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 3fwn_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKQQIGVVGM AVMGRNLALN IESRGYTVSI FNRSREKTEE VIAENPGKKL DATA SEQUENCE VPYYTVKEFV ESLETPRRIL LMVKAGAGTD AAIDSLKPYL DKGDIIIDGG DATA SEQUENCE NTFFQDTIRR NRELSAEGFN FIGTGVSGGE EGALKGPSIM PGGQKEAYEL DATA SEQUENCE VAPILTKIAA VAEDGEPCVT YIGADGAGHY VKMVHNGIEY GDMQLIAEAY DATA SEQUENCE SLLKGGLNLT NEELAQTFTE WNNGELSSYL IDITKDIFTK KDEDGNYLVD DATA SEQUENCE VILDEAANKG TGKWTSQSAL DLGEPLSLIT ESVFARYISS LKDQRVAASK DATA SEQUENCE VLSGPQAQPA GDKAEFIEKV RRALYLGKIV SYAQGFSQLR AASEEYNWDL DATA SEQUENCE NYGEIAKIFR AGCIIRAQFL QKITDAYAEN PQIANLLLAP YFKQIADDYQ DATA SEQUENCE QALRDVVAYA VQIGIPVPTF SAAVAYYDSY RAAVLPANLI QAQRDYFGAH DATA SEQUENCE TYKRIDKEGV FHTEWLD 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.623 174.600 0.039 0.000 1.055 2 S CA 0.000 58.223 58.200 0.038 0.000 1.107 2 S CB 0.000 63.218 63.200 0.031 0.000 0.593 3 K N 0.867 121.277 120.400 0.017 0.000 2.208 3 K HA 0.726 5.044 4.320 -0.002 0.000 0.247 3 K C -1.029 175.573 176.600 0.002 0.000 0.953 3 K CA -0.611 55.672 56.287 -0.008 0.000 0.837 3 K CB 1.274 33.753 32.500 -0.035 0.000 1.131 3 K HN 0.074 nan 8.250 nan 0.000 0.431 4 Q N 0.756 120.544 119.800 -0.020 0.000 2.241 4 Q HA 0.192 4.531 4.340 -0.002 0.000 0.262 4 Q C 0.630 176.618 176.000 -0.021 0.000 1.014 4 Q CA -0.224 55.581 55.803 0.004 0.000 0.885 4 Q CB 1.479 30.234 28.738 0.028 0.000 1.311 4 Q HN 0.449 nan 8.270 nan 0.000 0.461 5 Q N -0.032 119.782 119.800 0.023 0.000 2.187 5 Q HA 0.187 4.525 4.340 -0.002 0.000 0.199 5 Q C -0.162 175.818 176.000 -0.034 0.000 0.957 5 Q CA 0.861 56.681 55.803 0.028 0.000 0.857 5 Q CB 0.449 29.276 28.738 0.148 0.000 0.929 5 Q HN 0.473 nan 8.270 nan 0.000 0.453 6 I N -0.894 119.643 120.570 -0.055 0.000 2.802 6 I HA 0.457 4.626 4.170 -0.002 0.000 0.298 6 I C -0.563 175.511 176.117 -0.072 0.000 1.176 6 I CA -1.089 60.152 61.300 -0.099 0.000 1.025 6 I CB 2.486 40.387 38.000 -0.164 0.000 1.243 6 I HN -0.104 nan 8.210 nan 0.000 0.424 7 G N 3.279 112.042 108.800 -0.062 0.000 2.495 7 G HA2 0.704 4.663 3.960 -0.002 0.000 0.318 7 G HA3 0.704 4.663 3.960 -0.002 0.000 0.318 7 G C -1.472 173.593 174.900 0.274 0.000 1.257 7 G CA -0.489 44.647 45.100 0.061 0.000 0.962 7 G HN 0.308 nan 8.290 nan 0.000 0.483 8 V N 1.583 121.728 119.914 0.385 0.000 2.531 8 V HA 0.454 4.572 4.120 -0.002 0.000 0.301 8 V C -0.373 175.800 176.094 0.130 0.000 1.034 8 V CA -0.736 61.691 62.300 0.212 0.000 0.865 8 V CB 1.745 33.635 31.823 0.111 0.000 0.995 8 V HN 0.564 nan 8.190 nan 0.000 0.424 9 V N 3.398 123.337 119.914 0.042 0.000 2.370 9 V HA 0.917 5.035 4.120 -0.002 0.000 0.283 9 V C 0.528 176.615 176.094 -0.012 0.000 1.023 9 V CA 0.257 62.516 62.300 -0.068 0.000 0.857 9 V CB 1.112 32.890 31.823 -0.074 0.000 0.985 9 V HN 1.307 nan 8.190 nan 0.000 0.443 10 G N 5.732 114.507 108.800 -0.041 0.000 3.199 10 G HA2 -0.079 3.879 3.960 -0.002 0.000 0.680 10 G HA3 -0.079 3.879 3.960 -0.002 0.000 0.680 10 G C -0.499 174.379 174.900 -0.037 0.000 1.197 10 G CA -0.758 44.322 45.100 -0.033 0.000 1.143 10 G HN 0.403 nan 8.290 nan 0.000 0.492 11 M N 1.502 121.063 119.600 -0.065 0.000 2.560 11 M HA 0.376 4.855 4.480 -0.002 0.000 0.297 11 M C 1.392 177.670 176.300 -0.037 0.000 1.201 11 M CA 0.125 55.394 55.300 -0.053 0.000 0.973 11 M CB -0.073 32.477 32.600 -0.084 0.000 1.401 11 M HN 0.929 nan 8.290 nan 0.000 0.497 12 A N 0.357 123.161 122.820 -0.027 0.000 2.256 12 A HA 0.355 4.674 4.320 -0.002 0.000 0.276 12 A C 1.661 179.240 177.584 -0.008 0.000 1.259 12 A CA -0.280 51.747 52.037 -0.016 0.000 0.813 12 A CB 0.107 19.101 19.000 -0.010 0.000 1.200 12 A HN 0.140 nan 8.150 nan 0.000 0.506 13 V N -0.169 119.743 119.914 -0.004 0.000 2.231 13 V HA -0.325 3.793 4.120 -0.002 0.000 0.250 13 V C 2.571 178.667 176.094 0.003 0.000 1.058 13 V CA 2.516 64.816 62.300 -0.000 0.000 1.022 13 V CB -0.868 30.956 31.823 0.002 0.000 0.640 13 V HN 0.750 nan 8.190 nan 0.000 0.445 14 M N 0.104 119.707 119.600 0.006 0.000 2.132 14 M HA -0.035 4.443 4.480 -0.002 0.000 0.263 14 M C 2.379 178.684 176.300 0.008 0.000 1.065 14 M CA 2.087 57.392 55.300 0.007 0.000 1.122 14 M CB -1.845 30.762 32.600 0.012 0.000 1.365 14 M HN 0.472 nan 8.290 nan 0.000 0.411 15 G N 1.345 110.150 108.800 0.009 0.000 2.421 15 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.216 15 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.216 15 G C 1.624 176.529 174.900 0.008 0.000 1.171 15 G CA 1.152 46.258 45.100 0.010 0.000 0.775 15 G HN 0.582 nan 8.290 nan 0.000 0.543 16 R N 0.154 120.655 120.500 0.002 0.000 2.096 16 R HA 0.034 4.372 4.340 -0.002 0.000 0.235 16 R C 2.031 178.337 176.300 0.010 0.000 1.127 16 R CA 1.534 57.637 56.100 0.004 0.000 0.968 16 R CB -0.625 29.673 30.300 -0.003 0.000 0.861 16 R HN 0.212 nan 8.270 nan 0.000 0.440 17 N N 0.904 119.609 118.700 0.009 0.000 2.270 17 N HA -0.069 4.670 4.740 -0.002 0.000 0.181 17 N C 1.881 177.399 175.510 0.012 0.000 1.016 17 N CA 1.048 54.104 53.050 0.011 0.000 0.870 17 N CB -0.025 38.467 38.487 0.007 0.000 0.979 17 N HN 0.274 nan 8.380 nan 0.000 0.431 18 L N 0.898 122.127 121.223 0.011 0.000 2.093 18 L HA -0.091 4.248 4.340 -0.002 0.000 0.208 18 L C 2.437 179.315 176.870 0.013 0.000 1.085 18 L CA 0.726 55.571 54.840 0.009 0.000 0.755 18 L CB -0.313 41.750 42.059 0.006 0.000 0.904 18 L HN 0.100 nan 8.230 nan 0.000 0.435 19 A N -0.005 122.827 122.820 0.021 0.000 1.902 19 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 19 A C 2.178 179.784 177.584 0.037 0.000 1.181 19 A CA 1.398 53.454 52.037 0.032 0.000 0.623 19 A CB -0.653 18.372 19.000 0.043 0.000 0.818 19 A HN 0.371 nan 8.150 nan 0.000 0.443 20 L N -0.136 121.107 121.223 0.032 0.000 2.141 20 L HA -0.179 4.160 4.340 -0.002 0.000 0.209 20 L C 2.571 179.466 176.870 0.041 0.000 1.094 20 L CA 1.232 56.094 54.840 0.036 0.000 0.763 20 L CB -0.578 41.497 42.059 0.027 0.000 0.908 20 L HN 0.491 nan 8.230 nan 0.000 0.437 21 N N 1.217 119.938 118.700 0.034 0.000 2.058 21 N HA -0.191 4.548 4.740 -0.002 0.000 0.191 21 N C 1.850 177.397 175.510 0.062 0.000 1.037 21 N CA 1.722 54.796 53.050 0.039 0.000 0.848 21 N CB -0.161 38.340 38.487 0.024 0.000 1.021 21 N HN 0.251 nan 8.380 nan 0.000 0.422 22 I N 0.988 121.589 120.570 0.051 0.000 2.208 22 I HA -0.219 3.949 4.170 -0.002 0.000 0.245 22 I C 2.493 178.719 176.117 0.183 0.000 1.097 22 I CA 1.176 62.520 61.300 0.073 0.000 1.363 22 I CB -0.343 37.634 38.000 -0.038 0.000 1.051 22 I HN 0.273 nan 8.210 nan 0.000 0.413 23 E N 1.057 121.329 120.200 0.121 0.000 2.110 23 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 23 E C 2.242 178.905 176.600 0.105 0.000 0.988 23 E CA 1.769 58.243 56.400 0.124 0.000 0.804 23 E CB -0.059 29.690 29.700 0.082 0.000 0.745 23 E HN 0.527 nan 8.360 nan 0.000 0.458 24 S N 0.250 116.000 115.700 0.084 0.000 2.469 24 S HA -0.066 4.402 4.470 -0.002 0.000 0.238 24 S C 1.559 176.194 174.600 0.057 0.000 0.998 24 S CA 0.384 58.619 58.200 0.058 0.000 0.957 24 S CB -0.166 63.062 63.200 0.047 0.000 0.764 24 S HN 0.128 nan 8.310 nan 0.000 0.514 25 R N 0.941 121.501 120.500 0.100 0.000 2.310 25 R HA 0.301 4.639 4.340 -0.002 0.000 0.202 25 R C 1.679 177.938 176.300 -0.069 0.000 0.933 25 R CA 0.583 56.720 56.100 0.062 0.000 1.054 25 R CB -0.975 29.435 30.300 0.183 0.000 0.985 25 R HN 0.668 nan 8.270 nan 0.000 0.489 26 G N -0.026 108.753 108.800 -0.035 0.000 2.184 26 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.206 26 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.206 26 G C -0.240 174.575 174.900 -0.142 0.000 0.995 26 G CA -0.435 44.592 45.100 -0.123 0.000 0.651 26 G HN 0.293 nan 8.290 nan 0.000 0.511 27 Y N 1.878 122.180 120.300 0.004 0.000 2.307 27 Y HA 0.522 5.071 4.550 -0.002 0.000 0.324 27 Y C 1.372 177.278 175.900 0.011 0.000 1.238 27 Y CA 0.389 58.491 58.100 0.004 0.000 1.280 27 Y CB 1.133 39.594 38.460 0.002 0.000 1.248 27 Y HN 0.208 nan 8.280 nan 0.000 0.508 28 T N -0.453 114.213 114.554 0.186 0.000 2.875 28 T HA 0.719 5.067 4.350 -0.002 0.000 0.284 28 T C -0.811 173.956 174.700 0.112 0.000 0.995 28 T CA -0.755 61.415 62.100 0.116 0.000 1.060 28 T CB 1.040 69.957 68.868 0.082 0.000 0.967 28 T HN 0.357 nan 8.240 nan 0.000 0.476 29 V N 2.326 122.300 119.914 0.101 0.000 2.638 29 V HA 0.496 4.615 4.120 -0.002 0.000 0.306 29 V C -0.022 176.154 176.094 0.137 0.000 1.052 29 V CA -0.949 61.408 62.300 0.094 0.000 0.885 29 V CB 2.172 34.049 31.823 0.089 0.000 0.999 29 V HN 1.092 nan 8.190 nan 0.000 0.424 30 S N 5.280 121.068 115.700 0.147 0.000 2.554 30 S HA 0.766 5.234 4.470 -0.002 0.000 0.278 30 S C -0.232 174.635 174.600 0.446 0.000 1.242 30 S CA -0.431 57.951 58.200 0.304 0.000 1.051 30 S CB 0.977 64.195 63.200 0.030 0.000 0.986 30 S HN 0.711 nan 8.310 nan 0.000 0.502 31 I N 0.012 120.866 120.570 0.472 0.000 2.785 31 I HA 0.869 5.037 4.170 -0.002 0.000 0.302 31 I C -1.330 174.929 176.117 0.236 0.000 1.069 31 I CA -1.037 60.453 61.300 0.317 0.000 1.045 31 I CB 1.951 40.015 38.000 0.107 0.000 1.236 31 I HN 0.564 nan 8.210 nan 0.000 0.429 32 F N 3.780 123.591 119.950 -0.232 0.000 2.619 32 F HA 0.628 5.154 4.527 -0.002 0.000 0.308 32 F C -1.585 174.028 175.800 -0.310 0.000 1.097 32 F CA -0.377 57.386 58.000 -0.395 0.000 0.953 32 F CB 2.110 40.593 39.000 -0.861 0.000 1.287 32 F HN 0.758 nan 8.300 nan 0.000 0.446 33 N N 3.027 120.982 118.700 -1.241 0.000 2.264 33 N HA 0.336 5.075 4.740 -0.002 0.000 0.288 33 N C 0.242 175.154 175.510 -0.997 0.000 1.094 33 N CA -0.687 51.910 53.050 -0.755 0.000 0.817 33 N CB 2.142 40.392 38.487 -0.394 0.000 1.604 33 N HN 0.728 nan 8.380 nan 0.000 0.473 34 R N 1.118 121.356 120.500 -0.436 0.000 2.091 34 R HA 0.051 4.390 4.340 -0.002 0.000 0.238 34 R C -0.293 175.901 176.300 -0.176 0.000 1.136 34 R CA 1.175 57.161 56.100 -0.190 0.000 0.959 34 R CB -0.206 30.099 30.300 0.009 0.000 0.856 34 R HN 0.491 nan 8.270 nan 0.000 0.437 35 S N 1.202 116.809 115.700 -0.155 0.000 2.494 35 S HA 0.179 4.647 4.470 -0.002 0.000 0.312 35 S C 0.494 175.017 174.600 -0.127 0.000 1.121 35 S CA -0.343 57.800 58.200 -0.095 0.000 1.068 35 S CB 0.994 64.155 63.200 -0.065 0.000 1.141 35 S HN 0.302 nan 8.310 nan 0.000 0.527 36 R N 2.015 122.464 120.500 -0.085 0.000 2.159 36 R HA -0.128 4.211 4.340 -0.002 0.000 0.237 36 R C 2.222 178.567 176.300 0.074 0.000 1.131 36 R CA 1.266 57.368 56.100 0.003 0.000 0.982 36 R CB -0.060 30.337 30.300 0.162 0.000 0.868 36 R HN 0.682 nan 8.270 nan 0.000 0.453 37 E N 1.269 121.479 120.200 0.017 0.000 2.274 37 E HA -0.175 4.173 4.350 -0.002 0.000 0.194 37 E C 1.104 177.707 176.600 0.004 0.000 0.996 37 E CA 1.045 57.456 56.400 0.017 0.000 0.840 37 E CB -0.013 29.684 29.700 -0.004 0.000 0.772 37 E HN 0.287 nan 8.360 nan 0.000 0.491 38 K N 0.546 120.928 120.400 -0.030 0.000 2.167 38 K HA 0.005 4.323 4.320 -0.002 0.000 0.203 38 K C 2.166 178.739 176.600 -0.045 0.000 1.052 38 K CA 1.415 57.676 56.287 -0.042 0.000 0.956 38 K CB -0.072 32.388 32.500 -0.067 0.000 0.735 38 K HN 0.118 nan 8.250 nan 0.000 0.451 39 T N 1.761 116.272 114.554 -0.073 0.000 2.708 39 T HA -0.149 4.199 4.350 -0.002 0.000 0.266 39 T C 1.625 176.338 174.700 0.023 0.000 1.037 39 T CA 1.393 63.438 62.100 -0.093 0.000 1.146 39 T CB -0.167 68.545 68.868 -0.259 0.000 0.865 39 T HN 0.338 nan 8.240 nan 0.000 0.435 40 E N 0.745 121.017 120.200 0.118 0.000 2.085 40 E HA -0.210 4.138 4.350 -0.002 0.000 0.194 40 E C 2.320 178.949 176.600 0.047 0.000 0.994 40 E CA 1.242 57.712 56.400 0.118 0.000 0.801 40 E CB -0.145 29.602 29.700 0.079 0.000 0.743 40 E HN 0.624 nan 8.360 nan 0.000 0.453 41 E N 0.787 121.001 120.200 0.023 0.000 2.077 41 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 41 E C 2.143 178.747 176.600 0.006 0.000 0.989 41 E CA 1.032 57.437 56.400 0.008 0.000 0.800 41 E CB 0.156 29.855 29.700 -0.001 0.000 0.746 41 E HN 0.038 nan 8.360 nan 0.000 0.452 42 V N 1.536 121.451 119.914 0.001 0.000 2.343 42 V HA -0.261 3.857 4.120 -0.002 0.000 0.247 42 V C 2.391 178.491 176.094 0.009 0.000 1.051 42 V CA 1.199 63.500 62.300 0.001 0.000 1.036 42 V CB -0.392 31.425 31.823 -0.009 0.000 0.654 42 V HN 0.395 nan 8.190 nan 0.000 0.451 43 I N 0.611 121.191 120.570 0.016 0.000 2.226 43 I HA -0.191 3.978 4.170 -0.002 0.000 0.245 43 I C 2.686 178.814 176.117 0.017 0.000 1.100 43 I CA 1.944 63.257 61.300 0.021 0.000 1.374 43 I CB -1.668 36.353 38.000 0.035 0.000 1.057 43 I HN 0.308 nan 8.210 nan 0.000 0.413 44 A N 0.136 122.965 122.820 0.016 0.000 1.933 44 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 44 A C 2.198 179.787 177.584 0.008 0.000 1.175 44 A CA 1.424 53.467 52.037 0.010 0.000 0.628 44 A CB -0.578 18.427 19.000 0.007 0.000 0.814 44 A HN 0.479 nan 8.150 nan 0.000 0.444 45 E N -0.730 119.474 120.200 0.008 0.000 2.435 45 E HA -0.035 4.313 4.350 -0.002 0.000 0.195 45 E C -0.307 176.298 176.600 0.009 0.000 1.029 45 E CA 0.384 56.788 56.400 0.006 0.000 0.865 45 E CB 0.011 29.714 29.700 0.005 0.000 0.833 45 E HN 0.679 nan 8.360 nan 0.000 0.510 46 N N 1.200 119.906 118.700 0.011 0.000 2.644 46 N HA 0.116 4.855 4.740 -0.002 0.000 0.313 46 N C -2.686 172.833 175.510 0.014 0.000 1.863 46 N CA -0.963 52.095 53.050 0.014 0.000 0.918 46 N CB 1.007 39.504 38.487 0.017 0.000 1.320 46 N HN 0.033 nan 8.380 nan 0.000 0.490 47 P HA 0.097 nan 4.420 nan 0.000 0.267 47 P C 0.941 178.249 177.300 0.013 0.000 1.200 47 P CA 0.830 63.937 63.100 0.011 0.000 0.772 47 P CB 0.977 32.682 31.700 0.008 0.000 0.855 48 G N 0.946 109.754 108.800 0.013 0.000 2.176 48 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.253 48 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.253 48 G C 0.075 174.985 174.900 0.018 0.000 0.979 48 G CA -0.046 45.063 45.100 0.014 0.000 0.641 48 G HN 0.571 nan 8.290 nan 0.000 0.530 49 K N 0.411 120.824 120.400 0.021 0.000 2.123 49 K HA 0.458 4.777 4.320 -0.002 0.000 0.259 49 K C 0.377 176.997 176.600 0.033 0.000 0.960 49 K CA -0.773 55.531 56.287 0.028 0.000 0.872 49 K CB 1.254 33.772 32.500 0.030 0.000 1.079 49 K HN 0.220 nan 8.250 nan 0.000 0.440 50 K N 2.604 123.028 120.400 0.041 0.000 2.737 50 K HA 0.229 4.547 4.320 -0.002 0.000 0.251 50 K C -0.182 176.455 176.600 0.062 0.000 1.280 50 K CA 0.004 56.319 56.287 0.048 0.000 1.219 50 K CB -0.308 32.222 32.500 0.049 0.000 1.587 50 K HN 0.225 nan 8.250 nan 0.000 0.279 51 L N 1.326 122.582 121.223 0.055 0.000 2.307 51 L HA 0.443 4.782 4.340 -0.002 0.000 0.284 51 L C -0.328 176.576 176.870 0.057 0.000 1.023 51 L CA -1.184 53.696 54.840 0.065 0.000 0.810 51 L CB 1.717 43.807 42.059 0.051 0.000 1.231 51 L HN -0.043 nan 8.230 nan 0.000 0.423 52 V N 3.983 123.949 119.914 0.086 0.000 2.444 52 V HA 0.416 4.534 4.120 -0.002 0.000 0.294 52 V C -2.197 173.878 176.094 -0.032 0.000 1.022 52 V CA -1.567 60.750 62.300 0.028 0.000 0.850 52 V CB 1.924 33.811 31.823 0.106 0.000 0.992 52 V HN 0.599 nan 8.190 nan 0.000 0.426 53 P HA 0.438 nan 4.420 nan 0.000 0.284 53 P C -1.722 175.156 177.300 -0.703 0.000 1.253 53 P CA -0.340 62.579 63.100 -0.302 0.000 0.800 53 P CB 1.080 32.660 31.700 -0.200 0.000 0.961 54 Y N 0.838 120.997 120.300 -0.235 0.000 2.499 54 Y HA 0.350 4.898 4.550 -0.003 0.000 0.347 54 Y C 0.474 176.189 175.900 -0.310 0.000 0.987 54 Y CA -0.258 57.799 58.100 -0.071 0.000 1.044 54 Y CB 2.100 40.700 38.460 0.235 0.000 1.245 54 Y HN 0.288 nan 8.280 nan 0.000 0.461 55 Y N -0.334 120.181 120.300 0.358 0.000 2.588 55 Y HA 0.232 4.781 4.550 -0.003 0.000 0.247 55 Y C 0.384 176.514 175.900 0.382 0.000 1.157 55 Y CA -0.296 57.974 58.100 0.283 0.000 1.215 55 Y CB 1.060 39.583 38.460 0.105 0.000 1.245 55 Y HN 0.521 nan 8.280 nan 0.000 0.534 56 T N -4.392 110.430 114.554 0.446 0.000 2.903 56 T HA 0.374 4.723 4.350 -0.002 0.000 0.299 56 T C 0.629 175.253 174.700 -0.127 0.000 1.093 56 T CA -0.580 61.653 62.100 0.221 0.000 1.002 56 T CB 1.638 70.571 68.868 0.108 0.000 1.127 56 T HN -0.230 nan 8.240 nan 0.000 0.488 57 V N 1.862 121.518 119.914 -0.430 0.000 2.407 57 V HA -0.102 4.016 4.120 -0.002 0.000 0.248 57 V C 2.837 178.578 176.094 -0.588 0.000 1.055 57 V CA 2.140 64.042 62.300 -0.664 0.000 1.049 57 V CB -0.795 30.738 31.823 -0.483 0.000 0.662 57 V HN 1.044 nan 8.190 nan 0.000 0.455 58 K N 0.360 120.281 120.400 -0.800 0.000 2.032 58 K HA -0.254 4.065 4.320 -0.002 0.000 0.209 58 K C 2.094 178.404 176.600 -0.483 0.000 1.048 58 K CA 2.129 57.758 56.287 -1.096 0.000 0.927 58 K CB -0.138 31.914 32.500 -0.746 0.000 0.712 58 K HN 0.581 nan 8.250 nan 0.000 0.441 59 E N -0.369 119.698 120.200 -0.221 0.000 2.107 59 E HA -0.168 4.181 4.350 -0.002 0.000 0.191 59 E C 1.809 