -0.835 57.520 58.200 0.257 0.000 0.907 126 S CB 1.298 64.702 63.200 0.340 0.000 1.108 126 S HN -0.017 nan 8.310 nan 0.000 0.459 127 I N 1.965 122.670 120.570 0.224 0.000 2.355 127 I HA 0.444 4.614 4.170 0.000 0.000 0.288 127 I C -2.647 173.600 176.117 0.216 0.000 0.999 127 I CA -2.629 58.805 61.300 0.223 0.000 1.163 127 I CB 0.833 38.942 38.000 0.182 0.000 1.316 127 I HN 0.401 nan 8.210 nan 0.000 0.454 128 P HA -0.085 nan 4.420 nan 0.000 0.258 128 P C -0.145 177.308 177.300 0.255 0.000 1.172 128 P CA 0.644 63.867 63.100 0.205 0.000 0.762 128 P CB 0.463 32.225 31.700 0.103 0.000 0.764 129 Y N 6.034 126.415 120.300 0.135 0.000 2.269 129 Y HA 0.379 4.930 4.550 0.000 0.000 0.279 129 Y C 0.523 176.445 175.900 0.036 0.000 1.118 129 Y CA 0.729 58.882 58.100 0.088 0.000 1.145 129 Y CB 0.194 38.730 38.460 0.128 0.000 1.081 129 Y HN 0.156 nan 8.280 nan 0.000 0.501 130 I N 1.447 121.907 120.570 -0.182 0.000 2.692 130 I HA 0.200 4.370 4.170 0.000 0.000 0.293 130 I C -1.110 175.021 176.117 0.024 0.000 1.200 130 I CA -0.841 60.272 61.300 -0.312 0.000 1.036 130 I CB 2.215 39.624 38.000 -0.986 0.000 1.258 130 I HN 0.311 nan 8.210 nan 0.000 0.421 131 W N 4.538 125.790 121.300 -0.079 0.000 2.758 131 W HA 0.943 5.603 4.660 0.001 0.000 0.355 131 W C -0.409 175.891 176.519 -0.364 0.000 1.223 131 W CA -1.047 56.277 57.345 -0.035 0.000 1.182 131 W CB 0.868 30.413 29.460 0.143 0.000 1.464 131 W HN 0.665 nan 8.180 nan 0.000 0.630 132 G N -0.564 107.822 108.800 -0.691 0.000 2.427 132 G HA2 0.635 4.595 3.960 0.000 0.000 0.306 132 G HA3 0.635 4.595 3.960 0.000 0.000 0.306 132 G C -2.301 171.876 174.900 -1.204 0.000 1.280 132 G CA -0.141 44.203 45.100 -1.260 0.000 0.837 132 G HN 1.142 nan 8.290 nan 0.000 0.482 133 A N -1.212 121.123 122.820 -0.809 0.000 2.606 133 A HA 0.868 5.189 4.320 0.000 0.000 0.293 133 A C -0.707 176.892 177.584 0.025 0.000 1.082 133 A CA -0.292 51.511 52.037 -0.391 0.000 0.685 133 A CB 1.607 20.610 19.000 0.006 0.000 1.284 133 A HN 1.171 nan 8.150 nan 0.000 0.408 134 T N 1.201 115.857 114.554 0.169 0.000 2.770 134 T HA 0.716 5.066 4.350 0.000 0.000 0.283 134 T C 0.251 175.050 174.700 0.165 0.000 0.988 134 T CA 0.448 62.764 62.100 0.360 0.000 0.957 134 T CB 1.303 70.485 68.868 0.524 0.000 0.930 134 T HN 1.416 nan 8.240 nan 0.000 0.443 135 A N 3.104 125.905 122.820 -0.031 0.000 2.985 135 A HA 0.909 5.229 4.320 0.000 0.000 0.248 135 A C -1.095 176.336 177.584 -0.255 0.000 1.195 135 A CA -0.854 50.959 52.037 -0.372 0.000 0.798 135 A CB 0.700 19.144 19.000 -0.926 0.000 1.376 135 A HN 0.755 nan 8.150 nan 0.000 0.574 136 I N 1.261 121.549 120.570 -0.470 0.000 2.328 136 I HA 0.466 4.637 4.170 0.000 0.000 0.287 136 I C 0.662 176.641 176.117 -0.229 0.000 1.012 136 I CA -0.170 60.964 61.300 -0.277 0.000 1.195 136 I CB 1.335 39.121 38.000 -0.357 0.000 1.350 136 I HN 0.628 nan 8.210 nan 0.000 0.464 137 G N 5.342 114.062 108.800 -0.134 0.000 2.377 137 G HA2 0.567 4.528 3.960 0.000 0.000 0.299 137 G HA3 0.567 4.528 3.960 0.000 0.000 0.299 137 G C -0.895 174.008 174.900 0.006 0.000 1.150 137 G CA -0.391 44.605 45.100 -0.174 0.000 0.847 137 G HN 0.488 nan 8.290 nan 0.000 0.501 138 V N 1.729 121.632 119.914 -0.019 0.000 2.888 138 V HA 0.586 4.706 4.120 0.000 0.000 0.309 138 V C -1.068 175.061 176.094 0.057 0.000 1.114 138 V CA -1.412 60.928 62.300 0.066 0.000 0.940 138 V CB 2.155 33.978 31.823 -0.000 0.000 1.021 138 V HN 0.660 nan 8.190 nan 0.000 0.426 139 N N 3.944 122.709 118.700 0.107 0.000 2.402 139 N HA 0.281 5.021 4.740 0.000 0.000 0.252 139 N C 1.252 176.781 175.510 0.031 0.000 1.118 139 N CA 0.870 53.964 53.050 0.073 0.000 0.945 139 N CB 1.541 40.080 38.487 0.087 0.000 1.147 139 N HN 1.052 nan 8.380 nan 0.000 0.495 140 G N 2.972 111.779 108.800 0.012 0.000 2.479 140 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 140 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 140 G C 1.103 176.008 174.900 0.007 0.000 1.115 140 G CA 0.430 45.532 45.100 0.005 0.000 0.757 140 G HN 0.553 nan 8.290 nan 0.000 0.560 141 D N 0.229 120.635 120.400 0.009 0.000 2.103 141 D HA 0.130 4.770 4.640 0.000 0.000 0.199 141 D C 2.749 179.054 176.300 0.009 0.000 0.978 141 D CA 1.258 55.262 54.000 0.007 0.000 0.829 141 D CB -0.120 40.684 40.800 0.006 0.000 0.981 141 D HN 0.244 nan 8.370 nan 0.000 0.464 142 A N -0.312 122.516 122.820 0.013 0.000 1.903 142 A HA 0.189 4.510 4.320 0.000 0.000 0.213 142 A C 0.856 178.451 177.584 0.018 0.000 1.185 142 A CA 0.511 52.555 52.037 0.011 0.000 0.628 142 A CB 0.146 19.150 19.000 0.007 0.000 0.830 142 A HN 0.092 nan 8.150 nan 0.000 0.446 143 V N 0.481 120.409 119.914 0.023 0.000 2.815 143 V HA 0.325 4.445 4.120 0.000 0.000 0.314 143 V C -0.898 175.212 176.094 0.026 0.000 1.064 143 V CA -1.042 61.279 62.300 0.034 0.000 0.952 143 V CB 1.808 33.657 31.823 0.042 0.000 1.020 143 V HN 0.367 nan 8.190 nan 0.000 0.439 144 D N 3.345 123.763 120.400 0.030 0.000 2.316 144 D HA 0.282 4.922 4.640 0.000 0.000 0.245 144 D C -1.804 174.507 176.300 0.018 0.000 1.171 144 D CA -1.658 52.355 54.000 0.021 0.000 0.856 144 D CB 2.287 43.100 40.800 0.022 0.000 1.090 144 D HN 0.210 nan 8.370 nan 0.000 0.476 145 P HA -0.126 nan 4.420 nan 0.000 0.217 145 P C 1.048 178.345 177.300 -0.004 0.000 1.148 145 P CA 1.053 64.148 63.100 -0.009 0.000 0.828 145 P CB 0.346 32.036 31.700 -0.017 0.000 0.783 146 K N -0.562 119.842 120.400 0.006 0.000 2.442 146 K HA -0.044 4.277 4.320 0.000 0.000 0.198 146 K C 1.602 178.214 176.600 0.020 0.000 1.044 146 K CA 1.037 57.331 56.287 0.011 0.000 0.948 146 K CB -0.160 32.347 32.500 0.013 0.000 0.762 146 K HN 0.123 nan 8.250 nan 0.000 0.472 147 S N -0.552 115.166 115.700 0.031 0.000 2.446 147 S HA 0.028 4.499 4.470 0.000 0.000 0.225 147 S C 0.521 175.162 174.600 0.067 0.000 1.016 147 S CA -0.003 58.232 58.200 0.057 0.000 0.943 147 S CB 0.409 63.662 63.200 0.089 0.000 0.786 147 S HN -0.065 nan 8.310 nan 0.000 0.508 148 V N 1.422 121.355 119.914 0.032 0.000 2.483 148 V HA 0.582 4.703 4.120 0.000 0.000 0.295 148 V C 0.693 176.772 176.094 -0.025 0.000 1.035 148 V CA -0.274 62.029 62.300 0.005 0.000 0.896 148 V CB 1.550 33.344 31.823 -0.048 0.000 0.986 148 V HN 0.282 nan 8.190 nan 0.000 0.447 149 T N 1.089 115.626 114.554 -0.028 0.000 3.252 149 T HA 0.266 4.616 4.350 0.000 0.000 0.295 149 T C 0.006 174.662 174.700 -0.072 0.000 0.897 149 T CA 0.632 62.706 62.100 -0.042 0.000 0.905 149 T CB -0.097 68.767 68.868 -0.007 0.000 1.202 149 T HN 0.975 nan 8.240 nan 0.000 0.592 150 S N -1.573 114.079 115.700 -0.081 0.000 2.595 150 S HA 0.399 4.869 4.470 0.000 0.000 0.270 150 S C -0.012 174.587 174.600 -0.001 0.000 1.145 150 S CA -0.957 57.185 58.200 -0.097 0.000 0.825 150 S CB 0.018 63.219 63.200 0.001 0.000 1.107 150 S HN 0.274 nan 8.310 nan 0.000 0.461 151 W N 0.806 122.151 121.300 0.074 0.000 2.363 151 W HA 0.008 4.668 4.660 0.000 0.000 0.296 151 W C 2.769 179.436 176.519 0.246 0.000 1.212 151 W CA 0.942 58.373 57.345 0.144 0.000 1.260 151 W CB -0.421 29.134 29.460 0.158 0.000 1.131 151 W HN 0.936 nan 8.180 nan 0.000 0.530 152 A N 1.136 124.167 122.820 0.351 0.000 1.869 152 A HA -0.333 3.988 4.320 0.000 0.000 0.218 152 A C 1.637 179.410 177.584 0.314 0.000 1.203 152 A CA 2.496 54.642 52.037 0.182 0.000 0.638 152 A CB -1.178 17.848 19.000 0.043 0.000 0.831 152 A HN 0.236 nan 8.150 nan 0.000 0.450 153 D N -0.186 120.360 120.400 0.244 0.000 2.172 153 D HA -0.180 4.461 4.640 0.000 0.000 0.196 153 D C 1.633 178.147 176.300 0.355 0.000 0.999 153 D CA 1.334 55.494 54.000 0.267 0.000 0.856 153 D CB -0.544 40.369 40.800 0.190 0.000 0.934 153 D HN 0.329 nan 8.370 nan 0.000 0.453 154 L N -0.432 120.969 121.223 0.296 0.000 2.270 154 L HA -0.171 4.170 4.340 0.000 0.000 0.217 154 L C 2.226 