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 2wgs_1_C DATA FIRST_RESID 4 DATA SEQUENCE KTPDDVFKLA KDEKVEYVDV RFCDLPGIMQ HFTIPASAFD KSVFDDGLAF DATA SEQUENCE DGSSIRGFQX XXXSDMLLLP DPETARIDPF RAAKTLNINF FVHDPFTLEP DATA SEQUENCE YSRDPRNIAR KAENYLISTG IADTAYFGAE AEFYIFDSVS FDSRANGSFY DATA SEQUENCE EVDAISGWWN TGAATEADGS PNRGYKVRHK GGYFPVAPND QYVDLRDKML DATA SEQUENCE TNLINSGFIL EKGHHEVGSG GQAEINYQFN SLLHAADDMQ LYKYIIKNTA DATA SEQUENCE WQNGKTVTFM PKPLFGDNGS GMHCHQSLWK DGAPLMYDET GYAGLSDTAR DATA SEQUENCE HYIGGLLHHA PSLLAFTNPT VNSYKRLVPG YEAPINLVYS QRNRSACVRI DATA SEQUENCE PITGSNPKAK RLEFRSPDSS GNPYLAFSAM LMAGLDGIKN KIEPQAPVDK DATA SEQUENCE DXXXXXXXXA ASIPQTPTQL SDVIDRLEAD HEYLTEGGVF TNDLIETWIS DATA SEQUENCE FKRENEIEPV NIRPHPYEFA LYYDV 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.549 176.600 -0.085 0.000 0.988 4 K CA 0.000 56.243 56.287 -0.073 0.000 0.838 4 K CB 0.000 32.444 32.500 -0.093 0.000 1.064 5 T N -1.166 113.316 114.554 -0.120 0.000 2.950 5 T HA 0.427 4.775 4.350 -0.003 0.000 0.288 5 T C -2.141 172.359 174.700 -0.333 0.000 1.035 5 T CA -2.102 59.891 62.100 -0.179 0.000 1.028 5 T CB 1.744 70.527 68.868 -0.141 0.000 1.109 5 T HN 0.082 nan 8.240 nan 0.000 0.514 6 P HA -0.145 nan 4.420 nan 0.000 0.216 6 P C 1.162 178.018 177.300 -0.739 0.000 1.157 6 P CA 1.223 63.646 63.100 -1.129 0.000 0.880 6 P CB -0.003 30.955 31.700 -1.237 0.000 0.791 7 D N -0.838 119.395 120.400 -0.278 0.000 2.144 7 D HA -0.156 4.482 4.640 -0.003 0.000 0.199 7 D C 1.485 177.759 176.300 -0.043 0.000 0.984 7 D CA 1.068 55.060 54.000 -0.013 0.000 0.834 7 D CB -0.589 40.221 40.800 0.018 0.000 0.955 7 D HN 0.214 nan 8.370 nan 0.000 0.465 8 D N 0.493 120.828 120.400 -0.109 0.000 2.133 8 D HA -0.123 4.515 4.640 -0.003 0.000 0.195 8 D C 2.307 178.563 176.300 -0.073 0.000 0.997 8 D CA 0.588 54.542 54.000 -0.077 0.000 0.840 8 D CB -0.180 40.566 40.800 -0.090 0.000 0.947 8 D HN 0.123 nan 8.370 nan 0.000 0.452 9 V N 0.771 120.586 119.914 -0.166 0.000 2.358 9 V HA -0.208 3.910 4.120 -0.003 0.000 0.246 9 V C 2.211 178.309 176.094 0.007 0.000 1.047 9 V CA 1.183 63.419 62.300 -0.107 0.000 1.035 9 V CB -0.604 31.160 31.823 -0.098 0.000 0.658 9 V HN 0.023 nan 8.190 nan 0.000 0.452 10 F N 0.753 120.777 119.950 0.122 0.000 2.216 10 F HA -0.110 4.415 4.527 -0.003 0.000 0.300 10 F C 2.355 178.199 175.800 0.073 0.000 1.085 10 F CA 1.607 59.679 58.000 0.121 0.000 1.326 10 F CB -0.680 38.338 39.000 0.031 0.000 1.027 10 F HN 0.089 nan 8.300 nan 0.000 0.497 11 K N 0.385 120.902 120.400 0.195 0.000 2.057 11 K HA -0.170 4.148 4.320 -0.003 0.000 0.206 11 K C 2.159 178.806 176.600 0.079 0.000 1.050 11 K CA 0.991 57.344 56.287 0.110 0.000 0.935 11 K CB -0.420 32.116 32.500 0.059 0.000 0.715 11 K HN 0.205 nan 8.250 nan 0.000 0.439 12 L N 1.190 122.449 121.223 0.061 0.000 2.046 12 L HA -0.121 4.217 4.340 -0.003 0.000 0.208 12 L C 2.212 179.115 176.870 0.055 0.000 1.077 12 L CA 2.110 56.972 54.840 0.036 0.000 0.747 12 L CB -0.728 41.336 42.059 0.008 0.000 0.896 12 L HN 0.232 nan 8.230 nan 0.000 0.432 13 A N -0.739 122.146 122.820 0.107 0.000 1.883 13 A HA -0.277 4.041 4.320 -0.003 0.000 0.217 13 A C 2.479 180.122 177.584 0.099 0.000 1.186 13 A CA 2.140 54.250 52.037 0.122 0.000 0.624 13 A CB -0.618 18.534 19.000 0.252 0.000 0.822 13 A HN 0.490 nan 8.150 nan 0.000 0.444 14 K N -0.787 119.680 120.400 0.113 0.000 2.025 14 K HA -0.159 4.159 4.320 -0.003 0.000 0.207 14 K C 1.522 178.147 176.600 0.042 0.000 1.049 14 K CA 1.497 57.828 56.287 0.073 0.000 0.933 14 K CB -0.183 32.362 32.500 0.075 0.000 0.714 14 K HN 0.367 nan 8.250 nan 0.000 0.438 15 D N 0.843 121.266 120.400 0.039 0.000 2.123 15 D HA -0.147 4.491 4.640 -0.003 0.000 0.196 15 D C 1.474 177.782 176.300 0.012 0.000 0.992 15 D CA 1.114 55.127 54.000 0.021 0.000 0.833 15 D CB 0.013 40.823 40.800 0.016 0.000 0.954 15 D HN 0.221 nan 8.370 nan 0.000 0.455 16 E N 0.234 120.441 120.200 0.013 0.000 2.489 16 E HA 0.013 4.361 4.350 -0.003 0.000 0.193 16 E C 0.077 176.676 176.600 -0.002 0.000 1.057 16 E CA -0.026 56.375 56.400 0.001 0.000 0.866 16 E CB 0.248 29.945 29.700 -0.004 0.000 0.916 16 E HN 0.266 nan 8.360 nan 0.000 0.500 17 K N 0.305 120.708 120.400 0.004 0.000 3.148 17 K HA -0.145 4.173 4.320 -0.003 0.000 0.267 17 K C -0.460 176.125 176.600 -0.024 0.000 0.996 17 K CA 0.028 56.311 56.287 -0.006 0.000 0.737 17 K CB -1.566 30.927 32.500 -0.011 0.000 1.308 17 K HN -0.060 nan 8.250 nan 0.000 0.470 18 V N 1.220 121.126 119.914 -0.014 0.000 2.599 18 V HA -0.085 4.033 4.120 -0.003 0.000 0.300 18 V C 1.762 177.804 176.094 -0.088 0.000 1.034 18 V CA 0.777 63.057 62.300 -0.034 0.000 1.115 18 V CB 1.407 33.224 31.823 -0.010 0.000 0.934 18 V HN 0.440 nan 8.190 nan 0.000 0.485 19 E N 2.982 123.074 120.200 -0.180 0.000 2.201 19 E HA 0.077 4.425 4.350 -0.003 0.000 0.193 19 E C -0.557 175.676 176.600 -0.611 0.000 0.957 19 E CA 0.349 56.490 56.400 -0.432 0.000 0.858 19 E CB 0.447 29.810 29.700 -0.563 0.000 0.816 19 E HN 0.701 nan 8.360 nan 0.000 0.475 20 Y N -0.963 119.342 120.300 0.008 0.000 2.576 20 Y HA 0.457 5.005 4.550 -0.003 0.000 0.346 20 Y C -0.578 175.287 175.900 -0.058 0.000 1.018 20 Y CA -1.157 56.939 58.100 -0.006 0.000 1.050 20 Y CB 1.901 40.362 38.460 0.002 0.000 1.280 20 Y HN -0.343 nan 8.280 nan 0.000 0.474 21 V N 1.687 121.658 119.914 0.096 0.000 2.487 21 V HA 0.290 4.408 4.120 -0.003 0.000 0.298 21 V C -1.134 174.893 176.094 -0.111 0.000 1.028 21 V CA -0.818 61.418 62.300 -0.106 0.000 0.860 21 V CB 1.756 33.393 31.823 -0.310 0.000 0.991 21 V HN 0.691 nan 8.190 nan 0.000 0.427 22 D N 3.338 123.659 120.400 -0.132 0.000 2.317 22 D HA 0.397 5.035 4.640 -0.003 0.000 0.234 22 D C -0.456 175.697 176.300 -0.245 0.000 1.112 22 D CA -0.061 53.845 54.000 -0.156 0.000 0.840 22 D CB 1.609 42.363 40.800 -0.077 0.000 1.078 22 D HN 0.276 nan 8.370 nan 0.000 0.486 23 V N 5.832 125.434 119.914 -0.520 0.000 2.372 23 V HA 0.319 4.437 4.120 -0.003 0.000 0.261 23 V C 0.573 176.355 176.094 -0.521 0.000 1.055 23 V CA -0.322 61.504 62.300 -0.791 0.000 0.930 23 V CB 0.286 31.082 31.823 -1.712 0.000 1.031 23 V HN 0.407 nan 8.190 nan 0.000 0.479 24 R N 5.216 125.620 120.500 -0.161 0.000 2.589 24 R HA 0.801 5.139 4.340 -0.003 0.000 0.293 24 R C -0.948 175.408 176.300 0.094 0.000 0.963 24 R CA -0.441 55.592 56.100 -0.111 0.000 0.905 24 R CB 2.080 32.289 30.300 -0.151 0.000 1.144 24 R HN 0.691 nan 8.270 nan 0.000 0.459 25 F N -1.670 118.215 119.950 -0.109 0.000 2.668 25 F HA 0.513 5.038 4.527 -0.003 0.000 0.309 25 F C -0.905 174.853 175.800 -0.070 0.000 1.117 25 F CA -1.398 56.548 58.000 -0.088 0.000 0.951 25 F CB 0.824 39.788 39.000 -0.060 0.000 1.323 25 F HN 0.414 nan 8.300 nan 0.000 0.451 26 C N 3.298 122.613 119.300 0.024 0.000 2.350 26 C HA 0.561 5.019 4.460 -0.003 0.000 0.348 26 C C -0.192 174.833 174.990 0.058 0.000 1.260 26 C CA -0.323 58.677 59.018 -0.030 0.000 1.966 26 C CB -0.295 27.400 27.740 -0.075 0.000 2.380 26 C HN 0.951 nan 8.230 nan 0.000 0.535 27 D N 3.712 124.132 120.400 0.033 0.000 2.423 27 D HA 0.087 4.725 4.640 -0.003 0.000 0.255 27 D C 0.926 177.278 176.300 0.087 0.000 1.174 27 D CA -0.663 53.391 54.000 0.090 0.000 1.008 27 D CB 0.415 41.254 40.800 0.065 0.000 1.101 27 D HN 0.369 nan 8.370 nan 0.000 0.516 28 L N 0.531 121.803 121.223 0.081 0.000 1.970 28 L HA -0.042 4.296 4.340 -0.003 0.000 0.212 28 L C -0.847 176.129 176.870 0.177 0.000 1.071 28 L CA 1.910 56.817 54.840 0.111 0.000 0.751 28 L CB -1.584 40.493 42.059 0.029 0.000 0.889 28 L HN 0.477 nan 8.230 nan 0.000 0.432 29 P HA -0.025 nan 4.420 nan 0.000 0.220 29 P C 0.697 178.091 177.300 0.156 0.000 1.148 29 P CA 1.949 65.067 63.100 0.032 0.000 0.803 29 P CB 0.010 31.671 31.700 -0.065 0.000 0.782 30 G N -1.710 107.161 108.800 0.118 0.000 2.200 30 G HA2 -0.089 3.869 3.960 -0.003 0.000 0.145 30 G HA3 -0.089 3.869 3.960 -0.003 0.000 0.145 30 G C -0.198 174.734 174.900 0.054 0.000 1.021 30 G CA -0.551 44.617 45.100 0.112 0.000 0.720 30 G HN 0.135 nan 8.290 nan 0.000 0.494 31 I N 2.237 122.824 120.570 0.027 0.000 2.353 31 I HA 0.432 4.600 4.170 -0.003 0.000 0.293 31 I C 0.683 176.762 176.117 -0.064 0.000 0.992 31 I CA -0.690 60.600 61.300 -0.016 0.000 1.268 31 I CB 1.200 39.192 38.000 -0.013 0.000 1.387 31 I HN -0.026 nan 8.210 nan 0.000 0.478 32 M N 5.575 125.114 119.600 -0.101 0.000 2.219 32 M HA 0.174 4.652 4.480 -0.003 0.000 0.353 32 M C 0.213 176.342 176.300 -0.284 0.000 1.304 32 M CA 0.017 55.202 55.300 -0.191 0.000 1.115 32 M CB 0.349 32.831 32.600 -0.197 0.000 1.664 32 M HN 0.440 nan 8.290 nan 0.000 0.459 33 Q N 2.511 122.008 119.800 -0.506 0.000 2.241 33 Q HA 0.632 4.970 4.340 -0.003 0.000 0.262 33 Q C -0.589 175.070 176.000 -0.567 0.000 1.014 33 Q CA -0.466 54.966 55.803 -0.618 0.000 0.885 33 Q CB 2.130 30.183 28.738 -1.142 0.000 1.311 33 Q HN 0.900 nan 8.270 nan 0.000 0.461 34 H N -1.771 117.017 119.070 -0.470 0.000 3.042 34 H HA 0.713 5.267 4.556 -0.004 0.000 0.346 34 H C -1.329 173.928 175.328 -0.119 0.000 1.294 34 H CA -1.003 54.841 56.048 -0.340 0.000 1.141 34 H CB 1.100 30.680 29.762 -0.304 0.000 1.872 34 H HN 0.511 nan 8.280 nan 0.000 0.541 35 F N -0.893 118.825 119.950 -0.387 0.000 2.664 35 F HA 0.823 5.348 4.527 -0.004 0.000 0.317 35 F C -1.507 174.105 175.800 -0.314 0.000 1.108 35 F CA -1.020 56.697 58.000 -0.472 0.000 0.957 35 F CB 1.869 40.558 39.000 -0.518 0.000 1.365 35 F HN 0.642 nan 8.300 nan 0.000 0.475 36 T N 2.607 117.126 114.554 -0.058 0.000 2.863 36 T HA 0.720 5.068 4.350 -0.003 0.000 0.285 36 T C -0.576 174.139 174.700 0.025 0.000 1.009 36 T CA -0.541 61.499 62.100 -0.100 0.000 0.989 36 T CB 1.650 70.429 68.868 -0.149 0.000 1.004 36 T HN 0.801 nan 8.240 nan 0.000 0.455 37 I N 0.010 120.603 120.570 0.038 0.000 2.785 37 I HA 0.751 4.919 4.170 -0.003 0.000 0.302 37 I C -2.857 173.398 176.117 0.229 0.000 1.069 37 I CA -3.358 58.022 61.300 0.134 0.000 1.045 37 I CB 2.344 40.437 38.000 0.155 0.000 1.236 37 I HN 0.288 nan 8.210 nan 0.000 0.429 38 P HA 0.108 nan 4.420 nan 0.000 0.271 38 P C 0.440 177.871 177.300 0.217 0.000 1.218 38 P CA -0.123 63.177 63.100 0.332 0.000 0.780 38 P CB 1.363 33.207 31.700 0.240 0.000 0.901 39 A N 3.303 126.206 122.820 0.139 0.000 1.908 39 A HA -0.207 4.111 4.320 -0.003 0.000 0.218 39 A C 2.179 179.879 177.584 0.193 0.000 1.181 39 A CA 2.422 54.546 52.037 0.144 0.000 0.627 39 A CB -1.836 17.197 19.000 0.054 0.000 0.818 39 A HN 0.664 nan 8.150 nan 0.000 0.445 40 S N -0.465 115.308 115.700 0.122 0.000 2.493 40 S HA 0.114 4.582 4.470 -0.003 0.000 0.243 40 S C 1.420 176.093 174.600 0.122 0.000 0.991 40 S CA 1.149 59.410 58.200 0.102 0.000 0.957 40 S CB -0.405 62.834 63.200 0.064 0.000 0.756 40 S HN 1.049 nan 8.310 nan 0.000 0.521 41 A N -0.149 122.775 122.820 0.173 0.000 2.430 41 A HA 0.515 4.833 4.320 -0.003 0.000 0.243 41 A C 0.122 177.859 177.584 0.255 0.000 1.254 41 A CA -0.541 51.599 52.037 0.171 0.000 0.914 41 A CB -0.245 18.850 19.000 0.159 0.000 0.998 41 A HN 0.490 nan 8.150 nan 0.000 0.515 42 F N 2.628 122.660 119.950 0.137 0.000 2.334 42 F HA 0.485 5.010 4.527 -0.003 0.000 0.365 42 F C -0.366 175.593 175.800 0.266 0.000 1.124 42 F CA -1.583 56.547 58.000 0.217 0.000 1.166 42 F CB 0.213 39.354 39.000 0.236 0.000 1.355 42 F HN 0.374 nan 8.300 nan 0.000 0.532 43 D N 2.934 123.255 120.400 -0.132 0.000 2.837 43 D HA 0.284 4.922 4.640 -0.003 0.000 0.294 43 D C 0.635 176.893 176.300 -0.071 0.000 1.158 43 D CA -0.679 53.171 54.000 -0.249 0.000 1.073 43 D CB 0.676 41.375 40.800 -0.168 0.000 1.419 43 D HN 0.186 nan 8.370 nan 0.000 0.584 44 K N -0.311 120.018 120.400 -0.118 0.000 2.103 44 K HA -0.111 4.207 4.320 -0.003 0.000 0.207 44 K C 1.854 178.544 176.600 0.150 0.000 1.048 44 K CA 1.702 58.062 56.287 0.121 0.000 0.930 44 K CB -0.333 32.166 32.500 -0.002 0.000 0.716 44 K HN 0.509 nan 8.250 nan 0.000 0.444 45 S N 0.535 116.271 115.700 0.061 0.000 2.500 45 S HA -0.067 4.401 4.470 -0.003 0.000 0.239 45 S C 1.971 176.617 174.600 0.076 0.000 0.989 45 S CA 0.776 59.012 58.200 0.061 0.000 0.951 45 S CB -0.375 62.845 63.200 0.033 0.000 0.759 45 S HN -0.000 nan 8.310 nan 0.000 0.523 46 V N 0.469 120.428 119.914 0.076 0.000 2.323 46 V HA -0.016 4.102 4.120 -0.003 0.000 0.244 46 V C 2.105 178.178 176.094 -0.034 0.000 1.041 46 V CA 1.591 63.914 62.300 0.039 0.000 1.025 46 V CB -0.960 30.863 31.823 -0.000 0.000 0.656 46 V HN 0.478 nan 8.190 nan 0.000 0.451 47 F N 0.520 120.483 119.950 0.022 0.000 2.259 47 F HA -0.091 4.434 4.527 -0.003 0.000 0.298 47 F C 2.261 178.066 175.800 0.008 0.000 1.088 47 F CA 1.452 59.455 58.000 0.005 0.000 1.358 47 F CB -0.301 38.686 39.000 -0.021 0.000 1.040 47 F HN 0.213 nan 8.300 nan 0.000 0.505 48 D N -0.249 120.256 120.400 0.176 0.000 2.144 48 D HA -0.083 4.555 4.640 -0.003 0.000 0.207 48 D C 1.524 177.848 176.300 0.041 0.000 0.970 48 D CA 1.336 55.391 54.000 0.091 0.000 0.853 48 D CB -0.333 40.510 40.800 0.072 0.000 1.007 48 D HN 0.232 nan 8.370 nan 0.000 0.469 49 D N -0.328 120.097 120.400 0.041 0.000 2.338 49 D HA 0.249 4.887 4.640 -0.003 0.000 0.208 49 D C 1.381 177.692 176.300 0.018 0.000 0.997 49 D CA 0.857 54.868 54.000 0.019 0.000 0.880 49 D CB 0.730 41.544 40.800 0.023 0.000 0.980 49 D HN 0.255 nan 8.370 nan 0.000 0.509 50 G N 0.327 109.155 108.800 0.046 0.000 2.757 50 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.638 50 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.638 50 G C -0.990 173.968 174.900 0.095 0.000 1.344 50 G CA -0.712 44.438 45.100 0.083 0.000 0.855 50 G HN 0.170 nan 8.290 nan 0.000 0.537 51 L N 0.462 121.755 121.223 0.118 0.000 2.322 51 L HA 0.708 5.046 4.340 -0.003 0.000 0.281 51 L C 0.960 177.872 176.870 0.070 0.000 1.014 51 L CA -0.574 54.327 54.840 0.101 0.000 0.815 51 L CB 1.801 43.927 42.059 0.112 0.000 1.247 51 L HN 1.161 nan 8.230 nan 0.000 0.421 52 A N 3.304 126.153 122.820 0.048 0.000 2.354 52 A HA 0.670 4.988 4.320 -0.003 0.000 0.269 52 A C -1.076 176.540 177.584 0.054 0.000 1.109 52 A CA 0.024 52.065 52.037 0.006 0.000 0.800 52 A CB 0.459 19.439 19.000 -0.033 0.000 1.045 52 A HN 0.528 nan 8.150 nan 0.000 0.489 53 F N 0.735 120.549 119.950 -0.226 0.000 2.628 53 F HA 0.353 4.878 4.527 -0.004 0.000 0.309 53 F C -0.480 175.147 175.800 -0.287 0.000 1.108 53 F CA -1.023 56.777 58.000 -0.334 0.000 0.971 53 F CB 1.568 40.304 39.000 -0.440 0.000 1.279 53 F HN 0.722 nan 8.300 nan 0.000 0.441 54 D N 2.414 122.240 120.400 -0.957 0.000 2.586 54 D HA 0.233 4.871 4.640 -0.003 0.000 0.234 54 D C 1.169 177.175 176.300 -0.491 0.000 1.132 54 D CA 1.424 55.021 54.000 -0.671 0.000 0.860 54 D CB 1.112 41.478 40.800 -0.722 0.000 1.159 54 D HN 0.756 nan 8.370 nan 0.000 0.490 55 G N 2.166 110.764 108.800 -0.336 0.000 2.985 55 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.209 55 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.209 55 G C 1.224 175.939 174.900 -0.310 0.000 1.165 55 G CA 0.248 45.166 45.100 -0.303 0.000 0.776 55 G HN 0.484 nan 8.290 nan 0.000 0.541 56 S N -0.101 115.431 115.700 -0.279 0.000 2.486 56 S HA 0.034 4.502 4.470 -0.003 0.000 0.220 56 S C 2.447 176.931 174.600 -0.194 0.000 1.011 56 S CA 1.183 59.223 58.200 -0.268 0.000 0.921 56 S CB 0.011 63.096 63.200 -0.191 0.000 0.785 56 S HN 0.255 nan 8.310 nan 0.000 0.517 57 S N 1.520 117.117 115.700 -0.172 0.000 2.377 57 S HA 0.175 4.643 4.470 -0.003 0.000 0.223 57 S C 1.666 176.363 174.600 0.161 0.000 1.030 57 S CA 0.825 59.015 58.200 -0.016 0.000 0.970 57 S CB -0.318 62.813 63.200 -0.115 0.000 0.830 57 S HN 0.494 nan 8.310 nan 0.000 0.473 58 I N 1.226 121.826 120.570 0.050 0.000 2.394 58 I HA -0.097 4.071 4.170 -0.003 0.000 0.251 58 I C 2.495 178.633 176.117 0.035 0.000 1.136 58 I CA 1.026 62.313 61.300 -0.022 0.000 1.425 58 I CB -0.128 37.694 38.000 -0.296 0.000 1.079 58 I HN 0.164 nan 8.210 nan 0.000 0.425 59 R N 0.192 120.617 120.500 -0.126 0.000 2.210 59 R HA 0.103 4.441 4.340 -0.003 0.000 0.203 59 R C 1.674 177.921 176.300 -0.089 0.000 1.010 59 R CA 0.769 56.757 56.100 -0.188 0.000 1.008 59 R CB 0.142 30.076 30.300 -0.610 0.000 0.923 59 R HN 0.463 nan 8.270 nan 0.000 0.469 60 G N 0.936 109.713 108.800 -0.037 