178.227 176.600 -0.305 0.000 0.982 59 E CA 1.029 57.375 56.400 -0.090 0.000 0.809 59 E CB -0.201 29.616 29.700 0.195 0.000 0.756 59 E HN 0.322 nan 8.360 nan 0.000 0.459 60 F N 1.371 121.062 119.950 -0.431 0.000 2.069 60 F HA -0.250 4.275 4.527 -0.002 0.000 0.298 60 F C 2.055 177.535 175.800 -0.533 0.000 1.113 60 F CA 1.266 58.891 58.000 -0.624 0.000 1.214 60 F CB -0.342 38.447 39.000 -0.350 0.000 0.978 60 F HN -0.206 nan 8.300 nan 0.000 0.474 61 V N 0.605 120.282 119.914 -0.393 0.000 2.343 61 V HA -0.276 3.843 4.120 -0.002 0.000 0.247 61 V C 2.181 178.047 176.094 -0.380 0.000 1.051 61 V CA 2.278 64.334 62.300 -0.406 0.000 1.036 61 V CB -0.742 30.983 31.823 -0.163 0.000 0.654 61 V HN 0.372 nan 8.190 nan 0.000 0.451 62 E N 0.586 120.590 120.200 -0.327 0.000 2.338 62 E HA -0.140 4.209 4.350 -0.002 0.000 0.197 62 E C 2.166 178.610 176.600 -0.261 0.000 1.007 62 E CA 1.227 57.490 56.400 -0.228 0.000 0.849 62 E CB -0.157 29.449 29.700 -0.157 0.000 0.774 62 E HN 0.743 nan 8.360 nan 0.000 0.506 63 S N 0.161 115.596 115.700 -0.441 0.000 2.607 63 S HA 0.013 4.482 4.470 -0.002 0.000 0.224 63 S C 0.750 175.156 174.600 -0.324 0.000 0.969 63 S CA 0.014 57.966 58.200 -0.414 0.000 0.927 63 S CB -0.143 62.561 63.200 -0.826 0.000 0.772 63 S HN 0.037 nan 8.310 nan 0.000 0.533 64 L N 1.816 122.832 121.223 -0.344 0.000 2.322 64 L HA 0.451 4.790 4.340 -0.002 0.000 0.279 64 L C 0.300 177.079 176.870 -0.151 0.000 1.036 64 L CA -0.757 53.925 54.840 -0.263 0.000 0.807 64 L CB 1.184 43.038 42.059 -0.342 0.000 1.226 64 L HN 0.162 nan 8.230 nan 0.000 0.433 65 E N 1.295 121.434 120.200 -0.102 0.000 2.442 65 E HA 0.065 4.413 4.350 -0.002 0.000 0.262 65 E C -0.249 176.317 176.600 -0.057 0.000 1.004 65 E CA 0.086 56.450 56.400 -0.059 0.000 0.928 65 E CB 0.682 30.362 29.700 -0.033 0.000 0.937 65 E HN 0.574 nan 8.360 nan 0.000 0.446 66 T N 0.877 115.409 114.554 -0.037 0.000 2.867 66 T HA 0.483 4.832 4.350 -0.002 0.000 0.282 66 T C -2.247 172.446 174.700 -0.012 0.000 1.000 66 T CA -1.956 60.129 62.100 -0.024 0.000 1.042 66 T CB 1.181 70.040 68.868 -0.015 0.000 0.973 66 T HN 0.114 nan 8.240 nan 0.000 0.465 67 P HA 0.317 nan 4.420 nan 0.000 0.271 67 P C -0.045 177.248 177.300 -0.012 0.000 1.216 67 P CA -0.551 62.552 63.100 0.004 0.000 0.771 67 P CB 0.502 32.211 31.700 0.015 0.000 0.864 68 R N 2.448 122.939 120.500 -0.016 0.000 2.582 68 R HA 0.406 4.744 4.340 -0.002 0.000 0.271 68 R C 0.021 176.296 176.300 -0.042 0.000 1.078 68 R CA -0.285 55.783 56.100 -0.053 0.000 1.127 68 R CB 0.559 30.812 30.300 -0.078 0.000 1.038 68 R HN 0.384 nan 8.270 nan 0.000 0.500 69 R N 1.966 122.426 120.500 -0.068 0.000 2.388 69 R HA 0.401 4.740 4.340 -0.002 0.000 0.314 69 R C -0.857 175.409 176.300 -0.056 0.000 0.959 69 R CA -0.130 55.934 56.100 -0.059 0.000 0.851 69 R CB 1.139 31.390 30.300 -0.082 0.000 1.168 69 R HN 0.484 nan 8.270 nan 0.000 0.472 70 I N 4.156 124.717 120.570 -0.015 0.000 2.418 70 I HA 0.275 4.443 4.170 -0.002 0.000 0.287 70 I C -1.034 175.118 176.117 0.059 0.000 1.008 70 I CA -1.097 60.232 61.300 0.049 0.000 1.104 70 I CB 1.830 39.885 38.000 0.091 0.000 1.264 70 I HN 0.320 nan 8.210 nan 0.000 0.438 71 L N 8.234 129.498 121.223 0.069 0.000 2.264 71 L HA 0.531 4.870 4.340 -0.002 0.000 0.289 71 L C -1.139 175.778 176.870 0.078 0.000 1.044 71 L CA -0.008 54.862 54.840 0.050 0.000 0.807 71 L CB 0.908 42.978 42.059 0.018 0.000 1.192 71 L HN 0.420 nan 8.230 nan 0.000 0.425 72 L N 6.665 127.934 121.223 0.077 0.000 2.282 72 L HA 0.516 4.854 4.340 -0.002 0.000 0.288 72 L C -0.059 176.854 176.870 0.072 0.000 1.033 72 L CA -0.056 54.831 54.840 0.078 0.000 0.807 72 L CB 1.466 43.582 42.059 0.095 0.000 1.209 72 L HN 0.567 nan 8.230 nan 0.000 0.423 73 M N 4.601 124.234 119.600 0.055 0.000 2.746 73 M HA 0.366 4.845 4.480 -0.002 0.000 0.209 73 M C -0.951 175.374 176.300 0.042 0.000 1.077 73 M CA -0.087 55.242 55.300 0.050 0.000 0.695 73 M CB 0.816 33.437 32.600 0.035 0.000 1.416 73 M HN 0.199 nan 8.290 nan 0.000 0.459 74 V N 0.684 120.630 119.914 0.053 0.000 2.881 74 V HA 0.430 4.548 4.120 -0.002 0.000 0.316 74 V C 0.558 176.684 176.094 0.053 0.000 1.070 74 V CA -1.212 61.115 62.300 0.046 0.000 0.976 74 V CB 2.763 34.617 31.823 0.051 0.000 1.038 74 V HN 0.539 nan 8.190 nan 0.000 0.446 75 K N 2.025 122.453 120.400 0.046 0.000 2.524 75 K HA 0.225 4.544 4.320 -0.002 0.000 0.279 75 K C 0.277 176.922 176.600 0.075 0.000 0.993 75 K CA 0.149 56.469 56.287 0.054 0.000 1.030 75 K CB 0.376 32.902 32.500 0.043 0.000 0.891 75 K HN 0.904 nan 8.250 nan 0.000 0.488 76 A N 3.570 126.453 122.820 0.105 0.000 2.498 76 A HA 0.434 4.752 4.320 -0.002 0.000 0.239 76 A C 0.932 178.594 177.584 0.131 0.000 1.068 76 A CA 0.661 52.788 52.037 0.150 0.000 0.766 76 A CB -0.370 18.804 19.000 0.290 0.000 1.003 76 A HN 1.138 nan 8.150 nan 0.000 0.497 77 G N 0.702 109.564 108.800 0.103 0.000 2.603 77 G HA2 0.155 4.113 3.960 -0.002 0.000 0.245 77 G HA3 0.155 4.113 3.960 -0.002 0.000 0.245 77 G C 1.319 176.247 174.900 0.046 0.000 1.195 77 G CA 1.247 46.389 45.100 0.070 0.000 0.953 77 G HN 2.026 nan 8.290 nan 0.000 0.566 78 A N -0.123 122.721 122.820 0.039 0.000 1.892 78 A HA 0.148 4.467 4.320 -0.002 0.000 0.218 78 A C 3.063 180.666 177.584 0.032 0.000 1.188 78 A CA 3.625 55.679 52.037 0.029 0.000 0.631 78 A CB -1.381 17.634 19.000 0.026 0.000 0.822 78 A HN 2.347 nan 8.150 nan 0.000 0.447 79 G N -1.413 107.411 108.800 0.040 0.000 2.446 79 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.217 79 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.217 79 G C 1.594 176.521 174.900 0.044 0.000 1.168 79 G CA 1.722 46.847 45.100 0.041 0.000 0.771 79 G HN 0.448 nan 8.290 nan 0.000 0.551 80 T N 1.090 115.674 114.554 0.050 0.000 2.777 80 T HA -0.065 4.284 4.350 -0.002 0.000 0.266 80 T C 2.022 176.747 174.700 0.042 0.000 1.040 80 T CA 1.415 63.548 62.100 0.056 0.000 1.141 80 T CB -0.282 68.628 68.868 0.070 0.000 0.868 80 T HN 0.254 nan 8.240 nan 0.000 0.444 81 D N 1.673 122.090 120.400 0.029 0.000 2.144 81 D HA -0.047 4.591 4.640 -0.002 0.000 0.199 81 D C 2.326 178.632 176.300 0.010 0.000 0.984 81 D CA 1.213 55.219 54.000 0.011 0.000 0.834 81 D CB -0.409 40.393 40.800 0.004 0.000 0.955 81 D HN 0.435 nan 8.370 nan 0.000 0.465 82 A N 1.204 124.036 122.820 0.020 0.000 1.898 82 A HA 0.040 4.358 4.320 -0.002 0.000 0.216 82 A C 2.357 179.955 177.584 0.024 0.000 1.181 82 A CA 1.972 54.022 52.037 0.021 0.000 0.620 82 A CB -0.625 18.393 19.000 0.030 0.000 0.819 82 A HN 0.238 nan 8.150 nan 0.000 0.442 83 A N 0.064 122.903 122.820 0.032 0.000 1.902 83 A HA -0.058 4.260 4.320 -0.002 0.000 0.217 83 A C 2.102 179.693 177.584 0.011 0.000 1.181 83 A CA 1.489 53.544 52.037 0.031 0.000 0.623 83 A CB -0.528 18.498 19.000 0.044 0.000 0.818 83 A HN 0.462 nan 8.150 nan 0.000 0.443 84 I N 0.026 120.602 120.570 0.010 0.000 2.226 84 I HA -0.207 3.961 4.170 -0.002 0.000 0.245 84 I C 1.640 177.735 176.117 -0.038 0.000 1.100 84 I CA 1.657 62.947 61.300 -0.015 0.000 1.374 84 I CB -0.865 37.124 38.000 -0.018 0.000 1.057 84 I HN 0.274 nan 8.210 nan 0.000 0.413 85 D N 0.753 121.138 120.400 -0.024 0.000 2.178 85 D HA -0.109 4.530 4.640 -0.002 0.000 0.201 85 D C 2.346 178.628 176.300 -0.030 0.000 0.980 85 D CA 1.050 55.032 54.000 -0.030 0.000 0.842 85 D CB -0.020 40.769 40.800 -0.018 0.000 0.948 85 D HN 0.190 nan 8.370 nan 0.000 0.472 86 S N 0.137 115.833 115.700 -0.007 0.000 2.387 86 S HA -0.008 4.460 4.470 -0.002 0.000 0.226 86 S C 2.165 176.797 174.600 0.053 0.000 1.026 86 S CA 0.387 58.598 58.200 0.019 0.000 0.972 86 S CB -0.035 63.182 63.200 0.028 0.000 0.814 86 S HN 0.246 nan 8.310 nan 0.000 0.477 87 L N 1.296 122.534 121.223 0.026 0.000 2.109 87 L HA -0.040 4.299 4.340 -0.002 0.000 0.207 87 L C 2.510 179.384 176.870 0.006 0.000 1.086 87 L CA 0.992 55.875 54.840 0.071 0.000 0.760 87 L CB -0.445 41.616 42.059 0.003 0.000 0.910 87 L HN 0.240 nan 8.230 nan 0.000 0.437 88 K N 0.424 120.766 120.400 -0.097 0.000 2.052 88 K HA -0.213 4.105 4.320 -0.002 0.000 0.215 88 K C -0.493 176.047 176.600 -0.100 0.000 1.053 88 K CA 2.092 58.295 56.287 -0.141 0.000 0.934 88 K CB -0.924 31.523 32.500 -0.088 0.000 0.717 88 K HN 0.227 nan 8.250 nan 0.000 0.450 89 P HA -0.146 nan 4.420 nan 0.000 0.221 89 P C 0.478 177.590 177.300 -0.313 0.000 1.145 89 P CA 1.359 64.278 63.100 -0.303 0.000 0.795 89 P CB -0.081 31.338 31.700 -0.467 0.000 0.775 90 Y N -1.109 119.183 120.300 -0.014 0.000 2.500 90 Y HA 0.164 4.713 4.550 -0.003 0.000 0.270 90 Y C 1.623 177.515 175.900 -0.013 0.000 1.134 90 Y CA -0.305 57.782 58.100 -0.020 0.000 1.293 90 Y CB -0.711 37.721 38.460 -0.046 0.000 1.063 90 Y HN -0.146 nan 8.280 nan 0.000 0.534 91 L N 0.452 121.740 121.223 0.109 0.000 2.466 91 L HA 0.174 4.512 4.340 -0.002 0.000 0.257 91 L C -0.139 176.848 176.870 0.195 0.000 1.189 91 L CA -0.338 54.563 54.840 0.102 0.000 0.813 91 L CB 0.412 42.443 42.059 -0.048 0.000 1.118 91 L HN 0.005 nan 8.230 nan 0.000 0.471 92 D N 0.503 121.025 120.400 0.203 0.000 2.228 92 D HA 0.236 4.874 4.640 -0.002 0.000 0.247 92 D C -0.339 176.114 176.300 0.255 0.000 0.995 92 D CA -0.632 53.475 54.000 0.179 0.000 0.903 92 D CB 1.399 42.256 40.800 0.094 0.000 1.205 92 D HN 0.171 nan 8.370 nan 0.000 0.459 93 K N 0.250 120.702 120.400 0.086 0.000 2.485 93 K HA 0.288 4.607 4.320 -0.002 0.000 0.277 93 K C 1.212 177.831 176.600 0.031 0.000 0.990 93 K CA 0.358 56.604 56.287 -0.067 0.000 0.994 93 K CB 0.355 32.782 32.500 -0.121 0.000 0.906 93 K HN 0.786 nan 8.250 nan 0.000 0.488 94 G N 2.043 110.868 108.800 0.042 0.000 2.234 94 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.235 94 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.235 94 G C -0.063 174.924 174.900 0.143 0.000 0.997 94 G CA 0.029 45.173 45.100 0.074 0.000 0.623 94 G HN 0.593 nan 8.290 nan 0.000 0.514 95 D N 0.394 120.940 120.400 0.244 0.000 2.400 95 D HA 0.458 5.097 4.640 -0.002 0.000 0.238 95 D C 0.811 177.226 176.300 0.191 0.000 1.157 95 D CA 0.375 54.486 54.000 0.184 0.000 0.889 95 D CB 0.727 41.619 40.800 0.154 0.000 1.199 95 D HN 0.361 nan 8.370 nan 0.000 0.436 96 I N 1.965 122.590 120.570 0.092 0.000 2.362 96 I HA 0.302 4.471 4.170 -0.002 0.000 0.289 96 I C -0.126 176.024 176.117 0.056 0.000 0.994 96 I CA -0.474 60.874 61.300 0.079 0.000 1.158 96 I CB 1.114 39.130 38.000 0.026 0.000 1.315 96 I HN 0.042 nan 8.210 nan 0.000 0.451 97 I N 7.370 128.005 120.570 0.108 0.000 2.362 97 I HA 0.434 4.603 4.170 -0.002 0.000 0.289 97 I C -0.487 175.667 176.117 0.061 0.000 0.994 97 I CA -0.458 60.915 61.300 0.121 0.000 1.158 97 I CB 1.534 39.663 38.000 0.215 0.000 1.315 97 I HN 0.393 nan 8.210 nan 0.000 0.451 98 I N 5.171 125.740 120.570 -0.003 0.000 2.354 98 I HA 0.203 4.372 4.170 -0.002 0.000 0.286 98 I C -0.559 175.542 176.117 -0.027 0.000 1.007 98 I CA -0.462 60.770 61.300 -0.114 0.000 1.167 98 I CB 1.475 39.420 38.000 -0.092 0.000 1.320 98 I HN 0.486 nan 8.210 nan 0.000 0.458 99 D N 5.322 125.699 120.400 -0.039 0.000 2.380 99 D HA 0.249 4.888 4.640 -0.002 0.000 0.230 99 D C 0.955 177.348 176.300 0.155 0.000 1.154 99 D CA -0.310 53.786 54.000 0.161 0.000 0.859 99 D CB 1.530 42.563 40.800 0.388 0.000 1.045 99 D HN 0.675 nan 8.370 nan 0.000 0.495 100 G N 2.632 111.505 108.800 0.122 0.000 3.189 100 G HA2 0.284 4.242 3.960 -0.002 0.000 0.225 100 G HA3 0.284 4.242 3.960 -0.002 0.000 0.225 100 G C 0.764 175.767 174.900 0.171 0.000 1.159 100 G CA -0.068 45.104 45.100 0.121 0.000 0.763 100 G HN 0.544 nan 8.290 nan 0.000 0.549 101 G N 0.011 108.921 108.800 0.184 0.000 2.616 101 G HA2 0.279 4.238 3.960 -0.002 0.000 0.268 101 G HA3 0.279 4.238 3.960 -0.002 0.000 0.268 101 G C -0.054 174.906 174.900 0.101 0.000 1.213 101 G CA -0.696 44.475 45.100 0.119 0.000 0.926 101 G HN 0.079 nan 8.290 nan 0.000 0.523 102 N N 0.686 119.437 118.700 0.085 0.000 3.178 102 N HA 0.147 4.885 4.740 -0.002 0.000 0.300 102 N C 0.064 175.673 175.510 0.165 0.000 1.242 102 N CA 0.173 53.290 53.050 0.112 0.000 1.192 102 N CB 0.225 38.776 38.487 0.107 0.000 1.463 102 N HN 0.239 nan 8.380 nan 0.000 0.539 103 T N 1.117 115.569 114.554 -0.171 0.000 2.897 103 T HA 0.119 4.467 4.350 -0.002 0.000 0.294 103 T C 0.299 174.939 174.700 -0.101 0.000 1.004 103 T CA -0.346 61.654 62.100 -0.167 0.000 1.106 103 T CB 0.457 69.070 68.868 -0.426 0.000 0.949 103 T HN 0.179 nan 8.240 nan 0.000 0.520 104 F N 5.138 124.853 119.950 -0.391 0.000 2.578 104 F HA 0.187 4.712 4.527 -0.002 0.000 0.376 104 F C 1.094 176.718 175.800 -0.293 0.000 1.085 104 F CA -1.741 55.831 58.000 -0.713 0.000 1.260 104 F CB 0.042 38.277 39.000 -1.275 0.000 1.095 104 F HN 0.658 nan 8.300 nan 0.000 0.573 105 F N 2.631 122.091 119.950 -0.817 0.000 2.202 105 F HA -0.187 4.338 4.527 -0.003 0.000 0.301 105 F C 1.731 177.225 175.800 -0.510 0.000 1.082 105 F CA 1.233 58.942 58.000 -0.484 0.000 1.313 105 F CB -0.814 38.051 39.000 -0.226 0.000 1.024 105 F HN 0.496 nan 8.300 nan 0.000 0.495 106 Q N 0.965 119.671 119.800 -1.824 0.000 2.167 106 Q HA -0.152 4.186 4.340 -0.002 0.000 0.202 106 Q C 1.636 177.382 176.000 -0.424 0.000 0.970 106 Q CA 1.584 56.761 55.803 -1.043 0.000 0.855 106 Q CB -0.585 27.624 28.738 -0.882 0.000 0.911 106 Q HN 0.519 nan 8.270 nan 0.000 0.438 107 D N -0.008 120.212 120.400 -0.300 0.000 2.144 107 D HA -0.091 4.548 4.640 -0.002 0.000 0.199 107 D C 1.739 178.004 176.300 -0.058 0.000 0.984 107 D CA 1.292 55.225 54.000 -0.112 0.000 0.834 107 D CB -0.188 40.581 40.800 -0.052 0.000 0.955 107 D HN 0.182 nan 8.370 nan 0.000 0.465 108 T N 0.706 115.260 114.554 0.000 0.000 2.821 108 T HA -0.011 4.338 4.350 -0.002 0.000 0.267 108 T C 2.172 176.956 174.700 0.140 0.000 1.046 108 T CA 0.367 62.584 62.100 0.195 0.000 1.139 108 T CB -0.071 69.037 68.868 0.400 0.000 0.871 108 T HN 0.155 nan 8.240 nan 0.000 0.454 109 I N 0.767 121.367 120.570 0.051 0.000 2.226 109 I HA -0.164 4.005 4.170 -0.002 0.000 0.245 109 I C 2.819 178.945 176.117 0.014 0.000 1.100 109 I CA 1.233 62.573 61.300 0.068 0.000 1.374 109 I CB -0.324 37.692 38.000 0.028 0.000 1.057 109 I HN 0.132 nan 8.210 nan 0.000 0.413 110 R N 1.255 121.730 120.500 -0.042 0.000 2.066 110 R HA -0.207 4.132 4.340 -0.002 0.000 0.232 110 R C 2.516 178.763 176.300 -0.088 0.000 1.131 110 R CA 1.655 57.723 56.100 -0.054 0.000 0.955 110 R CB -0.234 30.028 30.300 -0.064 0.000 0.851 110 R HN 0.214 nan 8.270 nan 0.000 0.432 111 R N 0.529 120.944 120.500 -0.143 0.000 2.081 111 R HA -0.133 4.206 4.340 -0.002 0.000 0.235 111 R C 2.172 178.208 176.300 -0.440 0.000 1.131 111 R CA 1.920 57.829 56.100 -0.318 0.000 0.960 111 R CB -0.512 29.528 30.300 -0.434 0.000 0.856 111 R HN 0.377 nan 8.270 nan 0.000 0.436 112 N N 0.474 119.018 118.700 -0.260 0.000 2.166 112 N HA -0.240 4.498 4.740 -0.002 0.000 0.186 112 N C 1.980 177.490 175.510 -0.001 0.000 1.019 112 N CA 1.181 54.212 53.050 -0.032 0.000 0.856 112 N CB -0.050 38.596 38.487 0.266 0.000 0.993 112 N HN 0.274 nan 8.380 nan 0.000 0.426 113 R N 0.839 121.334 120.500 -0.008 0.000 2.066 113 R HA -0.080 4.259 4.340 -0.002 0.000 0.232 113 R C 1.877 178.168 176.300 -0.015 0.000 1.131 113 R CA 1.441 57.546 56.100 0.008 0.000 0.955 113 R CB -0.002 30.302 30.300 0.007 0.000 0.851 113 R HN 0.343 nan 8.270 nan 0.000 0.432 114 E N 0.433 120.603 120.200 -0.049 0.000 2.028 114 E HA -0.186 4.163 4.350 -0.002 0.000 0.191 114 E C 2.122 178.716 176.600 -0.011 0.000 0.988 114 E CA 1.398 57.775 56.400 -0.037 0.000 0.799 114 E CB -0.100 29.567 29.700 -0.055 0.000 0.755 114 E HN 0.346 nan 8.360 nan 0.000 0.447 115 L N 0.781 121.982 121.223 -0.038 0.000 2.141 115 L HA -0.128 4.210 4.340 -0.002 0.000 0.209 115 L C 2.525 179.469 176.870 0.123 0.000 1.094 115 L CA 0.629 55.530 54.840 0.102 0.000 0.763 115 L CB -0.225 41.837 42.059 0.004 0.000 0.908 115 L HN 0.052 nan 8.230 nan 0.000 0.437 116 S N 0.094 115.836 115.700 0.070 0.000 2.368 116 S HA -0.139 4.330 4.470 -0.002 0.000 0.224 116 S C 2.200 176.798 174.600 -0.003 0.000 1.029 116 S CA 1.183 59.422 58.200 0.066 0.000 0.988 116 S CB -0.223 63.027 63.200 0.083 0.000 0.838 116 S HN 0.493 nan 8.310 nan 0.000 0.462 117 A N 1.347 124.161 122.820 -0.011 0.000 1.972 117 A HA -0.089 4.230 4.320 -0.002 0.000 0.219 117 A C 1.818 179.352 177.584 -0.083 0.000 1.169 117 A CA 1.176 53.192 52.037 -0.035 0.000 0.635 117 A CB -0.385 18.602 19.000 -0.022 0.000 0.810 117 A HN 0.536 nan 8.150 nan 0.000 0.446 118 E N -1.601 118.534 120.200 -0.107 0.000 2.502 118 E HA 0.246 4.595 4.350 -0.002 0.000 0.194 118 E C 1.055 177.325 176.600 -0.551 0.000 1.062 118 E CA 0.293 56.554 56.400 -0.231 0.000 0.867 118 E CB -0.076 29.578 29.700 -0.076 0.000 0.888 118 E HN 0.738 nan 8.360 nan 0.000 0.510 119 G N 0.676 109.224 108.800 -0.420 0.000 2.141 119 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.231 119 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.231 119 G C -0.070 174.547 174.900 -0.473 0.000 0.984 119 G CA -0.305 44.539 45.100 -0.427 0.000 0.660 119 G HN 0.187 nan 8.290 nan 0.000 0.525 120 F N 0.498 120.469 119.950 0.034 0.000 2.403 120 F HA 0.543 5.068 4.527 -0.002 0.000 0.326 120 F C 0.739 176.593 175.800 0.089 0.000 1.081 120 F CA -1.178 56.856 58.000 0.058 0.000 1.041 120 F CB 0.911 39.951 39.000 0.067 0.000 1.234 120 F HN -0.147 nan 8.300 nan 0.000 0.503 121 N N 1.938 120.816 118.700 0.296 0.000 2.439 121 N HA 0.206 4.944 4.740 -0.002 0.000 0.249 121 N C -1.462 174.210 175.510 0.270 0.000 1.003 121 N CA -0.139 53.038 53.050 0.212 0.000 0.942 121 N CB 1.234 39.796 38.487 0.125 0.000 1.115 121 N HN 0.402 nan 8.380 nan 0.000 0.505 122 F N 3.827 123.840 119.950 0.105 0.000 2.508 122 F HA 0.576 5.102 4.527 -0.003 0.000 0.325 122 F C -0.897 174.945 175.800 0.072 0.000 1.090 122 F CA -0.978 57.075 58.000 0.088 0.000 0.945 122 F CB 0.997 40.056 39.000 0.099 0.000 1.156 122 F HN 0.208 nan 8.300 nan 0.000 0.463 123 I N 4.561 124.585 120.570 -0.910 0.000 2.478 123 I HA 0.320 4.488 4.170 -0.002 0.000 0.287 123 I C -0.043 175.389 176.117 -1.142 0.000 1.042 123 I CA -0.524 60.323 61.300 -0.755 0.000 1.067 123 I CB 1.299 39.111 38.000 -0.314 0.000 1.233 123 I HN 0.761 nan 8.210 nan 0.000 0.431 124 G N 3.546 111.808 108.800 -0.897 0.000 2.329 124 G HA2 0.492 4.450 3.960 -0.002 0.000 0.309 124 G HA3 0.492 4.450 3.960 -0.002 0.000 0.309 124 G C -0.468 173.933 174.900 -0.832 0.000 1.110 124 G CA -0.203 44.499 45.100 -0.664 0.000 0.923 124 G HN 0.499 nan 8.290 nan 0.000 0.430 125 T N 1.144 115.267 114.554 -0.718 0.000 2.861 125 T HA 0.667 5.015 4.350 -0.002 0.000 0.287 125 T C 0.617 175.173 174.700 -0.239 0.000 1.003 125 T CA -0.052 61.777 62.100 -0.452 0.000 0.977 125 T CB 1.253 69.998 68.868 -0.205 0.000 0.996 125 T HN 0.689 nan 8.240 nan 0.000 0.448 126 G N 1.959 110.686 108.800 -0.123 0.000 2.503 126 G HA2 0.558 4.517 3.960 -0.002 0.000 0.257 126 G HA3 0.558 4.517 3.960 -0.002 0.000 0.257 126 G C -0.984 173.922 174.900 0.010 0.000 1.214 126 G CA -0.301 44.833 45.100 0.056 0.000 0.839 126 G HN 0.767 nan 8.290 nan 0.000 0.559 127 V N 0.549 120.473 119.914 0.017 0.000 2.623 127 V HA 0.626 4.745 4.120 -0.002 0.000 0.304 127 V C -0.173 175.885 176.094 -0.061 0.000 1.054 127 V CA -0.739 61.552 62.300 -0.015 0.000 0.882 127 V CB 1.704 33.528 31.823 0.002 0.000 1.002 127 V HN 0.848 nan 8.190 nan 0.000 0.424 128 S N 2.601 118.234 115.700 -0.111 0.000 2.538 128 S HA 0.834 5.302 4.470 -0.002 0.000 0.288 128 S C 0.403 174.914 174.600 -0.149 0.000 1.108 128 S CA 0.484 58.557 58.200 -0.211 0.000 0.971 128 S CB 1.748 64.623 63.200 -0.543 0.000 1.041 128 S HN 1.512 nan 8.310 nan 0.000 0.483 129 G N 1.885 110.611 108.800 -0.123 0.000 4.106 129 G HA2 0.393 4.351 3.960 -0.002 0.000 0.220 129 G HA3 0.393 4.351 3.960 -0.002 0.000 0.220 129 G C 0.912 175.754 174.900 -0.095 0.000 0.853 129 G CA 0.401 45.426 45.100 -0.124 0.000 0.920 129 G HN 1.843 nan 8.290 nan 0.000 0.715 130 G N 0.478 109.253 108.800 -0.040 0.000 2.752 130 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.234 130 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.234 130 G C 0.704 175.600 174.900 -0.007 0.000 1.367 130 G CA 0.873 45.971 45.100 -0.003 0.000 0.879 130 G HN 1.091 nan 8.290 nan 0.000 0.563 131 E N -0.438 119.769 120.200 0.011 0.000 2.058 131 E HA -0.207 4.141 4.350 -0.002 0.000 0.194 131 E C 2.138 178.741 176.600 0.004 0.000 0.997 131 E CA 1.886 58.292 56.400 0.009 0.000 0.801 131 E CB -0.192 29.518 29.700 0.017 0.000 0.746 131 E HN 0.655 nan 8.360 nan 0.000 0.450 132 E N -0.622 119.581 120.200 0.006 0.000 2.072 132 E HA -0.122 4.227 4.350 -0.002 0.000 0.191 132 E C 2.054 178.640 176.600 -0.022 0.000 0.985 132 E CA 1.059 57.459 56.400 0.001 0.000 0.801 132 E CB -0.298 29.414 29.700 0.019 0.000 0.750 132 E HN 0.401 nan 8.360 nan 0.000 0.452 133 G N 0.674 109.441 108.800 -0.056 0.000 2.408 133 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.217 133 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.217 133 G C 1.645 176.524 174.900 -0.034 0.000 1.150 133 G CA 0.835 45.896 45.100 -0.065 0.000 0.776 133 G HN 0.399 nan 8.290 nan 0.000 0.542 134 A N 0.425 123.230 122.820 -0.025 0.000 1.908 134 A HA 0.017 4.335 4.320 -0.002 0.000 0.218 134 A C 2.352 179.934 177.584 -0.002 0.000 1.181 134 A CA 1.768 53.798 52.037 -0.012 0.000 0.627 134 A CB -0.411 18.586 19.000 -0.006 0.000 0.818 134 A HN 0.462 nan 8.150 nan 0.000 0.445 135 L N -1.000 120.223 121.223 0.000 0.000 2.044 135 L HA -0.033 4.306 4.340 -0.002 0.000 0.205 135 L C 1.907 178.784 176.870 0.011 0.000 1.075 135 L CA 2.045 56.890 54.840 0.009 0.000 0.747 135 L CB -0.247 41.819 42.059 0.011 0.000 0.903 135 L HN 0.137 nan 8.230 nan 0.000 0.435 136 K N -0.285 120.119 120.400 0.006 0.000 2.323 136 K HA 0.431 4.750 4.320 -0.002 0.000 0.197 136 K C 0.443 177.049 176.600 0.010 0.000 1.043 136 K CA 0.772 57.066 56.287 0.010 0.000 0.997 136 K CB 0.358 32.863 32.500 0.008 0.000 0.807 136 K HN 0.368 nan 8.250 nan 0.000 0.497 137 G N 3.275 112.076 108.800 0.001 0.000 1.968 137 G HA2 0.051 4.010 3.960 -0.002 0.000 0.183 137 G HA3 0.051 4.010 3.960 -0.002 0.000 0.183 137 G C -3.356 171.539 174.900 -0.008 0.000 1.665 137 G CA -0.786 44.316 45.100 0.004 0.000 1.015 137 G HN -0.219 nan 8.290 nan 0.000 0.624 138 P HA 0.632 nan 4.420 nan 0.000 0.286 138 P C -0.022 177.279 177.300 0.003 0.000 1.292 138 P CA -0.439 62.648 63.100 -0.021 0.000 0.842 138 P CB 1.760 33.443 31.700 -0.027 0.000 1.207 139 S N 0.008 115.712 115.700 0.006 0.000 2.545 139 S HA 0.445 4.913 4.470 -0.002 0.000 0.275 139 S C 0.327 174.946 174.600 0.033 0.000 1.299 139 S CA -0.329 57.906 58.200 0.059 0.000 1.048 139 S CB -0.369 62.923 63.200 0.153 0.000 0.938 139 S HN 0.224 nan 8.310 nan 0.000 0.496 140 I N 3.857 124.448 120.570 0.035 0.000 2.498 140 I HA 0.388 4.556 4.170 -0.002 0.000 0.290 140 I C -0.237 175.881 176.117 0.001 0.000 1.032 140 I CA -0.491 60.816 61.300 0.012 0.000 1.073 140 I CB 1.656 39.663 38.000 0.011 0.000 1.251 140 I HN 0.538 nan 8.210 nan 0.000 0.426 141 M N 6.349 125.930 119.600 -0.032 0.000 1.998 141 M HA 0.512 4.991 4.480 -0.002 0.000 0.289 141 M C -3.075 173.125 176.300 -0.166 0.000 0.886 141 M CA -1.551 53.694 55.300 -0.092 0.000 0.853 141 M CB 1.264 33.835 32.600 -0.049 0.000 1.462 141 M HN 0.070 nan 8.290 nan 0.000 0.375 142 P HA 0.556 nan 4.420 nan 0.000 0.290 142 P C -0.362 176.767 177.300 -0.285 0.000 1.276 142 P CA 0.282 63.284 63.100 -0.164 0.000 0.808 142 P CB 2.023 33.761 31.700 0.064 0.000 0.966 143 G N 0.607 109.216 108.800 -0.320 0.000 2.569 143 G HA2 0.791 4.749 3.960 -0.002 0.000 0.300 143 G HA3 0.791 4.749 3.960 -0.002 0.000 0.300 143 G C -0.575 174.242 174.900 -0.138 0.000 1.269 143 G CA -0.763 44.126 45.100 -0.351 0.000 0.959 143 G HN 0.783 nan 8.290 nan 0.000 0.478 144 G N -0.870 107.934 108.800 0.006 0.000 2.340 144 G HA2 0.337 4.295 3.960 -0.002 0.000 0.282 144 G HA3 0.337 4.295 3.960 -0.002 0.000 0.282 144 G C -1.037 174.013 174.900 0.250 0.000 1.312 144 G CA -0.895 44.284 45.100 0.133 0.000 0.942 144 G HN 0.758 nan 8.290 nan 0.000 0.495 145 Q N -0.212 119.707 119.800 0.199 0.000 2.364 145 Q HA 0.438 4.776 4.340 -0.002 0.000 0.267 145 Q C 1.458 177.517 176.000 0.099 0.000 0.999 145 Q CA 0.105 56.001 55.803 0.155 0.000 0.886 145 Q CB 1.328 30.131 28.738 0.109 0.000 1.243 145 Q HN 0.601 nan 8.270 nan 0.000 0.415 146 K N 1.971 122.326 120.400 -0.075 0.000 2.103 146 K HA -0.212 4.107 4.320 -0.002 0.000 0.207 146 K C 0.865 177.395 176.600 -0.118 0.000 1.048 146 K CA 1.742 57.805 56.287 -0.373 0.000 0.930 146 K CB 0.207 32.410 32.500 -0.494 0.000 0.716 146 K HN 0.610 nan 8.250 nan 0.000 0.444 147 E N -0.162 120.009 120.200 -0.048 0.000 2.077 147 E HA -0.119 4.230 4.350 -0.002 0.000 0.193 147 E C 1.922 178.522 176.600 0.001 0.000 0.989 147 E CA 1.410 57.798 56.400 -0.020 0.000 0.800 147 E CB -0.396 29.301 29.700 -0.005 0.000 0.746 147 E HN 0.402 nan 8.360 nan 0.000 0.452 148 A N 0.338 123.180 122.820 0.036 0.000 1.930 148 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 148 A C 2.128 179.728 177.584 0.027 0.000 1.175 148 A CA 1.408 53.470 52.037 0.043 0.000 0.627 148 A CB -0.837 18.212 19.000 0.081 0.000 0.815 148 A HN 0.411 nan 8.150 nan 0.000 0.443 149 Y N 1.002 121.276 120.300 -0.042 0.000 2.165 149 Y HA -0.197 4.351 4.550 -0.002 0.000 0.286 149 Y C 2.176 178.040 175.900 -0.059 0.000 1.155 149 Y CA 2.141 60.220 58.100 -0.036 0.000 1.164 149 Y CB -0.084 38.363 38.460 -0.021 0.000 0.978 149 Y HN 0.321 nan 8.280 nan 0.000 0.513 150 E N 0.476 120.587 120.200 -0.148 0.000 2.204 150 E HA -0.167 4.182 4.350 -0.002 0.000 0.195 150 E C 2.268 178.746 176.600 -0.202 0.000 0.990 150 E CA 1.199 57.473 56.400 -0.210 0.000 0.821 150 E CB -0.416 29.241 29.700 -0.072 0.000 0.750 150 E HN 0.579 nan 8.360 nan 0.000 0.477 151 L N 0.424 121.561 121.223 -0.144 0.000 2.141 151 L HA -0.104 4.234 4.340 -0.002 0.000 0.209 151 L C 2.277 179.062 176.870 -0.141 0.000 1.094 151 L CA 0.931 55.707 54.840 -0.107 0.000 0.763 151 L CB -0.251 41.772 42.059 -0.060 0.000 0.908 151 L HN 0.056 nan 8.230 nan 0.000 0.437 152 V N -5.238 114.548 119.914 -0.214 0.000 3.578 152 V HA 0.347 4.465 4.120 -0.002 0.000 0.290 152 V C 2.213 178.130 176.094 -0.295 0.000 1.376 152 V CA 0.537 62.710 62.300 -0.211 0.000 1.083 152 V CB -0.002 31.715 31.823 -0.176 0.000 0.911 152 V HN 0.152 nan 8.190 nan 0.000 0.433 153 A N 1.554 124.089 122.820 -0.476 0.000 1.908 153 A HA -0.006 4.313 4.320 -0.002 0.000 0.218 153 A C 0.588 178.051 177.584 -0.202 0.000 1.181 153 A CA 2.317 54.054 52.037 -0.500 0.000 0.627 153 A CB -1.771 16.851 19.000 -0.630 0.000 0.818 153 A HN 0.612 nan 8.150 nan 0.000 0.445 154 P HA -0.132 nan 4.420 nan 0.000 0.215 154 P C 1.669 178.969 177.300 0.000 0.000 1.157 154 P CA 0.963 64.037 63.100 -0.043 0.000 0.868 154 P CB -0.050 31.640 31.700 -0.017 0.000 0.788 155 I N -1.209 119.345 120.570 -0.026 0.000 2.252 155 I HA -0.184 3.985 4.170 -0.002 0.000 0.245 155 I C 1.887 177.975 176.117 -0.049 0.000 1.102 155 I CA 1.238 62.518 61.300 -0.033 0.000 1.385 155 I CB -0.250 37.627 38.000 -0.205 0.000 1.064 155 I HN -0.164 nan 8.210 nan 0.000 0.414 156 L N 0.087 121.264 121.223 -0.077 0.000 2.083 156 L HA -0.204 4.134 4.340 -0.002 0.000 0.209 156 L C 2.458 179.325 176.870 -0.006 0.000 1.083 156 L CA 1.636 56.447 54.840 -0.048 0.000 0.752 156 L CB -1.045 40.983 42.059 -0.052 0.000 0.899 156 L HN 0.257 nan 8.230 nan 0.000 0.433 157 T N -0.759 113.794 114.554 -0.002 0.000 2.777 157 T HA -0.130 4.219 4.350 -0.002 0.000 0.266 157 T C 1.960 176.682 174.700 0.036 0.000 1.040 157 T CA 0.865 62.979 62.100 0.023 0.000 1.141 157 T CB -0.029 68.851 68.868 0.019 0.000 0.868 157 T HN 0.187 nan 8.240 nan 0.000 0.444 158 K N 1.210 121.642 120.400 0.054 0.000 2.103 158 K HA -0.043 4.275 4.320 -0.002 0.000 0.207 158 K C 2.220 178.866 176.600 0.076 0.000 1.048 158 K CA 1.173 57.512 56.287 0.086 0.000 0.930 158 K CB -0.364 32.246 32.500 0.184 0.000 0.716 158 K HN 0.580 nan 8.250 nan 0.000 0.444 159 I N -2.532 118.070 120.570 0.054 0.000 3.783 159 I HA 0.187 4.356 4.170 -0.002 0.000 0.310 159 I C 0.872 177.004 176.117 0.026 0.000 1.274 159 I CA -0.311 61.013 61.300 0.039 0.000 1.294 159 I CB 0.052 38.061 38.000 0.016 0.000 1.051 159 I HN -0.241 nan 8.210 nan 0.000 0.435 160 A N 1.971 124.806 122.820 0.025 0.000 2.366 160 A HA 0.698 5.017 4.320 -0.002 0.000 0.249 160 A C 0.814 178.414 177.584 0.027 0.000 1.084 160 A CA 0.114 52.165 52.037 0.024 0.000 0.794 160 A CB 0.103 19.120 19.000 0.030 0.000 1.034 160 A HN 0.507 nan 8.150 nan 0.000 0.491 161 A N 0.330 123.165 122.820 0.025 0.000 2.409 161 A HA 0.501 4.819 4.320 -0.002 0.000 0.246 161 A C -0.009 177.597 177.584 0.035 0.000 1.099 161 A CA 0.104 52.157 52.037 0.028 0.000 0.789 161 A CB -0.047 18.970 19.000 0.028 0.000 1.053 161 A HN 1.323 nan 8.150 nan 0.000 0.503 162 V N 0.148 120.083 119.914 0.036 0.000 2.709 162 V HA 0.608 4.726 4.120 -0.002 0.000 0.308 162 V C 0.617 176.737 176.094 0.043 0.000 1.062 162 V CA -0.310 62.013 62.300 0.038 0.000 0.901 162 V CB 1.256 33.098 31.823 0.032 0.000 1.003 162 V HN 1.333 nan 8.190 nan 0.000 0.425 163 A N 2.628 125.476 122.820 0.046 0.000 2.296 163 A HA 0.444 4.763 4.320 -0.002 0.000 0.264 163 A C 1.151 178.761 177.584 0.043 0.000 1.097 163 A CA -0.185 51.883 52.037 0.051 0.000 0.811 163 A CB 0.173 19.205 19.000 0.053 0.000 1.072 163 A HN 0.883 nan 8.150 nan 0.000 0.495 164 E N 0.485 120.711 120.200 0.045 0.000 2.204 164 E HA -0.193 4.155 4.350 -0.002 0.000 0.195 164 E C 0.651 177.269 176.600 0.030 0.000 0.990 164 E CA 1.504 57.927 56.400 0.037 0.000 0.821 164 E CB -0.227 29.496 29.700 0.038 0.000 0.750 164 E HN 0.821 nan 8.360 nan 0.000 0.477 165 D N -0.536 119.881 120.400 0.028 0.000 2.336 165 D HA 0.034 4.673 4.640 -0.002 0.000 0.229 165 D C 1.307 177.620 176.300 0.022 0.000 1.061 165 D CA 0.740 54.754 54.000 0.022 0.000 0.875 165 D CB 0.035 40.847 40.800 0.020 0.000 0.904 165 D HN 0.201 nan 8.370 nan 0.000 0.525 166 G N -0.184 108.631 108.800 0.025 0.000 2.199 166 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.254 166 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.254 166 G C -0.064 174.851 174.900 0.024 0.000 0.982 166 G CA -0.005 45.109 45.100 0.023 0.000 0.632 166 G HN 0.456 nan 8.290 nan 0.000 0.529 167 E N 1.533 121.748 120.200 0.026 0.000 2.289 167 E HA 0.359 4.707 4.350 -0.002 0.000 0.278 167 E C -2.451 174.168 176.600 0.031 0.000 1.032 167 E CA -1.808 54.608 56.400 0.026 0.000 0.854 167 E CB 1.106 30.820 29.700 0.023 0.000 1.046 167 E HN 0.145 nan 8.360 nan 0.000 0.409 168 P HA -0.019 nan 4.420 nan 0.000 0.268 168 P C -0.451 176.871 177.300 0.037 0.000 1.205 168 P CA -0.119 63.003 63.100 0.036 0.000 0.771 168 P CB 0.489 32.213 31.700 0.040 0.000 0.858 169 C N 3.822 123.147 119.300 0.042 0.000 2.882 169 C HA 0.355 4.814 4.460 -0.002 0.000 0.492 169 C C 0.582 175.595 174.990 0.038 0.000 1.279 169 C CA 0.020 59.065 59.018 0.045 0.000 1.551 169 C CB -1.816 25.965 27.740 0.068 0.000 2.037 169 C HN 0.345 nan 8.230 nan 0.000 0.625 170 V N 0.240 120.176 119.914 0.036 0.000 2.932 170 V HA 0.853 4.972 4.120 -0.002 0.000 0.307 170 V C -0.691 175.438 176.094 0.058 0.000 1.147 170 V CA 0.245 62.574 62.300 0.049 0.000 0.951 170 V CB 2.609 34.479 31.823 0.079 0.000 1.031 170 V HN 0.392 nan 8.190 nan 0.000 0.426 171 T N 4.082 118.651 114.554 0.026 0.000 2.830 171 T HA 0.378 4.727 4.350 -0.002 0.000 0.322 171 T C -1.915 172.656 174.700 -0.215 0.000 1.501 171 T CA -0.337 61.745 62.100 -0.029 0.000 1.036 171 T CB 1.240 70.059 68.868 -0.082 0.000 1.379 171 T HN 0.961 nan 8.240 nan 0.000 0.493 172 Y N 4.989 124.882 120.300 -0.680 0.000 2.569 172 Y HA 0.280 4.828 4.550 -0.002 0.000 0.332 172 Y C 1.025 176.638 175.900 -0.479 0.000 1.120 172 Y CA -0.485 57.058 58.100 -0.928 0.000 1.416 172 Y CB 0.130 37.934 38.460 -1.093 0.000 1.210 172 Y HN 0.549 nan 8.280 nan 0.000 0.528 173 I N 4.449 124.489 120.570 -0.883 0.000 2.429 173 I HA 0.192 4.360 4.170 -0.002 0.000 0.247 173 I C 1.314 176.887 176.117 -0.907 0.000 1.099 173 I CA 1.519 62.382 61.300 -0.729 0.000 1.422 173 I CB -1.139 36.516 38.000 -0.576 0.000 1.112 173 I HN 0.796 nan 8.210 nan 0.000 0.430 174 G N -0.632 107.364 108.800 -1.341 0.000 2.327 174 G HA2 0.472 4.430 3.960 -0.002 0.000 0.291 174 G HA3 0.472 4.430 3.960 -0.002 0.000 0.291 174 G C -1.274 173.234 174.900 -0.652 0.000 1.290 174 G CA -0.221 44.326 45.100 -0.923 0.000 0.857 174 G HN 0.328 nan 8.290 nan 0.000 0.520 175 A N -0.338 122.381 122.820 -0.168 0.000 2.366 175 A HA 0.606 4.925 4.320 -0.002 0.000 0.249 175 A C 1.253 178.848 177.584 0.019 0.000 1.084 175 A CA 1.422 53.499 52.037 0.066 0.000 0.794 175 A CB -0.505 18.644 19.000 0.248 0.000 1.034 175 A HN 2.429 nan 8.150 nan 0.000 0.491 176 D N 0.057 120.536 120.400 0.131 0.000 4.078 176 D HA -0.311 4.327 4.640 -0.002 0.000 0.196 176 D C 1.036 177.386 176.300 0.082 0.000 0.717 176 D CA 2.185 56.292 54.000 0.179 0.000 0.950 176 D CB -1.331 39.634 40.800 0.275 0.000 0.423 176 D HN 1.022 nan 8.370 nan 0.000 0.373 177 G N -0.680 108.224 108.800 0.172 0.000 3.181 177 G HA2 0.405 4.363 3.960 -0.002 0.000 0.219 177 G HA3 0.405 4.363 3.960 -0.002 0.000 0.219 177 G C 1.311 176.004 174.900 -0.345 0.000 1.182 177 G CA 