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 2vf6_1_A DATA FIRST_RESID 9 DATA SEQUENCE VYAQEKQDFV QHFSQIVRVL TEXXXXXPEI GDAIARLKEV LEYNAIGGKY DATA SEQUENCE NRGLTVVVAF RELVEPRKQD ADSLQRAWTV GWCVELLQAF FLVADDIMDS DATA SEQUENCE SLTRRGQICW YQKPGVGLDA INDANLLEAC IYRLLKLYCR EQPYYLNLIE DATA SEQUENCE LFLQSSYQTE IGQTLDLLTA PQGNVDLVRF TEKRYKSIVK YKTAFYSFYL DATA SEQUENCE PIAAAMYMAG IDGEKEHANA KKILLEMGEF FQIQDDYLDL FGDPSVTGKI DATA SEQUENCE GTDIQDNKCS WLVVQCLQRA TPEQYQILKE NYGQKEAEKV ARVKALYEEL DATA SEQUENCE DLPAVFLQYE EDSYSHIMAL IEQYAAPLPP AVFLGLARKI YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.165 176.094 0.117 0.000 1.182 9 V CA 0.000 62.371 62.300 0.118 0.000 1.235 9 V CB 0.000 31.892 31.823 0.116 0.000 1.184 10 Y N 1.969 122.265 120.300 -0.006 0.000 2.130 10 Y HA 0.186 4.719 4.550 -0.028 0.000 0.287 10 Y C 2.714 178.617 175.900 0.005 0.000 1.124 10 Y CA 1.953 60.046 58.100 -0.012 0.000 1.118 10 Y CB -0.949 37.504 38.460 -0.011 0.000 0.994 10 Y HN 0.237 nan 8.280 nan 0.000 0.497 11 A N 0.419 123.360 122.820 0.201 0.000 2.032 11 A HA -0.222 4.080 4.320 -0.029 0.000 0.221 11 A C 1.550 179.185 177.584 0.085 0.000 1.165 11 A CA 1.822 53.932 52.037 0.123 0.000 0.645 11 A CB -0.843 18.211 19.000 0.090 0.000 0.807 11 A HN 0.653 nan 8.150 nan 0.000 0.453 12 Q N -1.614 118.231 119.800 0.074 0.000 2.286 12 Q HA 0.412 4.735 4.340 -0.029 0.000 0.281 12 Q C 0.104 176.127 176.000 0.039 0.000 0.897 12 Q CA 0.376 56.209 55.803 0.049 0.000 1.023 12 Q CB 0.206 28.970 28.738 0.043 0.000 1.151 12 Q HN 0.709 nan 8.270 nan 0.000 0.445 13 E N -0.043 120.180 120.200 0.039 0.000 2.626 13 E HA 0.092 4.424 4.350 -0.029 0.000 0.198 13 E C 0.787 177.417 176.600 0.050 0.000 0.943 13 E CA -0.031 56.386 56.400 0.028 0.000 1.515 13 E CB 0.617 30.299 29.700 -0.029 0.000 1.677 13 E HN 0.103 nan 8.360 nan 0.000 0.897 14 K N 0.955 121.390 120.400 0.059 0.000 1.981 14 K HA -0.197 4.106 4.320 -0.029 0.000 0.227 14 K C 1.690 178.321 176.600 0.052 0.000 1.030 14 K CA 1.884 58.221 56.287 0.083 0.000 1.042 14 K CB -0.312 32.244 32.500 0.094 0.000 0.749 14 K HN 0.135 nan 8.250 nan 0.000 0.445 15 Q N 0.485 120.292 119.800 0.012 0.000 2.274 15 Q HA -0.279 4.044 4.340 -0.029 0.000 0.217 15 Q C 1.780 177.722 176.000 -0.097 0.000 1.008 15 Q CA 1.930 57.709 55.803 -0.041 0.000 0.925 15 Q CB -0.265 28.455 28.738 -0.029 0.000 0.957 15 Q HN 0.344 nan 8.270 nan 0.000 0.416 16 D N -0.645 119.715 120.400 -0.066 0.000 2.162 16 D HA -0.087 4.535 4.640 -0.029 0.000 0.203 16 D C 1.384 177.596 176.300 -0.147 0.000 0.967 16 D CA 0.417 54.325 54.000 -0.154 0.000 0.840 16 D CB -0.098 40.684 40.800 -0.030 0.000 0.972 16 D HN 0.143 nan 8.370 nan 0.000 0.482 17 F N 1.062 120.955 119.950 -0.096 0.000 2.051 17 F HA -0.202 4.308 4.527 -0.030 0.000 0.296 17 F C 2.223 178.028 175.800 0.008 0.000 1.122 17 F CA 1.199 59.176 58.000 -0.038 0.000 1.201 17 F CB -0.654 38.269 39.000 -0.129 0.000 0.978 17 F HN -0.178 nan 8.300 nan 0.000 0.472 18 V N 0.826 120.654 119.914 -0.143 0.000 2.392 18 V HA -0.356 3.747 4.120 -0.029 0.000 0.249 18 V C 2.450 178.436 176.094 -0.179 0.000 1.059 18 V CA 2.245 64.407 62.300 -0.229 0.000 1.051 18 V CB -1.046 30.575 31.823 -0.337 0.000 0.658 18 V HN 0.525 nan 8.190 nan 0.000 0.455 19 Q N -0.743 118.890 119.800 -0.278 0.000 2.170 19 Q HA -0.240 4.083 4.340 -0.029 0.000 0.203 19 Q C 2.115 177.850 176.000 -0.441 0.000 0.976 19 Q CA 1.464 57.056 55.803 -0.351 0.000 0.858 19 Q CB -0.102 28.373 28.738 -0.438 0.000 0.907 19 Q HN 0.713 nan 8.270 nan 0.000 0.433 20 H N -0.896 117.901 119.070 -0.454 0.000 2.547 20 H HA -0.070 4.470 4.556 -0.028 0.000 0.272 20 H C 1.496 176.408 175.328 -0.693 0.000 0.989 20 H CA 0.560 56.121 56.048 -0.811 0.000 1.214 20 H CB -0.187 28.526 29.762 -1.749 0.000 1.389 20 H HN 0.302 nan 8.280 nan 0.000 0.577 21 F N 2.199 121.745 119.950 -0.673 0.000 2.120 21 F HA -0.297 4.213 4.527 -0.028 0.000 0.300 21 F C 2.723 178.176 175.800 -0.578 0.000 1.095 21 F CA 1.614 59.007 58.000 -1.011 0.000 1.249 21 F CB -0.377 38.072 39.000 -0.917 0.000 0.995 21 F HN 0.138 nan 8.300 nan 0.000 0.480 22 S N -0.475 114.998 115.700 -0.379 0.000 2.400 22 S HA -0.338 4.114 4.470 -0.029 0.000 0.232 22 S C 2.072 176.480 174.600 -0.319 0.000 1.025 22 S CA 1.587 59.587 58.200 -0.334 0.000 0.993 22 S CB -0.806 62.291 63.200 -0.171 0.000 0.808 22 S HN 0.757 nan 8.310 nan 0.000 0.478 23 Q N -0.035 119.611 119.800 -0.258 0.000 2.137 23 Q HA 0.019 4.341 4.340 -0.029 0.000 0.198 23 Q C 2.044 177.975 176.000 -0.115 0.000 0.960 23 Q CA 1.108 56.851 55.803 -0.101 0.000 0.847 23 Q CB -0.203 28.583 28.738 0.081 0.000 0.915 23 Q HN 0.531 nan 8.270 nan 0.000 0.448 24 I N 0.617 121.027 120.570 -0.266 0.000 2.163 24 I HA -0.245 3.908 4.170 -0.029 0.000 0.243 24 I C 2.301 178.186 176.117 -0.385 0.000 1.085 24 I CA 1.032 62.143 61.300 -0.315 0.000 1.347 24 I CB -1.065 36.591 38.000 -0.573 0.000 1.044 24 I HN 0.187 nan 8.210 nan 0.000 0.408 25 V N 0.740 120.276 119.914 -0.629 0.000 2.358 25 V HA -0.242 3.861 4.120 -0.029 0.000 0.246 25 V C 2.771 178.700 176.094 -0.275 0.000 1.047 25 V CA 1.798 63.777 62.300 -0.534 0.000 1.035 25 V CB -0.700 30.688 31.823 -0.725 0.000 0.658 25 V HN 0.387 nan 8.190 nan 0.000 0.452 26 R N 0.475 120.841 120.500 -0.224 0.000 2.083 26 R HA -0.164 4.159 4.340 -0.029 0.000 0.237 26 R C 2.296 178.553 176.300 -0.071 0.000 1.137 26 R CA 2.240 58.267 56.100 -0.120 0.000 0.951 26 R CB -0.366 29.880 30.300 -0.089 0.000 0.851 26 R HN 0.531 nan 8.270 nan 0.000 0.434 27 V N -1.170 118.719 119.914 -0.041 0.000 2.515 27 V HA -0.119 3.983 4.120 -0.029 0.000 0.250 27 V C 2.109 178.194 176.094 -0.016 0.000 1.058 27 V CA 1.466 63.766 62.300 0.000 0.000 1.064 27 V CB -0.581 31.294 31.823 0.087 0.000 0.675 27 V HN 0.256 nan 8.190 nan 0.000 0.461 28 L N 0.154 121.350 121.223 -0.046 0.000 2.313 28 L HA 0.007 4.330 4.340 -0.029 0.000 0.214 28 L C 2.323 179.165 176.870 -0.046 0.000 1.119 28 L CA 1.484 56.298 54.840 -0.044 0.000 0.809 28 L CB -0.471 41.544 42.059 -0.073 0.000 0.933 28 L HN 0.325 nan 8.230 nan 0.000 0.449 29 T N -0.673 113.845 114.554 -0.060 0.000 3.122 29 T HA 0.107 4.440 4.350 -0.029 0.000 0.250 29 T C 0.506 175.185 174.700 -0.036 0.000 1.067 29 T CA 0.041 62.111 62.100 -0.050 0.000 0.966 29 T CB 0.027 68.855 68.868 -0.066 0.000 1.002 29 T HN 0.296 nan 8.240 nan 0.000 0.542 37 E N 2.163 122.363 120.200 0.000 0.000 2.160 37 E HA -0.110 4.223 4.350 -0.029 0.000 0.195 37 E C 1.660 178.263 176.600 0.005 0.000 0.991 37 E CA 1.636 58.038 56.400 0.002 0.000 0.810 37 E CB -0.494 29.207 29.700 0.002 0.000 0.742 37 E HN 0.620 nan 8.360 nan 0.000 0.466 38 I N -1.890 118.682 120.570 0.004 0.000 3.855 38 I HA 0.389 4.542 4.170 -0.029 0.000 0.327 38 I C 1.728 177.850 176.117 0.008 0.000 1.359 38 I CA 0.079 61.383 61.300 0.007 0.000 1.142 38 I CB 0.120 38.124 38.000 0.007 0.000 1.041 38 I HN 0.019 nan 8.210 nan 0.000 0.403 39 G N 2.014 110.818 108.800 0.006 0.000 2.491 39 G HA2 -0.284 3.658 3.960 -0.029 0.000 0.218 39 G HA3 -0.284 3.658 3.960 -0.029 0.000 0.218 39 G C 1.095 176.002 174.900 0.012 0.000 1.180 39 G CA 1.387 46.491 45.100 0.006 0.000 0.774 39 G HN 0.412 nan 8.290 nan 0.000 0.562 40 D N 0.907 121.316 120.400 0.015 0.000 2.149 40 D HA -0.045 4.578 4.640 -0.029 0.000 0.198 40 D C 2.754 179.071 176.300 0.029 0.000 0.990 40 D CA 1.257 55.271 54.000 0.022 0.000 0.839 40 D CB -0.430 40.383 40.800 0.021 0.000 0.948 40 D HN 0.350 nan 8.370 nan 0.000 0.460 41 A N 0.839 123.674 122.820 0.026 0.000 1.897 41 A HA -0.101 4.202 4.320 -0.029 0.000 0.215 41 A C 2.165 179.766 177.584 0.029 0.000 1.181 41 A CA 0.618 52.674 52.037 0.032 0.000 0.620 41 A CB -0.350 18.666 19.000 0.027 0.000 0.821 41 A HN 0.089 nan 8.150 nan 0.000 0.443 42 I N 0.266 120.846 120.570 0.018 0.000 2.226 42 I HA -0.243 3.909 4.170 -0.029 0.000 0.245 42 I C 2.902 179.026 176.117 0.011 0.000 1.100 42 I CA 1.507 62.812 61.300 0.009 0.000 1.374 42 I CB -1.627 36.373 38.000 -0.000 0.000 1.057 42 I HN 0.358 nan 8.210 nan 0.000 0.413 43 A N 0.841 123.672 122.820 0.018 0.000 1.972 43 A HA -0.239 4.063 4.320 -0.029 0.000 0.219 43 A C 2.432 180.043 177.584 0.044 0.000 1.169 43 A CA 1.945 53.997 52.037 0.025 0.000 0.635 43 A CB -0.537 18.480 19.000 0.028 0.000 0.810 43 A HN 0.381 nan 8.150 nan 0.000 0.446 44 R N -0.551 119.983 120.500 0.057 0.000 2.093 44 R HA 0.021 4.344 4.340 -0.029 0.000 0.224 44 R C 1.801 178.146 176.300 0.075 0.000 1.101 44 R CA 1.360 57.515 56.100 0.092 0.000 0.979 44 R CB -0.819 29.544 30.300 0.105 0.000 0.877 44 R HN 0.355 nan 8.270 nan 0.000 0.441 45 L N 1.243 122.493 121.223 0.044 0.000 2.042 45 L HA -0.118 4.205 4.340 -0.029 0.000 0.210 45 L C 2.166 179.031 176.870 -0.008 0.000 1.076 45 L CA 2.311 57.161 54.840 0.017 0.000 0.749 45 L CB -0.751 41.312 42.059 0.008 0.000 0.893 45 L HN 0.338 nan 8.230 nan 0.000 0.432 46 K N -0.448 119.948 120.400 -0.008 0.000 2.032 46 K HA -0.229 4.074 4.320 -0.029 0.000 0.209 46 K C 2.065 178.667 176.600 0.004 0.000 1.048 46 K CA 1.941 58.215 56.287 -0.021 0.000 0.927 46 K CB -0.309 32.179 32.500 -0.019 0.000 0.712 46 K HN 0.476 nan 8.250 nan 0.000 0.441 47 E N -0.124 120.094 120.200 0.030 0.000 2.058 47 E HA -0.192 4.141 4.350 -0.029 0.000 0.194 47 E C 1.951 178.490 176.600 -0.102 0.000 0.997 47 E CA 1.613 58.043 56.400 0.050 0.000 0.801 47 E CB 0.020 29.808 29.700 0.147 0.000 0.746 47 E HN 0.164 nan 8.360 nan 0.000 0.450 48 V N 1.081 120.886 119.914 -0.182 0.000 2.358 48 V HA -0.247 3.855 4.120 -0.029 0.000 0.246 48 V C 2.290 178.237 176.094 -0.246 0.000 1.047 48 V CA 1.351 63.383 62.300 -0.448 0.000 1.035 48 V CB -0.312 31.365 31.823 -0.242 0.000 0.658 48 V HN 0.269 nan 8.190 nan 0.000 0.452 49 L N -0.502 120.685 121.223 -0.060 0.000 2.056 49 L HA -0.168 4.155 4.340 -0.029 0.000 0.207 49 L C 2.560 179.548 176.870 0.197 0.000 1.078 49 L CA 1.656 56.548 54.840 0.087 0.000 0.749 49 L CB -0.494 41.607 42.059 0.070 0.000 0.901 49 L HN 0.358 nan 8.230 nan 0.000 0.433 50 E N -1.171 119.120 120.200 0.152 0.000 2.150 50 E HA -0.247 4.086 4.350 -0.029 0.000 0.193 50 E C 1.903 178.549 176.600 0.077 0.000 0.985 50 E CA 1.154 57.664 56.400 0.183 0.000 0.814 50 E CB -0.032 29.760 29.700 0.154 0.000 0.752 50 E HN 0.457 nan 8.360 nan 0.000 0.466 51 Y N 0.861 121.098 120.300 -0.105 0.000 2.286 51 Y HA -0.023 4.509 4.550 -0.030 0.000 0.293 51 Y C 1.715 177.557 175.900 -0.097 0.000 1.124 51 Y CA 1.103 59.139 58.100 -0.106 0.000 1.178 51 Y CB 0.446 38.782 38.460 -0.208 0.000 1.010 51 Y HN -0.029 nan 8.280 nan 0.000 0.536 52 N N -1.186 117.518 118.700 0.007 0.000 2.332 52 N HA 0.145 4.867 4.740 -0.029 0.000 0.190 52 N C 1.257 176.794 175.510 0.044 0.000 1.117 52 N CA 0.821 53.888 53.050 0.028 0.000 0.883 52 N CB 0.364 38.827 38.487 -0.040 0.000 1.089 52 N HN 0.254 nan 8.380 nan 0.000 0.480 53 A N 0.452 123.302 122.820 0.049 0.000 2.275 53 A HA 0.332 4.634 4.320 -0.029 0.000 0.212 53 A C 0.820 178.403 177.584 -0.003 0.000 1.201 53 A CA 0.055 52.156 52.037 0.107 0.000 0.843 53 A CB 0.129 19.270 19.000 0.235 0.000 0.873 53 A HN 0.062 nan 8.150 nan 0.000 0.492 54 I N -1.622 118.881 120.570 -0.112 0.000 2.562 54 I HA 0.550 4.703 4.170 -0.029 0.000 0.301 54 