0.000 2.225 60 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.254 60 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.254 60 G C 0.128 175.127 174.900 0.165 0.000 0.988 60 G CA 0.585 45.748 45.100 0.104 0.000 0.625 60 G HN 0.386 nan 8.290 nan 0.000 0.527 61 F N -0.608 119.400 119.950 0.097 0.000 2.598 61 F HA 0.939 5.464 4.527 -0.004 0.000 0.327 61 F C -0.009 175.821 175.800 0.050 0.000 1.057 61 F CA -1.683 56.366 58.000 0.081 0.000 0.957 61 F CB 0.890 39.948 39.000 0.097 0.000 1.278 61 F HN 0.071 nan 8.300 nan 0.000 0.484 68 D N 2.417 122.709 120.400 -0.180 0.000 2.350 68 D HA 0.598 5.236 4.640 -0.003 0.000 0.249 68 D C -0.389 175.740 176.300 -0.285 0.000 1.119 68 D CA 0.479 54.337 54.000 -0.236 0.000 0.886 68 D CB 0.642 41.315 40.800 -0.212 0.000 1.195 68 D HN 0.238 nan 8.370 nan 0.000 0.437 69 M N 2.127 121.573 119.600 -0.258 0.000 2.598 69 M HA 0.426 4.904 4.480 -0.003 0.000 0.317 69 M C -0.968 175.239 176.300 -0.155 0.000 1.179 69 M CA -1.036 54.119 55.300 -0.242 0.000 0.936 69 M CB 1.621 34.048 32.600 -0.289 0.000 1.713 69 M HN 0.269 nan 8.290 nan 0.000 0.460 70 L N 2.718 123.878 121.223 -0.104 0.000 2.322 70 L HA 0.637 4.975 4.340 -0.003 0.000 0.281 70 L C -1.569 175.341 176.870 0.066 0.000 1.014 70 L CA -0.200 54.626 54.840 -0.023 0.000 0.815 70 L CB 1.118 43.162 42.059 -0.026 0.000 1.247 70 L HN 0.614 nan 8.230 nan 0.000 0.421 71 L N 6.178 127.455 121.223 0.089 0.000 2.313 71 L HA 0.527 4.865 4.340 -0.003 0.000 0.283 71 L C -0.913 176.204 176.870 0.413 0.000 1.013 71 L CA -0.471 54.489 54.840 0.201 0.000 0.816 71 L CB 1.583 43.619 42.059 -0.039 0.000 1.236 71 L HN 0.504 nan 8.230 nan 0.000 0.419 72 L N 5.665 127.176 121.223 0.480 0.000 2.313 72 L HA 0.547 4.885 4.340 -0.003 0.000 0.283 72 L C -2.195 174.689 176.870 0.024 0.000 1.013 72 L CA -1.788 53.222 54.840 0.283 0.000 0.816 72 L CB 2.265 44.428 42.059 0.173 0.000 1.236 72 L HN 0.325 nan 8.230 nan 0.000 0.419 73 P HA 0.062 nan 4.420 nan 0.000 0.275 73 P C -1.313 175.737 177.300 -0.417 0.000 1.228 73 P CA -0.306 62.050 63.100 -1.240 0.000 0.786 73 P CB 1.162 31.962 31.700 -1.501 0.000 0.927 74 D N 3.656 123.840 120.400 -0.360 0.000 2.412 74 D HA 0.162 4.800 4.640 -0.003 0.000 0.224 74 D C -1.455 174.831 176.300 -0.023 0.000 1.093 74 D CA -2.597 51.395 54.000 -0.013 0.000 0.850 74 D CB 0.944 41.720 40.800 -0.039 0.000 1.046 74 D HN 0.116 nan 8.370 nan 0.000 0.507 75 P HA -0.159 nan 4.420 nan 0.000 0.219 75 P C 1.015 178.288 177.300 -0.045 0.000 1.146 75 P CA 0.733 63.894 63.100 0.101 0.000 0.808 75 P CB 0.583 32.330 31.700 0.080 0.000 0.779 76 E N 0.542 120.684 120.200 -0.097 0.000 2.268 76 E HA -0.114 4.234 4.350 -0.003 0.000 0.195 76 E C 1.608 178.047 176.600 -0.268 0.000 0.995 76 E CA 1.516 57.764 56.400 -0.253 0.000 0.836 76 E CB -0.921 28.449 29.700 -0.549 0.000 0.763 76 E HN 0.280 nan 8.360 nan 0.000 0.491 77 T N -2.612 111.825 114.554 -0.195 0.000 3.107 77 T HA 0.409 4.757 4.350 -0.003 0.000 0.249 77 T C 0.683 175.294 174.700 -0.148 0.000 1.096 77 T CA 0.072 62.070 62.100 -0.170 0.000 1.012 77 T CB 0.131 68.919 68.868 -0.134 0.000 0.977 77 T HN 0.179 nan 8.240 nan 0.000 0.527 78 A N 2.447 125.188 122.820 -0.132 0.000 2.492 78 A HA 0.611 4.929 4.320 -0.003 0.000 0.254 78 A C 0.217 177.736 177.584 -0.109 0.000 1.091 78 A CA -0.431 51.537 52.037 -0.114 0.000 0.768 78 A CB 0.153 19.105 19.000 -0.081 0.000 1.028 78 A HN 0.407 nan 8.150 nan 0.000 0.498 79 R N 2.198 122.638 120.500 -0.100 0.000 2.698 79 R HA 0.341 4.679 4.340 -0.003 0.000 0.275 79 R C -1.070 175.192 176.300 -0.064 0.000 1.001 79 R CA -0.956 55.097 56.100 -0.079 0.000 0.896 79 R CB 1.128 31.388 30.300 -0.067 0.000 1.218 79 R HN 0.604 nan 8.270 nan 0.000 0.462 80 I N 2.100 122.639 120.570 -0.053 0.000 2.533 80 I HA -0.022 4.146 4.170 -0.003 0.000 0.284 80 I C 0.866 176.958 176.117 -0.042 0.000 1.109 80 I CA -0.005 61.267 61.300 -0.046 0.000 1.412 80 I CB 0.060 38.033 38.000 -0.046 0.000 1.396 80 I HN 0.378 nan 8.210 nan 0.000 0.543 81 D N 9.833 130.223 120.400 -0.017 0.000 2.358 81 D HA 0.090 4.728 4.640 -0.003 0.000 0.258 81 D C -1.583 174.655 176.300 -0.104 0.000 1.223 81 D CA -1.180 52.832 54.000 0.020 0.000 0.886 81 D CB 1.596 42.462 40.800 0.110 0.000 1.120 81 D HN 0.305 nan 8.370 nan 0.000 0.482 82 P HA 0.054 nan 4.420 nan 0.000 0.249 82 P C 0.541 177.526 177.300 -0.525 0.000 1.229 82 P CA 0.291 63.083 63.100 -0.512 0.000 0.788 82 P CB 0.070 31.327 31.700 -0.738 0.000 1.072 83 F N -0.644 119.331 119.950 0.040 0.000 2.637 83 F HA 0.317 4.842 4.527 -0.003 0.000 0.284 83 F C 1.439 177.268 175.800 0.048 0.000 1.105 83 F CA -0.484 57.531 58.000 0.025 0.000 1.356 83 F CB -0.453 38.533 39.000 -0.022 0.000 1.096 83 F HN -0.300 nan 8.300 nan 0.000 0.616 84 R N 1.226 121.862 120.500 0.226 0.000 2.401 84 R HA 0.360 4.698 4.340 -0.003 0.000 0.299 84 R C 1.298 177.674 176.300 0.127 0.000 1.064 84 R CA 0.364 56.568 56.100 0.173 0.000 1.000 84 R CB 0.927 31.325 30.300 0.164 0.000 0.973 84 R HN 0.234 nan 8.270 nan 0.000 0.438 85 A N 4.432 127.324 122.820 0.121 0.000 1.883 85 A HA -0.072 4.246 4.320 -0.003 0.000 0.217 85 A C 0.910 178.552 177.584 0.096 0.000 1.186 85 A CA 1.563 53.659 52.037 0.098 0.000 0.624 85 A CB -0.452 18.604 19.000 0.093 0.000 0.822 85 A HN 0.769 nan 8.150 nan 0.000 0.444 86 A N -0.114 122.788 122.820 0.135 0.000 2.454 86 A HA 0.455 4.773 4.320 -0.003 0.000 0.260 86 A C 0.249 177.906 177.584 0.122 0.000 1.106 86 A CA -0.341 51.789 52.037 0.155 0.000 0.780 86 A CB -0.066 19.136 19.000 0.336 0.000 1.044 86 A HN 0.295 nan 8.150 nan 0.000 0.498 87 K N 2.057 122.482 120.400 0.042 0.000 2.419 87 K HA 0.237 4.555 4.320 -0.003 0.000 0.282 87 K C -0.369 176.250 176.600 0.031 0.000 1.056 87 K CA 0.943 57.242 56.287 0.019 0.000 1.035 87 K CB -0.046 32.444 32.500 -0.017 0.000 0.921 87 K HN 0.666 nan 8.250 nan 0.000 0.472 88 T N 4.498 119.081 114.554 0.048 0.000 2.876 88 T HA 0.402 4.750 4.350 -0.003 0.000 0.289 88 T C -1.387 173.311 174.700 -0.002 0.000 1.014 88 T CA -0.748 61.387 62.100 0.058 0.000 0.986 88 T CB 1.086 70.019 68.868 0.108 0.000 1.021 88 T HN 0.385 nan 8.240 nan 0.000 0.458 89 L N 3.825 125.022 121.223 -0.044 0.000 2.280 89 L HA 0.555 4.893 4.340 -0.003 0.000 0.287 89 L C -0.735 176.057 176.870 -0.131 0.000 1.023 89 L CA -0.475 54.306 54.840 -0.099 0.000 0.819 89 L CB 0.656 42.626 42.059 -0.148 0.000 1.212 89 L HN 0.434 nan 8.230 nan 0.000 0.420 90 N N 6.512 125.143 118.700 -0.116 0.000 2.455 90 N HA 0.572 5.310 4.740 -0.003 0.000 0.280 90 N C -0.943 174.486 175.510 -0.136 0.000 1.055 90 N CA -0.039 52.929 53.050 -0.136 0.000 0.961 90 N CB 1.531 39.921 38.487 -0.162 0.000 1.121 90 N HN 0.542 nan 8.380 nan 0.000 0.476 91 I N 1.071 121.581 120.570 -0.099 0.000 2.686 91 I HA 0.307 4.475 4.170 -0.003 0.000 0.295 91 I C -0.521 175.598 176.117 0.004 0.000 1.114 91 I CA -1.053 60.185 61.300 -0.103 0.000 1.038 91 I CB 1.980 39.870 38.000 -0.184 0.000 1.238 91 I HN 0.175 nan 8.210 nan 0.000 0.420 92 N N 4.119 122.755 118.700 -0.108 0.000 2.524 92 N HA 0.612 5.350 4.740 -0.003 0.000 0.283 92 N C -1.170 174.219 175.510 -0.202 0.000 1.142 92 N CA -0.026 52.989 53.050 -0.059 0.000 0.984 92 N CB 1.041 39.445 38.487 -0.139 0.000 1.155 92 N HN 0.342 nan 8.380 nan 0.000 0.467 93 F N 0.084 119.879 119.950 -0.258 0.000 2.593 93 F HA 0.516 5.041 4.527 -0.003 0.000 0.320 93 F C -0.271 175.332 175.800 -0.328 0.000 1.060 93 F CA -0.962 56.904 58.000 -0.224 0.000 0.940 93 F CB 1.316 40.263 39.000 -0.087 0.000 1.268 93 F HN 0.220 nan 8.300 nan 0.000 0.475 94 F N 1.004 121.061 119.950 0.178 0.000 2.425 94 F HA 0.588 5.113 4.527 -0.003 0.000 0.331 94 F C -0.179 175.688 175.800 0.112 0.000 1.085 94 F CA -1.079 56.970 58.000 0.082 0.000 1.028 94 F CB 1.246 40.286 39.000 0.066 0.000 1.177 94 F HN -0.084 nan 8.300 nan 0.000 0.487 95 V N 3.207 123.220 119.914 0.166 0.000 2.383 95 V HA 0.286 4.404 4.120 -0.003 0.000 0.275 95 V C -0.158 175.915 176.094 -0.035 0.000 1.036 95 V CA -0.541 61.808 62.300 0.081 0.000 0.889 95 V CB 0.485 32.356 31.823 0.082 0.000 0.985 95 V HN 0.669 nan 8.190 nan 0.000 0.459 96 H N 1.916 121.016 119.070 0.050 0.000 2.679 96 H HA 0.324 4.878 4.556 -0.003 0.000 0.367 96 H C -0.783 174.508 175.328 -0.061 0.000 1.162 96 H CA -0.774 55.288 56.048 0.024 0.000 1.181 96 H CB 2.390 32.162 29.762 0.016 0.000 1.693 96 H HN 0.723 nan 8.280 nan 0.000 0.538 97 D N 2.087 122.523 120.400 0.060 0.000 2.425 97 D HA 0.022 4.660 4.640 -0.003 0.000 0.247 97 D C -1.542 174.667 176.300 -0.151 0.000 1.147 97 D CA -1.205 52.752 54.000 -0.071 0.000 0.879 97 D CB 1.308 42.121 40.800 0.022 0.000 1.179 97 D HN 0.181 nan 8.370 nan 0.000 0.456 98 P HA -0.069 nan 4.420 nan 0.000 0.217 98 P C 0.710 177.813 177.300 -0.328 0.000 1.151 98 P CA 0.976 63.824 63.100 -0.420 0.000 0.828 98 P CB 0.029 31.354 31.700 -0.624 0.000 0.788 99 F N 0.233 120.186 119.950 0.004 0.000 2.098 99 F HA -0.079 4.446 4.527 -0.003 0.000 0.294 99 F C 2.360 178.168 175.800 0.013 0.000 1.107 99 F CA 1.782 59.785 58.000 0.005 0.000 1.234 99 F CB -2.502 36.498 39.000 0.001 0.000 1.002 99 F HN -0.068 nan 8.300 nan 0.000 0.472 100 T N -2.246 112.430 114.554 0.203 0.000 3.081 100 T HA 0.153 4.501 4.350 -0.003 0.000 0.255 100 T C 1.203 175.957 174.700 0.090 0.000 1.113 100 T CA 0.244 62.427 62.100 0.138 0.000 1.082 100 T CB -0.482 68.471 68.868 0.142 0.000 0.939 100 T HN 0.318 nan 8.240 nan 0.000 0.506 101 L N -0.341 120.923 121.223 0.069 0.000 4.367 101 L HA -0.150 4.188 4.340 -0.003 0.000 0.424 101 L C -0.196 176.795 176.870 0.202 0.000 1.152 101 L CA 0.449 55.330 54.840 0.069 0.000 0.974 101 L CB -1.501 40.553 42.059 -0.008 0.000 2.012 101 L HN 0.421 nan 8.230 nan 0.000 0.922 102 E N 0.906 121.209 120.200 0.171 0.000 2.360 102 E HA 0.219 4.567 4.350 -0.003 0.000 0.269 102 E C -1.965 174.714 176.600 0.132 0.000 1.022 102 E CA -1.824 54.667 56.400 0.152 0.000 0.887 102 E CB 0.497 30.256 29.700 0.099 0.000 0.990 102 E HN 0.032 nan 8.360 nan 0.000 0.426 103 P HA -0.078 nan 4.420 nan 0.000 0.264 103 P C -0.453 176.800 177.300 -0.080 0.000 1.193 103 P CA 0.107 63.030 63.100 -0.295 0.000 0.763 103 P CB -0.013 31.531 31.700 -0.259 0.000 0.810 104 Y N 3.503 123.682 120.300 -0.201 0.000 2.544 104 Y HA 0.020 4.568 4.550 -0.003 0.000 0.330 104 Y C 1.521 177.364 175.900 -0.094 0.000 1.136 104 Y CA -0.227 57.812 58.100 -0.102 0.000 1.417 104 Y CB 0.334 38.743 38.460 -0.084 0.000 1.229 104 Y HN 0.436 nan 8.280 nan 0.000 0.532 105 S N 4.761 120.262 115.700 -0.332 0.000 2.507 105 S HA -0.040 4.428 4.470 -0.003 0.000 0.235 105 S C 1.248 175.517 174.600 -0.550 0.000 0.988 105 S CA 0.782 58.761 58.200 -0.369 0.000 0.944 105 S CB -0.156 62.926 63.200 -0.197 0.000 0.762 105 S HN 0.840 nan 8.310 nan 0.000 0.526 106 R N 0.802 120.667 120.500 -1.060 0.000 2.397 106 R HA 0.230 4.568 4.340 -0.003 0.000 0.241 106 R C -0.499 175.546 176.300 -0.426 0.000 0.914 106 R CA 0.091 55.771 56.100 -0.700 0.000 1.071 106 R CB 0.036 29.990 30.300 -0.577 0.000 1.116 106 R HN 0.352 nan 8.270 nan 0.000 0.524 107 D N 1.654 121.826 120.400 -0.380 0.000 2.336 107 D HA 0.080 4.718 4.640 -0.003 0.000 0.249 107 D C -1.732 174.450 176.300 -0.197 0.000 1.213 107 D CA -2.446 51.483 54.000 -0.117 0.000 0.870 107 D CB 1.613 42.422 40.800 0.016 0.000 1.076 107 D HN -0.165 nan 8.370 nan 0.000 0.483 108 P HA -0.154 nan 4.420 nan 0.000 0.217 108 P C 1.189 178.271 177.300 -0.364 0.000 1.148 108 P CA 1.186 64.135 63.100 -0.252 0.000 0.828 108 P CB 0.214 31.828 31.700 -0.144 0.000 0.783 109 R N -1.069 119.126 120.500 -0.509 0.000 2.092 109 R HA -0.069 4.269 4.340 -0.003 0.000 0.231 109 R C 1.926 178.220 176.300 -0.010 0.000 1.119 109 R CA 1.146 56.967 56.100 -0.464 0.000 0.970 109 R CB -0.752 29.190 30.300 -0.596 0.000 0.864 109 R HN 0.254 nan 8.270 nan 0.000 0.440 110 N N 0.956 119.658 118.700 0.003 0.000 2.188 110 N HA -0.101 4.637 4.740 -0.003 0.000 0.184 110 N C 1.853 177.277 175.510 -0.143 0.000 1.018 110 N CA 1.096 54.129 53.050 -0.028 0.000 0.858 110 N CB -0.118 38.299 38.487 -0.116 0.000 0.989 110 N HN 0.215 nan 8.380 nan 0.000 0.426 111 I N 1.027 121.452 120.570 -0.243 0.000 2.226 111 I HA -0.219 3.949 4.170 -0.003 0.000 0.245 111 I C 2.272 178.228 176.117 -0.268 0.000 1.100 111 I CA 0.953 62.027 61.300 -0.378 0.000 1.374 111 I CB -0.242 37.373 38.000 -0.642 0.000 1.057 111 I HN 0.051 nan 8.210 nan 0.000 0.413 112 A N 0.611 123.343 122.820 -0.146 0.000 1.933 112 A HA -0.234 4.084 4.320 -0.003 0.000 0.218 112 A C 2.429 180.006 177.584 -0.011 0.000 1.175 112 A CA 1.711 53.728 52.037 -0.033 0.000 0.628 112 A CB -0.588 18.479 19.000 0.112 0.000 0.814 112 A HN 0.356 nan 8.150 nan 0.000 0.444 113 R N -0.146 120.351 120.500 -0.005 0.000 2.066 113 R HA -0.087 4.251 4.340 -0.003 0.000 0.232 113 R C 2.098 178.367 176.300 -0.051 0.000 1.131 113 R CA 1.638 57.722 56.100 -0.025 0.000 0.955 113 R CB -0.245 30.008 30.300 -0.077 0.000 0.851 113 R HN 0.467 nan 8.270 nan 0.000 0.432 114 K N -0.038 120.312 120.400 -0.083 0.000 2.103 114 K HA -0.150 4.168 4.320 -0.003 0.000 0.207 114 K C 2.052 178.653 176.600 0.002 0.000 1.048 114 K CA 1.476 57.724 56.287 -0.066 0.000 0.930 114 K CB -0.163 32.262 32.500 -0.126 0.000 0.716 114 K HN 0.256 nan 8.250 nan 0.000 0.444 115 A N 1.559 124.371 122.820 -0.012 0.000 1.902 115 A HA -0.211 4.107 4.320 -0.003 0.000 0.217 115 A C 1.910 179.572 177.584 0.131 0.000 1.181 115 A CA 1.501 53.584 52.037 0.075 0.000 0.623 115 A CB -0.338 18.691 19.000 0.049 0.000 0.818 115 A HN 0.306 nan 8.150 nan 0.000 0.443 116 E N -0.169 120.073 120.200 0.069 0.000 2.072 116 E HA -0.167 4.181 4.350 -0.003 0.000 0.191 116 E C 1.769 178.399 176.600 0.050 0.000 0.985 116 E CA 1.093 57.527 56.400 0.057 0.000 0.801 116 E CB -0.209 29.499 29.700 0.013 0.000 0.750 116 E HN 0.541 nan 8.360 nan 0.000 0.452 117 N N 0.451 119.176 118.700 0.042 0.000 2.166 117 N HA -0.188 4.550 4.740 -0.003 0.000 0.186 117 N C 1.637 177.191 175.510 0.072 0.000 1.019 117 N CA 0.931 54.003 53.050 0.037 0.000 0.856 117 N CB -0.514 37.984 38.487 0.019 0.000 0.993 117 N HN 0.248 nan 8.380 nan 0.000 0.426 118 Y N 1.591 121.889 120.300 -0.004 0.000 2.145 118 Y HA -0.162 4.386 4.550 -0.003 0.000 0.286 118 Y C 2.295 178.209 175.900 0.024 0.000 1.145 118 Y CA 1.046 59.151 58.100 0.008 0.000 1.148 118 Y CB -0.683 37.783 38.460 0.009 0.000 0.981 118 Y HN -0.000 nan 8.280 nan 0.000 0.507 119 L N 0.593 121.795 121.223 -0.034 0.000 1.997 119 L HA -0.288 4.050 4.340 -0.003 0.000 0.216 119 L C 2.310 179.103 176.870 -0.128 0.000 1.074 119 L CA 2.247 57.031 54.840 -0.093 0.000 0.763 119 L CB -0.994 41.096 42.059 0.051 0.000 0.890 119 L HN 0.400 nan 8.230 nan 0.000 0.434 120 I N -0.509 120.023 120.570 -0.064 0.000 2.151 120 I HA -0.365 3.803 4.170 -0.003 0.000 0.243 120 I C 2.602 178.667 176.117 -0.086 0.000 1.080 120 I CA 1.782 63.052 61.300 -0.050 0.000 1.339 120 I CB -0.582 37.406 38.000 -0.020 0.000 1.039 120 I HN 0.569 nan 8.210 nan 0.000 0.409 121 S N -0.307 115.322 115.700 -0.118 0.000 2.474 121 S HA -0.149 4.319 4.470 -0.003 0.000 0.235 121 S C 1.910 176.407 174.600 -0.171 0.000 0.997 121 S CA 1.330 59.462 58.200 -0.113 0.000 0.949 121 S CB -0.913 62.247 63.200 -0.067 0.000 0.766 121 S HN 0.615 nan 8.310 nan 0.000 0.517 122 T N -3.119 111.266 114.554 -0.282 0.000 3.081 122 T HA 0.419 4.767 4.350 -0.003 0.000 0.255 122 T C 1.802 176.428 174.700 -0.123 0.000 1.113 122 T CA 0.861 62.811 62.100 -0.250 0.000 1.082 122 T CB -0.611 68.043 68.868 -0.356 0.000 0.939 122 T HN 1.156 nan 8.240 nan 0.000 0.506 123 G N 1.401 110.145 108.800 -0.093 0.000 2.220 123 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.269 123 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.269 123 G C 0.844 175.727 174.900 -0.029 0.000 0.977 123 G CA 0.519 45.591 45.100 -0.046 0.000 0.634 123 G HN 0.590 nan 8.290 nan 0.000 0.539 124 I N 0.706 121.254 120.570 -0.037 0.000 2.179 124 I HA 0.245 4.413 4.170 -0.003 0.000 0.242 124 I C 1.662 177.791 176.117 0.019 0.000 1.088 124 I CA 1.747 63.046 61.300 -0.002 0.000 1.357 124 I CB -0.247 37.758 38.000 0.009 0.000 1.051 124 I HN 0.654 