0.799 45.964 45.100 0.108 0.000 0.791 177 G HN 0.787 nan 8.290 nan 0.000 0.537 178 A N 0.906 123.120 122.820 -1.009 0.000 1.902 178 A HA 0.112 4.431 4.320 -0.002 0.000 0.217 178 A C 2.609 179.710 177.584 -0.806 0.000 1.181 178 A CA 2.016 53.009 52.037 -1.740 0.000 0.623 178 A CB -0.776 17.134 19.000 -1.818 0.000 0.818 178 A HN 0.438 nan 8.150 nan 0.000 0.443 179 G N -1.464 107.002 108.800 -0.556 0.000 2.421 179 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.216 179 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.216 179 G C 1.516 176.287 174.900 -0.216 0.000 1.171 179 G CA 1.107 45.974 45.100 -0.388 0.000 0.775 179 G HN 0.629 nan 8.290 nan 0.000 0.543 180 H N -1.366 117.631 119.070 -0.122 0.000 2.457 180 H HA -0.016 4.538 4.556 -0.002 0.000 0.294 180 H C 2.030 177.345 175.328 -0.022 0.000 1.064 180 H CA 0.938 56.977 56.048 -0.015 0.000 1.330 180 H CB -0.243 29.552 29.762 0.054 0.000 1.395 180 H HN 0.513 nan 8.280 nan 0.000 0.541 181 Y N 0.873 121.101 120.300 -0.119 0.000 2.200 181 Y HA -0.181 4.368 4.550 -0.002 0.000 0.290 181 Y C 2.454 178.269 175.900 -0.140 0.000 1.137 181 Y CA 0.963 58.921 58.100 -0.236 0.000 1.163 181 Y CB -0.201 37.938 38.460 -0.535 0.000 0.988 181 Y HN -0.122 nan 8.280 nan 0.000 0.518 182 V N 0.670 120.591 119.914 0.012 0.000 2.407 182 V HA -0.297 3.822 4.120 -0.002 0.000 0.248 182 V C 2.291 178.447 176.094 0.104 0.000 1.055 182 V CA 2.225 64.555 62.300 0.049 0.000 1.049 182 V CB -0.648 31.158 31.823 -0.029 0.000 0.662 182 V HN 0.261 nan 8.190 nan 0.000 0.455 183 K N 0.407 120.860 120.400 0.088 0.000 2.057 183 K HA -0.156 4.163 4.320 -0.002 0.000 0.207 183 K C 2.140 178.787 176.600 0.079 0.000 1.049 183 K CA 1.877 58.233 56.287 0.115 0.000 0.931 183 K CB -0.502 32.081 32.500 0.138 0.000 0.714 183 K HN 0.419 nan 8.250 nan 0.000 0.440 184 M N -0.161 119.453 119.600 0.024 0.000 2.080 184 M HA -0.179 4.300 4.480 -0.002 0.000 0.260 184 M C 1.609 177.825 176.300 -0.139 0.000 1.068 184 M CA 1.860 57.143 55.300 -0.029 0.000 1.109 184 M CB -0.063 32.509 32.600 -0.048 0.000 1.342 184 M HN 0.047 nan 8.290 nan 0.000 0.405 185 V N 0.015 119.819 119.914 -0.184 0.000 2.427 185 V HA -0.281 3.838 4.120 -0.002 0.000 0.248 185 V C 2.308 178.297 176.094 -0.175 0.000 1.051 185 V CA 2.337 64.524 62.300 -0.187 0.000 1.048 185 V CB -1.304 30.433 31.823 -0.143 0.000 0.666 185 V HN 0.671 nan 8.190 nan 0.000 0.456 186 H N 1.071 120.041 119.070 -0.167 0.000 2.319 186 H HA -0.195 4.360 4.556 -0.002 0.000 0.297 186 H C 2.204 177.382 175.328 -0.248 0.000 1.097 186 H CA 2.435 58.298 56.048 -0.308 0.000 1.285 186 H CB -0.043 29.465 29.762 -0.425 0.000 1.368 186 H HN 0.367 nan 8.280 nan 0.000 0.495 187 N N -0.163 118.477 118.700 -0.100 0.000 2.188 187 N HA -0.068 4.671 4.740 -0.002 0.000 0.184 187 N C 2.153 177.471 175.510 -0.321 0.000 1.018 187 N CA 1.167 54.145 53.050 -0.119 0.000 0.858 187 N CB -0.859 37.598 38.487 -0.051 0.000 0.989 187 N HN 0.575 nan 8.380 nan 0.000 0.426 188 G N 0.964 109.530 108.800 -0.390 0.000 2.440 188 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.218 188 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.218 188 G C 1.585 176.305 174.900 -0.301 0.000 1.154 188 G CA 0.468 45.308 45.100 -0.434 0.000 0.767 188 G HN 0.279 nan 8.290 nan 0.000 0.552 189 I N 0.496 120.859 120.570 -0.345 0.000 2.226 189 I HA -0.149 4.019 4.170 -0.002 0.000 0.245 189 I C 2.689 178.642 176.117 -0.274 0.000 1.100 189 I CA 1.447 62.510 61.300 -0.396 0.000 1.374 189 I CB -0.189 37.447 38.000 -0.607 0.000 1.057 189 I HN 0.338 nan 8.210 nan 0.000 0.413 190 E N 0.659 120.682 120.200 -0.294 0.000 2.077 190 E HA -0.264 4.084 4.350 -0.002 0.000 0.193 190 E C 2.252 178.898 176.600 0.076 0.000 0.989 190 E CA 1.537 57.867 56.400 -0.115 0.000 0.800 190 E CB -0.112 29.515 29.700 -0.122 0.000 0.746 190 E HN 0.416 nan 8.360 nan 0.000 0.452 191 Y N 0.293 120.508 120.300 -0.142 0.000 2.224 191 Y HA -0.060 4.489 4.550 -0.002 0.000 0.289 191 Y C 2.501 178.353 175.900 -0.080 0.000 1.146 191 Y CA 1.362 59.398 58.100 -0.106 0.000 1.182 191 Y CB -0.978 37.401 38.460 -0.135 0.000 0.983 191 Y HN 0.190 nan 8.280 nan 0.000 0.524 192 G N -0.719 108.128 108.800 0.077 0.000 2.408 192 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.217 192 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.217 192 G C 1.318 176.266 174.900 0.079 0.000 1.150 192 G CA 1.054 46.181 45.100 0.046 0.000 0.776 192 G HN 0.266 nan 8.290 nan 0.000 0.542 193 D N 0.337 120.784 120.400 0.077 0.000 2.178 193 D HA -0.014 4.625 4.640 -0.002 0.000 0.202 193 D C 2.588 178.949 176.300 0.100 0.000 0.974 193 D CA 0.651 54.721 54.000 0.117 0.000 0.841 193 D CB -0.145 40.735 40.800 0.133 0.000 0.953 193 D HN 0.306 nan 8.370 nan 0.000 0.478 194 M N -0.136 119.501 119.600 0.060 0.000 2.156 194 M HA -0.154 4.325 4.480 -0.002 0.000 0.264 194 M C 2.163 178.492 176.300 0.048 0.000 1.067 194 M CA 1.080 56.397 55.300 0.028 0.000 1.131 194 M CB -0.034 32.545 32.600 -0.034 0.000 1.368 194 M HN -0.139 nan 8.290 nan 0.000 0.416 195 Q N 1.042 120.873 119.800 0.052 0.000 2.079 195 Q HA -0.065 4.273 4.340 -0.002 0.000 0.200 195 Q C 1.749 177.810 176.000 0.101 0.000 0.974 195 Q CA 1.672 57.510 55.803 0.058 0.000 0.840 195 Q CB -0.445 28.321 28.738 0.048 0.000 0.898 195 Q HN 0.518 nan 8.270 nan 0.000 0.430 196 L N -0.339 120.981 121.223 0.162 0.000 2.012 196 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 196 L C 2.366 179.419 176.870 0.306 0.000 1.073 196 L CA 1.313 56.332 54.840 0.298 0.000 0.748 196 L CB -0.476 41.774 42.059 0.317 0.000 0.891 196 L HN 0.278 nan 8.230 nan 0.000 0.431 197 I N -0.367 120.361 120.570 0.264 0.000 2.286 197 I HA -0.298 3.870 4.170 -0.002 0.000 0.248 197 I C 2.739 179.045 176.117 0.314 0.000 1.115 197 I CA 1.132 62.626 61.300 0.323 0.000 1.392 197 I CB -0.418 37.689 38.000 0.179 0.000 1.065 197 I HN 0.225 nan 8.210 nan 0.000 0.418 198 A N 0.255 123.198 122.820 0.205 0.000 1.933 198 A HA -0.218 4.100 4.320 -0.002 0.000 0.218 198 A C 2.207 179.895 177.584 0.172 0.000 1.175 198 A CA 1.630 53.808 52.037 0.234 0.000 0.628 198 A CB -0.489 18.590 19.000 0.131 0.000 0.814 198 A HN 0.437 nan 8.150 nan 0.000 0.444 199 E N -0.376 119.830 120.200 0.011 0.000 2.107 199 E HA -0.035 4.314 4.350 -0.002 0.000 0.191 199 E C 2.334 178.857 176.600 -0.129 0.000 0.982 199 E CA 0.751 57.022 56.400 -0.216 0.000 0.809 199 E CB -0.249 29.064 29.700 -0.645 0.000 0.756 199 E HN 0.613 nan 8.360 nan 0.000 0.459 200 A N 1.085 123.966 122.820 0.103 0.000 1.883 200 A HA -0.239 4.079 4.320 -0.002 0.000 0.217 200 A C 2.085 179.885 177.584 0.359 0.000 1.186 200 A CA 1.588 53.827 52.037 0.337 0.000 0.624 200 A CB -0.850 18.521 19.000 0.617 0.000 0.822 200 A HN 0.439 nan 8.150 nan 0.000 0.444 201 Y N 1.461 121.949 120.300 0.312 0.000 2.128 201 Y HA -0.200 4.348 4.550 -0.002 0.000 0.284 201 Y C 2.599 178.579 175.900 0.133 0.000 1.154 201 Y CA 1.555 59.809 58.100 0.257 0.000 1.149 201 Y CB -0.910 37.754 38.460 0.340 0.000 0.976 201 Y HN 0.274 nan 8.280 nan 0.000 0.505 202 S N 0.553 116.204 115.700 -0.081 0.000 2.370 202 S HA -0.177 4.291 4.470 -0.002 0.000 0.226 202 S C 2.128 176.697 174.600 -0.051 0.000 1.033 202 S CA 1.618 59.683 58.200 -0.224 0.000 1.011 202 S CB -0.572 62.541 63.200 -0.145 0.000 0.852 202 S HN 0.488 nan 8.310 nan 0.000 0.457 203 L N 0.783 122.047 121.223 0.068 0.000 2.056 203 L HA -0.054 4.285 4.340 -0.002 0.000 0.207 203 L C 2.195 179.259 176.870 0.323 0.000 1.078 203 L CA 1.010 55.994 54.840 0.239 0.000 0.749 203 L CB -0.475 41.747 42.059 0.272 0.000 0.901 203 L HN 0.278 nan 8.230 nan 0.000 0.433 204 L N -0.346 121.010 121.223 0.221 0.000 2.109 204 L HA -0.195 4.144 4.340 -0.002 0.000 0.207 204 L C 2.645 179.564 176.870 0.083 0.000 1.086 204 L CA 1.222 56.168 54.840 0.177 0.000 0.760 204 L CB -0.412 41.659 42.059 0.019 0.000 0.910 204 L HN 0.243 nan 8.230 nan 0.000 0.437 205 K N 0.219 120.634 120.400 0.024 0.000 2.076 205 K HA -0.080 4.238 4.320 -0.002 0.000 0.204 205 K C 2.016 178.600 176.600 -0.026 0.000 1.051 205 K CA 1.267 57.537 56.287 -0.028 0.000 0.949 205 K CB -0.177 32.256 32.500 -0.112 0.000 0.726 205 K HN 0.246 nan 8.250 nan 0.000 0.443 206 G N -0.523 108.264 108.800 -0.023 0.000 2.430 206 G HA2 -0.082 3.876 3.960 -0.002 0.000 0.216 206 G HA3 -0.082 3.876 3.960 -0.002 0.000 0.216 206 G C 1.397 176.311 174.900 0.024 0.000 1.146 206 G CA 0.580 45.673 45.100 -0.012 0.000 0.793 206 G HN 0.460 nan 8.290 nan 0.000 0.537 207 G N 0.220 109.068 108.800 0.081 0.000 2.459 207 G HA2 0.101 4.059 3.960 -0.002 0.000 0.213 207 G HA3 0.101 4.059 3.960 -0.002 0.000 0.213 207 G C 1.468 176.286 174.900 -0.136 0.000 1.155 207 G CA 0.134 45.239 45.100 0.009 0.000 0.811 207 G HN 0.370 nan 8.290 nan 0.000 0.534 208 L N -0.164 121.029 121.223 -0.051 0.000 2.766 208 L HA 0.230 4.569 4.340 -0.002 0.000 0.242 208 L C 0.355 177.203 176.870 -0.035 0.000 1.136 208 L CA -0.132 54.673 54.840 -0.057 0.000 0.933 208 L CB 0.118 42.190 42.059 0.021 0.000 1.241 208 L HN 0.127 nan 8.230 nan 0.000 0.522 209 N N 1.149 119.835 118.700 -0.024 0.000 2.735 209 N HA -0.172 4.567 4.740 -0.002 0.000 0.248 209 N C -0.093 175.397 175.510 -0.033 0.000 1.083 209 N CA 0.631 53.665 53.050 -0.026 0.000 0.703 209 N CB -1.544 36.927 38.487 -0.027 0.000 1.005 209 N HN 0.315 nan 8.380 nan 0.000 0.550 210 L N 0.869 122.069 121.223 -0.039 0.000 2.456 210 L HA 0.088 4.427 4.340 -0.002 0.000 0.272 210 L C 1.775 178.597 176.870 -0.080 0.000 1.189 210 L CA 0.199 54.997 54.840 -0.070 0.000 0.846 210 L CB 0.354 42.347 42.059 -0.110 0.000 1.111 210 L HN 0.222 nan 8.230 nan 0.000 0.475 211 T N -1.278 113.223 114.554 -0.088 0.000 2.754 211 T HA 0.101 4.450 4.350 -0.002 0.000 0.286 211 T C 1.088 175.682 174.700 -0.176 0.000 0.997 211 T CA -0.746 61.294 62.100 -0.100 0.000 0.982 211 T CB 0.722 69.549 68.868 -0.068 0.000 1.027 211 T HN 0.483 nan 8.240 nan 0.000 0.529 212 N N 0.693 119.239 118.700 -0.256 0.000 2.223 212 N HA -0.092 4.647 4.740 -0.002 0.000 0.185 212 N C 1.773 177.163 175.510 -0.200 0.000 1.016 212 N CA 0.884 53.747 53.050 -0.311 0.000 0.863 212 N CB -0.315 37.778 38.487 -0.656 0.000 0.983 212 N HN 0.619 nan 8.380 nan 0.000 0.429 213 E N 1.177 121.303 120.200 -0.123 0.000 2.106 213 E HA -0.120 4.228 4.350 -0.002 0.000 0.192 213 E C 1.630 178.183 176.600 -0.078 0.000 0.984 213 E CA 0.709 57.094 56.400 -0.024 0.000 0.806 213 E CB -0.110 29.611 29.700 0.034 0.000 0.750 213 E HN 0.559 nan 8.360 nan 0.000 0.458 214 E N 0.512 120.640 120.200 -0.120 0.000 2.106 214 E HA -0.079 4.270 4.350 -0.002 0.000 0.192 214 E C 2.312 178.766 176.600 -0.243 0.000 0.984 214 E CA 0.403 56.713 56.400 -0.151 0.000 0.806 214 E CB -0.027 29.595 29.700 -0.131 0.000 0.750 214 E HN 0.165 nan 8.360 nan 0.000 0.458 215 L N 0.623 121.656 121.223 -0.317 0.000 2.027 215 L HA -0.170 4.168 4.340 -0.002 0.000 0.206 215 L C 2.617 179.313 176.870 -0.289 0.000 1.074 215 L CA 1.041 55.590 54.840 -0.486 0.000 0.745 215 L CB -0.474 41.017 42.059 -0.946 0.000 0.898 215 L HN 0.138 nan 8.230 nan 0.000 0.433 216 A N -0.381 122.357 122.820 -0.137 0.000 1.908 216 A HA -0.320 3.998 4.320 -0.002 0.000 0.218 216 A C 2.204 179.775 177.584 -0.021 0.000 1.181 216 A CA 2.134 54.203 52.037 0.053 0.000 0.627 216 A CB -0.610 18.450 19.000 0.100 0.000 0.818 216 A HN 0.426 nan 8.150 nan 0.000 0.445 217 Q N -0.402 119.341 119.800 -0.095 0.000 2.084 217 Q HA -0.112 4.226 4.340 -0.002 0.000 0.202 217 Q C 2.002 177.869 176.000 -0.223 0.000 0.978 217 Q CA 2.546 58.280 55.803 -0.116 0.000 0.844 217 Q CB -0.886 27.788 28.738 -0.107 0.000 0.898 217 Q HN 0.588 nan 8.270 nan 0.000 0.426 218 T N -0.051 114.264 114.554 -0.399 0.000 2.737 218 T HA -0.078 4.271 4.350 -0.002 0.000 0.265 218 T C 1.229 175.346 174.700 -0.971 0.000 1.038 218 T CA 1.364 63.007 62.100 -0.761 0.000 1.144 218 T CB -0.403 67.866 68.868 -0.998 0.000 0.866 218 T HN 0.240 nan 8.240 nan 0.000 0.434 219 F N 1.689 121.282 119.950 -0.594 0.000 2.293 219 F HA -0.055 4.470 4.527 -0.003 0.000 0.300 219 F C 2.760 178.486 175.800 -0.123 0.000 1.086 219 F CA 0.777 58.570 58.000 -0.345 0.000 1.375 219 F CB -1.129 37.778 39.000 -0.154 0.000 1.045 219 F HN 0.103 nan 8.300 nan 0.000 0.516 220 T N -0.629 113.943 114.554 0.031 0.000 2.746 220 T HA -0.144 4.205 4.350 -0.002 0.000 0.267 220 T C 1.870 176.600 174.700 0.049 0.000 1.039 220 T CA 1.392 63.523 62.100 0.051 0.000 1.142 220 T CB -0.131 68.749 68.868 0.020 0.000 0.866 220 T HN 0.132 nan 8.240 nan 0.000 0.444 221 E N 0.287 120.477 120.200 -0.017 0.000 2.072 221 E HA -0.096 4.252 4.350 -0.002 0.000 0.191 221 E C 2.032 178.754 176.600 0.204 0.000 0.985 221 E CA 0.901 57.332 56.400 0.051 0.000 0.801 221 E CB -0.328 29.379 29.700 0.012 0.000 0.750 221 E HN 0.608 nan 8.360 nan 0.000 0.452 222 W N 1.553 122.838 121.300 -0.026 0.000 2.363 222 W HA -0.097 4.561 4.660 -0.003 0.000 0.296 222 W C 2.031 178.563 176.519 0.022 0.000 1.212 222 W CA 0.812 58.145 57.345 -0.021 0.000 1.260 222 W CB -1.375 28.074 29.460 -0.017 0.000 1.131 222 W HN 0.180 nan 8.180 nan 0.000 0.530 223 N N 0.346 119.221 118.700 0.292 0.000 2.520 223 N HA -0.139 4.600 4.740 -0.002 0.000 0.185 223 N C 0.871 176.460 175.510 0.131 0.000 1.068 223 N CA 1.100 54.267 53.050 0.195 0.000 0.911 223 N CB -0.528 38.058 38.487 0.166 0.000 0.961 223 N HN 0.235 nan 8.380 nan 0.000 0.446 224 N N -1.361 117.409 118.700 0.117 0.000 2.336 224 N HA 0.129 4.868 4.740 -0.002 0.000 0.189 224 N C 0.587 176.132 175.510 0.059 0.000 1.113 224 N CA 0.048 53.145 53.050 0.078 0.000 0.858 224 N CB 0.548 39.075 38.487 0.066 0.000 0.970 224 N HN 0.135 nan 8.380 nan 0.000 0.471 225 G N 0.864 109.697 108.800 0.056 0.000 3.135 225 G HA2 0.040 3.998 3.960 -0.002 0.000 0.159 225 G HA3 0.040 3.998 3.960 -0.002 0.000 0.159 225 G C 0.501 175.382 174.900 -0.032 0.000 1.244 225 G CA -0.323 44.779 45.100 0.004 0.000 0.965 225 G HN 0.213 nan 8.290 nan 0.000 0.599 226 E N -0.356 119.766 120.200 -0.130 0.000 2.265 226 E HA -0.063 4.285 4.350 -0.002 0.000 0.196 226 E C 1.877 178.365 176.600 -0.186 0.000 0.996 226 E CA 0.704 56.985 56.400 -0.198 0.000 0.832 226 E CB -0.154 29.284 29.700 -0.436 0.000 0.756 226 E HN 0.301 nan 8.360 nan 0.000 0.491 227 L N 2.356 123.472 121.223 -0.178 0.000 2.599 227 L HA 0.032 4.371 4.340 -0.002 0.000 0.230 227 L C 0.776 177.707 176.870 0.103 0.000 1.141 227 L CA -0.080 54.752 54.840 -0.014 0.000 0.877 227 L CB -0.099 41.953 42.059 -0.013 0.000 1.009 227 L HN 0.091 nan 8.230 nan 0.000 0.447 228 S N 0.341 116.103 115.700 0.103 0.000 2.626 228 S HA 0.200 4.668 4.470 -0.002 0.000 0.303 228 S C 0.219 174.914 174.600 0.159 0.000 1.256 228 S CA -0.160 58.121 58.200 0.134 0.000 1.069 228 S CB 0.391 63.659 63.200 0.114 0.000 0.807 228 S HN 0.356 nan 8.310 nan 0.000 0.500 229 S N 2.319 118.118 115.700 0.166 0.000 2.587 229 S HA 0.350 4.818 4.470 -0.002 0.000 0.269 229 S C -0.083 174.635 174.600 0.198 0.000 1.154 229 S CA -0.683 57.633 58.200 0.194 0.000 0.824 229 S CB 0.247 63.555 63.200 0.181 0.000 1.118 229 S HN 0.828 nan 8.310 nan 0.000 0.462 230 Y N 1.495 121.860 120.300 0.108 0.000 2.181 230 Y HA 0.065 4.614 4.550 -0.002 0.000 0.288 230 Y C 1.719 177.656 175.900 0.062 0.000 1.146 230 Y CA 1.849 59.998 58.100 0.082 0.000 1.164 230 Y CB -0.384 38.126 38.460 0.084 0.000 0.982 230 Y HN 0.668 nan 8.280 nan 0.000 0.515 231 L N -0.514 120.719 121.223 0.017 0.000 2.093 231 L HA -0.232 4.107 4.340 -0.002 0.000 0.208 231 L C 2.269 179.057 176.870 -0.137 0.000 1.085 231 L CA 0.702 55.468 54.840 -0.122 0.000 0.755 231 L CB -0.469 41.605 42.059 0.026 0.000 0.904 231 L HN 0.288 nan 8.230 nan 0.000 0.435 232 I N -0.192 120.373 120.570 -0.009 0.000 2.353 232 I HA -0.254 3.914 4.170 -0.002 0.000 0.248 232 I C 2.170 178.274 176.117 -0.022 0.000 1.119 232 I CA 1.381 62.703 61.300 0.037 0.000 1.417 232 I CB -0.938 37.194 38.000 0.220 0.000 1.078 232 I HN 0.300 nan 8.210 nan 0.000 0.421 233 D N 1.491 121.869 120.400 -0.036 0.000 2.097 233 D HA -0.185 4.454 4.640 -0.002 0.000 0.195 233 D C 2.204 178.417 176.300 -0.145 0.000 0.989 233 D CA 1.341 55.314 54.000 -0.045 0.000 0.827 233 D CB -0.091 40.704 40.800 -0.008 0.000 0.966 233 D HN 0.491 nan 8.370 nan 0.000 0.456 234 I N -2.179 118.200 120.570 -0.318 0.000 2.546 234 I HA -0.106 4.063 4.170 -0.002 0.000 0.255 234 I C 1.788 177.744 176.117 -0.268 0.000 1.163 234 I CA 1.064 62.170 61.300 -0.322 0.000 1.457 234 I CB -0.654 37.056 38.000 -0.484 0.000 1.092 234 I HN -0.157 nan 8.210 nan 0.000 0.434 235 T N 2.461 116.836 114.554 -0.298 0.000 2.746 235 T HA -0.179 4.170 4.350 -0.002 0.000 0.267 235 T C 1.861 176.436 174.700 -0.207 0.000 1.039 235 T CA 2.107 63.977 62.100 -0.382 0.000 1.142 235 T CB -0.287 68.218 68.868 -0.605 0.000 0.866 235 T HN 0.594 nan 8.240 nan 0.000 0.444 236 K N 1.116 121.465 120.400 -0.084 0.000 2.103 236 K HA -0.179 4.140 4.320 -0.002 0.000 0.207 236 K C 1.394 178.023 176.600 0.050 0.000 1.048 236 K CA 1.879 58.213 56.287 0.078 0.000 0.930 236 K CB -0.213 32.344 32.500 0.094 0.000 0.716 236 K HN 0.174 nan 8.250 nan 0.000 0.444 237 D N 1.292 121.672 120.400 -0.032 0.000 2.123 237 D HA -0.051 4.588 4.640 -0.002 0.000 0.200 237 D C 2.101 178.360 176.300 -0.067 0.000 0.976 237 D CA 1.008 54.987 54.000 -0.035 0.000 0.831 237 D CB -0.160 40.603 40.800 -0.062 0.000 0.974 237 D HN 0.288 nan 8.370 nan 0.000 0.469 238 I N 0.149 120.611 120.570 -0.180 0.000 2.286 238 I HA -0.255 3.913 4.170 -0.002 0.000 0.248 238 I C 1.749 177.677 176.117 -0.316 0.000 1.115 238 I CA 0.758 61.880 61.300 -0.296 0.000 1.392 238 I CB -0.159 37.546 38.000 -0.492 0.000 1.065 238 I HN -0.116 nan 8.210 nan 0.000 0.418 239 F N 0.583 120.462 119.950 -0.117 0.000 2.699 239 F HA -0.110 4.415 4.527 -0.003 0.000 0.298 239 F C 2.386 178.195 175.800 0.016 0.000 1.154 239 F CA 1.309 59.245 58.000 -0.106 0.000 1.457 239 F CB -0.539 38.378 39.000 -0.139 0.000 1.106 239 F HN 0.153 nan 8.300 nan 0.000 0.585 240 T N -3.936 110.737 114.554 0.199 0.000 3.044 240 T HA 0.145 4.493 4.350 -0.002 0.000 0.260 240 T C 0.540 175.356 174.700 0.193 0.000 1.019 240 T CA -0.426 61.841 62.100 0.279 0.000 0.921 240 T CB -0.050 68.921 68.868 0.171 0.000 1.053 240 T HN -0.181 nan 8.240 nan 0.000 0.533 241 K N 2.693 123.160 120.400 0.113 0.000 2.379 241 K HA 0.312 4.630 4.320 -0.002 0.000 0.284 241 K C -0.451 176.159 176.600 0.015 0.000 1.044 241 K CA 0.056 56.361 56.287 0.031 0.000 0.974 241 K CB 0.348 32.835 32.500 -0.021 0.000 0.962 241 K HN 0.254 nan 8.250 nan 0.000 0.474 242 K N 3.106 123.470 120.400 -0.060 0.000 2.208 242 K HA 0.210 4.529 4.320 -0.002 0.000 0.247 242 K C -0.607 175.947 176.600 -0.076 0.000 0.953 242 K CA -1.120 55.094 56.287 -0.121 0.000 0.837 242 K CB 1.164 33.533 32.500 -0.218 0.000 1.131 242 K HN 0.814 nan 8.250 nan 0.000 0.431 243 D N 0.021 120.380 120.400 -0.069 0.000 2.451 243 D HA -0.057 4.581 4.640 -0.002 0.000 0.259 243 D C 0.802 177.071 176.300 -0.052 0.000 1.201 243 D CA -0.344 53.628 54.000 -0.047 0.000 1.028 243 D CB 0.484 41.264 40.800 -0.033 0.000 1.095 243 D HN 0.667 nan 8.370 nan 0.000 0.539 244 E N -0.738 119.439 120.200 -0.038 0.000 2.265 244 E HA -0.225 4.124 4.350 -0.002 0.000 0.196 244 E C 0.253 176.830 176.600 -0.038 0.000 0.996 244 E CA 1.041 57.419 56.400 -0.036 0.000 0.832 244 E CB -0.274 29.410 29.700 -0.026 0.000 0.756 244 E HN 0.319 nan 8.360 nan 0.000 0.491 245 D N 0.060 120.437 120.400 -0.038 0.000 2.349 245 D HA 0.079 4.718 4.640 -0.002 0.000 0.224 245 D C 1.197 177.467 176.300 -0.050 0.000 1.029 245 D CA 0.954 54.932 54.000 -0.036 0.000 0.879 245 D CB 0.651 41.436 40.800 -0.025 0.000 0.906 245 D HN 0.450 nan 8.370 nan 0.000 0.528 246 G N 0.784 109.539 108.800 -0.075 0.000 2.176 246 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.253 246 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.253 246 G C 0.122 174.928 174.900 -0.156 0.000 0.979 246 G CA -0.253 44.776 45.100 -0.117 0.000 0.641 246 G HN 0.379 nan 8.290 nan 0.000 0.530 247 N N -0.234 118.406 118.700 -0.099 0.000 2.530 247 N HA 0.461 5.200 4.740 -0.002 0.000 0.273 247 N C -0.341 175.119 175.510 -0.083 0.000 1.173 247 N CA -0.385 52.631 53.050 -0.057 0.000 0.967 247 N CB 0.433 38.918 38.487 -0.002 0.000 1.109 247 N HN 0.198 nan 8.380 nan 0.000 0.453 248 Y N 1.857 122.164 120.300 0.011 0.000 2.436 248 Y HA 0.022 4.571 4.550 -0.003 0.000 0.336 248 Y C 1.362 177.255 175.900 -0.013 0.000 1.049 248 Y CA 0.018 58.122 58.100 0.008 0.000 1.294 248 Y CB 0.399 38.884 38.460 0.041 0.000 1.179 248 Y HN 0.547 nan 8.280 nan 0.000 0.520 249 L N 2.813 124.094 121.223 0.097 0.000 2.043 249 L HA -0.250 4.089 4.340 -0.002 0.000 0.212 249 L C 2.239 179.113 176.870 0.006 0.000 1.075 249 L CA 1.211 56.065 54.840 0.023 0.000 0.752 249 L CB -0.348 41.697 42.059 -0.023 0.000 0.891 249 L HN 0.590 nan 8.230 nan 0.000 0.432 250 V N -0.172 119.731 119.914 -0.019 0.000 2.720 250 V HA -0.269 3.849 4.120 -0.002 0.000 0.256 250 V C 1.562 177.667 176.094 0.018 0.000 1.082 250 V CA 1.942 64.185 62.300 -0.094 0.000 1.101 250 V CB -0.363 31.267 31.823 -0.322 0.000 0.693 250 V HN 0.475 nan 8.190 nan 0.000 0.479 251 D N -0.464 119.988 120.400 0.087 0.000 2.340 251 D HA 0.029 4.668 4.640 -0.002 0.000 0.220 251 D C 1.533 177.876 176.300 0.072 0.000 1.039 251 D CA 1.302 55.364 54.000 0.103 0.000 0.866 251 D CB 0.659 41.540 40.800 0.135 0.000 0.913 251 D HN 0.607 nan 8.370 nan 0.000 0.523 252 V N -2.044 117.900 119.914 0.050 0.000 3.528 252 V HA 0.312 4.431 4.120 -0.002 0.000 0.294 252 V C 0.762 176.865 176.094 0.015 0.000 1.404 252 V CA -0.378 61.941 62.300 0.032 0.000 1.065 252 V CB -0.056 31.782 31.823 0.026 0.000 0.904 252 V HN -0.130 nan 8.190 nan 0.000 0.435 253 I N 2.420 122.994 120.570 0.007 0.000 2.556 253 I HA 0.184 4.352 4.170 -0.002 0.000 0.284 253 I C 0.206 176.324 176.117 0.002 0.000 1.114 253 I CA -0.345 60.951 61.300 -0.008 0.000 1.418 253 I CB 1.381 39.363 38.000 -0.031 0.000 1.394 253 I HN 0.237 nan 8.210 nan 0.000 0.552 254 L N 7.769 128.990 121.223 -0.002 0.000 2.455 254 L HA 0.036 4.374 4.340 -0.002 0.000 0.272 254 L C 0.573 177.445 176.870 0.002 0.000 1.174 254 L CA 0.001 54.842 54.840 0.002 0.000 0.869 254 L CB 0.247 42.304 42.059 -0.002 0.000 1.130 254 L HN 0.575 nan 8.230 nan 0.000 0.474 255 D N 4.066 124.472 120.400 0.011 0.000 2.934 255 D HA 0.021 4.659 4.640 -0.002 0.000 0.237 255 D C -0.621 175.686 176.300 0.010 0.000 1.158 255 D CA 0.007 54.016 54.000 0.015 0.000 0.971 255 D CB -0.370 40.446 40.800 0.027 0.000 1.123 255 D HN 0.641 nan 8.370 nan 0.000 0.467 256 E N 0.362 120.563 120.200 0.002 0.000 2.141 256 E HA 0.494 4.843 4.350 -0.002 0.000 0.259 256 E C -0.808 175.788 176.600 -0.007 0.000 0.883 256 E CA -0.841 55.562 56.400 0.004 0.000 0.744 256 E CB 1.720 31.421 29.700 0.001 0.000 1.150 256 E HN 0.358 nan 8.360 nan 0.000 0.420 257 A N 2.703 125.518 122.820 -0.008 0.000 2.309 257 A HA 0.641 4.959 4.320 -0.002 0.000 0.290 257 A C 0.205 177.771 177.584 -0.029 0.000 1.206 257 A CA -0.311 51.703 52.037 -0.040 0.000 0.850 257 A CB 0.585 19.544 19.000 -0.068 0.000 1.118 257 A HN 0.658 nan 8.150 nan 0.000 0.523 258 A N 3.069 125.861 122.820 -0.046 0.000 2.272 258 A HA 0.689 5.008 4.320 -0.002 0.000 0.275 258 A C 0.204 177.757 177.584 -0.052 0.000 1.096 258 A CA -0.359 51.661 52.037 -0.029 0.000 0.822 258 A CB 0.280 19.261 19.000 -0.031 0.000 1.088 258 A HN 1.172 nan 8.150 nan 0.000 0.495 259 N N -0.806 117.892 118.700 -0.003 0.000 2.405 259 N HA 0.259 4.997 4.740 -0.002 0.000 0.274 259 N C -1.404 174.115 175.510 0.016 0.000 1.170 259 N CA -0.679 52.385 53.050 0.024 0.000 0.848 259 N CB 1.645 40.223 38.487 0.151 0.000 1.629 259 N HN 0.520 nan 8.380 nan 0.000 0.481 260 K N 0.372 120.769 120.400 -0.004 0.000 2.514 260 K HA 0.288 4.607 4.320 -0.002 0.000 0.207 260 K C 0.766 177.215 176.600 -0.253 0.000 1.035 260 K CA 0.272 56.511 56.287 -0.080 0.000 1.113 260 K CB 0.482 32.948 32.500 -0.056 0.000 0.846 260 K HN 0.875 nan 8.250 nan 0.000 0.491 261 G N 0.872 109.469 108.800 -0.338 0.000 2.313 261 G HA2 -0.364 3.594 3.960 -0.002 0.000 0.215 261 G HA3 -0.364 3.594 3.960 -0.002 0.000 0.215 261 G C 1.222 175.300 174.900 -1.370 0.000 1.023 261 G CA 0.547 45.139 45.100 -0.846 0.000 0.626 261 G HN 0.354 nan 8.290 nan 0.000 0.503 262 T N -0.560 113.414 114.554 -0.967 0.000 2.821 262 T HA 0.220 4.569 4.350 -0.002 0.000 0.267 262 T C 2.477 176.827 174.700 -0.583 0.000 1.046 262 T CA 1.992 63.654 62.100 -0.730 0.000 1.139 262 T CB -0.711 67.944 68.868 -0.354 0.000 0.871 262 T HN 1.290 nan 8.240 nan 0.000 0.454 263 G N 1.784 110.071 108.800 -0.855 0.000 2.421 263 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.216 263 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.216 263 G C 1.527 176.137 174.900 -0.484 0.000 1.171 263 G CA 0.980 45.454 45.100 -1.043 0.000 0.775 263 G HN 0.620 nan 8.290 nan 0.000 0.543 264 K N -0.629 119.564 120.400 -0.344 0.000 2.044 264 K HA -0.176 4.142 4.320 -0.002 0.000 0.210 264 K C 2.254 178.863 176.600 0.013 0.000 1.049 264 K CA 1.727 57.932 56.287 -0.136 0.000 0.927 264 K CB -0.313 32.170 32.500 -0.028 0.000 0.713 264 K HN 0.385 nan 8.250 nan 0.000 0.443 265 W N 1.336 122.598 121.300 -0.063 0.000 2.363 265 W HA -0.082 4.577 4.660 -0.002 0.000 0.296 265 W C 2.254 178.781 176.519 0.012 0.000 1.212 265 W CA 1.247 58.604 57.345 0.019 0.000 1.260 265 W CB -1.361 28.178 29.460 0.131 0.000 1.131 265 W HN 0.181 nan 8.180 nan 0.000 0.530 266 T N -0.009 114.597 114.554 0.086 0.000 2.708 266 T HA -0.160 4.188 4.350 -0.002 0.000 0.266 266 T C 2.026 176.721 174.700 -0.009 0.000 1.037 266 T CA 2.101 64.180 62.100 -0.037 0.000 1.146 266 T CB -0.491 68.264 68.868 -0.189 0.000 0.865 266 T HN -0.003 nan 8.240 nan 0.000 0.435 267 S N 1.309 116.973 115.700 -0.060 0.000 2.383 267 S HA -0.090 4.378 4.470 -0.002 0.000 0.227 267 S C 2.216 176.839 174.600 0.038 0.000 1.026 267 S CA 0.848 59.007 58.200 -0.068 0.000 0.981 267 S CB -0.283 62.798 63.200 -0.199 0.000 0.818 267 S HN 0.540 nan 8.310 nan 0.000 0.472 268 Q N 0.519 120.383 119.800 0.107 0.000 2.170 268 Q HA -0.061 4.278 4.340 -0.002 0.000 0.203 268 Q C 2.382 178.509 176.000 0.212 0.000 0.976 268 Q CA 1.333 57.235 55.803 0.165 0.000 0.858 268 Q CB -0.231 28.628 28.738 0.201 0.000 0.907 268 Q HN 0.492 nan 8.270 nan 0.000 0.433 269 S N 0.207 116.061 115.700 0.257 0.000 2.371 269 S HA -0.093 4.375 4.470 -0.002 0.000 0.224 269 S C 2.023 176.759 174.600 0.226 0.000 1.029 269 S CA 0.888 59.278 58.200 0.316 0.000 0.978 269 S CB -0.133 63.288 63.200 0.369 0.000 0.833 269 S HN 0.433 nan 8.310 nan 0.000 0.466 270 A N 1.565 124.473 122.820 0.148 0.000 1.917 270 A HA -0.031 4.288 4.320 -0.002 0.000 0.219 270 A C 2.205 179.852 177.584 0.105 0.000 1.182 270 A CA 1.653 53.753 52.037 0.104 0.000 0.633 270 A CB -0.907 18.120 19.000 0.045 0.000 0.819 270 A HN 0.582 nan 8.150 nan 0.000 0.448 271 L N -0.664 120.624 121.223 0.109 0.000 2.046 271 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 271 L C 2.072 179.011 176.870 0.114 0.000 1.077 271 L CA 1.450 56.354 54.840 0.106 0.000 0.747 271 L CB -0.503 41.622 42.059 0.109 0.000 0.896 271 L HN 0.320 nan 8.230 nan 0.000 0.432 272 D N -0.110 120.378 120.400 0.147 0.000 2.178 272 D HA -0.098 4.541 4.640 -0.002 0.000 0.202 272 D C 2.165 178.532 176.300 0.112 0.000 0.974 272 D CA 1.188 55.275 54.000 0.146 0.000 0.841 272 D CB 0.091 41.021 40.800 0.218 0.000 0.953 272 D HN 0.311 nan 8.370 nan 0.000 0.478 273 L N -0.563 120.729 121.223 0.115 0.000 2.591 273 L HA 0.182 4.520 4.340 -0.002 0.000 0.228 273 L C 1.298 178.197 176.870 0.049 0.000 1.133 273 L CA 0.269 55.148 54.840 0.065 0.000 0.880 273 L CB 0.072 42.180 42.059 0.082 0.000 1.033 273 L HN 0.058 nan 8.230 nan 0.000 0.450 274 G N 0.400 109.238 108.800 0.065 0.000 2.176 274 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.252 274 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.252 274 G C -0.001 174.941 174.900 0.071 0.000 1.024 274 G CA -0.172 44.965 45.100 0.061 0.000 0.755 274 G HN 0.294 nan 8.290 nan 0.000 0.507 275 E N 0.569 120.815 120.200 0.076 0.000 2.197 275 E HA 0.350 4.698 4.350 -0.002 0.000 0.281 275 E C -2.116 174.533 176.600 0.081 0.000 0.995 275 E CA -1.877 54.571 56.400 0.080 0.000 0.808 275 E CB 1.846 31.587 29.700 0.067 0.000 1.093 275 E HN 0.206 nan 8.360 nan 0.000 0.394 276 P HA 0.130 nan 4.420 nan 0.000 0.231 276 P C -0.098 177.230 177.300 0.046 0.000 1.811 276 P CA -0.309 62.864 63.100 0.122 0.000 1.051 276 P CB -0.203 31.627 31.700 0.216 0.000 1.951 277 L N 2.563 123.784 121.223 -0.002 0.000 2.583 277 L HA 0.066 4.405 4.340 -0.002 0.000 0.239 277 L C 1.687 178.505 176.870 -0.086 0.000 1.347 277 L CA 0.206 55.000 54.840 -0.076 0.000 1.246 277 L CB -0.444 41.576 42.059 -0.064 0.000 1.496 277 L HN 0.152 nan 8.230 nan 0.000 0.413 278 S N 0.344 116.000 115.700 -0.073 0.000 2.383 278 S HA -0.162 4.307 4.470 -0.002 0.000 0.227 278 S C 1.704 176.273 174.600 -0.051 0.000 1.026 278 S CA 0.818 59.001 58.200 -0.030 0.000 0.981 278 S CB -0.309 62.917 63.200 0.044 0.000 0.818 278 S HN 0.484 nan 8.310 nan 0.000 0.472 279 L N 1.220 122.389 121.223 -0.090 0.000 2.023 279 L HA 0.213 4.552 4.340 -0.002 0.000 0.205 279 L C 2.523 179.354 176.870 -0.065 0.000 1.073 279 L CA 1.411 56.222 54.840 -0.049 0.000 0.745 279 L CB -0.532 41.498 42.059 -0.048 0.000 0.900 279 L HN 0.298 nan 8.230 nan 0.000 0.435 280 I N -1.285 119.220 120.570 -0.109 0.000 2.286 280 I HA -0.314 3.855 4.170 -0.002 0.000 0.248 280 I C 2.232 178.236 176.117 -0.188 0.000 1.115 280 I CA 1.446 62.666 61.300 -0.132 0.000 1.392 280 I CB -0.497 37.398 38.000 -0.175 0.000 1.065 280 I HN 0.288 nan 8.210 nan 0.000 0.418 281 T N 0.098 114.518 114.554 -0.223 0.000 2.708 281 T HA -0.154 4.195 4.350 -0.002 0.000 0.266 281 T C 1.777 176.209 174.700 -0.447 0.000 1.037 281 T CA 1.169 63.030 62.100 -0.399 0.000 1.146 281 T CB -0.181 68.486 68.868 -0.336 0.000 0.865 281 T HN 0.283 nan 8.240 nan 0.000 0.435 282 E N 1.270 121.372 120.200 -0.163 0.000 2.204 282 E HA -0.024 4.325 4.350 -0.002 0.000 0.195 282 E C 2.501 179.091 176.600 -0.016 0.000 0.990 282 E CA 0.597 57.000 56.400 0.005 0.000 0.821 282 E CB -0.360 29.389 29.700 0.082 0.000 0.750 282 E HN 0.410 nan 8.360 nan 0.000 0.477 283 S N 0.429 116.096 115.700 -0.054 0.000 2.383 283 S HA -0.084 4.385 4.470 -0.002 0.000 0.227 283 S C 2.249 176.825 174.600 -0.041 0.000 1.026 283 S CA 0.829 59.023 58.200 -0.010 0.000 0.981 283 S CB -0.123 63.098 63.200 0.035 0.000 0.818 283 S HN 0.063 nan 8.310 nan 0.000 0.472 284 V N 1.289 121.105 119.914 -0.163 0.000 2.295 284 V HA -0.128 3.990 4.120 -0.002 0.000 0.246 284 V C 1.978 177.793 176.094 -0.466 0.000 1.049 284 V CA 1.575 63.686 62.300 -0.315 0.000 1.024 284 V CB -0.804 30.687 31.823 -0.553 0.000 0.648 284 V HN 0.384 nan 8.190 nan 0.000 0.447 285 F N 0.865 120.603 119.950 -0.354 0.000 2.293 285 F HA -0.031 4.495 4.527 -0.002 0.000 0.300 285 F C 2.381 178.139 175.800 -0.070 0.000 1.086 285 F CA 0.646 58.499 58.000 -0.245 0.000 1.375 285 F CB -1.367 37.585 39.000 -0.081 0.000 1.045 285 F HN 0.111 nan 8.300 nan 0.000 0.516 286 A N 0.236 123.127 122.820 0.119 0.000 1.902 286 A HA -0.172 4.146 4.320 -0.002 0.000 0.217 286 A C 2.435 180.065 177.584 0.076 0.000 1.181 286 A CA 1.290 53.378 52.037 0.085 0.000 0.623 286 A CB -0.562 18.467 19.000 0.049 0.000 0.818 286 A HN 0.263 nan 8.150 nan 0.000 0.443 287 R N -1.563 118.963 120.500 0.042 0.000 2.081 287 R HA -0.141 4.198 4.340 -0.002 0.000 0.235 287 R C 2.017 178.454 176.300 0.228 0.000 1.131 287 R CA 1.636 57.780 56.100 0.073 0.000 0.960 287 R CB -0.544 29.769 30.300 0.022 0.000 0.856 287 R HN 0.615 nan 8.270 nan 0.000 0.436 288 Y N 0.693 121.053 120.300 0.100 0.000 2.165 288 Y HA -0.184 4.365 4.550 -0.002 0.000 0.286 288 Y C 2.234 178.167 175.900 0.055 0.000 1.155 288 Y CA 0.434 58.590 58.100 0.093 0.000 1.164 288 Y CB -0.720 37.837 38.460 0.162 0.000 0.978 288 Y HN 0.075 nan 8.280 nan 0.000 0.513 289 I N -0.165 120.543 120.570 0.229 0.000 2.439 289 I HA -0.243 3.926 4.170 -0.002 0.000 0.251 289 I C 2.397 178.562 176.117 0.080 0.000 1.139 289 I CA 1.311 62.681 61.300 0.117 0.000 1.438 289 I CB -0.219 37.830 38.000 0.082 0.000 1.085 289 I HN 0.244 nan 8.210 nan 0.000 0.427 290 S N -0.710 115.039 115.700 0.082 0.000 2.419 290 S HA -0.130 4.339 4.470 -0.002 0.000 0.233 290 S C 1.818 176.444 174.600 0.044 0.000 1.016 290 S CA 1.402 59.632 58.200 0.050 0.000 0.974 290 S CB -0.509 62.715 63.200 0.039 0.000 0.786 290 S HN 0.392 nan 8.310 nan 0.000 0.492 291 S N 1.175 116.912 115.700 0.062 0.000 2.660 291 S HA 0.334 4.803 4.470 -0.002 0.000 0.223 291 S C 0.550 175.161 174.600 0.019 0.000 0.963 291 S CA 0.112 58.334 58.200 0.037 0.000 0.932 291 S CB -0.393 62.834 63.200 0.044 0.000 0.775 291 S HN 0.499 nan 8.310 nan 0.000 0.531 292 L N 1.372 122.609 121.223 0.023 0.000 3.048 292 L HA 0.327 4.666 4.340 -0.002 0.000 0.234 292 L C 1.439 178.313 176.870 0.007 0.000 1.318 292 L CA -0.318 54.527 54.840 0.008 0.000 1.109 292 L CB 0.256 42.320 42.059 0.009 0.000 1.480 292 L HN 0.020 nan 8.230 nan 0.000 0.495 293 K N 0.718 121.122 120.400 0.006 0.000 2.063 293 K HA -0.189 4.129 