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 1wmk_1_F DATA FIRST_RESID 2 DATA SEQUENCE EPFKQQKVED FYDIGEELGS GQFAIVKKCR EKSTGLEYAA KFIKKRQSRA DATA SEQUENCE SRRGVSREEI EREVSILRQV LHHNVITLHD VYENRTDVVL ILELVSGGEL DATA SEQUENCE FDFLAQKESL SEEEATSFIK QILDGVNYLH TKKIAHFDLK PENIMLLDKN DATA SEQUENCE IPIPHIKLID FGLAHEIEDG VEFKNIFGTP EFVAPEIVNY EPLGLEADMW DATA SEQUENCE SIGVITYILL SGASPFLGDT KQETLANITA VSYDFDEEFF SQTSELAKDF DATA SEQUENCE IRKLLVKETR KRLTIQEALR HPWITPVDNQ QAMVRRESVV NLENFRKQYV DATA SEQUENCE RRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.687 176.600 0.145 0.000 1.382 2 E CA 0.000 56.480 56.400 0.134 0.000 0.976 2 E CB 0.000 29.808 29.700 0.180 0.000 0.812 3 P HA 0.490 nan 4.420 nan 0.000 0.256 3 P C -1.010 176.126 177.300 -0.275 0.000 1.689 3 P CA 0.008 63.053 63.100 -0.091 0.000 1.124 3 P CB -0.490 31.105 31.700 -0.175 0.000 1.766 4 F N 0.557 120.456 119.950 -0.085 0.000 2.613 4 F HA 0.419 4.946 4.527 0.001 0.000 0.310 4 F C 0.554 176.285 175.800 -0.114 0.000 1.085 4 F CA -0.908 57.029 58.000 -0.104 0.000 0.945 4 F CB 2.509 41.466 39.000 -0.070 0.000 1.298 4 F HN -0.149 nan 8.300 nan 0.000 0.455 5 K N 1.045 121.459 120.400 0.024 0.000 2.159 5 K HA 0.308 4.628 4.320 0.001 0.000 0.266 5 K C -0.505 176.130 176.600 0.059 0.000 0.975 5 K CA -0.729 55.521 56.287 -0.062 0.000 0.865 5 K CB 1.711 34.013 32.500 -0.331 0.000 1.087 5 K HN 0.443 nan 8.250 nan 0.000 0.446 6 Q N 2.427 122.272 119.800 0.075 0.000 2.268 6 Q HA 0.081 4.421 4.340 0.001 0.000 0.289 6 Q C -1.041 175.050 176.000 0.152 0.000 0.893 6 Q CA 0.040 55.909 55.803 0.109 0.000 1.057 6 Q CB 0.397 29.182 28.738 0.078 0.000 1.173 6 Q HN 0.374 nan 8.270 nan 0.000 0.449 7 Q N 0.044 119.981 119.800 0.227 0.000 2.306 7 Q HA 0.385 4.725 4.340 0.001 0.000 0.265 7 Q C -0.968 175.214 176.000 0.303 0.000 1.022 7 Q CA -0.530 55.451 55.803 0.296 0.000 0.853 7 Q CB 1.578 30.523 28.738 0.346 0.000 1.327 7 Q HN 0.051 nan 8.270 nan 0.000 0.449 8 K N 0.832 121.381 120.400 0.247 0.000 2.379 8 K HA 0.037 4.357 4.320 0.001 0.000 0.284 8 K C 0.463 177.138 176.600 0.126 0.000 1.044 8 K CA -0.128 56.261 56.287 0.170 0.000 0.974 8 K CB 0.856 33.438 32.500 0.137 0.000 0.962 8 K HN 0.361 nan 8.250 nan 0.000 0.474 9 V N 3.365 123.277 119.914 -0.003 0.000 3.041 9 V HA -0.144 3.976 4.120 0.001 0.000 0.260 9 V C 1.180 177.306 176.094 0.053 0.000 1.105 9 V CA 1.702 63.881 62.300 -0.202 0.000 1.125 9 V CB -0.266 31.400 31.823 -0.261 0.000 0.730 9 V HN 0.696 nan 8.190 nan 0.000 0.479 10 E N -0.154 120.107 120.200 0.102 0.000 2.158 10 E HA -0.116 4.235 4.350 0.001 0.000 0.191 10 E C 1.872 178.520 176.600 0.080 0.000 0.982 10 E CA 1.056 57.520 56.400 0.108 0.000 0.823 10 E CB -0.166 29.583 29.700 0.081 0.000 0.766 10 E HN 0.581 nan 8.360 nan 0.000 0.468 11 D N -0.777 119.665 120.400 0.070 0.000 2.264 11 D HA -0.087 4.553 4.640 0.001 0.000 0.208 11 D C 1.006 177.176 176.300 -0.217 0.000 0.966 11 D CA 0.868 54.829 54.000 -0.065 0.000 0.864 11 D CB 0.081 40.828 40.800 -0.089 0.000 0.933 11 D HN 0.225 nan 8.370 nan 0.000 0.499 12 F N -1.265 118.668 119.950 -0.029 0.000 2.622 12 F HA 0.149 4.676 4.527 0.001 0.000 0.288 12 F C 0.260 175.895 175.800 -0.274 0.000 1.120 12 F CA 0.080 58.005 58.000 -0.125 0.000 1.423 12 F CB 0.480 39.434 39.000 -0.077 0.000 1.127 12 F HN -0.208 nan 8.300 nan 0.000 0.588 13 Y N -0.031 120.331 120.300 0.103 0.000 2.442 13 Y HA 0.339 4.889 4.550 0.001 0.000 0.344 13 Y C -0.696 175.240 175.900 0.060 0.000 0.976 13 Y CA -1.612 56.533 58.100 0.075 0.000 1.040 13 Y CB 1.144 39.633 38.460 0.049 0.000 1.228 13 Y HN -0.258 nan 8.280 nan 0.000 0.451 14 D N 4.243 124.757 120.400 0.191 0.000 2.347 14 D HA 0.327 4.967 4.640 0.001 0.000 0.235 14 D C -0.078 176.314 176.300 0.154 0.000 1.149 14 D CA 0.034 54.114 54.000 0.134 0.000 0.850 14 D CB 1.177 42.024 40.800 0.079 0.000 1.061 14 D HN 0.413 nan 8.370 nan 0.000 0.487 15 I N 1.114 121.776 120.570 0.152 0.000 2.720 15 I HA 0.400 4.571 4.170 0.001 0.000 0.287 15 I C 1.476 177.659 176.117 0.110 0.000 1.090 15 I CA -0.044 61.354 61.300 0.163 0.000 1.384 15 I CB 1.312 39.427 38.000 0.192 0.000 1.420 15 I HN 0.369 nan 8.210 nan 0.000 0.575 16 G N 2.986 111.851 108.800 0.108 0.000 3.354 16 G HA2 0.192 4.153 3.960 0.001 0.000 0.174 16 G HA3 0.192 4.153 3.960 0.001 0.000 0.174 16 G C -0.820 174.121 174.900 0.068 0.000 1.140 16 G CA -0.350 44.795 45.100 0.075 0.000 0.897 16 G HN 0.575 nan 8.290 nan 0.000 0.685 17 E N 1.071 121.308 120.200 0.062 0.000 2.414 17 E HA 0.098 4.448 4.350 0.001 0.000 0.263 17 E C -0.321 176.319 176.600 0.067 0.000 1.000 17 E CA -0.031 56.401 56.400 0.055 0.000 0.914 17 E CB 0.541 30.270 29.700 0.049 0.000 0.948 17 E HN 0.328 nan 8.360 nan 0.000 0.444 18 E N 4.911 125.145 120.200 0.057 0.000 2.104 18 E HA -0.027 4.323 4.350 0.001 0.000 0.278 18 E C 0.596 177.234 176.600 0.063 0.000 1.127 18 E CA -0.316 56.123 56.400 0.065 0.000 0.897 18 E CB 0.612 30.339 29.700 0.045 0.000 1.043 18 E HN 0.584 nan 8.360 nan 0.000 0.410 19 L N 4.458 125.726 121.223 0.075 0.000 2.005 19 L HA 0.110 4.450 4.340 0.001 0.000 0.207 19 L C 0.850 177.758 176.870 0.063 0.000 1.072 19 L CA 1.856 56.737 54.840 0.068 0.000 0.744 19 L CB 0.181 42.285 42.059 0.075 0.000 0.895 19 L HN 0.630 nan 8.230 nan 0.000 0.433 20 G N -1.237 107.605 108.800 0.069 0.000 2.193 20 G HA2 0.375 4.335 3.960 0.001 0.000 0.305 20 G HA3 0.375 4.335 3.960 0.001 0.000 0.305 20 G C -1.158 173.782 174.900 0.066 0.000 1.427 20 G CA -0.002 45.134 45.100 0.061 0.000 1.137 20 G HN 0.226 nan 8.290 nan 0.000 0.576 21 S N 1.501 117.234 115.700 0.054 0.000 2.537 21 S HA 0.768 5.239 4.470 0.001 0.000 0.275 21 S C 1.191 175.816 174.600 0.043 0.000 1.272 21 S CA 0.168 58.400 58.200 0.053 0.000 1.050 21 S CB 2.003 65.224 63.200 0.035 0.000 0.961 21 S HN 1.228 nan 8.310 nan 0.000 0.496 22 G N 1.194 110.027 108.800 0.054 0.000 3.197 22 G HA2 0.236 4.197 3.960 0.001 0.000 0.167 22 G HA3 0.236 4.197 3.960 0.001 0.000 0.167 22 G C 0.559 175.451 174.900 -0.013 0.000 1.914 22 G CA 0.094 45.222 45.100 0.047 0.000 0.956 22 G HN 0.727 nan 8.290 nan 0.000 0.480 23 Q N -1.749 118.022 119.800 -0.048 0.000 2.599 23 Q HA 0.245 4.585 4.340 0.001 0.000 0.229 23 Q C 1.888 177.651 176.000 -0.395 0.000 0.800 23 Q CA 0.114 55.746 55.803 -0.285 0.000 0.937 23 Q CB 0.644 29.106 28.738 -0.459 0.000 1.285 23 Q HN 0.435 nan 8.270 nan 0.000 0.600 24 F N 0.365 120.340 119.950 0.042 0.000 2.727 24 F HA 0.456 4.983 4.527 0.001 0.000 0.302 24 F C 0.483 176.318 175.800 0.058 0.000 1.097 24 F CA -0.202 57.824 58.000 0.043 0.000 1.330 24 F CB 1.029 40.051 39.000 0.037 0.000 1.084 24 F HN -0.077 nan 8.300 nan 0.000 0.578 25 A N 0.220 123.154 122.820 0.189 0.000 2.515 25 A HA 0.774 5.094 4.320 0.001 0.000 0.298 25 A C -1.403 176.261 177.584 0.133 0.000 1.059 25 A CA -0.480 51.658 52.037 0.169 0.000 0.698 25 A CB 1.098 20.204 19.000 0.176 0.000 1.289 25 A HN 0.037 nan 8.150 nan 0.000 0.404 26 I N 1.287 121.952 120.570 0.159 0.000 2.418 26 I HA 0.428 4.598 4.170 0.001 0.000 0.287 26 I C -0.512 175.735 176.117 0.216 0.000 1.008 26 I CA -0.411 60.976 61.300 0.145 0.000 1.104 26 I CB 2.072 40.129 38.000 0.096 0.000 1.264 26 I HN 0.333 nan 8.210 nan 0.000 0.438 27 V N 6.622 126.635 119.914 0.165 0.000 2.370 27 V HA 0.464 4.584 4.120 0.001 0.000 0.279 27 V C 0.021 176.216 176.094 0.168 0.000 1.029 27 V CA -0.770 61.629 62.300 0.165 0.000 0.870 27 V CB 0.962 32.854 31.823 0.115 0.000 0.984 27 V HN 0.575 nan 8.190 nan 0.000 0.451 28 K N 3.438 123.968 120.400 0.217 0.000 2.397 28 K HA 0.391 4.711 4.320 0.001 0.000 0.253 28 K C -0.397 176.297 176.600 0.156 0.000 0.932 28 K CA -0.904 55.501 56.287 0.196 0.000 0.795 28 K CB 2.426 35.091 32.500 0.276 0.000 1.159 28 K HN 0.580 nan 8.250 nan 0.000 0.424 29 K N 4.014 124.485 120.400 0.118 0.000 2.361 29 K HA 0.001 4.322 4.320 0.001 0.000 0.283 29 K C 0.182 176.853 176.600 0.118 0.000 1.078 29 K CA -0.209 56.139 56.287 0.103 0.000 1.041 29 K CB -0.220 32.328 32.500 0.079 0.000 0.932 29 K HN 0.747 nan 8.250 nan 0.000 0.462 30 C N 2.815 122.194 119.300 0.132 0.000 2.576 30 C HA 0.760 5.221 4.460 0.001 0.000 0.394 30 C C -0.279 174.822 174.990 0.186 0.000 1.876 30 C CA -0.929 58.189 59.018 0.166 0.000 1.858 30 C CB 0.966 28.802 27.740 0.160 0.000 1.943 30 C HN 1.046 nan 8.230 nan 0.000 0.479 31 R N 0.117 120.768 120.500 0.252 0.000 2.604 31 R HA 0.359 4.699 4.340 0.001 0.000 0.261 31 R C -1.507 174.948 176.300 0.259 0.000 1.080 31 R CA -0.191 56.042 56.100 0.223 0.000 0.917 31 R CB 1.475 31.840 30.300 0.109 0.000 1.252 31 R HN 0.968 nan 8.270 nan 0.000 0.456 32 E N 2.442 122.750 120.200 0.180 0.000 2.313 32 E HA 0.097 4.448 4.350 0.001 0.000 0.276 32 E C 0.234 176.775 176.600 -0.098 0.000 1.031 32 E CA -0.109 56.207 56.400 -0.140 0.000 0.857 32 E CB 1.192 30.835 29.700 -0.094 0.000 1.040 32 E HN 0.457 nan 8.360 nan 0.000 0.408 33 K N 1.373 121.676 120.400 -0.162 0.000 2.062 33 K HA -0.112 4.209 4.320 0.001 0.000 0.205 33 K C 2.076 178.635 176.600 -0.068 0.000 1.051 33 K CA 1.501 57.733 56.287 -0.092 0.000 0.941 33 K CB 0.029 32.458 32.500 -0.119 0.000 0.719 33 K HN 0.544 nan 8.250 nan 0.000 0.440 34 S N 0.223 115.882 115.700 -0.068 0.000 2.387 34 S HA -0.109 4.361 4.470 0.001 0.000 0.226 34 S C 2.086 176.686 174.600 -0.001 0.000 1.026 34 S CA 1.585 59.770 58.200 -0.024 0.000 0.972 34 S CB -0.388 62.818 63.200 0.010 0.000 0.814 34 S HN 0.389 nan 8.310 nan 0.000 0.477 35 T N -3.515 111.045 114.554 0.010 0.000 2.990 35 T HA 0.495 4.845 4.350 0.001 0.000 0.249 35 T C 1.646 176.355 174.700 0.016 0.000 1.039 35 T CA 0.758 62.876 62.100 0.031 0.000 1.036 35 T CB -0.204 68.710 68.868 0.076 0.000 0.994 35 T HN 1.249 nan 8.240 nan 0.000 0.489 36 G N 1.617 110.421 108.800 0.007 0.000 2.155 36 G HA2 -0.214 3.746 3.960 0.001 0.000 0.257 36 G HA3 -0.214 3.746 3.960 0.001 0.000 0.257 36 G C -0.075 174.815 174.900 -0.016 0.000 0.983 36 G CA 0.307 45.407 45.100 -0.000 0.000 0.676 36 G HN 0.653 nan 8.290 nan 0.000 0.528 37 L N 0.998 122.212 121.223 -0.016 0.000 2.349 37 L HA 0.319 4.659 4.340 0.001 0.000 0.275 37 L C 0.719 177.445 176.870 -0.240 0.000 1.115 37 L CA -0.667 54.085 54.840 -0.147 0.000 0.820 37 L CB 0.679 42.637 42.059 -0.167 0.000 1.135 37 L HN 0.118 nan 8.230 nan 0.000 0.445 38 E N 3.416 123.428 120.200 -0.313 0.000 2.265 38 E HA 0.143 4.493 4.350 0.001 0.000 0.272 38 E C -1.270 175.062 176.600 -0.446 0.000 1.067 38 E CA 0.374 56.630 56.400 -0.240 0.000 0.900 38 E CB 0.643 30.246 29.700 -0.161 0.000 1.017 38 E HN 0.270 nan 8.360 nan 0.000 0.431 39 Y N -0.089 120.220 120.300 0.015 0.000 2.609 39 Y HA 0.488 