179.241 176.870 0.242 0.000 1.107 154 L CA 1.087 56.013 54.840 0.143 0.000 0.772 154 L CB -0.674 41.460 42.059 0.125 0.000 0.902 154 L HN 0.285 nan 8.230 nan 0.000 0.439 155 W N 0.270 121.640 121.300 0.117 0.000 2.770 155 W HA 0.011 4.671 4.660 0.001 0.000 0.256 155 W C 0.856 177.445 176.519 0.116 0.000 1.291 155 W CA -0.261 57.138 57.345 0.089 0.000 1.396 155 W CB 0.057 29.543 29.460 0.044 0.000 1.114 155 W HN 0.085 nan 8.180 nan 0.000 0.637 156 K N 0.851 121.492 120.400 0.400 0.000 2.550 156 K HA -0.114 4.206 4.320 0.000 0.000 0.280 156 K C -1.608 175.042 176.600 0.083 0.000 0.987 156 K CA -0.497 55.908 56.287 0.197 0.000 1.048 156 K CB 0.130 32.699 32.500 0.115 0.000 0.879 156 K HN -0.164 nan 8.250 nan 0.000 0.491 157 P HA -0.236 nan 4.420 nan 0.000 0.216 157 P C 1.035 178.269 177.300 -0.110 0.000 1.150 157 P CA 1.387 64.466 63.100 -0.036 0.000 0.843 157 P CB 0.193 31.873 31.700 -0.033 0.000 0.787 158 E N -1.225 118.826 120.200 -0.247 0.000 2.401 158 E HA -0.199 4.151 4.350 0.000 0.000 0.199 158 E C 0.403 176.838 176.600 -0.275 0.000 1.023 158 E CA 1.123 57.342 56.400 -0.302 0.000 0.859 158 E CB -0.981 28.470 29.700 -0.414 0.000 0.780 158 E HN 0.293 nan 8.360 nan 0.000 0.523 159 Y N 1.316 121.594 120.300 -0.036 0.000 2.676 159 Y HA 0.295 4.846 4.550 0.000 0.000 0.331 159 Y C -0.169 175.680 175.900 -0.085 0.000 1.128 159 Y CA -0.676 57.388 58.100 -0.060 0.000 1.360 159 Y CB -0.384 38.041 38.460 -0.057 0.000 1.176 159 Y HN -0.153 nan 8.280 nan 0.000 0.518 160 K N 0.304 120.722 120.400 0.029 0.000 2.436 160 K HA 0.157 4.477 4.320 0.000 0.000 0.282 160 K C 1.178 177.759 176.600 -0.032 0.000 1.044 160 K CA 0.660 56.937 56.287 -0.016 0.000 1.028 160 K CB 0.134 32.615 32.500 -0.031 0.000 0.919 160 K HN 0.592 nan 8.250 nan 0.000 0.474 161 G N 2.567 111.330 108.800 -0.062 0.000 2.422 161 G HA2 -0.311 3.649 3.960 0.000 0.000 0.301 161 G HA3 -0.311 3.649 3.960 0.000 0.000 0.301 161 G C 0.227 175.074 174.900 -0.089 0.000 0.981 161 G CA 0.933 45.983 45.100 -0.085 0.000 0.994 161 G HN 0.657 nan 8.290 nan 0.000 0.514 162 S N -2.127 113.522 115.700 -0.086 0.000 3.021 162 S HA 0.618 5.089 4.470 0.000 0.000 0.252 162 S C -0.221 174.281 174.600 -0.164 0.000 0.996 162 S CA -0.561 57.579 58.200 -0.099 0.000 1.084 162 S CB 0.760 63.940 63.200 -0.033 0.000 1.021 162 S HN 0.345 nan 8.310 nan 0.000 0.566 163 L N 2.065 123.161 121.223 -0.211 0.000 2.362 163 L HA 0.609 4.949 4.340 0.000 0.000 0.271 163 L C -0.629 176.055 176.870 -0.309 0.000 1.002 163 L CA -0.821 53.856 54.840 -0.271 0.000 0.818 163 L CB 1.898 43.793 42.059 -0.274 0.000 1.298 163 L HN 0.344 nan 8.230 nan 0.000 0.420 164 L N 3.777 124.813 121.223 -0.312 0.000 2.325 164 L HA 0.573 4.913 4.340 0.000 0.000 0.279 164 L C -1.282 175.450 176.870 -0.229 0.000 1.054 164 L CA -0.538 54.139 54.840 -0.270 0.000 0.804 164 L CB 1.684 43.612 42.059 -0.217 0.000 1.200 164 L HN 0.528 nan 8.230 nan 0.000 0.436 165 L N 2.658 123.715 121.223 -0.277 0.000 2.431 165 L HA 0.380 4.720 4.340 0.000 0.000 0.266 165 L C 0.150 176.945 176.870 -0.124 0.000 0.978 165 L CA -0.028 54.664 54.840 -0.248 0.000 0.822 165 L CB 2.122 43.893 42.059 -0.480 0.000 1.310 165 L HN 0.622 nan 8.230 nan 0.000 0.409 166 T N 1.034 115.511 114.554 -0.129 0.000 2.916 166 T HA 0.020 4.370 4.350 0.000 0.000 0.303 166 T C 0.053 174.777 174.700 0.039 0.000 1.025 166 T CA -0.021 61.937 62.100 -0.236 0.000 1.142 166 T CB 0.105 68.677 68.868 -0.494 0.000 0.947 166 T HN 0.509 nan 8.240 nan 0.000 0.544 167 D N 3.820 124.255 120.400 0.059 0.000 2.801 167 D HA 0.138 4.778 4.640 0.000 0.000 0.232 167 D C -0.426 175.959 176.300 0.141 0.000 1.128 167 D CA 0.147 54.286 54.000 0.232 0.000 1.003 167 D CB -0.294 40.610 40.800 0.174 0.000 1.110 167 D HN 0.463 nan 8.370 nan 0.000 0.477 168 D N -0.283 120.158 120.400 0.068 0.000 2.787 168 D HA 0.286 4.927 4.640 0.000 0.000 0.246 168 D C 0.734 176.796 176.300 -0.397 0.000 1.150 168 D CA -0.573 53.378 54.000 -0.082 0.000 0.864 168 D CB 2.145 42.990 40.800 0.076 0.000 1.481 168 D HN 0.152 nan 8.370 nan 0.000 0.509 169 A N 4.358 126.779 122.820 -0.665 0.000 1.873 169 A HA -0.209 4.112 4.320 0.000 0.000 0.218 169 A C 1.877 179.278 177.584 -0.306 0.000 1.193 169 A CA 1.262 52.841 52.037 -0.763 0.000 0.629 169 A CB -0.071 18.631 19.000 -0.496 0.000 0.826 169 A HN 0.537 nan 8.150 nan 0.000 0.447 170 R N -0.316 120.002 120.500 -0.304 0.000 2.153 170 R HA 0.006 4.346 4.340 0.000 0.000 0.218 170 R C 1.850 178.075 176.300 -0.125 0.000 1.072 170 R CA 1.160 57.046 56.100 -0.356 0.000 0.990 170 R CB -0.481 29.470 30.300 -0.582 0.000 0.889 170 R HN 0.746 nan 8.270 nan 0.000 0.452 171 E N 0.266 120.448 120.200 -0.030 0.000 2.051 171 E HA -0.066 4.284 4.350 0.000 0.000 0.189 171 E C 2.024 178.629 176.600 0.008 0.000 0.979 171 E CA 0.863 57.285 56.400 0.036 0.000 0.803 171 E CB 0.044 29.816 29.700 0.119 0.000 0.761 171 E HN -0.040 nan 8.360 nan 0.000 0.451 172 V N 1.013 120.975 119.914 0.079 0.000 2.392 172 V HA -0.257 3.863 4.120 0.000 0.000 0.249 172 V C 1.937 178.126 176.094 0.159 0.000 1.059 172 V CA 1.692 64.073 62.300 0.135 0.000 1.051 172 V CB -0.490 31.551 31.823 0.362 0.000 0.658 172 V HN 0.162 nan 8.190 nan 0.000 0.455 173 F N -0.016 119.971 119.950 0.062 0.000 2.118 173 F HA -0.105 4.422 4.527 0.000 0.000 0.293 173 F C 2.640 178.484 175.800 0.073 0.000 1.102 173 F CA 1.798 59.885 58.000 0.145 0.000 1.247 173 F CB -0.805 38.358 39.000 0.272 0.000 1.017 173 F HN 0.067 nan 8.300 nan 0.000 0.475 174 Q N 0.290 120.217 119.800 0.211 0.000 2.197 174 Q HA -0.321 4.019 4.340 0.000 0.000 0.211 174 Q C 2.271 178.249 176.000 -0.037 0.000 0.993 174 Q CA 2.494 58.349 55.803 0.087 0.000 0.883 174 Q CB -0.327 28.424 28.738 0.022 0.000 0.916 174 Q HN 0.521 nan 8.270 nan 0.000 0.418 175 M N -0.556 118.915 119.600 -0.215 0.000 2.065 175 M HA -0.199 4.282 4.480 0.000 0.000 0.259 175 M C 2.042 178.248 176.300 -0.156 0.000 1.069 175 M CA 2.061 57.034 55.300 -0.544 0.000 1.110 175 M CB -0.237 31.883 32.600 -0.800 0.000 1.328 175 M HN 0.334 nan 8.290 nan 0.000 0.405 176 A N 0.507 123.348 122.820 0.034 0.000 1.930 176 A HA -0.121 4.199 4.320 0.000 0.000 0.217 176 A C 1.920 179.495 177.584 -0.015 0.000 1.175 176 A CA 1.125 53.220 52.037 0.096 0.000 0.627 176 A CB -0.845 18.232 19.000 0.128 0.000 0.815 176 A HN 0.539 nan 8.150 nan 0.000 0.443 177 L N 0.047 121.308 121.223 0.063 0.000 2.042 177 L HA -0.134 4.206 4.340 0.000 0.000 0.210 177 L C 2.581 179.449 176.870 -0.003 0.000 1.076 177 L CA 1.753 56.643 54.840 0.085 0.000 0.749 177 L CB -1.051 41.138 42.059 0.217 0.000 0.893 177 L HN 0.409 nan 8.230 nan 0.000 0.432 178 R N -0.663 119.852 120.500 0.026 0.000 2.119 178 R HA -0.142 4.198 4.340 0.000 0.000 0.222 178 R C 2.111 178.424 176.300 0.022 0.000 1.088 178 R CA 0.840 56.979 56.100 0.064 0.000 0.984 178 R CB -0.136 30.266 30.300 0.170 0.000 0.884 178 R HN 0.353 nan 8.270 nan 0.000 0.447 179 K N 1.684 122.064 120.400 -0.034 0.000 1.991 179 K HA -0.131 4.190 4.320 0.000 0.000 0.212 179 K C 2.031 178.504 176.600 -0.211 0.000 1.049 179 K CA 1.282 57.491 56.287 -0.129 0.000 0.932 179 K CB -0.231 32.057 32.500 -0.354 0.000 0.717 179 K HN 0.052 nan 8.250 nan 0.000 0.441 180 L N -0.482 120.558 121.223 -0.304 0.000 2.187 180 L HA -0.144 4.196 4.340 0.000 0.000 0.213 180 L C 1.849 178.426 176.870 -0.488 0.000 1.100 180 L CA 1.336 55.884 54.840 -0.486 0.000 0.765 180 L CB -0.436 41.154 42.059 -0.782 0.000 0.904 180 L HN 0.838 nan 8.230 nan 0.000 0.437 181 G N -1.467 107.166 108.800 -0.280 0.000 4.024 181 G HA2 -0.316 3.644 3.960 0.000 0.000 0.206 181 G HA3 -0.316 3.644 3.960 0.000 0.000 0.206 181 G C 0.071 174.957 174.900 -0.024 0.000 1.608 181 G CA -0.031 44.997 45.100 -0.121 0.000 