4.320 -0.002 0.000 0.208 293 K C 1.400 178.000 176.600 0.001 0.000 1.048 293 K CA 1.801 58.091 56.287 0.005 0.000 0.928 293 K CB 0.158 32.660 32.500 0.004 0.000 0.713 293 K HN 0.254 nan 8.250 nan 0.000 0.442 294 D N 0.353 120.752 120.400 -0.002 0.000 2.117 294 D HA -0.151 4.488 4.640 -0.002 0.000 0.197 294 D C 1.955 178.253 176.300 -0.004 0.000 0.987 294 D CA 1.126 55.124 54.000 -0.004 0.000 0.829 294 D CB -0.104 40.693 40.800 -0.006 0.000 0.961 294 D HN 0.420 nan 8.370 nan 0.000 0.460 295 Q N 0.087 119.884 119.800 -0.005 0.000 2.124 295 Q HA -0.059 4.280 4.340 -0.002 0.000 0.202 295 Q C 2.287 178.284 176.000 -0.005 0.000 0.977 295 Q CA 0.874 56.673 55.803 -0.006 0.000 0.850 295 Q CB 0.071 28.805 28.738 -0.007 0.000 0.901 295 Q HN 0.248 nan 8.270 nan 0.000 0.429 296 R N -0.270 120.229 120.500 -0.002 0.000 2.075 296 R HA -0.084 4.255 4.340 -0.002 0.000 0.232 296 R C 2.303 178.601 176.300 -0.004 0.000 1.126 296 R CA 1.096 57.195 56.100 -0.002 0.000 0.963 296 R CB -0.229 30.072 30.300 0.002 0.000 0.858 296 R HN 0.100 nan 8.270 nan 0.000 0.435 297 V N 1.018 120.930 119.914 -0.003 0.000 2.358 297 V HA -0.229 3.890 4.120 -0.002 0.000 0.246 297 V C 2.433 178.524 176.094 -0.005 0.000 1.047 297 V CA 1.960 64.258 62.300 -0.003 0.000 1.035 297 V CB -0.602 31.220 31.823 -0.002 0.000 0.658 297 V HN 0.392 nan 8.190 nan 0.000 0.452 298 A N -0.033 122.784 122.820 -0.005 0.000 1.902 298 A HA -0.094 4.224 4.320 -0.002 0.000 0.217 298 A C 2.395 179.975 177.584 -0.007 0.000 1.181 298 A CA 1.999 54.032 52.037 -0.006 0.000 0.623 298 A CB -0.743 18.253 19.000 -0.007 0.000 0.818 298 A HN 0.565 nan 8.150 nan 0.000 0.443 299 A N 0.328 123.144 122.820 -0.007 0.000 1.969 299 A HA -0.041 4.277 4.320 -0.002 0.000 0.218 299 A C 2.412 179.990 177.584 -0.009 0.000 1.169 299 A CA 2.027 54.058 52.037 -0.009 0.000 0.635 299 A CB -0.898 18.096 19.000 -0.009 0.000 0.810 299 A HN 0.999 nan 8.150 nan 0.000 0.445 300 S N -0.084 115.610 115.700 -0.009 0.000 2.442 300 S HA -0.120 4.349 4.470 -0.002 0.000 0.236 300 S C 1.534 176.129 174.600 -0.010 0.000 1.007 300 S CA 1.446 59.640 58.200 -0.010 0.000 0.965 300 S CB -0.288 62.907 63.200 -0.009 0.000 0.773 300 S HN 0.624 nan 8.310 nan 0.000 0.504 301 K N 0.682 121.077 120.400 -0.009 0.000 2.426 301 K HA 0.181 4.499 4.320 -0.002 0.000 0.193 301 K C 1.463 178.058 176.600 -0.009 0.000 1.028 301 K CA 0.789 57.071 56.287 -0.008 0.000 1.047 301 K CB 0.446 32.942 32.500 -0.007 0.000 0.821 301 K HN 0.534 nan 8.250 nan 0.000 0.513 302 V N -3.069 116.840 119.914 -0.009 0.000 3.480 302 V HA 0.264 4.382 4.120 -0.002 0.000 0.263 302 V C 0.284 176.371 176.094 -0.010 0.000 1.442 302 V CA -0.446 61.848 62.300 -0.009 0.000 1.053 302 V CB 0.003 31.820 31.823 -0.009 0.000 0.846 302 V HN -0.058 nan 8.190 nan 0.000 0.440 303 L N 3.297 124.513 121.223 -0.011 0.000 2.289 303 L HA 0.631 4.970 4.340 -0.002 0.000 0.285 303 L C 0.691 177.552 176.870 -0.014 0.000 1.049 303 L CA -0.065 54.768 54.840 -0.012 0.000 0.804 303 L CB 1.680 43.731 42.059 -0.013 0.000 1.195 303 L HN 0.437 nan 8.230 nan 0.000 0.428 304 S N 1.742 117.434 115.700 -0.014 0.000 2.632 304 S HA 0.776 5.245 4.470 -0.002 0.000 0.267 304 S C 0.042 174.631 174.600 -0.019 0.000 1.276 304 S CA -0.206 57.984 58.200 -0.016 0.000 0.998 304 S CB 1.891 65.082 63.200 -0.015 0.000 0.953 304 S HN 0.763 nan 8.310 nan 0.000 0.547 305 G N 0.145 108.931 108.800 -0.023 0.000 2.766 305 G HA2 0.710 4.669 3.960 -0.002 0.000 0.288 305 G HA3 0.710 4.669 3.960 -0.002 0.000 0.288 305 G C -2.936 171.945 174.900 -0.032 0.000 1.408 305 G CA -1.352 43.731 45.100 -0.029 0.000 0.852 305 G HN 0.730 nan 8.290 nan 0.000 0.487 306 P HA 0.326 nan 4.420 nan 0.000 0.278 306 P C -0.863 176.410 177.300 -0.045 0.000 1.266 306 P CA -0.405 62.669 63.100 -0.043 0.000 0.807 306 P CB 1.119 32.786 31.700 -0.056 0.000 1.094 307 Q N 0.126 119.902 119.800 -0.041 0.000 2.249 307 Q HA 0.505 4.844 4.340 -0.002 0.000 0.226 307 Q C -0.102 175.869 176.000 -0.049 0.000 0.983 307 Q CA -0.847 54.933 55.803 -0.038 0.000 0.930 307 Q CB -0.254 28.467 28.738 -0.028 0.000 1.193 307 Q HN 0.548 nan 8.270 nan 0.000 0.508 308 A N 0.709 123.504 122.820 -0.042 0.000 2.466 308 A HA 0.221 4.540 4.320 -0.002 0.000 0.238 308 A C -0.182 177.382 177.584 -0.033 0.000 1.074 308 A CA 0.094 52.105 52.037 -0.043 0.000 0.774 308 A CB 0.075 19.058 19.000 -0.030 0.000 1.015 308 A HN 0.697 nan 8.150 nan 0.000 0.498 309 Q N 0.498 120.285 119.800 -0.023 0.000 2.305 309 Q HA 0.522 4.861 4.340 -0.002 0.000 0.271 309 Q C -2.776 173.283 176.000 0.098 0.000 1.046 309 Q CA -1.602 54.216 55.803 0.026 0.000 0.798 309 Q CB 1.976 30.713 28.738 -0.001 0.000 1.286 309 Q HN 0.546 nan 8.270 nan 0.000 0.435 310 P HA 0.085 nan 4.420 nan 0.000 0.267 310 P C -0.627 176.639 177.300 -0.057 0.000 1.209 310 P CA 0.149 63.247 63.100 -0.003 0.000 0.763 310 P CB 1.083 32.773 31.700 -0.018 0.000 0.816 311 A N 3.315 125.986 122.820 -0.249 0.000 2.016 311 A HA 0.409 4.728 4.320 -0.002 0.000 0.217 311 A C 1.240 178.537 177.584 -0.479 0.000 1.162 311 A CA 1.314 52.909 52.037 -0.736 0.000 0.662 311 A CB -1.073 17.274 19.000 -1.088 0.000 0.812 311 A HN 0.787 nan 8.150 nan 0.000 0.450 312 G N -0.562 108.091 108.800 -0.244 0.000 2.512 312 G HA2 -0.122 3.836 3.960 -0.002 0.000 0.210 312 G HA3 -0.122 3.836 3.960 -0.002 0.000 0.210 312 G C -0.453 174.390 174.900 -0.094 0.000 1.295 312 G CA -0.061 44.959 45.100 -0.133 0.000 0.934 312 G HN 0.683 nan 8.290 nan 0.000 0.554 313 D N 0.299 120.672 120.400 -0.045 0.000 2.531 313 D HA 0.233 4.872 4.640 -0.002 0.000 0.239 313 D C 1.593 177.898 176.300 0.008 0.000 1.144 313 D CA 0.949 54.938 54.000 -0.018 0.000 0.869 313 D CB 0.869 41.666 40.800 -0.006 0.000 1.160 313 D HN 0.697 nan 8.370 nan 0.000 0.484 314 K N 3.298 123.701 120.400 0.005 0.000 2.009 314 K HA -0.225 4.093 4.320 -0.002 0.000 0.210 314 K C 1.769 178.405 176.600 0.061 0.000 1.049 314 K CA 1.388 57.694 56.287 0.033 0.000 0.929 314 K CB -0.176 32.325 32.500 0.003 0.000 0.714 314 K HN 0.522 nan 8.250 nan 0.000 0.440 315 A N 1.226 124.063 122.820 0.028 0.000 1.933 315 A HA -0.179 4.139 4.320 -0.002 0.000 0.218 315 A C 1.879 179.479 177.584 0.025 0.000 1.175 315 A CA 1.682 53.731 52.037 0.021 0.000 0.628 315 A CB -0.466 18.537 19.000 0.005 0.000 0.814 315 A HN 0.501 nan 8.150 nan 0.000 0.444 316 E N -1.621 118.598 120.200 0.031 0.000 2.106 316 E HA -0.158 4.190 4.350 -0.002 0.000 0.192 316 E C 1.740 178.366 176.600 0.045 0.000 0.984 316 E CA 1.161 57.574 56.400 0.021 0.000 0.806 316 E CB -0.215 29.497 29.700 0.021 0.000 0.750 316 E HN 0.688 nan 8.360 nan 0.000 0.458 317 F N 1.321 121.224 119.950 -0.080 0.000 2.163 317 F HA -0.086 4.439 4.527 -0.002 0.000 0.297 317 F C 1.986 177.766 175.800 -0.034 0.000 1.094 317 F CA 0.965 58.908 58.000 -0.094 0.000 1.290 317 F CB -0.117 38.800 39.000 -0.138 0.000 1.017 317 F HN -0.098 nan 8.300 nan 0.000 0.483 318 I N 0.190 120.762 120.570 0.003 0.000 2.208 318 I HA -0.293 3.876 4.170 -0.002 0.000 0.245 318 I C 2.363 178.473 176.117 -0.011 0.000 1.097 318 I CA 1.878 63.183 61.300 0.009 0.000 1.363 318 I CB -0.484 37.557 38.000 0.068 0.000 1.051 318 I HN 0.164 nan 8.210 nan 0.000 0.413 319 E N 1.514 121.672 120.200 -0.070 0.000 2.106 319 E HA -0.196 4.152 4.350 -0.002 0.000 0.192 319 E C 2.050 178.473 176.600 -0.294 0.000 0.984 319 E CA 1.488 57.791 56.400 -0.162 0.000 0.806 319 E CB -0.015 29.604 29.700 -0.134 0.000 0.750 319 E HN 0.279 nan 8.360 nan 0.000 0.458 320 K N -0.343 119.889 120.400 -0.279 0.000 2.057 320 K HA -0.072 4.247 4.320 -0.002 0.000 0.207 320 K C 2.089 178.464 176.600 -0.375 0.000 1.049 320 K CA 1.375 57.473 56.287 -0.314 0.000 0.931 320 K CB -0.091 32.260 32.500 -0.247 0.000 0.714 320 K HN 0.044 nan 8.250 nan 0.000 0.440 321 V N 1.345 120.998 119.914 -0.435 0.000 2.427 321 V HA -0.217 3.901 4.120 -0.002 0.000 0.248 321 V C 2.373 178.240 176.094 -0.378 0.000 1.051 321 V CA 1.516 63.640 62.300 -0.293 0.000 1.048 321 V CB -0.495 31.197 31.823 -0.219 0.000 0.666 321 V HN 0.311 nan 8.190 nan 0.000 0.456 322 R N 0.079 120.220 120.500 -0.599 0.000 2.073 322 R HA -0.163 4.175 4.340 -0.002 0.000 0.234 322 R C 2.575 178.435 176.300 -0.733 0.000 1.134 322 R CA 1.695 57.114 56.100 -1.136 0.000 0.952 322 R CB -0.147 29.429 30.300 -1.206 0.000 0.850 322 R HN 0.429 nan 8.270 nan 0.000 0.433 323 R N -0.302 119.805 120.500 -0.655 0.000 2.075 323 R HA -0.061 4.277 4.340 -0.002 0.000 0.232 323 R C 2.345 178.419 176.300 -0.377 0.000 1.126 323 R CA 1.325 56.996 56.100 -0.714 0.000 0.963 323 R CB -0.313 29.408 30.300 -0.964 0.000 0.858 323 R HN 0.248 nan 8.270 nan 0.000 0.435 324 A N 1.306 123.874 122.820 -0.419 0.000 1.908 324 A HA -0.176 4.142 4.320 -0.002 0.000 0.218 324 A C 2.072 179.237 177.584 -0.698 0.000 1.181 324 A CA 1.196 52.911 52.037 -0.535 0.000 0.627 324 A CB -0.505 18.156 19.000 -0.564 0.000 0.818 324 A HN 0.251 nan 8.150 nan 0.000 0.445 325 L N -1.641 119.272 121.223 -0.516 0.000 2.017 325 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 325 L C 2.278 179.058 176.870 -0.150 0.000 1.073 325 L CA 2.354 57.032 54.840 -0.271 0.000 0.745 325 L CB -0.999 41.009 42.059 -0.085 0.000 0.894 325 L HN 0.518 nan 8.230 nan 0.000 0.432 326 Y N -1.154 118.990 120.300 -0.260 0.000 2.200 326 Y HA -0.251 4.298 4.550 -0.003 0.000 0.290 326 Y C 2.385 178.239 175.900 -0.077 0.000 1.137 326 Y CA 1.610 59.619 58.100 -0.151 0.000 1.163 326 Y CB 0.054 38.492 38.460 -0.038 0.000 0.988 326 Y HN 0.318 nan 8.280 nan 0.000 0.518 327 L N 0.158 121.354 121.223 -0.046 0.000 2.093 327 L HA 0.015 4.354 4.340 -0.002 0.000 0.208 327 L C 2.382 179.161 176.870 -0.152 0.000 1.085 327 L CA 2.097 56.871 54.840 -0.110 0.000 0.755 327 L CB -1.257 40.761 42.059 -0.068 0.000 0.904 327 L HN 0.259 nan 8.230 nan 0.000 0.435 328 G N -0.675 107.998 108.800 -0.211 0.000 2.440 328 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.218 328 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.218 328 G C 1.728 176.598 174.900 -0.051 0.000 1.154 328 G CA 0.845 45.862 45.100 -0.139 0.000 0.767 328 G HN 0.382 nan 8.290 nan 0.000 0.552 329 K N -0.193 120.145 120.400 -0.102 0.000 2.032 329 K HA -0.000 4.319 4.320 -0.002 0.000 0.209 329 K C 2.492 179.097 176.600 0.009 0.000 1.048 329 K CA 1.034 57.274 56.287 -0.079 0.000 0.927 329 K CB -0.283 31.951 32.500 -0.443 0.000 0.712 329 K HN 0.328 nan 8.250 nan 0.000 0.441 330 I N 0.641 121.155 120.570 -0.093 0.000 2.151 330 I HA -0.319 3.850 4.170 -0.002 0.000 0.243 330 I C 2.222 178.357 176.117 0.030 0.000 1.080 330 I CA 1.174 62.501 61.300 0.045 0.000 1.339 330 I CB -0.256 37.749 38.000 0.009 0.000 1.039 330 I HN -0.031 nan 8.210 nan 0.000 0.409 331 V N -0.353 119.574 119.914 0.022 0.000 2.343 331 V HA -0.302 3.817 4.120 -0.002 0.000 0.247 331 V C 2.563 178.630 176.094 -0.046 0.000 1.051 331 V CA 2.195 64.502 62.300 0.013 0.000 1.036 331 V CB -0.510 31.343 31.823 0.049 0.000 0.654 331 V HN 0.451 nan 8.190 nan 0.000 0.451 332 S N -1.185 114.535 115.700 0.035 0.000 2.356 332 S HA -0.220 4.249 4.470 -0.002 0.000 0.223 332 S C 1.974 176.619 174.600 0.076 0.000 1.032 332 S CA 1.775 59.988 58.200 0.022 0.000 1.005 332 S CB -0.385 62.863 63.200 0.080 0.000 0.867 332 S HN 0.611 nan 8.310 nan 0.000 0.449 333 Y N 1.632 121.965 120.300 0.055 0.000 2.293 333 Y HA 0.071 4.620 4.550 -0.002 0.000 0.291 333 Y C 2.659 178.631 175.900 0.120 0.000 1.137 333 Y CA 0.616 58.822 58.100 0.177 0.000 1.202 333 Y CB -0.926 37.689 38.460 0.258 0.000 0.990 333 Y HN 0.360 nan 8.280 nan 0.000 0.537 334 A N -0.090 122.785 122.820 0.092 0.000 1.902 334 A HA -0.246 4.073 4.320 -0.002 0.000 0.217 334 A C 2.123 179.697 177.584 -0.015 0.000 1.181 334 A CA 1.773 53.797 52.037 -0.022 0.000 0.623 334 A CB -0.639 18.302 19.000 -0.098 0.000 0.818 334 A HN 0.525 nan 8.150 nan 0.000 0.443 335 Q N -0.785 118.942 119.800 -0.122 0.000 2.084 335 Q HA -0.100 4.239 4.340 -0.002 0.000 0.202 335 Q C 2.251 178.217 176.000 -0.056 0.000 0.978 335 Q CA 1.221 56.920 55.803 -0.174 0.000 0.844 335 Q CB -0.448 28.090 28.738 -0.334 0.000 0.898 335 Q HN 0.676 nan 8.270 nan 0.000 0.426 336 G N 0.191 108.975 108.800 -0.027 0.000 2.421 336 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.216 336 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.216 336 G C 1.025 175.899 174.900 -0.044 0.000 1.171 336 G CA 0.485 45.548 45.100 -0.062 0.000 0.775 336 G HN 0.206 nan 8.290 nan 0.000 0.543 337 F N 1.126 121.088 119.950 0.020 0.000 2.234 337 F HA 0.015 4.541 4.527 -0.002 0.000 0.299 337 F C 3.024 178.798 175.800 -0.043 0.000 1.087 337 F CA 1.206 59.234 58.000 0.047 0.000 1.340 337 F CB -0.245 38.842 39.000 0.144 0.000 1.031 337 F HN 0.210 nan 8.300 nan 0.000 0.500 338 S N -0.388 115.371 115.700 0.097 0.000 2.382 338 S HA -0.264 4.205 4.470 -0.002 0.000 0.228 338 S C 2.119 176.724 174.600 0.010 0.000 1.027 338 S CA 1.564 59.777 58.200 0.022 0.000 0.991 338 S CB -0.338 62.879 63.200 0.029 0.000 0.823 338 S HN 0.565 nan 8.310 nan 0.000 0.469 339 Q N 0.037 119.851 119.800 0.022 0.000 2.123 339 Q HA 0.007 4.346 4.340 -0.002 0.000 0.199 339 Q C 2.136 178.189 176.000 0.087 0.000 0.966 339 Q CA 1.207 57.044 55.803 0.056 0.000 0.845 339 Q CB -0.194 28.582 28.738 0.064 0.000 0.907 339 Q HN 0.577 nan 8.270 nan 0.000 0.439 340 L N 0.280 121.539 121.223 0.061 0.000 2.079 340 L HA -0.203 4.136 4.340 -0.002 0.000 0.210 340 L C 2.812 179.785 176.870 0.172 0.000 1.081 340 L CA 1.517 56.441 54.840 0.140 0.000 0.752 340 L CB -0.410 41.704 42.059 0.091 0.000 0.896 340 L HN 0.265 nan 8.230 nan 0.000 0.433 341 R N 0.123 120.616 120.500 -0.012 0.000 2.075 341 R HA -0.141 4.197 4.340 -0.002 0.000 0.232 341 R C 2.340 178.654 176.300 0.023 0.000 1.126 341 R CA 1.304 57.392 56.100 -0.020 0.000 0.963 341 R CB -0.199 29.955 30.300 -0.243 0.000 0.858 341 R HN 0.319 nan 8.270 nan 0.000 0.435 342 A N 0.647 123.464 122.820 -0.006 0.000 1.933 342 A HA -0.082 4.237 4.320 -0.002 0.000 0.218 342 A C 2.299 179.818 177.584 -0.107 0.000 1.175 342 A CA 1.628 53.643 52.037 -0.036 0.000 0.628 342 A CB -0.644 18.353 19.000 -0.006 0.000 0.814 342 A HN 0.534 nan 8.150 nan 0.000 0.444 343 A N -1.010 121.754 122.820 -0.094 0.000 1.929 343 A HA -0.039 4.280 4.320 -0.002 0.000 0.216 343 A C 2.446 179.850 177.584 -0.301 0.000 1.176 343 A CA 1.928 53.814 52.037 -0.251 0.000 0.628 343 A CB -0.909 17.746 19.000 -0.575 0.000 0.816 343 A HN 0.533 nan 8.150 nan 0.000 0.444 344 S N -0.389 115.281 115.700 -0.051 0.000 2.370 344 S HA -0.217 4.251 4.470 -0.002 0.000 0.226 344 S C 1.892 176.409 174.600 -0.138 0.000 1.033 344 S CA 1.853 60.081 58.200 0.046 0.000 1.011 344 S CB -0.336 63.000 63.200 0.227 0.000 0.852 344 S HN 0.666 nan 8.310 nan 0.000 0.457 345 E N -0.003 120.119 120.200 -0.129 0.000 2.072 345 E HA -0.149 4.199 4.350 -0.002 0.000 0.191 345 E C 2.135 178.557 176.600 -0.297 0.000 0.985 345 E CA 1.285 57.590 56.400 -0.157 0.000 0.801 345 E CB -0.138 29.505 29.700 -0.095 0.000 0.750 345 E HN 0.531 nan 8.360 nan 0.000 0.452 346 E N 0.217 120.139 120.200 -0.464 0.000 2.072 346 E HA -0.157 4.191 4.350 -0.002 0.000 0.190 346 E C 0.908 176.984 176.600 -0.874 0.000 0.982 346 E CA 1.220 57.205 56.400 -0.690 0.000 0.803 346 E CB -0.069 29.060 29.700 -0.951 0.000 0.755 346 E HN 0.312 nan 8.360 nan 0.000 0.453 347 Y N 0.748 120.628 120.300 -0.700 0.000 2.468 347 Y HA 0.314 4.862 4.550 -0.002 0.000 0.268 347 Y C -0.055 175.281 175.900 -0.939 0.000 1.177 347 Y CA 0.047 57.553 58.100 -0.990 0.000 1.265 347 Y CB -0.147 37.223 38.460 -1.816 0.000 1.103 347 Y HN -0.051 nan 8.280 nan 0.000 0.522 348 N N -0.524 117.881 118.700 -0.492 0.000 2.708 348 N HA -0.217 4.521 4.740 -0.002 0.000 0.255 348 N C -0.332 175.145 175.510 -0.056 0.000 1.046 348 N CA 0.768 53.691 53.050 -0.212 0.000 0.715 348 N CB -1.378 37.039 38.487 -0.117 0.000 0.895 348 N HN 0.516 nan 8.380 nan 0.000 0.545 349 W N 0.077 121.361 121.300 -0.026 0.000 3.107 349 W HA 0.139 4.798 4.660 -0.003 0.000 0.293 349 W C 1.039 177.501 176.519 -0.096 0.000 1.239 349 W CA 0.198 57.503 57.345 -0.066 0.000 1.653 349 W CB -0.227 29.168 29.460 -0.109 0.000 1.068 349 W HN 0.241 nan 8.180 nan 0.000 0.615 350 D N 1.203 121.679 120.400 0.126 0.000 2.697 350 D HA -0.199 4.439 4.640 -0.002 0.000 0.235 350 D C 0.108 176.361 176.300 -0.079 0.000 1.167 350 D CA 0.487 54.504 54.000 0.030 0.000 0.656 350 D CB -1.121 39.695 40.800 0.026 0.000 1.025 350 D HN 0.018 nan 8.370 nan 0.000 0.419 351 L N 0.321 121.468 121.223 -0.127 0.000 2.483 351 L HA 0.055 4.393 4.340 -0.002 0.000 0.276 351 L C 1.327 177.755 176.870 -0.737 