5.039 4.550 0.001 0.000 0.342 39 Y C 0.181 176.082 175.900 0.001 0.000 1.058 39 Y CA -0.977 57.116 58.100 -0.012 0.000 1.055 39 Y CB 1.616 40.047 38.460 -0.049 0.000 1.292 39 Y HN 0.508 nan 8.280 nan 0.000 0.476 40 A N 0.863 123.803 122.820 0.200 0.000 2.306 40 A HA 0.907 5.228 4.320 0.001 0.000 0.330 40 A C -1.090 176.498 177.584 0.008 0.000 1.146 40 A CA -0.204 51.891 52.037 0.097 0.000 0.827 40 A CB 0.496 19.551 19.000 0.091 0.000 1.178 40 A HN 0.973 nan 8.150 nan 0.000 0.490 41 A N 1.478 124.279 122.820 -0.031 0.000 2.411 41 A HA 0.577 4.898 4.320 0.001 0.000 0.285 41 A C -0.469 176.997 177.584 -0.197 0.000 1.129 41 A CA -0.502 51.414 52.037 -0.202 0.000 0.736 41 A CB 0.586 19.406 19.000 -0.299 0.000 1.186 41 A HN 0.746 nan 8.150 nan 0.000 0.445 42 K N 3.440 123.726 120.400 -0.190 0.000 2.244 42 K HA 0.407 4.727 4.320 0.001 0.000 0.263 42 K C -1.401 175.138 176.600 -0.102 0.000 1.103 42 K CA -0.360 55.894 56.287 -0.056 0.000 0.966 42 K CB -0.075 32.431 32.500 0.010 0.000 1.429 42 K HN 0.527 nan 8.250 nan 0.000 0.434 43 F N 5.543 125.521 119.950 0.048 0.000 2.490 43 F HA 0.169 4.697 4.527 0.001 0.000 0.357 43 F C 0.422 176.260 175.800 0.063 0.000 1.166 43 F CA -0.195 57.835 58.000 0.050 0.000 1.116 43 F CB 0.085 39.109 39.000 0.041 0.000 1.171 43 F HN 0.268 nan 8.300 nan 0.000 0.576 44 I N 3.606 124.287 120.570 0.185 0.000 2.342 44 I HA 0.178 4.348 4.170 0.001 0.000 0.291 44 I C 0.180 176.390 176.117 0.155 0.000 1.010 44 I CA -0.963 60.432 61.300 0.158 0.000 1.308 44 I CB 1.193 39.261 38.000 0.114 0.000 1.400 44 I HN 0.305 nan 8.210 nan 0.000 0.488 45 K N 6.449 126.942 120.400 0.155 0.000 2.349 45 K HA 0.140 4.460 4.320 0.001 0.000 0.288 45 K C -0.155 176.503 176.600 0.096 0.000 1.058 45 K CA -0.127 56.237 56.287 0.129 0.000 0.953 45 K CB 0.440 33.023 32.500 0.138 0.000 0.997 45 K HN 0.367 nan 8.250 nan 0.000 0.477 46 K N 2.952 123.393 120.400 0.070 0.000 2.202 46 K HA 0.116 4.436 4.320 0.001 0.000 0.264 46 K C 0.043 176.662 176.600 0.030 0.000 1.010 46 K CA -0.406 55.903 56.287 0.037 0.000 0.940 46 K CB 0.688 33.200 32.500 0.020 0.000 0.983 46 K HN 0.504 nan 8.250 nan 0.000 0.475 47 R N 1.788 122.294 120.500 0.009 0.000 2.560 47 R HA 0.018 4.358 4.340 0.001 0.000 0.270 47 R C 1.008 177.310 176.300 0.004 0.000 1.074 47 R CA -0.236 55.867 56.100 0.005 0.000 1.140 47 R CB 0.918 31.208 30.300 -0.018 0.000 1.073 47 R HN 0.712 nan 8.270 nan 0.000 0.527 48 Q N 0.444 120.248 119.800 0.007 0.000 1.864 48 Q HA 0.006 4.346 4.340 0.001 0.000 0.219 48 Q C 0.963 176.961 176.000 -0.002 0.000 0.975 48 Q CA 1.632 57.438 55.803 0.006 0.000 0.862 48 Q CB -0.086 28.658 28.738 0.010 0.000 0.913 48 Q HN 0.601 nan 8.270 nan 0.000 0.431 49 S N -1.719 113.979 115.700 -0.004 0.000 3.552 49 S HA 0.243 4.713 4.470 0.001 0.000 0.251 49 S C 1.252 175.846 174.600 -0.010 0.000 1.119 49 S CA -0.292 57.903 58.200 -0.007 0.000 0.830 49 S CB 1.039 64.236 63.200 -0.005 0.000 0.946 49 S HN 0.050 nan 8.310 nan 0.000 0.470 50 R N 1.082 121.577 120.500 -0.009 0.000 2.546 50 R HA 0.526 4.866 4.340 0.001 0.000 0.110 50 R C 0.283 176.575 176.300 -0.013 0.000 1.422 50 R CA 0.475 56.569 56.100 -0.011 0.000 1.204 50 R CB -0.911 29.384 30.300 -0.009 0.000 1.036 50 R HN 0.189 nan 8.270 nan 0.000 0.417 51 A N 2.133 124.947 122.820 -0.009 0.000 2.929 51 A HA 0.289 4.609 4.320 0.001 0.000 0.279 51 A C -0.346 177.238 177.584 -0.000 0.000 1.418 51 A CA -0.102 51.929 52.037 -0.009 0.000 1.035 51 A CB -0.417 18.578 19.000 -0.008 0.000 1.047 51 A HN 0.275 nan 8.150 nan 0.000 0.609 52 S N -0.089 115.612 115.700 0.002 0.000 2.549 52 S HA 0.193 4.664 4.470 0.001 0.000 0.279 52 S C 1.264 175.885 174.600 0.035 0.000 1.321 52 S CA -0.493 57.718 58.200 0.018 0.000 1.054 52 S CB 1.130 64.341 63.200 0.018 0.000 0.899 52 S HN 0.659 nan 8.310 nan 0.000 0.497 53 R N 1.324 121.859 120.500 0.059 0.000 2.115 53 R HA 0.052 4.392 4.340 0.001 0.000 0.226 53 R C 0.392 176.808 176.300 0.194 0.000 1.100 53 R CA 0.908 57.072 56.100 0.107 0.000 0.980 53 R CB 0.122 30.475 30.300 0.087 0.000 0.875 53 R HN 0.494 nan 8.270 nan 0.000 0.445 54 R N 0.134 120.724 120.500 0.151 0.000 2.407 54 R HA 0.403 4.743 4.340 0.001 0.000 0.303 54 R C -0.370 176.023 176.300 0.155 0.000 0.981 54 R CA 0.106 56.330 56.100 0.206 0.000 0.905 54 R CB 1.884 32.260 30.300 0.126 0.000 1.099 54 R HN 0.271 nan 8.270 nan 0.000 0.459 55 G N 0.698 109.624 108.800 0.210 0.000 2.617 55 G HA2 -0.116 3.845 3.960 0.001 0.000 0.686 55 G HA3 -0.116 3.845 3.960 0.001 0.000 0.686 55 G C -1.139 173.729 174.900 -0.053 0.000 1.214 55 G CA -1.087 44.067 45.100 0.090 0.000 0.796 55 G HN 0.396 nan 8.290 nan 0.000 0.654 56 V N 1.058 120.942 119.914 -0.051 0.000 2.732 56 V HA 0.727 4.847 4.120 0.001 0.000 0.310 56 V C 1.190 177.248 176.094 -0.061 0.000 1.053 56 V CA -0.355 61.877 62.300 -0.113 0.000 0.957 56 V CB 1.749 33.528 31.823 -0.073 0.000 1.018 56 V HN 1.106 nan 8.190 nan 0.000 0.452 57 S N 1.426 117.085 115.700 -0.068 0.000 2.566 57 S HA 0.069 4.539 4.470 0.001 0.000 0.280 57 S C 1.169 175.753 174.600 -0.027 0.000 1.343 57 S CA -0.210 57.964 58.200 -0.042 0.000 1.036 57 S CB 0.424 63.603 63.200 -0.036 0.000 0.866 57 S HN 0.739 nan 8.310 nan 0.000 0.526 58 R N 1.450 121.933 120.500 -0.029 0.000 2.148 58 R HA -0.023 4.317 4.340 0.001 0.000 0.223 58 R C 2.064 178.349 176.300 -0.025 0.000 1.088 58 R CA 1.593 57.670 56.100 -0.039 0.000 0.985 58 R CB -0.159 30.111 30.300 -0.050 0.000 0.880 58 R HN 0.819 nan 8.270 nan 0.000 0.451 59 E N -0.291 119.902 120.200 -0.011 0.000 2.112 59 E HA -0.149 4.201 4.350 0.001 0.000 0.190 59 E C 1.381 177.992 176.600 0.019 0.000 0.979 59 E CA 0.824 57.227 56.400 0.006 0.000 0.814 59 E CB 0.088 29.794 29.700 0.011 0.000 0.762 59 E HN 0.408 nan 8.360 nan 0.000 0.460 60 E N -0.047 120.162 120.200 0.016 0.000 2.371 60 E HA -0.096 4.254 4.350 0.001 0.000 0.194 60 E C 1.853 178.474 176.600 0.035 0.000 1.012 60 E CA 0.097 56.514 56.400 0.030 0.000 0.860 60 E CB 0.192 29.901 29.700 0.014 0.000 0.811 60 E HN 0.216 nan 8.360 nan 0.000 0.502 61 I N 1.758 122.346 120.570 0.030 0.000 2.406 61 I HA -0.182 3.988 4.170 0.001 0.000 0.249 61 I C 1.959 178.123 176.117 0.079 0.000 1.122 61 I CA 1.300 62.630 61.300 0.049 0.000 1.431 61 I CB -0.029 37.994 38.000 0.037 0.000 1.087 61 I HN 0.119 nan 8.210 nan 0.000 0.424 62 E N 0.143 120.394 120.200 0.086 0.000 2.482 62 E HA -0.197 4.153 4.350 0.001 0.000 0.196 62 E C 2.166 178.800 176.600 0.058 0.000 1.047 62 E CA 0.282 56.761 56.400 0.132 0.000 0.869 62 E CB -0.389 29.409 29.700 0.163 0.000 0.836 62 E HN 0.490 nan 8.360 nan 0.000 0.520 63 R N 1.398 121.918 120.500 0.032 0.000 2.062 63 R HA -0.098 4.243 4.340 0.001 0.000 0.226 63 R C 2.255 178.554 176.300 -0.002 0.000 1.125 63 R CA 1.378 57.475 56.100 -0.005 0.000 0.966 63 R CB -0.044 30.257 30.300 0.001 0.000 0.861 63 R HN 0.218 nan 8.270 nan 0.000 0.433 64 E N -0.029 120.193 120.200 0.035 0.000 2.204 64 E HA -0.139 4.211 4.350 0.001 0.000 0.195 64 E C 1.700 178.303 176.600 0.005 0.000 0.990 64 E CA 1.109 57.537 56.400 0.047 0.000 0.821 64 E CB 0.239 29.987 29.700 0.080 0.000 0.750 64 E HN 0.218 nan 8.360 nan 0.000 0.477 65 V N 0.082 119.996 119.914 0.001 0.000 2.283 65 V HA -0.202 3.919 4.120 0.001 0.000 0.243 65 V C 2.372 178.414 176.094 -0.086 0.000 1.039 65 V CA 1.738 64.011 62.300 -0.044 0.000 1.016 65 V CB -0.488 31.322 31.823 -0.022 0.000 0.650 65 V HN 0.273 nan 8.190 nan 0.000 0.449 66 S N -0.395 115.264 115.700 -0.069 0.000 2.420 66 S HA -0.172 4.299 4.470 0.001 0.000 0.237 66 S C 1.874 176.409 174.600 -0.108 0.000 1.023 66 S CA 1.368 59.514 58.200 -0.090 0.000 0.991 66 S CB -0.271 62.883 63.200 -0.076 0.000 0.792 66 S HN 0.396 nan 8.310 nan 0.000 0.488 67 I N 1.058 121.562 120.570 -0.110 0.000 2.162 67 I HA -0.075 4.096 4.170 0.001 0.000 0.238 67 I C 2.258 178.253 176.117 -0.203 0.000 1.076 67 I CA 1.137 62.353 61.300 -0.141 0.000 1.353 67 I CB -1.454 36.482 38.000 -0.107 0.000 1.063 67 I HN 0.329 nan 8.210 nan 0.000 0.408 68 L N 0.206 121.292 121.223 -0.228 0.000 2.191 68 L HA -0.166 4.174 4.340 0.001 0.000 0.212 68 L C 2.744 179.505 176.870 -0.182 0.000 1.103 68 L CA 1.076 55.756 54.840 -0.267 0.000 0.769 68 L CB -0.464 41.467 42.059 -0.214 0.000 0.908 68 L HN 0.216 nan 8.230 nan 0.000 0.438 69 R N -0.588 119.820 120.500 -0.152 0.000 2.115 69 R HA -0.114 4.226 4.340 0.001 0.000 0.226 69 R C 2.022 178.264 176.300 -0.097 0.000 1.100 69 R CA 0.839 56.860 56.100 -0.132 0.000 0.980 69 R CB -0.095 30.118 30.300 -0.145 0.000 0.875 69 R HN 0.461 nan 8.270 nan 0.000 0.445 70 Q N 0.131 119.875 119.800 -0.094 0.000 2.451 70 Q HA 0.048 4.388 4.340 0.001 0.000 0.206 70 Q C -0.370 175.638 176.000 0.013 0.000 0.947 70 Q CA 0.333 56.102 55.803 -0.057 0.000 0.937 70 Q CB 0.777 29.466 28.738 -0.083 0.000 1.025 70 Q HN 0.041 nan 8.270 nan 0.000 0.511 71 V N 2.044 121.957 119.914 -0.003 0.000 2.311 71 V HA 0.248 4.368 4.120 0.001 0.000 0.275 71 V C -0.488 175.642 176.094 0.061 0.000 1.022 71 V CA -0.120 62.251 62.300 0.118 0.000 0.830 71 V CB 1.004 32.782 31.823 -0.075 0.000 1.012 71 V HN 0.156 nan 8.190 nan 0.000 0.452 72 L N 6.159 127.449 121.223 0.110 0.000 2.366 72 L HA 0.621 4.961 4.340 0.001 0.000 0.266 72 L C -0.450 176.274 176.870 -0.243 0.000 1.010 72 L CA -0.113 54.710 54.840 -0.029 0.000 0.879 72 L CB 0.681 42.756 42.059 0.025 0.000 1.228 72 L HN 0.638 nan 8.230 nan 0.000 0.439 73 H N 1.728 120.567 119.070 -0.385 0.000 3.064 73 H HA 0.179 4.735 4.556 0.001 0.000 0.352 73 H C -0.039 175.171 175.328 -0.196 0.000 1.260 73 H CA -0.481 55.275 56.048 -0.488 0.000 1.160 73 H CB 1.999 31.172 29.762 -0.981 0.000 1.879 73 H HN 0.723 nan 8.280 nan 0.000 0.544 74 H N 2.526 121.273 119.070 -0.538 0.000 2.436 74 H HA -0.003 4.554 4.556 0.001 0.000 0.294 74 H C 0.258 175.686 175.328 0.167 0.000 1.048 74 H CA 1.138 57.081 56.048 -0.176 0.000 1.353 74 H CB 0.173 29.839 29.762 -0.160 0.000 1.414 74 H HN 0.483 nan 8.280 nan 0.000 0.536 75 N N 0.706 119.189 118.700 -0.361 0.000 2.353 75 N HA 0.056 4.796 4.740 0.001 0.000 0.185 75 N C 0.226 175.838 175.510 0.170 0.000 1.098 75 N CA 0.237 53.286 53.050 -0.002 0.000 0.872 75 N CB 0.760 39.163 38.487 -0.140 0.000 0.970 75 N HN 0.232 nan 8.380 nan 0.000 0.467 76 V N -1.651 118.383 119.914 0.200 0.000 3.019 76 V HA 0.481 4.601 4.120 0.001 0.000 0.317 76 V C 0.284 176.483 176.094 0.175 0.000 1.094 76 V CA -1.315 61.124 62.300 0.233 0.000 1.000 76 V CB 1.754 33.752 31.823 0.290 0.000 1.060 76 V HN -0.084 nan 8.190 nan 0.000 0.443 77 I N 2.246 122.947 120.570 0.219 0.000 2.938 77 I HA 0.437 4.607 4.170 0.001 0.000 0.285 77 I C 0.448 