I C 1.148 177.218 176.117 -0.078 0.000 1.003 54 I CA 0.346 61.593 61.300 -0.087 0.000 1.127 54 I CB 1.987 39.870 38.000 -0.194 0.000 1.304 54 I HN 0.276 nan 8.210 nan 0.000 0.446 55 G N 3.218 111.988 108.800 -0.050 0.000 2.175 55 G HA2 -0.122 3.821 3.960 -0.029 0.000 0.182 55 G HA3 -0.122 3.821 3.960 -0.029 0.000 0.182 55 G C 0.193 174.980 174.900 -0.187 0.000 1.003 55 G CA -0.243 44.807 45.100 -0.085 0.000 0.666 55 G HN 1.011 nan 8.290 nan 0.000 0.506 56 G N -0.551 107.988 108.800 -0.434 0.000 2.736 56 G HA2 0.585 4.527 3.960 -0.029 0.000 0.229 56 G HA3 0.585 4.527 3.960 -0.029 0.000 0.229 56 G C 0.700 175.254 174.900 -0.577 0.000 1.380 56 G CA 0.203 45.050 45.100 -0.423 0.000 1.040 56 G HN 0.209 nan 8.290 nan 0.000 0.568 57 K N -1.362 118.812 120.400 -0.376 0.000 2.379 57 K HA 0.169 4.472 4.320 -0.029 0.000 0.194 57 K C -0.232 176.355 176.600 -0.023 0.000 1.031 57 K CA -0.083 56.118 56.287 -0.144 0.000 1.037 57 K CB -0.005 32.486 32.500 -0.014 0.000 0.824 57 K HN 0.477 nan 8.250 nan 0.000 0.516 58 Y N -0.801 119.508 120.300 0.014 0.000 4.079 58 Y HA -0.336 4.196 4.550 -0.029 0.000 0.223 58 Y C 0.756 176.601 175.900 -0.091 0.000 1.155 58 Y CA 0.149 58.233 58.100 -0.027 0.000 1.805 58 Y CB -2.649 35.847 38.460 0.059 0.000 1.571 58 Y HN 0.197 nan 8.280 nan 0.000 0.654 59 N N 0.298 119.020 118.700 0.037 0.000 2.331 59 N HA -0.050 4.673 4.740 -0.029 0.000 0.180 59 N C 1.817 177.320 175.510 -0.012 0.000 1.019 59 N CA 1.353 54.444 53.050 0.069 0.000 0.881 59 N CB -0.128 38.387 38.487 0.047 0.000 0.972 59 N HN 0.608 nan 8.380 nan 0.000 0.435 60 R N -0.079 120.345 120.500 -0.126 0.000 2.062 60 R HA 0.054 4.376 4.340 -0.029 0.000 0.229 60 R C 2.308 178.486 176.300 -0.204 0.000 1.128 60 R CA 1.241 57.224 56.100 -0.196 0.000 0.960 60 R CB -0.541 29.596 30.300 -0.272 0.000 0.855 60 R HN 0.169 nan 8.270 nan 0.000 0.432 61 G N 1.039 109.697 108.800 -0.236 0.000 2.402 61 G HA2 -0.219 3.723 3.960 -0.029 0.000 0.216 61 G HA3 -0.219 3.723 3.960 -0.029 0.000 0.216 61 G C 1.443 175.803 174.900 -0.900 0.000 1.162 61 G CA 0.346 45.206 45.100 -0.399 0.000 0.777 61 G HN 0.105 nan 8.290 nan 0.000 0.539 62 L N 0.571 121.196 121.223 -0.997 0.000 2.079 62 L HA -0.124 4.199 4.340 -0.029 0.000 0.210 62 L C 3.156 179.665 176.870 -0.601 0.000 1.081 62 L CA 1.551 55.860 54.840 -0.885 0.000 0.752 62 L CB -0.580 41.188 42.059 -0.485 0.000 0.896 62 L HN 0.200 nan 8.230 nan 0.000 0.433 63 T N -0.837 113.508 114.554 -0.349 0.000 2.833 63 T HA -0.150 4.183 4.350 -0.029 0.000 0.269 63 T C 1.938 176.495 174.700 -0.238 0.000 1.054 63 T CA 1.203 63.161 62.100 -0.238 0.000 1.135 63 T CB -0.121 68.734 68.868 -0.023 0.000 0.869 63 T HN 0.103 nan 8.240 nan 0.000 0.466 64 V N 0.965 120.740 119.914 -0.231 0.000 2.307 64 V HA -0.136 3.967 4.120 -0.029 0.000 0.245 64 V C 2.614 178.641 176.094 -0.112 0.000 1.045 64 V CA 1.251 63.464 62.300 -0.145 0.000 1.024 64 V CB -0.713 31.050 31.823 -0.098 0.000 0.651 64 V HN 0.310 nan 8.190 nan 0.000 0.449 65 V N -0.239 119.565 119.914 -0.184 0.000 2.237 65 V HA -0.240 3.863 4.120 -0.029 0.000 0.245 65 V C 2.444 178.493 176.094 -0.075 0.000 1.046 65 V CA 2.079 64.331 62.300 -0.080 0.000 1.007 65 V CB -0.550 31.214 31.823 -0.098 0.000 0.638 65 V HN 0.375 nan 8.190 nan 0.000 0.445 66 V N 0.411 120.173 119.914 -0.253 0.000 2.231 66 V HA -0.345 3.758 4.120 -0.029 0.000 0.248 66 V C 2.737 178.732 176.094 -0.166 0.000 1.054 66 V CA 2.445 64.581 62.300 -0.273 0.000 1.015 66 V CB -1.297 30.179 31.823 -0.579 0.000 0.638 66 V HN 0.588 nan 8.190 nan 0.000 0.444 67 A N -0.989 121.731 122.820 -0.166 0.000 1.978 67 A HA -0.253 4.050 4.320 -0.029 0.000 0.220 67 A C 2.096 179.638 177.584 -0.070 0.000 1.170 67 A CA 2.085 54.040 52.037 -0.137 0.000 0.636 67 A CB -0.727 18.174 19.000 -0.164 0.000 0.810 67 A HN 0.550 nan 8.150 nan 0.000 0.448 68 F N 0.915 120.778 119.950 -0.145 0.000 2.134 68 F HA -0.147 4.362 4.527 -0.029 0.000 0.299 68 F C 2.405 178.157 175.800 -0.080 0.000 1.097 68 F CA 1.719 59.655 58.000 -0.107 0.000 1.264 68 F CB -0.202 38.745 39.000 -0.087 0.000 1.001 68 F HN 0.136 nan 8.300 nan 0.000 0.479 69 R N 0.335 120.796 120.500 -0.066 0.000 2.105 69 R HA -0.159 4.163 4.340 -0.029 0.000 0.239 69 R C 1.875 178.065 176.300 -0.182 0.000 1.135 69 R CA 1.808 57.829 56.100 -0.131 0.000 0.967 69 R CB -0.704 29.577 30.300 -0.032 0.000 0.861 69 R HN 0.468 nan 8.270 nan 0.000 0.442 70 E N 0.281 120.384 120.200 -0.161 0.000 2.371 70 E HA -0.005 4.328 4.350 -0.029 0.000 0.194 70 E C 1.683 178.183 176.600 -0.166 0.000 1.012 70 E CA 0.474 56.789 56.400 -0.143 0.000 0.860 70 E CB 0.241 29.867 29.700 -0.124 0.000 0.811 70 E HN 0.309 nan 8.360 nan 0.000 0.502 71 L N 0.187 121.276 121.223 -0.223 0.000 2.575 71 L HA 0.154 4.476 4.340 -0.029 0.000 0.228 71 L C 0.339 177.061 176.870 -0.248 0.000 1.075 71 L CA -0.023 54.694 54.840 -0.206 0.000 0.867 71 L CB 0.974 42.923 42.059 -0.182 0.000 1.097 71 L HN -0.125 nan 8.230 nan 0.000 0.485 72 V N 0.859 120.534 119.914 -0.399 0.000 2.370 72 V HA 0.129 4.231 4.120 -0.029 0.000 0.279 72 V C 0.402 176.340 176.094 -0.261 0.000 1.029 72 V CA -0.815 61.238 62.300 -0.412 0.000 0.870 72 V CB 1.530 32.850 31.823 -0.839 0.000 0.984 72 V HN 0.133 nan 8.190 nan 0.000 0.451 73 E N 6.563 126.672 120.200 -0.153 0.000 2.652 73 E HA -0.051 4.282 4.350 -0.029 0.000 0.255 73 E C -1.641 174.907 176.600 -0.087 0.000 0.952 73 E CA -0.968 55.375 56.400 -0.094 0.000 0.947 73 E CB 1.025 30.692 29.700 -0.054 0.000 0.912 73 E HN 0.436 nan 8.360 nan 0.000 0.489 74 P HA -0.150 nan 4.420 nan 0.000 0.236 74 P C 0.684 177.974 177.300 -0.017 0.000 1.172 74 P CA 1.054 64.126 63.100 -0.046 0.000 0.759 74 P CB -0.013 31.669 31.700 -0.031 0.000 0.843 75 R N -0.675 119.816 120.500 -0.015 0.000 2.265 75 R HA 0.184 4.506 4.340 -0.029 0.000 0.194 75 R C 1.459 177.768 176.300 0.015 0.000 0.931 75 R CA 0.297 56.399 56.100 0.003 0.000 1.032 75 R CB -0.205 30.095 30.300 0.001 0.000 0.980 75 R HN -0.023 nan 8.270 nan 0.000 0.497 76 K N 1.006 121.411 120.400 0.008 0.000 2.426 76 K HA 0.050 4.352 4.320 -0.029 0.000 0.193 76 K C 0.374 177.018 176.600 0.074 0.000 1.028 76 K CA 0.305 56.615 56.287 0.038 0.000 1.047 76 K CB 0.435 32.953 32.500 0.032 0.000 0.821 76 K HN 0.350 nan 8.250 nan 0.000 0.513 77 Q N 2.575 122.405 119.800 0.049 0.000 2.945 77 Q HA -0.024 4.299 4.340 -0.029 0.000 0.323 77 Q C -0.000 176.068 176.000 0.114 0.000 1.188 77 Q CA -0.066 55.799 55.803 0.103 0.000 0.929 77 Q CB -0.028 28.737 28.738 0.045 0.000 1.531 77 Q HN 0.323 nan 8.270 nan 0.000 0.444 78 D N -1.078 119.387 120.400 0.109 0.000 2.356 78 D HA -0.000 4.622 4.640 -0.029 0.000 0.258 78 D C 0.793 177.148 176.300 0.092 0.000 1.279 78 D CA 0.094 54.145 54.000 0.085 0.000 1.016 78 D CB 0.749 41.588 40.800 0.065 0.000 1.107 78 D HN 0.099 nan 8.370 nan 0.000 0.544 79 A N -0.231 122.633 122.820 0.073 0.000 1.969 79 A HA -0.159 4.144 4.320 -0.029 0.000 0.218 79 A C 1.738 179.349 177.584 0.045 0.000 1.169 79 A CA 1.506 53.587 52.037 0.074 0.000 0.635 79 A CB -0.368 18.674 19.000 0.070 0.000 0.810 79 A HN 0.537 nan 8.150 nan 0.000 0.445 80 D N -0.467 119.951 120.400 0.029 0.000 2.137 80 D HA -0.021 4.602 4.640 -0.029 0.000 0.202 80 D C 2.253 178.537 176.300 -0.027 0.000 0.970 80 D CA 1.323 55.320 54.000 -0.005 0.000 0.837 80 D CB -0.258 40.542 40.800 0.000 0.000 0.981 80 D HN 0.330 nan 8.370 nan 0.000 0.475 81 S N 0.814 116.534 115.700 0.033 0.000 2.368 81 S HA -0.140 4.313 4.470 -0.029 0.000 0.225 81 S C 1.880 176.434 174.600 -0.077 0.000 1.030 81 S CA 0.540 58.774 58.200 0.057 0.000 0.999 81 S CB -0.210 63.142 63.200 0.254 0.000 0.844 81 S HN 0.186 nan 8.310 nan 0.000 0.459 82 L N 1.682 122.915 121.223 0.016 0.000 2.093 82 L HA 0.002 4.325 4.340 -0.029 0.000 0.208 82 L C 2.297 179.010 176.870 -0.262 0.000 1.085 82 L CA 1.710 56.551 54.840 0.001 0.000 0.755 82 L CB -0.677 41.470 42.059 0.146 0.000 0.904 82 L HN 0.249 nan 8.230 nan 0.000 0.435 83 Q N -0.537 119.046 119.800 -0.361 0.000 2.124 83 Q HA -0.226 4.096 4.340 -0.029 0.000 0.202 83 Q C 2.333 177.715 176.000 -1.031 0.000 0.977 83 Q CA 1.675 56.947 55.803 -0.885 0.000 0.850 83 Q CB 0.016 28.500 28.738 -0.423 0.000 0.901 83 Q HN 0.548 nan 8.270 nan 0.000 0.429 84 R N -0.520 119.661 120.500 -0.532 0.000 2.092 84 R HA -0.075 4.247 4.340 -0.029 0.000 0.231 84 R C 2.289 178.304 176.300 -0.476 0.000 1.119 84 R CA 0.921 56.772 56.100 -0.414 0.000 0.970 84 R CB -0.271 29.926 30.300 -0.171 0.000 0.864 84 R HN 0.215 nan 8.270 nan 0.000 0.440 85 A N 1.994 124.472 122.820 -0.571 0.000 1.865 85 A HA -0.185 4.118 4.320 -0.029 0.000 0.217 85 A C 2.007 179.508 177.584 -0.137 0.000 1.191 85 A CA 1.466 53.211 52.037 -0.487 0.000 0.623 85 A CB -1.088 17.563 19.000 -0.583 0.000 0.826 85 A HN 0.729 nan 8.150 nan 0.000 0.444 86 W N -0.416 120.858 121.300 -0.042 0.000 2.465 86 W HA -0.047 4.597 4.660 -0.026 0.000 0.268 86 W C 1.254 177.872 176.519 0.165 0.000 1.242 86 W CA 1.230 58.672 57.345 0.161 0.000 1.248 86 W CB -1.251 28.350 29.460 0.234 0.000 1.118 86 W HN 0.237 nan 8.180 nan 0.000 0.587 87 T N 2.336 116.766 114.554 -0.207 0.000 2.737 87 T HA -0.167 4.166 4.350 -0.029 0.000 0.265 87 T C 2.094 176.801 174.700 0.011 0.000 1.038 87 T CA 2.036 64.011 62.100 -0.208 0.000 1.144 87 T CB -0.599 67.790 68.868 -0.799 0.000 0.866 87 T HN 0.012 nan 8.240 nan 0.000 0.434 88 V N 1.400 121.288 119.914 -0.043 0.000 2.515 88 V HA -0.062 4.040 4.120 -0.029 0.000 0.250 88 V C 2.812 179.011 176.094 0.174 0.000 1.058 88 V CA 1.810 64.134 62.300 0.039 0.000 1.064 88 V CB -1.306 30.520 31.823 0.007 0.000 0.675 88 V HN 0.593 nan 8.190 nan 0.000 0.461 89 G N -1.160 107.755 108.800 0.190 0.000 2.421 89 G HA2 -0.274 3.668 3.960 -0.029 0.000 0.216 89 G HA3 -0.274 3.668 3.960 -0.029 0.000 0.216 89 G C 1.372 176.480 174.900 0.346 0.000 1.171 89 G CA 0.728 45.953 45.100 0.208 0.000 0.775 89 G HN 0.567 nan 8.290 nan 0.000 0.543 90 W N 0.333 121.931 121.300 0.495 0.000 2.338 90 W HA -0.143 4.499 4.660 -0.030 0.000 0.304 90 W C 2.918 179.560 176.519 0.206 0.000 1.212 90 W CA 0.771 58.304 57.345 0.313 0.000 1.264 90 W CB -0.612 28.955 29.460 0.177 0.000 1.142 90 W HN 0.206 nan 8.180 nan 0.000 0.512 91 C N -0.732 118.754 119.300 0.311 0.000 2.385 91 C HA -0.261 4.181 4.460 -0.029 0.000 0.275 91 C C 2.601 177.786 174.990 0.325 0.000 1.207 91 C CA 1.239 60.323 59.018 0.110 0.000 1.760 91 C CB -1.478 26.096 27.740 -0.277 0.000 2.051 91 C HN 0.204 nan 8.230 nan 0.000 0.467 92 V N 0.579 120.748 119.914 0.425 0.000 2.427 92 V HA -0.159 3.944 4.120 -0.029 0.000 0.248 92 V C 2.526 178.792 176.094 0.288 0.000 1.051 92 V CA 1.781 64.313 62.300 0.387 0.000 1.048 92 V CB -0.656 31.271 31.823 0.175 0.000 0.666 92 V HN 0.522 nan 8.190 nan 0.000 0.456 93 E N 0.231 120.601 120.200 0.283 0.000 2.110 93 E HA -0.147 4.186 4.350 -0.029 0.000 0.193 93 E C 2.214 179.034 176.600 0.367 0.000 0.988 93 E CA 1.118 57.696 56.400 0.297 0.000 0.804 93 E CB -0.250 29.656 29.700 0.344 0.000 0.745 93 E HN 0.520 nan 8.360 nan 0.000 0.458 94 L N 0.266 121.726 121.223 0.395 0.000 2.141 94 L HA -0.153 4.169 4.340 -0.029 0.000 0.209 94 L C 2.517 179.587 176.870 0.333 0.000 1.094 94 L CA 0.298 55.332 