0.000 1.213 351 L CA 0.195 54.798 54.840 -0.395 0.000 0.843 351 L CB 0.282 42.106 42.059 -0.393 0.000 1.107 351 L HN 0.229 nan 8.230 nan 0.000 0.487 352 N N 1.484 119.806 118.700 -0.630 0.000 2.609 352 N HA 0.101 4.839 4.740 -0.002 0.000 0.234 352 N C 0.341 175.476 175.510 -0.625 0.000 1.001 352 N CA -0.256 52.459 53.050 -0.558 0.000 0.926 352 N CB 0.657 38.967 38.487 -0.295 0.000 1.130 352 N HN 0.353 nan 8.380 nan 0.000 0.510 353 Y N 1.693 121.815 120.300 -0.297 0.000 2.224 353 Y HA 0.017 4.565 4.550 -0.002 0.000 0.289 353 Y C 2.334 178.008 175.900 -0.377 0.000 1.146 353 Y CA 1.394 59.232 58.100 -0.438 0.000 1.182 353 Y CB -0.544 37.297 38.460 -1.031 0.000 0.983 353 Y HN 0.551 nan 8.280 nan 0.000 0.524 354 G N -0.156 108.490 108.800 -0.257 0.000 2.422 354 G HA2 -0.207 3.751 3.960 -0.002 0.000 0.218 354 G HA3 -0.207 3.751 3.960 -0.002 0.000 0.218 354 G C 1.492 176.372 174.900 -0.034 0.000 1.146 354 G CA 0.894 45.993 45.100 -0.001 0.000 0.769 354 G HN 0.423 nan 8.290 nan 0.000 0.547 355 E N -0.096 120.040 120.200 -0.107 0.000 2.150 355 E HA -0.037 4.312 4.350 -0.002 0.000 0.193 355 E C 2.467 178.960 176.600 -0.178 0.000 0.985 355 E CA 0.383 56.709 56.400 -0.123 0.000 0.814 355 E CB -0.091 29.520 29.700 -0.147 0.000 0.752 355 E HN 0.489 nan 8.360 nan 0.000 0.466 356 I N 1.111 121.550 120.570 -0.218 0.000 2.202 356 I HA -0.251 3.918 4.170 -0.002 0.000 0.242 356 I C 2.563 178.429 176.117 -0.417 0.000 1.091 356 I CA 0.947 62.023 61.300 -0.374 0.000 1.368 356 I CB -0.269 37.564 38.000 -0.280 0.000 1.058 356 I HN 0.059 nan 8.210 nan 0.000 0.410 357 A N 0.587 123.407 122.820 0.001 0.000 1.933 357 A HA -0.227 4.092 4.320 -0.002 0.000 0.218 357 A C 2.313 179.937 177.584 0.067 0.000 1.175 357 A CA 1.586 53.717 52.037 0.157 0.000 0.628 357 A CB -0.452 18.652 19.000 0.174 0.000 0.814 357 A HN 0.312 nan 8.150 nan 0.000 0.444 358 K N -0.233 120.166 120.400 -0.002 0.000 2.097 358 K HA -0.112 4.207 4.320 -0.002 0.000 0.206 358 K C 1.760 178.371 176.600 0.019 0.000 1.049 358 K CA 1.665 57.963 56.287 0.018 0.000 0.933 358 K CB -0.452 32.045 32.500 -0.004 0.000 0.717 358 K HN 0.823 nan 8.250 nan 0.000 0.442 359 I N -2.510 118.012 120.570 -0.079 0.000 3.291 359 I HA -0.045 4.123 4.170 -0.002 0.000 0.279 359 I C 0.771 176.990 176.117 0.169 0.000 1.294 359 I CA 0.739 62.026 61.300 -0.022 0.000 1.428 359 I CB -0.080 37.861 38.000 -0.098 0.000 1.070 359 I HN -0.133 nan 8.210 nan 0.000 0.478 360 F N 1.733 121.765 119.950 0.137 0.000 2.727 360 F HA 0.317 4.843 4.527 -0.002 0.000 0.302 360 F C 2.167 178.076 175.800 0.182 0.000 1.097 360 F CA -0.281 57.831 58.000 0.187 0.000 1.330 360 F CB -0.662 38.516 39.000 0.295 0.000 1.084 360 F HN 0.038 nan 8.300 nan 0.000 0.578 361 R N 0.206 120.883 120.500 0.296 0.000 2.148 361 R HA 0.182 4.521 4.340 -0.002 0.000 0.227 361 R C 0.768 177.175 176.300 0.178 0.000 1.103 361 R CA 0.995 57.224 56.100 0.215 0.000 0.983 361 R CB 0.018 30.404 30.300 0.144 0.000 0.874 361 R HN 0.173 nan 8.270 nan 0.000 0.451 362 A N -1.965 120.951 122.820 0.160 0.000 2.552 362 A HA 0.626 4.945 4.320 -0.002 0.000 0.288 362 A C 0.565 178.202 177.584 0.088 0.000 1.193 362 A CA -0.173 51.929 52.037 0.107 0.000 0.713 362 A CB 0.943 19.989 19.000 0.077 0.000 1.305 362 A HN 0.163 nan 8.150 nan 0.000 0.424 363 G N -1.073 107.741 108.800 0.024 0.000 4.754 363 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.222 363 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.222 363 G C 1.378 176.238 174.900 -0.067 0.000 1.377 363 G CA 1.025 46.115 45.100 -0.016 0.000 0.942 363 G HN 2.542 nan 8.290 nan 0.000 0.671 364 C N 1.914 121.204 119.300 -0.017 0.000 2.705 364 C HA 0.653 5.111 4.460 -0.002 0.000 0.365 364 C C 2.271 177.249 174.990 -0.019 0.000 1.353 364 C CA -0.253 58.716 59.018 -0.082 0.000 2.339 364 C CB -0.300 27.354 27.740 -0.143 0.000 2.576 364 C HN 0.561 nan 8.230 nan 0.000 0.716 365 I N 1.818 122.439 120.570 0.085 0.000 2.394 365 I HA -0.118 4.050 4.170 -0.002 0.000 0.251 365 I C 2.163 178.440 176.117 0.268 0.000 1.136 365 I CA 1.782 63.185 61.300 0.171 0.000 1.425 365 I CB -0.991 37.169 38.000 0.267 0.000 1.079 365 I HN 0.852 nan 8.210 nan 0.000 0.425 366 I N 0.362 121.092 120.570 0.267 0.000 3.680 366 I HA 0.045 4.214 4.170 -0.002 0.000 0.306 366 I C 1.251 177.542 176.117 0.291 0.000 1.260 366 I CA -0.357 61.070 61.300 0.211 0.000 1.201 366 I CB -0.572 37.455 38.000 0.046 0.000 1.009 366 I HN 0.122 nan 8.210 nan 0.000 0.467 367 R N 2.359 123.015 120.500 0.260 0.000 2.640 367 R HA 0.553 4.892 4.340 -0.002 0.000 0.270 367 R C -0.440 176.024 176.300 0.274 0.000 1.024 367 R CA 0.416 56.671 56.100 0.258 0.000 1.085 367 R CB 0.184 30.587 30.300 0.172 0.000 0.963 367 R HN 0.347 nan 8.270 nan 0.000 0.426 368 A N 2.019 125.001 122.820 0.270 0.000 2.571 368 A HA 0.057 4.375 4.320 -0.002 0.000 0.296 368 A C 0.179 177.913 177.584 0.249 0.000 1.005 368 A CA -0.422 51.771 52.037 0.260 0.000 0.682 368 A CB 1.023 20.199 19.000 0.294 0.000 1.292 368 A HN 0.909 nan 8.150 nan 0.000 0.420 369 Q N 0.395 120.321 119.800 0.209 0.000 2.291 369 Q HA -0.141 4.198 4.340 -0.002 0.000 0.206 369 Q C 1.277 177.390 176.000 0.188 0.000 0.976 369 Q CA 2.001 57.899 55.803 0.159 0.000 0.875 369 Q CB -0.456 28.350 28.738 0.113 0.000 0.927 369 Q HN 0.929 nan 8.270 nan 0.000 0.450 370 F N 1.939 121.943 119.950 0.090 0.000 2.115 370 F HA -0.231 4.295 4.527 -0.002 0.000 0.300 370 F C 1.682 177.518 175.800 0.060 0.000 1.092 370 F CA 1.268 59.316 58.000 0.080 0.000 1.245 370 F CB -0.102 38.933 39.000 0.058 0.000 0.995 370 F HN 0.102 nan 8.300 nan 0.000 0.481 371 L N -0.019 121.303 121.223 0.165 0.000 2.265 371 L HA -0.197 4.141 4.340 -0.002 0.000 0.215 371 L C 2.298 179.176 176.870 0.013 0.000 1.117 371 L CA 1.504 56.404 54.840 0.100 0.000 0.782 371 L CB -1.588 40.649 42.059 0.296 0.000 0.914 371 L HN 0.312 nan 8.230 nan 0.000 0.441 372 Q N 0.257 120.058 119.800 0.002 0.000 2.119 372 Q HA -0.154 4.185 4.340 -0.002 0.000 0.201 372 Q C 2.105 178.025 176.000 -0.133 0.000 0.972 372 Q CA 1.348 57.128 55.803 -0.038 0.000 0.847 372 Q CB 0.138 28.858 28.738 -0.029 0.000 0.903 372 Q HN 0.160 nan 8.270 nan 0.000 0.433 373 K N 0.122 120.373 120.400 -0.247 0.000 2.097 373 K HA -0.091 4.227 4.320 -0.002 0.000 0.206 373 K C 2.041 178.535 176.600 -0.176 0.000 1.049 373 K CA 1.212 57.249 56.287 -0.417 0.000 0.933 373 K CB -0.295 31.765 32.500 -0.732 0.000 0.717 373 K HN 0.377 nan 8.250 nan 0.000 0.442 374 I N 0.745 121.239 120.570 -0.127 0.000 2.286 374 I HA -0.203 3.965 4.170 -0.002 0.000 0.245 374 I C 2.079 178.196 176.117 -0.001 0.000 1.104 374 I CA 1.056 62.294 61.300 -0.104 0.000 1.397 374 I CB -0.570 37.238 38.000 -0.320 0.000 1.072 374 I HN 0.096 nan 8.210 nan 0.000 0.417 375 T N 0.453 115.022 114.554 0.026 0.000 2.665 375 T HA -0.211 4.137 4.350 -0.002 0.000 0.268 375 T C 1.465 176.205 174.700 0.067 0.000 1.035 375 T CA 1.798 63.950 62.100 0.087 0.000 1.151 375 T CB -0.345 68.548 68.868 0.042 0.000 0.862 375 T HN 0.302 nan 8.240 nan 0.000 0.438 376 D N 1.103 121.494 120.400 -0.014 0.000 2.144 376 D HA 0.024 4.662 4.640 -0.002 0.000 0.199 376 D C 2.337 178.620 176.300 -0.027 0.000 0.984 376 D CA 1.122 55.102 54.000 -0.033 0.000 0.834 376 D CB -0.520 40.221 40.800 -0.099 0.000 0.955 376 D HN 0.417 nan 8.370 nan 0.000 0.465 377 A N -0.036 122.751 122.820 -0.054 0.000 1.902 377 A HA -0.200 4.118 4.320 -0.002 0.000 0.217 377 A C 2.023 179.525 177.584 -0.137 0.000 1.181 377 A CA 1.121 53.098 52.037 -0.100 0.000 0.623 377 A CB -1.053 17.885 19.000 -0.102 0.000 0.818 377 A HN 0.303 nan 8.150 nan 0.000 0.443 378 Y N -0.420 119.896 120.300 0.027 0.000 2.373 378 Y HA 0.002 4.551 4.550 -0.003 0.000 0.293 378 Y C 2.820 178.747 175.900 0.045 0.000 1.129 378 Y CA 0.575 58.708 58.100 0.054 0.000 1.226 378 Y CB -0.136 38.374 38.460 0.084 0.000 1.000 378 Y HN 0.357 nan 8.280 nan 0.000 0.549 379 A N 0.158 123.075 122.820 0.161 0.000 1.933 379 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 379 A C 2.015 179.640 177.584 0.068 0.000 1.175 379 A CA 1.652 53.746 52.037 0.096 0.000 0.628 379 A CB -0.294 18.739 19.000 0.055 0.000 0.814 379 A HN 0.267 nan 8.150 nan 0.000 0.444 380 E N -0.533 119.694 120.200 0.045 0.000 2.158 380 E HA -0.055 4.294 4.350 -0.002 0.000 0.191 380 E C 0.081 176.707 176.600 0.042 0.000 0.982 380 E CA 0.678 57.096 56.400 0.030 0.000 0.823 380 E CB -0.081 29.624 29.700 0.008 0.000 0.766 380 E HN 0.542 nan 8.360 nan 0.000 0.468 381 N N -0.438 118.297 118.700 0.059 0.000 2.751 381 N HA 0.133 4.871 4.740 -0.002 0.000 0.238 381 N C -2.486 173.114 175.510 0.151 0.000 1.351 381 N CA -1.592 51.502 53.050 0.073 0.000 0.751 381 N CB 1.215 39.722 38.487 0.033 0.000 1.342 381 N HN -0.287 nan 8.380 nan 0.000 0.540 382 P HA -0.084 nan 4.420 nan 0.000 0.219 382 P C 0.663 178.168 177.300 0.343 0.000 1.146 382 P CA 1.153 64.436 63.100 0.305 0.000 0.808 382 P CB 0.482 32.295 31.700 0.188 0.000 0.779 383 Q N -1.032 118.899 119.800 0.218 0.000 2.320 383 Q HA 0.175 4.513 4.340 -0.002 0.000 0.201 383 Q C 0.752 176.839 176.000 0.145 0.000 0.910 383 Q CA -0.567 55.345 55.803 0.181 0.000 0.946 383 Q CB -0.852 27.957 28.738 0.119 0.000 1.062 383 Q HN 0.357 nan 8.270 nan 0.000 0.503 384 I N 0.668 121.322 120.570 0.140 0.000 2.826 384 I HA -0.183 3.986 4.170 -0.002 0.000 0.295 384 I C 1.062 177.220 176.117 0.067 0.000 1.213 384 I CA 0.045 61.381 61.300 0.059 0.000 1.436 384 I CB 0.874 38.844 38.000 -0.049 0.000 1.348 384 I HN 0.181 nan 8.210 nan 0.000 0.570 385 A N 6.543 129.400 122.820 0.063 0.000 2.014 385 A HA -0.026 4.292 4.320 -0.002 0.000 0.218 385 A C 0.851 178.476 177.584 0.070 0.000 1.163 385 A CA 0.952 53.034 52.037 0.076 0.000 0.652 385 A CB -0.198 18.865 19.000 0.105 0.000 0.808 385 A HN 0.830 nan 8.150 nan 0.000 0.449 386 N N -1.202 117.525 118.700 0.045 0.000 2.521 386 N HA 0.217 4.956 4.740 -0.002 0.000 0.269 386 N C 0.019 175.484 175.510 -0.074 0.000 1.079 386 N CA -0.412 52.630 53.050 -0.013 0.000 0.980 386 N CB 0.957 39.435 38.487 -0.016 0.000 1.667 386 N HN -0.001 nan 8.380 nan 0.000 0.498 387 L N 2.557 123.675 121.223 -0.175 0.000 2.261 387 L HA -0.071 4.267 4.340 -0.002 0.000 0.216 387 L C 2.118 178.890 176.870 -0.164 0.000 1.114 387 L CA 0.984 55.639 54.840 -0.308 0.000 0.777 387 L CB -0.078 41.597 42.059 -0.640 0.000 0.910 387 L HN 0.567 nan 8.230 nan 0.000 0.440 388 L N -0.527 120.650 121.223 -0.077 0.000 2.265 388 L HA -0.207 4.131 4.340 -0.002 0.000 0.215 388 L C 2.142 179.090 176.870 0.129 0.000 1.117 388 L CA 0.939 55.821 54.840 0.070 0.000 0.782 388 L CB -0.260 41.867 42.059 0.114 0.000 0.914 388 L HN 0.344 nan 8.230 nan 0.000 0.441 389 L N -0.688 120.595 121.223 0.100 0.000 2.492 389 L HA 0.136 4.474 4.340 -0.002 0.000 0.223 389 L C 1.351 178.271 176.870 0.084 0.000 1.132 389 L CA -0.441 54.457 54.840 0.096 0.000 0.850 389 L CB -0.450 41.659 42.059 0.083 0.000 0.966 389 L HN 0.094 nan 8.230 nan 0.000 0.454 390 A N 0.664 123.552 122.820 0.113 0.000 2.477 390 A HA 0.250 4.568 4.320 -0.002 0.000 0.246 390 A C -1.433 176.216 177.584 0.109 0.000 1.078 390 A CA -1.032 51.077 52.037 0.119 0.000 0.770 390 A CB 0.088 19.211 19.000 0.205 0.000 1.011 390 A HN -0.039 nan 8.150 nan 0.000 0.494 391 P HA -0.252 nan 4.420 nan 0.000 0.216 391 P C 1.286 178.560 177.300 -0.043 0.000 1.157 391 P CA 1.821 64.925 63.100 0.007 0.000 0.880 391 P CB -0.123 31.578 31.700 0.002 0.000 0.791 392 Y N -0.584 119.599 120.300 -0.196 0.000 2.128 392 Y HA -0.236 4.313 4.550 -0.002 0.000 0.284 392 Y C 2.061 177.745 175.900 -0.359 0.000 1.154 392 Y CA 1.661 59.549 58.100 -0.354 0.000 1.149 392 Y CB -1.116 36.972 38.460 -0.620 0.000 0.976 392 Y HN -0.177 nan 8.280 nan 0.000 0.505 393 F N 0.549 120.404 119.950 -0.158 0.000 2.206 393 F HA -0.072 4.454 4.527 -0.002 0.000 0.298 393 F C 2.512 178.196 175.800 -0.194 0.000 1.090 393 F CA 1.521 59.386 58.000 -0.225 0.000 1.323 393 F CB -0.705 38.257 39.000 -0.064 0.000 1.028 393 F HN -0.050 nan 8.300 nan 0.000 0.492 394 K N 0.941 121.380 120.400 0.065 0.000 2.063 394 K HA -0.205 4.113 4.320 -0.002 0.000 0.208 394 K C 1.813 178.380 176.600 -0.054 0.000 1.048 394 K CA 1.691 58.006 56.287 0.047 0.000 0.928 394 K CB -0.343 32.189 32.500 0.054 0.000 0.713 394 K HN 0.375 nan 8.250 nan 0.000 0.442 395 Q N -0.046 119.662 119.800 -0.154 0.000 2.172 395 Q HA -0.029 4.309 4.340 -0.002 0.000 0.200 395 Q C 2.101 177.922 176.000 -0.299 0.000 0.964 395 Q CA 0.702 56.389 55.803 -0.193 0.000 0.855 395 Q CB 0.064 28.686 28.738 -0.193 0.000 0.918 395 Q HN 0.245 nan 8.270 nan 0.000 0.444 396 I N 0.880 121.180 120.570 -0.449 0.000 2.226 396 I HA -0.234 3.935 4.170 -0.002 0.000 0.245 396 I C 2.320 178.209 176.117 -0.381 0.000 1.100 396 I CA 1.290 62.246 61.300 -0.573 0.000 1.374 396 I CB -1.326 36.330 38.000 -0.574 0.000 1.057 396 I HN 0.135 nan 8.210 nan 0.000 0.413 397 A N 0.572 123.261 122.820 -0.218 0.000 1.902 397 A HA -0.213 4.105 4.320 -0.002 0.000 0.217 397 A C 1.981 179.468 177.584 -0.162 0.000 1.181 397 A CA 1.827 53.744 52.037 -0.200 0.000 0.623 397 A CB -0.567 18.363 19.000 -0.118 0.000 0.818 397 A HN 0.349 nan 8.150 nan 0.000 0.443 398 D N 0.359 120.702 120.400 -0.095 0.000 2.104 398 D HA -0.136 4.503 4.640 -0.002 0.000 0.194 398 D C 1.235 177.506 176.300 -0.049 0.000 0.994 398 D CA 1.602 55.574 54.000 -0.047 0.000 0.830 398 D CB -0.372 40.404 40.800 -0.040 0.000 0.959 398 D HN 0.407 nan 8.370 nan 0.000 0.452 399 D N -0.949 119.397 120.400 -0.091 0.000 2.194 399 D HA -0.093 4.546 4.640 -0.002 0.000 0.204 399 D C 1.442 177.875 176.300 0.220 0.000 0.964 399 D CA 0.724 54.728 54.000 0.006 0.000 0.846 399 D CB -0.067 40.676 40.800 -0.094 0.000 0.962 399 D HN 0.302 nan 8.370 nan 0.000 0.490 400 Y N 0.852 121.086 120.300 -0.111 0.000 2.444 400 Y HA 0.121 4.670 4.550 -0.002 0.000 0.249 400 Y C 2.097 177.903 175.900 -0.157 0.000 1.134 400 Y CA -0.241 57.784 58.100 -0.125 0.000 1.261 400 Y CB -0.434 37.956 38.460 -0.117 0.000 1.143 400 Y HN 0.094 nan 8.280 nan 0.000 0.523 401 Q N -0.139 119.638 119.800 -0.038 0.000 2.170 401 Q HA -0.261 4.078 4.340 -0.002 0.000 0.203 401 Q C 1.744 177.705 176.000 -0.065 0.000 0.976 401 Q CA 1.776 57.498 55.803 -0.135 0.000 0.858 401 Q CB -0.210 28.369 28.738 -0.267 0.000 0.907 401 Q HN 0.221 nan 8.270 nan 0.000 0.433 402 Q N 1.121 120.905 119.800 -0.027 0.000 2.124 402 Q HA -0.067 4.271 4.340 -0.002 0.000 0.202 402 Q C 2.063 178.048 176.000 -0.026 0.000 0.977 402 Q CA 2.064 57.860 55.803 -0.012 0.000 0.850 402 Q CB -0.541 28.197 28.738 0.001 0.000 0.901 402 Q HN 0.531 nan 8.270 nan 0.000 0.429 403 A N 0.088 122.873 122.820 -0.059 0.000 1.902 403 A HA -0.145 4.173 4.320 -0.002 0.000 0.217 403 A C 1.993 179.521 177.584 -0.094 0.000 1.181 403 A CA 1.480 53.455 52.037 -0.103 0.000 0.623 403 A CB -0.912 17.964 19.000 -0.207 0.000 0.818 403 A HN 0.469 nan 8.150 nan 0.000 0.443 404 L N 0.084 121.240 121.223 -0.110 0.000 2.012 404 L HA -0.176 4.162 4.340 -0.002 0.000 0.210 404 L C 2.444 179.308 176.870 -0.011 0.000 1.073 404 L CA 2.147 56.920 54.840 -0.111 0.000 0.748 404 L CB -0.648 41.321 42.059 -0.150 0.000 0.891 404 L HN 0.375 nan 8.230 nan 0.000 0.431 405 R N -0.456 120.046 120.500 0.004 0.000 2.091 405 R HA -0.159 4.180 4.340 -0.002 0.000 0.238 405 R C 1.931 178.279 176.300 0.079 0.000 1.136 405 R CA 1.525 57.654 56.100 0.049 0.000 0.959 405 R CB -0.597 29.729 30.300 0.043 0.000 0.856 405 R HN 0.444 nan 8.270 nan 0.000 0.437 406 D N 0.062 120.501 120.400 0.065 0.000 2.117 406 D HA -0.108 4.530 4.640 -0.002 0.000 0.197 406 D C 1.958 178.364 176.300 0.177 0.000 0.987 406 D CA 0.952 55.014 54.000 0.103 0.000 0.829 406 D CB -0.171 40.668 40.800 0.065 0.000 0.961 406 D HN -0.009 nan 8.370 nan 0.000 0.460 407 V N 0.449 120.457 119.914 0.155 0.000 2.358 407 V HA -0.180 3.939 4.120 -0.002 0.000 0.246 407 V C 2.585 178.866 176.094 0.311 0.000 1.047 407 V CA 0.958 63.410 62.300 0.253 0.000 1.035 407 V CB -0.277 31.645 31.823 0.165 0.000 0.658 407 V HN 0.057 nan 8.190 nan 0.000 0.452 408 V N 0.226 120.283 119.914 0.238 0.000 2.358 408 V HA -0.230 3.888 4.120 -0.002 0.000 0.246 408 V C 2.691 178.886 176.094 0.168 0.000 1.047 408 V CA 1.939 64.366 62.300 0.212 0.000 1.035 408 V CB -1.049 30.880 31.823 0.177 0.000 0.658 408 V HN 0.557 nan 8.190 nan 0.000 0.452 409 A N -0.825 122.091 122.820 0.160 0.000 1.902 409 A HA -0.283 4.036 4.320 -0.002 0.000 0.217 409 A C 2.167 179.839 177.584 0.147 0.000 1.181 409 A CA 2.207 54.323 52.037 0.132 0.000 0.623 409 A CB -0.765 18.310 19.000 0.124 0.000 0.818 409 A HN 0.664 nan 8.150 nan 0.000 0.443 