176.596 176.117 0.052 0.000 1.182 77 I CA 0.579 61.966 61.300 0.146 0.000 1.388 77 I CB 1.423 39.540 38.000 0.196 0.000 1.390 77 I HN 1.100 nan 8.210 nan 0.000 0.600 78 T N 5.533 120.113 114.554 0.043 0.000 2.841 78 T HA 0.396 4.747 4.350 0.001 0.000 0.285 78 T C -0.580 174.128 174.700 0.013 0.000 0.991 78 T CA -0.758 61.345 62.100 0.005 0.000 0.966 78 T CB 1.417 70.296 68.868 0.019 0.000 0.962 78 T HN 0.489 nan 8.240 nan 0.000 0.438 79 L N 3.747 124.946 121.223 -0.040 0.000 2.361 79 L HA 0.300 4.641 4.340 0.001 0.000 0.278 79 L C 1.343 178.181 176.870 -0.054 0.000 1.113 79 L CA 0.138 54.949 54.840 -0.049 0.000 0.849 79 L CB 0.099 42.099 42.059 -0.098 0.000 1.155 79 L HN 0.870 nan 8.230 nan 0.000 0.452 80 H N 2.975 121.951 119.070 -0.158 0.000 2.306 80 H HA 0.128 4.685 4.556 0.001 0.000 0.307 80 H C -0.345 174.860 175.328 -0.205 0.000 1.061 80 H CA 1.037 56.952 56.048 -0.222 0.000 1.359 80 H CB 0.769 30.259 29.762 -0.452 0.000 1.407 80 H HN 0.737 nan 8.280 nan 0.000 0.517 81 D N -0.613 119.736 120.400 -0.085 0.000 2.602 81 D HA 0.298 4.938 4.640 0.001 0.000 0.236 81 D C -1.392 174.804 176.300 -0.173 0.000 1.209 81 D CA -0.527 53.379 54.000 -0.156 0.000 0.831 81 D CB 2.843 43.635 40.800 -0.013 0.000 1.478 81 D HN -0.049 nan 8.370 nan 0.000 0.438 82 V N 2.794 122.537 119.914 -0.286 0.000 2.444 82 V HA 0.459 4.580 4.120 0.001 0.000 0.294 82 V C -0.986 174.923 176.094 -0.307 0.000 1.022 82 V CA -0.591 61.578 62.300 -0.219 0.000 0.850 82 V CB 1.056 32.729 31.823 -0.251 0.000 0.992 82 V HN 0.448 nan 8.190 nan 0.000 0.426 83 Y N 3.068 123.340 120.300 -0.047 0.000 2.446 83 Y HA 0.679 5.230 4.550 0.001 0.000 0.345 83 Y C 0.294 176.231 175.900 0.062 0.000 0.984 83 Y CA -0.673 57.428 58.100 0.002 0.000 1.058 83 Y CB 2.220 40.652 38.460 -0.047 0.000 1.220 83 Y HN 0.802 nan 8.280 nan 0.000 0.455 84 E N 0.836 121.183 120.200 0.246 0.000 2.383 84 E HA 0.440 4.790 4.350 0.001 0.000 0.275 84 E C -1.004 175.674 176.600 0.131 0.000 0.918 84 E CA -0.861 55.630 56.400 0.151 0.000 0.764 84 E CB 1.887 31.620 29.700 0.055 0.000 1.252 84 E HN 0.577 nan 8.360 nan 0.000 0.449 85 N N 1.860 120.618 118.700 0.096 0.000 3.166 85 N HA 0.226 4.967 4.740 0.001 0.000 0.242 85 N C 0.984 176.520 175.510 0.043 0.000 1.017 85 N CA -0.131 52.969 53.050 0.083 0.000 1.113 85 N CB 0.692 39.240 38.487 0.101 0.000 1.629 85 N HN 0.594 nan 8.380 nan 0.000 0.601 86 R N -1.134 119.391 120.500 0.041 0.000 3.647 86 R HA 0.086 4.427 4.340 0.001 0.000 0.041 86 R C 1.187 177.505 176.300 0.029 0.000 0.794 86 R CA 0.879 56.991 56.100 0.021 0.000 2.582 86 R CB -0.494 29.820 30.300 0.023 0.000 1.295 86 R HN 0.145 nan 8.270 nan 0.000 0.481 87 T N 1.459 116.041 114.554 0.046 0.000 2.701 87 T HA -0.003 4.347 4.350 0.001 0.000 0.263 87 T C 0.168 174.911 174.700 0.072 0.000 1.040 87 T CA 1.355 63.487 62.100 0.052 0.000 1.147 87 T CB -0.143 68.758 68.868 0.053 0.000 0.865 87 T HN 0.287 nan 8.240 nan 0.000 0.426 88 D N -0.159 120.303 120.400 0.103 0.000 2.477 88 D HA 0.537 5.177 4.640 0.001 0.000 0.234 88 D C -1.123 175.248 176.300 0.117 0.000 1.048 88 D CA -0.494 53.589 54.000 0.138 0.000 0.959 88 D CB 2.511 43.457 40.800 0.243 0.000 1.408 88 D HN -0.076 nan 8.370 nan 0.000 0.496 89 V N 1.318 121.294 119.914 0.104 0.000 2.326 89 V HA 0.219 4.339 4.120 0.001 0.000 0.281 89 V C -0.063 176.068 176.094 0.061 0.000 1.015 89 V CA -0.803 61.550 62.300 0.088 0.000 0.823 89 V CB 1.655 33.523 31.823 0.075 0.000 1.009 89 V HN 0.313 nan 8.190 nan 0.000 0.436 90 V N 7.709 127.626 119.914 0.004 0.000 2.407 90 V HA 0.525 4.645 4.120 0.001 0.000 0.278 90 V C -0.284 175.722 176.094 -0.148 0.000 1.037 90 V CA -0.244 61.930 62.300 -0.210 0.000 0.900 90 V CB 1.393 32.852 31.823 -0.608 0.000 0.983 90 V HN 0.739 nan 8.190 nan 0.000 0.459 91 L N 7.709 128.837 121.223 -0.157 0.000 2.280 91 L HA 0.478 4.819 4.340 0.001 0.000 0.287 91 L C -0.628 176.150 176.870 -0.153 0.000 1.023 91 L CA -0.767 54.008 54.840 -0.107 0.000 0.819 91 L CB 1.497 43.527 42.059 -0.048 0.000 1.212 91 L HN 0.474 nan 8.230 nan 0.000 0.420 92 I N 5.110 125.579 120.570 -0.168 0.000 2.421 92 I HA 0.209 4.379 4.170 0.001 0.000 0.291 92 I C 0.305 176.360 176.117 -0.103 0.000 1.089 92 I CA 0.320 61.496 61.300 -0.206 0.000 1.354 92 I CB 0.141 37.945 38.000 -0.327 0.000 1.413 92 I HN 0.393 nan 8.210 nan 0.000 0.513 93 L N 4.438 125.637 121.223 -0.040 0.000 2.298 93 L HA 0.481 4.821 4.340 0.001 0.000 0.268 93 L C 0.721 177.668 176.870 0.129 0.000 1.010 93 L CA -1.042 53.819 54.840 0.035 0.000 0.812 93 L CB 0.914 43.005 42.059 0.053 0.000 1.331 93 L HN 0.454 nan 8.230 nan 0.000 0.450 94 E N 1.596 121.893 120.200 0.161 0.000 2.265 94 E HA 0.084 4.435 4.350 0.001 0.000 0.272 94 E C -0.803 175.897 176.600 0.166 0.000 1.067 94 E CA -0.647 55.891 56.400 0.229 0.000 0.900 94 E CB 0.932 30.730 29.700 0.162 0.000 1.017 94 E HN 0.296 nan 8.360 nan 0.000 0.431 95 L N 5.561 126.881 121.223 0.162 0.000 2.513 95 L HA 0.044 4.385 4.340 0.001 0.000 0.272 95 L C -1.126 175.780 176.870 0.059 0.000 1.187 95 L CA 0.355 55.248 54.840 0.088 0.000 0.895 95 L CB 0.832 42.912 42.059 0.035 0.000 1.147 95 L HN 0.289 nan 8.230 nan 0.000 0.483 96 V N 4.520 124.474 119.914 0.067 0.000 2.483 96 V HA 0.512 4.633 4.120 0.001 0.000 0.297 96 V C -0.284 175.846 176.094 0.060 0.000 1.027 96 V CA -0.109 62.228 62.300 0.062 0.000 0.855 96 V CB 1.566 33.438 31.823 0.082 0.000 0.995 96 V HN 0.878 nan 8.190 nan 0.000 0.424 97 S N 1.885 117.614 115.700 0.049 0.000 2.204 97 S HA 0.560 5.030 4.470 0.001 0.000 0.147 97 S C 0.330 174.961 174.600 0.052 0.000 1.711 97 S CA 0.119 58.349 58.200 0.051 0.000 1.274 97 S CB 0.980 64.204 63.200 0.041 0.000 1.257 97 S HN 1.063 nan 8.310 nan 0.000 0.404 98 G N 0.228 109.065 108.800 0.062 0.000 4.530 98 G HA2 0.609 4.569 3.960 0.001 0.000 0.284 98 G HA3 0.609 4.569 3.960 0.001 0.000 0.284 98 G C 0.713 175.664 174.900 0.086 0.000 1.008 98 G CA 0.185 45.323 45.100 0.064 0.000 0.770 98 G HN 1.441 nan 8.290 nan 0.000 0.424 99 G N 0.351 109.209 108.800 0.096 0.000 2.877 99 G HA2 -0.189 3.772 3.960 0.001 0.000 0.279 99 G HA3 -0.189 3.772 3.960 0.001 0.000 0.279 99 G C -0.144 174.831 174.900 0.125 0.000 1.431 99 G CA -0.336 44.836 45.100 0.119 0.000 0.883 99 G HN 0.504 nan 8.290 nan 0.000 0.547 100 E N -0.726 119.566 120.200 0.154 0.000 2.392 100 E HA 0.312 4.662 4.350 0.001 0.000 0.256 100 E C 1.632 178.334 176.600 0.171 0.000 1.145 100 E CA -0.134 56.362 56.400 0.160 0.000 0.929 100 E CB 0.919 30.739 29.700 0.201 0.000 0.998 100 E HN 0.623 nan 8.360 nan 0.000 0.442 101 L N 1.457 122.789 121.223 0.181 0.000 2.046 101 L HA -0.153 4.187 4.340 0.001 0.000 0.208 101 L C 1.647 178.615 176.870 0.162 0.000 1.077 101 L CA 1.763 56.687 54.840 0.140 0.000 0.747 101 L CB -0.241 41.916 42.059 0.162 0.000 0.896 101 L HN 0.533 nan 8.230 nan 0.000 0.432 102 F N 0.222 120.145 119.950 -0.045 0.000 2.293 102 F HA -0.124 4.403 4.527 0.001 0.000 0.300 102 F C 2.266 177.819 175.800 -0.412 0.000 1.086 102 F CA 1.422 59.333 58.000 -0.148 0.000 1.375 102 F CB -0.874 38.008 39.000 -0.197 0.000 1.045 102 F HN 0.311 nan 8.300 nan 0.000 0.516 103 D N -0.623 119.777 120.400 0.000 0.000 2.117 103 D HA -0.242 4.398 4.640 0.001 0.000 0.198 103 D C 2.165 178.509 176.300 0.075 0.000 0.982 103 D CA 0.989 55.033 54.000 0.074 0.000 0.828 103 D CB -0.268 40.675 40.800 0.238 0.000 0.967 103 D HN 0.210 nan 8.370 nan 0.000 0.464 104 F N 0.502 120.423 119.950 -0.048 0.000 2.186 104 F HA 0.002 4.530 4.527 0.001 0.000 0.299 104 F C 1.706 177.423 175.800 -0.139 0.000 1.090 104 F CA 1.012 58.965 58.000 -0.079 0.000 1.307 104 F CB 0.038 38.974 39.000 -0.106 0.000 1.019 104 F HN -0.021 nan 8.300 nan 0.000 0.489 105 L N -0.234 120.889 121.223 -0.166 0.000 2.291 105 L HA -0.072 4.269 4.340 0.001 0.000 0.214 105 L C 2.659 179.403 176.870 -0.211 0.000 1.120 105 L CA 0.734 55.383 54.840 -0.320 0.000 0.799 105 L CB -1.070 40.702 42.059 -0.478 0.000 0.925 105 L HN 0.217 nan 8.230 nan 0.000 0.446 106 A N -0.360 122.417 122.820 -0.072 0.000 1.969 106 A HA -0.221 4.099 4.320 0.001 0.000 0.218 106 A C 2.235 179.794 177.584 -0.042 0.000 1.169 106 A CA 1.290 53.348 52.037 0.034 0.000 0.635 106 A CB -0.279 18.750 19.000 0.049 0.000 0.810 106 A HN 0.333 nan 8.150 nan 0.000 0.445 107 Q N 0.323 120.030 119.800 -0.155 0.000 2.079 107 Q HA -0.033 4.308 4.340 0.001 0.000 0.200 107 Q C 0.347 176.221 176.000 -0.209 0.000 0.974 107 Q CA 0.822 56.512 55.803 -0.188 0.000 0.840 107 Q CB -0.067 28.492 28.738 -0.298 0.000 0.898 107 Q HN 0.320 nan 8.270 nan 0.000 0.430 108 K N 1.790 122.011 120.400 -0.298 0.000 2.524 108 K HA -0.107 4.213 4.320 0.001 0.000 0.279 108 K C 0.804 177.328 176.600 -0.126 0.000 0.993 108 K CA 0.516 56.666 56.287 -0.229 0.000 1.030 108 K CB 0.459 32.815 32.500 -0.240 0.000 0.891 108 K HN 0.431 nan 8.250 nan 0.000 0.488 109 E N 1.124 121.270 120.200 -0.091 0.000 2.415 109 E HA -0.047 4.303 4.350 0.001 0.000 0.197 109 E C 0.744 177.316 176.600 -0.045 0.000 1.007 109 E CA 0.459 56.826 56.400 -0.054 0.000 0.890 109 E CB 0.312 29.988 29.700 -0.040 0.000 0.891 109 E HN 0.507 nan 8.360 nan 0.000 0.496 110 S N 0.685 116.354 115.700 -0.053 0.000 3.627 110 S HA 0.217 4.688 4.470 0.001 0.000 0.190 110 S C 0.539 175.107 174.600 -0.053 0.000 0.880 110 S CA 0.092 58.267 58.200 -0.042 0.000 0.894 110 S CB 0.203 63.386 63.200 -0.029 0.000 1.095 110 S HN 0.198 nan 8.310 nan 0.000 0.655 111 L N 2.477 123.673 121.223 -0.046 0.000 3.010 111 L HA -0.111 4.230 4.340 0.001 0.000 0.571 111 L C 0.076 176.927 176.870 -0.033 0.000 1.001 111 L CA 0.411 55.227 54.840 -0.039 0.000 1.301 111 L CB -0.954 41.055 42.059 -0.083 0.000 1.494 111 L HN 0.864 nan 8.230 nan 0.000 0.722 112 S N 2.162 117.852 115.700 -0.016 0.000 2.661 112 S HA 0.332 4.803 4.470 0.001 0.000 0.265 112 S C 0.824 175.422 174.600 -0.003 0.000 1.225 112 S CA 0.095 58.288 58.200 -0.012 0.000 0.986 112 S CB 1.516 64.704 63.200 -0.019 0.000 1.008 112 S HN 0.774 nan 8.310 nan 0.000 0.565 113 E N -0.242 119.970 120.200 0.020 0.000 2.285 113 E HA -0.075 4.276 4.350 0.001 0.000 0.194 113 E C 1.820 178.368 176.600 -0.087 0.000 0.997 113 E CA 0.499 56.938 56.400 0.065 0.000 0.845 113 E CB -0.015 29.796 29.700 0.185 0.000 0.782 113 E HN 0.803 nan 8.360 nan 0.000 0.491 114 E N 0.575 120.706 120.200 -0.115 0.000 2.046 114 E HA -0.177 4.174 4.350 0.001 0.000 0.190 114 E C 1.753 178.236 176.600 -0.194 0.000 0.982 114 E CA 0.756 57.037 56.400 -0.197 0.000 0.800 114 E CB 0.141 29.756 29.700 -0.141 0.000 0.756 114 E HN 0.260 nan 8.360 nan 0.000 0.449 115 E N 0.062 120.193 120.200 -0.115 0.000 2.118 115 E HA -0.217 4.134 4.350 0.001 0.000 0.195 115 E C 1.953 178.524 176.600 -0.049 0.000 0.992 115 E CA 0.820 57.165 56.400 -0.091 0.000 0.804 115 E CB -0.073 29.626 29.700 -0.000 0.000 0.741 115 E HN 0.279 nan 8.360 nan 0.000 0.458 116 A N 0.815 123.638 122.820 0.004 0.000 1.877 116 A HA -0.163 4.157 4.320 0.001 0.000 0.216 116 A C 2.372 179.951 177.584 -0.009 0.000 1.186 116 A CA 1.848 53.947 52.037 0.104 0.000 0.620 116 A CB -0.861 18.184 19.000 0.075 0.000 0.822 116 A HN 0.186 nan 8.150 nan 0.000 0.443 117 T N -0.142 114.248 114.554 -0.274 0.000 2.849 117 T HA -0.153 4.198 4.350 0.001 0.000 0.270 117 T C 2.136 176.644 174.700 -0.320 0.000 1.066 117 T CA 1.509 63.331 62.100 -0.464 0.000 1.130 117 T CB -0.387 68.023 68.868 -0.763 0.000 0.864 117 T HN 0.552 nan 8.240 nan 0.000 0.481 118 S N 0.602 116.089 115.700 -0.354 0.000 2.365 118 S HA -0.134 4.336 4.470 0.001 0.000 0.225 118 S C 1.649 175.986 174.600 -0.439 0.000 1.039 118 S CA 1.334 59.256 58.200 -0.463 0.000 1.033 118 S CB -0.523 62.263 63.200 -0.691 0.000 0.887 118 S HN 0.561 nan 8.310 nan 0.000 0.447 119 F N 1.339 121.238 119.950 -0.084 0.000 2.149 119 F HA 0.105 4.633 4.527 0.001 0.000 0.294 119 F C 2.288 178.075 175.800 -0.021 0.000 1.095 119 F CA 0.416 58.387 58.000 -0.049 0.000 1.276 119 F CB -0.392 38.591 39.000 -0.030 0.000 1.023 119 F HN 0.187 nan 8.300 nan 0.000 0.480 120 I N 0.482 121.149 120.570 0.161 0.000 2.194 120 I HA -0.310 3.860 4.170 0.001 0.000 0.246 120 I C 2.456 178.618 176.117 0.074 0.000 1.093 120 I CA 1.529 62.910 61.300 0.136 0.000 1.355 120 I CB -1.122 36.953 38.000 0.126 0.000 1.046 120 I HN 0.173 nan 8.210 nan 0.000 0.413 121 K N 0.976 121.368 120.400 -0.014 0.000 2.057 121 K HA -0.184 4.137 4.320 0.001 0.000 0.207 121 K C 2.069 178.675 176.600 0.010 0.000 1.049 121 K CA 1.376 57.647 56.287 -0.026 0.000 0.931 121 K CB -0.138 32.305 32.500 -0.094 0.000 0.714 121 K HN 0.474 nan 8.250 nan 0.000 0.440 122 Q N 0.076 119.879 119.800 0.005 0.000 2.077 122 Q HA -0.192 4.149 4.340 0.001 0.000 0.206 122 Q C 2.270 178.300 176.000 0.050 0.000 0.989 122 Q CA 1.770 57.584 55.803 0.019 0.000 0.853 122 Q CB -0.288 28.454 28.738 0.007 0.000 0.907 122 Q HN 0.238 nan 8.270 nan 0.000 0.418 123 I N 0.704 121.321 120.570 0.078 0.000 2.127 123 I HA -0.320 3.850 4.170 0.001 0.000 0.241 123 I C 2.254 178.406 176.117 0.059 0.000 1.075 123 I CA 1.323 62.671 61.300 0.080 0.000 1.334 123 I CB -0.399 37.664 38.000 0.105 0.000 1.040 123 I HN 0.149 nan 8.210 nan 0.000 0.405 124 L N -0.024 121.238 121.223 0.065 0.000 2.081 124 L HA -0.286 4.054 4.340 0.001 0.000 0.212 124 L C 2.046 178.929 176.870 0.021 0.000 1.080 124 L CA 1.335 56.203 54.840 0.045 0.000 0.754 124 L CB -0.802 41.302 42.059 0.075 0.000 0.893 124 L HN 0.285 nan 8.230 nan 0.000 0.433 125 D N -0.012 120.413 120.400 0.041 0.000 2.084 125 D HA -0.134 4.506 4.640 0.001 0.000 0.194 125 D C 2.185 178.469 176.300 -0.027 0.000 0.990 125 D CA 1.520 55.556 54.000 0.060 0.000 0.826 125 D CB -0.422 40.457 40.800 0.131 0.000 0.971 125 D HN 0.285 nan 8.370 nan 0.000 0.453 126 G N 0.238 109.021 108.800 -0.028 0.000 2.422 126 G HA2 -0.211 3.749 3.960 0.001 0.000 0.218 126 G HA3 -0.211 3.749 3.960 0.001 0.000 0.218 126 G C 1.771 176.653 174.900 -0.030 0.000 1.146 126 G CA 0.842 45.874 45.100 -0.114 0.000 0.769 126 G HN 0.236 nan 8.290 nan 0.000 0.547 127 V N 1.309 121.227 119.914 0.006 0.000 2.358 127 V HA -0.176 3.944 4.120 0.001 0.000 0.246 127 V C 2.622 178.690 176.094 -0.044 0.000 1.047 127 V CA 1.935 64.239 62.300 0.007 0.000 1.035 127 V CB -0.477 31.304 31.823 -0.071 0.000 0.658 127 V HN 0.419 nan 8.190 nan 0.000 0.452 128 N N -0.207 118.448 118.700 -0.074 0.000 2.188 128 N HA -0.223 4.518 4.740 0.001 0.000 0.184 128 N C 1.778 177.296 175.510 0.013 0.000 1.018 128 N CA 1.594 54.611 53.050 -0.055 0.000 0.858 128 N CB -0.430 38.047 38.487 -0.016 0.000 0.989 128 N HN 0.593 nan 8.380 nan 0.000 0.426 129 Y N 0.731 120.936 120.300 -0.159 0.000 2.207 129 Y HA -0.091 4.460 4.550 0.001 0.000 0.287 129 Y C 1.883 177.745 175.900 -0.063 0.000 1.156 129 Y CA 1.465 59.455 58.100 -0.183 0.000 1.182 129 Y CB -0.224 37.910 38.460 -0.543 0.000 0.979 129 Y HN 0.083 nan 8.280 nan 0.000 0.521 130 L N -1.209 120.021 121.223 0.011 0.000 2.023 130 L HA -0.209 4.131 4.340 0.001 0.000 0.205 130 L C 2.337 179.203 176.870 -0.006 0.000 1.073 130 L CA 1.493 56.342 54.840 0.014 0.000 0.745 130 L CB -0.853 41.327 42.059 0.202 0.000 0.900 130 L HN 0.142 nan 8.230 nan 0.000 0.435 131 H N -0.554 118.461 119.070 -0.091 0.000 2.422 131 H HA -0.144 4.412 4.556 0.001 0.000 0.298 131 H C 2.322 177.590 175.328 -0.101 0.000 1.098 131 H CA 1.753 57.752 56.048 -0.082 0.000 1.315 131 H CB -0.602 29.132 29.762 -0.048 0.000 1.382 131 H HN 0.252 nan 8.280 nan 0.000 0.523 132 T N 0.502 115.046 114.554 -0.017 0.000 2.777 132 T HA -0.079 4.271 4.350 0.001 0.000 0.266 132 T C 1.606 176.220 174.700 -0.142 0.000 1.040 132 T CA 0.964 63.014 62.100 -0.083 0.000 1.141 132 T CB 0.057 68.852 68.868 -0.121 0.000 0.868 132 T HN 0.234 nan 8.240 nan 0.000 0.444 133 K N 1.014 121.274 120.400 -0.232 0.000 2.522 133 K HA 0.144 4.465 4.320 0.001 0.000 0.194 133 K C 0.243 176.752 176.600 -0.151 0.000 1.026 133 K CA 0.123 56.280 56.287 -0.217 0.000 1.119 133 K CB 0.028 32.343 32.500 -0.309 0.000 0.856 133 K HN 0.286 nan 8.250 nan 0.000 0.513 134 K N 0.355 120.677 120.400 -0.131 0.000 3.096 134 K HA -0.165 4.155 4.320 0.001 0.000 0.266 134 K C -0.499 176.011 176.600 -0.149 0.000 1.043 134 K CA 0.481 56.691 56.287 -0.129 0.000 0.758 134 K CB -1.620 30.824 32.500 -0.093 0.000 1.260 134 K HN 0.232 nan 8.250 nan 0.000 0.481 135 I N 0.188 120.659 120.570 -0.166 0.000 2.493 135 I HA 0.524 4.694 4.170 0.001 0.000 0.298 135 I C 0.077 176.058 176.117 -0.226 0.000 0.998 135 I CA -0.926 60.289 61.300 -0.140 0.000 1.137 135 I CB 1.985 39.944 38.000 -0.070 0.000 1.310 135 I HN 0.156 nan 8.210 nan 0.000 0.445 136 A N 4.376 127.034 122.820 -0.270 0.000 2.340 136 A HA 0.378 4.698 4.320 0.001 0.000 0.297 136 A C -0.892 176.400 177.584 -0.487 0.000 1.195 136 A CA -0.464 51.246 52.037 -0.545 0.000 0.769 136 A CB 0.258 18.686 19.000 -0.954 0.000 1.163 136 A HN 0.703 nan 8.150 nan 0.000 0.472 137 H N 3.626 122.498 119.070 -0.330 0.000 3.067 137 H HA 0.296 4.853 4.556 0.001 0.000 0.265 137 H C -0.143 175.014 175.328 -0.286 0.000 1.234 137 H CA -0.697 55.211 56.048 -0.234 0.000 1.452 137 H CB -0.164 29.457 29.762 -0.235 0.000 1.527 137 H HN 0.620 nan 8.280 nan 0.000 0.486 138 F N 1.222 121.285 119.950 0.188 0.000 2.325 138 F HA -0.070 4.458 4.527 0.001 0.000 0.299 138 F C 1.344 177.159 175.800 0.026 0.000 1.090 138 F CA 0.457 58.434 58.000 -0.039 0.000 1.392 138 F CB 0.230 38.965 39.000 -0.441 0.000 1.053 138 F HN 0.405 nan 8.300 nan 0.000 0.521 139 D N 1.145 121.733 120.400 0.313 0.000 2.453 139 D HA 0.235 4.876 4.640 0.001 0.000 0.223 139 D C -0.770 175.348 176.300 -0.303 0.000 1.183 139 D CA 0.212 54.286 54.000 0.123 0.000 0.933 139 D CB -0.060 40.900 40.800 0.267 0.000 1.038 139 D HN 0.076 nan 8.370 nan 0.000 0.513 140 L N 4.978 126.064 121.223 -0.229 0.000 2.387 140 L HA 0.334 4.675 4.340 0.001 0.000 0.259 140 L C 0.327 176.979 176.870 -0.364 0.000 1.050 140 L CA -0.658 53.982 54.840 -0.332 0.000 0.922 140 L CB 0.371 42.297 42.059 -0.221 0.000 1.280 140 L HN 0.170 nan 8.230 nan 0.000 0.449 141 K N 0.903 121.031 120.400 -0.454 0.000 2.350 141 K HA 0.635 4.956 4.320 0.001 0.000 0.241 141 K C -2.530 173.721 176.600 -0.583 0.000 0.994 141 K CA -1.951 53.858 56.287 -0.796 0.000 0.839 141 K CB 1.875 33.983 32.500 -0.654 0.000 1.244 141 K HN -0.194 nan 8.250 nan 0.000 0.443 142 P HA -0.142 nan 4.420 nan 0.000 0.221 142 P C 0.214 177.314 177.300 -0.332 0.000 1.145 142 P CA 1.216 63.888 63.100 -0.714 0.000 0.795 142 P CB 0.180 31.045 31.700 -1.392 0.000 0.775 143 E N -1.500 118.556 120.200 -0.239 0.000 2.435 143 E HA 0.001 4.351 4.350 0.001 0.000 0.195 143 E C 1.442 178.012 176.600 -0.050 0.000 1.029 143 E CA 0.544 56.895 56.400 -0.082 0.000 0.865 143 E CB -0.695 28.980 29.700 -0.041 0.000 0.833 143 E HN 0.375 nan 8.360 nan 0.000 0.510 144 N N -0.210 118.428 118.700 -0.103 0.000 2.373 144 N HA 0.114 4.854 4.740 0.001 0.000 0.181 144 N C -0.274 175.215 175.510 -0.035 0.000 1.082 144 N CA -0.012 52.999 53.050 -0.066 0.000 0.885 144 N CB 0.521 38.922 38.487 -0.143 0.000 0.977 144 N HN 0.105 nan 8.380 nan 0.000 0.462 145 I N 2.135 122.682 120.570 -0.038 0.000 2.269 145 I HA 0.132 4.303 4.170 0.001 0.000 0.293 145 I C -0.102 176.060 176.117 0.074 0.000 1.106 145 I CA 0.070 61.389 61.300 0.031 0.000 1.248 145 I CB 0.404 38.439 38.000 0.060 0.000 1.444 145 I HN -0.040 nan 8.210 nan 0.000 0.497 146 M N 5.379 125.032 119.600 0.087 0.000 2.649 146 M HA 0.550 5.030 4.480 0.001 0.000 0.294 146 M C -0.604 175.755 176.300 0.098 0.000 1.206 146 M CA -0.891 54.466 55.300 0.095 0.000 0.928 146 M CB 1.830 34.489 32.600 0.098 0.000 1.571 146 M HN 0.222 nan 8.290 nan 0.000 0.501 147 L N 0.411 121.683 121.223 0.083 0.000 2.381 147 L HA 0.410 4.751 4.340 0.001 0.000 0.268 147 L C 0.702 177.610 176.870 0.064 0.000 0.997 147 L CA 0.013 54.891 54.840 0.063 0.000 0.818 147 L CB 1.700 43.759 42.059 -0.000 0.000 1.310 147 L HN 0.678 nan 8.230 nan 0.000 0.416 148 L N 0.752 122.019 121.223 0.073 0.000 2.023 148 L HA 0.073 4.414 4.340 0.001 0.000 0.205 148 L C -0.131 176.753 176.870 0.024 0.000 1.073 148 L CA 1.280 56.146 54.840 0.044 0.000 0.745 148 L CB 0.352 42.423 42.059 0.021 0.000 0.900 148 L HN 0.733 nan 8.230 nan 0.000 0.435 149 D N -2.361 118.047 120.400 0.015 0.000 2.879 149 D HA 0.144 4.784 4.640 0.001 0.000 0.236 149 D C 0.080 176.369 176.300 -0.017 0.000 1.171 149 D CA -0.427 53.577 54.000 0.007 0.000 0.868 149 D CB 1.905 42.709 40.800 0.006 0.000 1.598 149 D HN -0.153 nan 8.370 nan 0.000 0.497 150 K N 1.696 122.110 120.400 0.023 0.000 2.314 150 K HA 0.078 4.398 4.320 0.001 0.000 0.198 150 K C 0.875 177.543 176.600 0.114 0.000 1.045 150 K CA 0.349 56.675 56.287 0.064 0.000 0.988 150 K CB 0.243 32.828 32.500 0.142 0.000 0.783 150 K HN 0.332 nan 8.250 nan 0.000 0.484 151 N N 0.846 119.593 118.700 0.079 0.000 2.354 151 N HA -0.034 4.707 4.740 0.001 0.000 0.179 151 N C 0.491 176.056 175.510 0.092 0.000 1.021 151 N CA 0.587 53.694 53.050 0.095 0.000 0.887 151 N CB 0.048 38.572 38.487 0.061 0.000 0.974 151 N HN 0.156 nan 8.380 nan 0.000 0.437 152 I N 3.020 123.618 120.570 0.046 0.000 2.752 152 I HA -0.032 4.138 4.170 0.001 0.000 0.287 152 I C -0.812 175.351 176.117 0.076 0.000 1.188 152 I CA -1.247 60.076 61.300 0.037 0.000 1.427 152 I CB 0.414 38.417 38.000 