nan 8.210 nan 0.000 0.409 125 A N 0.132 122.965 122.820 0.021 0.000 2.581 125 A HA 0.427 4.745 4.320 -0.003 0.000 0.290 125 A C -0.754 176.854 177.584 0.039 0.000 1.119 125 A CA -0.195 51.871 52.037 0.048 0.000 0.670 125 A CB 0.760 19.810 19.000 0.082 0.000 1.280 125 A HN 0.213 nan 8.150 nan 0.000 0.425 126 D N -1.275 119.162 120.400 0.061 0.000 2.454 126 D HA 0.261 4.899 4.640 -0.003 0.000 0.214 126 D C 0.197 176.509 176.300 0.019 0.000 1.088 126 D CA 0.812 54.835 54.000 0.040 0.000 0.855 126 D CB 0.571 41.398 40.800 0.046 0.000 1.025 126 D HN 0.345 nan 8.370 nan 0.000 0.502 127 T N 0.100 114.665 114.554 0.017 0.000 2.916 127 T HA 0.732 5.080 4.350 -0.003 0.000 0.298 127 T C -1.113 173.497 174.700 -0.151 0.000 1.031 127 T CA -0.805 61.213 62.100 -0.136 0.000 0.993 127 T CB 1.942 70.631 68.868 -0.298 0.000 1.045 127 T HN 0.200 nan 8.240 nan 0.000 0.454 128 A N 2.699 125.423 122.820 -0.159 0.000 2.287 128 A HA 0.741 5.059 4.320 -0.003 0.000 0.317 128 A C -1.367 176.149 177.584 -0.112 0.000 1.220 128 A CA -0.616 51.407 52.037 -0.022 0.000 0.835 128 A CB 0.310 19.461 19.000 0.252 0.000 1.180 128 A HN 0.776 nan 8.150 nan 0.000 0.500 129 Y N 1.195 121.509 120.300 0.023 0.000 2.320 129 Y HA 0.554 5.102 4.550 -0.003 0.000 0.334 129 Y C -0.422 175.386 175.900 -0.154 0.000 1.055 129 Y CA -0.260 57.836 58.100 -0.006 0.000 1.143 129 Y CB 1.187 39.504 38.460 -0.238 0.000 1.193 129 Y HN 0.581 nan 8.280 nan 0.000 0.477 130 F N 1.220 121.221 119.950 0.085 0.000 2.495 130 F HA 0.698 5.223 4.527 -0.003 0.000 0.327 130 F C 0.529 176.330 175.800 0.002 0.000 1.103 130 F CA -0.914 57.010 58.000 -0.128 0.000 0.949 130 F CB 2.181 40.834 39.000 -0.579 0.000 1.142 130 F HN 0.564 nan 8.300 nan 0.000 0.457 131 G N 1.497 110.367 108.800 0.116 0.000 2.530 131 G HA2 0.706 4.664 3.960 -0.003 0.000 0.316 131 G HA3 0.706 4.664 3.960 -0.003 0.000 0.316 131 G C -1.796 173.190 174.900 0.143 0.000 1.298 131 G CA -0.791 44.397 45.100 0.147 0.000 0.948 131 G HN 0.851 nan 8.290 nan 0.000 0.486 132 A N 2.346 125.201 122.820 0.058 0.000 2.371 132 A HA 0.824 5.142 4.320 -0.003 0.000 0.311 132 A C -0.453 177.086 177.584 -0.075 0.000 1.068 132 A CA -0.749 51.355 52.037 0.112 0.000 0.744 132 A CB 1.448 20.613 19.000 0.276 0.000 1.239 132 A HN 0.601 nan 8.150 nan 0.000 0.435 133 E N 1.324 121.553 120.200 0.049 0.000 2.149 133 E HA 0.515 4.863 4.350 -0.003 0.000 0.255 133 E C -0.633 175.986 176.600 0.032 0.000 0.888 133 E CA -0.473 55.919 56.400 -0.014 0.000 0.742 133 E CB 1.830 31.580 29.700 0.083 0.000 1.164 133 E HN 0.718 nan 8.360 nan 0.000 0.422 134 A N 3.814 126.687 122.820 0.090 0.000 2.287 134 A HA 0.380 4.698 4.320 -0.003 0.000 0.317 134 A C -0.213 177.631 177.584 0.434 0.000 1.220 134 A CA -0.669 51.550 52.037 0.302 0.000 0.835 134 A CB 0.703 19.991 19.000 0.481 0.000 1.180 134 A HN 0.555 nan 8.150 nan 0.000 0.500 135 E N 0.693 121.032 120.200 0.231 0.000 2.283 135 E HA 0.656 5.004 4.350 -0.003 0.000 0.267 135 E C -0.842 175.758 176.600 0.000 0.000 1.045 135 E CA -0.150 56.260 56.400 0.016 0.000 0.884 135 E CB 1.316 30.935 29.700 -0.135 0.000 1.106 135 E HN 0.643 nan 8.360 nan 0.000 0.408 136 F N -1.408 118.313 119.950 -0.381 0.000 2.686 136 F HA 0.527 5.052 4.527 -0.004 0.000 0.311 136 F C -1.683 173.805 175.800 -0.520 0.000 1.128 136 F CA -1.242 56.382 58.000 -0.627 0.000 0.946 136 F CB 0.852 39.062 39.000 -1.318 0.000 1.336 136 F HN 0.274 nan 8.300 nan 0.000 0.457 137 Y N 1.620 121.799 120.300 -0.201 0.000 2.409 137 Y HA 0.704 5.252 4.550 -0.003 0.000 0.339 137 Y C -0.277 175.407 175.900 -0.360 0.000 1.033 137 Y CA -0.919 56.949 58.100 -0.388 0.000 1.094 137 Y CB 2.025 40.209 38.460 -0.460 0.000 1.210 137 Y HN 0.490 nan 8.280 nan 0.000 0.456 138 I N 4.388 124.727 120.570 -0.386 0.000 2.339 138 I HA 0.301 4.469 4.170 -0.003 0.000 0.290 138 I C -1.042 174.836 176.117 -0.397 0.000 0.994 138 I CA -0.267 60.858 61.300 -0.292 0.000 1.191 138 I CB 0.507 38.276 38.000 -0.385 0.000 1.343 138 I HN 0.364 nan 8.210 nan 0.000 0.458 139 F N 3.345 123.388 119.950 0.155 0.000 2.594 139 F HA 0.368 4.893 4.527 -0.004 0.000 0.335 139 F C 1.128 177.024 175.800 0.160 0.000 1.058 139 F CA -0.679 57.432 58.000 0.186 0.000 0.981 139 F CB 1.062 40.165 39.000 0.172 0.000 1.289 139 F HN 0.365 nan 8.300 nan 0.000 0.490 140 D N -0.437 120.194 120.400 0.386 0.000 2.327 140 D HA 0.087 4.725 4.640 -0.003 0.000 0.205 140 D C -0.012 176.380 176.300 0.153 0.000 0.989 140 D CA 0.830 54.956 54.000 0.211 0.000 0.873 140 D CB 0.387 41.287 40.800 0.167 0.000 0.955 140 D HN 0.373 nan 8.370 nan 0.000 0.515 141 S N -1.007 114.808 115.700 0.191 0.000 2.567 141 S HA 0.538 5.006 4.470 -0.003 0.000 0.270 141 S C -1.338 173.310 174.600 0.079 0.000 1.152 141 S CA -0.916 57.350 58.200 0.110 0.000 0.835 141 S CB 2.377 65.622 63.200 0.074 0.000 1.115 141 S HN -0.091 nan 8.310 nan 0.000 0.459 142 V N 1.499 121.456 119.914 0.071 0.000 2.851 142 V HA 0.922 5.040 4.120 -0.003 0.000 0.307 142 V C -1.161 174.963 176.094 0.049 0.000 1.129 142 V CA 0.448 62.790 62.300 0.070 0.000 0.932 142 V CB 1.817 33.721 31.823 0.134 0.000 1.024 142 V HN 1.828 nan 8.190 nan 0.000 0.426 143 S N 5.542 121.278 115.700 0.061 0.000 2.570 143 S HA 0.992 5.460 4.470 -0.003 0.000 0.270 143 S C -1.069 173.391 174.600 -0.232 0.000 1.149 143 S CA -0.645 57.473 58.200 -0.137 0.000 0.837 143 S CB 2.000 65.231 63.200 0.052 0.000 1.124 143 S HN 1.930 nan 8.310 nan 0.000 0.465 144 F N -1.340 118.300 119.950 -0.516 0.000 2.744 144 F HA 0.829 5.355 4.527 -0.003 0.000 0.311 144 F C -1.762 173.628 175.800 -0.683 0.000 1.144 144 F CA -0.876 56.536 58.000 -0.980 0.000 0.938 144 F CB 0.562 39.293 39.000 -0.449 0.000 1.292 144 F HN 0.825 nan 8.300 nan 0.000 0.444 145 D N -0.278 119.865 120.400 -0.428 0.000 2.665 145 D HA 0.618 5.256 4.640 -0.003 0.000 0.287 145 D C -1.698 174.606 176.300 0.007 0.000 1.266 145 D CA -0.706 53.267 54.000 -0.045 0.000 0.830 145 D CB 1.605 42.421 40.800 0.027 0.000 1.356 145 D HN 0.745 nan 8.370 nan 0.000 0.437 146 S N -0.531 115.194 115.700 0.042 0.000 2.776 146 S HA 0.651 5.119 4.470 -0.003 0.000 0.284 146 S C -1.085 173.539 174.600 0.039 0.000 1.160 146 S CA -0.687 57.533 58.200 0.033 0.000 1.051 146 S CB 0.340 63.550 63.200 0.016 0.000 1.037 146 S HN 0.508 nan 8.310 nan 0.000 0.485 147 R N 1.827 122.352 120.500 0.043 0.000 2.960 147 R HA 0.744 5.082 4.340 -0.003 0.000 0.249 147 R C 1.303 177.624 176.300 0.035 0.000 1.192 147 R CA -0.408 55.715 56.100 0.038 0.000 1.035 147 R CB 0.718 31.042 30.300 0.041 0.000 1.234 147 R HN 0.591 nan 8.270 nan 0.000 0.493 148 A N 0.978 123.817 122.820 0.032 0.000 1.933 148 A HA -0.170 4.148 4.320 -0.003 0.000 0.218 148 A C 1.130 178.741 177.584 0.045 0.000 1.175 148 A CA 1.848 53.908 52.037 0.038 0.000 0.628 148 A CB -0.451 18.568 19.000 0.033 0.000 0.814 148 A HN 0.782 nan 8.150 nan 0.000 0.444 149 N N -1.173 117.544 118.700 0.028 0.000 2.187 149 N HA 0.338 5.076 4.740 -0.003 0.000 0.212 149 N C 0.334 175.820 175.510 -0.039 0.000 1.152 149 N CA 0.889 53.949 53.050 0.016 0.000 0.872 149 N CB 0.596 39.091 38.487 0.013 0.000 1.025 149 N HN 0.461 nan 8.380 nan 0.000 0.514 150 G N -1.130 107.650 108.800 -0.033 0.000 2.368 150 G HA2 0.447 4.405 3.960 -0.003 0.000 0.293 150 G HA3 0.447 4.405 3.960 -0.003 0.000 0.293 150 G C -2.114 172.788 174.900 0.004 0.000 1.467 150 G CA -0.439 44.619 45.100 -0.070 0.000 0.804 150 G HN 0.161 nan 8.290 nan 0.000 0.535 151 S N -1.178 114.535 115.700 0.023 0.000 2.542 151 S HA 0.811 5.279 4.470 -0.003 0.000 0.276 151 S C -1.519 173.180 174.600 0.165 0.000 1.148 151 S CA -0.448 57.797 58.200 0.076 0.000 0.886 151 S CB 0.920 64.131 63.200 0.019 0.000 1.109 151 S HN 1.907 nan 8.310 nan 0.000 0.458 152 F N 2.689 122.639 119.950 -0.001 0.000 2.686 152 F HA 0.871 5.397 4.527 -0.002 0.000 0.311 152 F C -1.692 174.178 175.800 0.117 0.000 1.128 152 F CA -1.121 56.869 58.000 -0.016 0.000 0.946 152 F CB 0.822 39.777 39.000 -0.075 0.000 1.336 152 F HN 0.683 nan 8.300 nan 0.000 0.457 153 Y N 0.339 120.563 120.300 -0.126 0.000 2.615 153 Y HA 0.834 5.383 4.550 -0.003 0.000 0.341 153 Y C -1.686 174.248 175.900 0.056 0.000 1.089 153 Y CA -1.197 56.783 58.100 -0.199 0.000 1.049 153 Y CB 2.080 40.429 38.460 -0.184 0.000 1.296 153 Y HN 0.937 nan 8.280 nan 0.000 0.470 154 E N 1.966 122.197 120.200 0.052 0.000 2.343 154 E HA 0.538 4.886 4.350 -0.003 0.000 0.288 154 E C -2.101 174.480 176.600 -0.032 0.000 0.907 154 E CA -0.838 55.512 56.400 -0.084 0.000 0.792 154 E CB 1.969 31.697 29.700 0.046 0.000 1.275 154 E HN 1.013 nan 8.360 nan 0.000 0.402 155 V N 0.932 120.726 119.914 -0.199 0.000 2.630 155 V HA 0.873 4.991 4.120 -0.003 0.000 0.305 155 V C -0.533 175.408 176.094 -0.255 0.000 1.046 155 V CA -0.548 61.506 62.300 -0.409 0.000 0.934 155 V CB 1.864 33.056 31.823 -1.052 0.000 1.003 155 V HN 0.737 nan 8.190 nan 0.000 0.451 156 D N 1.052 121.444 120.400 -0.013 0.000 2.602 156 D HA 0.858 5.496 4.640 -0.003 0.000 0.236 156 D C -1.045 175.571 176.300 0.527 0.000 1.209 156 D CA 0.213 54.420 54.000 0.346 0.000 0.831 156 D CB 2.437 43.379 40.800 0.236 0.000 1.478 156 D HN 1.245 nan 8.370 nan 0.000 0.438 157 A N 1.785 124.911 122.820 0.510 0.000 2.517 157 A HA 0.429 4.747 4.320 -0.003 0.000 0.297 157 A C 0.788 178.433 177.584 0.102 0.000 1.050 157 A CA -0.562 51.676 52.037 0.336 0.000 0.694 157 A CB 0.602 19.850 19.000 0.414 0.000 1.277 157 A HN 0.537 nan 8.150 nan 0.000 0.400 158 I N 1.341 121.949 120.570 0.064 0.000 2.194 158 I HA -0.288 3.880 4.170 -0.003 0.000 0.246 158 I C 2.392 178.450 176.117 -0.098 0.000 1.093 158 I CA 2.380 63.667 61.300 -0.021 0.000 1.355 158 I CB 0.083 38.068 38.000 -0.026 0.000 1.046 158 I HN 0.766 nan 8.210 nan 0.000 0.413 159 S N 0.206 115.851 115.700 -0.093 0.000 2.634 159 S HA 0.191 4.659 4.470 -0.003 0.000 0.221 159 S C 1.047 175.513 174.600 -0.223 0.000 0.952 159 S CA -0.184 57.946 58.200 -0.116 0.000 0.930 159 S CB -0.725 62.425 63.200 -0.082 0.000 0.780 159 S HN 0.315 nan 8.310 nan 0.000 0.498 160 G N 1.758 110.246 108.800 -0.520 0.000 2.380 160 G HA2 0.188 4.146 3.960 -0.003 0.000 0.242 160 G HA3 0.188 4.146 3.960 -0.003 0.000 0.242 160 G C 0.847 175.043 174.900 -1.173 0.000 1.298 160 G CA -0.367 43.924 45.100 -1.348 0.000 0.878 160 G HN 0.678 nan 8.290 nan 0.000 0.542 161 W N 1.401 122.255 121.300 -0.743 0.000 2.611 161 W HA -0.019 4.639 4.660 -0.003 0.000 0.251 161 W C 1.067 177.498 176.519 -0.148 0.000 1.265 161 W CA 0.317 57.490 57.345 -0.286 0.000 1.295 161 W CB -0.667 28.754 29.460 -0.066 0.000 1.129 161 W HN 0.810 nan 8.180 nan 0.000 0.630 162 W N 1.404 122.487 121.300 -0.362 0.000 3.180 162 W HA 0.270 4.928 4.660 -0.004 0.000 0.254 162 W C 0.743 177.202 176.519 -0.100 0.000 1.318 162 W CA 0.028 57.198 57.345 -0.292 0.000 1.608 162 W CB -1.369 27.749 29.460 -0.570 0.000 1.124 162 W HN -0.295 nan 8.180 nan 0.000 0.694 163 N N 0.675 119.179 118.700 -0.328 0.000 2.204 163 N HA -0.034 4.704 4.740 -0.003 0.000 0.219 163 N C 1.579 177.041 175.510 -0.080 0.000 1.151 163 N CA 1.160 54.105 53.050 -0.175 0.000 0.867 163 N CB -0.020 38.296 38.487 -0.284 0.000 1.043 163 N HN 0.323 nan 8.380 nan 0.000 0.516 164 T N -3.286 111.246 114.554 -0.036 0.000 2.881 164 T HA -0.078 4.270 4.350 -0.003 0.000 0.270 164 T C 1.820 176.520 174.700 0.001 0.000 1.068 164 T CA 1.350 63.443 62.100 -0.011 0.000 1.131 164 T CB -0.278 68.599 68.868 0.015 0.000 0.871 164 T HN 0.141 nan 8.240 nan 0.000 0.479 165 G N 0.845 109.654 108.800 0.015 0.000 2.880 165 G HA2 0.471 4.429 3.960 -0.003 0.000 0.209 165 G HA3 0.471 4.429 3.960 -0.003 0.000 0.209 165 G C 0.628 175.535 174.900 0.011 0.000 1.157 165 G CA -0.001 45.109 45.100 0.018 0.000 0.779 165 G HN 0.846 nan 8.290 nan 0.000 0.539 166 A N 0.587 123.410 122.820 0.005 0.000 2.548 166 A HA 0.534 4.852 4.320 -0.003 0.000 0.247 166 A C 1.801 179.386 177.584 0.001 0.000 1.067 166 A CA 0.630 52.669 52.037 0.004 0.000 0.757 166 A CB 0.410 19.409 19.000 -0.002 0.000 0.996 166 A HN 0.714 nan 8.150 nan 0.000 0.504 167 A N 2.877 125.698 122.820 0.002 0.000 1.902 167 A HA 0.239 4.557 4.320 -0.003 0.000 0.217 167 A C 1.419 179.002 177.584 -0.001 0.000 1.181 167 A CA 2.022 54.059 52.037 0.001 0.000 0.623 167 A CB -0.562 18.438 19.000 0.000 0.000 0.818 167 A HN 1.603 nan 8.150 nan 0.000 0.443 168 T N -3.640 110.913 114.554 -0.002 0.000 2.864 168 T HA 0.558 4.906 4.350 -0.003 0.000 0.299 168 T C -0.772 173.926 174.700 -0.004 0.000 1.166 168 T CA -1.004 61.094 62.100 -0.003 0.000 1.007 168 T CB 1.626 70.492 68.868 -0.004 0.000 1.219 168 T HN 0.118 nan 8.240 nan 0.000 0.506 169 E N 0.208 120.405 120.200 -0.006 0.000 2.391 169 E HA 0.437 4.785 4.350 -0.003 0.000 0.255 169 E C 1.636 178.235 176.600 -0.002 0.000 1.187 169 E CA 0.036 56.432 56.400 -0.006 0.000 0.941 169 E CB 0.493 30.186 29.700 -0.011 0.000 1.010 169 E HN 0.855 nan 8.360 nan 0.000 0.458 170 A N 1.526 124.348 122.820 0.003 0.000 1.986 170 A HA -0.212 4.106 4.320 -0.003 0.000 0.220 170 A C 1.300 178.882 177.584 -0.003 0.000 1.171 170 A CA 2.152 54.191 52.037 0.004 0.000 0.640 170 A CB -0.493 18.515 19.000 0.013 0.000 0.811 170 A HN 0.642 nan 8.150 nan 0.000 0.451 171 D N -2.332 118.065 120.400 -0.006 0.000 2.328 171 D HA 0.237 4.875 4.640 -0.003 0.000 0.226 171 D C 1.170 177.465 176.300 -0.009 0.000 1.066 171 D CA 0.917 54.911 54.000 -0.009 0.000 0.861 171 D CB -0.304 40.489 40.800 -0.012 0.000 0.912 171 D HN 0.756 nan 8.370 nan 0.000 0.521 172 G N 1.210 110.006 108.800 -0.007 0.000 2.179 172 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.260 172 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.260 172 G C 0.452 175.348 174.900 -0.007 0.000 0.977 172 G CA 0.480 45.576 45.100 -0.007 0.000 0.641 172 G HN 0.731 nan 8.290 nan 0.000 0.533 173 S N 0.585 116.280 115.700 -0.008 0.000 2.603 173 S HA 0.679 5.147 4.470 -0.003 0.000 0.268 173 S C -2.010 172.585 174.600 -0.007 0.000 1.317 173 S CA -0.900 57.294 58.200 -0.009 0.000 1.012 173 S CB 1.917 65.110 63.200 -0.012 0.000 0.926 173 S HN 0.190 nan 8.310 nan 0.000 0.539 174 P HA 0.249 nan 4.420 nan 0.000 0.274 174 P C -0.666 176.634 177.300 -0.000 0.000 1.231 174 P CA -0.606 62.493 63.100 -0.002 0.000 0.790 174 P CB 0.305 32.006 31.700 0.001 0.000 0.951 175 N N 2.071 120.771 118.700 0.002 0.000 2.431 175 N HA 0.026 4.764 4.740 -0.003 0.000 0.265 175 N C 0.429 175.950 175.510 0.018 0.000 1.184 175 N CA 0.263 53.315 53.050 0.004 0.000 0.943 175 N CB 0.043 38.530 38.487 0.000 0.000 1.080 175 N HN 0.244 nan 8.380 nan 0.000 0.477 176 R N 2.492 123.010 120.500 0.030 0.000 2.393 176 R HA 0.210 4.548 4.340 -0.003 0.000 0.244 176 R C 1.064 177.446 176.300 0.137 0.000 0.920 176 R CA 0.169 56.309 56.100 0.067 0.000 1.076 176 R CB 0.024 30.354 30.300 0.050 0.000 1.119 176 R HN 0.825 nan 8.270 nan 0.000 0.524 177 G N 0.914 109.767 108.800 0.089 0.000 2.562 177 G HA2 -0.376 3.582 3.960 -0.003 0.000 0.250 177 G HA3 -0.376 3.582 3.960 -0.003 0.000 0.250 177 G C -0.248 174.763 174.900 0.185 0.000 1.269 177 G CA -0.023 45.122 45.100 0.075 0.000 0.919 177 G HN 0.401 nan 8.290 nan 0.000 0.574 178 Y N -0.608 119.695 120.300 0.005 0.000 3.689 178 Y HA -0.228 4.320 4.550 -0.004 0.000 0.221 178 Y C 1.925 177.828 175.900 0.005 0.000 1.247 178 Y CA 1.679 59.788 58.100 0.016 0.000 1.671 178 Y CB -1.506 36.956 38.460 0.004 0.000 1.521 178 Y HN 0.596 nan 8.280 nan 0.000 0.632 179 K N -0.348 120.090 120.400 0.064 0.000 2.287 179 K HA 0.230 4.547 4.320 -0.003 0.000 0.199 179 K C 0.915 177.537 176.600 0.038 0.000 1.061 179 K CA 0.656 56.961 56.287 0.030 0.000 0.976 179 K CB 0.541 33.020 32.500 -0.034 0.000 0.898 179 K HN 0.144 nan 8.250 nan 0.000 0.492 180 V N 2.829 122.728 119.914 -0.025 0.000 2.599 180 V HA 0.059 4.177 4.120 -0.003 0.000 0.300 180 V C -0.308 175.647 176.094 -0.231 0.000 1.034 180 V CA -0.341 61.886 62.300 -0.122 0.000 1.115 180 V CB 0.245 31.923 31.823 -0.242 0.000 0.934 180 V HN 0.160 nan 8.190 nan 0.000 0.485 181 R N 5.709 126.079 120.500 -0.218 0.000 2.347 181 R HA 0.341 4.679 4.340 -0.003 0.000 0.304 181 R C -0.196 175.886 176.300 -0.364 0.000 1.072 181 R