410 Y N 0.567 120.930 120.300 0.106 0.000 2.163 410 Y HA -0.039 4.510 4.550 -0.002 0.000 0.288 410 Y C 2.643 178.596 175.900 0.089 0.000 1.136 410 Y CA 1.266 59.427 58.100 0.102 0.000 1.147 410 Y CB -0.660 37.904 38.460 0.174 0.000 0.987 410 Y HN 0.297 nan 8.280 nan 0.000 0.509 411 A N -0.313 122.539 122.820 0.053 0.000 1.883 411 A HA -0.189 4.129 4.320 -0.002 0.000 0.217 411 A C 2.329 179.847 177.584 -0.110 0.000 1.186 411 A CA 2.259 54.259 52.037 -0.061 0.000 0.624 411 A CB -1.411 17.643 19.000 0.090 0.000 0.822 411 A HN 0.363 nan 8.150 nan 0.000 0.444 412 V N 0.014 119.907 119.914 -0.034 0.000 2.490 412 V HA -0.236 3.883 4.120 -0.002 0.000 0.250 412 V C 2.659 178.709 176.094 -0.072 0.000 1.061 412 V CA 1.950 64.230 62.300 -0.033 0.000 1.064 412 V CB -0.661 31.169 31.823 0.012 0.000 0.670 412 V HN 0.550 nan 8.190 nan 0.000 0.461 413 Q N -0.109 119.627 119.800 -0.108 0.000 2.172 413 Q HA -0.013 4.325 4.340 -0.002 0.000 0.200 413 Q C 2.153 178.048 176.000 -0.175 0.000 0.964 413 Q CA 1.684 57.416 55.803 -0.118 0.000 0.855 413 Q CB -0.105 28.578 28.738 -0.091 0.000 0.918 413 Q HN 0.881 nan 8.270 nan 0.000 0.444 414 I N -4.665 115.725 120.570 -0.301 0.000 3.860 414 I HA 0.371 4.539 4.170 -0.002 0.000 0.319 414 I C 0.991 177.000 176.117 -0.179 0.000 1.279 414 I CA 0.740 61.870 61.300 -0.282 0.000 1.220 414 I CB 0.314 38.034 38.000 -0.467 0.000 1.027 414 I HN 0.121 nan 8.210 nan 0.000 0.428 415 G N 2.191 110.905 108.800 -0.144 0.000 2.141 415 G HA2 -0.199 3.759 3.960 -0.002 0.000 0.231 415 G HA3 -0.199 3.759 3.960 -0.002 0.000 0.231 415 G C 0.001 174.854 174.900 -0.078 0.000 0.984 415 G CA -0.015 45.030 45.100 -0.091 0.000 0.660 415 G HN 0.428 nan 8.290 nan 0.000 0.525 416 I N 2.923 123.440 120.570 -0.089 0.000 2.325 416 I HA 0.283 4.452 4.170 -0.002 0.000 0.291 416 I C -1.544 174.543 176.117 -0.049 0.000 1.019 416 I CA -2.222 59.039 61.300 -0.064 0.000 1.302 416 I CB 1.332 39.303 38.000 -0.048 0.000 1.401 416 I HN -0.068 nan 8.210 nan 0.000 0.485 417 P HA 0.055 nan 4.420 nan 0.000 0.271 417 P C -0.402 176.868 177.300 -0.050 0.000 1.220 417 P CA -0.039 63.042 63.100 -0.032 0.000 0.768 417 P CB 1.058 32.745 31.700 -0.022 0.000 0.848 418 V N 1.407 121.303 119.914 -0.030 0.000 2.405 418 V HA 0.240 4.359 4.120 -0.002 0.000 0.253 418 V C -1.675 174.431 176.094 0.021 0.000 0.963 418 V CA -1.722 60.538 62.300 -0.066 0.000 1.003 418 V CB 0.952 32.746 31.823 -0.048 0.000 1.251 418 V HN 0.300 nan 8.190 nan 0.000 0.520 419 P HA -0.178 nan 4.420 nan 0.000 0.215 419 P C 1.594 178.959 177.300 0.108 0.000 1.153 419 P CA 2.656 65.800 63.100 0.072 0.000 0.853 419 P CB 0.112 31.854 31.700 0.070 0.000 0.788 420 T N -4.495 110.129 114.554 0.117 0.000 2.978 420 T HA -0.013 4.336 4.350 -0.002 0.000 0.262 420 T C 1.757 176.645 174.700 0.313 0.000 1.063 420 T CA 0.438 62.645 62.100 0.179 0.000 1.140 420 T CB -1.033 67.938 68.868 0.171 0.000 0.886 420 T HN -0.196 nan 8.240 nan 0.000 0.470 421 F N 3.091 123.078 119.950 0.061 0.000 2.186 421 F HA 0.049 4.575 4.527 -0.002 0.000 0.299 421 F C 3.022 178.862 175.800 0.068 0.000 1.090 421 F CA 0.470 58.505 58.000 0.059 0.000 1.307 421 F CB -1.076 37.959 39.000 0.059 0.000 1.019 421 F HN 0.410 nan 8.300 nan 0.000 0.489 422 S N -0.091 115.766 115.700 0.262 0.000 2.414 422 S HA 0.014 4.483 4.470 -0.002 0.000 0.227 422 S C 2.220 176.918 174.600 0.163 0.000 1.022 422 S CA 0.619 58.928 58.200 0.181 0.000 0.958 422 S CB -0.774 62.510 63.200 0.140 0.000 0.797 422 S HN 0.183 nan 8.310 nan 0.000 0.493 423 A N 1.946 124.861 122.820 0.158 0.000 1.969 423 A HA 0.352 4.671 4.320 -0.002 0.000 0.218 423 A C 2.482 180.168 177.584 0.170 0.000 1.169 423 A CA 1.530 53.655 52.037 0.148 0.000 0.635 423 A CB -1.352 17.717 19.000 0.114 0.000 0.810 423 A HN 0.838 nan 8.150 nan 0.000 0.445 424 A N -0.477 122.439 122.820 0.159 0.000 1.902 424 A HA 0.000 4.319 4.320 -0.002 0.000 0.217 424 A C 2.209 179.922 177.584 0.214 0.000 1.181 424 A CA 1.777 53.909 52.037 0.158 0.000 0.623 424 A CB -0.868 18.178 19.000 0.078 0.000 0.818 424 A HN 0.375 nan 8.150 nan 0.000 0.443 425 V N -0.169 119.848 119.914 0.173 0.000 2.358 425 V HA -0.220 3.898 4.120 -0.002 0.000 0.246 425 V C 3.036 179.262 176.094 0.220 0.000 1.047 425 V CA 1.870 64.279 62.300 0.182 0.000 1.035 425 V CB -1.206 30.699 31.823 0.136 0.000 0.658 425 V HN 0.604 nan 8.190 nan 0.000 0.452 426 A N -1.038 121.900 122.820 0.196 0.000 1.972 426 A HA -0.255 4.064 4.320 -0.002 0.000 0.219 426 A C 2.152 179.865 177.584 0.215 0.000 1.169 426 A CA 2.026 54.169 52.037 0.178 0.000 0.635 426 A CB -0.676 18.417 19.000 0.155 0.000 0.810 426 A HN 0.673 nan 8.150 nan 0.000 0.446 427 Y N -1.679 118.698 120.300 0.129 0.000 2.243 427 Y HA -0.164 4.385 4.550 -0.002 0.000 0.293 427 Y C 2.178 178.173 175.900 0.159 0.000 1.124 427 Y CA 1.744 59.919 58.100 0.124 0.000 1.159 427 Y CB -0.548 37.969 38.460 0.094 0.000 1.008 427 Y HN 0.383 nan 8.280 nan 0.000 0.527 428 Y N 1.301 121.696 120.300 0.159 0.000 2.128 428 Y HA -0.259 4.289 4.550 -0.003 0.000 0.284 428 Y C 1.957 177.859 175.900 0.004 0.000 1.154 428 Y CA 2.328 60.463 58.100 0.057 0.000 1.149 428 Y CB -0.501 38.019 38.460 0.100 0.000 0.976 428 Y HN 0.162 nan 8.280 nan 0.000 0.505 429 D N -1.149 119.304 120.400 0.088 0.000 2.312 429 D HA -0.083 4.555 4.640 -0.002 0.000 0.211 429 D C 2.099 178.356 176.300 -0.072 0.000 0.964 429 D CA 1.177 55.175 54.000 -0.003 0.000 0.877 429 D CB 0.083 40.940 40.800 0.095 0.000 0.924 429 D HN 0.329 nan 8.370 nan 0.000 0.515 430 S N -0.442 115.214 115.700 -0.073 0.000 2.404 430 S HA -0.072 4.396 4.470 -0.002 0.000 0.223 430 S C 1.723 176.222 174.600 -0.167 0.000 1.040 430 S CA -0.136 58.012 58.200 -0.087 0.000 0.957 430 S CB -0.100 63.085 63.200 -0.026 0.000 0.826 430 S HN 0.253 nan 8.310 nan 0.000 0.491 431 Y N 3.473 123.507 120.300 -0.444 0.000 2.274 431 Y HA -0.092 4.457 4.550 -0.002 0.000 0.290 431 Y C 2.197 177.892 175.900 -0.341 0.000 1.145 431 Y CA 1.398 59.217 58.100 -0.469 0.000 1.203 431 Y CB -0.070 37.940 38.460 -0.751 0.000 0.984 431 Y HN 0.194 nan 8.280 nan 0.000 0.533 432 R N -0.012 120.278 120.500 -0.349 0.000 2.317 432 R HA 0.396 4.735 4.340 -0.002 0.000 0.208 432 R C 0.172 176.322 176.300 -0.250 0.000 0.914 432 R CA 0.471 56.364 56.100 -0.345 0.000 1.060 432 R CB -0.184 29.871 30.300 -0.410 0.000 1.015 432 R HN 0.153 nan 8.270 nan 0.000 0.498 433 A N 1.042 123.732 122.820 -0.216 0.000 2.269 433 A HA 0.595 4.913 4.320 -0.002 0.000 0.302 433 A C 1.052 178.552 177.584 -0.140 0.000 1.266 433 A CA -0.116 51.835 52.037 -0.142 0.000 0.894 433 A CB 0.977 19.916 19.000 -0.102 0.000 1.147 433 A HN 0.399 nan 8.150 nan 0.000 0.537 434 A N 2.846 125.597 122.820 -0.114 0.000 2.015 434 A HA 0.314 4.633 4.320 -0.002 0.000 0.219 434 A C 0.735 178.274 177.584 -0.075 0.000 1.163 434 A CA 1.387 53.364 52.037 -0.101 0.000 0.646 434 A CB -0.080 18.873 19.000 -0.077 0.000 0.806 434 A HN 0.935 nan 8.150 nan 0.000 0.448 435 V N 0.221 120.098 119.914 -0.061 0.000 2.638 435 V HA 0.511 4.630 4.120 -0.002 0.000 0.306 435 V C -0.466 175.605 176.094 -0.038 0.000 1.052 435 V CA -0.481 61.793 62.300 -0.043 0.000 0.885 435 V CB 1.590 33.394 31.823 -0.032 0.000 0.999 435 V HN 0.341 nan 8.190 nan 0.000 0.424 436 L N 5.109 126.314 121.223 -0.030 0.000 2.286 436 L HA 0.607 4.946 4.340 -0.002 0.000 0.265 436 L C -1.517 175.345 176.870 -0.013 0.000 1.012 436 L CA -1.691 53.137 54.840 -0.021 0.000 0.818 436 L CB 2.899 44.947 42.059 -0.019 0.000 1.337 436 L HN 0.432 nan 8.230 nan 0.000 0.438 437 P HA 0.018 nan 4.420 nan 0.000 0.256 437 P C 0.583 177.876 177.300 -0.011 0.000 1.335 437 P CA 0.192 63.286 63.100 -0.010 0.000 0.808 437 P CB 0.303 31.999 31.700 -0.007 0.000 1.305 438 A N 1.713 124.530 122.820 -0.005 0.000 2.172 438 A HA -0.167 4.152 4.320 -0.002 0.000 0.216 438 A C 2.096 179.675 177.584 -0.008 0.000 1.154 438 A CA 1.114 53.150 52.037 -0.001 0.000 0.701 438 A CB -1.018 17.987 19.000 0.009 0.000 0.789 438 A HN 0.328 nan 8.150 nan 0.000 0.465 439 N N 0.637 119.328 118.700 -0.014 0.000 2.104 439 N HA -0.188 4.551 4.740 -0.002 0.000 0.190 439 N C 1.507 176.983 175.510 -0.056 0.000 1.024 439 N CA 1.748 54.783 53.050 -0.026 0.000 0.853 439 N CB -0.776 37.696 38.487 -0.026 0.000 1.008 439 N HN 0.402 nan 8.380 nan 0.000 0.424 440 L N 0.814 122.002 121.223 -0.058 0.000 2.093 440 L HA 0.139 4.477 4.340 -0.002 0.000 0.208 440 L C 2.276 179.086 176.870 -0.099 0.000 1.085 440 L CA 1.014 55.799 54.840 -0.092 0.000 0.755 440 L CB -0.526 41.490 42.059 -0.071 0.000 0.904 440 L HN 0.104 nan 8.230 nan 0.000 0.435 441 I N -0.769 119.770 120.570 -0.053 0.000 2.226 441 I HA -0.278 3.891 4.170 -0.002 0.000 0.245 441 I C 2.413 178.495 176.117 -0.058 0.000 1.100 441 I CA 0.921 62.200 61.300 -0.036 0.000 1.374 441 I CB -0.360 37.638 38.000 -0.003 0.000 1.057 441 I HN 0.367 nan 8.210 nan 0.000 0.413 442 Q N 0.415 120.192 119.800 -0.039 0.000 2.167 442 Q HA -0.127 4.212 4.340 -0.002 0.000 0.202 442 Q C 2.430 178.407 176.000 -0.040 0.000 0.970 442 Q CA 1.691 57.494 55.803 0.000 0.000 0.855 442 Q CB -0.327 28.449 28.738 0.064 0.000 0.911 442 Q HN 0.573 nan 8.270 nan 0.000 0.438 443 A N 0.850 123.574 122.820 -0.160 0.000 1.898 443 A HA -0.215 4.103 4.320 -0.002 0.000 0.216 443 A C 2.103 179.401 177.584 -0.477 0.000 1.181 443 A CA 1.381 53.193 52.037 -0.376 0.000 0.620 443 A CB -0.464 18.184 19.000 -0.585 0.000 0.819 443 A HN 0.359 nan 8.150 nan 0.000 0.442 444 Q N -0.560 119.029 119.800 -0.351 0.000 2.061 444 Q HA -0.188 4.151 4.340 -0.002 0.000 0.204 444 Q C 2.345 178.020 176.000 -0.541 0.000 0.984 444 Q CA 1.795 57.416 55.803 -0.303 0.000 0.846 444 Q CB -0.207 28.481 28.738 -0.083 0.000 0.902 444 Q HN 0.609 nan 8.270 nan 0.000 0.421 445 R N 0.275 120.463 120.500 -0.520 0.000 2.096 445 R HA -0.158 4.181 4.340 -0.002 0.000 0.235 445 R C 1.799 177.917 176.300 -0.305 0.000 1.127 445 R CA 1.487 57.173 56.100 -0.690 0.000 0.968 445 R CB -0.168 29.983 30.300 -0.249 0.000 0.861 445 R HN 0.278 nan 8.270 nan 0.000 0.440 446 D N -0.265 120.119 120.400 -0.027 0.000 2.149 446 D HA -0.166 4.473 4.640 -0.002 0.000 0.201 446 D C 1.643 178.111 176.300 0.279 0.000 0.972 446 D CA 0.886 55.053 54.000 0.279 0.000 0.835 446 D CB -0.015 41.169 40.800 0.640 0.000 0.966 446 D HN 0.234 nan 8.370 nan 0.000 0.476 447 Y N -0.118 120.110 120.300 -0.119 0.000 2.089 447 Y HA -0.243 4.305 4.550 -0.002 0.000 0.282 447 Y C 1.957 177.904 175.900 0.078 0.000 1.139 447 Y CA 2.105 60.172 58.100 -0.054 0.000 1.123 447 Y CB -0.324 37.903 38.460 -0.388 0.000 0.980 447 Y HN 0.112 nan 8.280 nan 0.000 0.493 448 F N -1.319 118.855 119.950 0.374 0.000 2.512 448 F HA 0.354 4.880 4.527 -0.002 0.000 0.296 448 F C 1.671 177.571 175.800 0.166 0.000 1.110 448 F CA 0.829 58.989 58.000 0.266 0.000 1.446 448 F CB -0.834 38.255 39.000 0.149 0.000 1.092 448 F HN -0.069 nan 8.300 nan 0.000 0.554 449 G N -1.028 107.794 108.800 0.037 0.000 3.342 449 G HA2 0.408 4.367 3.960 -0.002 0.000 0.252 449 G HA3 0.408 4.367 3.960 -0.002 0.000 0.252 449 G C 0.851 175.502 174.900 -0.415 0.000 1.011 449 G CA -0.003 45.048 45.100 -0.082 0.000 0.869 449 G HN 0.840 nan 8.290 nan 0.000 0.514 450 A N 0.572 123.298 122.820 -0.156 0.000 2.822 450 A HA -0.233 4.085 4.320 -0.002 0.000 0.287 450 A C 1.245 178.680 177.584 -0.248 0.000 1.479 450 A CA 1.114 53.031 52.037 -0.201 0.000 0.779 450 A CB -2.450 16.306 19.000 -0.406 0.000 1.022 450 A HN 0.543 nan 8.150 nan 0.000 0.532 451 H N 0.276 119.355 119.070 0.016 0.000 2.547 451 H HA 0.093 4.647 4.556 -0.003 0.000 0.272 451 H C 1.443 176.806 175.328 0.059 0.000 0.989 451 H CA 2.284 58.342 56.048 0.016 0.000 1.214 451 H CB -0.192 29.566 29.762 -0.007 0.000 1.389 451 H HN 1.649 nan 8.280 nan 0.000 0.577 452 T N -1.327 113.365 114.554 0.230 0.000 0.541 452 T HA -0.205 4.144 4.350 -0.002 0.000 0.774 452 T C -0.609 174.238 174.700 0.245 0.000 0.992 452 T CA 0.489 62.696 62.100 0.179 0.000 4.077 452 T CB -1.432 67.453 68.868 0.028 0.000 2.303 452 T HN 0.580 nan 8.240 nan 0.000 0.398 453 Y N -1.171 119.271 120.300 0.236 0.000 2.655 453 Y HA 0.865 5.413 4.550 -0.002 0.000 0.336 453 Y C -0.439 175.621 175.900 0.267 0.000 1.154 453 Y CA -1.659 56.569 58.100 0.214 0.000 1.055 453 Y CB 1.291 39.883 38.460 0.221 0.000 1.295 453 Y HN 0.911 nan 8.280 nan 0.000 0.465 454 K N 1.410 122.049 120.400 0.398 0.000 2.166 454 K HA 0.648 4.966 4.320 -0.002 0.000 0.245 454 K C -0.915 175.919 176.600 0.389 0.000 0.967 454 K CA -1.105 55.392 56.287 0.351 0.000 0.863 454 K CB 2.053 34.678 32.500 0.208 0.000 1.107 454 K HN 0.677 nan 8.250 nan 0.000 0.436 455 R N 0.933 121.599 120.500 0.277 0.000 2.832 455 R HA 0.338 4.677 4.340 -0.002 0.000 0.271 455 R C 1.170 177.518 176.300 0.080 0.000 0.996 455 R CA -0.527 55.645 56.100 0.120 0.000 0.977 455 R CB 1.023 31.264 30.300 -0.098 0.000 1.168 455 R HN 0.685 nan 8.270 nan 0.000 0.482 456 I N -1.770 118.821 120.570 0.035 0.000 3.578 456 I HA 0.078 4.247 4.170 -0.002 0.000 0.295 456 I C 0.219 176.345 176.117 0.014 0.000 1.280 456 I CA 0.693 62.008 61.300 0.025 0.000 1.347 456 I CB 0.024 38.030 38.000 0.009 0.000 1.051 456 I HN 0.525 nan 8.210 nan 0.000 0.460 457 D N 1.226 121.627 120.400 0.002 0.000 2.500 457 D HA 0.143 4.781 4.640 -0.002 0.000 0.217 457 D C 0.183 176.489 176.300 0.011 0.000 1.159 457 D CA -0.187 53.811 54.000 -0.003 0.000 0.828 457 D CB 0.271 41.056 40.800 -0.025 0.000 1.039 457 D HN 0.639 nan 8.370 nan 0.000 0.512 458 K N -0.838 119.586 120.400 0.040 0.000 2.597 458 K HA 0.391 4.710 4.320 -0.002 0.000 0.282 458 K C -0.947 175.759 176.600 0.177 0.000 0.975 458 K CA -0.840 55.502 56.287 0.092 0.000 0.867 458 K CB 1.533 34.090 32.500 0.094 0.000 1.465 458 K HN -0.324 nan 8.250 nan 0.000 0.417 459 E N 0.516 120.813 120.200 0.161 0.000 2.373 459 E HA 0.528 4.877 4.350 -0.002 0.000 0.263 459 E C 0.531 177.231 176.600 0.166 0.000 1.073 459 E CA 0.692 57.176 56.400 0.140 0.000 0.894 459 E CB 1.143 30.883 29.700 0.066 0.000 1.008 459 E HN 0.922 nan 8.360 nan 0.000 0.420 460 G N -0.437 108.393 108.800 0.051 0.000 2.423 460 G HA2 -0.066 3.893 3.960 -0.002 0.000 0.684 460 G HA3 -0.066 3.893 3.960 -0.002 0.000 0.684 460 G C -1.216 173.493 174.900 -0.319 0.000 1.309 460 G CA -0.635 44.336 45.100 -0.215 0.000 0.950 460 G HN 0.367 nan 8.290 nan 0.000 0.587 461 V N 0.384 119.955 119.914 -0.571 0.000 2.547 461 V HA 0.861 4.980 4.120 -0.002 0.000 0.299 461 V C -0.353 175.244 176.094 -0.829 0.000 1.040 461 V CA -0.391 61.651 62.300 -0.430 0.000 0.913 461 V CB 1.383 33.066 31.823 -0.233 0.000 0.992 461 V HN 0.678 nan 8.190 nan 0.000 0.449 462 F N 2.231 121.953 119.950 -0.380 0.000 2.588 462 F HA 0.656 5.182 4.527 -0.003 0.000 0.314 462 F C -0.328 175.153 175.800 -0.532 0.000 1.069 462 F CA -0.695 56.999 58.000 -0.510 0.000 0.931 462 F CB 1.984 40.529 39.000 -0.758 0.000 1.260 462 F HN 0.597 nan 8.300 nan 0.000 0.465 463 H N -0.189 118.789 119.070 -0.153 0.000 2.856 463 H HA 0.603 5.158 4.556 -0.002 0.000 0.355 463 H C -1.449 173.909 175.328 0.050 0.000 1.079 463 H CA -0.390 55.654 56.048 -0.007 0.000 1.240 463 H CB 1.858 31.614 29.762 -0.011 0.000 1.701 463 H HN 0.558 nan 8.280 nan 0.000 0.527 464 T N 4.100 118.364 114.554 -0.483 0.000 2.932 464 T HA 0.271 4.619 4.350 -0.002 0.000 0.289 464 T C -0.688 173.558 174.700 -0.758 0.000 1.039 464 T CA -0.952 60.773 62.100 -0.625 0.000 1.024 464 T CB 1.136 69.469 68.868 -0.892 0.000 1.090 464 T HN 0.517 nan 8.240 nan 0.000 0.496 465 E N 1.899 121.771 120.200 -0.547 0.000 2.042 465 E HA 0.117 4.465 4.350 -0.002 0.000 0.260 465 E C -0.148 176.249 176.600 -0.338 0.000 0.975 465 E CA -0.191 56.014 56.400 -0.325 0.000 0.799 465 E CB 0.408 29.989 29.700 -0.198 0.000 1.131 465 E HN 0.705 nan 8.360 nan 0.000 0.423 466 W N 1.618 122.745 121.300 -0.289 0.000 2.465 466 W HA -0.060 4.599 4.660 -0.002 0.000 0.268 466 W C 1.475 177.883 176.519 -0.185 0.000 1.242 466 W CA 0.029 57.241 57.345 -0.222 0.000 1.248 466 W CB -0.369 28.933 29.460 -0.264 0.000 1.118 466 W HN 0.387 nan 8.180 nan 0.000 0.587 467 L N 0.118 121.293 121.223 -0.080 0.000 1.950 467 L HA -0.127 4.212 4.340 -0.002 0.000 0.210 467 L C 1.333 178.200 176.870 -0.006 0.000 1.079 467 L CA 1.589 56.408 54.840 -0.034 0.000 0.754 467 L CB -1.385 40.635 42.059 -0.066 0.000 0.889 467 L HN -0.071 nan 8.230 nan 0.000 0.433 468 D N 0.000 120.377 120.400 -0.038 0.000 6.856 468 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 468 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 468 D CB 0.000 40.780 40.800 -0.034 0.000 0.688 468 D HN 0.000 nan 8.370 nan 0.000 0.683