54.840 0.324 0.000 0.763 94 L CB -0.325 41.874 42.059 0.234 0.000 0.908 94 L HN 0.131 nan 8.230 nan 0.000 0.437 95 L N 0.210 121.665 121.223 0.388 0.000 1.994 95 L HA -0.253 4.069 4.340 -0.029 0.000 0.208 95 L C 2.619 179.902 176.870 0.689 0.000 1.071 95 L CA 1.885 57.049 54.840 0.541 0.000 0.745 95 L CB -0.612 41.816 42.059 0.615 0.000 0.892 95 L HN 0.238 nan 8.230 nan 0.000 0.431 96 Q N -0.272 119.866 119.800 0.564 0.000 2.062 96 Q HA -0.269 4.054 4.340 -0.029 0.000 0.209 96 Q C 2.103 178.344 176.000 0.401 0.000 0.996 96 Q CA 2.819 58.924 55.803 0.504 0.000 0.859 96 Q CB -0.575 28.315 28.738 0.254 0.000 0.920 96 Q HN 0.594 nan 8.270 nan 0.000 0.415 97 A N -0.250 122.765 122.820 0.326 0.000 1.902 97 A HA -0.136 4.166 4.320 -0.029 0.000 0.217 97 A C 1.993 179.720 177.584 0.240 0.000 1.181 97 A CA 1.434 53.621 52.037 0.249 0.000 0.623 97 A CB -1.116 18.019 19.000 0.226 0.000 0.818 97 A HN 0.674 nan 8.150 nan 0.000 0.443 98 F N -0.196 119.818 119.950 0.106 0.000 2.069 98 F HA -0.182 4.329 4.527 -0.027 0.000 0.298 98 F C 1.915 177.692 175.800 -0.039 0.000 1.113 98 F CA 1.880 59.870 58.000 -0.018 0.000 1.214 98 F CB -0.691 38.241 39.000 -0.113 0.000 0.978 98 F HN 0.183 nan 8.300 nan 0.000 0.474 99 F N 0.609 120.408 119.950 -0.251 0.000 2.171 99 F HA -0.183 4.326 4.527 -0.029 0.000 0.300 99 F C 2.263 177.968 175.800 -0.158 0.000 1.090 99 F CA 1.410 59.185 58.000 -0.375 0.000 1.293 99 F CB -0.542 38.322 39.000 -0.226 0.000 1.013 99 F HN 0.017 nan 8.300 nan 0.000 0.486 100 L N -1.055 120.269 121.223 0.168 0.000 2.109 100 L HA -0.163 4.159 4.340 -0.029 0.000 0.207 100 L C 2.333 179.268 176.870 0.108 0.000 1.086 100 L CA 0.429 55.356 54.840 0.145 0.000 0.760 100 L CB -0.712 41.449 42.059 0.169 0.000 0.910 100 L HN -0.040 nan 8.230 nan 0.000 0.437 101 V N 0.331 120.306 119.914 0.101 0.000 2.332 101 V HA -0.325 3.777 4.120 -0.029 0.000 0.248 101 V C 2.729 178.857 176.094 0.056 0.000 1.055 101 V CA 2.035 64.419 62.300 0.139 0.000 1.038 101 V CB -0.760 31.159 31.823 0.160 0.000 0.651 101 V HN 0.494 nan 8.190 nan 0.000 0.450 102 A N -0.188 122.604 122.820 -0.046 0.000 1.897 102 A HA -0.247 4.056 4.320 -0.029 0.000 0.215 102 A C 2.033 179.565 177.584 -0.088 0.000 1.181 102 A CA 1.855 53.833 52.037 -0.098 0.000 0.620 102 A CB -0.679 18.203 19.000 -0.197 0.000 0.821 102 A HN 0.621 nan 8.150 nan 0.000 0.443 103 D N -0.236 120.141 120.400 -0.038 0.000 2.149 103 D HA -0.177 4.445 4.640 -0.029 0.000 0.198 103 D C 1.199 177.479 176.300 -0.034 0.000 0.990 103 D CA 1.562 55.552 54.000 -0.017 0.000 0.839 103 D CB -0.064 40.755 40.800 0.032 0.000 0.948 103 D HN 0.356 nan 8.370 nan 0.000 0.460 104 D N -0.230 120.163 120.400 -0.012 0.000 2.144 104 D HA -0.106 4.516 4.640 -0.029 0.000 0.200 104 D C 2.233 178.359 176.300 -0.290 0.000 0.978 104 D CA 0.566 54.569 54.000 0.006 0.000 0.833 104 D CB -0.201 40.716 40.800 0.194 0.000 0.961 104 D HN 0.399 nan 8.370 nan 0.000 0.470 105 I N 0.507 120.714 120.570 -0.606 0.000 2.127 105 I HA -0.291 3.861 4.170 -0.029 0.000 0.241 105 I C 2.469 178.332 176.117 -0.424 0.000 1.075 105 I CA 1.146 61.873 61.300 -0.955 0.000 1.334 105 I CB -0.235 37.411 38.000 -0.590 0.000 1.040 105 I HN -0.036 nan 8.210 nan 0.000 0.405 106 M N -0.351 119.114 119.600 -0.224 0.000 2.349 106 M HA -0.125 4.337 4.480 -0.029 0.000 0.266 106 M C 0.940 177.198 176.300 -0.070 0.000 1.076 106 M CA 1.229 56.460 55.300 -0.115 0.000 1.126 106 M CB -0.260 32.298 32.600 -0.071 0.000 1.392 106 M HN 0.122 nan 8.290 nan 0.000 0.440 107 D N 0.021 120.384 120.400 -0.061 0.000 2.339 107 D HA 0.076 4.698 4.640 -0.029 0.000 0.217 107 D C 0.203 176.507 176.300 0.007 0.000 1.050 107 D CA 0.310 54.301 54.000 -0.015 0.000 0.856 107 D CB 0.190 40.992 40.800 0.003 0.000 0.922 107 D HN 0.053 nan 8.370 nan 0.000 0.518 108 S N -0.161 115.542 115.700 0.005 0.000 3.706 108 S HA -0.162 4.290 4.470 -0.029 0.000 0.363 108 S C 0.353 175.047 174.600 0.157 0.000 0.999 108 S CA 0.183 58.444 58.200 0.101 0.000 1.143 108 S CB -1.359 61.879 63.200 0.063 0.000 0.902 108 S HN 0.169 nan 8.310 nan 0.000 0.476 109 S N -0.252 115.569 115.700 0.202 0.000 2.669 109 S HA 0.600 5.052 4.470 -0.029 0.000 0.270 109 S C 1.464 176.179 174.600 0.192 0.000 1.225 109 S CA -0.704 57.596 58.200 0.167 0.000 0.991 109 S CB 1.027 64.311 63.200 0.142 0.000 0.987 109 S HN 0.420 nan 8.310 nan 0.000 0.552 110 L N 0.369 121.652 121.223 0.101 0.000 2.433 110 L HA 0.208 4.531 4.340 -0.029 0.000 0.200 110 L C 0.951 177.851 176.870 0.051 0.000 1.059 110 L CA 0.305 55.172 54.840 0.045 0.000 0.835 110 L CB -0.042 42.027 42.059 0.017 0.000 1.076 110 L HN 0.711 nan 8.230 nan 0.000 0.481 111 T N -1.530 113.063 114.554 0.065 0.000 2.916 111 T HA 0.711 5.043 4.350 -0.029 0.000 0.292 111 T C -0.743 174.011 174.700 0.091 0.000 1.064 111 T CA -0.747 61.397 62.100 0.074 0.000 1.011 111 T CB 2.956 71.850 68.868 0.044 0.000 1.152 111 T HN 0.046 nan 8.240 nan 0.000 0.510 112 R N 0.140 120.699 120.500 0.098 0.000 2.566 112 R HA 0.584 4.906 4.340 -0.029 0.000 0.271 112 R C -0.562 175.765 176.300 0.045 0.000 1.071 112 R CA -0.504 55.647 56.100 0.085 0.000 0.915 112 R CB 0.854 31.235 30.300 0.135 0.000 1.228 112 R HN 0.809 nan 8.270 nan 0.000 0.449 113 R N 3.107 123.615 120.500 0.015 0.000 3.516 113 R HA -0.206 4.116 4.340 -0.029 0.000 0.271 113 R C 0.503 176.785 176.300 -0.030 0.000 1.098 113 R CA 1.198 57.285 56.100 -0.022 0.000 0.732 113 R CB -1.767 28.504 30.300 -0.049 0.000 1.152 113 R HN 1.265 nan 8.270 nan 0.000 0.455 114 G N -0.654 108.142 108.800 -0.007 0.000 2.148 114 G HA2 -0.360 3.582 3.960 -0.029 0.000 0.254 114 G HA3 -0.360 3.582 3.960 -0.029 0.000 0.254 114 G C -0.116 174.783 174.900 -0.002 0.000 0.981 114 G CA 0.774 45.870 45.100 -0.007 0.000 0.670 114 G HN 0.668 nan 8.290 nan 0.000 0.528 115 Q N -0.886 118.922 119.800 0.013 0.000 2.511 115 Q HA 0.681 5.004 4.340 -0.029 0.000 0.289 115 Q C 0.125 176.200 176.000 0.126 0.000 1.021 115 Q CA -1.226 54.608 55.803 0.051 0.000 0.785 115 Q CB 1.168 29.900 28.738 -0.010 0.000 1.472 115 Q HN 0.870 nan 8.270 nan 0.000 0.411 116 I N -1.076 119.592 120.570 0.163 0.000 2.815 116 I HA 0.110 4.263 4.170 -0.029 0.000 0.291 116 I C 0.015 176.278 176.117 0.243 0.000 1.209 116 I CA -0.568 60.814 61.300 0.137 0.000 1.431 116 I CB 0.030 38.070 38.000 0.066 0.000 1.351 116 I HN 0.619 nan 8.210 nan 0.000 0.585 117 C N 6.408 125.815 119.300 0.177 0.000 2.431 117 C HA -0.153 4.289 4.460 -0.029 0.000 0.397 117 C C 1.833 176.983 174.990 0.267 0.000 1.436 117 C CA -0.095 59.086 59.018 0.273 0.000 1.596 117 C CB -0.783 27.120 27.740 0.272 0.000 2.550 117 C HN 1.057 nan 8.230 nan 0.000 0.596 118 W N 2.857 124.273 121.300 0.194 0.000 2.304 118 W HA -0.271 4.372 4.660 -0.028 0.000 0.315 118 W C 2.122 178.625 176.519 -0.026 0.000 1.233 118 W CA 2.310 59.636 57.345 -0.033 0.000 1.261 118 W CB -0.495 28.998 29.460 0.055 0.000 1.150 118 W HN 1.011 nan 8.180 nan 0.000 0.494 119 Y N 0.622 120.907 120.300 -0.024 0.000 2.352 119 Y HA -0.134 4.399 4.550 -0.029 0.000 0.292 119 Y C 2.276 178.075 175.900 -0.168 0.000 1.136 119 Y CA 1.460 59.465 58.100 -0.158 0.000 1.227 119 Y CB -1.232 37.212 38.460 -0.026 0.000 0.991 119 Y HN -0.047 nan 8.280 nan 0.000 0.545 120 Q N 1.582 120.867 119.800 -0.857 0.000 2.436 120 Q HA -0.009 4.313 4.340 -0.029 0.000 0.209 120 Q C 0.105 175.883 176.000 -0.371 0.000 0.965 120 Q CA 0.631 56.042 55.803 -0.654 0.000 0.910 120 Q CB -0.065 28.339 28.738 -0.556 0.000 0.980 120 Q HN 0.547 nan 8.270 nan 0.000 0.491 121 K N 2.336 122.505 120.400 -0.385 0.000 2.447 121 K HA 0.076 4.379 4.320 -0.029 0.000 0.281 121 K C -2.378 174.033 176.600 -0.315 0.000 1.031 121 K CA -1.459 54.615 56.287 -0.354 0.000 1.019 121 K CB 0.248 32.424 32.500 -0.541 0.000 0.918 121 K HN -0.103 nan 8.250 nan 0.000 0.476 122 P HA -0.115 nan 4.420 nan 0.000 0.260 122 P C 0.523 177.704 177.300 -0.198 0.000 1.172 122 P CA 0.999 63.997 63.100 -0.170 0.000 0.760 122 P CB 0.486 32.117 31.700 -0.116 0.000 0.773 123 G N 1.192 109.886 108.800 -0.176 0.000 2.176 123 G HA2 -0.271 3.671 3.960 -0.029 0.000 0.253 123 G HA3 -0.271 3.671 3.960 -0.029 0.000 0.253 123 G C 0.702 175.464 174.900 -0.230 0.000 0.979 123 G CA 0.259 45.261 45.100 -0.164 0.000 0.641 123 G HN 0.411 nan 8.290 nan 0.000 0.530 124 V N 0.263 119.970 119.914 -0.345 0.000 2.543 124 V HA 0.594 4.697 4.120 -0.029 0.000 0.232 124 V C 2.663 178.605 176.094 -0.254 0.000 1.087 124 V CA 2.124 64.159 62.300 -0.442 0.000 1.113 124 V CB -0.864 30.386 31.823 -0.955 0.000 0.779 124 V HN 1.968 nan 8.190 nan 0.000 0.495 125 G N 0.496 109.164 108.800 -0.221 0.000 2.611 125 G HA2 -0.330 3.613 3.960 -0.029 0.000 0.301 125 G HA3 -0.330 3.613 3.960 -0.029 0.000 0.301 125 G C 0.622 175.531 174.900 0.015 0.000 1.233 125 G CA 0.686 45.750 45.100 -0.060 0.000 0.993 125 G HN 0.416 nan 8.290 nan 0.000 0.553 126 L N 1.304 122.543 121.223 0.027 0.000 2.599 126 L HA 0.117 4.439 4.340 -0.029 0.000 0.230 126 L C 2.107 179.000 176.870 0.038 0.000 1.141 126 L CA 0.717 55.581 54.840 0.041 0.000 0.877 126 L CB -0.331 41.747 42.059 0.032 0.000 1.009 126 L HN 0.408 nan 8.230 nan 0.000 0.447 127 D N 1.190 121.602 120.400 0.019 0.000 2.280 127 D HA -0.211 4.412 4.640 -0.029 0.000 0.206 127 D C 2.183 178.549 176.300 0.110 0.000 0.988 127 D CA 1.325 55.352 54.000 0.044 0.000 0.886 127 D CB 0.104 40.913 40.800 0.015 0.000 0.914 127 D HN 0.332 nan 8.370 nan 0.000 0.473 128 A N 0.140 123.030 122.820 0.117 0.000 2.070 128 A HA -0.117 4.186 4.320 -0.029 0.000 0.220 128 A C 2.226 179.940 177.584 0.217 0.000 1.159 128 A CA 0.542 52.739 52.037 0.267 0.000 0.656 128 A CB -0.572 18.594 19.000 0.278 0.000 0.800 128 A HN 0.241 nan 8.150 nan 0.000 0.453 129 I N -0.270 120.377 120.570 0.128 0.000 2.179 129 I HA -0.278 3.875 4.170 -0.029 0.000 0.242 129 I C 2.402 178.593 176.117 0.123 0.000 1.088 129 I CA 1.844 63.203 61.300 0.098 0.000 1.357 129 I CB -0.374 37.661 38.000 0.060 0.000 1.051 129 I HN 0.447 nan 8.210 nan 0.000 0.409 130 N N 0.657 119.430 118.700 0.121 0.000 2.270 130 N HA -0.176 4.546 4.740 -0.029 0.000 0.181 130 N C 1.448 177.044 175.510 0.143 0.000 1.016 130 N CA 1.173 54.293 53.050 0.117 0.000 0.870 130 N CB 0.008 38.551 38.487 0.093 0.000 0.979 130 N HN 0.184 nan 8.380 nan 0.000 0.431 131 D N 0.342 120.857 120.400 0.192 0.000 2.104 131 D HA -0.168 4.454 4.640 -0.029 0.000 0.194 131 D C 1.829 178.235 176.300 0.177 0.000 0.994 131 D CA 1.428 55.553 54.000 0.207 0.000 0.830 131 D CB -0.651 40.370 40.800 0.368 0.000 0.959 131 D HN 0.425 nan 8.370 nan 0.000 0.452 132 A N 1.578 124.523 122.820 0.208 0.000 1.883 132 A HA -0.245 4.057 4.320 -0.029 0.000 0.217 132 A C 2.017 179.835 177.584 0.390 0.000 1.186 132 A CA 1.691 53.885 52.037 0.261 0.000 0.624 132 A CB -0.620 18.474 19.000 0.157 0.000 0.822 132 A HN 0.133 nan 8.150 nan 0.000 0.444 133 N N 0.139 119.006 118.700 0.279 0.000 2.094 133 N HA -0.153 4.569 4.740 -0.029 0.000 0.191 133 N C 1.692 177.230 175.510 0.046 0.000 1.023 133 N CA 1.495 54.641 53.050 0.161 0.000 0.857 133 N CB -0.581 37.975 38.487 0.117 0.000 1.013 133 N HN 0.524 nan 8.380 nan 0.000 0.426 134 L N 0.823 122.091 121.223 0.075 0.000 2.042 134 L HA -0.154 