CA -0.329 55.632 56.100 -0.230 0.000 0.980 181 R CB 0.268 30.409 30.300 -0.265 0.000 0.986 181 R HN 0.827 nan 8.270 nan 0.000 0.448 182 H N 2.221 121.225 119.070 -0.110 0.000 2.483 182 H HA 0.199 4.753 4.556 -0.003 0.000 0.338 182 H C 0.131 175.357 175.328 -0.170 0.000 1.152 182 H CA -0.451 55.522 56.048 -0.125 0.000 1.264 182 H CB 1.202 30.902 29.762 -0.103 0.000 1.510 182 H HN 0.168 nan 8.280 nan 0.000 0.530 183 K N 0.563 120.948 120.400 -0.026 0.000 2.382 183 K HA 0.119 4.437 4.320 -0.003 0.000 0.275 183 K C 1.032 177.545 176.600 -0.145 0.000 1.009 183 K CA 0.681 56.905 56.287 -0.105 0.000 0.970 183 K CB 0.887 33.346 32.500 -0.070 0.000 0.934 183 K HN 1.031 nan 8.250 nan 0.000 0.479 184 G N 0.822 109.465 108.800 -0.261 0.000 2.213 184 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.226 184 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.226 184 G C 0.322 175.010 174.900 -0.353 0.000 0.992 184 G CA -0.203 44.742 45.100 -0.259 0.000 0.632 184 G HN 0.929 nan 8.290 nan 0.000 0.511 185 G N -1.163 107.352 108.800 -0.475 0.000 2.552 185 G HA2 0.577 4.535 3.960 -0.003 0.000 0.288 185 G HA3 0.577 4.535 3.960 -0.003 0.000 0.288 185 G C -0.145 174.446 174.900 -0.515 0.000 1.358 185 G CA -0.112 44.727 45.100 -0.436 0.000 1.305 185 G HN 0.280 nan 8.290 nan 0.000 0.602 186 Y N 1.170 121.178 120.300 -0.486 0.000 2.510 186 Y HA 0.254 4.802 4.550 -0.004 0.000 0.273 186 Y C 0.748 176.181 175.900 -0.779 0.000 1.119 186 Y CA 0.021 57.658 58.100 -0.771 0.000 1.286 186 Y CB 0.429 38.163 38.460 -1.209 0.000 1.061 186 Y HN 0.463 nan 8.280 nan 0.000 0.542 187 F N 1.322 121.342 119.950 0.117 0.000 2.627 187 F HA 0.399 4.924 4.527 -0.003 0.000 0.329 187 F C -2.331 173.497 175.800 0.046 0.000 1.378 187 F CA -3.097 54.946 58.000 0.071 0.000 1.134 187 F CB -0.669 38.359 39.000 0.047 0.000 1.229 187 F HN -0.158 nan 8.300 nan 0.000 0.537 188 P HA 0.217 nan 4.420 nan 0.000 0.272 188 P C 0.148 177.515 177.300 0.111 0.000 1.230 188 P CA -0.168 62.997 63.100 0.108 0.000 0.788 188 P CB 1.505 33.262 31.700 0.096 0.000 0.949 189 V N -1.401 118.561 119.914 0.081 0.000 3.264 189 V HA 0.564 4.682 4.120 -0.003 0.000 0.304 189 V C 0.537 176.656 176.094 0.041 0.000 1.086 189 V CA -0.913 61.421 62.300 0.057 0.000 1.090 189 V CB -0.554 31.290 31.823 0.036 0.000 1.112 189 V HN 0.774 nan 8.190 nan 0.000 0.472 190 A N 2.204 125.030 122.820 0.009 0.000 2.520 190 A HA 0.469 4.787 4.320 -0.003 0.000 0.235 190 A C -0.953 176.576 177.584 -0.092 0.000 1.065 190 A CA -0.347 51.664 52.037 -0.042 0.000 0.764 190 A CB -0.670 18.298 19.000 -0.054 0.000 1.002 190 A HN 0.937 nan 8.150 nan 0.000 0.502 191 P HA 0.055 nan 4.420 nan 0.000 0.249 191 P C 0.516 177.747 177.300 -0.115 0.000 1.229 191 P CA 0.431 63.362 63.100 -0.282 0.000 0.788 191 P CB 0.016 31.339 31.700 -0.629 0.000 1.072 192 N N 0.022 118.757 118.700 0.058 0.000 2.166 192 N HA -0.121 4.617 4.740 -0.003 0.000 0.186 192 N C 0.686 176.262 175.510 0.110 0.000 1.019 192 N CA 0.969 54.127 53.050 0.181 0.000 0.856 192 N CB -0.443 38.171 38.487 0.212 0.000 0.993 192 N HN 0.098 nan 8.380 nan 0.000 0.426 193 D N 0.612 121.058 120.400 0.077 0.000 2.352 193 D HA 0.066 4.704 4.640 -0.003 0.000 0.245 193 D C -0.098 176.211 176.300 0.015 0.000 1.224 193 D CA 0.233 54.286 54.000 0.088 0.000 0.879 193 D CB 0.624 41.479 40.800 0.091 0.000 1.057 193 D HN 0.173 nan 8.370 nan 0.000 0.491 194 Q N 2.661 122.440 119.800 -0.035 0.000 2.247 194 Q HA 0.046 4.384 4.340 -0.003 0.000 0.204 194 Q C -0.106 175.613 176.000 -0.469 0.000 0.872 194 Q CA 0.073 55.712 55.803 -0.273 0.000 0.951 194 Q CB 0.550 29.073 28.738 -0.359 0.000 1.099 194 Q HN 0.594 nan 8.270 nan 0.000 0.501 195 Y N -1.875 118.429 120.300 0.007 0.000 2.682 195 Y HA 0.108 4.656 4.550 -0.003 0.000 0.251 195 Y C 1.432 177.341 175.900 0.016 0.000 1.172 195 Y CA -0.317 57.789 58.100 0.010 0.000 1.186 195 Y CB 0.594 39.057 38.460 0.006 0.000 1.216 195 Y HN -0.113 nan 8.280 nan 0.000 0.540 196 V N 0.081 120.057 119.914 0.104 0.000 2.231 196 V HA -0.322 3.796 4.120 -0.003 0.000 0.248 196 V C 1.783 177.919 176.094 0.071 0.000 1.054 196 V CA 2.387 64.733 62.300 0.077 0.000 1.015 196 V CB -0.194 31.652 31.823 0.039 0.000 0.638 196 V HN 0.386 nan 8.190 nan 0.000 0.444 197 D N -0.356 120.074 120.400 0.050 0.000 2.144 197 D HA -0.126 4.512 4.640 -0.003 0.000 0.199 197 D C 1.966 178.307 176.300 0.067 0.000 0.984 197 D CA 1.083 55.110 54.000 0.045 0.000 0.834 197 D CB -0.264 40.550 40.800 0.023 0.000 0.955 197 D HN 0.338 nan 8.370 nan 0.000 0.465 198 L N 1.231 122.511 121.223 0.095 0.000 2.027 198 L HA -0.087 4.251 4.340 -0.003 0.000 0.206 198 L C 2.183 179.125 176.870 0.120 0.000 1.074 198 L CA 1.588 56.498 54.840 0.117 0.000 0.745 198 L CB -0.318 41.842 42.059 0.169 0.000 0.898 198 L HN -0.155 nan 8.230 nan 0.000 0.433 199 R N -0.358 120.223 120.500 0.136 0.000 2.091 199 R HA -0.166 4.172 4.340 -0.003 0.000 0.238 199 R C 1.906 178.267 176.300 0.101 0.000 1.136 199 R CA 1.600 57.777 56.100 0.128 0.000 0.959 199 R CB -0.551 29.818 30.300 0.115 0.000 0.856 199 R HN 0.452 nan 8.270 nan 0.000 0.437 200 D N 0.475 120.925 120.400 0.082 0.000 2.149 200 D HA -0.142 4.496 4.640 -0.003 0.000 0.198 200 D C 1.713 178.049 176.300 0.059 0.000 0.990 200 D CA 1.276 55.315 54.000 0.065 0.000 0.839 200 D CB -0.059 40.772 40.800 0.052 0.000 0.948 200 D HN 0.182 nan 8.370 nan 0.000 0.460 201 K N -0.192 120.245 120.400 0.063 0.000 2.057 201 K HA -0.056 4.262 4.320 -0.003 0.000 0.207 201 K C 2.247 178.882 176.600 0.059 0.000 1.049 201 K CA 0.915 57.238 56.287 0.059 0.000 0.931 201 K CB -0.074 32.467 32.500 0.068 0.000 0.714 201 K HN 0.153 nan 8.250 nan 0.000 0.440 202 M N 0.603 120.241 119.600 0.064 0.000 2.086 202 M HA -0.177 4.301 4.480 -0.003 0.000 0.261 202 M C 2.252 178.570 176.300 0.030 0.000 1.067 202 M CA 1.417 56.742 55.300 0.042 0.000 1.116 202 M CB -0.300 32.329 32.600 0.048 0.000 1.348 202 M HN 0.181 nan 8.290 nan 0.000 0.407 203 L N -0.143 121.114 121.223 0.057 0.000 1.989 203 L HA -0.251 4.087 4.340 -0.003 0.000 0.211 203 L C 2.416 179.306 176.870 0.034 0.000 1.071 203 L CA 1.766 56.638 54.840 0.054 0.000 0.749 203 L CB -0.554 41.548 42.059 0.071 0.000 0.890 203 L HN 0.346 nan 8.230 nan 0.000 0.431 204 T N -0.147 114.427 114.554 0.034 0.000 2.720 204 T HA -0.175 4.173 4.350 -0.003 0.000 0.268 204 T C 1.617 176.323 174.700 0.010 0.000 1.037 204 T CA 1.599 63.713 62.100 0.024 0.000 1.144 204 T CB -0.310 68.571 68.868 0.021 0.000 0.864 204 T HN 0.349 nan 8.240 nan 0.000 0.444 205 N N 1.098 119.799 118.700 0.002 0.000 2.166 205 N HA 0.042 4.780 4.740 -0.003 0.000 0.186 205 N C 1.849 177.358 175.510 -0.001 0.000 1.019 205 N CA 0.734 53.770 53.050 -0.024 0.000 0.856 205 N CB -0.491 37.983 38.487 -0.022 0.000 0.993 205 N HN 0.362 nan 8.380 nan 0.000 0.426 206 L N 0.505 121.716 121.223 -0.021 0.000 2.027 206 L HA -0.065 4.273 4.340 -0.003 0.000 0.206 206 L C 2.138 179.096 176.870 0.146 0.000 1.074 206 L CA 0.861 55.671 54.840 -0.049 0.000 0.745 206 L CB -0.387 41.486 42.059 -0.309 0.000 0.898 206 L HN 0.075 nan 8.230 nan 0.000 0.433 207 I N 0.163 120.782 120.570 0.081 0.000 2.208 207 I HA -0.298 3.870 4.170 -0.003 0.000 0.245 207 I C 1.990 178.146 176.117 0.065 0.000 1.097 207 I CA 1.160 62.511 61.300 0.086 0.000 1.363 207 I CB -0.442 37.590 38.000 0.054 0.000 1.051 207 I HN 0.349 nan 8.210 nan 0.000 0.413 208 N N 0.069 118.792 118.700 0.039 0.000 2.453 208 N HA -0.102 4.636 4.740 -0.003 0.000 0.183 208 N C 1.539 177.058 175.510 0.015 0.000 1.041 208 N CA 0.857 53.914 53.050 0.011 0.000 0.900 208 N CB -0.133 38.342 38.487 -0.019 0.000 0.961 208 N HN 0.125 nan 8.380 nan 0.000 0.443 209 S N -1.037 114.707 115.700 0.073 0.000 2.597 209 S HA 0.318 4.786 4.470 -0.003 0.000 0.224 209 S C 1.150 175.764 174.600 0.023 0.000 0.955 209 S CA 0.312 58.563 58.200 0.084 0.000 0.933 209 S CB -0.003 63.318 63.200 0.202 0.000 0.788 209 S HN 0.556 nan 8.310 nan 0.000 0.488 210 G N 0.871 109.674 108.800 0.005 0.000 2.175 210 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.244 210 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.244 210 G C 0.006 174.797 174.900 -0.183 0.000 0.982 210 G CA -0.473 44.562 45.100 -0.107 0.000 0.641 210 G HN 0.443 nan 8.290 nan 0.000 0.527 211 F N 0.484 120.361 119.950 -0.121 0.000 2.529 211 F HA 0.536 5.061 4.527 -0.003 0.000 0.365 211 F C 1.213 176.950 175.800 -0.106 0.000 1.102 211 F CA -0.117 57.787 58.000 -0.160 0.000 1.271 211 F CB 0.624 39.495 39.000 -0.215 0.000 1.120 211 F HN -0.023 nan 8.300 nan 0.000 0.579 212 I N 4.908 125.498 120.570 0.034 0.000 2.312 212 I HA 0.195 4.363 4.170 -0.003 0.000 0.290 212 I C -0.831 175.261 176.117 -0.043 0.000 1.008 212 I CA -0.202 61.090 61.300 -0.015 0.000 1.226 212 I CB 0.697 38.652 38.000 -0.075 0.000 1.371 212 I HN 0.229 nan 8.210 nan 0.000 0.468 213 L N 7.257 128.497 121.223 0.029 0.000 2.298 213 L HA 0.558 4.896 4.340 -0.003 0.000 0.284 213 L C -0.042 176.945 176.870 0.195 0.000 1.013 213 L CA -0.099 54.794 54.840 0.088 0.000 0.824 213 L CB 1.300 43.417 42.059 0.097 0.000 1.221 213 L HN 0.724 nan 8.230 nan 0.000 0.418 214 E N 1.732 122.187 120.200 0.425 0.000 2.417 214 E HA 0.324 4.672 4.350 -0.003 0.000 0.200 214 E C -0.635 175.979 176.600 0.025 0.000 0.791 214 E CA -1.015 55.488 56.400 0.172 0.000 0.911 214 E CB 1.573 31.338 29.700 0.109 0.000 1.936 214 E HN 0.275 nan 8.360 nan 0.000 0.395 215 K N 0.555 120.914 120.400 -0.068 0.000 2.504 215 K HA -0.040 4.278 4.320 -0.003 0.000 0.278 215 K C 0.407 176.807 176.600 -0.334 0.000 1.025 215 K CA 1.470 57.676 56.287 -0.135 0.000 1.093 215 K CB -0.080 32.364 32.500 -0.093 0.000 0.873 215 K HN 0.749 nan 8.250 nan 0.000 0.483 216 G N 3.231 111.880 108.800 -0.250 0.000 2.179 216 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.260 216 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.260 216 G C -0.437 174.168 174.900 -0.491 0.000 0.977 216 G CA 0.309 45.226 45.100 -0.305 0.000 0.641 216 G HN 0.837 nan 8.290 nan 0.000 0.533 217 H N 0.717 119.675 119.070 -0.187 0.000 2.459 217 H HA 0.731 5.285 4.556 -0.003 0.000 0.332 217 H C 0.529 175.735 175.328 -0.203 0.000 1.094 217 H CA -0.279 55.592 56.048 -0.294 0.000 1.224 217 H CB 0.966 30.657 29.762 -0.118 0.000 1.449 217 H HN 0.648 nan 8.280 nan 0.000 0.484 218 H N 0.605 119.752 119.070 0.127 0.000 3.017 218 H HA 0.326 4.880 4.556 -0.003 0.000 0.346 218 H C -1.183 174.174 175.328 0.048 0.000 1.286 218 H CA -1.079 55.002 56.048 0.054 0.000 1.120 218 H CB 2.086 31.841 29.762 -0.011 0.000 1.860 218 H HN 0.577 nan 8.280 nan 0.000 0.542 219 E N 2.014 122.341 120.200 0.211 0.000 2.133 219 E HA 0.454 4.802 4.350 -0.003 0.000 0.274 219 E C -1.310 175.313 176.600 0.040 0.000 0.930 219 E CA -0.770 55.710 56.400 0.134 0.000 0.770 219 E CB 1.671 31.435 29.700 0.106 0.000 1.104 219 E HN 0.421 nan 8.360 nan 0.000 0.403 220 V N 2.257 122.165 119.914 -0.009 0.000 2.823 220 V HA 0.794 4.912 4.120 -0.003 0.000 0.312 220 V C 0.234 176.274 176.094 -0.091 0.000 1.072 220 V CA -0.793 61.419 62.300 -0.147 0.000 0.937 220 V CB 1.929 33.556 31.823 -0.328 0.000 1.013 220 V HN 0.752 nan 8.190 nan 0.000 0.430 221 G N 0.592 109.386 108.800 -0.009 0.000 2.638 221 G HA2 0.611 4.569 3.960 -0.003 0.000 0.302 221 G HA3 0.611 4.569 3.960 -0.003 0.000 0.302 221 G C -1.259 173.765 174.900 0.207 0.000 1.365 221 G CA -0.574 44.543 45.100 0.029 0.000 0.987 221 G HN 0.769 nan 8.290 nan 0.000 0.495 222 S N 0.770 116.521 115.700 0.086 0.000 2.775 222 S HA 0.615 5.083 4.470 -0.003 0.000 0.277 222 S C 0.887 175.509 174.600 0.036 0.000 1.156 222 S CA 0.899 59.158 58.200 0.099 0.000 1.081 222 S CB 0.220 63.454 63.200 0.057 0.000 1.054 222 S HN 2.451 nan 8.310 nan 0.000 0.482 223 G N 4.388 113.257 108.800 0.115 0.000 2.651 223 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.315 223 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.315 223 G C 0.978 175.948 174.900 0.117 0.000 1.258 223 G CA 0.416 45.623 45.100 0.179 0.000 1.002 223 G HN 1.622 nan 8.290 nan 0.000 0.551 224 G N 0.255 109.087 108.800 0.054 0.000 2.920 224 G HA2 0.360 4.318 3.960 -0.003 0.000 0.208 224 G HA3 0.360 4.318 3.960 -0.003 0.000 0.208 224 G C 0.762 175.329 174.900 -0.556 0.000 1.159 224 G CA 1.272 46.167 45.100 -0.342 0.000 0.784 224 G HN 0.797 nan 8.290 nan 0.000 0.535 225 Q N 0.048 119.497 119.800 -0.585 0.000 2.230 225 Q HA 0.641 4.979 4.340 -0.003 0.000 0.248 225 Q C -0.525 175.047 176.000 -0.713 0.000 0.915 225 Q CA -0.381 54.836 55.803 -0.976 0.000 0.900 225 Q CB 1.399 29.498 28.738 -1.066 0.000 1.229 225 Q HN 0.191 nan 8.270 nan 0.000 0.439 226 A N 2.841 125.075 122.820 -0.976 0.000 2.602 226 A HA 0.685 5.003 4.320 -0.003 0.000 0.290 226 A C -1.706 175.343 177.584 -0.891 0.000 1.114 226 A CA -0.591 50.936 52.037 -0.850 0.000 0.683 226 A CB 2.133 20.639 19.000 -0.823 0.000 1.281 226 A HN 0.756 nan 8.150 nan 0.000 0.416 227 E N 0.111 120.095 120.200 -0.360 0.000 2.354 227 E HA 0.568 4.916 4.350 -0.003 0.000 0.283 227 E C -2.142 174.573 176.600 0.191 0.000 0.938 227 E CA -0.422 55.979 56.400 0.000 0.000 0.777 227 E CB 1.593 31.289 29.700 -0.006 0.000 1.222 227 E HN 0.575 nan 8.360 nan 0.000 0.423 228 I N 4.405 125.215 120.570 0.401 0.000 2.468 228 I HA 0.297 4.465 4.170 -0.003 0.000 0.285 228 I C -0.371 175.874 176.117 0.213 0.000 1.039 228 I CA -0.967 60.527 61.300 0.324 0.000 1.074 228 I CB 1.401 39.627 38.000 0.377 0.000 1.228 228 I HN 0.426 nan 8.210 nan 0.000 0.436 229 N N 6.317 125.041 118.700 0.040 0.000 2.477 229 N HA 0.588 5.326 4.740 -0.003 0.000 0.284 229 N C -1.176 174.237 175.510 -0.161 0.000 1.182 229 N CA -0.366 52.566 53.050 -0.197 0.000 0.949 229 N CB 1.657 40.024 38.487 -0.201 0.000 1.204 229 N HN 0.525 nan 8.380 nan 0.000 0.526 230 Y N -3.727 116.418 120.300 -0.258 0.000 2.689 230 Y HA 0.351 4.899 4.550 -0.004 0.000 0.333 230 Y C -0.305 175.241 175.900 -0.591 0.000 1.208 230 Y CA -1.372 56.403 58.100 -0.542 0.000 1.055 230 Y CB 0.514 38.911 38.460 -0.104 0.000 1.304 230 Y HN 0.612 nan 8.280 nan 0.000 0.455 231 Q N 2.224 121.738 119.800 -0.476 0.000 2.286 231 Q HA 0.226 4.564 4.340 -0.003 0.000 0.290 231 Q C -0.357 175.580 176.000 -0.106 0.000 1.049 231 Q CA -0.408 55.229 55.803 -0.277 0.000 0.923 231 Q CB 0.310 28.868 28.738 -0.301 0.000 1.183 231 Q HN 0.579 nan 8.270 nan 0.000 0.383 232 F N 2.259 122.221 119.950 0.020 0.000 2.579 232 F HA 0.338 4.863 4.527 -0.003 0.000 0.311 232 F C 0.067 175.934 175.800 0.111 0.000 1.272 232 F CA -0.562 57.471 58.000 0.054 0.000 1.335 232 F CB 0.265 39.262 39.000 -0.006 0.000 1.191 232 F HN 0.548 nan 8.300 nan 0.000 0.575 233 N N -1.532 117.455 118.700 0.477 0.000 2.927 233 N HA 0.243 4.981 4.740 -0.003 0.000 0.248 233 N C -1.611 174.222 175.510 0.538 0.000 1.443 233 N CA -0.229 53.068 53.050 0.411 0.000 0.870 233 N CB 2.035 40.678 38.487 0.259 0.000 1.444 233 N HN 0.903 nan 8.380 nan 0.000 0.519 234 S N 0.293 116.227 115.700 0.389 0.000 2.573 234 S HA 0.123 4.591 4.470 -0.003 0.000 0.277 234 S C 1.865 176.579 174.600 0.190 0.000 1.346 234 S CA -0.469 57.816 58.200 0.141 0.000 1.034 234 S CB 0.538 63.731 63.200 -0.012 0.000 0.879 234 S HN 0.620 nan 8.310 nan 0.000 0.528 235 L N 1.276 122.604 121.223 0.175 0.000 1.976 235 L HA -0.214 4.124 4.340 -0.003 0.000 0.223 235 L C 2.480 179.438 176.870 0.147 0.000 1.081 235 L CA 2.262 57.196 54.840 0.158 0.000 0.784 235 L CB -0.565 41.546 42.059 0.087 0.000 0.896 235 L HN 0.830 nan 8.230 nan 0.000 0.438 236 L N -0.473 120.786 121.223 0.060 0.000 1.989 236 L HA -0.308 4.030 4.340 -0.003 0.000 0.211 236 L C 2.321 179.280 176.870 0.149 0.000 1.071 236 L CA 2.276 57.163 54.840 0.078 0.000 0.749 236 L CB -0.906 41.122 42.059 -0.050 0.000 0.890 236 L HN 0.383 nan 8.230 nan 0.000 0.431 237 H N -1.021 118.150 119.070 0.168 0.000 2.491 237 H HA 0.048 4.602 4.556 -0.003 0.000 0.290 237 H C 2.157 177.567 175.328 0.137 0.000 1.050 237 H CA 0.544 56.666 56.048 0.124 0.000 1.309 237 H CB -0.044 29.768 29.762 0.082 0.000 1.392 237 H HN 0.568 nan 8.280 nan 0.000 0.554 238 A N 1.243 124.256 122.820 0.321 0.000 1.902 238 A HA -0.148 