0.005 0.000 1.365 152 I HN -0.049 nan 8.210 nan 0.000 0.585 153 P HA -0.151 nan 4.420 nan 0.000 0.215 153 P C 0.403 177.798 177.300 0.157 0.000 1.163 153 P CA 1.655 64.836 63.100 0.135 0.000 0.894 153 P CB 0.212 31.956 31.700 0.075 0.000 0.791 154 I N 0.772 121.379 120.570 0.061 0.000 2.405 154 I HA 0.280 4.450 4.170 0.001 0.000 0.280 154 I C -2.345 173.763 176.117 -0.015 0.000 1.027 154 I CA -2.512 58.806 61.300 0.030 0.000 1.161 154 I CB 1.713 39.667 38.000 -0.077 0.000 1.300 154 I HN -0.109 nan 8.210 nan 0.000 0.463 155 P HA 0.213 nan 4.420 nan 0.000 0.276 155 P C -0.927 176.386 177.300 0.023 0.000 1.261 155 P CA -0.358 62.688 63.100 -0.091 0.000 0.800 155 P CB 0.525 32.010 31.700 -0.358 0.000 1.066 156 H N -0.355 118.703 119.070 -0.020 0.000 2.502 156 H HA 0.471 5.027 4.556 0.001 0.000 0.327 156 H C -0.358 175.001 175.328 0.051 0.000 1.099 156 H CA -0.208 55.860 56.048 0.034 0.000 1.323 156 H CB 0.179 29.963 29.762 0.036 0.000 1.450 156 H HN 0.201 nan 8.280 nan 0.000 0.502 157 I N 5.063 125.676 120.570 0.072 0.000 2.359 157 I HA 0.236 4.407 4.170 0.001 0.000 0.294 157 I C -0.435 175.827 176.117 0.242 0.000 0.987 157 I CA -0.657 60.729 61.300 0.142 0.000 1.225 157 I CB 0.942 39.001 38.000 0.099 0.000 1.366 157 I HN 0.403 nan 8.210 nan 0.000 0.466 158 K N 7.148 127.673 120.400 0.208 0.000 2.316 158 K HA 0.617 4.937 4.320 0.001 0.000 0.251 158 K C -1.063 175.640 176.600 0.172 0.000 0.934 158 K CA -0.709 55.700 56.287 0.203 0.000 0.802 158 K CB 2.571 35.179 32.500 0.179 0.000 1.171 158 K HN 0.483 nan 8.250 nan 0.000 0.426 159 L N 4.540 125.886 121.223 0.206 0.000 2.295 159 L HA 0.564 4.904 4.340 0.001 0.000 0.285 159 L C 0.361 177.402 176.870 0.285 0.000 1.035 159 L CA -0.932 54.026 54.840 0.196 0.000 0.806 159 L CB 0.871 43.055 42.059 0.207 0.000 1.214 159 L HN 0.575 nan 8.230 nan 0.000 0.426 160 I N -1.631 119.055 120.570 0.194 0.000 3.294 160 I HA 0.590 4.760 4.170 0.001 0.000 0.311 160 I C -0.386 175.833 176.117 0.170 0.000 1.111 160 I CA -0.783 60.657 61.300 0.235 0.000 0.976 160 I CB 1.718 39.822 38.000 0.173 0.000 1.260 160 I HN 0.550 nan 8.210 nan 0.000 0.474 161 D N 1.118 121.645 120.400 0.211 0.000 3.357 161 D HA -0.214 4.426 4.640 0.001 0.000 0.238 161 D C -0.558 175.763 176.300 0.035 0.000 1.126 161 D CA 0.608 54.706 54.000 0.163 0.000 0.984 161 D CB -0.419 40.468 40.800 0.144 0.000 0.925 161 D HN 0.588 nan 8.370 nan 0.000 0.414 162 F N 0.307 120.237 119.950 -0.033 0.000 2.663 162 F HA 0.271 4.799 4.527 0.001 0.000 0.299 162 F C 2.269 178.046 175.800 -0.038 0.000 1.143 162 F CA 0.335 58.216 58.000 -0.198 0.000 1.387 162 F CB 0.441 39.330 39.000 -0.185 0.000 1.019 162 F HN 0.346 nan 8.300 nan 0.000 0.523 163 G N 0.126 109.023 108.800 0.162 0.000 2.442 163 G HA2 -0.209 3.751 3.960 0.001 0.000 0.219 163 G HA3 -0.209 3.751 3.960 0.001 0.000 0.219 163 G C 1.106 176.127 174.900 0.202 0.000 1.141 163 G CA 0.614 45.811 45.100 0.162 0.000 0.763 163 G HN 0.276 nan 8.290 nan 0.000 0.554 164 L N 1.130 122.510 121.223 0.262 0.000 3.036 164 L HA 0.619 4.960 4.340 0.001 0.000 0.237 164 L C 0.706 177.907 176.870 0.552 0.000 1.319 164 L CA -0.243 54.879 54.840 0.471 0.000 1.112 164 L CB 0.547 42.956 42.059 0.584 0.000 1.480 164 L HN 0.195 nan 8.230 nan 0.000 0.506 165 A N -0.969 122.071 122.820 0.367 0.000 2.337 165 A HA 0.757 5.077 4.320 0.001 0.000 0.331 165 A C -1.022 176.784 177.584 0.370 0.000 1.137 165 A CA -0.409 51.825 52.037 0.328 0.000 0.807 165 A CB 1.162 20.286 19.000 0.207 0.000 1.250 165 A HN 0.322 nan 8.150 nan 0.000 0.468 166 H N 0.990 120.187 119.070 0.212 0.000 3.026 166 H HA 0.235 4.791 4.556 0.001 0.000 0.352 166 H C -1.185 174.101 175.328 -0.070 0.000 1.090 166 H CA -0.293 55.773 56.048 0.031 0.000 1.268 166 H CB 1.449 31.118 29.762 -0.155 0.000 1.816 166 H HN 0.829 nan 8.280 nan 0.000 0.518 167 E N 5.258 125.239 120.200 -0.366 0.000 2.265 167 E HA 0.137 4.488 4.350 0.001 0.000 0.272 167 E C 0.264 176.805 176.600 -0.099 0.000 1.067 167 E CA -0.165 56.103 56.400 -0.220 0.000 0.900 167 E CB 0.656 30.211 29.700 -0.242 0.000 1.017 167 E HN 0.310 nan 8.360 nan 0.000 0.431 168 I N 4.012 124.569 120.570 -0.022 0.000 2.395 168 I HA 0.120 4.290 4.170 0.001 0.000 0.289 168 I C 0.906 177.023 176.117 -0.000 0.000 1.023 168 I CA -0.420 60.897 61.300 0.029 0.000 1.350 168 I CB 0.720 38.726 38.000 0.010 0.000 1.409 168 I HN 0.438 nan 8.210 nan 0.000 0.507 169 E N 4.468 124.684 120.200 0.026 0.000 2.849 169 E HA 0.191 4.541 4.350 0.001 0.000 0.257 169 E C 0.083 176.692 176.600 0.015 0.000 1.306 169 E CA -0.499 55.910 56.400 0.014 0.000 1.058 169 E CB 1.223 30.940 29.700 0.029 0.000 1.249 169 E HN 0.473 nan 8.360 nan 0.000 0.638 170 D N -0.303 120.103 120.400 0.010 0.000 2.468 170 D HA 0.024 4.665 4.640 0.001 0.000 0.243 170 D C 1.595 177.905 176.300 0.016 0.000 0.994 170 D CA 0.951 54.957 54.000 0.010 0.000 0.932 170 D CB -0.041 40.761 40.800 0.004 0.000 1.078 170 D HN 0.568 nan 8.370 nan 0.000 0.473 171 G N 0.813 109.623 108.800 0.017 0.000 2.492 171 G HA2 0.024 3.984 3.960 0.001 0.000 0.214 171 G HA3 0.024 3.984 3.960 0.001 0.000 0.214 171 G C 0.797 175.713 174.900 0.027 0.000 1.147 171 G CA 0.025 45.136 45.100 0.019 0.000 0.809 171 G HN 0.086 nan 8.290 nan 0.000 0.533 172 V N 1.415 121.351 119.914 0.037 0.000 2.521 172 V HA 0.160 4.281 4.120 0.001 0.000 0.286 172 V C 0.352 176.487 176.094 0.069 0.000 1.034 172 V CA -0.330 62.002 62.300 0.054 0.000 1.045 172 V CB 1.265 33.128 31.823 0.067 0.000 0.974 172 V HN 0.373 nan 8.190 nan 0.000 0.480 173 E N 3.273 123.510 120.200 0.062 0.000 2.319 173 E HA 0.442 4.792 4.350 0.001 0.000 0.268 173 E C -1.342 175.328 176.600 0.116 0.000 1.050 173 E CA -0.620 55.814 56.400 0.058 0.000 0.878 173 E CB 1.124 30.828 29.700 0.006 0.000 1.066 173 E HN 0.525 nan 8.360 nan 0.000 0.406 174 F N 3.291 123.175 119.950 -0.111 0.000 2.828 174 F HA 0.370 4.897 4.527 0.001 0.000 0.355 174 F C -1.325 174.327 175.800 -0.247 0.000 1.200 174 F CA -0.622 57.269 58.000 -0.182 0.000 1.062 174 F CB 0.679 39.543 39.000 -0.227 0.000 1.351 174 F HN 0.233 nan 8.300 nan 0.000 0.504 175 K N 4.060 124.020 120.400 -0.732 0.000 2.156 175 K HA 0.621 4.941 4.320 0.001 0.000 0.254 175 K C -1.038 174.951 176.600 -1.018 0.000 0.950 175 K CA -1.062 54.681 56.287 -0.907 0.000 0.849 175 K CB 1.970 33.816 32.500 -1.091 0.000 1.100 175 K HN 0.637 nan 8.250 nan 0.000 0.434 176 N N 0.707 118.940 118.700 -0.777 0.000 3.127 176 N HA 0.276 5.017 4.740 0.001 0.000 0.239 176 N C -2.000 173.460 175.510 -0.084 0.000 1.407 176 N CA -0.634 52.192 53.050 -0.372 0.000 0.891 176 N CB 1.027 39.252 38.487 -0.436 0.000 1.447 176 N HN 0.332 nan 8.380 nan 0.000 0.507 177 I N 2.680 123.252 120.570 0.004 0.000 2.359 177 I HA 0.448 4.619 4.170 0.001 0.000 0.294 177 I C -0.629 175.467 176.117 -0.035 0.000 0.987 177 I CA -0.028 61.294 61.300 0.035 0.000 1.225 177 I CB 0.381 38.399 38.000 0.030 0.000 1.366 177 I HN 0.607 nan 8.210 nan 0.000 0.466 178 F N 3.784 123.689 119.950 -0.076 0.000 3.064 178 F HA 0.581 5.108 4.527 0.001 0.000 0.322 178 F C 1.421 177.226 175.800 0.010 0.000 1.463 178 F CA 0.272 58.246 58.000 -0.045 0.000 1.044 178 F CB 0.208 39.167 39.000 -0.067 0.000 1.743 178 F HN 0.450 nan 8.300 nan 0.000 0.423 179 G N -0.498 108.520 108.800 0.363 0.000 2.751 179 G HA2 0.137 4.098 3.960 0.001 0.000 0.187 179 G HA3 0.137 4.098 3.960 0.001 0.000 0.187 179 G C -0.507 174.498 174.900 0.176 0.000 1.733 179 G CA 0.135 45.379 45.100 0.241 0.000 0.898 179 G HN 0.387 nan 8.290 nan 0.000 0.408 180 T N 2.537 117.215 114.554 0.206 0.000 2.780 180 T HA 0.371 4.722 4.350 0.001 0.000 0.294 180 T C -1.438 173.314 174.700 0.086 0.000 0.949 180 T CA -0.903 61.301 62.100 0.174 0.000 1.074 180 T CB 1.954 71.008 68.868 0.310 0.000 0.910 180 T HN 0.027 nan 8.240 nan 0.000 0.501 181 P HA -0.207 nan 4.420 nan 0.000 0.219 181 P C 1.333 178.565 177.300 -0.112 0.000 1.158 181 P CA 1.388 64.464 63.100 -0.040 0.000 0.895 181 P CB 0.310 31.983 31.700 -0.045 0.000 0.792 182 E N -1.658 118.373 120.200 -0.282 0.000 2.028 182 E HA -0.091 4.259 4.350 0.001 0.000 0.191 182 E C 0.629 177.006 176.600 -0.373 0.000 0.988 182 E CA 0.851 56.937 56.400 -0.522 0.000 0.799 182 E CB -0.336 28.647 29.700 -1.194 0.000 0.755 182 E HN 0.299 nan 8.360 nan 0.000 0.447 183 F N 1.092 121.116 119.950 0.123 0.000 2.894 183 F HA 0.194 4.722 4.527 0.001 0.000 0.310 183 F C -0.166 175.750 175.800 0.193 0.000 1.204 183 F CA -0.786 57.314 58.000 0.165 0.000 1.290 183 F CB 0.209 39.269 39.000 0.099 0.000 1.317 183 F HN -0.212 nan 8.300 nan 0.000 0.545 184 V N -1.405 118.654 119.914 0.242 0.000 2.735 184 V HA 0.920 5.041 4.120 0.001 0.000 0.310 184 V C 0.116 175.974 176.094 -0.393 0.000 1.061 184 V CA -1.613 60.708 62.300 0.036 0.000 0.913 184 V CB 1.104 32.916 31.823 -0.018 0.000 1.005 184 V HN 0.239 nan 8.190 nan 0.000 0.428 185 A N 4.172 126.614 122.820 -0.631 0.000 2.386 185 A HA 0.682 5.003 4.320 0.001 0.000 0.248 185 A C -1.427 175.598 177.584 -0.932 0.000 1.082 185 A CA -1.243 50.011 52.037 -1.305 0.000 0.789 185 A CB 0.168 18.770 19.000 -0.663 0.000 1.025 185 A HN 0.785 nan 8.150 nan 0.000 0.490 186 P HA -0.169 nan 4.420 nan 0.000 0.220 186 P C 1.182 178.255 177.300 -0.378 0.000 1.148 186 P CA 1.555 64.291 63.100 -0.607 0.000 0.803 186 P CB 0.070 31.429 31.700 -0.568 0.000 0.782 187 E N -0.575 119.408 120.200 -0.361 0.000 2.204 187 E HA -0.147 4.204 4.350 0.001 0.000 0.195 187 E C 1.697 178.167 176.600 -0.216 0.000 0.990 187 E CA 0.901 57.160 56.400 -0.235 0.000 0.821 187 E CB -0.752 28.835 29.700 -0.188 0.000 0.750 187 E HN 0.147 nan 8.360 nan 0.000 0.477 188 I N 1.414 121.839 120.570 -0.242 0.000 2.500 188 I HA -0.130 4.041 4.170 0.001 0.000 0.252 188 I C 2.350 178.390 176.117 -0.127 0.000 1.142 188 I CA 0.481 61.673 61.300 -0.180 0.000 1.451 188 I CB -0.206 37.696 38.000 -0.163 0.000 1.093 188 I HN 0.049 nan 8.210 nan 0.000 0.430 189 V N 1.222 121.037 119.914 -0.164 0.000 2.270 189 V HA -0.183 3.937 4.120 0.001 0.000 0.245 189 V C 0.765 176.817 176.094 -0.070 0.000 1.043 189 V CA 1.117 63.346 62.300 -0.117 0.000 1.014 189 V CB -0.883 30.845 31.823 -0.159 0.000 0.645 189 V HN 0.407 nan 8.190 nan 0.000 0.447 190 N N -0.851 117.798 118.700 -0.086 0.000 2.467 190 N HA 0.131 4.872 4.740 0.001 0.000 0.262 190 N C -0.478 175.033 175.510 0.000 0.000 1.234 190 N CA -0.324 52.704 53.050 -0.037 0.000 0.952 190 N CB 0.025 38.477 38.487 -0.057 0.000 1.158 190 N HN 0.286 nan 8.380 nan 0.000 0.463 191 Y N 0.851 121.091 120.300 -0.100 0.000 2.724 191 Y HA 0.114 4.665 4.550 0.001 0.000 0.354 191 Y C -0.220 175.616 175.900 -0.107 