4.169 4.340 -0.029 0.000 0.210 134 L C 2.299 179.185 176.870 0.027 0.000 1.076 134 L CA 0.859 55.726 54.840 0.045 0.000 0.749 134 L CB -0.407 41.686 42.059 0.058 0.000 0.893 134 L HN 0.160 nan 8.230 nan 0.000 0.432 135 L N -0.502 120.758 121.223 0.061 0.000 2.042 135 L HA -0.283 4.040 4.340 -0.029 0.000 0.210 135 L C 2.612 179.466 176.870 -0.027 0.000 1.076 135 L CA 1.592 56.471 54.840 0.065 0.000 0.749 135 L CB -0.587 41.567 42.059 0.158 0.000 0.893 135 L HN 0.374 nan 8.230 nan 0.000 0.432 136 E N 0.354 120.424 120.200 -0.216 0.000 2.058 136 E HA -0.277 4.056 4.350 -0.029 0.000 0.194 136 E C 2.187 178.702 176.600 -0.141 0.000 0.997 136 E CA 1.375 57.474 56.400 -0.502 0.000 0.801 136 E CB -0.015 28.959 29.700 -1.211 0.000 0.746 136 E HN 0.474 nan 8.360 nan 0.000 0.450 137 A N 0.481 123.266 122.820 -0.058 0.000 1.933 137 A HA -0.181 4.121 4.320 -0.029 0.000 0.218 137 A C 2.474 180.092 177.584 0.057 0.000 1.175 137 A CA 1.335 53.407 52.037 0.057 0.000 0.628 137 A CB -0.880 18.133 19.000 0.021 0.000 0.814 137 A HN 0.545 nan 8.150 nan 0.000 0.444 138 C N -0.472 118.826 119.300 -0.003 0.000 2.403 138 C HA -0.140 4.302 4.460 -0.029 0.000 0.279 138 C C 2.482 177.421 174.990 -0.086 0.000 1.269 138 C CA 0.878 59.884 59.018 -0.020 0.000 1.774 138 C CB -1.500 26.234 27.740 -0.010 0.000 1.993 138 C HN 0.636 nan 8.230 nan 0.000 0.496 139 I N -0.305 120.145 120.570 -0.201 0.000 2.113 139 I HA -0.313 3.839 4.170 -0.029 0.000 0.242 139 I C 2.217 178.028 176.117 -0.511 0.000 1.064 139 I CA 2.167 63.176 61.300 -0.486 0.000 1.320 139 I CB -0.493 36.985 38.000 -0.870 0.000 1.028 139 I HN 0.376 nan 8.210 nan 0.000 0.406 140 Y N -0.143 120.087 120.300 -0.116 0.000 2.420 140 Y HA 0.008 4.539 4.550 -0.031 0.000 0.292 140 Y C 2.650 178.544 175.900 -0.009 0.000 1.119 140 Y CA 0.406 58.459 58.100 -0.077 0.000 1.229 140 Y CB -0.289 38.130 38.460 -0.068 0.000 1.026 140 Y HN -0.041 nan 8.280 nan 0.000 0.554 141 R N 0.226 120.785 120.500 0.098 0.000 2.073 141 R HA -0.157 4.166 4.340 -0.029 0.000 0.234 141 R C 2.062 178.406 176.300 0.074 0.000 1.134 141 R CA 1.641 57.785 56.100 0.074 0.000 0.952 141 R CB -0.622 29.704 30.300 0.044 0.000 0.850 141 R HN 0.347 nan 8.270 nan 0.000 0.433 142 L N 0.647 121.892 121.223 0.037 0.000 2.046 142 L HA -0.215 4.107 4.340 -0.029 0.000 0.208 142 L C 2.442 179.380 176.870 0.113 0.000 1.077 142 L CA 1.219 56.105 54.840 0.076 0.000 0.747 142 L CB -0.495 41.537 42.059 -0.044 0.000 0.896 142 L HN 0.226 nan 8.230 nan 0.000 0.432 143 L N -0.213 121.034 121.223 0.040 0.000 2.012 143 L HA -0.272 4.051 4.340 -0.029 0.000 0.210 143 L C 2.764 179.799 176.870 0.275 0.000 1.073 143 L CA 1.516 56.442 54.840 0.144 0.000 0.748 143 L CB -0.554 41.563 42.059 0.098 0.000 0.891 143 L HN 0.274 nan 8.230 nan 0.000 0.431 144 K N 0.467 121.025 120.400 0.263 0.000 2.032 144 K HA -0.200 4.102 4.320 -0.029 0.000 0.209 144 K C 2.180 178.748 176.600 -0.054 0.000 1.048 144 K CA 1.396 57.739 56.287 0.093 0.000 0.927 144 K CB -0.117 32.459 32.500 0.126 0.000 0.712 144 K HN 0.232 nan 8.250 nan 0.000 0.441 145 L N -0.457 120.779 121.223 0.021 0.000 2.131 145 L HA -0.193 4.129 4.340 -0.029 0.000 0.210 145 L C 1.551 178.268 176.870 -0.255 0.000 1.092 145 L CA 1.350 56.132 54.840 -0.096 0.000 0.759 145 L CB -0.090 41.957 42.059 -0.021 0.000 0.903 145 L HN 0.291 nan 8.230 nan 0.000 0.435 146 Y N -3.744 116.484 120.300 -0.119 0.000 2.467 146 Y HA 0.094 4.631 4.550 -0.022 0.000 0.259 146 Y C 1.841 177.660 175.900 -0.135 0.000 1.084 146 Y CA -0.117 57.901 58.100 -0.138 0.000 1.275 146 Y CB 0.454 38.819 38.460 -0.158 0.000 1.208 146 Y HN 0.029 nan 8.280 nan 0.000 0.511 147 C N 0.391 119.695 119.300 0.008 0.000 3.642 147 C HA 0.168 4.611 4.460 -0.029 0.000 0.305 147 C C 2.479 177.274 174.990 -0.325 0.000 1.492 147 C CA -0.348 58.654 59.018 -0.028 0.000 1.809 147 C CB -0.122 27.760 27.740 0.236 0.000 2.639 147 C HN 0.435 nan 8.230 nan 0.000 0.672 148 R N 1.734 121.875 120.500 -0.597 0.000 2.193 148 R HA -0.062 4.261 4.340 -0.029 0.000 0.229 148 R C 0.719 176.628 176.300 -0.653 0.000 1.110 148 R CA 1.792 57.169 56.100 -1.204 0.000 0.988 148 R CB -0.361 29.394 30.300 -0.909 0.000 0.871 148 R HN 0.382 nan 8.270 nan 0.000 0.458 149 E N 1.039 121.010 120.200 -0.383 0.000 2.474 149 E HA 0.105 4.438 4.350 -0.029 0.000 0.195 149 E C -0.037 176.423 176.600 -0.233 0.000 1.039 149 E CA 0.095 56.345 56.400 -0.249 0.000 0.881 149 E CB 0.260 29.849 29.700 -0.185 0.000 0.970 149 E HN 0.340 nan 8.360 nan 0.000 0.486 150 Q N 0.973 120.576 119.800 -0.329 0.000 2.299 150 Q HA 0.146 4.469 4.340 -0.029 0.000 0.246 150 Q C -1.532 174.230 176.000 -0.397 0.000 0.935 150 Q CA -1.895 53.616 55.803 -0.487 0.000 0.887 150 Q CB 0.572 28.672 28.738 -1.063 0.000 1.223 150 Q HN -0.060 nan 8.270 nan 0.000 0.439 151 P HA -0.119 nan 4.420 nan 0.000 0.226 151 P C 0.494 177.795 177.300 0.002 0.000 1.153 151 P CA 1.249 64.300 63.100 -0.082 0.000 0.777 151 P CB 0.000 31.707 31.700 0.011 0.000 0.794 152 Y N -4.284 116.083 120.300 0.111 0.000 2.468 152 Y HA 0.248 4.784 4.550 -0.023 0.000 0.268 152 Y C 2.117 178.079 175.900 0.104 0.000 1.177 152 Y CA -1.636 56.521 58.100 0.095 0.000 1.265 152 Y CB -1.632 36.915 38.460 0.145 0.000 1.103 152 Y HN -0.239 nan 8.280 nan 0.000 0.522 153 Y N 1.791 122.066 120.300 -0.042 0.000 2.040 153 Y HA -0.312 4.225 4.550 -0.021 0.000 0.275 153 Y C 2.161 178.099 175.900 0.065 0.000 1.171 153 Y CA 2.121 60.234 58.100 0.021 0.000 1.123 153 Y CB -0.703 37.719 38.460 -0.064 0.000 0.963 153 Y HN 0.344 nan 8.280 nan 0.000 0.493 154 L N 0.859 122.027 121.223 -0.092 0.000 2.141 154 L HA -0.156 4.166 4.340 -0.029 0.000 0.209 154 L C 1.938 178.713 176.870 -0.159 0.000 1.094 154 L CA 1.769 56.488 54.840 -0.201 0.000 0.763 154 L CB -1.000 40.992 42.059 -0.112 0.000 0.908 154 L HN 0.173 nan 8.230 nan 0.000 0.437 155 N N -0.020 118.578 118.700 -0.170 0.000 2.061 155 N HA -0.230 4.492 4.740 -0.029 0.000 0.193 155 N C 1.895 177.225 175.510 -0.301 0.000 1.030 155 N CA 1.998 54.792 53.050 -0.426 0.000 0.856 155 N CB -0.481 37.553 38.487 -0.754 0.000 1.023 155 N HN 0.394 nan 8.380 nan 0.000 0.424 156 L N 0.633 121.836 121.223 -0.033 0.000 2.027 156 L HA -0.094 4.228 4.340 -0.029 0.000 0.206 156 L C 2.244 179.272 176.870 0.263 0.000 1.074 156 L CA 0.872 55.830 54.840 0.197 0.000 0.745 156 L CB -0.433 41.797 42.059 0.285 0.000 0.898 156 L HN 0.126 nan 8.230 nan 0.000 0.433 157 I N -0.114 120.501 120.570 0.075 0.000 2.151 157 I HA -0.338 3.814 4.170 -0.029 0.000 0.243 157 I C 2.444 178.682 176.117 0.201 0.000 1.080 157 I CA 1.597 62.975 61.300 0.131 0.000 1.339 157 I CB -0.323 37.606 38.000 -0.118 0.000 1.039 157 I HN 0.321 nan 8.210 nan 0.000 0.409 158 E N 0.251 120.488 120.200 0.061 0.000 2.150 158 E HA -0.221 4.111 4.350 -0.029 0.000 0.193 158 E C 2.070 178.744 176.600 0.123 0.000 0.985 158 E CA 0.831 57.263 56.400 0.054 0.000 0.814 158 E CB -0.048 29.635 29.700 -0.028 0.000 0.752 158 E HN 0.311 nan 8.360 nan 0.000 0.466 159 L N 0.065 121.374 121.223 0.144 0.000 2.027 159 L HA -0.120 4.202 4.340 -0.029 0.000 0.206 159 L C 1.877 178.827 176.870 0.133 0.000 1.074 159 L CA 1.627 56.561 54.840 0.156 0.000 0.745 159 L CB -0.431 41.725 42.059 0.162 0.000 0.898 159 L HN -0.005 nan 8.230 nan 0.000 0.433 160 F N -0.632 119.425 119.950 0.179 0.000 2.134 160 F HA -0.203 4.308 4.527 -0.027 0.000 0.299 160 F C 2.247 178.232 175.800 0.308 0.000 1.097 160 F CA 1.591 59.720 58.000 0.215 0.000 1.264 160 F CB -0.543 38.515 39.000 0.096 0.000 1.001 160 F HN 0.028 nan 8.300 nan 0.000 0.479 161 L N -0.752 120.752 121.223 0.468 0.000 2.027 161 L HA -0.205 4.118 4.340 -0.029 0.000 0.206 161 L C 2.507 179.535 176.870 0.264 0.000 1.074 161 L CA 1.278 56.312 54.840 0.324 0.000 0.745 161 L CB -0.634 41.517 42.059 0.154 0.000 0.898 161 L HN 0.108 nan 8.230 nan 0.000 0.433 162 Q N -0.034 119.890 119.800 0.207 0.000 2.079 162 Q HA -0.139 4.183 4.340 -0.029 0.000 0.200 162 Q C 2.235 178.340 176.000 0.176 0.000 0.974 162 Q CA 2.001 57.912 55.803 0.180 0.000 0.840 162 Q CB -0.154 28.654 28.738 0.118 0.000 0.898 162 Q HN 0.296 nan 8.270 nan 0.000 0.430 163 S N -0.122 115.682 115.700 0.173 0.000 2.374 163 S HA -0.175 4.277 4.470 -0.029 0.000 0.227 163 S C 2.017 176.744 174.600 0.213 0.000 1.037 163 S CA 1.344 59.646 58.200 0.170 0.000 1.024 163 S CB -0.410 62.882 63.200 0.152 0.000 0.861 163 S HN 0.452 nan 8.310 nan 0.000 0.456 164 S N 0.287 116.198 115.700 0.351 0.000 2.368 164 S HA -0.079 4.373 4.470 -0.029 0.000 0.224 164 S C 1.630 176.466 174.600 0.393 0.000 1.029 164 S CA 1.097 59.614 58.200 0.527 0.000 0.988 164 S CB -0.488 63.069 63.200 0.594 0.000 0.838 164 S HN 0.644 nan 8.310 nan 0.000 0.462 165 Y N 2.463 122.882 120.300 0.197 0.000 2.128 165 Y HA -0.228 4.305 4.550 -0.029 0.000 0.284 165 Y C 2.337 178.287 175.900 0.084 0.000 1.154 165 Y CA 1.760 59.936 58.100 0.127 0.000 1.149 165 Y CB -0.739 37.765 38.460 0.074 0.000 0.976 165 Y HN 0.243 nan 8.280 nan 0.000 0.505 166 Q N -0.803 118.924 119.800 -0.123 0.000 2.096 166 Q HA -0.175 4.147 4.340 -0.029 0.000 0.204 166 Q C 2.154 178.107 176.000 -0.079 0.000 0.982 166 Q CA 2.436 58.128 55.803 -0.186 0.000 0.850 166 Q CB -0.320 28.165 28.738 -0.423 0.000 0.901 166 Q HN 0.446 nan 8.270 nan 0.000 0.422 167 T N 0.869 115.341 114.554 -0.137 0.000 2.746 167 T HA -0.150 4.182 4.350 -0.029 0.000 0.267 167 T C 1.373 175.898 174.700 -0.291 0.000 1.039 167 T CA 1.467 63.352 62.100 -0.358 0.000 1.142 167 T CB -0.150 68.139 68.868 -0.964 0.000 0.866 167 T HN 0.347 nan 8.240 nan 0.000 0.444 168 E N 0.467 120.597 120.200 -0.116 0.000 2.204 168 E HA -0.012 4.320 4.350 -0.029 0.000 0.194 168 E C 2.031 178.566 176.600 -0.108 0.000 0.989 168 E CA 0.495 56.889 56.400 -0.010 0.000 0.824 168 E CB -0.067 29.722 29.700 0.149 0.000 0.756 168 E HN 0.332 nan 8.360 nan 0.000 0.477 169 I N 0.812 121.238 120.570 -0.241 0.000 2.252 169 I HA -0.118 4.034 4.170 -0.029 0.000 0.245 169 I C 2.424 178.440 176.117 -0.168 0.000 1.102 169 I CA 1.314 62.450 61.300 -0.273 0.000 1.385 169 I CB -1.400 36.316 38.000 -0.473 0.000 1.064 169 I HN 0.149 nan 8.210 nan 0.000 0.414 170 G N 0.231 108.992 108.800 -0.065 0.000 2.418 170 G HA2 -0.237 3.706 3.960 -0.029 0.000 0.217 170 G HA3 -0.237 3.706 3.960 -0.029 0.000 0.217 170 G C 1.510 176.383 174.900 -0.046 0.000 1.158 170 G CA 0.250 45.353 45.100 0.006 0.000 0.771 170 G HN 0.304 nan 8.290 nan 0.000 0.545 171 Q N 0.292 120.045 119.800 -0.079 0.000 2.135 171 Q HA -0.091 4.232 4.340 -0.029 0.000 0.204 171 Q C 2.817 178.799 176.000 -0.031 0.000 0.981 171 Q CA 1.647 57.416 55.803 -0.056 0.000 0.856 171 Q CB -0.979 27.730 28.738 -0.048 0.000 0.902 171 Q HN 0.445 nan 8.270 nan 0.000 0.425 172 T N 1.760 116.290 114.554 -0.040 0.000 2.684 172 T HA -0.107 4.225 4.350 -0.029 0.000 0.267 172 T C 2.076 176.761 174.700 -0.024 0.000 1.036 172 T CA 1.000 63.082 62.100 -0.030 0.000 1.148 172 T CB -0.247 68.594 68.868 -0.045 0.000 0.863 172 T HN 0.184 nan 8.240 nan 0.000 0.436 173 L N 0.697 121.897 121.223 -0.039 0.000 2.056 173 L HA -0.104 4.218 4.340 -0.029 0.000 0.207 173 L C 2.531 179.410 176.870 0.015 0.000 1.078 173 L CA 1.559 56.389 54.840 -0.018 0.000 