4.170 4.320 -0.003 0.000 0.217 238 A C 2.534 180.356 177.584 0.397 0.000 1.181 238 A CA 1.446 53.712 52.037 0.383 0.000 0.623 238 A CB -0.892 18.357 19.000 0.416 0.000 0.818 238 A HN 0.463 nan 8.150 nan 0.000 0.443 239 A N -0.131 122.842 122.820 0.255 0.000 1.898 239 A HA -0.162 4.156 4.320 -0.003 0.000 0.216 239 A C 1.790 179.152 177.584 -0.369 0.000 1.181 239 A CA 1.709 53.575 52.037 -0.287 0.000 0.620 239 A CB -0.569 17.984 19.000 -0.745 0.000 0.819 239 A HN 0.483 nan 8.150 nan 0.000 0.442 240 D N 0.411 120.777 120.400 -0.057 0.000 2.116 240 D HA -0.161 4.477 4.640 -0.003 0.000 0.193 240 D C 1.273 177.592 176.300 0.032 0.000 0.998 240 D CA 1.596 55.636 54.000 0.067 0.000 0.836 240 D CB -0.398 40.507 40.800 0.175 0.000 0.951 240 D HN 0.368 nan 8.370 nan 0.000 0.449 241 D N 0.065 120.503 120.400 0.063 0.000 2.123 241 D HA -0.147 4.491 4.640 -0.003 0.000 0.196 241 D C 1.985 178.443 176.300 0.263 0.000 0.992 241 D CA 0.614 54.650 54.000 0.060 0.000 0.833 241 D CB -0.252 40.592 40.800 0.073 0.000 0.954 241 D HN 0.136 nan 8.370 nan 0.000 0.455 242 M N 0.791 120.536 119.600 0.241 0.000 2.086 242 M HA -0.146 4.332 4.480 -0.003 0.000 0.261 242 M C 1.781 178.167 176.300 0.144 0.000 1.067 242 M CA 1.493 56.942 55.300 0.248 0.000 1.116 242 M CB -0.432 32.238 32.600 0.117 0.000 1.348 242 M HN -0.181 nan 8.290 nan 0.000 0.407 243 Q N -0.182 119.620 119.800 0.005 0.000 2.096 243 Q HA -0.169 4.169 4.340 -0.003 0.000 0.204 243 Q C 2.212 178.260 176.000 0.080 0.000 0.982 243 Q CA 1.702 57.499 55.803 -0.011 0.000 0.850 243 Q CB -1.093 27.631 28.738 -0.024 0.000 0.901 243 Q HN 0.551 nan 8.270 nan 0.000 0.422 244 L N -0.153 121.164 121.223 0.156 0.000 2.109 244 L HA -0.142 4.196 4.340 -0.003 0.000 0.207 244 L C 2.254 179.331 176.870 0.344 0.000 1.086 244 L CA 1.486 56.479 54.840 0.256 0.000 0.760 244 L CB -0.827 41.369 42.059 0.229 0.000 0.910 244 L HN 0.142 nan 8.230 nan 0.000 0.437 245 Y N 0.776 121.199 120.300 0.206 0.000 2.070 245 Y HA -0.323 4.225 4.550 -0.003 0.000 0.280 245 Y C 2.448 178.317 175.900 -0.051 0.000 1.148 245 Y CA 2.400 60.472 58.100 -0.046 0.000 1.125 245 Y CB -0.278 38.197 38.460 0.024 0.000 0.975 245 Y HN 0.175 nan 8.280 nan 0.000 0.492 246 K N -1.172 119.152 120.400 -0.126 0.000 2.063 246 K HA -0.258 4.060 4.320 -0.003 0.000 0.208 246 K C 2.038 178.521 176.600 -0.196 0.000 1.048 246 K CA 1.798 57.832 56.287 -0.421 0.000 0.928 246 K CB -0.716 31.420 32.500 -0.608 0.000 0.713 246 K HN 0.427 nan 8.250 nan 0.000 0.442 247 Y N 1.619 121.818 120.300 -0.168 0.000 2.128 247 Y HA -0.229 4.319 4.550 -0.003 0.000 0.284 247 Y C 1.822 177.672 175.900 -0.083 0.000 1.154 247 Y CA 1.446 59.476 58.100 -0.117 0.000 1.149 247 Y CB -0.142 38.289 38.460 -0.048 0.000 0.976 247 Y HN -0.037 nan 8.280 nan 0.000 0.505 248 I N -0.737 119.810 120.570 -0.038 0.000 2.286 248 I HA -0.282 3.886 4.170 -0.003 0.000 0.245 248 I C 2.074 178.088 176.117 -0.172 0.000 1.104 248 I CA 0.581 61.892 61.300 0.019 0.000 1.397 248 I CB -0.317 37.742 38.000 0.098 0.000 1.072 248 I HN 0.208 nan 8.210 nan 0.000 0.417 249 I N 1.132 121.490 120.570 -0.353 0.000 2.179 249 I HA -0.281 3.887 4.170 -0.003 0.000 0.242 249 I C 2.419 178.314 176.117 -0.370 0.000 1.088 249 I CA 1.774 62.782 61.300 -0.485 0.000 1.357 249 I CB -1.206 36.249 38.000 -0.908 0.000 1.051 249 I HN 0.243 nan 8.210 nan 0.000 0.409 250 K N 0.557 120.779 120.400 -0.296 0.000 2.057 250 K HA -0.141 4.176 4.320 -0.003 0.000 0.207 250 K C 1.839 178.264 176.600 -0.291 0.000 1.049 250 K CA 1.287 57.447 56.287 -0.211 0.000 0.931 250 K CB -0.115 32.287 32.500 -0.162 0.000 0.714 250 K HN 0.377 nan 8.250 nan 0.000 0.440 251 N N -0.083 118.244 118.700 -0.623 0.000 2.333 251 N HA -0.049 4.689 4.740 -0.003 0.000 0.178 251 N C 1.608 176.657 175.510 -0.769 0.000 1.018 251 N CA 1.063 53.532 53.050 -0.968 0.000 0.882 251 N CB 0.023 37.354 38.487 -1.926 0.000 0.984 251 N HN 0.148 nan 8.380 nan 0.000 0.434 252 T N 1.566 115.864 114.554 -0.427 0.000 2.684 252 T HA -0.106 4.242 4.350 -0.003 0.000 0.267 252 T C 2.111 176.803 174.700 -0.015 0.000 1.036 252 T CA 1.450 63.548 62.100 -0.003 0.000 1.148 252 T CB -0.320 68.603 68.868 0.092 0.000 0.863 252 T HN 0.289 nan 8.240 nan 0.000 0.436 253 A N 1.428 124.223 122.820 -0.042 0.000 1.865 253 A HA -0.160 4.158 4.320 -0.003 0.000 0.217 253 A C 2.175 179.790 177.584 0.051 0.000 1.191 253 A CA 1.550 53.601 52.037 0.023 0.000 0.623 253 A CB -1.223 17.795 19.000 0.031 0.000 0.826 253 A HN 0.721 nan 8.150 nan 0.000 0.444 254 W N 0.564 121.775 121.300 -0.147 0.000 2.335 254 W HA -0.198 4.461 4.660 -0.002 0.000 0.311 254 W C 2.136 178.602 176.519 -0.088 0.000 1.213 254 W CA 2.072 59.344 57.345 -0.122 0.000 1.274 254 W CB -0.366 28.980 29.460 -0.190 0.000 1.148 254 W HN 0.501 nan 8.180 nan 0.000 0.498 255 Q N -0.609 119.246 119.800 0.091 0.000 2.364 255 Q HA -0.124 4.214 4.340 -0.003 0.000 0.207 255 Q C 0.789 176.796 176.000 0.012 0.000 0.970 255 Q CA 0.813 56.655 55.803 0.065 0.000 0.888 255 Q CB -0.234 28.579 28.738 0.125 0.000 0.951 255 Q HN 0.316 nan 8.270 nan 0.000 0.469 256 N N -0.649 118.048 118.700 -0.005 0.000 2.380 256 N HA 0.096 4.834 4.740 -0.003 0.000 0.255 256 N C 0.184 175.665 175.510 -0.049 0.000 1.158 256 N CA 0.535 53.580 53.050 -0.008 0.000 0.878 256 N CB 1.461 39.966 38.487 0.029 0.000 1.138 256 N HN 0.253 nan 8.380 nan 0.000 0.509 257 G N 1.126 109.846 108.800 -0.133 0.000 2.160 257 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.251 257 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.251 257 G C 0.227 175.036 174.900 -0.152 0.000 1.008 257 G CA 0.500 45.492 45.100 -0.179 0.000 0.724 257 G HN 0.211 nan 8.290 nan 0.000 0.514 258 K N -0.911 119.417 120.400 -0.121 0.000 2.312 258 K HA 0.849 5.167 4.320 -0.003 0.000 0.236 258 K C -0.422 176.170 176.600 -0.012 0.000 1.079 258 K CA -0.162 56.114 56.287 -0.017 0.000 0.900 258 K CB 1.644 34.191 32.500 0.078 0.000 1.297 258 K HN 0.310 nan 8.250 nan 0.000 0.498 259 T N -0.295 114.334 114.554 0.125 0.000 3.071 259 T HA 0.392 4.740 4.350 -0.003 0.000 0.311 259 T C -1.518 173.339 174.700 0.262 0.000 1.042 259 T CA -0.550 61.696 62.100 0.244 0.000 1.028 259 T CB 0.988 70.019 68.868 0.272 0.000 1.068 259 T HN 0.134 nan 8.240 nan 0.000 0.451 260 V N 4.092 124.141 119.914 0.225 0.000 2.547 260 V HA 0.785 4.903 4.120 -0.003 0.000 0.299 260 V C 0.486 176.710 176.094 0.216 0.000 1.040 260 V CA -0.480 61.914 62.300 0.157 0.000 0.913 260 V CB 1.946 33.764 31.823 -0.010 0.000 0.992 260 V HN 1.008 nan 8.190 nan 0.000 0.449 261 T N 3.508 118.202 114.554 0.232 0.000 2.861 261 T HA 0.531 4.879 4.350 -0.003 0.000 0.287 261 T C -0.211 174.581 174.700 0.153 0.000 1.003 261 T CA -0.260 61.991 62.100 0.252 0.000 0.977 261 T CB 0.759 69.805 68.868 0.296 0.000 0.996 261 T HN 0.381 nan 8.240 nan 0.000 0.448 262 F N 3.684 123.745 119.950 0.187 0.000 2.641 262 F HA 0.342 4.867 4.527 -0.003 0.000 0.302 262 F C 1.287 177.184 175.800 0.161 0.000 1.098 262 F CA -0.676 57.441 58.000 0.196 0.000 1.318 262 F CB 0.167 39.255 39.000 0.146 0.000 1.035 262 F HN 0.520 nan 8.300 nan 0.000 0.551 263 M N 0.050 119.805 119.600 0.259 0.000 2.245 263 M HA 0.214 4.692 4.480 -0.003 0.000 0.344 263 M C -1.977 174.412 176.300 0.149 0.000 1.170 263 M CA -1.296 54.100 55.300 0.160 0.000 1.135 263 M CB 0.405 33.048 32.600 0.073 0.000 1.574 263 M HN -0.221 nan 8.290 nan 0.000 0.452 264 P HA -0.073 nan 4.420 nan 0.000 0.218 264 P C -0.294 177.050 177.300 0.073 0.000 1.148 264 P CA 1.633 64.781 63.100 0.080 0.000 0.822 264 P CB 0.134 31.846 31.700 0.019 0.000 0.784 265 K N -1.135 119.287 120.400 0.037 0.000 2.865 265 K HA 0.209 4.527 4.320 -0.003 0.000 0.215 265 K C -2.265 174.310 176.600 -0.042 0.000 1.120 265 K CA -1.503 54.794 56.287 0.017 0.000 1.037 265 K CB 0.564 33.068 32.500 0.008 0.000 1.233 265 K HN -0.133 nan 8.250 nan 0.000 0.577 266 P HA -0.010 nan 4.420 nan 0.000 0.224 266 P C -0.264 176.957 177.300 -0.130 0.000 1.157 266 P CA 0.418 63.440 63.100 -0.130 0.000 0.799 266 P CB 0.665 32.342 31.700 -0.038 0.000 0.809 267 L N -0.057 121.101 121.223 -0.108 0.000 2.313 267 L HA 0.407 4.745 4.340 -0.003 0.000 0.283 267 L C -0.077 176.855 176.870 0.104 0.000 1.013 267 L CA -1.363 53.456 54.840 -0.035 0.000 0.816 267 L CB 1.394 43.423 42.059 -0.049 0.000 1.236 267 L HN -0.169 nan 8.230 nan 0.000 0.419 268 F N 2.967 122.916 119.950 -0.003 0.000 2.438 268 F HA 0.513 5.038 4.527 -0.004 0.000 0.356 268 F C 1.054 176.916 175.800 0.103 0.000 1.099 268 F CA -0.053 57.965 58.000 0.029 0.000 1.185 268 F CB 0.849 39.864 39.000 0.026 0.000 1.115 268 F HN 0.687 nan 8.300 nan 0.000 0.526 269 G N 3.687 112.160 108.800 -0.545 0.000 2.160 269 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.244 269 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.244 269 G C -0.609 174.255 174.900 -0.059 0.000 1.022 269 G CA 0.176 45.005 45.100 -0.453 0.000 0.741 269 G HN 0.869 nan 8.290 nan 0.000 0.508 270 D N -1.045 119.377 120.400 0.037 0.000 2.583 270 D HA 0.388 5.026 4.640 -0.003 0.000 0.248 270 D C -0.052 176.318 176.300 0.116 0.000 1.209 270 D CA -0.751 53.341 54.000 0.153 0.000 0.848 270 D CB 1.081 42.113 40.800 0.386 0.000 1.431 270 D HN 0.017 nan 8.370 nan 0.000 0.436 271 N N -0.235 118.552 118.700 0.144 0.000 2.356 271 N HA 0.254 4.992 4.740 -0.003 0.000 0.252 271 N C 0.195 175.816 175.510 0.184 0.000 1.241 271 N CA 0.552 53.661 53.050 0.099 0.000 0.861 271 N CB 0.673 39.181 38.487 0.036 0.000 1.075 271 N HN 0.390 nan 8.380 nan 0.000 0.461 272 G N 1.172 110.028 108.800 0.094 0.000 2.616 272 G HA2 0.292 4.250 3.960 -0.003 0.000 0.268 272 G HA3 0.292 4.250 3.960 -0.003 0.000 0.268 272 G C -0.820 174.153 174.900 0.121 0.000 1.213 272 G CA -0.485 44.687 45.100 0.118 0.000 0.926 272 G HN 0.541 nan 8.290 nan 0.000 0.523 273 S N -0.616 115.162 115.700 0.129 0.000 2.438 273 S HA 0.638 5.106 4.470 -0.003 0.000 0.316 273 S C 0.508 175.142 174.600 0.057 0.000 1.084 273 S CA -0.332 57.916 58.200 0.080 0.000 1.107 273 S CB 1.286 64.567 63.200 0.135 0.000 0.981 273 S HN 0.948 nan 8.310 nan 0.000 0.466 274 G N 1.652 110.444 108.800 -0.012 0.000 2.597 274 G HA2 0.693 4.651 3.960 -0.003 0.000 0.317 274 G HA3 0.693 4.651 3.960 -0.003 0.000 0.317 274 G C -0.994 173.882 174.900 -0.040 0.000 1.230 274 G CA -0.747 44.333 45.100 -0.035 0.000 0.996 274 G HN 0.608 nan 8.290 nan 0.000 0.490 275 M N 1.530 121.133 119.600 0.006 0.000 2.007 275 M HA 0.321 4.799 4.480 -0.003 0.000 0.285 275 M C -1.070 175.308 176.300 0.130 0.000 0.893 275 M CA -0.511 54.834 55.300 0.076 0.000 0.925 275 M CB 0.462 33.174 32.600 0.187 0.000 1.568 275 M HN 0.699 nan 8.290 nan 0.000 0.414 276 H N 2.763 121.890 119.070 0.095 0.000 2.848 276 H HA 0.209 4.763 4.556 -0.003 0.000 0.317 276 H C -0.618 174.766 175.328 0.092 0.000 1.046 276 H CA -0.470 55.605 56.048 0.045 0.000 1.470 276 H CB 0.612 30.391 29.762 0.029 0.000 1.483 276 H HN 0.622 nan 8.280 nan 0.000 0.548 277 C N 5.381 124.796 119.300 0.192 0.000 2.264 277 C HA 0.173 4.631 4.460 -0.003 0.000 0.322 277 C C 0.303 175.309 174.990 0.028 0.000 1.210 277 C CA -0.866 58.271 59.018 0.198 0.000 1.539 277 C CB -0.760 27.188 27.740 0.348 0.000 2.167 277 C HN 0.825 nan 8.230 nan 0.000 0.463 278 H N 2.464 121.539 119.070 0.008 0.000 2.610 278 H HA 0.349 4.903 4.556 -0.003 0.000 0.336 278 H C -0.325 174.827 175.328 -0.293 0.000 1.087 278 H CA 0.311 56.300 56.048 -0.098 0.000 1.405 278 H CB 1.090 30.799 29.762 -0.088 0.000 1.460 278 H HN 0.652 nan 8.280 nan 0.000 0.538 279 Q N 1.389 121.022 119.800 -0.278 0.000 2.315 279 Q HA 0.411 4.749 4.340 -0.003 0.000 0.273 279 Q C -1.130 174.620 176.000 -0.418 0.000 1.053 279 Q CA -0.839 54.620 55.803 -0.573 0.000 0.817 279 Q CB 2.828 31.165 28.738 -0.668 0.000 1.326 279 Q HN 0.787 nan 8.270 nan 0.000 0.423 280 S N 1.378 116.878 115.700 -0.334 0.000 2.550 280 S HA 0.698 5.166 4.470 -0.003 0.000 0.270 280 S C -1.355 173.276 174.600 0.052 0.000 1.145 280 S CA -0.844 57.274 58.200 -0.138 0.000 0.852 280 S CB 0.982 64.225 63.200 0.072 0.000 1.119 280 S HN 0.498 nan 8.310 nan 0.000 0.465 281 L N 1.445 122.715 121.223 0.078 0.000 2.325 281 L HA 0.685 5.023 4.340 -0.003 0.000 0.278 281 L C -1.265 175.790 176.870 0.308 0.000 1.023 281 L CA -0.484 54.464 54.840 0.180 0.000 0.811 281 L CB 1.229 43.339 42.059 0.085 0.000 1.249 281 L HN 0.729 nan 8.230 nan 0.000 0.431 282 W N 2.249 123.571 121.300 0.036 0.000 2.936 282 W HA 0.590 5.248 4.660 -0.003 0.000 0.338 282 W C -0.420 176.126 176.519 0.045 0.000 1.121 282 W CA -0.680 56.711 57.345 0.076 0.000 1.209 282 W CB 1.821 31.404 29.460 0.206 0.000 1.420 282 W HN 0.198 nan 8.180 nan 0.000 0.516 283 K N 2.041 122.561 120.400 0.200 0.000 2.482 283 K HA 0.203 4.521 4.320 -0.003 0.000 0.251 283 K C -0.674 176.006 176.600 0.133 0.000 0.936 283 K CA -0.417 55.949 56.287 0.131 0.000 0.791 283 K CB 1.312 33.846 32.500 0.056 0.000 1.213 283 K HN 0.588 nan 8.250 nan 0.000 0.428 284 D N 2.995 123.473 120.400 0.129 0.000 2.686 284 D HA -0.202 4.436 4.640 -0.003 0.000 0.235 284 D C 0.595 176.989 176.300 0.156 0.000 1.160 284 D CA 1.690 55.757 54.000 0.113 0.000 0.645 284 D CB -1.039 39.802 40.800 0.068 0.000 1.039 284 D HN 1.100 nan 8.370 nan 0.000 0.423 285 G N -1.345 107.608 108.800 0.255 0.000 2.168 285 G HA2 -0.119 3.839 3.960 -0.003 0.000 0.263 285 G HA3 -0.119 3.839 3.960 -0.003 0.000 0.263 285 G C 0.337 175.503 174.900 0.443 0.000 0.977 285 G CA 0.819 46.130 45.100 0.352 0.000 0.659 285 G HN 1.226 nan 8.290 nan 0.000 0.533 286 A N 0.374 123.341 122.820 0.245 0.000 2.365 286 A HA 0.909 5.227 4.320 -0.003 0.000 0.318 286 A C -2.287 174.906 177.584 -0.652 0.000 1.091 286 A CA -1.483 50.474 52.037 -0.132 0.000 0.763 286 A CB 2.190 21.133 19.000 -0.095 0.000 1.248 286 A HN 0.137 nan 8.150 nan 0.000 0.442 287 P HA 0.285 nan 4.420 nan 0.000 0.274 287 P C -0.141 176.757 177.300 -0.669 0.000 1.231 287 P CA -0.063 62.067 63.100 -1.617 0.000 0.790 287 P CB 1.017 31.935 31.700 -1.302 0.000 0.951 288 L N 1.033 121.964 121.223 -0.486 0.000 2.858 288 L HA 0.194 4.532 4.340 -0.003 0.000 0.251 288 L C 1.837 178.616 176.870 -0.152 0.000 1.149 288 L CA 0.140 54.846 54.840 -0.223 0.000 0.955 288 L CB -0.068 41.913 42.059 -0.129 0.000 1.289 288 L HN 0.221 nan 8.230 nan 0.000 0.542 289 M N -0.966 118.537 119.600 -0.162 0.000 2.510 289 M HA 0.111 4.589 4.480 -0.003 0.000 0.256 289 M C 0.376 176.657 176.300 -0.033 0.000 1.132 289 M CA 0.510 55.750 55.300 -0.099 0.000 1.105 289 M CB -0.331 32.207 32.600 -0.104 0.000 1.375 289 M HN 0.010 nan 8.290 nan 0.000 0.477 290 Y N 1.615 121.819 120.300 -0.161 0.000 2.320 290 Y HA 0.393 4.940 4.550 -0.003 0.000 0.324 290 Y C -0.708 175.129 175.900 -0.105 0.000 1.190 290 Y CA -0.581 57.443 58.100 -0.127 0.000 1.215 290 Y CB 0.770 39.150 38.460 -0.133 0.000 1.221 290 Y HN 0.031 nan 8.280 nan 0.000 0.486 291 D N 3.822 123.691 120.400 -0.886 0.000 2.614 291 D HA 0.100 4.738 4.640 -0.003 0.000 0.203 291 D C -0.168 175.632 176.300 -0.833 0.000 1.312 291 D CA -0.301 53.288 54.000 -0.685 0.000 0.889 291 D CB 1.084 41.694 40.800 -0.317 0.000 1.615 291 D HN 0.790 nan 8.370 nan 0.000 0.567 292 E N 0.723 120.485 120.200 -0.730 0.000 2.160 292 E HA -0.177 4.171 4.350 -0.003 0.000 0.195 292 E C 1.699 178.159 176.600 -0.234 0.000 0.991 292 E CA 1.814 57.971 56.400 -0.406 0.000 0.810 292 E CB 0.070 29.692 29.700 -0.130 0.000 0.742 292 E HN 0.618 nan 8.360 nan 0.000 0.466 293 T N -1.217 113.219 114.554 -0.195 0.000 2.985 293 T HA 0.047 4.395 4.350 -0.003 0.000 0.266 293 T C 1.167 175.813 174.700 -0.090 0.000 1.076 293 T CA 0.373 62.407 62.100 -0.110 0.000 1.135 293 T CB -0.176 68.643 68.868 -0.082 0.000 0.890 293 T HN 0.131 nan 8.240 nan 0.000 0.480 294 G N 0.220 108.944 108.800 -0.126 0.000 2.539 294 G HA2 0.407 4.365 3.960 -0.003 0.000 0.258 294 G HA3 0.407 4.365 3.960 -0.003 0.000 0.258 294 G C -0.831 174.059 174.900 -0.017 0.000 1.202 294 G CA -0.917 44.148 45.100 -0.059 0.000 0.851 294 G HN 0.481 nan 8.290 nan 0.000 0.556 295 Y N 1.316 121.597 120.300 -0.031 0.000 2.721 295 Y HA 0.246 4.794 4.550 -0.003 0.000 0.329 295 Y C 1.077 