1.221 181 G HN 0.295 nan 8.290 nan 0.000 0.623 182 Y N 3.020 123.354 120.300 0.057 0.000 2.745 182 Y HA 0.503 5.053 4.550 0.000 0.000 0.335 182 Y C 0.732 176.688 175.900 0.093 0.000 1.212 182 Y CA -0.271 57.872 58.100 0.071 0.000 1.535 182 Y CB 0.003 38.502 38.460 0.065 0.000 1.220 182 Y HN 0.800 nan 8.280 nan 0.000 0.531 183 S N 1.148 117.000 115.700 0.253 0.000 2.794 183 S HA 0.896 5.366 4.470 0.000 0.000 0.299 183 S C 0.528 175.247 174.600 0.199 0.000 1.179 183 S CA -0.618 57.709 58.200 0.210 0.000 0.838 183 S CB 1.340 64.627 63.200 0.145 0.000 1.206 183 S HN 1.638 nan 8.310 nan 0.000 0.523 184 G N 2.022 110.929 108.800 0.178 0.000 2.601 184 G HA2 -0.293 3.667 3.960 0.000 0.000 0.306 184 G HA3 -0.293 3.667 3.960 0.000 0.000 0.306 184 G C -0.264 174.706 174.900 0.116 0.000 1.172 184 G CA 0.317 45.502 45.100 0.141 0.000 0.966 184 G HN 1.029 nan 8.290 nan 0.000 0.542 185 N N 2.760 121.526 118.700 0.109 0.000 3.209 185 N HA 0.293 5.034 4.740 0.000 0.000 0.309 185 N C 0.136 175.734 175.510 0.147 0.000 1.384 185 N CA 0.719 53.815 53.050 0.077 0.000 1.173 185 N CB 0.256 38.782 38.487 0.065 0.000 1.460 185 N HN 0.637 nan 8.380 nan 0.000 0.534 186 T N -0.583 114.109 114.554 0.230 0.000 2.898 186 T HA 0.071 4.421 4.350 0.000 0.000 0.301 186 T C 1.332 176.138 174.700 0.177 0.000 1.049 186 T CA 0.034 62.251 62.100 0.195 0.000 1.095 186 T CB 1.758 70.750 68.868 0.207 0.000 0.976 186 T HN 0.189 nan 8.240 nan 0.000 0.539 187 T N -0.285 114.319 114.554 0.083 0.000 3.043 187 T HA 0.119 4.470 4.350 0.000 0.000 0.272 187 T C 0.009 174.696 174.700 -0.021 0.000 0.990 187 T CA -0.364 61.758 62.100 0.036 0.000 0.897 187 T CB -0.013 68.877 68.868 0.035 0.000 1.111 187 T HN 0.627 nan 8.240 nan 0.000 0.529 188 D N 2.858 123.246 120.400 -0.020 0.000 2.365 188 D HA 0.221 4.861 4.640 0.000 0.000 0.237 188 D C -0.971 175.285 176.300 -0.072 0.000 1.190 188 D CA -2.326 51.646 54.000 -0.047 0.000 0.867 188 D CB 1.760 42.529 40.800 -0.052 0.000 1.050 188 D HN 0.114 nan 8.370 nan 0.000 0.491 189 P HA -0.212 nan 4.420 nan 0.000 0.218 189 P C 1.214 178.497 177.300 -0.028 0.000 1.148 189 P CA 1.001 64.048 63.100 -0.088 0.000 0.822 189 P CB 0.469 32.115 31.700 -0.090 0.000 0.784 190 K N 0.345 120.724 120.400 -0.034 0.000 2.001 190 K HA -0.187 4.134 4.320 0.000 0.000 0.214 190 K C 2.258 178.844 176.600 -0.023 0.000 1.050 190 K CA 1.837 58.109 56.287 -0.024 0.000 0.934 190 K CB -0.335 32.127 32.500 -0.065 0.000 0.718 190 K HN 0.171 nan 8.250 nan 0.000 0.443 191 E N 0.332 120.471 120.200 -0.102 0.000 2.118 191 E HA -0.193 4.158 4.350 0.000 0.000 0.195 191 E C 1.948 178.646 176.600 0.163 0.000 0.992 191 E CA 1.274 57.605 56.400 -0.115 0.000 0.804 191 E CB -0.101 29.474 29.700 -0.208 0.000 0.741 191 E HN 0.352 nan 8.360 nan 0.000 0.458 192 I N 0.507 121.141 120.570 0.106 0.000 2.439 192 I HA -0.182 3.989 4.170 0.000 0.000 0.251 192 I C 2.440 178.758 176.117 0.336 0.000 1.139 192 I CA 0.804 62.209 61.300 0.176 0.000 1.438 192 I CB -0.140 37.736 38.000 -0.207 0.000 1.085 192 I HN 0.048 nan 8.210 nan 0.000 0.427 193 E N 1.911 122.265 120.200 0.257 0.000 2.153 193 E HA -0.203 4.147 4.350 0.000 0.000 0.194 193 E C 2.163 178.929 176.600 0.276 0.000 0.988 193 E CA 1.554 58.141 56.400 0.312 0.000 0.811 193 E CB -0.019 29.811 29.700 0.217 0.000 0.746 193 E HN 0.441 nan 8.360 nan 0.000 0.466 194 A N 0.681 123.650 122.820 0.249 0.000 1.929 194 A HA 0.103 4.423 4.320 0.000 0.000 0.216 194 A C 2.421 180.123 177.584 0.198 0.000 1.176 194 A CA 1.460 53.638 52.037 0.234 0.000 0.628 194 A CB -0.860 18.354 19.000 0.356 0.000 0.816 194 A HN 0.398 nan 8.150 nan 0.000 0.444 195 A N -0.974 121.995 122.820 0.247 0.000 1.883 195 A HA -0.161 4.159 4.320 0.000 0.000 0.217 195 A C 2.142 179.724 177.584 -0.004 0.000 1.186 195 A CA 1.807 53.921 52.037 0.128 0.000 0.624 195 A CB -0.959 18.179 19.000 0.229 0.000 0.822 195 A HN 0.759 nan 8.150 nan 0.000 0.444 196 Y N 1.660 121.906 120.300 -0.091 0.000 2.128 196 Y HA -0.265 4.286 4.550 0.000 0.000 0.284 196 Y C 2.272 178.129 175.900 -0.072 0.000 1.154 196 Y CA 2.074 60.090 58.100 -0.139 0.000 1.149 196 Y CB -0.475 37.985 38.460 0.000 0.000 0.976 196 Y HN 0.344 nan 8.280 nan 0.000 0.505 197 N N 0.500 119.104 118.700 -0.160 0.000 2.069 197 N HA -0.197 4.543 4.740 0.000 0.000 0.191 197 N C 1.763 177.194 175.510 -0.132 0.000 1.031 197 N CA 1.821 54.736 53.050 -0.225 0.000 0.852 197 N CB -0.362 38.093 38.487 -0.054 0.000 1.018 197 N HN 0.566 nan 8.380 nan 0.000 0.423 198 E N 0.433 120.622 120.200 -0.017 0.000 2.106 198 E HA -0.105 4.245 4.350 0.000 0.000 0.192 198 E C 1.869 178.659 176.600 0.317 0.000 0.984 198 E CA 0.394 56.862 56.400 0.113 0.000 0.806 198 E CB -0.113 29.598 29.700 0.018 0.000 0.750 198 E HN 0.134 nan 8.360 nan 0.000 0.458 199 L N 1.599 122.896 121.223 0.123 0.000 2.201 199 L HA -0.135 4.205 4.340 0.000 0.000 0.212 199 L C 1.909 178.716 176.870 -0.104 0.000 1.105 199 L CA 1.564 56.424 54.840 0.033 0.000 0.775 199 L CB -0.368 41.616 42.059 -0.125 0.000 0.913 199 L HN -0.032 nan 8.230 nan 0.000 0.440 200 K N -0.765 119.515 120.400 -0.200 0.000 2.097 200 K HA -0.174 4.146 4.320 0.000 0.000 0.205 200 K C 2.013 178.546 176.600 -0.113 0.000 1.050 200 K CA 1.221 57.360 56.287 -0.247 0.000 0.938 200 K CB -0.033 32.236 32.500 -0.386 0.000 0.718 200 K HN 0.181 nan 8.250 nan 0.000 0.442 201 K N 0.698 121.104 120.400 0.010 0.000 2.147 201 K HA -0.122 4.199 4.320 0.000 0.000 0.205 201 K C 1.868 178.444 176.600 -0.039 0.000 1.049 201 K CA 0.723 57.061 56.287 0.085 0.000 0.936 201 K CB -0.025 32.636 32.500 0.268 0.000 0.722 201 K HN 0.007 nan 8.250 nan 0.000 0.446 202 L N 0.462 121.519 121.223 -0.275 0.000 2.240 202 L HA -0.052 4.288 4.340 0.000 0.000 0.211 202 L C 1.645 178.286 176.870 -0.383 0.000 1.106 202 L CA 1.207 55.642 54.840 -0.675 0.000 0.793 202 L CB -0.184 41.117 42.059 -1.264 0.000 0.927 202 L HN 0.142 nan 8.230 nan 0.000 0.446 203 M N 0.545 119.997 119.600 -0.245 0.000 2.116 203 M HA -0.172 4.308 4.480 0.000 0.000 0.255 203 M C -0.222 175.992 176.300 -0.144 0.000 1.075 203 M CA 2.030 57.229 55.300 -0.167 0.000 1.087 203 M CB -2.654 29.886 32.600 -0.101 0.000 1.340 203 M HN 0.227 nan 8.290 nan 0.000 0.402 204 P HA -0.106 nan 4.420 nan 0.000 0.223 204 P C 0.810 178.045 177.300 -0.109 0.000 1.151 204 P CA 1.200 64.245 63.100 -0.092 0.000 0.787 204 P CB -0.482 31.179 31.700 -0.066 0.000 0.788 205 N N -0.480 118.132 118.700 -0.147 0.000 2.416 205 N HA 0.019 4.759 4.740 0.000 0.000 0.177 205 N C 0.199 175.590 175.510 -0.199 0.000 1.036 205 N CA -0.090 52.874 53.050 -0.143 0.000 0.901 205 N CB 0.075 38.479 38.487 -0.138 0.000 0.976 205 N HN -0.025 nan 8.380 nan 0.000 0.444 206 V N 1.386 121.141 119.914 -0.265 0.000 2.585 206 V HA 0.067 4.187 4.120 0.000 0.000 0.296 206 V C 0.975 176.910 176.094 -0.265 0.000 1.035 206 V CA 0.141 62.231 62.300 -0.350 0.000 1.084 206 V CB 1.180 32.711 31.823 -0.487 0.000 0.953 206 V HN 0.209 nan 8.190 nan 0.000 0.483 207 A N 3.639 126.298 122.820 -0.267 0.000 2.085 207 A HA 0.792 5.113 4.320 0.000 0.000 0.208 207 A C 0.878 178.356 177.584 -0.176 0.000 1.191 207 A CA 0.748 52.673 52.037 -0.188 0.000 0.799 207 A CB 0.276 19.173 19.000 -0.172 0.000 0.877 207 A HN 1.488 nan 8.150 nan 0.000 0.473 208 A N -1.432 121.236 122.820 -0.254 0.000 2.586 208 A HA 0.567 4.888 4.320 0.000 0.000 0.296 208 A C -1.399 176.036 177.584 -0.248 0.000 1.040 208 A CA -0.670 51.269 52.037 -0.164 0.000 0.701 208 A CB -0.013 18.940 19.000 -0.079 0.000 1.277 208 A HN 0.220 nan 8.150 nan 0.000 0.413 209 F N 1.767 121.681 119.950 -0.060 0.000 2.399 209 F HA 0.693 5.220 4.527 0.000 0.000 0.328 209 F C 0.861 176.631 175.800 -0.050 0.000 1.084 209 F CA -0.118 57.854 58.000 -0.046 0.000 