0.749 173 L CB -0.648 41.390 42.059 -0.035 0.000 0.901 173 L HN 0.293 nan 8.230 nan 0.000 0.433 174 D N 0.396 120.800 120.400 0.006 0.000 2.126 174 D HA -0.241 4.382 4.640 -0.029 0.000 0.190 174 D C 2.189 178.514 176.300 0.042 0.000 1.001 174 D CA 1.674 55.686 54.000 0.021 0.000 0.841 174 D CB -0.011 40.791 40.800 0.002 0.000 0.949 174 D HN 0.204 nan 8.370 nan 0.000 0.446 175 L N -0.301 120.939 121.223 0.028 0.000 2.131 175 L HA -0.021 4.302 4.340 -0.029 0.000 0.206 175 L C 2.590 179.489 176.870 0.048 0.000 1.087 175 L CA 0.283 55.145 54.840 0.035 0.000 0.767 175 L CB -0.351 41.719 42.059 0.018 0.000 0.917 175 L HN 0.178 nan 8.230 nan 0.000 0.441 176 L N -0.441 120.806 121.223 0.041 0.000 2.042 176 L HA -0.211 4.111 4.340 -0.029 0.000 0.210 176 L C 2.312 179.229 176.870 0.077 0.000 1.076 176 L CA 1.587 56.455 54.840 0.046 0.000 0.749 176 L CB -0.696 41.380 42.059 0.030 0.000 0.893 176 L HN 0.276 nan 8.230 nan 0.000 0.432 177 T N -1.092 113.528 114.554 0.110 0.000 3.100 177 T HA 0.185 4.518 4.350 -0.029 0.000 0.253 177 T C 0.829 175.704 174.700 0.293 0.000 1.118 177 T CA 0.714 62.926 62.100 0.186 0.000 1.058 177 T CB 0.113 69.108 68.868 0.212 0.000 0.953 177 T HN 0.308 nan 8.240 nan 0.000 0.515 178 A N 2.878 125.825 122.820 0.212 0.000 3.214 178 A HA 0.475 4.778 4.320 -0.029 0.000 0.304 178 A C -2.728 174.945 177.584 0.148 0.000 0.969 178 A CA -1.370 50.808 52.037 0.235 0.000 0.986 178 A CB 0.370 19.475 19.000 0.175 0.000 1.073 178 A HN 0.121 nan 8.150 nan 0.000 0.487 179 P HA 0.106 nan 4.420 nan 0.000 0.281 179 P C -0.317 177.026 177.300 0.071 0.000 1.252 179 P CA -0.059 63.086 63.100 0.075 0.000 0.778 179 P CB 0.735 32.468 31.700 0.054 0.000 0.895 180 Q N 2.577 122.407 119.800 0.050 0.000 2.286 180 Q HA 0.225 4.547 4.340 -0.029 0.000 0.290 180 Q C 1.044 177.063 176.000 0.031 0.000 1.049 180 Q CA 0.957 56.782 55.803 0.037 0.000 0.923 180 Q CB -0.525 28.227 28.738 0.023 0.000 1.183 180 Q HN 0.855 nan 8.270 nan 0.000 0.383 181 G N 3.678 112.496 108.800 0.030 0.000 2.179 181 G HA2 -0.324 3.619 3.960 -0.029 0.000 0.260 181 G HA3 -0.324 3.619 3.960 -0.029 0.000 0.260 181 G C 0.065 174.981 174.900 0.027 0.000 0.977 181 G CA 0.318 45.432 45.100 0.023 0.000 0.641 181 G HN 0.759 nan 8.290 nan 0.000 0.533 182 N N 0.336 119.058 118.700 0.037 0.000 2.841 182 N HA 0.372 5.095 4.740 -0.029 0.000 0.257 182 N C 0.046 175.568 175.510 0.021 0.000 1.396 182 N CA -0.284 52.781 53.050 0.024 0.000 0.823 182 N CB 1.091 39.590 38.487 0.021 0.000 1.162 182 N HN 0.073 nan 8.380 nan 0.000 0.503 183 V N 2.195 122.121 119.914 0.021 0.000 2.599 183 V HA -0.023 4.080 4.120 -0.029 0.000 0.300 183 V C -0.176 175.874 176.094 -0.073 0.000 1.034 183 V CA 0.837 63.136 62.300 -0.002 0.000 1.115 183 V CB 1.003 32.831 31.823 0.008 0.000 0.934 183 V HN 0.589 nan 8.190 nan 0.000 0.485 184 D N 4.280 124.564 120.400 -0.194 0.000 2.319 184 D HA 0.232 4.855 4.640 -0.029 0.000 0.237 184 D C 0.434 176.468 176.300 -0.444 0.000 1.353 184 D CA -0.441 53.425 54.000 -0.223 0.000 0.992 184 D CB 0.976 41.686 40.800 -0.149 0.000 1.368 184 D HN 0.313 nan 8.370 nan 0.000 0.564 185 L N 2.394 123.396 121.223 -0.368 0.000 2.376 185 L HA -0.036 4.286 4.340 -0.029 0.000 0.219 185 L C 2.445 179.116 176.870 -0.332 0.000 1.133 185 L CA 0.697 55.226 54.840 -0.518 0.000 0.816 185 L CB -0.281 41.549 42.059 -0.381 0.000 0.933 185 L HN 0.460 nan 8.230 nan 0.000 0.449 186 V N -2.344 117.478 119.914 -0.154 0.000 2.809 186 V HA -0.157 3.946 4.120 -0.029 0.000 0.256 186 V C 2.422 178.476 176.094 -0.067 0.000 1.080 186 V CA 1.013 63.286 62.300 -0.044 0.000 1.102 186 V CB -0.624 31.197 31.823 -0.003 0.000 0.705 186 V HN 0.370 nan 8.190 nan 0.000 0.475 187 R N 0.096 120.495 120.500 -0.169 0.000 2.117 187 R HA -0.016 4.306 4.340 -0.029 0.000 0.243 187 R C 0.864 177.222 176.300 0.097 0.000 1.143 187 R CA 1.576 57.623 56.100 -0.087 0.000 0.968 187 R CB -0.469 29.724 30.300 -0.179 0.000 0.863 187 R HN 0.585 nan 8.270 nan 0.000 0.444 188 F N 2.179 122.129 119.950 -0.000 0.000 2.619 188 F HA 0.052 4.561 4.527 -0.029 0.000 0.350 188 F C 0.751 176.547 175.800 -0.008 0.000 1.259 188 F CA -0.733 57.262 58.000 -0.007 0.000 1.204 188 F CB 0.037 38.990 39.000 -0.077 0.000 1.556 188 F HN 0.042 nan 8.300 nan 0.000 0.650 189 T N -2.734 111.943 114.554 0.205 0.000 2.950 189 T HA 0.224 4.557 4.350 -0.029 0.000 0.288 189 T C 1.078 175.858 174.700 0.133 0.000 1.035 189 T CA -0.895 61.279 62.100 0.123 0.000 1.028 189 T CB 2.207 71.134 68.868 0.098 0.000 1.109 189 T HN 0.243 nan 8.240 nan 0.000 0.514 190 E N 0.595 120.848 120.200 0.088 0.000 2.085 190 E HA -0.157 4.176 4.350 -0.029 0.000 0.194 190 E C 1.874 178.580 176.600 0.176 0.000 0.994 190 E CA 1.320 57.792 56.400 0.120 0.000 0.801 190 E CB -0.153 29.588 29.700 0.069 0.000 0.743 190 E HN 0.758 nan 8.360 nan 0.000 0.453 191 K N 0.490 120.968 120.400 0.130 0.000 2.002 191 K HA -0.209 4.094 4.320 -0.029 0.000 0.209 191 K C 2.272 178.952 176.600 0.133 0.000 1.048 191 K CA 1.453 57.813 56.287 0.121 0.000 0.930 191 K CB -0.044 32.510 32.500 0.090 0.000 0.714 191 K HN -0.161 nan 8.250 nan 0.000 0.438 192 R N 0.183 120.765 120.500 0.136 0.000 2.094 192 R HA -0.221 4.101 4.340 -0.029 0.000 0.239 192 R C 2.160 178.550 176.300 0.150 0.000 1.137 192 R CA 2.028 58.210 56.100 0.137 0.000 0.943 192 R CB -1.204 29.189 30.300 0.156 0.000 0.850 192 R HN 0.391 nan 8.270 nan 0.000 0.433 193 Y N 1.012 121.364 120.300 0.086 0.000 2.128 193 Y HA -0.235 4.298 4.550 -0.029 0.000 0.284 193 Y C 1.797 177.761 175.900 0.106 0.000 1.154 193 Y CA 2.208 60.360 58.100 0.085 0.000 1.149 193 Y CB -0.081 38.427 38.460 0.080 0.000 0.976 193 Y HN 0.075 nan 8.280 nan 0.000 0.505 194 K N -0.646 119.843 120.400 0.149 0.000 2.097 194 K HA -0.117 4.185 4.320 -0.029 0.000 0.205 194 K C 2.239 178.857 176.600 0.030 0.000 1.050 194 K CA 1.394 57.736 56.287 0.092 0.000 0.938 194 K CB -0.149 32.455 32.500 0.173 0.000 0.718 194 K HN 0.244 nan 8.250 nan 0.000 0.442 195 S N 1.323 117.066 115.700 0.071 0.000 2.368 195 S HA -0.070 4.383 4.470 -0.029 0.000 0.224 195 S C 1.970 176.647 174.600 0.130 0.000 1.029 195 S CA 0.897 59.180 58.200 0.139 0.000 0.988 195 S CB -0.185 63.084 63.200 0.116 0.000 0.838 195 S HN 0.184 nan 8.310 nan 0.000 0.462 196 I N 1.879 122.450 120.570 0.001 0.000 2.118 196 I HA -0.217 3.936 4.170 -0.029 0.000 0.241 196 I C 2.486 178.579 176.117 -0.039 0.000 1.070 196 I CA 1.531 62.812 61.300 -0.032 0.000 1.327 196 I CB -0.636 37.306 38.000 -0.098 0.000 1.034 196 I HN 0.268 nan 8.210 nan 0.000 0.405 197 V N -1.314 118.484 119.914 -0.194 0.000 2.548 197 V HA -0.199 3.904 4.120 -0.029 0.000 0.249 197 V C 2.423 178.490 176.094 -0.044 0.000 1.055 197 V CA 1.563 63.767 62.300 -0.161 0.000 1.065 197 V CB -0.891 30.739 31.823 -0.322 0.000 0.681 197 V HN 0.385 nan 8.190 nan 0.000 0.462 198 K N -0.400 119.978 120.400 -0.036 0.000 2.020 198 K HA -0.228 4.075 4.320 -0.029 0.000 0.212 198 K C 2.124 178.633 176.600 -0.150 0.000 1.050 198 K CA 2.566 58.767 56.287 -0.144 0.000 0.929 198 K CB -0.450 31.982 32.500 -0.113 0.000 0.714 198 K HN 0.590 nan 8.250 nan 0.000 0.443 199 Y N 0.684 121.048 120.300 0.107 0.000 2.206 199 Y HA -0.110 4.423 4.550 -0.029 0.000 0.292 199 Y C 2.314 178.271 175.900 0.093 0.000 1.123 199 Y CA 1.764 59.996 58.100 0.220 0.000 1.142 199 Y CB -0.043 38.471 38.460 0.089 0.000 1.006 199 Y HN 0.178 nan 8.280 nan 0.000 0.518 200 K N -1.497 118.978 120.400 0.125 0.000 2.296 200 K HA 0.006 4.308 4.320 -0.029 0.000 0.200 200 K C 1.037 177.639 176.600 0.002 0.000 1.048 200 K CA 1.887 58.157 56.287 -0.027 0.000 0.966 200 K CB -0.116 32.359 32.500 -0.042 0.000 0.754 200 K HN 0.091 nan 8.250 nan 0.000 0.466 201 T N -0.463 114.171 114.554 0.133 0.000 3.176 201 T HA 0.263 4.596 4.350 -0.029 0.000 0.259 201 T C 1.860 176.674 174.700 0.191 0.000 0.978 201 T CA 0.215 62.477 62.100 0.270 0.000 1.050 201 T CB 0.031 69.031 68.868 0.222 0.000 1.136 201 T HN 0.257 nan 8.240 nan 0.000 0.465 202 A N 1.241 124.097 122.820 0.059 0.000 1.892 202 A HA -0.048 4.254 4.320 -0.029 0.000 0.218 202 A C 1.873 179.409 177.584 -0.079 0.000 1.188 202 A CA 1.730 53.740 52.037 -0.044 0.000 0.631 202 A CB -1.131 17.698 19.000 -0.284 0.000 0.822 202 A HN 0.471 nan 8.150 nan 0.000 0.447 203 F N -1.200 118.802 119.950 0.086 0.000 2.113 203 F HA -0.146 4.364 4.527 -0.029 0.000 0.297 203 F C 2.349 178.250 175.800 0.168 0.000 1.103 203 F CA 1.723 59.801 58.000 0.131 0.000 1.248 203 F CB -0.669 38.367 39.000 0.059 0.000 0.999 203 F HN 0.536 nan 8.300 nan 0.000 0.475 204 Y N -2.326 118.025 120.300 0.085 0.000 2.482 204 Y HA 0.275 4.807 4.550 -0.030 0.000 0.270 204 Y C 1.872 177.661 175.900 -0.185 0.000 1.152 204 Y CA 0.334 58.417 58.100 -0.028 0.000 1.292 204 Y CB -0.429 38.005 38.460 -0.043 0.000 1.070 204 Y HN -0.108 nan 8.280 nan 0.000 0.528 205 S N 0.041 115.355 115.700 -0.643 0.000 2.412 205 S HA 0.130 4.583 4.470 -0.029 0.000 0.223 205 S C 0.905 174.804 174.600 -1.170 0.000 1.048 205 S CA 1.102 58.577 58.200 -1.208 0.000 0.954 205 S CB -0.170 62.091 63.200 -1.565 0.000 0.840 205 S HN 0.542 nan 8.310 nan 0.000 0.503 206 F N -1.680 118.164 119.950 -0.177 0.000 2.640 206 F HA 0.355 4.865 4.527 -0.029 0.000 0.285 206 F C 1.804 177.589 175.800 -0.026 0.000 1.031 206 F CA -0.569 57.367 58.000 -0.108 0.000 1.240 206 F CB -0.676 38.282 39.000 -0.071 0.000 1.011 206 F HN 0.082 nan 8.300 nan 0.000 0.656 207 Y N 1.774 122.133 120.300 0.098 0.000 2.097 207 Y HA -0.237 4.296 4.550 -0.029 0.000 0.282 207 Y C 2.356 178.279 175.900 0.038 0.000 1.152 207 Y CA 1.574 59.722 58.100 0.080 0.000 1.136 207 Y CB -0.685 37.839 38.460 0.107 0.000 0.975 207 Y HN 0.068 nan 8.280 nan 0.000 0.498 208 L N 1.703 122.841 121.223 -0.142 0.000 1.963 208 L HA -0.166 4.157 4.340 -0.029 0.000 0.220 208 L C -0.650 176.021 176.870 -0.332 0.000 1.076 208 L CA 2.688 57.357 54.840 -0.284 0.000 0.772 208 L CB -1.995 39.948 42.059 -0.195 0.000 0.892 208 L HN 0.180 nan 8.230 nan 0.000 0.435 209 P HA -0.144 nan 4.420 nan 0.000 0.217 209 P C 2.128 179.318 177.300 -0.184 0.000 1.151 209 P CA 1.489 64.478 63.100 -0.184 0.000 0.828 209 P CB -0.153 31.451 31.700 -0.161 0.000 0.788 210 I N 0.687 121.137 120.570 -0.199 0.000 2.163 210 I HA -0.168 3.984 4.170 -0.029 0.000 0.240 210 I C 2.611 178.554 176.117 -0.290 0.000 1.081 210 I CA 1.493 62.662 61.300 -0.218 0.000 1.353 210 I CB -1.962 35.931 38.000 -0.179 0.000 1.054 210 I HN -0.072 nan 8.210 nan 0.000 0.407 211 A N 1.000 123.550 122.820 -0.450 0.000 1.948 211 A HA -0.222 4.081 4.320 -0.029 0.000 0.220 211 A C 2.563 180.016 177.584 -0.218 0.000 1.177 211 A CA 2.368 54.120 52.037 -0.475 0.000 0.636 211 A CB -0.833 17.640 19.000 -0.878 0.000 0.815 211 A HN 0.457 nan 8.150 nan 0.000 0.449 212 A N -0.337 122.401 122.820 -0.137 0.000 1.877 212 A HA 0.159 4.462 4.320 -0.029 0.000 0.216 212 A C 2.529 180.110 177.584 -0.005 0.000 1.186 212 A CA 2.193 54.248 52.037 0.031 0.000 0.620 212 A CB -1.039 17.976 19.000 0.024 0.000 0.822 212 A HN 1.110 nan 8.150 nan 0.000 0.443 213 A N -0.597 122.187 122.820 -0.060 0.000 1.898 213 A HA -0.077 4.226 4.320 -0.029 0.000 0.216 213 A C 2.236 179.807 177.584 -0.021 0.000 1.181 