0.000 1.270 191 Y CA 0.084 58.118 58.100 -0.109 0.000 1.902 191 Y CB -0.699 37.701 38.460 -0.099 0.000 1.981 191 Y HN 0.426 nan 8.280 nan 0.000 0.428 192 E N 3.684 123.753 120.200 -0.217 0.000 2.235 192 E HA 0.351 4.702 4.350 0.001 0.000 0.265 192 E C -2.456 173.993 176.600 -0.252 0.000 0.940 192 E CA -2.574 53.713 56.400 -0.188 0.000 0.819 192 E CB 1.289 30.913 29.700 -0.126 0.000 1.206 192 E HN 0.201 nan 8.360 nan 0.000 0.409 193 P HA 0.033 nan 4.420 nan 0.000 0.267 193 P C -0.788 176.448 177.300 -0.107 0.000 1.200 193 P CA 0.451 63.462 63.100 -0.148 0.000 0.772 193 P CB 0.625 32.278 31.700 -0.079 0.000 0.855 194 L N 1.086 122.277 121.223 -0.053 0.000 2.323 194 L HA 0.887 5.227 4.340 0.001 0.000 0.265 194 L C 0.914 177.868 176.870 0.140 0.000 1.012 194 L CA -0.531 54.328 54.840 0.032 0.000 0.820 194 L CB 2.218 44.280 42.059 0.006 0.000 1.334 194 L HN 0.550 nan 8.230 nan 0.000 0.427 195 G N -0.171 108.729 108.800 0.167 0.000 2.753 195 G HA2 0.388 4.348 3.960 0.001 0.000 0.303 195 G HA3 0.388 4.348 3.960 0.001 0.000 0.303 195 G C 0.026 174.945 174.900 0.031 0.000 1.242 195 G CA -0.731 44.436 45.100 0.112 0.000 0.810 195 G HN 0.438 nan 8.290 nan 0.000 0.515 196 L N 0.158 121.329 121.223 -0.086 0.000 2.291 196 L HA 0.056 4.396 4.340 0.001 0.000 0.214 196 L C 2.561 179.431 176.870 -0.001 0.000 1.120 196 L CA 1.016 55.721 54.840 -0.225 0.000 0.799 196 L CB -0.275 41.577 42.059 -0.345 0.000 0.925 196 L HN 0.529 nan 8.230 nan 0.000 0.446 197 E N 0.809 121.034 120.200 0.042 0.000 2.160 197 E HA -0.220 4.130 4.350 0.001 0.000 0.195 197 E C 2.340 178.998 176.600 0.096 0.000 0.991 197 E CA 1.287 57.735 56.400 0.080 0.000 0.810 197 E CB -0.333 29.401 29.700 0.056 0.000 0.742 197 E HN 0.480 nan 8.360 nan 0.000 0.466 198 A N 1.405 124.268 122.820 0.073 0.000 1.908 198 A HA -0.274 4.047 4.320 0.001 0.000 0.218 198 A C 1.629 179.287 177.584 0.123 0.000 1.181 198 A CA 2.024 54.113 52.037 0.087 0.000 0.627 198 A CB -0.638 18.451 19.000 0.149 0.000 0.818 198 A HN 0.137 nan 8.150 nan 0.000 0.445 199 D N -0.407 120.029 120.400 0.059 0.000 2.104 199 D HA -0.169 4.471 4.640 0.001 0.000 0.194 199 D C 1.995 178.367 176.300 0.119 0.000 0.994 199 D CA 1.453 55.494 54.000 0.069 0.000 0.830 199 D CB -0.304 40.555 40.800 0.099 0.000 0.959 199 D HN 0.292 nan 8.370 nan 0.000 0.452 200 M N -0.586 119.093 119.600 0.132 0.000 2.159 200 M HA -0.140 4.340 4.480 0.001 0.000 0.263 200 M C 2.117 178.470 176.300 0.088 0.000 1.063 200 M CA 0.893 56.241 55.300 0.080 0.000 1.110 200 M CB -1.305 31.334 32.600 0.066 0.000 1.374 200 M HN 0.366 nan 8.290 nan 0.000 0.411 201 W N 1.835 123.116 121.300 -0.031 0.000 2.315 201 W HA -0.255 4.406 4.660 0.001 0.000 0.323 201 W C 2.142 178.661 176.519 0.001 0.000 1.233 201 W CA 2.319 59.639 57.345 -0.041 0.000 1.267 201 W CB -0.667 28.758 29.460 -0.058 0.000 1.160 201 W HN 0.257 nan 8.180 nan 0.000 0.474 202 S N 1.299 117.167 115.700 0.280 0.000 2.372 202 S HA -0.261 4.210 4.470 0.001 0.000 0.227 202 S C 1.793 176.440 174.600 0.078 0.000 1.044 202 S CA 2.016 60.339 58.200 0.205 0.000 1.050 202 S CB -0.806 62.492 63.200 0.164 0.000 0.901 202 S HN 0.188 nan 8.310 nan 0.000 0.447 203 I N 2.006 122.604 120.570 0.047 0.000 2.145 203 I HA -0.197 3.974 4.170 0.001 0.000 0.244 203 I C 2.754 178.899 176.117 0.046 0.000 1.075 203 I CA 1.843 63.178 61.300 0.057 0.000 1.332 203 I CB -2.249 35.781 38.000 0.050 0.000 1.033 203 I HN 0.402 nan 8.210 nan 0.000 0.410 204 G N 0.649 109.390 108.800 -0.098 0.000 2.442 204 G HA2 -0.137 3.823 3.960 0.001 0.000 0.219 204 G HA3 -0.137 3.823 3.960 0.001 0.000 0.219 204 G C 1.825 176.687 174.900 -0.063 0.000 1.141 204 G CA 1.049 46.049 45.100 -0.168 0.000 0.763 204 G HN 0.324 nan 8.290 nan 0.000 0.554 205 V N 1.575 121.440 119.914 -0.082 0.000 2.379 205 V HA -0.100 4.021 4.120 0.001 0.000 0.245 205 V C 2.775 179.047 176.094 0.296 0.000 1.044 205 V CA 0.921 63.269 62.300 0.079 0.000 1.036 205 V CB -0.345 31.578 31.823 0.166 0.000 0.664 205 V HN 0.262 nan 8.190 nan 0.000 0.453 206 I N 0.723 121.460 120.570 0.277 0.000 2.179 206 I HA -0.209 3.962 4.170 0.001 0.000 0.242 206 I C 2.570 178.941 176.117 0.424 0.000 1.088 206 I CA 2.015 63.520 61.300 0.342 0.000 1.357 206 I CB -1.823 36.310 38.000 0.223 0.000 1.051 206 I HN 0.339 nan 8.210 nan 0.000 0.409 207 T N 0.451 115.208 114.554 0.338 0.000 2.684 207 T HA -0.255 4.096 4.350 0.001 0.000 0.267 207 T C 1.906 176.805 174.700 0.332 0.000 1.036 207 T CA 1.566 63.868 62.100 0.338 0.000 1.148 207 T CB -0.695 68.386 68.868 0.355 0.000 0.863 207 T HN 0.267 nan 8.240 nan 0.000 0.436 208 Y N 1.530 121.953 120.300 0.205 0.000 2.114 208 Y HA -0.168 4.382 4.550 0.001 0.000 0.282 208 Y C 2.067 178.131 175.900 0.273 0.000 1.165 208 Y CA 1.192 59.432 58.100 0.233 0.000 1.148 208 Y CB -0.446 38.071 38.460 0.094 0.000 0.972 208 Y HN 0.183 nan 8.280 nan 0.000 0.504 209 I N -0.785 120.103 120.570 0.530 0.000 2.353 209 I HA -0.257 3.914 4.170 0.001 0.000 0.248 209 I C 2.376 178.797 176.117 0.506 0.000 1.119 209 I CA 0.955 62.554 61.300 0.498 0.000 1.417 209 I CB -0.341 38.000 38.000 0.568 0.000 1.078 209 I HN 0.249 nan 8.210 nan 0.000 0.421 210 L N 0.348 121.825 121.223 0.423 0.000 2.083 210 L HA -0.188 4.153 4.340 0.001 0.000 0.209 210 L C 2.313 179.139 176.870 -0.073 0.000 1.083 210 L CA 1.490 56.383 54.840 0.089 0.000 0.752 210 L CB -0.030 42.031 42.059 0.004 0.000 0.899 210 L HN 0.218 nan 8.230 nan 0.000 0.433 211 L N -1.666 119.590 121.223 0.054 0.000 2.270 211 L HA -0.050 4.290 4.340 0.001 0.000 0.210 211 L C 2.267 179.070 176.870 -0.112 0.000 1.104 211 L CA 1.039 55.873 54.840 -0.011 0.000 0.804 211 L CB -0.180 41.931 42.059 0.086 0.000 0.937 211 L HN 0.422 nan 8.230 nan 0.000 0.450 212 S N -2.378 113.252 115.700 -0.117 0.000 3.148 212 S HA 0.390 4.860 4.470 0.001 0.000 0.246 212 S C 1.396 176.021 174.600 0.042 0.000 1.041 212 S CA 0.506 58.551 58.200 -0.258 0.000 0.813 212 S CB 1.326 64.046 63.200 -0.800 0.000 0.813 212 S HN 0.300 nan 8.310 nan 0.000 0.546 213 G N 1.490 110.378 108.800 0.146 0.000 2.481 213 G HA2 0.116 4.076 3.960 0.001 0.000 0.200 213 G HA3 0.116 4.076 3.960 0.001 0.000 0.200 213 G C 0.211 175.129 174.900 0.031 0.000 1.012 213 G CA -0.098 45.095 45.100 0.154 0.000 0.676 213 G HN 1.285 nan 8.290 nan 0.000 0.488 214 A N 0.660 123.408 122.820 -0.121 0.000 2.331 214 A HA 0.780 5.101 4.320 0.001 0.000 0.283 214 A C 0.612 178.248 177.584 0.087 0.000 1.142 214 A CA 0.949 52.885 52.037 -0.167 0.000 0.812 214 A CB 1.005 19.639 19.000 -0.610 0.000 1.074 214 A HN 1.368 nan 8.150 nan 0.000 0.497 215 S N 2.112 117.830 115.700 0.030 0.000 2.565 215 S HA 0.416 4.886 4.470 0.001 0.000 0.276 215 S C -1.161 173.313 174.600 -0.209 0.000 1.326 215 S CA -1.228 56.971 58.200 -0.001 0.000 1.045 215 S CB 0.596 63.766 63.200 -0.051 0.000 0.918 215 S HN 0.585 nan 8.310 nan 0.000 0.505 216 P HA 0.098 nan 4.420 nan 0.000 0.229 216 P C 0.263 176.977 177.300 -0.977 0.000 1.160 216 P CA 0.919 63.303 63.100 -1.194 0.000 0.777 216 P CB 0.034 30.534 31.700 -1.999 0.000 0.814 217 F N -1.583 118.225 119.950 -0.236 0.000 2.789 217 F HA 0.287 4.814 4.527 0.001 0.000 0.320 217 F C 1.146 176.890 175.800 -0.094 0.000 1.079 217 F CA -0.528 57.397 58.000 -0.125 0.000 1.205 217 F CB -0.189 38.765 39.000 -0.077 0.000 1.046 217 F HN -0.251 nan 8.300 nan 0.000 0.586 218 L N 0.752 121.991 121.223 0.026 0.000 2.410 218 L HA 0.467 4.808 4.340 0.001 0.000 0.273 218 L C 0.918 177.784 176.870 -0.008 0.000 1.144 218 L CA 0.235 55.070 54.840 -0.008 0.000 0.863 218 L CB 0.709 42.736 42.059 -0.052 0.000 1.140 218 L HN 0.243 nan 8.230 nan 0.000 0.463 219 G N 2.821 111.624 108.800 0.005 0.000 2.606 219 G HA2 0.103 4.064 3.960 0.001 0.000 0.213 219 G HA3 0.103 4.064 3.960 0.001 0.000 0.213 219 G C 0.255 175.157 174.900 0.003 0.000 2.020 219 G CA 0.555 45.659 45.100 0.007 0.000 0.814 219 G HN 0.655 nan 8.290 nan 0.000 0.685 220 D N -0.869 119.534 120.400 0.005 0.000 2.871 220 D HA 0.126 4.766 4.640 0.001 0.000 0.291 220 D C 1.055 177.355 176.300 -0.000 0.000 1.150 220 D CA 1.044 55.045 54.000 0.003 0.000 0.999 220 D CB 0.356 41.160 40.800 0.007 0.000 1.452 220 D HN 0.437 nan 8.370 nan 0.000 0.465 221 T N -1.027 113.528 114.554 0.001 0.000 2.927 221 T HA 0.308 4.658 4.350 0.001 0.000 0.281 221 T C 0.990 175.688 174.700 -0.004 0.000 0.998 221 T CA -0.604 61.495 62.100 -0.002 0.000 1.019 221 T CB 2.885 71.753 68.868 -0.000 0.000 1.061 221 T HN -0.158 nan 8.240 nan 0.000 0.518 222 K N 0.037 120.433 120.400 -0.007 0.000 2.063 222 K HA -0.206 4.115 4.320 0.001 0.000 0.208 222 K C 2.268 178.863 176.600 -0.009 0.000 1.048 222 K CA 1.248 57.529 56.287 -0.010 0.000 0.928 222 K CB -0.188 32.306 32.500 -0.010 0.000 0.713 222 K HN 0.683 nan 8.250 nan 0.000 0.442 223 Q N 0.908 120.704 119.800 -0.007 0.000 2.045 223 Q HA -0.243 4.098 4.340 0.001 0.000 0.206 223 Q C 1.796 177.795 176.000 -0.001 0.000 0.991 223 Q CA 2.032 57.831 55.803 -0.006 0.000 0.851 223 Q CB -0.050 28.685 28.738 -0.005 0.000 0.911 223 Q HN 0.471 nan 8.270 nan 0.000 0.418 224 E N -0.936 119.267 120.200 0.005 0.000 2.051 224 E HA -0.140 4.210 4.350 0.001 0.000 0.192 224 E C 2.032 178.647 176.600 0.025 0.000 0.991 224 E CA 1.643 58.052 56.400 0.015 0.000 0.799 224 E CB -0.046 29.664 29.700 0.016 0.000 0.748 224 E HN 0.363 nan 8.360 nan 0.000 0.449 225 T N 1.540 116.105 114.554 0.018 0.000 2.720 225 T HA -0.154 4.196 4.350 0.001 0.000 0.268 225 T C 1.934 176.644 174.700 0.017 0.000 1.037 225 T CA 0.935 63.052 62.100 0.028 0.000 1.144 225 T CB -0.175 68.694 68.868 0.001 0.000 0.864 225 T HN 0.072 nan 8.240 nan 0.000 0.444 226 L N 0.465 121.682 121.223 -0.010 0.000 2.109 226 L HA 0.027 4.367 4.340 0.001 0.000 0.207 226 L C 2.948 179.799 176.870 -0.032 0.000 1.086 226 L CA 1.012 55.830 54.840 -0.037 0.000 0.760 226 L CB -0.521 41.517 42.059 -0.036 0.000 0.910 226 L HN 0.224 nan 8.230 nan 0.000 0.437 227 A N -0.057 122.760 122.820 -0.004 0.000 1.969 227 A HA -0.169 4.152 4.320 0.001 0.000 0.218 227 A C 1.993 179.599 177.584 0.037 0.000 1.169 227 A CA 1.564 53.605 52.037 0.007 0.000 0.635 227 A CB -0.463 18.546 19.000 0.014 0.000 0.810 227 A HN 0.390 nan 8.150 nan 0.000 0.445 228 N N 0.242 118.986 118.700 0.074 0.000 2.188 228 N HA -0.063 4.678 4.740 0.001 0.000 0.184 228 N C 1.525 177.158 175.510 0.205 0.000 1.018 228 N CA 1.361 54.514 53.050 0.172 0.000 0.858 228 N CB -0.397 38.230 38.487 0.234 0.000 0.989 228 N HN 0.565 nan 8.380 nan 0.000 0.426 229 I N 0.261 120.838 120.570 0.012 0.000 2.202 229 I HA -0.203 3.967 4.170 0.001 0.000 0.242 229 I C 1.692 177.699 176.117 -0.184 0.000 1.091 