1.053 209 F CB 1.581 40.578 39.000 -0.006 0.000 1.209 209 F HN 0.566 nan 8.300 nan 0.000 0.502 210 N N 0.567 119.326 118.700 0.099 0.000 2.648 210 N HA 0.083 4.823 4.740 0.000 0.000 0.272 210 N C -1.182 174.245 175.510 -0.138 0.000 1.118 210 N CA 0.048 53.098 53.050 0.001 0.000 0.973 210 N CB 1.896 40.371 38.487 -0.019 0.000 1.565 210 N HN 0.478 nan 8.380 nan 0.000 0.542 211 S N 1.957 117.629 115.700 -0.047 0.000 2.749 211 S HA 0.077 4.548 4.470 0.000 0.000 0.246 211 S C 0.701 175.428 174.600 0.213 0.000 1.023 211 S CA -0.252 57.936 58.200 -0.020 0.000 1.012 211 S CB 0.299 63.601 63.200 0.170 0.000 0.942 211 S HN 0.689 nan 8.310 nan 0.000 0.531 212 D N 2.146 122.627 120.400 0.135 0.000 2.290 212 D HA 0.097 4.738 4.640 0.000 0.000 0.224 212 D C 0.380 176.801 176.300 0.202 0.000 0.967 212 D CA 0.608 54.702 54.000 0.157 0.000 0.893 212 D CB 0.286 41.142 40.800 0.094 0.000 1.037 212 D HN 0.318 nan 8.370 nan 0.000 0.477 213 N N -1.076 117.719 118.700 0.159 0.000 2.969 213 N HA 0.211 4.952 4.740 0.000 0.000 0.230 213 N C -2.570 173.003 175.510 0.105 0.000 1.397 213 N CA -1.072 52.086 53.050 0.179 0.000 0.762 213 N CB 1.329 39.901 38.487 0.143 0.000 1.495 213 N HN -0.213 nan 8.380 nan 0.000 0.583 214 P HA -0.154 nan 4.420 nan 0.000 0.218 214 P C 0.859 178.213 177.300 0.090 0.000 1.150 214 P CA 1.738 64.821 63.100 -0.028 0.000 0.841 214 P CB 0.322 31.903 31.700 -0.199 0.000 0.784 215 A N -1.573 121.275 122.820 0.047 0.000 2.123 215 A HA -0.120 4.200 4.320 0.000 0.000 0.214 215 A C 2.231 179.890 177.584 0.125 0.000 1.152 215 A CA 0.792 52.825 52.037 -0.007 0.000 0.728 215 A CB -1.138 17.806 19.000 -0.094 0.000 0.814 215 A HN 0.127 nan 8.150 nan 0.000 0.464 216 N N 0.583 119.350 118.700 0.111 0.000 2.013 216 N HA -0.130 4.610 4.740 0.000 0.000 0.195 216 N C -0.902 174.671 175.510 0.106 0.000 1.051 216 N CA 1.885 54.990 53.050 0.091 0.000 0.851 216 N CB -0.966 37.562 38.487 0.069 0.000 1.044 216 N HN 0.171 nan 8.380 nan 0.000 0.422 217 P HA -0.130 nan 4.420 nan 0.000 0.218 217 P C 0.715 178.020 177.300 0.009 0.000 1.146 217 P CA 1.155 64.270 63.100 0.025 0.000 0.820 217 P CB -0.127 31.556 31.700 -0.028 0.000 0.778 218 Y N -1.596 118.679 120.300 -0.042 0.000 2.153 218 Y HA -0.101 4.450 4.550 0.000 0.000 0.289 218 Y C 2.470 178.349 175.900 -0.035 0.000 1.127 218 Y CA 1.272 59.345 58.100 -0.044 0.000 1.131 218 Y CB -1.103 37.328 38.460 -0.048 0.000 0.995 218 Y HN -0.125 nan 8.280 nan 0.000 0.505 219 M N -0.346 119.342 119.600 0.147 0.000 2.202 219 M HA -0.233 4.248 4.480 0.000 0.000 0.262 219 M C 1.556 177.878 176.300 0.036 0.000 1.063 219 M CA 1.671 57.011 55.300 0.066 0.000 1.097 219 M CB -0.419 32.205 32.600 0.041 0.000 1.382 219 M HN 0.286 nan 8.290 nan 0.000 0.413 220 E N -0.124 120.094 120.200 0.030 0.000 2.478 220 E HA -0.011 4.339 4.350 0.000 0.000 0.198 220 E C 1.379 177.974 176.600 -0.010 0.000 1.046 220 E CA 0.440 56.843 56.400 0.006 0.000 0.870 220 E CB -0.035 29.666 29.700 0.002 0.000 0.818 220 E HN 0.733 nan 8.360 nan 0.000 0.527 221 G N 1.542 110.334 108.800 -0.013 0.000 2.184 221 G HA2 -0.383 3.578 3.960 0.000 0.000 0.264 221 G HA3 -0.383 3.578 3.960 0.000 0.000 0.264 221 G C 0.775 175.638 174.900 -0.062 0.000 0.975 221 G CA 0.779 45.861 45.100 -0.031 0.000 0.642 221 G HN 0.385 nan 8.290 nan 0.000 0.536 222 E N -0.359 119.797 120.200 -0.074 0.000 2.038 222 E HA 0.092 4.442 4.350 0.000 0.000 0.195 222 E C 1.608 178.116 176.600 -0.154 0.000 1.000 222 E CA 1.647 57.989 56.400 -0.096 0.000 0.803 222 E CB -0.069 29.580 29.700 -0.086 0.000 0.750 222 E HN 0.935 nan 8.360 nan 0.000 0.448 223 V N -2.061 117.704 119.914 -0.248 0.000 3.019 223 V HA 0.343 4.463 4.120 0.000 0.000 0.317 223 V C -0.141 175.732 176.094 -0.369 0.000 1.094 223 V CA -0.793 61.288 62.300 -0.364 0.000 1.000 223 V CB 1.888 33.374 31.823 -0.561 0.000 1.060 223 V HN -0.019 nan 8.190 nan 0.000 0.443 224 N N 0.571 119.087 118.700 -0.306 0.000 2.193 224 N HA 0.524 5.264 4.740 0.000 0.000 0.210 224 N C -0.350 175.099 175.510 -0.103 0.000 1.215 224 N CA 0.289 53.247 53.050 -0.153 0.000 0.901 224 N CB 1.057 39.507 38.487 -0.063 0.000 1.060 224 N HN 0.809 nan 8.380 nan 0.000 0.508 225 L N -4.025 117.065 121.223 -0.221 0.000 2.794 225 L HA 0.882 5.222 4.340 0.000 0.000 0.261 225 L C -0.810 175.950 176.870 -0.183 0.000 0.989 225 L CA -0.923 53.869 54.840 -0.080 0.000 0.900 225 L CB 1.445 43.425 42.059 -0.132 0.000 1.473 225 L HN -0.040 nan 8.230 nan 0.000 0.414 226 G N 1.016 109.811 108.800 -0.009 0.000 2.336 226 G HA2 0.385 4.345 3.960 0.000 0.000 0.286 226 G HA3 0.385 4.345 3.960 0.000 0.000 0.286 226 G C -1.523 173.441 174.900 0.108 0.000 1.269 226 G CA -0.524 44.556 45.100 -0.033 0.000 0.873 226 G HN 1.022 nan 8.290 nan 0.000 0.494 227 M N -0.220 119.438 119.600 0.097 0.000 2.409 227 M HA 0.906 5.386 4.480 0.000 0.000 0.329 227 M C -0.469 175.873 176.300 0.069 0.000 1.180 227 M CA -0.725 54.676 55.300 0.168 0.000 1.053 227 M CB 2.209 34.922 32.600 0.188 0.000 1.586 227 M HN 0.660 nan 8.290 nan 0.000 0.461 228 I N 0.713 121.303 120.570 0.033 0.000 2.918 228 I HA 0.421 4.591 4.170 0.000 0.000 0.301 228 I C -1.719 174.450 176.117 0.087 0.000 1.312 228 I CA -0.611 60.656 61.300 -0.056 0.000 1.007 228 I CB 2.144 40.022 38.000 -0.203 0.000 1.281 228 I HN 0.772 nan 8.210 nan 0.000 0.440 229 W N 5.421 126.778 121.300 0.095 0.000 2.304 229 W HA 0.200 4.860 4.660 0.000 0.000 0.313 229 W C 1.444 177.991 176.519 0.047 0.000 1.323 229 W CA -0.669 56.807 57.345 0.218 0.000 1.223 229 W CB 0.168 29.866 29.460 0.396 0.000 1.237 229 W HN 0.657 nan 8.180 nan 0.000 0.535 230 N N 0.951 119.767 118.700 0.193 0.000 2.137 230 N HA -0.195 4.545 4.740 0.000 0.000 0.190 230 N C 1.774 177.138 175.510 -0.244 0.000 1.017 230 N CA 1.512 54.515 53.050 -0.078 0.000 0.859 230 N CB -0.532 37.870 38.487 -0.142 0.000 1.002 230 N HN 0.508 nan 8.380 nan 0.000 0.428 231 G N 0.088 108.525 108.800 -0.605 0.000 2.448 231 G HA2 -0.178 3.783 3.960 0.000 0.000 0.219 231 G HA3 -0.178 3.783 3.960 0.000 0.000 0.219 231 G C 1.578 176.143 174.900 -0.559 0.000 1.127 231 G CA 0.665 44.980 45.100 -1.309 0.000 0.766 231 G HN 0.340 nan 8.290 nan 0.000 0.552 232 S N 0.790 116.370 115.700 -0.200 0.000 2.345 232 S HA 0.061 4.531 4.470 0.000 0.000 0.219 232 S C 2.852 177.420 174.600 -0.054 0.000 1.031 232 S CA 1.060 59.261 58.200 0.003 0.000 0.984 232 S CB -0.416 62.870 63.200 0.143 0.000 0.874 232 S HN 0.551 nan 8.310 nan 0.000 0.451 233 A N 1.227 123.987 122.820 -0.100 0.000 1.917 233 A HA -0.168 4.152 4.320 0.000 0.000 0.219 233 A C 1.847 179.383 177.584 -0.080 0.000 1.182 233 A CA 1.808 53.757 52.037 -0.146 0.000 0.633 233 A CB -0.974 17.919 19.000 -0.179 0.000 0.819 233 A HN 0.507 nan 8.150 nan 0.000 0.448 234 F N 0.988 120.826 119.950 -0.187 0.000 2.000 234 F HA -0.214 4.313 4.527 0.000 0.000 0.296 234 F C 2.261 177.993 175.800 -0.112 0.000 1.159 234 F CA 2.371 60.277 58.000 -0.157 0.000 1.183 234 F CB -0.868 38.010 39.000 -0.203 0.000 0.959 234 F HN 0.010 nan 8.300 nan 0.000 0.490 235 V N 0.945 120.708 119.914 -0.251 0.000 2.546 235 V HA -0.354 3.766 4.120 0.000 0.000 0.254 235 V C 2.629 178.581 176.094 -0.237 0.000 1.076 235 V CA 1.724 63.839 62.300 -0.307 0.000 1.087 235 V CB -1.918 29.871 31.823 -0.057 0.000 0.674 235 V HN 0.609 nan 8.190 nan 0.000 0.470 236 A N 0.023 122.742 122.820 -0.169 0.000 1.854 236 A HA -0.184 4.136 4.320 0.000 0.000 0.214 236 A C 2.362 179.856 177.584 -0.150 0.000 1.192 236 A CA 1.656 53.619 52.037 -0.124 0.000 0.611 236 A CB -0.498 18.440 19.000 -0.103 0.000 0.832 236 A HN 0.450 nan 8.150 nan 0.000 0.442 237 R N -1.011 119.381 120.500 -0.179 0.000 2.103 237 R HA -0.210 4.131 4.340 0.000 0.000 0.242 237 R C 2.400 178.585 176.300 -0.193 0.000 1.142 237 R CA 1.969 57.971 56.100 -0.163 0.000 0.960 237 R CB -0.274 29.938 30.300 -0.146 0.000 0.858 237 R HN 0.599 nan 8.270 nan 0.000 0.439 238 Q N -0.653 118.957 119.800 -0.317 0.000 2.369 238 Q HA 0.044 4.384 4.340 0.000 0.000 0.206 238 Q C 1.654 177.541 176.000 -0.188 0.000 0.963 238 Q CA 1.229 56.849 55.803 -0.304 0.000 0.894 238 Q CB 0.231 28.657 28.738 -0.520 0.000 0.965 238 Q HN 0.399 nan 8.270 nan 0.000 0.475 239 A N -1.456 121.268 122.820 -0.161 0.000 1.903 239 A HA 0.339 4.660 4.320 0.000 0.000 0.213 239 A C 1.592 179.133 177.584 -0.071 0.000 1.185 239 A CA 1.200 53.178 52.037 -0.097 0.000 0.628 239 A CB -0.038 18.917 19.000 -0.077 0.000 0.830 239 A HN 0.454 nan 8.150 nan 0.000 0.446 240 G N -2.887 105.869 108.800 -0.073 0.000 3.288 240 G HA2 0.015 3.976 3.960 0.000 0.000 0.219 240 G HA3 0.015 3.976 3.960 0.000 0.000 0.219 240 G C 0.093 174.969 174.900 -0.040 0.000 0.944 240 G CA 0.224 45.294 45.100 -0.051 0.000 0.854 240 G HN 0.375 nan 8.290 nan 0.000 0.632 241 T N 4.183 118.710 114.554 -0.045 0.000 2.728 241 T HA 0.502 4.852 4.350 0.000 0.000 0.296 241 T C -2.343 172.334 174.700 -0.037 0.000 0.940 241 T CA -1.056 61.026 62.100 -0.030 0.000 1.013 241 T CB 2.069 70.925 68.868 -0.019 0.000 0.912 241 T HN 0.092 nan 8.240 nan 0.000 0.484 242 P HA 0.221 nan 4.420 nan 0.000 0.249 242 P C -0.455 176.830 177.300 -0.024 0.000 1.737 242 P CA -0.114 62.972 63.100 -0.024 0.000 1.128 242 P CB -0.250 31.442 31.700 -0.013 0.000 1.942 243 I N 1.852 122.390 120.570 -0.053 0.000 2.354 243 I HA 0.347 4.518 4.170 0.000 0.000 0.292 243 I C -0.787 175.271 176.117 -0.098 0.000 0.989 243 I CA -0.687 60.564 61.300 -0.081 0.000 1.188 243 I CB 1.531 39.436 38.000 -0.159 0.000 1.342 243 I HN -0.050 nan 8.210 nan 0.000 0.457 244 D N 5.510 125.854 120.400 -0.093 0.000 2.326 244 D HA 0.414 5.054 4.640 0.000 0.000 0.251 244 D C -0.695 175.506 176.300 -0.165 0.000 1.023 244 D CA -0.107 53.833 54.000 -0.100 0.000 0.966 244 D CB 2.345 43.102 40.800 -0.071 0.000 1.156 244 D HN 0.215 nan 8.370 nan 0.000 0.494 245 V N 1.925 121.718 119.914 -0.202 0.000 2.260 245 V HA 0.166 4.287 4.120 0.000 0.000 0.263 245 V C -0.017 175.787 176.094 -0.483 0.000 1.036 245 V CA -0.801 61.292 62.300 -0.345 0.000 0.874 245 V CB 0.711 32.309 31.823 -0.376 0.000 1.116 245 V HN 0.441 nan 8.190 nan 0.000 0.454 246 V N 0.176 119.859 119.914 -0.384 0.000 2.740 246 V HA 0.373 4.493 4.120 0.000 0.000 0.303 246 V C -0.285 175.459 176.094 -0.583 0.000 1.054 246 V CA -0.536 61.546 62.300 -0.363 0.000 1.106 246 V CB 0.426 32.128 31.823 -0.202 0.000 0.957 246 V HN 0.725 nan 8.190 nan 0.000 0.486 247 W N 5.513 126.716 121.300 -0.160 0.000 2.358 247 W HA 0.473 5.133 4.660 0.001 0.000 0.307 247 W C -1.821 174.537 176.519 -0.269 0.000 1.203 247 W CA -1.989 55.241 57.345 -0.193 0.000 1.279 247 W CB 0.566 29.969 29.460 -0.094 0.000 1.264 247 W HN 0.525 nan 8.180 nan 0.000 0.474 248 P HA -0.048 nan 4.420 nan 0.000 0.268 248 P C 0.753 177.953 177.300 -0.166 0.000 1.204 248 P CA 0.099 62.934 63.100 -0.442 0.000 0.768 248 P CB 1.326 32.301 31.700 -1.208 0.000 0.842 249 K N 2.478 122.810 120.400 -0.113 0.000 2.107 249 K HA -0.249 4.072 4.320 0.000 0.000 0.211 249 K C 1.347 177.954 176.600 0.013 0.000 1.049 249 K CA 2.037 58.311 56.287 -0.023 0.000 0.927 249 K CB -0.019 32.474 32.500 -0.013 0.000 0.714 249 K HN 0.340 nan 8.250 nan 0.000 0.452 250 E N -1.509 118.701 120.200 0.017 0.000 2.208 250 E HA 0.003 4.354 4.350 0.000 0.000 0.193 250 E C 1.159 177.855 176.600 0.160 0.000 0.988 250 E CA 1.037 57.512 56.400 0.125 0.000 0.828 250 E CB 0.463 30.340 29.700 0.295 0.000 0.763 250 E HN 0.593 nan 8.360 nan 0.000 0.478 251 G N -1.541 107.328 108.800 0.116 0.000 3.815 251 G HA2 0.332 4.292 3.960 0.000 0.000 0.112 251 G HA3 0.332 4.292 3.960 0.000 0.000 0.112 251 G C 0.137 175.123 174.900 0.142 0.000 2.124 251 G CA -0.057 45.140 45.100 0.161 0.000 0.991 251 G HN 0.712 nan 8.290 nan 0.000 0.287 252 G N -0.291 108.587 108.800 0.131 0.000 2.931 252 G HA2 0.361 4.322 3.960 0.000 0.000 0.675 252 G HA3 0.361 4.322 3.960 0.000 0.000 0.675 252 G C -0.876 173.798 174.900 -0.376 0.000 1.339 252 G CA -0.265 44.808 45.100 -0.046 0.000 0.866 252 G HN 0.999 nan 8.290 nan 0.000 0.616 253 I N 2.248 122.702 120.570 -0.194 0.000 2.304 253 I HA 0.464 4.634 4.170 0.000 0.000 0.291 253 I C -0.166 175.702 176.117 -0.415 0.000 1.018 253 I CA -0.522 60.680 61.300 -0.164 0.000 1.260 253 I CB 0.537 38.625 38.000 0.146 0.000 1.390 253 I HN 0.300 nan 8.210 nan 0.000 0.475 254 F N 6.523 126.333 119.950 -0.233 0.000 2.421 254 F HA 0.558 5.085 4.527 0.000 0.000 0.337 254 F C 0.022 175.607 175.800 -0.359 0.000 1.105 254 F CA -0.698 56.877 58.000 -0.709 0.000 1.049 254 F CB 0.998 38.984 39.000 -1.690 0.000 1.139 254 F HN 0.450 nan 8.300 nan 0.000 0.479 255 W N 2.885 124.249 121.300 0.106 0.000 3.018 255 W HA 0.770 5.431 4.660 0.001 0.000 0.352 255 W C -1.949 174.847 176.519 0.462 0.000 1.230 255 W CA -1.283 56.258 57.345 0.327 0.000 1.162 255 W CB 2.025 31.599 29.460 0.190 0.000 1.483 255 W HN 0.589 nan 8.180 nan 0.000 0.584 256 M N 2.280 122.369 119.600 0.816 0.000 2.325 256 M HA 0.249 4.729 4.480 0.000 0.000 0.285 256 M C -2.153 174.381 176.300 0.390 0.000 1.119 256 M CA -0.172 55.508 55.300 0.632 0.000 0.959 256 M CB 2.356 35.293 32.600 0.561 0.000 1.737 256 M HN 0.342 nan 8.290 nan 0.000 0.486 257 D N 2.769 123.375 120.400 0.343 0.000 2.175 257 D HA 0.588 5.228 4.640 0.000 0.000 0.248 257 D C -1.002 175.537 176.300 0.398 0.000 1.047 257 D CA -0.009 54.191 54.000 0.333 0.000 0.883 257 D CB 2.071 43.093 40.800 0.369 0.000 1.180 257 D HN 0.598 nan 8.370 nan 0.000 0.438 258 S N 0.768 116.703 115.700 0.391 0.000 2.548 258 S HA 0.430 4.901 4.470 0.000 0.000 0.286 258 S C 0.023 174.813 174.600 0.318 0.000 1.098 258 S CA -0.741 57.674 58.200 0.358 0.000 0.930 258 S CB 1.501 64.891 63.200 0.316 0.000 1.070 258 S HN 0.241 nan 8.310 nan 0.000 0.480 259 L N 2.185 123.539 121.223 0.218 0.000 2.426 259 L HA 0.590 4.930 4.340 0.000 0.000 0.271 259 L C 0.388 177.340 176.870 0.136 0.000 1.169 259 L CA 0.210 55.109 54.840 0.097 0.000 0.836 259 L CB 0.425 42.450 42.059 -0.057 0.000 1.112 259 L HN 0.829 nan 8.230 nan 0.000 0.465 260 A N 4.195 127.090 122.820 0.124 0.000 2.587 260 A HA 0.790 5.111 4.320 0.000 0.000 0.293 260 A C -1.062 176.583 177.584 0.102 0.000 1.087 260 A CA -0.508 51.611 52.037 0.138 0.000 0.692 260 A CB 1.297 20.405 19.000 0.179 0.000 1.291 260 A HN 0.562 nan 8.150 nan 0.000 0.407 261 I N 1.981 122.610 120.570 0.099 0.000 2.382 261 I HA 0.302 4.472 4.170 0.000 0.000 0.285 261 I C -2.457 173.713 176.117 0.088 0.000 1.007 261 I CA -2.218 59.128 61.300 0.077 0.000 1.142 261 I CB 2.243 40.273 38.000 0.049 0.000 1.289 261 I HN 0.341 nan 8.210 nan 0.000 0.453 262 P HA -0.064 nan 4.420 nan 0.000 0.261 262 P C 0.733 178.059 177.300 0.044 0.000 1.173 262 P CA 0.254 63.382 63.100 0.046 0.000 0.760 262 P CB 0.823 32.531 31.700 0.013 0.000 0.783 263 A N 4.042 126.885 122.820 0.038 0.000 1.969 263 A HA -0.280 4.040 4.320 0.000 0.000 0.223 263 A C 1.261 178.867 177.584 0.037 0.000 1.218 263 A CA 2.319 54.382 52.037 0.043 0.000 0.667 263 A CB -1.164 17.849 19.000 0.022 0.000 0.826 263 A HN 0.681 nan 8.150 nan 0.000 0.472 264 N N -1.494 117.220 118.700 0.024 0.000 2.679 264 N HA 0.519 5.259 4.740 0.000 0.000 0.302 264 N C -0.474 175.094 175.510 0.096 0.000 1.941 264 N CA 0.412 53.492 53.050 0.049 0.000 0.875 264 N CB 0.668 39.181 38.487 0.042 0.000 1.278 264 N HN 0.521 nan 8.380 nan 0.000 0.490 265 A N 0.527 123.405 122.820 0.097 0.000 2.466 265 A HA 0.153 4.474 4.320 0.000 0.000 0.238 265 A C 1.222 178.881 177.584 0.126 0.000 1.074 265 A CA 0.137 52.260 52.037 0.144 