213 A CA 1.726 53.762 52.037 -0.003 0.000 0.620 213 A CB -0.586 18.408 19.000 -0.010 0.000 0.819 213 A HN 0.530 nan 8.150 nan 0.000 0.442 214 M N -1.746 117.774 119.600 -0.134 0.000 2.110 214 M HA -0.266 4.197 4.480 -0.029 0.000 0.257 214 M C 2.223 178.501 176.300 -0.036 0.000 1.071 214 M CA 2.251 57.449 55.300 -0.171 0.000 1.096 214 M CB -0.836 31.512 32.600 -0.421 0.000 1.300 214 M HN 0.568 nan 8.290 nan 0.000 0.411 215 Y N -0.142 120.208 120.300 0.084 0.000 2.165 215 Y HA -0.236 4.298 4.550 -0.028 0.000 0.286 215 Y C 2.505 178.364 175.900 -0.069 0.000 1.155 215 Y CA 1.181 59.329 58.100 0.080 0.000 1.164 215 Y CB -0.329 38.175 38.460 0.074 0.000 0.978 215 Y HN 0.228 nan 8.280 nan 0.000 0.513 216 M N -0.842 118.672 119.600 -0.143 0.000 2.358 216 M HA -0.158 4.304 4.480 -0.029 0.000 0.264 216 M C 2.007 178.347 176.300 0.067 0.000 1.064 216 M CA 1.369 56.360 55.300 -0.515 0.000 1.093 216 M CB -0.181 32.141 32.600 -0.463 0.000 1.401 216 M HN 0.268 nan 8.290 nan 0.000 0.440 217 A N -0.335 122.551 122.820 0.110 0.000 2.275 217 A HA 0.439 4.742 4.320 -0.029 0.000 0.212 217 A C 1.670 179.316 177.584 0.104 0.000 1.201 217 A CA 0.635 52.720 52.037 0.080 0.000 0.843 217 A CB -0.616 18.365 19.000 -0.032 0.000 0.873 217 A HN 0.620 nan 8.150 nan 0.000 0.492 218 G N -0.571 108.334 108.800 0.175 0.000 2.179 218 G HA2 -0.244 3.698 3.960 -0.029 0.000 0.260 218 G HA3 -0.244 3.698 3.960 -0.029 0.000 0.260 218 G C 0.153 175.152 174.900 0.166 0.000 0.977 218 G CA 0.316 45.533 45.100 0.195 0.000 0.641 218 G HN 0.523 nan 8.290 nan 0.000 0.533 219 I N 2.277 122.923 120.570 0.127 0.000 2.311 219 I HA 0.295 4.448 4.170 -0.029 0.000 0.297 219 I C 0.781 177.029 176.117 0.219 0.000 1.131 219 I CA 0.278 61.640 61.300 0.103 0.000 1.289 219 I CB 0.683 38.676 38.000 -0.012 0.000 1.446 219 I HN 0.252 nan 8.210 nan 0.000 0.524 220 D N 3.220 123.788 120.400 0.280 0.000 2.500 220 D HA 0.087 4.710 4.640 -0.029 0.000 0.217 220 D C 0.873 177.349 176.300 0.294 0.000 1.159 220 D CA -0.276 53.951 54.000 0.378 0.000 0.828 220 D CB 0.088 41.136 40.800 0.414 0.000 1.039 220 D HN 0.354 nan 8.370 nan 0.000 0.512 221 G N 0.895 109.846 108.800 0.251 0.000 2.321 221 G HA2 -0.067 3.876 3.960 -0.029 0.000 0.237 221 G HA3 -0.067 3.876 3.960 -0.029 0.000 0.237 221 G C 0.716 175.758 174.900 0.237 0.000 1.282 221 G CA -0.223 44.995 45.100 0.196 0.000 0.886 221 G HN 0.096 nan 8.290 nan 0.000 0.528 222 E N 1.086 121.383 120.200 0.160 0.000 2.038 222 E HA -0.183 4.150 4.350 -0.029 0.000 0.195 222 E C 2.278 178.971 176.600 0.155 0.000 1.000 222 E CA 1.235 57.722 56.400 0.145 0.000 0.803 222 E CB 0.000 29.760 29.700 0.099 0.000 0.750 222 E HN 0.598 nan 8.360 nan 0.000 0.448 223 K N 0.762 121.234 120.400 0.120 0.000 2.097 223 K HA -0.185 4.118 4.320 -0.029 0.000 0.205 223 K C 1.845 178.505 176.600 0.100 0.000 1.050 223 K CA 1.179 57.524 56.287 0.097 0.000 0.938 223 K CB 0.124 32.672 32.500 0.080 0.000 0.718 223 K HN -0.022 nan 8.250 nan 0.000 0.442 224 E N -0.398 119.870 120.200 0.113 0.000 2.106 224 E HA -0.134 4.199 4.350 -0.029 0.000 0.192 224 E C 1.932 178.553 176.600 0.035 0.000 0.984 224 E CA 1.121 57.563 56.400 0.070 0.000 0.806 224 E CB -0.164 29.568 29.700 0.053 0.000 0.750 224 E HN 0.402 nan 8.360 nan 0.000 0.458 225 H N -0.606 118.503 119.070 0.064 0.000 2.395 225 H HA 0.079 4.618 4.556 -0.029 0.000 0.299 225 H C 1.974 177.356 175.328 0.091 0.000 1.070 225 H CA 1.201 57.318 56.048 0.114 0.000 1.356 225 H CB 0.038 29.880 29.762 0.134 0.000 1.401 225 H HN 0.218 nan 8.280 nan 0.000 0.524 226 A N 1.592 124.492 122.820 0.132 0.000 1.933 226 A HA -0.196 4.107 4.320 -0.029 0.000 0.218 226 A C 2.200 179.724 177.584 -0.101 0.000 1.175 226 A CA 1.576 53.615 52.037 0.004 0.000 0.628 226 A CB -0.258 18.747 19.000 0.010 0.000 0.814 226 A HN 0.372 nan 8.150 nan 0.000 0.444 227 N N 0.491 119.151 118.700 -0.067 0.000 2.142 227 N HA -0.076 4.646 4.740 -0.029 0.000 0.186 227 N C 1.911 177.315 175.510 -0.177 0.000 1.023 227 N CA 1.594 54.548 53.050 -0.160 0.000 0.852 227 N CB -0.664 37.856 38.487 0.056 0.000 0.998 227 N HN 0.454 nan 8.380 nan 0.000 0.424 228 A N 1.413 124.233 122.820 -0.000 0.000 1.883 228 A HA -0.164 4.139 4.320 -0.029 0.000 0.217 228 A C 2.155 179.797 177.584 0.097 0.000 1.186 228 A CA 1.483 53.604 52.037 0.139 0.000 0.624 228 A CB -0.539 18.598 19.000 0.227 0.000 0.822 228 A HN 0.232 nan 8.150 nan 0.000 0.444 229 K N -0.393 120.041 120.400 0.056 0.000 2.059 229 K HA -0.213 4.089 4.320 -0.029 0.000 0.212 229 K C 2.064 178.551 176.600 -0.188 0.000 1.050 229 K CA 1.781 58.010 56.287 -0.096 0.000 0.927 229 K CB -0.111 32.234 32.500 -0.257 0.000 0.714 229 K HN 0.262 nan 8.250 nan 0.000 0.447 230 K N 0.407 120.610 120.400 -0.328 0.000 2.103 230 K HA -0.145 4.158 4.320 -0.029 0.000 0.207 230 K C 2.075 178.484 176.600 -0.319 0.000 1.048 230 K CA 1.331 57.353 56.287 -0.442 0.000 0.930 230 K CB -0.186 31.710 32.500 -1.007 0.000 0.716 230 K HN 0.267 nan 8.250 nan 0.000 0.444 231 I N 0.455 120.842 120.570 -0.304 0.000 2.296 231 I HA -0.206 3.947 4.170 -0.029 0.000 0.242 231 I C 2.216 178.264 176.117 -0.114 0.000 1.087 231 I CA 0.724 61.871 61.300 -0.254 0.000 1.393 231 I CB -0.200 37.524 38.000 -0.459 0.000 1.093 231 I HN -0.025 nan 8.210 nan 0.000 0.421 232 L N 0.272 121.492 121.223 -0.006 0.000 2.201 232 L HA -0.159 4.164 4.340 -0.029 0.000 0.212 232 L C 2.426 179.320 176.870 0.039 0.000 1.105 232 L CA 0.970 55.866 54.840 0.094 0.000 0.775 232 L CB -0.383 41.836 42.059 0.267 0.000 0.913 232 L HN 0.281 nan 8.230 nan 0.000 0.440 233 L N -0.769 120.421 121.223 -0.055 0.000 2.109 233 L HA -0.124 4.198 4.340 -0.029 0.000 0.207 233 L C 2.679 179.516 176.870 -0.054 0.000 1.086 233 L CA 0.946 55.704 54.840 -0.136 0.000 0.760 233 L CB -0.409 41.488 42.059 -0.271 0.000 0.910 233 L HN 0.303 nan 8.230 nan 0.000 0.437 234 E N -0.009 120.171 120.200 -0.033 0.000 2.047 234 E HA -0.200 4.132 4.350 -0.029 0.000 0.191 234 E C 2.245 178.889 176.600 0.073 0.000 0.987 234 E CA 1.172 57.601 56.400 0.048 0.000 0.799 234 E CB -0.171 29.564 29.700 0.058 0.000 0.752 234 E HN 0.491 nan 8.360 nan 0.000 0.449 235 M N 0.147 119.726 119.600 -0.036 0.000 2.082 235 M HA -0.162 4.301 4.480 -0.029 0.000 0.258 235 M C 2.387 178.543 176.300 -0.239 0.000 1.069 235 M CA 1.934 57.131 55.300 -0.172 0.000 1.102 235 M CB -0.692 31.639 32.600 -0.448 0.000 1.336 235 M HN 0.149 nan 8.290 nan 0.000 0.404 236 G N -0.494 108.252 108.800 -0.090 0.000 2.408 236 G HA2 -0.226 3.716 3.960 -0.029 0.000 0.217 236 G HA3 -0.226 3.716 3.960 -0.029 0.000 0.217 236 G C 1.324 176.418 174.900 0.325 0.000 1.150 236 G CA 0.918 46.270 45.100 0.421 0.000 0.776 236 G HN 0.563 nan 8.290 nan 0.000 0.542 237 E N -0.275 120.040 120.200 0.193 0.000 2.038 237 E HA -0.199 4.134 4.350 -0.029 0.000 0.195 237 E C 2.093 178.840 176.600 0.245 0.000 1.000 237 E CA 1.111 57.628 56.400 0.194 0.000 0.803 237 E CB -0.321 29.492 29.700 0.189 0.000 0.750 237 E HN 0.377 nan 8.360 nan 0.000 0.448 238 F N 0.696 120.755 119.950 0.181 0.000 2.095 238 F HA -0.240 4.269 4.527 -0.029 0.000 0.298 238 F C 2.007 177.874 175.800 0.112 0.000 1.104 238 F CA 1.827 59.935 58.000 0.179 0.000 1.232 238 F CB -0.662 38.394 39.000 0.092 0.000 0.987 238 F HN 0.135 nan 8.300 nan 0.000 0.475 239 F N 0.987 120.851 119.950 -0.143 0.000 2.202 239 F HA -0.207 4.303 4.527 -0.028 0.000 0.301 239 F C 2.413 178.110 175.800 -0.172 0.000 1.082 239 F CA 1.886 59.781 58.000 -0.175 0.000 1.313 239 F CB -0.474 38.707 39.000 0.302 0.000 1.024 239 F HN 0.145 nan 8.300 nan 0.000 0.495 240 Q N 0.752 120.603 119.800 0.084 0.000 2.137 240 Q HA -0.043 4.280 4.340 -0.029 0.000 0.198 240 Q C 2.023 177.975 176.000 -0.081 0.000 0.960 240 Q CA 1.700 57.521 55.803 0.030 0.000 0.847 240 Q CB -0.407 28.399 28.738 0.114 0.000 0.915 240 Q HN 0.595 nan 8.270 nan 0.000 0.448 241 I N 0.319 120.795 120.570 -0.156 0.000 2.163 241 I HA -0.335 3.817 4.170 -0.029 0.000 0.243 241 I C 2.537 178.352 176.117 -0.502 0.000 1.085 241 I CA 1.689 62.759 61.300 -0.383 0.000 1.347 241 I CB -0.382 37.166 38.000 -0.754 0.000 1.044 241 I HN 0.396 nan 8.210 nan 0.000 0.408 242 Q N 0.979 120.398 119.800 -0.634 0.000 2.077 242 Q HA -0.333 3.990 4.340 -0.029 0.000 0.206 242 Q C 1.816 177.545 176.000 -0.451 0.000 0.989 242 Q CA 2.559 58.020 55.803 -0.570 0.000 0.853 242 Q CB -0.180 28.113 28.738 -0.743 0.000 0.907 242 Q HN 0.480 nan 8.270 nan 0.000 0.418 243 D N -0.167 119.955 120.400 -0.463 0.000 2.149 243 D HA -0.191 4.431 4.640 -0.029 0.000 0.198 243 D C 1.229 177.419 176.300 -0.184 0.000 0.990 243 D CA 1.703 55.507 54.000 -0.327 0.000 0.839 243 D CB -0.074 40.559 40.800 -0.280 0.000 0.948 243 D HN 0.341 nan 8.370 nan 0.000 0.460 244 D N -1.165 119.154 120.400 -0.135 0.000 2.123 244 D HA -0.151 4.471 4.640 -0.029 0.000 0.200 244 D C 1.638 177.896 176.300 -0.070 0.000 0.976 244 D CA 0.679 54.653 54.000 -0.044 0.000 0.831 244 D CB -0.554 40.290 40.800 0.073 0.000 0.974 244 D HN 0.389 nan 8.370 nan 0.000 0.469 245 Y N 1.382 121.497 120.300 -0.308 0.000 2.145 245 Y HA -0.117 4.415 4.550 -0.029 0.000 0.286 245 Y C 2.023 177.806 175.900 -0.194 0.000 1.145 245 Y CA 1.345 59.246 58.100 -0.330 0.000 1.148 245 Y CB -0.351 37.458 38.460 -1.086 0.000 0.981 245 Y HN -0.101 nan 8.280 nan 0.000 0.507 246 L N 0.120 121.211 121.223 -0.221 0.000 2.275 246 L HA -0.168 4.155 4.340 -0.029 0.000 0.215 246 L C 2.007 178.755 176.870 -0.204 0.000 1.119 246 L CA 1.521 56.239 54.840 -0.203 0.000 0.790 246 L CB -0.597 41.391 42.059 -0.118 0.000 0.919 246 L HN 0.272 nan 8.230 nan 0.000 0.443 247 D N 0.205 120.496 120.400 -0.183 0.000 2.123 247 D HA -0.239 4.383 4.640 -0.029 0.000 0.196 247 D C 1.986 178.154 176.300 -0.220 0.000 0.992 247 D CA 1.238 55.145 54.000 -0.155 0.000 0.833 247 D CB 0.225 40.960 40.800 -0.107 0.000 0.954 247 D HN 0.120 nan 8.370 nan 0.000 0.455 248 L N -1.499 119.519 121.223 -0.343 0.000 2.286 248 L HA 0.268 4.591 4.340 -0.029 0.000 0.203 248 L C 1.178 177.652 176.870 -0.660 0.000 1.068 248 L CA 1.112 55.629 54.840 -0.538 0.000 0.811 248 L CB -0.125 41.498 42.059 -0.727 0.000 0.989 248 L HN 0.051 nan 8.230 nan 0.000 0.467 249 F N -0.557 119.141 119.950 -0.420 0.000 2.695 249 F HA 0.389 4.899 4.527 -0.029 0.000 0.303 249 F C 1.453 177.061 175.800 -0.321 0.000 1.091 249 F CA -0.106 57.617 58.000 -0.461 0.000 1.300 249 F CB -0.110 38.336 39.000 -0.923 0.000 1.071 249 F HN 0.080 nan 8.300 nan 0.000 0.578 250 G N -0.086 108.629 108.800 -0.143 0.000 2.507 250 G HA2 0.156 4.098 3.960 -0.029 0.000 0.271 250 G HA3 0.156 4.098 3.960 -0.029 0.000 0.271 250 G C -1.324 173.557 174.900 -0.032 0.000 1.189 250 G CA -0.284 44.784 45.100 -0.054 0.000 0.859 250 G HN -0.004 nan 8.290 nan 0.000 0.542 251 D N 0.938 121.337 120.400 -0.002 0.000 2.313 251 D HA 0.300 4.923 4.640 -0.029 0.000 0.239 251 D C -1.427 174.867 176.300 -0.009 0.000 1.142 251 D CA -2.317 51.682 54.000 -0.001 0.000 0.847 251 D CB 1.765 42.574 40.800 0.016 0.000 1.082 251 D HN -0.057 nan 8.370 nan 0.000 0.480 252 P HA -0.140 nan 4.420 nan 0.000 0.221 252 P C 1.180 178.476 177.300 -0.007 0.000 1.145 252 P CA 0.994 64.084 63.100 -0.017 0.000 0.795 252 P CB 0.157 31.845 