176.988 175.900 0.018 0.000 1.211 295 Y CA 0.612 58.711 58.100 -0.001 0.000 1.512 295 Y CB 0.346 38.821 38.460 0.026 0.000 1.249 295 Y HN 1.389 nan 8.280 nan 0.000 0.549 296 A N 3.962 126.274 122.820 -0.847 0.000 2.826 296 A HA -0.138 4.180 4.320 -0.003 0.000 0.274 296 A C 1.600 179.031 177.584 -0.256 0.000 1.443 296 A CA 1.402 53.055 52.037 -0.641 0.000 0.833 296 A CB -2.371 16.146 19.000 -0.805 0.000 1.023 296 A HN 2.626 nan 8.150 nan 0.000 0.600 297 G N -2.787 105.882 108.800 -0.218 0.000 2.160 297 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.251 297 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.251 297 G C -0.035 174.722 174.900 -0.239 0.000 1.008 297 G CA 0.498 45.453 45.100 -0.242 0.000 0.724 297 G HN 1.489 nan 8.290 nan 0.000 0.514 298 L N 1.699 122.829 121.223 -0.155 0.000 2.289 298 L HA 0.567 4.905 4.340 -0.003 0.000 0.285 298 L C 1.340 178.128 176.870 -0.137 0.000 1.049 298 L CA -0.276 54.500 54.840 -0.106 0.000 0.804 298 L CB 1.571 43.614 42.059 -0.026 0.000 1.195 298 L HN 0.397 nan 8.230 nan 0.000 0.428 299 S N 0.468 116.083 115.700 -0.142 0.000 2.617 299 S HA 0.084 4.552 4.470 -0.003 0.000 0.259 299 S C 0.633 175.145 174.600 -0.148 0.000 1.301 299 S CA -0.602 57.516 58.200 -0.138 0.000 0.984 299 S CB 0.968 64.101 63.200 -0.113 0.000 0.954 299 S HN 0.610 nan 8.310 nan 0.000 0.572 300 D N 1.155 121.464 120.400 -0.152 0.000 2.149 300 D HA -0.053 4.585 4.640 -0.003 0.000 0.198 300 D C 2.023 178.164 176.300 -0.265 0.000 0.990 300 D CA 1.875 55.720 54.000 -0.259 0.000 0.839 300 D CB -0.970 39.755 40.800 -0.127 0.000 0.948 300 D HN 0.732 nan 8.370 nan 0.000 0.460 301 T N 0.432 114.944 114.554 -0.070 0.000 2.746 301 T HA -0.099 4.249 4.350 -0.003 0.000 0.267 301 T C 2.044 176.759 174.700 0.025 0.000 1.039 301 T CA 1.471 63.591 62.100 0.034 0.000 1.142 301 T CB -0.328 68.559 68.868 0.032 0.000 0.866 301 T HN 0.197 nan 8.240 nan 0.000 0.444 302 A N 1.802 124.588 122.820 -0.058 0.000 1.877 302 A HA -0.107 4.211 4.320 -0.003 0.000 0.216 302 A C 2.329 179.862 177.584 -0.084 0.000 1.186 302 A CA 1.845 53.836 52.037 -0.077 0.000 0.620 302 A CB -0.636 18.297 19.000 -0.111 0.000 0.822 302 A HN 0.428 nan 8.150 nan 0.000 0.443 303 R N -1.085 119.311 120.500 -0.172 0.000 2.081 303 R HA -0.185 4.153 4.340 -0.003 0.000 0.235 303 R C 2.012 178.217 176.300 -0.157 0.000 1.131 303 R CA 1.964 57.918 56.100 -0.243 0.000 0.960 303 R CB -0.471 29.669 30.300 -0.265 0.000 0.856 303 R HN 0.779 nan 8.270 nan 0.000 0.436 304 H N -1.857 117.197 119.070 -0.027 0.000 2.389 304 H HA -0.158 4.396 4.556 -0.003 0.000 0.299 304 H C 1.712 177.045 175.328 0.009 0.000 1.081 304 H CA 1.495 57.534 56.048 -0.016 0.000 1.345 304 H CB -0.113 29.648 29.762 -0.003 0.000 1.393 304 H HN 0.289 nan 8.280 nan 0.000 0.520 305 Y N 1.234 121.550 120.300 0.026 0.000 2.128 305 Y HA -0.266 4.282 4.550 -0.003 0.000 0.284 305 Y C 2.253 178.112 175.900 -0.068 0.000 1.154 305 Y CA 1.520 59.613 58.100 -0.011 0.000 1.149 305 Y CB -0.202 38.239 38.460 -0.030 0.000 0.976 305 Y HN 0.079 nan 8.280 nan 0.000 0.505 306 I N -0.226 120.415 120.570 0.119 0.000 2.208 306 I HA -0.330 3.838 4.170 -0.003 0.000 0.245 306 I C 2.688 178.759 176.117 -0.076 0.000 1.097 306 I CA 1.437 62.706 61.300 -0.053 0.000 1.363 306 I CB -1.065 36.735 38.000 -0.332 0.000 1.051 306 I HN 0.403 nan 8.210 nan 0.000 0.413 307 G N 0.595 109.359 108.800 -0.060 0.000 2.476 307 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.218 307 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.218 307 G C 1.707 176.586 174.900 -0.036 0.000 1.164 307 G CA 0.994 46.077 45.100 -0.029 0.000 0.768 307 G HN 0.512 nan 8.290 nan 0.000 0.560 308 G N 0.734 109.505 108.800 -0.047 0.000 2.421 308 G HA2 -0.145 3.813 3.960 -0.003 0.000 0.216 308 G HA3 -0.145 3.813 3.960 -0.003 0.000 0.216 308 G C 1.834 176.687 174.900 -0.078 0.000 1.171 308 G CA 0.783 45.855 45.100 -0.047 0.000 0.775 308 G HN 0.425 nan 8.290 nan 0.000 0.543 309 L N -0.153 120.987 121.223 -0.139 0.000 2.012 309 L HA -0.053 4.285 4.340 -0.003 0.000 0.210 309 L C 2.934 179.723 176.870 -0.136 0.000 1.073 309 L CA 0.814 55.527 54.840 -0.212 0.000 0.748 309 L CB -0.365 41.519 42.059 -0.292 0.000 0.891 309 L HN 0.201 nan 8.230 nan 0.000 0.431 310 L N -1.460 119.730 121.223 -0.055 0.000 2.109 310 L HA -0.205 4.133 4.340 -0.003 0.000 0.207 310 L C 2.633 179.501 176.870 -0.003 0.000 1.086 310 L CA 0.876 55.726 54.840 0.016 0.000 0.760 310 L CB -0.648 41.448 42.059 0.063 0.000 0.910 310 L HN 0.313 nan 8.230 nan 0.000 0.437 311 H N -0.606 118.363 119.070 -0.169 0.000 2.357 311 H HA -0.127 4.427 4.556 -0.003 0.000 0.301 311 H C 2.082 177.193 175.328 -0.362 0.000 1.082 311 H CA 1.657 57.532 56.048 -0.289 0.000 1.342 311 H CB 0.121 29.629 29.762 -0.423 0.000 1.389 311 H HN 0.248 nan 8.280 nan 0.000 0.511 312 H N -0.477 118.393 119.070 -0.334 0.000 2.553 312 H HA 0.283 4.837 4.556 -0.003 0.000 0.265 312 H C 2.149 177.364 175.328 -0.188 0.000 0.964 312 H CA 0.614 56.388 56.048 -0.456 0.000 1.156 312 H CB -0.102 29.165 29.762 -0.825 0.000 1.411 312 H HN 0.519 nan 8.280 nan 0.000 0.558 313 A N 2.298 125.119 122.820 0.002 0.000 1.896 313 A HA -0.173 4.145 4.320 -0.003 0.000 0.220 313 A C -0.128 177.556 177.584 0.167 0.000 1.206 313 A CA 1.681 53.801 52.037 0.137 0.000 0.647 313 A CB -1.401 17.710 19.000 0.186 0.000 0.828 313 A HN 0.298 nan 8.150 nan 0.000 0.455 314 P HA -0.137 nan 4.420 nan 0.000 0.219 314 P C 1.759 179.136 177.300 0.129 0.000 1.146 314 P CA 1.953 65.116 63.100 0.106 0.000 0.808 314 P CB -0.099 31.628 31.700 0.045 0.000 0.779 315 S N -1.815 113.972 115.700 0.146 0.000 2.483 315 S HA 0.020 4.488 4.470 -0.003 0.000 0.221 315 S C 1.780 176.529 174.600 0.249 0.000 1.030 315 S CA 0.033 58.349 58.200 0.193 0.000 0.925 315 S CB -1.314 62.038 63.200 0.253 0.000 0.795 315 S HN -0.033 nan 8.310 nan 0.000 0.511 316 L N 2.030 123.427 121.223 0.291 0.000 2.083 316 L HA 0.179 4.517 4.340 -0.003 0.000 0.209 316 L C 2.120 179.206 176.870 0.360 0.000 1.083 316 L CA 1.533 56.582 54.840 0.348 0.000 0.752 316 L CB -0.691 41.545 42.059 0.295 0.000 0.899 316 L HN 0.371 nan 8.230 nan 0.000 0.433 317 L N -0.632 120.788 121.223 0.329 0.000 2.353 317 L HA -0.159 4.178 4.340 -0.003 0.000 0.220 317 L C 2.519 179.564 176.870 0.290 0.000 1.133 317 L CA 0.855 55.895 54.840 0.333 0.000 0.798 317 L CB -1.137 41.136 42.059 0.357 0.000 0.922 317 L HN 0.397 nan 8.230 nan 0.000 0.445 318 A N -0.315 122.613 122.820 0.181 0.000 2.070 318 A HA -0.148 4.170 4.320 -0.003 0.000 0.220 318 A C 1.851 179.379 177.584 -0.092 0.000 1.159 318 A CA 1.457 53.517 52.037 0.039 0.000 0.656 318 A CB -0.406 18.513 19.000 -0.135 0.000 0.800 318 A HN 0.405 nan 8.150 nan 0.000 0.453 319 F N -1.178 118.897 119.950 0.207 0.000 2.637 319 F HA 0.033 4.557 4.527 -0.003 0.000 0.284 319 F C 2.633 178.555 175.800 0.203 0.000 1.105 319 F CA 1.040 59.118 58.000 0.130 0.000 1.356 319 F CB -0.003 38.948 39.000 -0.080 0.000 1.096 319 F HN 0.232 nan 8.300 nan 0.000 0.616 320 T N -2.854 111.936 114.554 0.394 0.000 3.054 320 T HA 0.074 4.422 4.350 -0.003 0.000 0.259 320 T C 0.443 175.279 174.700 0.227 0.000 1.092 320 T CA 0.667 62.965 62.100 0.330 0.000 1.121 320 T CB -0.373 68.735 68.868 0.401 0.000 0.912 320 T HN 0.027 nan 8.240 nan 0.000 0.489 321 N N 1.874 120.705 118.700 0.219 0.000 2.703 321 N HA 0.309 5.047 4.740 -0.003 0.000 0.283 321 N C -2.600 173.030 175.510 0.200 0.000 1.851 321 N CA -1.203 51.908 53.050 0.102 0.000 0.826 321 N CB 1.869 40.315 38.487 -0.068 0.000 1.239 321 N HN 0.225 nan 8.380 nan 0.000 0.495 322 P HA 0.006 nan 4.420 nan 0.000 0.253 322 P C -0.225 177.202 177.300 0.211 0.000 1.260 322 P CA 0.581 63.860 63.100 0.298 0.000 0.800 322 P CB 0.114 32.073 31.700 0.432 0.000 1.162 323 T N -4.685 109.987 114.554 0.196 0.000 2.924 323 T HA 0.364 4.712 4.350 -0.003 0.000 0.291 323 T C 1.191 176.019 174.700 0.214 0.000 1.045 323 T CA -0.692 61.493 62.100 0.142 0.000 1.015 323 T CB 1.441 70.358 68.868 0.081 0.000 1.103 323 T HN -0.288 nan 8.240 nan 0.000 0.496 324 V N 1.729 121.726 119.914 0.138 0.000 2.332 324 V HA -0.188 3.930 4.120 -0.003 0.000 0.248 324 V C 2.881 179.075 176.094 0.166 0.000 1.055 324 V CA 2.229 64.624 62.300 0.158 0.000 1.038 324 V CB -1.040 30.815 31.823 0.054 0.000 0.651 324 V HN 1.027 nan 8.190 nan 0.000 0.450 325 N N 0.154 118.893 118.700 0.066 0.000 2.272 325 N HA -0.172 4.566 4.740 -0.003 0.000 0.185 325 N C 1.878 177.388 175.510 0.001 0.000 1.014 325 N CA 1.505 54.565 53.050 0.018 0.000 0.870 325 N CB 0.027 38.495 38.487 -0.033 0.000 0.975 325 N HN 0.499 nan 8.380 nan 0.000 0.433 326 S N -0.104 115.574 115.700 -0.037 0.000 2.387 326 S HA -0.151 4.317 4.470 -0.003 0.000 0.230 326 S C 1.197 175.545 174.600 -0.419 0.000 1.035 326 S CA 1.121 59.163 58.200 -0.263 0.000 1.014 326 S CB -0.383 62.541 63.200 -0.460 0.000 0.836 326 S HN 0.496 nan 8.310 nan 0.000 0.466 327 Y N 0.854 121.179 120.300 0.043 0.000 2.529 327 Y HA 0.197 4.745 4.550 -0.003 0.000 0.290 327 Y C 1.956 177.880 175.900 0.041 0.000 1.177 327 Y CA 0.256 58.384 58.100 0.046 0.000 1.305 327 Y CB -0.050 38.438 38.460 0.047 0.000 1.047 327 Y HN 0.023 nan 8.280 nan 0.000 0.522 328 K N 0.052 120.498 120.400 0.077 0.000 2.365 328 K HA -0.008 4.310 4.320 -0.003 0.000 0.197 328 K C 2.078 178.677 176.600 -0.001 0.000 1.042 328 K CA 0.458 56.774 56.287 0.048 0.000 0.987 328 K CB 0.102 32.624 32.500 0.036 0.000 0.779 328 K HN 0.189 nan 8.250 nan 0.000 0.484 329 R N 0.041 120.521 120.500 -0.032 0.000 2.087 329 R HA 0.151 4.489 4.340 -0.003 0.000 0.216 329 R C 0.169 176.447 176.300 -0.036 0.000 1.114 329 R CA 0.373 56.444 56.100 -0.049 0.000 1.002 329 R CB 0.154 30.426 30.300 -0.045 0.000 0.903 329 R HN 0.049 nan 8.270 nan 0.000 0.445 330 L N 4.058 125.258 121.223 -0.037 0.000 2.416 330 L HA 0.177 4.515 4.340 -0.003 0.000 0.243 330 L C -0.612 176.335 176.870 0.129 0.000 1.373 330 L CA -0.556 54.304 54.840 0.032 0.000 1.227 330 L CB 0.513 42.567 42.059 -0.007 0.000 1.428 330 L HN 0.067 nan 8.230 nan 0.000 0.425 331 V N -0.889 119.107 119.914 0.137 0.000 2.394 331 V HA 0.324 4.442 4.120 -0.003 0.000 0.282 331 V C -1.661 174.648 176.094 0.358 0.000 1.031 331 V CA -2.023 60.417 62.300 0.234 0.000 0.881 331 V CB 1.123 33.055 31.823 0.182 0.000 0.982 331 V HN 0.207 nan 8.190 nan 0.000 0.451 332 P HA -0.055 nan 4.420 nan 0.000 0.228 332 P C 0.986 178.334 177.300 0.081 0.000 1.143 332 P CA 1.774 64.968 63.100 0.157 0.000 0.771 332 P CB -0.047 31.723 31.700 0.117 0.000 0.764 333 G N -3.508 105.314 108.800 0.037 0.000 4.867 333 G HA2 0.342 4.300 3.960 -0.003 0.000 0.258 333 G HA3 0.342 4.300 3.960 -0.003 0.000 0.258 333 G C -0.621 173.844 174.900 -0.725 0.000 0.999 333 G CA -0.107 44.775 45.100 -0.364 0.000 0.797 333 G HN 0.103 nan 8.290 nan 0.000 0.505 334 Y N -0.736 119.588 120.300 0.040 0.000 3.320 334 Y HA 0.365 4.913 4.550 -0.003 0.000 0.276 334 Y C 1.293 177.212 175.900 0.032 0.000 2.015 334 Y CA -0.940 57.181 58.100 0.034 0.000 0.982 334 Y CB 0.410 38.891 38.460 0.035 0.000 1.555 334 Y HN -0.028 nan 8.280 nan 0.000 0.545 335 E N 0.837 121.178 120.200 0.235 0.000 2.502 335 E HA 0.199 4.547 4.350 -0.003 0.000 0.194 335 E C 0.177 176.849 176.600 0.120 0.000 1.062 335 E CA 0.390 56.869 56.400 0.132 0.000 0.867 335 E CB -0.137 29.624 29.700 0.101 0.000 0.888 335 E HN 0.470 nan 8.360 nan 0.000 0.510 336 A N 4.244 127.158 122.820 0.157 0.000 2.583 336 A HA -0.012 4.306 4.320 -0.003 0.000 0.249 336 A C -1.809 175.831 177.584 0.093 0.000 1.035 336 A CA -0.674 51.436 52.037 0.122 0.000 0.777 336 A CB -0.313 18.784 19.000 0.162 0.000 0.942 336 A HN -0.040 nan 8.150 nan 0.000 0.516 337 P HA 0.034 nan 4.420 nan 0.000 0.238 337 P C 0.327 177.662 177.300 0.059 0.000 1.679 337 P CA 0.503 63.632 63.100 0.048 0.000 1.080 337 P CB -0.657 31.051 31.700 0.013 0.000 1.961 338 I N -2.964 117.658 120.570 0.088 0.000 4.227 338 I HA 0.275 4.443 4.170 -0.003 0.000 0.334 338 I C 0.162 176.347 176.117 0.113 0.000 1.341 338 I CA -0.365 61.000 61.300 0.108 0.000 1.123 338 I CB -0.149 37.923 38.000 0.121 0.000 1.097 338 I HN -0.175 nan 8.210 nan 0.000 0.399 339 N N 3.339 122.100 118.700 0.102 0.000 2.411 339 N HA 0.294 5.032 4.740 -0.003 0.000 0.259 339 N C -0.094 175.488 175.510 0.120 0.000 1.103 339 N CA -0.020 53.089 53.050 0.097 0.000 0.954 339 N CB 1.932 40.464 38.487 0.076 0.000 1.085 339 N HN 0.329 nan 8.380 nan 0.000 0.485 340 L N 2.916 124.211 121.223 0.119 0.000 2.697 340 L HA 0.072 4.410 4.340 -0.003 0.000 0.239 340 L C 0.249 177.200 176.870 0.134 0.000 1.430 340 L CA -0.307 54.615 54.840 0.137 0.000 1.193 340 L CB -0.828 41.299 42.059 0.114 0.000 1.516 340 L HN 0.253 nan 8.230 nan 0.000 0.439 341 V N -2.716 117.286 119.914 0.147 0.000 3.102 341 V HA 0.574 4.692 4.120 -0.003 0.000 0.312 341 V C -0.641 175.594 176.094 0.235 0.000 1.135 341 V CA -1.118 61.275 62.300 0.156 0.000 1.022 341 V CB 1.666 33.527 31.823 0.064 0.000 1.056 341 V HN 0.284 nan 8.190 nan 0.000 0.436 342 Y N 0.219 120.559 120.300 0.066 0.000 2.457 342 Y HA 0.919 5.467 4.550 -0.003 0.000 0.333 342 Y C 0.070 176.026 175.900 0.094 0.000 1.119 342 Y CA -0.218 57.935 58.100 0.089 0.000 1.143 342 Y CB 1.917 40.438 38.460 0.101 0.000 1.230 342 Y HN 1.003 nan 8.280 nan 0.000 0.469 343 S N 0.840 116.602 115.700 0.104 0.000 2.615 343 S HA 0.229 4.697 4.470 -0.003 0.000 0.269 343 S C -0.507 174.160 174.600 0.112 0.000 1.161 343 S CA -0.664 57.559 58.200 0.039 0.000 0.817 343 S CB 2.163 65.377 63.200 0.024 0.000 1.131 343 S HN 0.932 nan 8.310 nan 0.000 0.467 344 Q N -0.351 119.508 119.800 0.098 0.000 2.322 344 Q HA 0.389 4.727 4.340 -0.003 0.000 0.250 344 Q C 1.484 177.510 176.000 0.042 0.000 0.853 344 Q CA -0.035 55.806 55.803 0.063 0.000 0.951 344 Q CB 0.284 29.040 28.738 0.030 0.000 1.114 344 Q HN 0.654 nan 8.270 nan 0.000 0.523 345 R N -0.787 119.739 120.500 0.043 0.000 2.412 345 R HA 0.181 4.519 4.340 -0.003 0.000 0.212 345 R C 0.159 176.477 176.300 0.031 0.000 0.878 345 R CA -0.149 55.971 56.100 0.033 0.000 1.022 345 R CB 0.440 30.760 30.300 0.032 0.000 1.265 345 R HN -0.057 nan 8.270 nan 0.000 0.620 346 N N 2.705 121.423 118.700 0.030 0.000 2.402 346 N HA -0.018 4.720 4.740 -0.003 0.000 0.259 346 N C -0.322 175.204 175.510 0.028 0.000 1.167 346 N CA 0.275 53.342 53.050 0.028 0.000 0.949 346 N CB 0.621 39.122 38.487 0.023 0.000 1.212 346 N HN 0.040 nan 8.380 nan 0.000 0.493 347 R N 2.411 122.927 120.500 0.027 0.000 4.779 347 R HA 0.044 4.382 4.340 -0.003 0.000 0.217 347 R C 0.335 176.652 176.300 0.029 0.000 1.934 347 R CA 0.088 56.200 56.100 0.019 0.000 1.623 347 R CB -0.352 29.964 30.300 0.027 0.000 1.364 347 R HN 0.460 nan 8.270 nan 0.000 0.799 348 S N -1.464 114.257 115.700 0.034 0.000 2.760 348 S HA 0.248 4.716 4.470 -0.003 0.000 0.263 348 S C -0.456 174.178 174.600 0.056 0.000 1.007 348 S CA -0.068 58.161 58.200 0.048 0.000 1.358 348 S CB 0.582 63.812 63.200 0.050 0.000 1.228 348 S HN 0.365 nan 8.310 nan 0.000 0.684 349 A N 0.605 123.458 122.820 0.056 0.000 2.306 349 A HA 0.577 4.895 4.320 -0.003 0.000 0.314 349 A C 1.477 179.123 177.584 0.102 0.000 1.164 349 A CA -0.295 51.793 52.037 0.085 0.000 0.822 349 A CB 0.168 19.223 19.000 0.092 0.000 1.130 349 A HN 0.522 nan 8.150 nan 0.000 0.496 350 C N 0.988 120.383 119.300 0.158 0.000 2.385 350 C HA -0.040 4.418 4.460 -0.003 0.000 0.275 350 C C 1.156 176.339 174.990 0.321 0.000 1.207 350 C CA 0.819 59.979 59.018 0.238 0.000 1.760 350 C CB -0.963 27.022 27.740 0.408 0.000 2.051 350 C HN 0.538 nan 8.230 nan 0.000 0.467 351 V N 1.279 121.376 119.914 0.304 0.000 2.384 351 V HA 0.423 4.541 4.120 -0.003 0.000 0.287 351 V C 0.012 176.224 176.094 0.198 0.000 1.020 351 V CA -0.270 62.198 62.300 0.280 0.000 0.850 351 V CB 1.239 33.216 31.823 0.258 0.000 0.987 351 V HN 0.346 nan 8.190 nan 0.000 0.436 352 R N 4.264 124.830 120.500 0.111 0.000 2.637 352 R HA 0.621 4.959 4.340 -0.003 0.000 0.291 352 R C -1.325 175.014 176.300 0.066 0.000 0.963 352 R CA -0.846 55.299 56.100 0.074 0.000 0.901 352 R CB 1.675 31.970 30.300 -0.009 0.000 1.160 352 R HN 0.519 nan 8.270 nan 0.000 