0.000 0.774 265 A CB 0.501 19.569 19.000 0.113 0.000 1.015 265 A HN 0.385 nan 8.150 nan 0.000 0.498 266 K N 0.131 120.607 120.400 0.126 0.000 2.314 266 K HA -0.002 4.319 4.320 0.000 0.000 0.198 266 K C 0.285 176.924 176.600 0.065 0.000 1.045 266 K CA 0.859 57.184 56.287 0.063 0.000 0.988 266 K CB 0.073 32.571 32.500 -0.003 0.000 0.783 266 K HN 0.789 nan 8.250 nan 0.000 0.484 267 N N 1.262 120.015 118.700 0.089 0.000 2.790 267 N HA 0.054 4.794 4.740 0.000 0.000 0.256 267 N C 0.567 176.121 175.510 0.074 0.000 1.409 267 N CA -0.041 53.058 53.050 0.082 0.000 0.799 267 N CB 0.672 39.221 38.487 0.104 0.000 1.170 267 N HN -0.114 nan 8.380 nan 0.000 0.507 268 K N 1.059 121.494 120.400 0.059 0.000 2.032 268 K HA -0.166 4.155 4.320 0.000 0.000 0.209 268 K C 1.421 178.045 176.600 0.039 0.000 1.048 268 K CA 1.474 57.789 56.287 0.046 0.000 0.927 268 K CB 0.158 32.680 32.500 0.036 0.000 0.712 268 K HN 0.423 nan 8.250 nan 0.000 0.441 269 E N -1.081 119.145 120.200 0.042 0.000 2.268 269 E HA -0.102 4.248 4.350 0.000 0.000 0.195 269 E C 1.638 178.278 176.600 0.067 0.000 0.995 269 E CA 0.924 57.351 56.400 0.045 0.000 0.836 269 E CB 0.006 29.730 29.700 0.040 0.000 0.763 269 E HN 0.542 nan 8.360 nan 0.000 0.491 270 G N 0.041 108.888 108.800 0.077 0.000 2.430 270 G HA2 -0.116 3.844 3.960 0.000 0.000 0.216 270 G HA3 -0.116 3.844 3.960 0.000 0.000 0.216 270 G C 1.513 176.462 174.900 0.081 0.000 1.146 270 G CA 0.527 45.697 45.100 0.117 0.000 0.793 270 G HN 0.330 nan 8.290 nan 0.000 0.537 271 A N 0.467 123.302 122.820 0.026 0.000 1.970 271 A HA 0.267 4.587 4.320 0.000 0.000 0.216 271 A C 2.221 179.777 177.584 -0.047 0.000 1.170 271 A CA 0.628 52.634 52.037 -0.051 0.000 0.645 271 A CB -0.249 18.730 19.000 -0.036 0.000 0.816 271 A HN 0.261 nan 8.150 nan 0.000 0.447 272 L N 0.079 121.305 121.223 0.005 0.000 2.131 272 L HA -0.111 4.230 4.340 0.000 0.000 0.210 272 L C 2.201 179.098 176.870 0.044 0.000 1.092 272 L CA 1.726 56.575 54.840 0.015 0.000 0.759 272 L CB -0.978 41.096 42.059 0.024 0.000 0.903 272 L HN 0.437 nan 8.230 nan 0.000 0.435 273 K N -0.827 119.623 120.400 0.083 0.000 2.057 273 K HA -0.183 4.138 4.320 0.000 0.000 0.206 273 K C 1.936 178.657 176.600 0.202 0.000 1.050 273 K CA 0.839 57.239 56.287 0.187 0.000 0.935 273 K CB -0.169 32.504 32.500 0.290 0.000 0.715 273 K HN 0.096 nan 8.250 nan 0.000 0.439 274 L N 1.715 122.902 121.223 -0.060 0.000 2.056 274 L HA -0.099 4.241 4.340 0.000 0.000 0.207 274 L C 1.905 178.681 176.870 -0.158 0.000 1.078 274 L CA 1.416 56.007 54.840 -0.414 0.000 0.749 274 L CB -0.288 41.381 42.059 -0.650 0.000 0.901 274 L HN 0.126 nan 8.230 nan 0.000 0.433 275 I N -0.487 120.009 120.570 -0.123 0.000 2.179 275 I HA -0.329 3.842 4.170 0.000 0.000 0.242 275 I C 2.369 178.495 176.117 0.014 0.000 1.088 275 I CA 1.674 62.924 61.300 -0.083 0.000 1.357 275 I CB -0.520 37.447 38.000 -0.056 0.000 1.051 275 I HN 0.441 nan 8.210 nan 0.000 0.409 276 N N 0.505 119.248 118.700 0.071 0.000 2.223 276 N HA -0.214 4.526 4.740 0.000 0.000 0.185 276 N C 2.002 177.587 175.510 0.125 0.000 1.016 276 N CA 1.051 54.163 53.050 0.103 0.000 0.863 276 N CB 0.034 38.593 38.487 0.120 0.000 0.983 276 N HN 0.202 nan 8.380 nan 0.000 0.429 277 F N 1.796 121.783 119.950 0.061 0.000 2.046 277 F HA -0.175 4.353 4.527 0.000 0.000 0.297 277 F C 2.022 177.858 175.800 0.059 0.000 1.123 277 F CA 1.047 59.112 58.000 0.108 0.000 1.199 277 F CB -0.585 38.521 39.000 0.177 0.000 0.972 277 F HN -0.041 nan 8.300 nan 0.000 0.474 278 L N 0.558 121.726 121.223 -0.092 0.000 2.079 278 L HA -0.180 4.160 4.340 0.000 0.000 0.210 278 L C 2.336 179.154 176.870 -0.086 0.000 1.081 278 L CA 1.440 56.205 54.840 -0.126 0.000 0.752 278 L CB -1.503 40.551 42.059 -0.008 0.000 0.896 278 L HN 0.299 nan 8.230 nan 0.000 0.433 279 L N -0.829 120.370 121.223 -0.041 0.000 2.633 279 L HA -0.106 4.234 4.340 0.000 0.000 0.235 279 L C 1.003 177.847 176.870 -0.044 0.000 1.163 279 L CA 0.104 54.934 54.840 -0.016 0.000 0.859 279 L CB -0.262 41.809 42.059 0.021 0.000 0.973 279 L HN 0.161 nan 8.230 nan 0.000 0.451 280 R N 0.432 120.872 120.500 -0.099 0.000 2.401 280 R HA 0.052 4.392 4.340 0.000 0.000 0.299 280 R C -1.426 174.821 176.300 -0.089 0.000 1.064 280 R CA -1.468 54.573 56.100 -0.099 0.000 1.000 280 R CB 0.581 30.784 30.300 -0.162 0.000 0.973 280 R HN -0.104 nan 8.270 nan 0.000 0.438 281 P HA -0.215 nan 4.420 nan 0.000 0.218 281 P C 0.631 177.904 177.300 -0.044 0.000 1.148 281 P CA 1.321 64.396 63.100 -0.041 0.000 0.822 281 P CB 0.146 31.827 31.700 -0.030 0.000 0.784 282 D N -1.140 119.229 120.400 -0.051 0.000 2.194 282 D HA -0.065 4.575 4.640 0.000 0.000 0.204 282 D C 1.762 178.027 176.300 -0.058 0.000 0.964 282 D CA 0.854 54.830 54.000 -0.041 0.000 0.846 282 D CB -0.754 40.030 40.800 -0.026 0.000 0.962 282 D HN 0.052 nan 8.370 nan 0.000 0.490 283 V N 1.804 121.645 119.914 -0.121 0.000 2.302 283 V HA -0.124 3.997 4.120 0.000 0.000 0.243 283 V C 2.998 179.042 176.094 -0.084 0.000 1.036 283 V CA 1.666 63.867 62.300 -0.165 0.000 1.020 283 V CB -0.752 30.805 31.823 -0.443 0.000 0.657 283 V HN 0.320 nan 8.190 nan 0.000 0.453 284 A N -0.063 122.711 122.820 -0.077 0.000 1.917 284 A HA -0.303 4.017 4.320 0.000 0.000 0.219 284 A C 2.345 179.922 177.584 -0.012 0.000 1.182 284 A CA 2.392 54.413 52.037 -0.027 0.000 0.633 284 A CB -0.525 18.466 19.000 -0.015 0.000 0.819 284 A HN 0.470 nan 8.150 nan 0.000 0.448 285 K N -0.364 120.027 120.400 -0.016 0.000 2.228 285 K HA -0.125 4.195 4.320 0.000 0.000 0.202 285 K C 2.151 178.755 176.600 0.007 0.000 1.051 285 K CA 1.308 57.592 56.287 -0.005 0.000 0.960 285 K CB -0.189 32.304 32.500 -0.012 0.000 0.743 285 K HN 0.711 nan 8.250 nan 0.000 0.458 286 Q N 0.866 120.669 119.800 0.005 0.000 1.965 286 Q HA -0.136 4.204 4.340 0.000 0.000 0.200 286 Q C 2.083 178.108 176.000 0.041 0.000 0.981 286 Q CA 2.028 57.846 55.803 0.025 0.000 0.834 286 Q CB -0.197 28.555 28.738 0.023 0.000 0.900 286 Q HN 0.196 nan 8.270 nan 0.000 0.426 287 V N 0.421 120.358 119.914 0.040 0.000 2.427 287 V HA -0.116 4.005 4.120 0.000 0.000 0.248 287 V C 2.168 178.288 176.094 0.043 0.000 1.051 287 V CA 2.063 64.398 62.300 0.057 0.000 1.048 287 V CB -0.918 30.945 31.823 0.065 0.000 0.666 287 V HN 0.474 nan 8.190 nan 0.000 0.456 288 A N -0.101 122.727 122.820 0.013 0.000 2.024 288 A HA -0.213 4.107 4.320 0.000 0.000 0.220 288 A C 2.069 179.636 177.584 -0.027 0.000 1.164 288 A CA 2.009 54.037 52.037 -0.015 0.000 0.643 288 A CB -0.499 18.503 19.000 0.004 0.000 0.806 288 A HN 0.779 nan 8.150 nan 0.000 0.451 289 E N -1.032 119.185 120.200 0.029 0.000 2.400 289 E HA -0.044 4.306 4.350 0.000 0.000 0.195 289 E C 1.820 178.540 176.600 0.199 0.000 1.012 289 E CA 1.022 57.464 56.400 0.070 0.000 0.875 289 E CB -0.006 29.741 29.700 0.078 0.000 0.859 289 E HN 0.825 nan 8.360 nan 0.000 0.498 290 T N 0.231 114.882 114.554 0.161 0.000 2.939 290 T HA 0.003 4.353 4.350 0.000 0.000 0.254 290 T C 2.189 177.041 174.700 0.253 0.000 1.041 290 T CA 0.433 62.650 62.100 0.195 0.000 1.142 290 T CB -0.346 68.598 68.868 0.126 0.000 0.874 290 T HN 0.264 nan 8.240 nan 0.000 0.452 291 I N -1.258 119.430 120.570 0.196 0.000 3.603 291 I HA 0.544 4.715 4.170 0.000 0.000 0.297 291 I C 1.947 178.122 176.117 0.095 0.000 1.269 291 I CA 0.521 61.942 61.300 0.201 0.000 1.361 291 I CB -0.343 37.805 38.000 0.246 0.000 1.063 291 I HN 0.412 nan 8.210 nan 0.000 0.448 292 G N 0.924 109.663 108.800 -0.101 0.000 2.498 292 G HA2 -0.342 3.618 3.960 0.000 0.000 0.229 292 G HA3 -0.342 3.618 3.960 0.000 0.000 0.229 292 G C 0.102 174.631 174.900 -0.617 0.000 1.156 292 G CA 0.332 45.015 45.100 -0.695 0.000 0.680 292 G HN 0.451 nan 8.290 nan 0.000 0.512 293 Y N 3.083 123.201 120.300 -0.304 0.000 2.712 