31.700 -0.019 0.000 0.775 253 S N -2.031 113.668 115.700 -0.002 0.000 2.461 253 S HA -0.035 4.418 4.470 -0.029 0.000 0.228 253 S C 1.754 176.357 174.600 0.005 0.000 1.005 253 S CA 0.724 58.926 58.200 0.003 0.000 0.942 253 S CB -1.239 61.964 63.200 0.006 0.000 0.776 253 S HN -0.035 nan 8.310 nan 0.000 0.514 254 V N 2.686 122.604 119.914 0.007 0.000 2.331 254 V HA -0.068 4.034 4.120 -0.029 0.000 0.242 254 V C 3.184 179.280 176.094 0.003 0.000 1.034 254 V CA 1.897 64.202 62.300 0.010 0.000 1.027 254 V CB -1.452 30.382 31.823 0.017 0.000 0.667 254 V HN 0.799 nan 8.190 nan 0.000 0.457 255 T N -1.546 113.006 114.554 -0.004 0.000 2.867 255 T HA 0.047 4.379 4.350 -0.029 0.000 0.268 255 T C 1.695 176.391 174.700 -0.008 0.000 1.057 255 T CA 1.538 63.630 62.100 -0.012 0.000 1.136 255 T CB -0.243 68.609 68.868 -0.028 0.000 0.874 255 T HN 1.175 nan 8.240 nan 0.000 0.466 256 G N 1.893 110.690 108.800 -0.005 0.000 2.157 256 G HA2 -0.223 3.719 3.960 -0.029 0.000 0.248 256 G HA3 -0.223 3.719 3.960 -0.029 0.000 0.248 256 G C -0.073 174.831 174.900 0.006 0.000 0.979 256 G CA 0.346 45.445 45.100 -0.001 0.000 0.650 256 G HN 1.023 nan 8.290 nan 0.000 0.529 257 K N -0.532 119.869 120.400 0.001 0.000 2.523 257 K HA 0.742 5.045 4.320 -0.029 0.000 0.257 257 K C -0.743 175.853 176.600 -0.007 0.000 0.932 257 K CA -1.402 54.890 56.287 0.008 0.000 0.812 257 K CB 1.941 34.452 32.500 0.019 0.000 1.326 257 K HN -0.049 nan 8.250 nan 0.000 0.433 258 I N 2.013 122.581 120.570 -0.002 0.000 2.474 258 I HA 0.218 4.370 4.170 -0.029 0.000 0.287 258 I C 1.041 177.142 176.117 -0.027 0.000 1.048 258 I CA -0.143 61.146 61.300 -0.019 0.000 1.383 258 I CB 0.574 38.566 38.000 -0.013 0.000 1.412 258 I HN 0.846 nan 8.210 nan 0.000 0.531 259 G N 3.336 112.104 108.800 -0.055 0.000 2.476 259 G HA2 0.482 4.425 3.960 -0.029 0.000 0.269 259 G HA3 0.482 4.425 3.960 -0.029 0.000 0.269 259 G C 0.373 175.234 174.900 -0.065 0.000 1.195 259 G CA -0.014 45.045 45.100 -0.068 0.000 0.843 259 G HN 0.748 nan 8.290 nan 0.000 0.545 260 T N -2.368 112.150 114.554 -0.059 0.000 3.186 260 T HA 0.138 4.471 4.350 -0.029 0.000 0.292 260 T C 0.750 175.403 174.700 -0.079 0.000 0.915 260 T CA 0.026 62.090 62.100 -0.060 0.000 0.902 260 T CB 0.471 69.324 68.868 -0.025 0.000 1.192 260 T HN 0.272 nan 8.240 nan 0.000 0.563 261 D N 1.939 122.293 120.400 -0.076 0.000 2.117 261 D HA 0.067 4.689 4.640 -0.029 0.000 0.197 261 D C 1.796 178.011 176.300 -0.142 0.000 0.987 261 D CA 0.890 54.855 54.000 -0.058 0.000 0.829 261 D CB -0.066 40.727 40.800 -0.013 0.000 0.961 261 D HN 0.431 nan 8.370 nan 0.000 0.460 262 I N 1.387 121.816 120.570 -0.235 0.000 2.233 262 I HA -0.249 3.904 4.170 -0.029 0.000 0.243 262 I C 2.551 178.318 176.117 -0.584 0.000 1.093 262 I CA 0.797 61.758 61.300 -0.565 0.000 1.380 262 I CB -0.239 37.511 38.000 -0.416 0.000 1.067 262 I HN 0.019 nan 8.210 nan 0.000 0.413 263 Q N 0.059 119.674 119.800 -0.308 0.000 2.170 263 Q HA -0.215 4.108 4.340 -0.029 0.000 0.203 263 Q C 0.850 176.757 176.000 -0.155 0.000 0.976 263 Q CA 1.497 57.170 55.803 -0.217 0.000 0.858 263 Q CB -0.698 27.960 28.738 -0.135 0.000 0.907 263 Q HN 0.437 nan 8.270 nan 0.000 0.433 264 D N 1.003 121.329 120.400 -0.123 0.000 2.349 264 D HA -0.014 4.608 4.640 -0.029 0.000 0.224 264 D C -0.064 176.241 176.300 0.008 0.000 1.029 264 D CA 0.260 54.234 54.000 -0.043 0.000 0.879 264 D CB -0.361 40.427 40.800 -0.020 0.000 0.906 264 D HN 0.256 nan 8.370 nan 0.000 0.528 265 N N 0.709 119.388 118.700 -0.035 0.000 2.758 265 N HA -0.172 4.551 4.740 -0.029 0.000 0.248 265 N C -0.949 174.800 175.510 0.397 0.000 1.076 265 N CA 0.403 53.598 53.050 0.241 0.000 0.696 265 N CB -0.556 38.083 38.487 0.254 0.000 0.979 265 N HN -0.006 nan 8.380 nan 0.000 0.550 266 K N 0.054 120.581 120.400 0.212 0.000 2.185 266 K HA 0.214 4.516 4.320 -0.029 0.000 0.271 266 K C 0.444 176.856 176.600 -0.313 0.000 1.013 266 K CA -0.387 55.930 56.287 0.050 0.000 0.943 266 K CB 1.016 33.535 32.500 0.030 0.000 0.998 266 K HN 0.324 nan 8.250 nan 0.000 0.468 267 C N 3.449 122.507 119.300 -0.404 0.000 3.424 267 C HA 0.077 4.520 4.460 -0.029 0.000 0.577 267 C C 1.045 175.925 174.990 -0.183 0.000 1.086 267 C CA -0.122 58.473 59.018 -0.705 0.000 1.153 267 C CB -2.089 25.557 27.740 -0.158 0.000 1.411 267 C HN 0.647 nan 8.230 nan 0.000 0.636 268 S N 1.427 117.006 115.700 -0.201 0.000 2.585 268 S HA 0.074 4.527 4.470 -0.029 0.000 0.273 268 S C 0.723 175.250 174.600 -0.122 0.000 1.339 268 S CA -0.338 57.866 58.200 0.007 0.000 1.028 268 S CB 0.330 63.548 63.200 0.029 0.000 0.906 268 S HN 0.884 nan 8.310 nan 0.000 0.528 269 W N 4.275 125.340 121.300 -0.392 0.000 2.363 269 W HA -0.115 4.528 4.660 -0.029 0.000 0.296 269 W C 1.569 177.807 176.519 -0.469 0.000 1.212 269 W CA 1.332 58.199 57.345 -0.797 0.000 1.260 269 W CB -0.403 28.622 29.460 -0.726 0.000 1.131 269 W HN 0.737 nan 8.180 nan 0.000 0.530 270 L N -0.482 120.637 121.223 -0.173 0.000 2.012 270 L HA -0.264 4.059 4.340 -0.029 0.000 0.210 270 L C 2.440 178.923 176.870 -0.644 0.000 1.073 270 L CA 1.536 56.091 54.840 -0.475 0.000 0.748 270 L CB -1.519 40.295 42.059 -0.408 0.000 0.891 270 L HN -0.063 nan 8.230 nan 0.000 0.431 271 V N -0.639 119.067 119.914 -0.347 0.000 2.515 271 V HA -0.185 3.917 4.120 -0.029 0.000 0.250 271 V C 2.338 178.264 176.094 -0.279 0.000 1.058 271 V CA 1.261 63.423 62.300 -0.229 0.000 1.064 271 V CB 0.350 31.992 31.823 -0.301 0.000 0.675 271 V HN 0.196 nan 8.190 nan 0.000 0.461 272 V N -0.139 119.550 119.914 -0.376 0.000 2.295 272 V HA -0.235 3.868 4.120 -0.029 0.000 0.246 272 V C 2.613 178.455 176.094 -0.420 0.000 1.049 272 V CA 2.067 64.162 62.300 -0.340 0.000 1.024 272 V CB -0.742 30.833 31.823 -0.413 0.000 0.648 272 V HN 0.508 nan 8.190 nan 0.000 0.447 273 Q N -0.952 118.437 119.800 -0.685 0.000 2.119 273 Q HA -0.193 4.129 4.340 -0.029 0.000 0.201 273 Q C 2.414 178.186 176.000 -0.380 0.000 0.972 273 Q CA 1.878 57.288 55.803 -0.655 0.000 0.847 273 Q CB -1.319 26.789 28.738 -1.051 0.000 0.903 273 Q HN 0.736 nan 8.270 nan 0.000 0.433 274 C N 0.477 119.569 119.300 -0.347 0.000 2.413 274 C HA -0.111 4.332 4.460 -0.029 0.000 0.277 274 C C 2.735 177.680 174.990 -0.075 0.000 1.228 274 C CA 0.560 59.497 59.018 -0.135 0.000 1.731 274 C CB -1.111 26.657 27.740 0.047 0.000 2.042 274 C HN 0.487 nan 8.230 nan 0.000 0.468 275 L N 0.372 121.539 121.223 -0.094 0.000 2.083 275 L HA -0.195 4.127 4.340 -0.029 0.000 0.209 275 L C 2.894 179.755 176.870 -0.015 0.000 1.083 275 L CA 1.666 56.486 54.840 -0.034 0.000 0.752 275 L CB -0.728 41.318 42.059 -0.021 0.000 0.899 275 L HN 0.506 nan 8.230 nan 0.000 0.433 276 Q N -0.426 119.331 119.800 -0.073 0.000 2.226 276 Q HA -0.186 4.137 4.340 -0.029 0.000 0.204 276 Q C 2.016 177.996 176.000 -0.034 0.000 0.975 276 Q CA 1.201 56.969 55.803 -0.058 0.000 0.866 276 Q CB 0.037 28.712 28.738 -0.105 0.000 0.915 276 Q HN 0.476 nan 8.270 nan 0.000 0.440 277 R N -0.573 119.906 120.500 -0.035 0.000 2.307 277 R HA 0.247 4.569 4.340 -0.029 0.000 0.200 277 R C 0.131 176.441 176.300 0.017 0.000 0.893 277 R CA 0.062 56.154 56.100 -0.015 0.000 1.042 277 R CB 0.705 30.988 30.300 -0.029 0.000 1.059 277 R HN -0.012 nan 8.270 nan 0.000 0.530 278 A N 1.474 124.317 122.820 0.038 0.000 2.388 278 A HA 0.253 4.555 4.320 -0.029 0.000 0.257 278 A C 0.373 178.001 177.584 0.072 0.000 1.095 278 A CA -0.354 51.721 52.037 0.064 0.000 0.791 278 A CB 0.274 19.326 19.000 0.085 0.000 1.029 278 A HN 0.298 nan 8.150 nan 0.000 0.489 279 T N 0.937 115.528 114.554 0.062 0.000 2.903 279 T HA 0.233 4.566 4.350 -0.029 0.000 0.314 279 T C -1.771 172.977 174.700 0.080 0.000 1.078 279 T CA -0.771 61.362 62.100 0.055 0.000 1.114 279 T CB 0.272 69.165 68.868 0.041 0.000 0.987 279 T HN 0.378 nan 8.240 nan 0.000 0.548 280 P HA -0.127 nan 4.420 nan 0.000 0.217 280 P C 1.399 178.750 177.300 0.085 0.000 1.148 280 P CA 1.155 64.278 63.100 0.038 0.000 0.834 280 P CB 0.101 31.791 31.700 -0.016 0.000 0.783 281 E N -0.815 119.425 120.200 0.066 0.000 2.107 281 E HA -0.178 4.155 4.350 -0.029 0.000 0.191 281 E C 2.058 178.708 176.600 0.084 0.000 0.982 281 E CA 0.738 57.177 56.400 0.066 0.000 0.809 281 E CB -0.113 29.611 29.700 0.041 0.000 0.756 281 E HN 0.338 nan 8.360 nan 0.000 0.459 282 Q N -0.604 119.248 119.800 0.087 0.000 2.119 282 Q HA -0.189 4.133 4.340 -0.029 0.000 0.201 282 Q C 1.800 177.856 176.000 0.094 0.000 0.972 282 Q CA 1.264 57.114 55.803 0.078 0.000 0.847 282 Q CB -0.209 28.570 28.738 0.070 0.000 0.903 282 Q HN 0.385 nan 8.270 nan 0.000 0.433 283 Y N 1.367 121.673 120.300 0.009 0.000 2.139 283 Y HA -0.357 4.176 4.550 -0.029 0.000 0.282 283 Y C 2.309 178.210 175.900 0.003 0.000 1.179 283 Y CA 1.611 59.712 58.100 0.003 0.000 1.161 283 Y CB 0.221 38.677 38.460 -0.006 0.000 0.970 283 Y HN 0.108 nan 8.280 nan 0.000 0.511 284 Q N -0.023 119.925 119.800 0.247 0.000 2.123 284 Q HA -0.102 4.220 4.340 -0.029 0.000 0.199 284 Q C 2.425 178.463 176.000 0.064 0.000 0.966 284 Q CA 1.527 57.433 55.803 0.172 0.000 0.845 284 Q CB -0.242 28.571 28.738 0.126 0.000 0.907 284 Q HN 0.628 nan 8.270 nan 0.000 0.439 285 I N 0.369 120.964 120.570 0.041 0.000 2.179 285 I HA -0.294 3.858 4.170 -0.029 0.000 0.242 285 I C 2.215 178.324 176.117 -0.013 0.000 1.088 285 I CA 0.652 61.959 61.300 0.012 0.000 1.357 285 I CB -0.258 37.748 38.000 0.011 0.000 1.051 285 I HN 0.155 nan 8.210 nan 0.000 0.409 286 L N 1.205 122.400 121.223 -0.047 0.000 1.994 286 L HA -0.252 4.070 4.340 -0.029 0.000 0.208 286 L C 2.523 179.361 176.870 -0.053 0.000 1.071 286 L CA 1.968 56.764 54.840 -0.072 0.000 0.745 286 L CB -0.792 41.166 42.059 -0.169 0.000 0.892 286 L HN 0.134 nan 8.230 nan 0.000 0.431 287 K N -0.528 119.795 120.400 -0.129 0.000 2.103 287 K HA -0.236 4.067 4.320 -0.029 0.000 0.207 287 K C 1.942 178.550 176.600 0.014 0.000 1.048 287 K CA 1.916 58.158 56.287 -0.075 0.000 0.930 287 K CB -0.130 32.339 32.500 -0.051 0.000 0.716 287 K HN 0.489 nan 8.250 nan 0.000 0.444 288 E N -0.247 119.963 120.200 0.018 0.000 2.208 288 E HA -0.067 4.265 4.350 -0.029 0.000 0.193 288 E C 1.281 177.893 176.600 0.019 0.000 0.988 288 E CA 0.762 57.175 56.400 0.022 0.000 0.828 288 E CB 0.221 29.933 29.700 0.019 0.000 0.763 288 E HN 0.373 nan 8.360 nan 0.000 0.478 289 N N -1.045 117.670 118.700 0.025 0.000 2.257 289 N HA -0.026 4.697 4.740 -0.029 0.000 0.200 289 N C -0.333 175.191 175.510 0.023 0.000 1.163 289 N CA -0.042 53.013 53.050 0.008 0.000 0.891 289 N CB 0.542 39.017 38.487 -0.020 0.000 1.067 289 N HN 0.049 nan 8.380 nan 0.000 0.497 290 Y N 1.416 121.685 120.300 -0.052 0.000 2.379 290 Y HA 0.311 4.843 4.550 -0.029 0.000 0.337 290 Y C 1.517 177.417 175.900 -0.000 0.000 1.238 290 Y CA 1.231 59.316 58.100 -0.026 0.000 1.405 290 Y CB 0.656 39.124 38.460 0.014 0.000 1.310 290 Y HN 0.334 nan 8.280 nan 0.000 0.569 291 G N 3.009 111.609 108.800 -0.334 0.000 2.160 291 G HA2 -0.243 3.700 3.960 -0.029 0.000 0.244 291 G HA3 -0.243 3.700 3.960 -0.029 0.000 0.244 291 G C -0.427 174.422 174.900 -0.086 0.000 1.022 291 G CA 0.250 45.275 45.100 -0.126 0.000 0.741 291 G HN 0.629 nan 8.290 nan 0.000 0.508 292 Q N -1.505 118.220 119.800 -0.124 0.000 2.416 292 Q HA 0.526 4.848 4.340 -0.029 0.000 