0.457 353 I N 5.781 126.405 120.570 0.089 0.000 2.337 353 I HA 0.279 4.446 4.170 -0.003 0.000 0.285 353 I C -2.082 174.055 176.117 0.034 0.000 1.041 353 I CA -2.933 58.405 61.300 0.063 0.000 1.199 353 I CB 0.772 38.824 38.000 0.085 0.000 1.370 353 I HN 0.347 nan 8.210 nan 0.000 0.470 354 P HA 0.162 nan 4.420 nan 0.000 0.266 354 P C -0.077 177.239 177.300 0.025 0.000 1.195 354 P CA -0.007 63.121 63.100 0.046 0.000 0.768 354 P CB 0.947 32.703 31.700 0.093 0.000 0.838 355 I N 2.678 123.259 120.570 0.018 0.000 2.379 355 I HA 0.088 4.256 4.170 -0.003 0.000 0.290 355 I C 1.312 177.431 176.117 0.004 0.000 1.063 355 I CA 0.329 61.631 61.300 0.004 0.000 1.351 355 I CB 0.360 38.360 38.000 -0.001 0.000 1.410 355 I HN 0.417 nan 8.210 nan 0.000 0.505 356 T N 1.076 115.629 114.554 -0.002 0.000 3.111 356 T HA 0.431 4.779 4.350 -0.003 0.000 0.284 356 T C 0.922 175.607 174.700 -0.025 0.000 0.983 356 T CA 0.011 62.102 62.100 -0.014 0.000 0.900 356 T CB 0.455 69.311 68.868 -0.019 0.000 1.132 356 T HN 0.902 nan 8.240 nan 0.000 0.531 357 G N 2.572 111.368 108.800 -0.008 0.000 2.550 357 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.277 357 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.277 357 G C 0.959 175.864 174.900 0.009 0.000 1.190 357 G CA 0.934 46.032 45.100 -0.003 0.000 0.971 357 G HN 1.358 nan 8.290 nan 0.000 0.559 358 S N -0.011 115.670 115.700 -0.032 0.000 2.540 358 S HA 0.258 4.726 4.470 -0.003 0.000 0.218 358 S C 0.650 175.045 174.600 -0.341 0.000 0.977 358 S CA 0.925 59.086 58.200 -0.064 0.000 0.918 358 S CB 0.208 63.426 63.200 0.030 0.000 0.806 358 S HN 1.032 nan 8.310 nan 0.000 0.496 359 N N 4.140 122.671 118.700 -0.281 0.000 2.416 359 N HA 0.196 4.934 4.740 -0.003 0.000 0.265 359 N C -1.261 173.942 175.510 -0.511 0.000 1.195 359 N CA -1.916 50.948 53.050 -0.310 0.000 0.943 359 N CB 1.097 39.488 38.487 -0.160 0.000 1.115 359 N HN 0.113 nan 8.380 nan 0.000 0.481 360 P HA -0.133 nan 4.420 nan 0.000 0.218 360 P C 0.527 177.629 177.300 -0.330 0.000 1.149 360 P CA 1.310 63.942 63.100 -0.779 0.000 0.817 360 P CB 0.394 31.777 31.700 -0.529 0.000 0.785 361 K N 0.136 120.427 120.400 -0.183 0.000 2.097 361 K HA -0.011 4.307 4.320 -0.003 0.000 0.205 361 K C 2.224 178.883 176.600 0.099 0.000 1.050 361 K CA 1.420 57.733 56.287 0.044 0.000 0.938 361 K CB -0.480 32.132 32.500 0.187 0.000 0.718 361 K HN 0.057 nan 8.250 nan 0.000 0.442 362 A N 1.557 124.364 122.820 -0.021 0.000 2.119 362 A HA -0.048 4.270 4.320 -0.003 0.000 0.216 362 A C 0.911 178.478 177.584 -0.028 0.000 1.152 362 A CA 0.316 52.338 52.037 -0.026 0.000 0.708 362 A CB -0.072 18.900 19.000 -0.046 0.000 0.805 362 A HN 0.007 nan 8.150 nan 0.000 0.460 363 K N 1.614 121.996 120.400 -0.030 0.000 2.447 363 K HA 0.189 4.507 4.320 -0.003 0.000 0.281 363 K C 0.327 176.919 176.600 -0.013 0.000 1.031 363 K CA 0.392 56.684 56.287 0.008 0.000 1.019 363 K CB -0.002 32.554 32.500 0.094 0.000 0.918 363 K HN 0.675 nan 8.250 nan 0.000 0.476 364 R N 2.339 122.825 120.500 -0.024 0.000 2.728 364 R HA 0.499 4.837 4.340 -0.003 0.000 0.274 364 R C -1.504 174.757 176.300 -0.064 0.000 1.030 364 R CA -1.131 54.929 56.100 -0.067 0.000 0.876 364 R CB 0.189 30.452 30.300 -0.061 0.000 1.259 364 R HN 0.304 nan 8.270 nan 0.000 0.468 365 L N -1.771 119.380 121.223 -0.120 0.000 2.346 365 L HA 0.645 4.983 4.340 -0.003 0.000 0.276 365 L C -0.454 176.358 176.870 -0.097 0.000 1.006 365 L CA -0.635 54.154 54.840 -0.084 0.000 0.817 365 L CB 1.948 43.949 42.059 -0.097 0.000 1.272 365 L HN 0.775 nan 8.230 nan 0.000 0.421 366 E N 2.374 122.517 120.200 -0.096 0.000 2.092 366 E HA 0.294 4.642 4.350 -0.003 0.000 0.271 366 E C -1.675 174.936 176.600 0.018 0.000 0.919 366 E CA -0.744 55.523 56.400 -0.222 0.000 0.760 366 E CB 0.916 30.357 29.700 -0.432 0.000 1.106 366 E HN 0.605 nan 8.360 nan 0.000 0.408 367 F N 4.628 124.533 119.950 -0.076 0.000 2.421 367 F HA 0.293 4.818 4.527 -0.003 0.000 0.358 367 F C 0.728 176.559 175.800 0.051 0.000 1.115 367 F CA -0.628 57.393 58.000 0.036 0.000 1.160 367 F CB 0.700 39.775 39.000 0.125 0.000 1.123 367 F HN 0.558 nan 8.300 nan 0.000 0.508 368 R N 1.964 122.350 120.500 -0.190 0.000 2.265 368 R HA 0.042 4.380 4.340 -0.003 0.000 0.194 368 R C 1.925 178.126 176.300 -0.164 0.000 0.931 368 R CA 0.680 56.685 56.100 -0.157 0.000 1.032 368 R CB 0.210 30.390 30.300 -0.201 0.000 0.980 368 R HN 0.567 nan 8.270 nan 0.000 0.497 369 S N 1.188 116.568 115.700 -0.533 0.000 2.383 369 S HA 0.013 4.480 4.470 -0.003 0.000 0.227 369 S C -1.813 172.641 174.600 -0.243 0.000 1.026 369 S CA 0.554 58.520 58.200 -0.391 0.000 0.981 369 S CB -0.710 62.191 63.200 -0.499 0.000 0.818 369 S HN 0.181 nan 8.310 nan 0.000 0.472 370 P HA 0.192 nan 4.420 nan 0.000 0.270 370 P C -0.529 176.791 177.300 0.034 0.000 1.227 370 P CA 0.063 63.151 63.100 -0.021 0.000 0.788 370 P CB 0.371 32.141 31.700 0.115 0.000 0.926 371 D N -2.204 118.240 120.400 0.073 0.000 2.714 371 D HA 0.314 4.952 4.640 -0.003 0.000 0.278 371 D C -0.246 176.144 176.300 0.149 0.000 1.102 371 D CA -0.664 53.393 54.000 0.095 0.000 1.108 371 D CB 0.078 40.911 40.800 0.055 0.000 1.444 371 D HN -0.019 nan 8.370 nan 0.000 0.568 372 S N -1.148 114.668 115.700 0.193 0.000 2.614 372 S HA 0.074 4.542 4.470 -0.003 0.000 0.230 372 S C 1.177 175.873 174.600 0.160 0.000 0.952 372 S CA 0.101 58.426 58.200 0.208 0.000 0.949 372 S CB -0.489 62.934 63.200 0.372 0.000 0.786 372 S HN 0.524 nan 8.310 nan 0.000 0.478 373 S N 0.412 116.201 115.700 0.149 0.000 2.593 373 S HA 0.291 4.759 4.470 -0.003 0.000 0.217 373 S C 1.093 175.774 174.600 0.134 0.000 0.966 373 S CA 0.204 58.485 58.200 0.134 0.000 0.914 373 S CB 0.269 63.537 63.200 0.113 0.000 0.776 373 S HN 0.459 nan 8.310 nan 0.000 0.523 374 G N 1.238 110.127 108.800 0.149 0.000 3.267 374 G HA2 0.383 4.341 3.960 -0.003 0.000 0.200 374 G HA3 0.383 4.341 3.960 -0.003 0.000 0.200 374 G C -0.925 174.070 174.900 0.158 0.000 1.603 374 G CA -0.496 44.728 45.100 0.206 0.000 0.753 374 G HN 0.348 nan 8.290 nan 0.000 0.755 375 N N 1.001 119.807 118.700 0.177 0.000 2.531 375 N HA 0.344 5.082 4.740 -0.003 0.000 0.268 375 N C -1.912 173.536 175.510 -0.104 0.000 1.023 375 N CA -1.815 51.289 53.050 0.091 0.000 0.896 375 N CB 2.805 41.420 38.487 0.213 0.000 1.233 375 N HN -0.055 nan 8.380 nan 0.000 0.512 376 P HA -0.086 nan 4.420 nan 0.000 0.219 376 P C 0.879 177.640 177.300 -0.898 0.000 1.150 376 P CA 1.082 63.675 63.100 -0.845 0.000 0.814 376 P CB 0.234 31.346 31.700 -0.979 0.000 0.787 377 Y N 0.334 120.400 120.300 -0.390 0.000 2.128 377 Y HA -0.153 4.395 4.550 -0.003 0.000 0.284 377 Y C 2.698 178.440 175.900 -0.264 0.000 1.154 377 Y CA 1.153 59.084 58.100 -0.283 0.000 1.149 377 Y CB -1.632 36.715 38.460 -0.189 0.000 0.976 377 Y HN -0.184 nan 8.280 nan 0.000 0.505 378 L N -1.038 120.139 121.223 -0.075 0.000 2.109 378 L HA -0.131 4.207 4.340 -0.003 0.000 0.207 378 L C 2.674 179.484 176.870 -0.100 0.000 1.086 378 L CA 0.899 55.638 54.840 -0.168 0.000 0.760 378 L CB -0.930 40.982 42.059 -0.245 0.000 0.910 378 L HN 0.225 nan 8.230 nan 0.000 0.437 379 A N 0.421 123.218 122.820 -0.039 0.000 1.858 379 A HA -0.189 4.129 4.320 -0.003 0.000 0.216 379 A C 2.047 179.775 177.584 0.241 0.000 1.190 379 A CA 1.425 53.540 52.037 0.131 0.000 0.617 379 A CB -0.685 18.403 19.000 0.145 0.000 0.827 379 A HN 0.260 nan 8.150 nan 0.000 0.443 380 F N 0.973 120.859 119.950 -0.106 0.000 2.134 380 F HA -0.106 4.419 4.527 -0.003 0.000 0.299 380 F C 2.863 178.494 175.800 -0.281 0.000 1.097 380 F CA 0.890 58.628 58.000 -0.437 0.000 1.264 380 F CB -1.383 37.082 39.000 -0.893 0.000 1.001 380 F HN 0.154 nan 8.300 nan 0.000 0.479 381 S N 0.319 116.043 115.700 0.040 0.000 2.353 381 S HA -0.196 4.272 4.470 -0.003 0.000 0.222 381 S C 2.404 177.111 174.600 0.178 0.000 1.035 381 S CA 1.282 59.537 58.200 0.091 0.000 1.025 381 S CB -0.796 62.412 63.200 0.012 0.000 0.902 381 S HN 0.360 nan 8.310 nan 0.000 0.440 382 A N 1.365 124.255 122.820 0.117 0.000 1.902 382 A HA -0.090 4.228 4.320 -0.003 0.000 0.217 382 A C 2.171 179.833 177.584 0.130 0.000 1.181 382 A CA 1.584 53.588 52.037 -0.054 0.000 0.623 382 A CB -0.647 18.231 19.000 -0.204 0.000 0.818 382 A HN 0.470 nan 8.150 nan 0.000 0.443 383 M N -1.387 118.358 119.600 0.241 0.000 2.080 383 M HA -0.159 4.319 4.480 -0.003 0.000 0.260 383 M C 2.230 178.682 176.300 0.254 0.000 1.068 383 M CA 1.743 57.217 55.300 0.289 0.000 1.109 383 M CB -0.440 32.464 32.600 0.507 0.000 1.342 383 M HN 0.481 nan 8.290 nan 0.000 0.405 384 L N 0.458 121.908 121.223 0.378 0.000 2.012 384 L HA -0.225 4.112 4.340 -0.003 0.000 0.210 384 L C 2.318 179.268 176.870 0.133 0.000 1.073 384 L CA 1.847 56.888 54.840 0.336 0.000 0.748 384 L CB -0.455 41.845 42.059 0.402 0.000 0.891 384 L HN 0.267 nan 8.230 nan 0.000 0.431 385 M N -0.630 119.055 119.600 0.142 0.000 2.159 385 M HA -0.141 4.337 4.480 -0.003 0.000 0.263 385 M C 2.432 178.818 176.300 0.143 0.000 1.063 385 M CA 1.757 57.130 55.300 0.121 0.000 1.110 385 M CB -1.884 30.722 32.600 0.010 0.000 1.374 385 M HN 0.452 nan 8.290 nan 0.000 0.411 386 A N 0.370 123.261 122.820 0.118 0.000 1.877 386 A HA -0.008 4.310 4.320 -0.003 0.000 0.216 386 A C 2.486 179.951 177.584 -0.198 0.000 1.186 386 A CA 2.029 54.029 52.037 -0.062 0.000 0.620 386 A CB -1.486 17.460 19.000 -0.091 0.000 0.822 386 A HN 0.498 nan 8.150 nan 0.000 0.443 387 G N -0.209 108.283 108.800 -0.513 0.000 2.440 387 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.218 387 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.218 387 G C 1.553 176.172 174.900 -0.467 0.000 1.154 387 G CA 1.064 45.487 45.100 -1.129 0.000 0.767 387 G HN 0.427 nan 8.290 nan 0.000 0.552 388 L N 0.201 121.314 121.223 -0.184 0.000 2.093 388 L HA -0.042 4.296 4.340 -0.003 0.000 0.208 388 L C 2.512 179.418 176.870 0.060 0.000 1.085 388 L CA 1.508 56.367 54.840 0.031 0.000 0.755 388 L CB -0.408 41.758 42.059 0.179 0.000 0.904 388 L HN 0.238 nan 8.230 nan 0.000 0.435 389 D N 0.064 120.504 120.400 0.067 0.000 2.144 389 D HA -0.141 4.497 4.640 -0.003 0.000 0.199 389 D C 2.155 178.486 176.300 0.052 0.000 0.984 389 D CA 1.251 55.309 54.000 0.097 0.000 0.834 389 D CB 0.038 40.926 40.800 0.147 0.000 0.955 389 D HN 0.209 nan 8.370 nan 0.000 0.465 390 G N 0.168 108.973 108.800 0.008 0.000 2.422 390 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.218 390 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.218 390 G C 1.686 176.581 174.900 -0.010 0.000 1.146 390 G CA 0.769 45.860 45.100 -0.015 0.000 0.769 390 G HN 0.343 nan 8.290 nan 0.000 0.547 391 I N 0.104 120.687 120.570 0.021 0.000 2.193 391 I HA -0.071 4.097 4.170 -0.003 0.000 0.240 391 I C 2.780 178.873 176.117 -0.039 0.000 1.084 391 I CA 0.983 62.307 61.300 0.039 0.000 1.365 391 I CB -0.155 37.903 38.000 0.098 0.000 1.064 391 I HN 0.026 nan 8.210 nan 0.000 0.410 392 K N 0.684 121.080 120.400 -0.007 0.000 2.074 392 K HA -0.154 4.164 4.320 -0.003 0.000 0.209 392 K C 1.166 177.734 176.600 -0.054 0.000 1.048 392 K CA 1.325 57.605 56.287 -0.012 0.000 0.926 392 K CB -0.245 32.276 32.500 0.034 0.000 0.713 392 K HN 0.363 nan 8.250 nan 0.000 0.444 393 N N 0.978 119.636 118.700 -0.070 0.000 2.276 393 N HA 0.024 4.762 4.740 -0.003 0.000 0.212 393 N C -0.696 174.699 175.510 -0.193 0.000 1.127 393 N CA 0.137 53.127 53.050 -0.100 0.000 0.834 393 N CB 0.638 39.085 38.487 -0.067 0.000 1.014 393 N HN 0.081 nan 8.380 nan 0.000 0.491 394 K N 0.868 121.072 120.400 -0.326 0.000 3.078 394 K HA -0.175 4.143 4.320 -0.003 0.000 0.261 394 K C -0.298 176.039 176.600 -0.438 0.000 0.947 394 K CA 0.413 56.263 56.287 -0.729 0.000 0.702 394 K CB -1.446 30.695 32.500 -0.598 0.000 1.318 394 K HN 0.373 nan 8.250 nan 0.000 0.473 395 I N 1.821 122.262 120.570 -0.215 0.000 2.598 395 I HA -0.052 4.116 4.170 -0.003 0.000 0.284 395 I C 0.971 177.111 176.117 0.039 0.000 1.140 395 I CA 0.297 61.532 61.300 -0.108 0.000 1.420 395 I CB 0.377 38.291 38.000 -0.143 0.000 1.387 395 I HN 0.081 nan 8.210 nan 0.000 0.553 396 E N 8.531 128.743 120.200 0.020 0.000 2.167 396 E HA 0.324 4.672 4.350 -0.003 0.000 0.284 396 E C -2.054 174.565 176.600 0.030 0.000 1.016 396 E CA -1.752 54.689 56.400 0.068 0.000 0.817 396 E CB 0.892 30.625 29.700 0.054 0.000 1.080 396 E HN 0.358 nan 8.360 nan 0.000 0.397 397 P HA 0.103 nan 4.420 nan 0.000 0.274 397 P C -0.168 177.202 177.300 0.115 0.000 1.237 397 P CA -0.398 62.745 63.100 0.071 0.000 0.793 397 P CB 0.972 32.700 31.700 0.046 0.000 0.977 398 Q N 0.066 119.933 119.800 0.111 0.000 2.469 398 Q HA 0.228 4.566 4.340 -0.003 0.000 0.279 398 Q C 0.406 176.455 176.000 0.081 0.000 1.097 398 Q CA -0.109 55.740 55.803 0.077 0.000 0.951 398 Q CB 0.121 28.895 28.738 0.059 0.000 1.297 398 Q HN 0.587 nan 8.270 nan 0.000 0.465 399 A N 3.736 126.551 122.820 -0.008 0.000 2.567 399 A HA 0.148 4.466 4.320 -0.003 0.000 0.240 399 A C -1.948 175.501 177.584 -0.226 0.000 1.053 399 A CA -1.029 50.942 52.037 -0.109 0.000 0.755 399 A CB -0.522 18.409 19.000 -0.115 0.000 0.978 399 A HN 0.435 nan 8.150 nan 0.000 0.507 400 P HA 0.222 nan 4.420 nan 0.000 0.268 400 P C -0.757 176.305 177.300 -0.397 0.000 1.208 400 P CA -0.032 62.628 63.100 -0.734 0.000 0.777 400 P CB 0.572 31.507 31.700 -1.274 0.000 0.875 401 V N 2.343 122.100 119.914 -0.262 0.000 2.376 401 V HA 0.150 4.268 4.120 -0.003 0.000 0.287 401 V C 0.458 176.504 176.094 -0.080 0.000 1.015 401 V CA -0.058 62.160 62.300 -0.136 0.000 0.834 401 V CB 1.344 33.122 31.823 -0.075 0.000 1.001 401 V HN 0.417 nan 8.190 nan 0.000 0.428 402 D N 2.185 122.552 120.400 -0.054 0.000 2.366 402 D HA 0.135 4.773 4.640 -0.003 0.000 0.205 402 D C 0.674 176.975 176.300 0.002 0.000 1.022 402 D CA 0.589 54.588 54.000 -0.003 0.000 0.868 402 D CB 0.563 41.380 40.800 0.029 0.000 0.953 402 D HN 0.485 nan 8.370 nan 0.000 0.514 403 K N 1.024 121.418 120.400 -0.009 0.000 2.098 403 K HA 0.201 4.519 4.320 -0.003 0.000 0.261 403 K C -0.084 176.516 176.600 0.000 0.000 0.987 403 K CA -0.786 55.499 56.287 -0.002 0.000 0.916 403 K CB 1.215 33.711 32.500 -0.007 0.000 1.039 403 K HN -0.165 nan 8.250 nan 0.000 0.455 414 A N 0.189 123.014 122.820 0.008 0.000 2.235 414 A HA 0.318 4.636 4.320 -0.003 0.000 0.208 414 A C 1.975 179.566 177.584 0.013 0.000 1.172 414 A CA 1.973 54.017 52.037 0.011 0.000 0.786 414 A CB -0.586 18.420 19.000 0.010 0.000 0.804 414 A HN 0.891 nan 8.150 nan 0.000 0.479 415 S N -0.400 115.306 115.700 0.010 0.000 2.383 415 S HA 0.050 4.518 4.470 -0.003 0.000 0.227 415 S C 0.703 175.312 174.600 0.015 0.000 1.026 415 S CA 0.388 58.593 58.200 0.009 0.000 0.981 415 S CB -0.347 62.855 63.200 0.003 0.000 0.818 415 S HN 0.485 nan 8.310 nan 0.000 0.472 416 I N 3.658 124.239 120.570 0.019 0.000 2.352 416 I HA 0.273 4.441 4.170 -0.003 0.000 0.290 416 I C -2.091 174.048 176.117 0.038 0.000 1.036 416 I CA -2.270 59.047 61.300 0.028 0.000 1.336 416 I CB 1.179 39.196 38.000 0.028 0.000 1.407 416 I HN 0.176 nan 8.210 nan 0.000 0.497 417 P HA 0.132 nan 4.420 nan 0.000 0.271 417 P C -1.169 176.170 177.300 0.065 0.000 1.218 417 P CA -0.392 62.738 63.100 0.051 0.000 0.780 417 P CB 0.767 32.497 31.700 0.051 0.000 0.901 418 Q N 0.396 120.237 119.800 0.068 0.000 2.248 418 Q HA 0.342 4.680 4.340 -0.003 0.000 0.263 418 Q C 0.171 176.230 176.000 0.098 0.000 1.007 418 Q CA -0.541 55.313 55.803 0.084 0.000 0.877 418 Q CB 1.332 30.118 28.738 0.079 0.000 1.315 418 Q HN 0.509 nan 8.270 nan 0.000 0.454 419 T N -0.987 113.642 114.554 0.125 0.000 2.918 419 T HA 0.325 4.673 4.350 -0.003 0.000 0.302 419 T C -2.236 172.547 174.700 0.138 0.000 1.045 419 T CA -1.264 60.925 62.100 0.149 0.000 1.114 419 T CB 0.025 69.009 68.868 0.193 0.000 0.965 419 T HN 0.217 nan 8.240 nan 0.000 0.540 420 P HA 0.154 nan 4.420 nan 0.000 0.270 420 P C 1.024 178.381 177.300 0.095 0.000 1.227 420 P CA -0.336 62.804 63.100 0.068 0.000 0.788 420 P CB 0.303 32.012 31.700 0.014 0.000 0.926 421 T N -3.529 111.048 114.554 0.038 0.000 3.054 421 T HA 0.168 4.516 4.350 -0.003 0.000 0.255 421 T C 0.308 174.993 174.700 -0.025 0.000 1.035 421 T CA -0.007 62.156 62.100 0.104 0.000 0.941 421 T CB -0.050 68.880 68.868 