293 Y HA 0.390 4.940 4.550 0.000 0.000 0.333 293 Y C -1.456 174.115 175.900 -0.549 0.000 1.225 293 Y CA -0.898 56.949 58.100 -0.422 0.000 1.499 293 Y CB 0.038 38.342 38.460 -0.261 0.000 1.288 293 Y HN 0.143 nan 8.280 nan 0.000 0.575 294 P HA 0.094 nan 4.420 nan 0.000 0.269 294 P C -0.715 176.392 177.300 -0.322 0.000 1.215 294 P CA -0.187 62.456 63.100 -0.762 0.000 0.780 294 P CB 0.604 31.368 31.700 -1.559 0.000 0.898 295 T N 0.693 115.300 114.554 0.089 0.000 2.895 295 T HA 0.440 4.790 4.350 0.000 0.000 0.283 295 T C -2.193 172.729 174.700 0.372 0.000 1.014 295 T CA -1.814 60.382 62.100 0.159 0.000 1.037 295 T CB 1.364 70.293 68.868 0.102 0.000 1.006 295 T HN 0.180 nan 8.240 nan 0.000 0.468 296 P HA 0.154 nan 4.420 nan 0.000 0.262 296 P C 0.024 177.369 177.300 0.075 0.000 1.304 296 P CA -0.193 63.037 63.100 0.216 0.000 0.859 296 P CB 0.129 31.908 31.700 0.132 0.000 1.310 297 N N 1.499 120.243 118.700 0.074 0.000 2.415 297 N HA 0.009 4.749 4.740 0.000 0.000 0.250 297 N C 1.002 176.516 175.510 0.007 0.000 1.127 297 N CA -0.105 52.951 53.050 0.010 0.000 0.945 297 N CB 0.398 38.890 38.487 0.009 0.000 1.196 297 N HN -0.092 nan 8.380 nan 0.000 0.499 298 L N 5.346 126.556 121.223 -0.022 0.000 2.127 298 L HA -0.119 4.222 4.340 0.000 0.000 0.211 298 L C 2.057 178.905 176.870 -0.037 0.000 1.089 298 L CA 1.867 56.689 54.840 -0.030 0.000 0.757 298 L CB -0.614 41.417 42.059 -0.047 0.000 0.899 298 L HN 0.631 nan 8.230 nan 0.000 0.434 299 A N -0.450 122.348 122.820 -0.036 0.000 1.845 299 A HA -0.093 4.227 4.320 0.000 0.000 0.215 299 A C 2.465 180.028 177.584 -0.035 0.000 1.195 299 A CA 1.853 53.870 52.037 -0.034 0.000 0.616 299 A CB -1.346 17.635 19.000 -0.031 0.000 0.832 299 A HN 0.525 nan 8.150 nan 0.000 0.443 300 A N -0.658 122.145 122.820 -0.028 0.000 1.978 300 A HA -0.208 4.112 4.320 0.000 0.000 0.220 300 A C 2.244 179.803 177.584 -0.041 0.000 1.170 300 A CA 1.817 53.838 52.037 -0.027 0.000 0.636 300 A CB -0.542 18.448 19.000 -0.016 0.000 0.810 300 A HN 0.547 nan 8.150 nan 0.000 0.448 301 R N 0.012 120.482 120.500 -0.051 0.000 2.120 301 R HA -0.156 4.185 4.340 0.000 0.000 0.234 301 R C 1.964 178.182 176.300 -0.138 0.000 1.123 301 R CA 1.782 57.811 56.100 -0.118 0.000 0.975 301 R CB -0.169 30.058 30.300 -0.121 0.000 0.866 301 R HN 0.638 nan 8.270 nan 0.000 0.446 302 K N 0.030 120.375 120.400 -0.091 0.000 2.007 302 K HA -0.101 4.220 4.320 0.000 0.000 0.206 302 K C 1.856 178.415 176.600 -0.068 0.000 1.047 302 K CA 0.964 57.203 56.287 -0.080 0.000 0.937 302 K CB -0.208 32.258 32.500 -0.058 0.000 0.718 302 K HN 0.047 nan 8.250 nan 0.000 0.438 303 L N 1.423 122.615 121.223 -0.052 0.000 2.551 303 L HA -0.088 4.252 4.340 0.000 0.000 0.230 303 L C 0.687 177.534 176.870 -0.039 0.000 1.163 303 L CA 0.769 55.586 54.840 -0.038 0.000 0.826 303 L CB -0.904 41.138 42.059 -0.028 0.000 0.943 303 L HN 0.107 nan 8.230 nan 0.000 0.452 304 L N -0.539 120.648 121.223 -0.060 0.000 2.467 304 L HA 0.101 4.442 4.340 0.000 0.000 0.270 304 L C 0.977 177.821 176.870 -0.044 0.000 1.205 304 L CA 0.061 54.867 54.840 -0.056 0.000 0.828 304 L CB 0.592 42.588 42.059 -0.106 0.000 1.101 304 L HN 0.255 nan 8.230 nan 0.000 0.479 305 S N 2.973 118.663 115.700 -0.018 0.000 2.564 305 S HA 0.228 4.698 4.470 0.000 0.000 0.278 305 S C -1.823 172.770 174.600 -0.011 0.000 1.333 305 S CA -0.952 57.246 58.200 -0.004 0.000 1.048 305 S CB 0.392 63.605 63.200 0.021 0.000 0.900 305 S HN 0.526 nan 8.310 nan 0.000 0.505 306 P HA -0.215 nan 4.420 nan 0.000 0.216 306 P C 1.506 178.810 177.300 0.008 0.000 1.154 306 P CA 1.561 64.655 63.100 -0.010 0.000 0.865 306 P CB 0.075 31.773 31.700 -0.003 0.000 0.789 307 E N -0.521 119.696 120.200 0.027 0.000 2.048 307 E HA -0.203 4.147 4.350 0.000 0.000 0.202 307 E C 1.743 178.383 176.600 0.067 0.000 1.021 307 E CA 1.903 58.336 56.400 0.054 0.000 0.825 307 E CB -0.488 29.256 29.700 0.072 0.000 0.756 307 E HN -0.040 nan 8.360 nan 0.000 0.454 308 V N 0.786 120.734 119.914 0.056 0.000 2.379 308 V HA -0.152 3.968 4.120 0.000 0.000 0.245 308 V C 2.381 178.518 176.094 0.072 0.000 1.044 308 V CA 1.581 63.898 62.300 0.029 0.000 1.036 308 V CB -0.599 31.206 31.823 -0.030 0.000 0.664 308 V HN 0.475 nan 8.190 nan 0.000 0.453 309 A N -0.120 122.692 122.820 -0.013 0.000 1.933 309 A HA -0.169 4.151 4.320 0.000 0.000 0.218 309 A C 1.749 179.317 177.584 -0.027 0.000 1.175 309 A CA 1.496 53.442 52.037 -0.151 0.000 0.628 309 A CB -0.574 18.282 19.000 -0.240 0.000 0.814 309 A HN 0.591 nan 8.150 nan 0.000 0.444 310 N N 0.866 119.573 118.700 0.011 0.000 2.484 310 N HA 0.014 4.754 4.740 0.000 0.000 0.245 310 N C -1.107 174.446 175.510 0.072 0.000 1.184 310 N CA 0.080 53.150 53.050 0.033 0.000 0.884 310 N CB 0.105 38.601 38.487 0.015 0.000 1.182 310 N HN 0.320 nan 8.380 nan 0.000 0.493 311 D N 1.213 121.681 120.400 0.115 0.000 2.425 311 D HA 0.060 4.701 4.640 0.000 0.000 0.240 311 D C 1.133 177.511 176.300 0.130 0.000 1.080 311 D CA -0.453 53.611 54.000 0.107 0.000 0.836 311 D CB 1.369 42.215 40.800 0.077 0.000 1.125 311 D HN 0.095 nan 8.370 nan 0.000 0.525 312 K N 1.974 122.456 120.400 0.138 0.000 2.147 312 K HA -0.154 4.166 4.320 0.000 0.000 0.205 312 K C 1.194 177.984 176.600 0.316 0.000 1.049 312 K CA 1.726 58.121 56.287 0.179 0.000 0.936 312 K CB -0.421 32.191 32.500 0.187 0.000 0.722 312 K HN 0.424 nan 8.250 nan 0.000 0.446 313 T N -0.192 114.525 114.554 0.271 0.000 2.881 313 T HA -0.074 4.276 4.350 0.000 0.000 0.270 313 T C 2.023 176.784 174.700 0.102 0.000 1.068 313 T CA 1.136 63.376 62.100 0.233 0.000 1.131 313 T CB -0.203 68.686 68.868 0.035 0.000 0.871 313 T HN 0.221 nan 8.240 nan 0.000 0.479 314 L N -1.876 119.307 121.223 -0.067 0.000 2.262 314 L HA 0.309 4.649 4.340 0.000 0.000 0.197 314 L C 0.369 176.885 176.870 -0.590 0.000 1.073 314 L CA 0.265 54.853 54.840 -0.421 0.000 0.800 314 L CB 0.014 41.719 42.059 -0.591 0.000 0.987 314 L HN 0.154 nan 8.230 nan 0.000 0.470 315 Y N 1.119 121.381 120.300 -0.064 0.000 2.854 315 Y HA 0.359 4.910 4.550 0.000 0.000 0.330 315 Y C -2.279 173.643 175.900 0.036 0.000 1.037 315 Y CA -2.940 55.163 58.100 0.004 0.000 1.263 315 Y CB -0.070 38.395 38.460 0.008 0.000 1.120 315 Y HN -0.007 nan 8.280 nan 0.000 0.532 316 P HA 0.101 nan 4.420 nan 0.000 0.274 316 P C -0.114 177.145 177.300 -0.068 0.000 1.237 316 P CA -0.451 62.608 63.100 -0.070 0.000 0.793 316 P CB 0.997 32.481 31.700 -0.359 0.000 0.977 317 D N -0.298 120.018 120.400 -0.140 0.000 2.307 317 D HA 0.038 4.678 4.640 0.000 0.000 0.234 317 D C 1.428 177.667 176.300 -0.103 0.000 1.308 317 D CA 0.467 54.406 54.000 -0.101 0.000 0.886 317 D CB 0.178 40.901 40.800 -0.128 0.000 1.202 317 D HN 0.329 nan 8.370 nan 0.000 0.479 318 A N 0.421 123.198 122.820 -0.072 0.000 2.016 318 A HA -0.121 4.200 4.320 0.000 0.000 0.217 318 A C 1.833 179.375 177.584 -0.070 0.000 1.162 318 A CA 1.435 53.432 52.037 -0.068 0.000 0.662 318 A CB -0.497 18.474 19.000 -0.049 0.000 0.812 318 A HN 0.709 nan 8.150 nan 0.000 0.450 319 E N 0.486 120.642 120.200 -0.074 0.000 2.005 319 E HA -0.259 4.092 4.350 0.000 0.000 0.198 319 E C 2.131 178.681 176.600 -0.083 0.000 1.010 319 E CA 2.547 58.907 56.400 -0.066 0.000 0.825 319 E CB -0.577 29.079 29.700 -0.073 0.000 0.769 319 E HN 0.575 nan 8.360 nan 0.000 0.456 320 T N 0.355 114.806 114.554 -0.172 0.000 2.720 320 T HA -0.192 4.158 4.350 0.000 0.000 0.268 320 T C 2.246 176.898 174.700 -0.080 0.000 1.037 320 T CA 1.932 63.887 62.100 -0.241 0.000 1.144 320 T CB -0.929 67.519 68.868 -0.699 0.000 0.864 320 T HN 0.498 nan 8.240 nan 0.000 0.444 321 I N -1.218 119.252 120.570 -0.166 0.000 2.756 321 I HA 0.144 4.314 4.170 0.000 0.000 0.262 321 I C 2.380 178.497 176.117 0.000 0.000 1.225 321 I CA 1.251 62.389 61.300 -0.270 0.000 1.472 321 I CB -0.338 37.344 38.000 -0.530 0.000 1.094 321 I HN 0.133 nan 8.210 nan 0.000 0.454 322 K N 2.527 122.938 120.400 0.019 0.000 2.044 322 K HA -0.126 4.194 4.320 0.000 0.000 0.204 322 K C 1.923 178.594 176.600 0.118 0.000 1.049 322 K CA 1.816 58.142 56.287 0.065 0.000 0.945 322 K CB -0.251 32.265 32.500 0.027 0.000 0.724 322 K HN 0.724 nan 8.250 nan 0.000 0.440 323 N N -0.971 117.795 118.700 0.109 0.000 2.515 323 N HA -0.039 4.701 4.740 0.000 0.000 0.185 323 N C 0.985 176.608 175.510 0.189 0.000 1.109 323 N CA 0.278 53.404 53.050 0.125 0.000 0.903 323 N CB 0.153 38.690 38.487 0.084 0.000 0.969 323 N HN 0.096 nan 8.380 nan 0.000 0.450 324 G N 0.384 109.366 108.800 0.304 0.000 2.546 324 G HA2 0.260 4.220 3.960 0.000 0.000 0.239 324 G HA3 0.260 4.220 3.960 0.000 0.000 0.239 324 G C -0.891 174.202 174.900 0.321 0.000 1.476 324 G CA -0.400 44.911 45.100 0.352 0.000 1.064 324 G HN 0.382 nan 8.290 nan 0.000 0.561 325 E N -1.564 118.823 120.200 0.311 0.000 2.597 325 E HA 0.161 4.511 4.350 0.000 0.000 0.310 325 E C -1.902 174.840 176.600 0.236 0.000 0.970 325 E CA -0.765 55.811 56.400 0.292 0.000 0.819 325 E CB 0.995 30.828 29.700 0.221 0.000 1.267 325 E HN 0.383 nan 8.360 nan 0.000 0.411 326 W N 2.780 124.272 121.300 0.320 0.000 2.261 326 W HA 0.262 4.922 4.660 0.000 0.000 0.323 326 W C 0.412 177.079 176.519 0.246 0.000 1.243 326 W CA -0.154 57.380 57.345 0.316 0.000 1.210 326 W CB 0.830 30.434 29.460 0.240 0.000 1.149 326 W HN 0.371 nan 8.180 nan 0.000 0.562 327 Q N 3.020 123.085 119.800 0.442 0.000 2.323 327 Q HA 0.141 4.481 4.340 0.000 0.000 0.257 327 Q C -0.096 176.104 176.000 0.334 0.000 1.022 327 Q CA 0.129 56.094 55.803 0.269 0.000 0.919 327 Q CB 0.439 29.303 28.738 0.210 0.000 1.220 327 Q HN 0.565 nan 8.270 nan 0.000 0.427 328 N N 1.155 119.968 118.700 0.188 0.000 2.681 328 N HA 0.180 4.921 4.740 0.000 0.000 0.311 328 N C -0.992 174.570 175.510 0.086 0.000 1.303 328 N CA -0.918 52.242 53.050 0.183 0.000 0.926 328 N CB 0.653 39.247 38.487 0.177 0.000 1.136 328 N HN 0.446 nan 8.380 nan 0.000 0.592 329 D N -0.109 120.344 120.400 0.088 0.000 2.382 329 D HA 0.133 4.773 4.640 0.000 0.000 0.245 329 D C 0.281 176.583 176.300 0.003 0.000 1.120 329 D CA -0.391 53.632 54.000 0.038 0.000 0.890 329 D CB 0.914 41.746 40.800 0.053 0.000 1.201 329 D HN 0.296 nan 8.370 nan 0.000 0.433 330 V N 1.184 121.073 119.914 -0.041 0.000 3.159 330 V HA 0.530 4.651 4.120 0.000 0.000 0.333 330 V C 1.171 177.259 176.094 -0.011 0.000 1.424 330 V CA 0.178 62.476 62.300 -0.003 0.000 1.125 330 V CB -0.473 31.368 31.823 0.030 0.000 1.075 330 V HN 0.835 nan 8.190 nan 0.000 0.482 331 G N 1.594 110.370 108.800 -0.041 0.000 2.581 331 G HA2 -0.166 3.794 3.960 0.000 0.000 0.291 331 G HA3 -0.166 3.794 3.960 0.000 0.000 0.291 331 G C 1.105 175.960 174.900 -0.074 0.000 1.277 331 G CA 0.733 45.802 45.100 -0.053 0.000 0.959 331 G HN 1.653 nan 8.290 nan 0.000 0.554 332 A N -0.438 122.343 122.820 -0.065 0.000 2.216 332 A HA 0.417 4.737 4.320 0.000 0.000 0.214 332 A C 2.780 180.318 177.584 -0.077 0.000 1.160 332 A CA 2.259 54.251 52.037 -0.076 0.000 0.725 332 A CB -0.743 18.218 19.000 -0.065 0.000 0.784 332 A HN 2.205 nan 8.150 nan 0.000 0.472 333 A N 0.557 123.345 122.820 -0.053 0.000 2.015 333 A HA -0.066 4.254 4.320 0.000 0.000 0.219 333 A C 2.419 179.989 177.584 -0.023 0.000 1.163 333 A CA 1.857 53.854 52.037 -0.066 0.000 0.646 333 A CB -0.911 18.077 19.000 -0.020 0.000 0.806 333 A HN 1.062 nan 8.150 nan 0.000 0.448 334 S N 0.073 115.788 115.700 0.025 0.000 2.407 334 S HA -0.208 4.262 4.470 0.000 0.000 0.235 334 S C 1.971 176.553 174.600 -0.030 0.000 1.036 334 S CA 1.889 60.110 58.200 0.034 0.000 1.013 334 S CB -0.806 62.318 63.200 -0.127 0.000 0.820 334 S HN 0.472 nan 8.310 nan 0.000 0.476 335 S N 2.308 117.952 115.700 -0.092 0.000 2.353 335 S HA 0.002 4.472 4.470 0.000 0.000 0.222 335 S C 1.811 176.311 174.600 -0.167 0.000 1.035 335 S CA 1.634 59.764 58.200 -0.115 0.000 1.025 335 S CB -0.628 62.500 63.200 -0.120 0.000 0.902 335 S HN 0.610 nan 8.310 nan 0.000 0.440 336 I N 0.065 120.487 120.570 -0.247 0.000 2.163 336 I HA -0.245 3.925 4.170 0.000 0.000 0.243 336 I C 2.144 178.023 176.117 -0.396 0.000 1.085 336 I CA 1.523 62.569 61.300 -0.424 0.000 1.347 336 I CB -0.588 37.125 38.000 -0.480 0.000 1.044 336 I HN 0.236 nan 8.210 nan 0.000 0.408 337 Y N 1.348 121.432 120.300 -0.360 0.000 2.128 337 Y HA -0.268 4.283 4.550 0.000 0.000 0.284 337 Y C 2.646 178.332 175.900 -0.356 0.000 1.154 337 Y CA 1.769 59.531 58.100 -0.562 0.000 1.149 337 Y CB -0.572 37.555 38.460 -0.555 0.000 0.976 337 Y HN 0.203 nan 8.280 nan 0.000 0.505 338 E N -0.611 119.567 120.200 -0.037 0.000 2.072 338 E HA -0.200 4.150 4.350 0.000 0.000 0.191 338 E C 2.207 178.854 176.600 0.077 0.000 0.985 338 E CA 0.985 57.398 56.400 0.021 0.000 0.801 338 E CB -0.110 29.592 29.700 0.003 0.000 0.750 338 E HN 0.353 nan 8.360 nan 0.000 0.452 339 E N 0.426 120.613 120.200 -0.022 0.000 2.012 339 E HA -0.188 4.162 4.350 0.000 0.000 0.197 339 E C 1.829 178.485 176.600 0.093 0.000 1.007 339 E CA 1.264 57.643 56.400 -0.035 0.000 0.816 339 E CB -0.157 29.415 29.700 -0.213 0.000 0.762 339 E HN 0.312 nan 8.360 nan 0.000 0.451 340 Y N -0.619 119.651 120.300 -0.049 0.000 2.571 340 Y HA -0.139 4.411 4.550 0.000 0.000 0.294 340 Y C 1.961 177.929 175.900 0.114 0.000 1.141 340 Y CA 0.064 58.066 58.100 -0.163 0.000 1.308 340 Y CB -0.865 37.440 38.460 -0.258 0.000 1.002 340 Y HN 0.231 nan 8.280 nan 0.000 0.551 341 Y N 1.119 121.609 120.300 0.317 0.000 2.130 341 Y HA -0.203 4.347 4.550 0.000 0.000 0.287 341 Y C 2.213 178.212 175.900 0.165 0.000 1.124 341 Y CA 1.642 59.955 58.100 0.355 0.000 1.118 341 Y CB -0.346 38.270 38.460 0.259 0.000 0.994 341 Y HN -0.059 nan 8.280 nan 0.000 0.497 342 Q N 1.006 120.881 119.800 0.124 0.000 2.152 342 Q HA -0.222 4.119 4.340 0.000 0.000 0.206 342 Q C 2.061 178.025 176.000 -0.061 0.000 0.985 342 Q CA 1.966 57.735 55.803 -0.056 0.000 0.863 342 Q CB -0.456 28.305 28.738 0.038 0.000 0.904 342 Q HN 0.569 nan 8.270 nan 0.000 0.422 343 K N 0.246 120.664 120.400 0.031 0.000 2.063 343 K HA -0.161 4.159 4.320 0.000 0.000 0.208 343 K C 2.155 178.810 176.600 0.092 0.000 1.048 343 K CA 0.995 57.315 56.287 0.055 0.000 0.928 343 K CB -0.286 32.236 32.500 0.035 0.000 0.713 343 K HN 0.044 nan 8.250 nan 0.000 0.442 344 L N 1.970 123.287 121.223 0.157 0.000 2.017 344 L HA -0.174 4.166 4.340 0.000 0.000 0.208 344 L C 1.882 178.714 176.870 -0.064 0.000 1.073 344 L CA 1.833 56.762 54.840 0.148 0.000 0.745 344 L CB -0.242 41.935 42.059 0.197 0.000 0.894 344 L HN 0.006 nan 8.230 nan 0.000 0.432 345 K N -1.125 119.101 120.400 -0.289 0.000 2.360 345 K HA -0.075 4.245 4.320 0.000 0.000 0.201 345 K C 1.847 178.354 176.600 -0.154 0.000 1.046 345 K CA 0.834 56.897 56.287 -0.372 0.000 0.945 345 K CB -0.103 32.025 32.500 -0.621 0.000 0.750 345 K HN 0.497 nan 8.250 nan 0.000 0.464 346 A N 0.378 123.148 122.820 -0.083 0.000 1.943 346 A HA 0.045 4.365 4.320 0.000 0.000 0.213 346 A C 2.283 179.862 177.584 -0.008 0.000 1.181 346 A CA 1.141 53.158 52.037 -0.033 0.000 0.653 346 A CB -0.612 18.381 19.000 -0.011 0.000 0.833 346 A HN 0.366 nan 8.150 nan 0.000 0.451 347 G N 0.073 108.877 108.800 0.007 0.000 2.485 347 G HA2 -0.220 3.741 3.960 0.000 0.000 0.221 347 G HA3 -0.220 3.741 3.960 0.000 0.000 0.221 347 G C 1.133 176.031 174.900 -0.003 0.000 1.115 347 G CA 0.907 46.010 45.100 0.005 0.000 0.751 347 G HN 0.612 nan 8.290 nan 0.000 0.567 348 R N 0.000 120.501 120.500 0.002 0.000 2.786 348 R HA 0.000 4.340 4.340 0.000 0.000 0.208 348 R CA 0.000 56.103 56.100 0.005 0.000 0.921 348 R CB 0.000 30.317 30.300 0.028 0.000 0.687 348 R HN 0.000 nan 8.270 nan 0.000 0.535