229 I CA 1.076 62.217 61.300 -0.265 0.000 1.368 229 I CB -0.406 37.369 38.000 -0.374 0.000 1.058 229 I HN 0.109 nan 8.210 nan 0.000 0.410 230 T N 0.641 115.125 114.554 -0.118 0.000 2.904 230 T HA -0.042 4.309 4.350 0.001 0.000 0.267 230 T C 1.905 176.594 174.700 -0.018 0.000 1.059 230 T CA 1.241 63.284 62.100 -0.095 0.000 1.137 230 T CB -0.181 68.642 68.868 -0.076 0.000 0.879 230 T HN 0.438 nan 8.240 nan 0.000 0.467 231 A N 0.922 123.763 122.820 0.035 0.000 2.119 231 A HA 0.343 4.664 4.320 0.001 0.000 0.216 231 A C 1.060 178.732 177.584 0.147 0.000 1.152 231 A CA 0.068 52.152 52.037 0.078 0.000 0.708 231 A CB -0.373 18.675 19.000 0.080 0.000 0.805 231 A HN 0.433 nan 8.150 nan 0.000 0.460 232 V N 0.326 120.371 119.914 0.218 0.000 5.981 232 V HA -0.186 3.935 4.120 0.001 0.000 0.233 232 V C -0.085 176.280 176.094 0.452 0.000 0.653 232 V CA 0.857 63.403 62.300 0.409 0.000 0.677 232 V CB -2.859 29.163 31.823 0.332 0.000 0.632 232 V HN 0.468 nan 8.190 nan 0.000 0.464 233 S N 3.700 119.680 115.700 0.466 0.000 2.566 233 S HA 0.810 5.280 4.470 0.001 0.000 0.324 233 S C -0.636 174.023 174.600 0.098 0.000 1.081 233 S CA -0.591 57.755 58.200 0.243 0.000 1.105 233 S CB 1.404 64.689 63.200 0.142 0.000 0.981 233 S HN 1.095 nan 8.310 nan 0.000 0.464 234 Y N -0.646 119.490 120.300 -0.274 0.000 2.362 234 Y HA 0.721 5.271 4.550 0.001 0.000 0.326 234 Y C -1.660 174.012 175.900 -0.380 0.000 1.083 234 Y CA -1.677 56.097 58.100 -0.544 0.000 1.073 234 Y CB 0.449 38.335 38.460 -0.956 0.000 1.211 234 Y HN 0.268 nan 8.280 nan 0.000 0.433 235 D N 4.070 124.276 120.400 -0.323 0.000 2.256 235 D HA 0.339 4.980 4.640 0.001 0.000 0.240 235 D C -1.205 174.980 176.300 -0.193 0.000 1.062 235 D CA -0.231 53.634 54.000 -0.226 0.000 0.832 235 D CB 0.963 41.731 40.800 -0.053 0.000 1.135 235 D HN 0.467 nan 8.370 nan 0.000 0.484 236 F N 1.749 121.617 119.950 -0.138 0.000 2.566 236 F HA 0.160 4.687 4.527 0.001 0.000 0.349 236 F C 0.747 176.596 175.800 0.081 0.000 1.245 236 F CA -0.469 57.381 58.000 -0.250 0.000 1.169 236 F CB -0.130 38.587 39.000 -0.472 0.000 1.470 236 F HN 0.105 nan 8.300 nan 0.000 0.634 237 D N 2.127 122.808 120.400 0.467 0.000 2.424 237 D HA 0.017 4.657 4.640 0.001 0.000 0.244 237 D C 1.266 177.802 176.300 0.392 0.000 1.134 237 D CA 0.143 54.389 54.000 0.409 0.000 0.881 237 D CB 0.824 41.927 40.800 0.504 0.000 1.191 237 D HN 0.383 nan 8.370 nan 0.000 0.445 238 E N 1.628 121.943 120.200 0.193 0.000 2.409 238 E HA -0.164 4.186 4.350 0.001 0.000 0.198 238 E C 1.254 177.859 176.600 0.007 0.000 1.024 238 E CA 0.393 56.863 56.400 0.117 0.000 0.861 238 E CB 0.204 29.938 29.700 0.058 0.000 0.788 238 E HN 0.623 nan 8.360 nan 0.000 0.521 239 E N -0.679 119.448 120.200 -0.122 0.000 2.208 239 E HA -0.108 4.243 4.350 0.001 0.000 0.193 239 E C 0.940 177.182 176.600 -0.595 0.000 0.988 239 E CA 0.685 56.822 56.400 -0.439 0.000 0.828 239 E CB 0.144 29.405 29.700 -0.733 0.000 0.763 239 E HN 0.206 nan 8.360 nan 0.000 0.478 240 F N -2.028 117.919 119.950 -0.006 0.000 2.680 240 F HA 0.206 4.734 4.527 0.001 0.000 0.290 240 F C 0.801 176.370 175.800 -0.386 0.000 1.114 240 F CA -0.221 57.648 58.000 -0.218 0.000 1.333 240 F CB 0.534 39.326 39.000 -0.347 0.000 1.091 240 F HN -0.101 nan 8.300 nan 0.000 0.606 241 F N 0.136 120.190 119.950 0.173 0.000 2.855 241 F HA 0.179 4.706 4.527 0.001 0.000 0.317 241 F C 1.944 177.773 175.800 0.048 0.000 1.169 241 F CA -0.362 57.701 58.000 0.106 0.000 1.299 241 F CB -0.220 38.871 39.000 0.153 0.000 0.962 241 F HN -0.095 nan 8.300 nan 0.000 0.506 242 S N 0.195 115.972 115.700 0.129 0.000 2.382 242 S HA -0.212 4.259 4.470 0.001 0.000 0.228 242 S C 1.252 175.888 174.600 0.061 0.000 1.027 242 S CA 1.085 59.328 58.200 0.072 0.000 0.991 242 S CB -0.367 62.844 63.200 0.020 0.000 0.823 242 S HN 0.615 nan 8.310 nan 0.000 0.469 243 Q N 0.848 120.682 119.800 0.057 0.000 2.324 243 Q HA 0.390 4.730 4.340 0.001 0.000 0.373 243 Q C -1.029 175.010 176.000 0.065 0.000 0.909 243 Q CA -0.431 55.399 55.803 0.046 0.000 1.135 243 Q CB 0.340 29.093 28.738 0.025 0.000 1.313 243 Q HN 0.220 nan 8.270 nan 0.000 0.417 244 T N 1.223 115.835 114.554 0.097 0.000 2.856 244 T HA 0.381 4.731 4.350 0.001 0.000 0.283 244 T C 0.130 174.866 174.700 0.060 0.000 1.008 244 T CA -0.483 61.685 62.100 0.113 0.000 0.997 244 T CB 1.772 70.774 68.868 0.223 0.000 0.992 244 T HN 0.461 nan 8.240 nan 0.000 0.454 245 S N 1.823 117.558 115.700 0.059 0.000 2.589 245 S HA 0.151 4.621 4.470 0.001 0.000 0.265 245 S C 0.919 175.487 174.600 -0.053 0.000 1.342 245 S CA -0.515 57.707 58.200 0.036 0.000 1.005 245 S CB 0.603 63.877 63.200 0.124 0.000 0.909 245 S HN 0.620 nan 8.310 nan 0.000 0.555 246 E N 0.526 120.699 120.200 -0.044 0.000 2.427 246 E HA 0.093 4.444 4.350 0.001 0.000 0.196 246 E C 1.535 178.095 176.600 -0.066 0.000 1.028 246 E CA 0.397 56.742 56.400 -0.090 0.000 0.864 246 E CB -0.298 29.367 29.700 -0.058 0.000 0.813 246 E HN 0.656 nan 8.360 nan 0.000 0.514 247 L N -0.175 121.049 121.223 0.001 0.000 2.416 247 L HA 0.107 4.447 4.340 0.001 0.000 0.216 247 L C 2.283 179.084 176.870 -0.115 0.000 1.098 247 L CA 0.505 55.395 54.840 0.085 0.000 0.840 247 L CB -0.144 42.062 42.059 0.246 0.000 0.981 247 L HN 0.009 nan 8.230 nan 0.000 0.462 248 A N 0.425 122.969 122.820 -0.460 0.000 1.897 248 A HA -0.160 4.160 4.320 0.001 0.000 0.215 248 A C 2.254 179.529 177.584 -0.516 0.000 1.181 248 A CA 1.256 52.642 52.037 -1.084 0.000 0.620 248 A CB -0.184 18.335 19.000 -0.802 0.000 0.821 248 A HN 0.237 nan 8.150 nan 0.000 0.443 249 K N -0.473 119.704 120.400 -0.371 0.000 2.097 249 K HA -0.187 4.133 4.320 0.001 0.000 0.206 249 K C 1.707 178.164 176.600 -0.238 0.000 1.049 249 K CA 1.659 57.667 56.287 -0.465 0.000 0.933 249 K CB -0.212 31.804 32.500 -0.808 0.000 0.717 249 K HN 0.578 nan 8.250 nan 0.000 0.442 250 D N -0.023 120.302 120.400 -0.125 0.000 2.183 250 D HA -0.135 4.505 4.640 0.001 0.000 0.203 250 D C 1.594 177.935 176.300 0.068 0.000 0.969 250 D CA 0.553 54.570 54.000 0.028 0.000 0.842 250 D CB 0.037 40.911 40.800 0.124 0.000 0.957 250 D HN 0.161 nan 8.370 nan 0.000 0.484 251 F N 0.474 120.305 119.950 -0.199 0.000 2.075 251 F HA -0.072 4.455 4.527 0.001 0.000 0.297 251 F C 1.907 177.556 175.800 -0.251 0.000 1.113 251 F CA 1.281 58.998 58.000 -0.472 0.000 1.218 251 F CB -0.087 38.627 39.000 -0.477 0.000 0.984 251 F HN -0.046 nan 8.300 nan 0.000 0.472 252 I N 0.249 120.716 120.570 -0.172 0.000 2.226 252 I HA -0.274 3.897 4.170 0.001 0.000 0.245 252 I C 2.613 178.691 176.117 -0.065 0.000 1.100 252 I CA 1.351 62.575 61.300 -0.127 0.000 1.374 252 I CB -0.492 37.600 38.000 0.154 0.000 1.057 252 I HN 0.104 nan 8.210 nan 0.000 0.413 253 R N 1.288 121.844 120.500 0.093 0.000 2.120 253 R HA -0.167 4.174 4.340 0.001 0.000 0.234 253 R C 1.978 178.318 176.300 0.067 0.000 1.123 253 R CA 1.454 57.673 56.100 0.199 0.000 0.975 253 R CB 0.038 30.454 30.300 0.193 0.000 0.866 253 R HN 0.272 nan 8.270 nan 0.000 0.446 254 K N -0.229 120.151 120.400 -0.033 0.000 2.400 254 K HA 0.056 4.376 4.320 0.001 0.000 0.194 254 K C 1.750 178.284 176.600 -0.109 0.000 1.033 254 K CA 0.269 56.535 56.287 -0.035 0.000 1.021 254 K CB 0.304 32.806 32.500 0.003 0.000 0.808 254 K HN 0.206 nan 8.250 nan 0.000 0.505 255 L N 0.494 121.575 121.223 -0.237 0.000 2.162 255 L HA 0.030 4.370 4.340 0.001 0.000 0.205 255 L C 0.700 177.455 176.870 -0.192 0.000 1.086 255 L CA 0.548 55.234 54.840 -0.256 0.000 0.778 255 L CB 0.189 41.991 42.059 -0.429 0.000 0.928 255 L HN 0.086 nan 8.230 nan 0.000 0.446 256 L N 1.358 122.409 121.223 -0.286 0.000 2.449 256 L HA 0.264 4.605 4.340 0.001 0.000 0.255 256 L C -0.832 176.037 176.870 -0.002 0.000 1.167 256 L CA -0.393 54.184 54.840 -0.439 0.000 1.090 256 L CB 0.277 41.797 42.059 -0.898 0.000 1.385 256 L HN -0.125 nan 8.230 nan 0.000 0.411 257 V N 1.167 121.209 119.914 0.213 0.000 2.581 257 V HA 0.196 4.316 4.120 0.001 0.000 0.303 257 V C 1.127 177.372 176.094 0.251 0.000 1.041 257 V CA -0.801 61.626 62.300 0.212 0.000 0.907 257 V CB 2.405 34.306 31.823 0.130 0.000 0.994 257 V HN 0.532 nan 8.190 nan 0.000 0.442 258 K N 2.045 122.549 120.400 0.173 0.000 2.026 258 K HA -0.073 4.247 4.320 0.001 0.000 0.208 258 K C 0.848 177.462 176.600 0.024 0.000 1.048 258 K CA 1.339 57.675 56.287 0.080 0.000 0.929 258 K CB 0.186 32.727 32.500 0.069 0.000 0.713 258 K HN 0.808 nan 8.250 nan 0.000 0.439 259 E N -0.835 119.392 120.200 0.045 0.000 2.421 259 E HA -0.031 4.320 4.350 0.001 0.000 0.253 259 E C 1.041 177.657 176.600 0.027 0.000 1.277 259 E CA 0.480 56.894 56.400 0.025 0.000 0.968 259 E CB 0.978 30.698 29.700 0.033 0.000 1.040 259 E HN 0.375 nan 8.360 nan 0.000 0.512 260 T N -2.242 112.321 114.554 0.016 0.000 3.018 260 T HA 0.091 4.442 4.350 0.001 0.000 0.246 260 T C 1.628 176.348 174.700 0.033 0.000 1.026 260 T CA -0.131 61.983 62.100 0.022 0.000 1.081 260 T CB 0.105 68.975 68.868 0.005 0.000 0.970 260 T HN 0.225 nan 8.240 nan 0.000 0.475 261 R N 1.320 121.838 120.500 0.029 0.000 2.073 261 R HA 0.126 4.466 4.340 0.001 0.000 0.234 261 R C 2.505 178.829 176.300 0.040 0.000 1.134 261 R CA 1.290 57.410 56.100 0.032 0.000 0.952 261 R CB -0.204 30.112 30.300 0.027 0.000 0.850 261 R HN 0.299 nan 8.270 nan 0.000 0.433 262 K N 0.851 121.277 120.400 0.044 0.000 2.418 262 K HA -0.010 4.310 4.320 0.001 0.000 0.195 262 K C 0.585 177.219 176.600 0.056 0.000 1.035 262 K CA -0.015 56.302 56.287 0.050 0.000 1.003 262 K CB 0.235 32.767 32.500 0.053 0.000 0.793 262 K HN -0.049 nan 8.250 nan 0.000 0.494 263 R N 1.438 121.974 120.500 0.060 0.000 2.438 263 R HA 0.058 4.398 4.340 0.001 0.000 0.287 263 R C -0.612 175.717 176.300 0.049 0.000 1.077 263 R CA -0.546 55.592 56.100 0.063 0.000 1.034 263 R CB 0.424 30.777 30.300 0.090 0.000 0.993 263 R HN -0.058 nan 8.270 nan 0.000 0.459 264 L N 3.332 124.571 121.223 0.027 0.000 2.485 264 L HA 0.010 4.351 4.340 0.001 0.000 0.275 264 L C 0.852 177.744 176.870 0.038 0.000 1.207 264 L CA 0.841 55.697 54.840 0.027 0.000 0.855 264 L CB 0.825 42.877 42.059 -0.013 0.000 1.114 264 L HN 0.780 nan 8.230 nan 0.000 0.485 265 T N -0.109 114.476 114.554 0.052 0.000 2.816 265 T HA 0.239 4.590 4.350 0.001 0.000 0.282 265 T C 1.246 175.965 174.700 0.032 0.000 0.993 265 T CA -0.578 61.556 62.100 0.058 0.000 0.994 265 T CB 0.672 69.580 68.868 0.067 0.000 1.025 265 T HN 0.443 nan 8.240 nan 0.000 0.529 266 I N 0.766 121.329 120.570 -0.012 0.000 2.286 266 I HA -0.087 4.084 4.170 0.001 0.000 0.248 266 I C 2.447 178.567 176.117 0.005 0.000 1.115 266 I CA 1.554 62.809 61.300 -0.076 0.000 1.392 266 I CB -0.647 37.175 38.000 -0.297 0.000 1.065 266 I