0.103 0.000 1.026 421 T HN 0.225 nan 8.240 nan 0.000 0.533 422 Q N 0.329 119.935 119.800 -0.322 0.000 2.397 422 Q HA 0.443 4.781 4.340 -0.003 0.000 0.275 422 Q C 0.352 175.849 176.000 -0.839 0.000 1.090 422 Q CA -0.718 54.812 55.803 -0.454 0.000 0.809 422 Q CB 2.485 31.108 28.738 -0.191 0.000 1.362 422 Q HN 0.127 nan 8.270 nan 0.000 0.431 423 L N 2.400 123.156 121.223 -0.778 0.000 2.079 423 L HA -0.236 4.102 4.340 -0.003 0.000 0.210 423 L C 2.002 178.735 176.870 -0.229 0.000 1.081 423 L CA 2.719 57.279 54.840 -0.466 0.000 0.752 423 L CB -0.543 41.473 42.059 -0.073 0.000 0.896 423 L HN 0.809 nan 8.230 nan 0.000 0.433 424 S N -1.742 113.854 115.700 -0.173 0.000 2.383 424 S HA -0.178 4.290 4.470 -0.003 0.000 0.227 424 S C 1.732 176.279 174.600 -0.089 0.000 1.026 424 S CA 1.067 59.207 58.200 -0.099 0.000 0.981 424 S CB -0.740 62.416 63.200 -0.072 0.000 0.818 424 S HN 0.505 nan 8.310 nan 0.000 0.472 425 D N 1.870 122.197 120.400 -0.121 0.000 2.097 425 D HA -0.090 4.548 4.640 -0.003 0.000 0.195 425 D C 2.345 178.608 176.300 -0.060 0.000 0.989 425 D CA 1.699 55.649 54.000 -0.083 0.000 0.827 425 D CB -0.723 40.024 40.800 -0.088 0.000 0.966 425 D HN 0.524 nan 8.370 nan 0.000 0.456 426 V N -0.501 119.355 119.914 -0.098 0.000 2.626 426 V HA -0.133 3.985 4.120 -0.003 0.000 0.252 426 V C 2.132 178.239 176.094 0.021 0.000 1.067 426 V CA 0.879 63.173 62.300 -0.009 0.000 1.081 426 V CB -0.440 31.412 31.823 0.049 0.000 0.686 426 V HN 0.018 nan 8.190 nan 0.000 0.468 427 I N 1.186 121.754 120.570 -0.003 0.000 2.315 427 I HA -0.125 4.043 4.170 -0.003 0.000 0.248 427 I C 2.387 178.521 176.117 0.028 0.000 1.117 427 I CA 1.781 63.092 61.300 0.019 0.000 1.404 427 I CB -1.342 36.658 38.000 0.000 0.000 1.071 427 I HN 0.348 nan 8.210 nan 0.000 0.419 428 D N 0.831 121.240 120.400 0.014 0.000 2.104 428 D HA -0.168 4.470 4.640 -0.003 0.000 0.194 428 D C 2.279 178.609 176.300 0.050 0.000 0.994 428 D CA 1.033 55.049 54.000 0.026 0.000 0.830 428 D CB -0.187 40.620 40.800 0.011 0.000 0.959 428 D HN 0.222 nan 8.370 nan 0.000 0.452 429 R N 0.211 120.741 120.500 0.050 0.000 2.115 429 R HA -0.047 4.291 4.340 -0.003 0.000 0.230 429 R C 2.334 178.701 176.300 0.112 0.000 1.111 429 R CA 0.184 56.326 56.100 0.069 0.000 0.976 429 R CB -0.977 29.358 30.300 0.058 0.000 0.870 429 R HN 0.252 nan 8.270 nan 0.000 0.445 430 L N 1.637 122.927 121.223 0.112 0.000 2.046 430 L HA -0.118 4.220 4.340 -0.003 0.000 0.208 430 L C 2.286 179.282 176.870 0.209 0.000 1.077 430 L CA 1.854 56.780 54.840 0.142 0.000 0.747 430 L CB -0.487 41.611 42.059 0.065 0.000 0.896 430 L HN 0.175 nan 8.230 nan 0.000 0.432 431 E N -0.647 119.645 120.200 0.153 0.000 2.110 431 E HA -0.232 4.116 4.350 -0.003 0.000 0.193 431 E C 1.981 178.740 176.600 0.265 0.000 0.988 431 E CA 1.151 57.662 56.400 0.185 0.000 0.804 431 E CB -0.156 29.603 29.700 0.099 0.000 0.745 431 E HN 0.632 nan 8.360 nan 0.000 0.458 432 A N 0.298 123.218 122.820 0.166 0.000 2.067 432 A HA -0.059 4.259 4.320 -0.003 0.000 0.217 432 A C 0.640 178.271 177.584 0.077 0.000 1.156 432 A CA 1.103 53.203 52.037 0.106 0.000 0.683 432 A CB 0.208 19.250 19.000 0.070 0.000 0.808 432 A HN 0.301 nan 8.150 nan 0.000 0.455 433 D N -1.092 119.389 120.400 0.135 0.000 2.472 433 D HA 0.143 4.781 4.640 -0.003 0.000 0.248 433 D C 0.063 176.500 176.300 0.227 0.000 1.271 433 D CA -0.427 53.647 54.000 0.122 0.000 0.888 433 D CB 0.041 40.928 40.800 0.145 0.000 1.337 433 D HN 0.428 nan 8.370 nan 0.000 0.526 434 H N 1.511 120.634 119.070 0.089 0.000 2.916 434 H HA 0.195 4.749 4.556 -0.003 0.000 0.262 434 H C 1.114 176.342 175.328 -0.167 0.000 1.178 434 H CA -0.097 55.897 56.048 -0.090 0.000 1.090 434 H CB 0.282 29.980 29.762 -0.107 0.000 1.657 434 H HN 0.338 nan 8.280 nan 0.000 0.601 435 E N 2.854 122.957 120.200 -0.161 0.000 2.070 435 E HA -0.263 4.085 4.350 -0.003 0.000 0.197 435 E C 1.984 178.546 176.600 -0.064 0.000 1.004 435 E CA 2.185 58.526 56.400 -0.098 0.000 0.805 435 E CB -0.821 28.857 29.700 -0.036 0.000 0.744 435 E HN 0.704 nan 8.360 nan 0.000 0.451 436 Y N -0.311 119.884 120.300 -0.176 0.000 2.315 436 Y HA -0.030 4.518 4.550 -0.003 0.000 0.288 436 Y C 1.836 177.596 175.900 -0.235 0.000 1.154 436 Y CA 1.013 58.972 58.100 -0.234 0.000 1.229 436 Y CB -0.469 37.698 38.460 -0.488 0.000 0.980 436 Y HN 0.030 nan 8.280 nan 0.000 0.540 437 L N 0.728 121.417 121.223 -0.891 0.000 2.240 437 L HA -0.052 4.286 4.340 -0.003 0.000 0.211 437 L C 2.351 179.052 176.870 -0.281 0.000 1.106 437 L CA 1.401 55.780 54.840 -0.768 0.000 0.793 437 L CB -0.539 40.827 42.059 -1.155 0.000 0.927 437 L HN 0.458 nan 8.230 nan 0.000 0.446 438 T N -4.438 109.995 114.554 -0.201 0.000 3.081 438 T HA 0.063 4.411 4.350 -0.003 0.000 0.250 438 T C 0.771 175.384 174.700 -0.145 0.000 1.100 438 T CA -0.304 61.739 62.100 -0.096 0.000 1.038 438 T CB -0.137 68.717 68.868 -0.023 0.000 0.962 438 T HN 0.019 nan 8.240 nan 0.000 0.516 439 E N 1.804 121.880 120.200 -0.207 0.000 2.608 439 E HA 0.235 4.583 4.350 -0.003 0.000 0.259 439 E C 1.452 177.742 176.600 -0.517 0.000 0.951 439 E CA 1.071 57.306 56.400 -0.275 0.000 0.945 439 E CB 0.075 29.619 29.700 -0.260 0.000 0.916 439 E HN 0.608 nan 8.360 nan 0.000 0.477 440 G N 2.949 111.584 108.800 -0.276 0.000 2.166 440 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.260 440 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.260 440 G C 0.931 175.751 174.900 -0.132 0.000 0.986 440 G CA 0.645 45.651 45.100 -0.157 0.000 0.683 440 G HN 1.220 nan 8.290 nan 0.000 0.527 441 G N -2.183 106.537 108.800 -0.134 0.000 2.225 441 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.267 441 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.267 441 G C 1.356 176.178 174.900 -0.130 0.000 1.024 441 G CA 1.159 46.201 45.100 -0.097 0.000 0.784 441 G HN 1.467 nan 8.290 nan 0.000 0.507 442 V N -1.023 118.782 119.914 -0.181 0.000 2.237 442 V HA 0.073 4.191 4.120 -0.003 0.000 0.245 442 V C 1.604 177.530 176.094 -0.280 0.000 1.046 442 V CA 1.894 64.074 62.300 -0.200 0.000 1.007 442 V CB -0.458 31.262 31.823 -0.172 0.000 0.638 442 V HN 0.358 nan 8.190 nan 0.000 0.445 443 F N 0.116 119.910 119.950 -0.259 0.000 2.399 443 F HA 0.488 5.013 4.527 -0.004 0.000 0.328 443 F C 0.671 176.367 175.800 -0.173 0.000 1.084 443 F CA -0.548 57.305 58.000 -0.244 0.000 1.053 443 F CB 1.371 40.188 39.000 -0.305 0.000 1.209 443 F HN 0.033 nan 8.300 nan 0.000 0.502 444 T N -1.572 112.998 114.554 0.027 0.000 2.925 444 T HA 0.274 4.622 4.350 -0.003 0.000 0.285 444 T C 0.757 175.480 174.700 0.038 0.000 1.021 444 T CA -0.943 61.165 62.100 0.014 0.000 1.042 444 T CB 1.330 70.187 68.868 -0.019 0.000 1.037 444 T HN 0.439 nan 8.240 nan 0.000 0.481 445 N N 1.239 119.966 118.700 0.044 0.000 2.104 445 N HA -0.160 4.578 4.740 -0.003 0.000 0.190 445 N C 1.473 176.990 175.510 0.012 0.000 1.024 445 N CA 1.851 54.925 53.050 0.040 0.000 0.853 445 N CB -0.591 37.946 38.487 0.083 0.000 1.008 445 N HN 0.944 nan 8.380 nan 0.000 0.424 446 D N 0.607 121.022 120.400 0.024 0.000 2.106 446 D HA -0.172 4.466 4.640 -0.003 0.000 0.191 446 D C 2.044 178.365 176.300 0.035 0.000 0.997 446 D CA 0.918 54.934 54.000 0.027 0.000 0.834 446 D CB -0.287 40.531 40.800 0.030 0.000 0.956 446 D HN 0.142 nan 8.370 nan 0.000 0.448 447 L N 0.019 121.263 121.223 0.034 0.000 2.046 447 L HA -0.024 4.314 4.340 -0.003 0.000 0.208 447 L C 2.286 179.244 176.870 0.147 0.000 1.077 447 L CA 1.498 56.381 54.840 0.072 0.000 0.747 447 L CB -0.479 41.597 42.059 0.028 0.000 0.896 447 L HN 0.248 nan 8.230 nan 0.000 0.432 448 I N -0.492 120.134 120.570 0.093 0.000 2.226 448 I HA -0.285 3.883 4.170 -0.003 0.000 0.245 448 I C 2.378 178.526 176.117 0.052 0.000 1.100 448 I CA 1.457 62.793 61.300 0.060 0.000 1.374 448 I CB -0.279 37.614 38.000 -0.179 0.000 1.057 448 I HN 0.327 nan 8.210 nan 0.000 0.413 449 E N 0.013 120.212 120.200 -0.003 0.000 2.110 449 E HA -0.184 4.164 4.350 -0.003 0.000 0.193 449 E C 2.108 178.752 176.600 0.073 0.000 0.988 449 E CA 1.802 58.212 56.400 0.016 0.000 0.804 449 E CB -0.069 29.633 29.700 0.005 0.000 0.745 449 E HN 0.453 nan 8.360 nan 0.000 0.458 450 T N 0.499 115.115 114.554 0.102 0.000 2.708 450 T HA -0.187 4.161 4.350 -0.003 0.000 0.266 450 T C 1.255 176.075 174.700 0.199 0.000 1.037 450 T CA 0.940 63.111 62.100 0.119 0.000 1.146 450 T CB -0.346 68.584 68.868 0.104 0.000 0.865 450 T HN 0.414 nan 8.240 nan 0.000 0.435 451 W N 1.717 123.047 121.300 0.049 0.000 2.338 451 W HA -0.113 4.545 4.660 -0.003 0.000 0.304 451 W C 1.842 178.392 176.519 0.053 0.000 1.212 451 W CA 0.976 58.354 57.345 0.055 0.000 1.264 451 W CB -0.530 28.968 29.460 0.062 0.000 1.142 451 W HN 0.250 nan 8.180 nan 0.000 0.512 452 I N 0.287 120.980 120.570 0.205 0.000 2.179 452 I HA -0.339 3.829 4.170 -0.003 0.000 0.242 452 I C 2.762 178.894 176.117 0.025 0.000 1.088 452 I CA 1.569 62.918 61.300 0.081 0.000 1.357 452 I CB -0.884 37.154 38.000 0.064 0.000 1.051 452 I HN -0.196 nan 8.210 nan 0.000 0.409 453 S N 0.335 116.062 115.700 0.045 0.000 2.353 453 S HA -0.217 4.251 4.470 -0.003 0.000 0.222 453 S C 1.932 176.534 174.600 0.003 0.000 1.035 453 S CA 1.546 59.757 58.200 0.018 0.000 1.025 453 S CB -0.409 62.807 63.200 0.027 0.000 0.902 453 S HN 0.401 nan 8.310 nan 0.000 0.440 454 F N 2.504 122.377 119.950 -0.128 0.000 2.095 454 F HA -0.166 4.359 4.527 -0.003 0.000 0.298 454 F C 2.204 177.875 175.800 -0.216 0.000 1.104 454 F CA 1.541 59.438 58.000 -0.172 0.000 1.232 454 F CB -0.132 38.737 39.000 -0.218 0.000 0.987 454 F HN 0.028 nan 8.300 nan 0.000 0.475 455 K N 0.268 120.618 120.400 -0.085 0.000 2.097 455 K HA -0.118 4.200 4.320 -0.003 0.000 0.205 455 K C 2.209 178.718 176.600 -0.151 0.000 1.050 455 K CA 1.272 57.461 56.287 -0.164 0.000 0.938 455 K CB -0.478 31.898 32.500 -0.207 0.000 0.718 455 K HN 0.355 nan 8.250 nan 0.000 0.442 456 R N 0.862 121.292 120.500 -0.117 0.000 2.062 456 R HA -0.070 4.268 4.340 -0.003 0.000 0.229 456 R C 2.225 178.453 176.300 -0.121 0.000 1.128 456 R CA 1.344 57.387 56.100 -0.095 0.000 0.960 456 R CB -0.026 30.237 30.300 -0.061 0.000 0.855 456 R HN 0.275 nan 8.270 nan 0.000 0.432 457 E N -0.289 119.819 120.200 -0.152 0.000 2.170 457 E HA -0.051 4.297 4.350 -0.003 0.000 0.191 457 E C 1.228 177.694 176.600 -0.224 0.000 0.981 457 E CA 0.920 57.223 56.400 -0.163 0.000 0.830 457 E CB 0.151 29.764 29.700 -0.145 0.000 0.775 457 E HN 0.410 nan 8.360 nan 0.000 0.470 458 N N -0.483 118.002 118.700 -0.358 0.000 2.322 458 N HA 0.025 4.763 4.740 -0.003 0.000 0.181 458 N C 1.139 176.469 175.510 -0.300 0.000 1.088 458 N CA 0.304 53.101 53.050 -0.421 0.000 0.885 458 N CB 0.524 38.513 38.487 -0.830 0.000 1.013 458 N HN 0.054 nan 8.380 nan 0.000 0.472 459 E N 0.411 120.464 120.200 -0.244 0.000 2.756 459 E HA 0.194 4.542 4.350 -0.003 0.000 0.192 459 E C 1.514 178.052 176.600 -0.102 0.000 1.022 459 E CA -0.110 56.198 56.400 -0.154 0.000 1.224 459 E CB 0.337 29.960 29.700 -0.128 0.000 1.252 459 E HN 0.050 nan 8.360 nan 0.000 0.494 460 I N 1.983 122.496 120.570 -0.094 0.000 2.142 460 I HA -0.237 3.931 4.170 -0.003 0.000 0.240 460 I C 2.695 178.778 176.117 -0.057 0.000 1.078 460 I CA 1.240 62.502 61.300 -0.065 0.000 1.343 460 I CB -0.060 37.901 38.000 -0.064 0.000 1.046 460 I HN 0.149 nan 8.210 nan 0.000 0.405 461 E N 1.112 121.270 120.200 -0.069 0.000 2.047 461 E HA -0.174 4.174 4.350 -0.003 0.000 0.191 461 E C -0.431 176.140 176.600 -0.049 0.000 0.987 461 E CA 1.455 57.822 56.400 -0.055 0.000 0.799 461 E CB -1.035 28.629 29.700 -0.060 0.000 0.752 461 E HN 0.269 nan 8.360 nan 0.000 0.449 462 P HA -0.114 nan 4.420 nan 0.000 0.218 462 P C 1.655 178.932 177.300 -0.039 0.000 1.148 462 P CA 0.932 63.998 63.100 -0.056 0.000 0.822 462 P CB 0.047 31.699 31.700 -0.080 0.000 0.784 463 V N -0.505 119.385 119.914 -0.040 0.000 2.323 463 V HA -0.222 3.896 4.120 -0.003 0.000 0.244 463 V C 2.141 178.240 176.094 0.008 0.000 1.041 463 V CA 1.993 64.281 62.300 -0.020 0.000 1.025 463 V CB -1.450 30.361 31.823 -0.019 0.000 0.656 463 V HN 0.092 nan 8.190 nan 0.000 0.451 464 N N 0.359 119.060 118.700 0.001 0.000 2.137 464 N HA -0.184 4.554 4.740 -0.003 0.000 0.190 464 N C 1.624 177.145 175.510 0.019 0.000 1.017 464 N CA 1.922 54.979 53.050 0.011 0.000 0.859 464 N CB -0.256 38.228 38.487 -0.005 0.000 1.002 464 N HN 0.715 nan 8.380 nan 0.000 0.428 465 I N -2.628 117.948 120.570 0.010 0.000 3.428 465 I HA 0.114 4.282 4.170 -0.003 0.000 0.286 465 I C -0.175 175.963 176.117 0.035 0.000 1.287 465 I CA 0.315 61.624 61.300 0.015 0.000 1.396 465 I CB 0.101 38.103 38.000 0.003 0.000 1.062 465 I HN -0.094 nan 8.210 nan 0.000 0.471 466 R N 2.657 123.183 120.500 0.043 0.000 2.229 466 R HA 0.449 4.787 4.340 -0.003 0.000 0.332 466 R C -2.346 174.022 176.300 0.113 0.000 0.989 466 R CA -1.806 54.333 56.100 0.066 0.000 0.842 466 R CB 0.593 30.917 30.300 0.039 0.000 1.119 466 R HN 0.037 nan 8.270 nan 0.000 0.456 467 P HA -0.117 nan 4.420 nan 0.000 0.264 467 P C -0.754 176.724 177.300 0.296 0.000 1.183 467 P CA 0.320 63.568 63.100 0.247 0.000 0.763 467 P CB 0.409 32.322 31.700 0.355 0.000 0.807 468 H N 5.216 124.414 119.070 0.212 0.000 2.610 468 H HA 0.134 4.688 4.556 -0.003 0.000 0.336 468 H C -1.603 173.904 175.328 0.297 0.000 1.087 468 H CA -1.952 54.216 56.048 0.199 0.000 1.405 468 H CB 0.999 30.853 29.762 0.155 0.000 1.460 468 H HN 0.239 nan 8.280 nan 0.000 0.538 469 P HA -0.198 nan 4.420 nan 0.000 0.216 469 P C 1.047 178.628 177.300 0.468 0.000 1.150 469 P CA 1.274 64.556 63.100 0.304 0.000 0.843 469 P CB -0.134 31.625 31.700 0.098 0.000 0.787 470 Y N 0.689 121.281 120.300 0.486 0.000 2.439 470 Y HA -0.113 4.435 4.550 -0.004 0.000 0.292 470 Y C 1.950 177.895 175.900 0.075 0.000 1.130 470 Y CA 1.196 59.411 58.100 0.191 0.000 1.254 470 Y CB -0.472 38.003 38.460 0.026 0.000 1.000 470 Y HN 0.040 nan 8.280 nan 0.000 0.554 471 E N -0.922 119.403 120.200 0.208 0.000 2.153 471 E HA -0.207 4.141 4.350 -0.003 0.000 0.194 471 E C 1.694 178.239 176.600 -0.092 0.000 0.988 471 E CA 1.287 57.711 56.400 0.041 0.000 0.811 471 E CB -0.328 29.490 29.700 0.195 0.000 0.746 471 E HN 0.488 nan 8.360 nan 0.000 0.466 472 F N 0.756 120.727 119.950 0.034 0.000 2.206 472 F HA -0.092 4.433 4.527 -0.003 0.000 0.298 472 F C 2.447 178.210 175.800 -0.062 0.000 1.090 472 F CA 0.822 58.854 58.000 0.052 0.000 1.323 472 F CB -0.282 38.753 39.000 0.058 0.000 1.028 472 F HN 0.010 nan 8.300 nan 0.000 0.492 473 A N 0.143 122.922 122.820 -0.068 0.000 1.902 473 A HA -0.134 4.184 4.320 -0.003 0.000 0.217 473 A C 2.183 179.545 177.584 -0.369 0.000 1.181 473 A CA 1.465 53.343 52.037 -0.265 0.000 0.623 473 A CB -0.979 17.705 19.000 -0.526 0.000 0.818 473 A HN 0.400 nan 8.150 nan 0.000 0.443 474 L N -2.831 118.036 121.223 -0.594 0.000 2.131 474 L HA -0.059 4.279 4.340 -0.003 0.000 0.206 474 L C 1.796 178.334 176.870 -0.553 0.000 1.087 474 L CA 1.003 55.379 54.840 -0.774 0.000 0.767 474 L CB -0.114 41.105 42.059 -1.401 0.000 0.917 474 L HN 0.523 nan 8.230 nan 0.000 0.441 475 Y N -4.128 116.113 120.300 -0.098 0.000 2.448 475 Y HA 0.058 4.606 4.550 -0.003 0.000 0.257 475 Y C 1.781 177.628 175.900 -0.087 0.000 1.089 475 Y CA -1.287 56.750 58.100 -0.105 0.000 1.245 475 Y CB -0.607 37.759 38.460 -0.157 0.000 1.282 475 Y HN -0.039 nan 8.280 nan 0.000 0.529 476 Y N 2.732 123.024 120.300 -0.014 0.000 2.193 476 Y HA -0.262 4.287 4.550 -0.003 0.000 0.285 476 Y C 1.560 177.472 175.900 0.020 0.000 1.166 476 Y CA 2.219 60.322 58.100 0.006 0.000 1.181 476 Y CB 0.032 38.547 38.460 0.092 0.000 0.976 476 Y HN 0.234 nan 8.280 nan 0.000 0.520 477 D N -0.083 120.375 120.400 0.097 0.000 2.427 477 D HA 0.061 4.699 4.640 -0.003 0.000 0.224 477 D C 0.536 176.834 176.300 -0.003 0.000 1.157 477 D CA 0.410 54.431 54.000 0.037 0.000 0.828 477 D CB -1.280 39.590 40.800 0.116 0.000 0.974 477 D HN 0.212 nan 8.370 nan 0.000 0.498 478 V N 0.000 119.906 119.914 -0.014 0.000 2.409 478 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 478 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 478 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 478 V HN 0.000 nan 8.190 nan 0.000 0.556