HN 0.683 nan 8.210 nan 0.000 0.418 267 Q N 0.510 120.326 119.800 0.027 0.000 2.084 267 Q HA -0.205 4.135 4.340 0.001 0.000 0.202 267 Q C 2.164 178.212 176.000 0.080 0.000 0.978 267 Q CA 2.028 57.862 55.803 0.051 0.000 0.844 267 Q CB -0.283 28.484 28.738 0.049 0.000 0.898 267 Q HN 0.573 nan 8.270 nan 0.000 0.426 268 E N -0.271 119.982 120.200 0.088 0.000 2.204 268 E HA -0.142 4.209 4.350 0.001 0.000 0.195 268 E C 1.771 178.489 176.600 0.195 0.000 0.990 268 E CA 0.771 57.245 56.400 0.124 0.000 0.821 268 E CB -0.101 29.663 29.700 0.107 0.000 0.750 268 E HN 0.390 nan 8.360 nan 0.000 0.477 269 A N 0.794 123.722 122.820 0.181 0.000 1.929 269 A HA -0.095 4.225 4.320 0.001 0.000 0.216 269 A C 2.098 179.881 177.584 0.333 0.000 1.176 269 A CA 0.813 53.034 52.037 0.307 0.000 0.628 269 A CB -0.356 18.783 19.000 0.232 0.000 0.816 269 A HN 0.122 nan 8.150 nan 0.000 0.444 270 L N -1.451 119.887 121.223 0.191 0.000 2.156 270 L HA 0.009 4.350 4.340 0.001 0.000 0.208 270 L C 2.269 179.214 176.870 0.126 0.000 1.095 270 L CA 0.806 55.725 54.840 0.131 0.000 0.770 270 L CB -0.196 41.911 42.059 0.081 0.000 0.914 270 L HN 0.224 nan 8.230 nan 0.000 0.439 271 R N -1.027 119.558 120.500 0.142 0.000 2.449 271 R HA 0.047 4.388 4.340 0.001 0.000 0.262 271 R C 0.125 176.519 176.300 0.156 0.000 1.006 271 R CA -0.140 56.029 56.100 0.115 0.000 1.104 271 R CB -0.211 30.141 30.300 0.086 0.000 1.206 271 R HN 0.226 nan 8.270 nan 0.000 0.538 272 H N 0.156 119.309 119.070 0.138 0.000 2.473 272 H HA 0.138 4.694 4.556 0.001 0.000 0.327 272 H C -1.862 173.546 175.328 0.133 0.000 1.105 272 H CA -2.202 53.959 56.048 0.187 0.000 1.280 272 H CB 2.067 32.049 29.762 0.367 0.000 1.450 272 H HN -0.146 nan 8.280 nan 0.000 0.492 273 P HA -0.217 nan 4.420 nan 0.000 0.217 273 P C 1.356 178.731 177.300 0.124 0.000 1.162 273 P CA 1.480 64.554 63.100 -0.043 0.000 0.901 273 P CB -0.179 31.444 31.700 -0.128 0.000 0.793 274 W N -0.279 121.107 121.300 0.143 0.000 2.374 274 W HA -0.148 4.513 4.660 0.001 0.000 0.288 274 W C 1.804 178.252 176.519 -0.119 0.000 1.218 274 W CA 1.284 58.647 57.345 0.030 0.000 1.245 274 W CB -0.432 29.048 29.460 0.032 0.000 1.126 274 W HN -0.177 nan 8.180 nan 0.000 0.545 275 I N -1.082 119.446 120.570 -0.070 0.000 2.385 275 I HA -0.004 4.166 4.170 0.001 0.000 0.244 275 I C 0.514 176.536 176.117 -0.158 0.000 1.089 275 I CA 1.214 62.376 61.300 -0.230 0.000 1.410 275 I CB -1.480 36.459 38.000 -0.102 0.000 1.117 275 I HN -0.316 nan 8.210 nan 0.000 0.429 276 T N 3.685 118.209 114.554 -0.050 0.000 2.934 276 T HA 0.415 4.766 4.350 0.001 0.000 0.328 276 T C -2.442 172.238 174.700 -0.033 0.000 1.068 276 T CA -1.086 60.984 62.100 -0.049 0.000 1.018 276 T CB 2.036 70.894 68.868 -0.017 0.000 1.009 276 T HN -0.069 nan 8.240 nan 0.000 0.471 277 P HA 0.374 nan 4.420 nan 0.000 0.277 277 P C 0.497 177.778 177.300 -0.032 0.000 1.271 277 P CA -0.578 62.498 63.100 -0.039 0.000 0.795 277 P CB 0.932 32.602 31.700 -0.049 0.000 1.101 278 V N -1.576 118.323 119.914 -0.026 0.000 2.788 278 V HA 0.112 4.232 4.120 0.001 0.000 0.241 278 V C 0.665 176.747 176.094 -0.021 0.000 1.083 278 V CA 1.275 63.562 62.300 -0.021 0.000 1.103 278 V CB -0.675 31.138 31.823 -0.017 0.000 0.800 278 V HN 0.620 nan 8.190 nan 0.000 0.476 279 D N -1.876 118.512 120.400 -0.020 0.000 2.614 279 D HA 0.189 4.829 4.640 0.001 0.000 0.264 279 D C 0.220 176.508 176.300 -0.020 0.000 1.092 279 D CA -0.706 53.283 54.000 -0.018 0.000 1.071 279 D CB 0.673 41.465 40.800 -0.013 0.000 1.443 279 D HN -0.191 nan 8.370 nan 0.000 0.528 280 N N -0.491 118.198 118.700 -0.018 0.000 2.331 280 N HA -0.140 4.601 4.740 0.001 0.000 0.180 280 N C 1.440 176.943 175.510 -0.013 0.000 1.019 280 N CA 0.600 53.639 53.050 -0.018 0.000 0.881 280 N CB -0.021 38.456 38.487 -0.017 0.000 0.972 280 N HN 0.446 nan 8.380 nan 0.000 0.435 281 Q N 1.327 121.122 119.800 -0.009 0.000 2.124 281 Q HA -0.123 4.218 4.340 0.001 0.000 0.202 281 Q C 1.501 177.502 176.000 0.002 0.000 0.977 281 Q CA 1.429 57.230 55.803 -0.004 0.000 0.850 281 Q CB 0.129 28.865 28.738 -0.003 0.000 0.901 281 Q HN 0.539 nan 8.270 nan 0.000 0.429 282 Q N -1.041 118.759 119.800 0.000 0.000 2.123 282 Q HA 0.049 4.390 4.340 0.001 0.000 0.196 282 Q C 1.912 177.915 176.000 0.005 0.000 0.958 282 Q CA 0.973 56.782 55.803 0.011 0.000 0.841 282 Q CB -0.012 28.730 28.738 0.008 0.000 0.915 282 Q HN 0.352 nan 8.270 nan 0.000 0.455 283 A N 0.694 123.504 122.820 -0.016 0.000 2.121 283 A HA -0.113 4.207 4.320 0.001 0.000 0.218 283 A C 1.902 179.470 177.584 -0.027 0.000 1.154 283 A CA 0.840 52.856 52.037 -0.035 0.000 0.679 283 A CB -0.382 18.591 19.000 -0.045 0.000 0.795 283 A HN 0.373 nan 8.150 nan 0.000 0.458 284 M N -0.647 118.945 119.600 -0.012 0.000 2.236 284 M HA -0.054 4.427 4.480 0.001 0.000 0.266 284 M C 1.743 178.045 176.300 0.004 0.000 1.070 284 M CA 1.371 56.666 55.300 -0.008 0.000 1.137 284 M CB -0.022 32.575 32.600 -0.005 0.000 1.378 284 M HN 0.205 nan 8.290 nan 0.000 0.426 285 V N 0.529 120.453 119.914 0.017 0.000 2.307 285 V HA -0.258 3.863 4.120 0.001 0.000 0.245 285 V C 2.395 178.522 176.094 0.054 0.000 1.045 285 V CA 2.197 64.520 62.300 0.037 0.000 1.024 285 V CB -1.039 30.814 31.823 0.051 0.000 0.651 285 V HN 0.550 nan 8.190 nan 0.000 0.449 286 R N 0.122 120.652 120.500 0.051 0.000 2.105 286 R HA -0.212 4.128 4.340 0.001 0.000 0.239 286 R C 2.468 178.765 176.300 -0.005 0.000 1.135 286 R CA 1.942 58.065 56.100 0.038 0.000 0.967 286 R CB -0.231 30.032 30.300 -0.061 0.000 0.861 286 R HN 0.417 nan 8.270 nan 0.000 0.442 287 R N 0.343 120.831 120.500 -0.020 0.000 2.073 287 R HA -0.052 4.289 4.340 0.001 0.000 0.229 287 R C 1.250 177.546 176.300 -0.008 0.000 1.120 287 R CA 1.608 57.691 56.100 -0.028 0.000 0.967 287 R CB 0.124 30.404 30.300 -0.033 0.000 0.862 287 R HN 0.313 nan 8.270 nan 0.000 0.436 288 E N -0.059 120.144 120.200 0.005 0.000 2.494 288 E HA 0.060 4.410 4.350 0.001 0.000 0.193 288 E C -0.362 176.251 176.600 0.022 0.000 1.074 288 E CA -0.169 56.237 56.400 0.010 0.000 0.867 288 E CB 0.672 30.378 29.700 0.009 0.000 0.924 288 E HN 0.088 nan 8.360 nan 0.000 0.502 289 S N 0.241 115.964 115.700 0.038 0.000 2.651 289 S HA 0.465 4.935 4.470 0.001 0.000 0.291 289 S C -0.243 174.385 174.600 0.047 0.000 1.141 289 S CA -0.837 57.397 58.200 0.057 0.000 1.027 289 S CB 1.669 64.933 63.200 0.106 0.000 1.043 289 S HN 0.091 nan 8.310 nan 0.000 0.530 290 V N -0.417 119.523 119.914 0.043 0.000 3.102 290 V HA 0.755 4.875 4.120 0.001 0.000 0.312 290 V C -0.685 175.420 176.094 0.019 0.000 1.135 290 V CA -0.938 61.375 62.300 0.021 0.000 1.022 290 V CB 1.451 33.275 31.823 0.002 0.000 1.056 290 V HN 0.507 nan 8.190 nan 0.000 0.436 291 V N 1.626 121.529 119.914 -0.018 0.000 2.481 291 V HA 0.311 4.431 4.120 0.001 0.000 0.286 291 V C 0.727 176.782 176.094 -0.064 0.000 1.042 291 V CA -0.378 61.887 62.300 -0.058 0.000 0.928 291 V CB 1.283 33.023 31.823 -0.139 0.000 0.986 291 V HN 1.004 nan 8.190 nan 0.000 0.462 292 N N 4.523 123.188 118.700 -0.058 0.000 2.498 292 N HA 0.029 4.769 4.740 0.001 0.000 0.277 292 N C 0.754 176.278 175.510 0.024 0.000 1.208 292 N CA -0.441 52.597 53.050 -0.021 0.000 1.029 292 N CB 0.375 38.846 38.487 -0.026 0.000 1.403 292 N HN 0.567 nan 8.380 nan 0.000 0.500 293 L N 2.276 123.505 121.223 0.010 0.000 2.291 293 L HA -0.047 4.293 4.340 0.001 0.000 0.214 293 L C 2.046 178.981 176.870 0.108 0.000 1.120 293 L CA 1.133 56.004 54.840 0.052 0.000 0.799 293 L CB -0.602 41.453 42.059 -0.007 0.000 0.925 293 L HN 0.603 nan 8.230 nan 0.000 0.446 294 E N 0.023 120.267 120.200 0.074 0.000 2.023 294 E HA -0.281 4.070 4.350 0.001 0.000 0.196 294 E C 1.784 178.451 176.600 0.111 0.000 1.003 294 E CA 1.717 58.162 56.400 0.075 0.000 0.809 294 E CB 0.048 29.776 29.700 0.045 0.000 0.755 294 E HN 0.421 nan 8.360 nan 0.000 0.449 295 N N 0.078 118.861 118.700 0.139 0.000 2.171 295 N HA -0.151 4.589 4.740 0.001 0.000 0.184 295 N C 1.598 177.211 175.510 0.171 0.000 1.021 295 N CA 0.739 53.897 53.050 0.179 0.000 0.854 295 N CB -0.260 38.396 38.487 0.281 0.000 0.994 295 N HN 0.061 nan 8.380 nan 0.000 0.426 296 F N 1.048 121.023 119.950 0.042 0.000 2.216 296 F HA -0.019 4.508 4.527 0.001 0.000 0.300 296 F C 2.451 178.307 175.800 0.093 0.000 1.085 296 F CA 1.162 59.188 58.000 0.042 0.000 1.326 296 F CB -0.070 38.910 39.000 -0.032 0.000 1.027 296 F HN 0.006 nan 8.300 nan 0.000 0.497 297 R N 0.284 120.902 120.500 0.198 0.000 2.062 297 R HA -0.114 4.226 4.340 0.001 0.000 0.226 297 R C 2.409 178.762 176.300 0.088 0.000 1.125 297 R CA 1.351 57.538 56.100 0.144 0.000 0.966 297 R CB -0.267 30.117 30.300 0.139 0.000 0.861 297 R HN 0.185 nan 8.270 nan 0.000 0.433 298 K N -0.196 120.250 120.400 0.077 0.000 2.097 298 K HA -0.150 4.170 4.320 0.001 0.000 0.206 298 K C 2.033 178.652 176.600 0.031 0.000 1.049 298 K CA 1.303 57.624 56.287 0.056 0.000 0.933 298 K CB 0.220 32.762 32.500 0.070 0.000 0.717 298 K HN 0.141 nan 8.250 nan 0.000 0.442 299 Q N -0.805 119.005 119.800 0.018 0.000 2.096 299 Q HA -0.145 4.196 4.340 0.001 0.000 0.197 299 Q C 1.872 177.856 176.000 -0.026 0.000 0.964 299 Q CA 1.193 56.990 55.803 -0.009 0.000 0.838 299 Q CB -0.333 28.392 28.738 -0.020 0.000 0.906 299 Q HN 0.426 nan 8.270 nan 0.000 0.444 300 Y N 1.126 121.303 120.300 -0.205 0.000 2.352 300 Y HA -0.129 4.421 4.550 0.001 0.000 0.292 300 Y C 2.076 177.926 175.900 -0.085 0.000 1.136 300 Y CA 0.543 58.528 58.100 -0.193 0.000 1.227 300 Y CB 0.002 38.245 38.460 -0.361 0.000 0.991 300 Y HN -0.178 nan 8.280 nan 0.000 0.545 301 V N 0.737 120.605 119.914 -0.077 0.000 2.407 301 V HA -0.303 3.817 4.120 0.001 0.000 0.248 301 V C 2.106 178.111 176.094 -0.149 0.000 1.055 301 V CA 2.245 64.483 62.300 -0.104 0.000 1.049 301 V CB -0.433 31.386 31.823 -0.007 0.000 0.662 301 V HN 0.350 nan 8.190 nan 0.000 0.455 302 R N -0.340 120.093 120.500 -0.113 0.000 2.339 302 R HA 0.050 4.390 4.340 0.001 0.000 0.199 302 R C 1.266 177.495 176.300 -0.119 0.000 1.018 302 R CA 0.303 56.349 56.100 -0.090 0.000 1.036 302 R CB -0.128 30.143 30.300 -0.049 0.000 0.899 302 R HN 0.439 nan 8.270 nan 0.000 0.473 303 R N 0.659 121.035 120.500 -0.206 0.000 3.351 303 R HA 0.223 4.564 4.340 0.001 0.000 0.296 303 R C 0.291 176.456 176.300 -0.224 0.000 1.427 303 R CA -0.050 55.927 56.100 -0.205 0.000 1.257 303 R CB 0.495 30.652 30.300 -0.238 0.000 1.378 303 R HN 0.078 nan 8.270 nan 0.000 0.610 304 R N 0.000 120.401 120.500 -0.166 0.000 2.786 304 R HA 0.000 4.340 4.340 0.001 0.000 0.208 304 R CA 0.000 56.027 56.100 -0.122 0.000 0.921 304 R CB 0.000 30.212 30.300 -0.147 0.000 0.687 304 R HN 0.000 nan 8.270 nan 0.000 0.535