0.281 292 Q C 0.914 176.861 176.000 -0.088 0.000 1.067 292 Q CA -0.509 55.248 55.803 -0.076 0.000 0.809 292 Q CB 1.354 30.063 28.738 -0.049 0.000 1.418 292 Q HN 0.289 nan 8.270 nan 0.000 0.411 293 K N -0.322 120.041 120.400 -0.061 0.000 2.459 293 K HA 0.122 4.425 4.320 -0.029 0.000 0.193 293 K C -0.502 176.064 176.600 -0.056 0.000 1.030 293 K CA 0.503 56.755 56.287 -0.058 0.000 1.026 293 K CB 0.374 32.851 32.500 -0.038 0.000 0.809 293 K HN 0.371 nan 8.250 nan 0.000 0.504 294 E N 1.258 121.425 120.200 -0.055 0.000 2.257 294 E HA 0.149 4.481 4.350 -0.029 0.000 0.278 294 E C 0.640 177.204 176.600 -0.059 0.000 1.049 294 E CA 0.040 56.411 56.400 -0.048 0.000 0.876 294 E CB 1.454 31.130 29.700 -0.039 0.000 1.035 294 E HN 0.311 nan 8.360 nan 0.000 0.419 295 A N 3.875 126.663 122.820 -0.054 0.000 1.917 295 A HA -0.311 3.991 4.320 -0.029 0.000 0.219 295 A C 1.964 179.511 177.584 -0.062 0.000 1.182 295 A CA 1.877 53.877 52.037 -0.060 0.000 0.633 295 A CB -0.389 18.582 19.000 -0.050 0.000 0.819 295 A HN 0.799 nan 8.150 nan 0.000 0.448 296 E N -0.293 119.877 120.200 -0.049 0.000 2.108 296 E HA -0.275 4.058 4.350 -0.029 0.000 0.203 296 E C 2.026 178.594 176.600 -0.054 0.000 1.022 296 E CA 1.977 58.350 56.400 -0.045 0.000 0.823 296 E CB -0.097 29.583 29.700 -0.034 0.000 0.744 296 E HN 0.686 nan 8.360 nan 0.000 0.456 297 K N -0.347 120.017 120.400 -0.060 0.000 2.076 297 K HA -0.058 4.244 4.320 -0.029 0.000 0.204 297 K C 2.166 178.708 176.600 -0.098 0.000 1.051 297 K CA 1.039 57.286 56.287 -0.066 0.000 0.949 297 K CB 0.066 32.530 32.500 -0.060 0.000 0.726 297 K HN 0.025 nan 8.250 nan 0.000 0.443 298 V N 1.790 121.634 119.914 -0.117 0.000 2.343 298 V HA -0.262 3.840 4.120 -0.029 0.000 0.247 298 V C 2.402 178.404 176.094 -0.155 0.000 1.051 298 V CA 2.091 64.296 62.300 -0.157 0.000 1.036 298 V CB -0.725 31.007 31.823 -0.152 0.000 0.654 298 V HN 0.346 nan 8.190 nan 0.000 0.451 299 A N -0.040 122.712 122.820 -0.114 0.000 1.933 299 A HA -0.199 4.104 4.320 -0.029 0.000 0.218 299 A C 2.393 179.920 177.584 -0.095 0.000 1.175 299 A CA 1.571 53.550 52.037 -0.097 0.000 0.628 299 A CB -0.439 18.522 19.000 -0.065 0.000 0.814 299 A HN 0.504 nan 8.150 nan 0.000 0.444 300 R N -0.513 119.934 120.500 -0.089 0.000 2.073 300 R HA -0.098 4.225 4.340 -0.029 0.000 0.234 300 R C 2.079 178.303 176.300 -0.126 0.000 1.134 300 R CA 1.527 57.579 56.100 -0.080 0.000 0.952 300 R CB -0.914 29.351 30.300 -0.059 0.000 0.850 300 R HN 0.407 nan 8.270 nan 0.000 0.433 301 V N 1.914 121.717 119.914 -0.185 0.000 2.282 301 V HA -0.305 3.797 4.120 -0.029 0.000 0.249 301 V C 2.518 178.302 176.094 -0.515 0.000 1.057 301 V CA 1.954 64.044 62.300 -0.350 0.000 1.032 301 V CB -0.573 31.053 31.823 -0.328 0.000 0.645 301 V HN 0.355 nan 8.190 nan 0.000 0.447 302 K N -0.002 120.189 120.400 -0.348 0.000 2.152 302 K HA -0.186 4.116 4.320 -0.029 0.000 0.206 302 K C 2.116 178.710 176.600 -0.011 0.000 1.048 302 K CA 1.564 57.724 56.287 -0.213 0.000 0.933 302 K CB -0.240 32.159 32.500 -0.169 0.000 0.721 302 K HN 0.479 nan 8.250 nan 0.000 0.447 303 A N 0.884 123.684 122.820 -0.034 0.000 1.930 303 A HA -0.077 4.225 4.320 -0.029 0.000 0.215 303 A C 1.929 179.547 177.584 0.056 0.000 1.176 303 A CA 0.681 52.738 52.037 0.033 0.000 0.632 303 A CB -0.391 18.614 19.000 0.008 0.000 0.819 303 A HN 0.335 nan 8.150 nan 0.000 0.445 304 L N -0.780 120.446 121.223 0.006 0.000 2.042 304 L HA -0.171 4.151 4.340 -0.029 0.000 0.210 304 L C 2.263 179.254 176.870 0.202 0.000 1.076 304 L CA 1.888 56.763 54.840 0.057 0.000 0.749 304 L CB -0.911 41.149 42.059 0.002 0.000 0.893 304 L HN 0.562 nan 8.230 nan 0.000 0.432 305 Y N -0.273 120.087 120.300 0.101 0.000 2.224 305 Y HA -0.248 4.285 4.550 -0.029 0.000 0.289 305 Y C 2.502 178.506 175.900 0.172 0.000 1.146 305 Y CA 0.992 59.186 58.100 0.157 0.000 1.182 305 Y CB -0.052 38.567 38.460 0.264 0.000 0.983 305 Y HN 0.382 nan 8.280 nan 0.000 0.524 306 E N 0.160 120.567 120.200 0.346 0.000 2.046 306 E HA -0.224 4.108 4.350 -0.029 0.000 0.190 306 E C 1.905 178.584 176.600 0.130 0.000 0.982 306 E CA 0.962 57.488 56.400 0.210 0.000 0.800 306 E CB -0.178 29.643 29.700 0.200 0.000 0.756 306 E HN 0.248 nan 8.360 nan 0.000 0.449 307 E N 1.343 121.614 120.200 0.117 0.000 2.164 307 E HA -0.208 4.124 4.350 -0.029 0.000 0.206 307 E C 1.647 178.295 176.600 0.080 0.000 1.032 307 E CA 1.272 57.722 56.400 0.085 0.000 0.832 307 E CB -0.207 29.538 29.700 0.074 0.000 0.742 307 E HN 0.234 nan 8.360 nan 0.000 0.460 308 L N -0.146 121.140 121.223 0.104 0.000 2.592 308 L HA 0.075 4.397 4.340 -0.029 0.000 0.227 308 L C 0.248 177.151 176.870 0.055 0.000 1.127 308 L CA 0.181 55.066 54.840 0.075 0.000 0.884 308 L CB -0.011 42.096 42.059 0.080 0.000 1.065 308 L HN 0.085 nan 8.230 nan 0.000 0.457 309 D N 0.445 120.884 120.400 0.064 0.000 2.737 309 D HA -0.210 4.413 4.640 -0.029 0.000 0.238 309 D C 0.880 177.205 176.300 0.041 0.000 1.157 309 D CA 0.484 54.509 54.000 0.042 0.000 0.694 309 D CB -0.834 39.985 40.800 0.032 0.000 1.021 309 D HN 0.218 nan 8.370 nan 0.000 0.420 310 L N -0.296 120.958 121.223 0.050 0.000 2.209 310 L HA 0.017 4.340 4.340 -0.029 0.000 0.207 310 L C -0.539 176.416 176.870 0.142 0.000 1.094 310 L CA 0.497 55.378 54.840 0.068 0.000 0.790 310 L CB -0.927 41.149 42.059 0.029 0.000 0.932 310 L HN 0.187 nan 8.230 nan 0.000 0.447 311 P HA -0.203 nan 4.420 nan 0.000 0.215 311 P C 1.542 178.891 177.300 0.081 0.000 1.157 311 P CA 1.882 65.012 63.100 0.049 0.000 0.874 311 P CB 0.037 31.622 31.700 -0.190 0.000 0.790 312 A N -0.713 122.136 122.820 0.047 0.000 1.902 312 A HA -0.160 4.142 4.320 -0.029 0.000 0.217 312 A C 2.337 179.966 177.584 0.076 0.000 1.181 312 A CA 1.853 53.917 52.037 0.044 0.000 0.623 312 A CB -1.735 17.282 19.000 0.028 0.000 0.818 312 A HN 0.044 nan 8.150 nan 0.000 0.443 313 V N -1.182 118.806 119.914 0.124 0.000 2.407 313 V HA -0.234 3.868 4.120 -0.029 0.000 0.248 313 V C 2.269 178.562 176.094 0.330 0.000 1.055 313 V CA 2.062 64.475 62.300 0.188 0.000 1.049 313 V CB -0.972 30.943 31.823 0.154 0.000 0.662 313 V HN 0.645 nan 8.190 nan 0.000 0.455 314 F N 0.307 120.379 119.950 0.204 0.000 2.134 314 F HA -0.167 4.343 4.527 -0.029 0.000 0.299 314 F C 1.992 177.759 175.800 -0.055 0.000 1.097 314 F CA 1.572 59.590 58.000 0.029 0.000 1.264 314 F CB -0.315 38.452 39.000 -0.388 0.000 1.001 314 F HN 0.066 nan 8.300 nan 0.000 0.479 315 L N 0.345 121.440 121.223 -0.212 0.000 2.083 315 L HA -0.199 4.123 4.340 -0.029 0.000 0.209 315 L C 2.491 179.234 176.870 -0.213 0.000 1.083 315 L CA 1.771 56.438 54.840 -0.287 0.000 0.752 315 L CB -0.886 41.105 42.059 -0.114 0.000 0.899 315 L HN 0.258 nan 8.230 nan 0.000 0.433 316 Q N -1.551 118.198 119.800 -0.085 0.000 2.079 316 Q HA -0.280 4.042 4.340 -0.029 0.000 0.200 316 Q C 2.170 178.143 176.000 -0.045 0.000 0.974 316 Q CA 1.924 57.700 55.803 -0.045 0.000 0.840 316 Q CB -0.586 28.164 28.738 0.020 0.000 0.898 316 Q HN 0.613 nan 8.270 nan 0.000 0.430 317 Y N 0.638 120.875 120.300 -0.104 0.000 2.224 317 Y HA -0.149 4.384 4.550 -0.029 0.000 0.289 317 Y C 2.042 177.853 175.900 -0.149 0.000 1.146 317 Y CA 2.033 60.094 58.100 -0.066 0.000 1.182 317 Y CB -0.078 38.411 38.460 0.048 0.000 0.983 317 Y HN 0.328 nan 8.280 nan 0.000 0.524 318 E N 0.237 120.248 120.200 -0.314 0.000 2.077 318 E HA -0.278 4.054 4.350 -0.029 0.000 0.193 318 E C 2.214 178.641 176.600 -0.288 0.000 0.989 318 E CA 1.379 57.596 56.400 -0.305 0.000 0.800 318 E CB -0.239 29.219 29.700 -0.403 0.000 0.746 318 E HN 0.717 nan 8.360 nan 0.000 0.452 319 E N 0.135 120.185 120.200 -0.249 0.000 2.047 319 E HA -0.213 4.119 4.350 -0.029 0.000 0.191 319 E C 1.468 177.961 176.600 -0.179 0.000 0.987 319 E CA 1.502 57.787 56.400 -0.192 0.000 0.799 319 E CB 0.032 29.642 29.700 -0.149 0.000 0.752 319 E HN 0.267 nan 8.360 nan 0.000 0.449 320 D N -0.038 120.233 120.400 -0.216 0.000 2.178 320 D HA -0.126 4.496 4.640 -0.029 0.000 0.202 320 D C 2.003 178.145 176.300 -0.263 0.000 0.974 320 D CA 1.168 55.045 54.000 -0.203 0.000 0.841 320 D CB -0.280 40.417 40.800 -0.172 0.000 0.953 320 D HN 0.122 nan 8.370 nan 0.000 0.478 321 S N -0.552 114.886 115.700 -0.437 0.000 2.371 321 S HA -0.195 4.257 4.470 -0.029 0.000 0.224 321 S C 2.112 176.513 174.600 -0.331 0.000 1.029 321 S CA 0.444 58.415 58.200 -0.381 0.000 0.978 321 S CB -0.532 62.331 63.200 -0.560 0.000 0.833 321 S HN 0.258 nan 8.310 nan 0.000 0.466 322 Y N 2.419 122.326 120.300 -0.655 0.000 2.102 322 Y HA -0.185 4.347 4.550 -0.029 0.000 0.280 322 Y C 2.630 178.202 175.900 -0.546 0.000 1.178 322 Y CA 2.180 59.693 58.100 -0.978 0.000 1.146 322 Y CB -0.847 37.077 38.460 -0.892 0.000 0.968 322 Y HN 0.340 nan 8.280 nan 0.000 0.504 323 S N -1.214 114.305 115.700 -0.301 0.000 2.368 323 S HA -0.241 4.211 4.470 -0.029 0.000 0.225 323 S C 1.747 176.199 174.600 -0.247 0.000 1.030 323 S CA 1.344 59.388 58.200 -0.259 0.000 0.999 323 S CB -0.638 62.492 63.200 -0.117 0.000 0.844 323 S HN 0.693 nan 8.310 nan 0.000 0.459 324 H N 1.206 120.106 119.070 -0.283 0.000 2.319 324 H HA -0.015 4.524 4.556 -0.029 0.000 0.299 324 H C 1.857 177.036 175.328 -0.248 0.000 1.092 324 H CA 1.617 57.533 56.048 -0.220 0.000 1.302 324 H CB -0.475 29.188 29.762 -0.166 0.000 1.373 324 H HN 0.233 nan 8.280 nan 0.000 0.497 325 I N -0.293 120.033 120.570 -0.407 0.000 2.286 325 I HA -0.265 3.888 4.170 -0.029 0.000 0.248 325 I C 2.138 177.974 176.117 -0.467 0.000 1.115 325 I CA 0.985 62.019 61.300 -0.444 0.000 1.392 325 I CB -0.338 37.427 38.000 -0.391 0.000 1.065 325 I HN 0.337 nan 8.210 nan 0.000 0.418 326 M N -0.191 119.077 119.600 -0.554 0.000 2.065 326 M HA -0.182 4.281 4.480 -0.029 0.000 0.259 326 M C 2.561 178.662 176.300 -0.333 0.000 1.069 326 M CA 2.059 57.077 55.300 -0.470 0.000 1.110 326 M CB -1.752 30.522 32.600 -0.544 0.000 1.328 326 M HN 0.311 nan 8.290 nan 0.000 0.405 327 A N 0.326 122.962 122.820 -0.307 0.000 1.903 327 A HA -0.194 4.108 4.320 -0.029 0.000 0.219 327 A C 2.346 179.770 177.584 -0.266 0.000 1.191 327 A CA 1.743 53.633 52.037 -0.245 0.000 0.638 327 A CB -1.086 17.801 19.000 -0.189 0.000 0.823 327 A HN 0.509 nan 8.150 nan 0.000 0.451 328 L N -0.937 120.087 121.223 -0.333 0.000 2.093 328 L HA -0.136 4.186 4.340 -0.029 0.000 0.208 328 L C 2.472 179.211 176.870 -0.218 0.000 1.085 328 L CA 1.019 55.718 54.840 -0.234 0.000 0.755 328 L CB -0.483 41.400 42.059 -0.293 0.000 0.904 328 L HN 0.382 nan 8.230 nan 0.000 0.435 329 I N -0.170 120.226 120.570 -0.291 0.000 2.226 329 I HA -0.282 3.870 4.170 -0.029 0.000 0.245 329 I C 2.465 178.450 176.117 -0.219 0.000 1.100 329 I CA 1.346 62.467 61.300 -0.299 0.000 1.374 329 I CB -0.274 37.584 38.000 -0.237 0.000 1.057 329 I HN 0.292 nan 8.210 nan 0.000 0.413 330 E N 0.220 120.299 120.200 -0.202 0.000 2.110 330 E HA -0.311 4.022 4.350 -0.029 0.000 0.193 330 E C 2.109 178.586 176.600 -0.206 0.000 0.988 330 E CA 1.244 57.540 56.400 -0.174 0.000 0.804 330 E CB -0.174 29.429 29.700 -0.162 0.000 0.745 330 E HN 0.574 nan 8.360 nan 0.000 0.458 331 Q N -0.398 119.232 119.800 -0.283 0.000 2.137 331 Q HA -0.122 4.201 4.340 -0.029 0.000 0.198 331 Q C 0.986 176.689 176.000 -0.494 0.000 0.960 331 Q CA 1.213 56.744 55.803 -0.454 0.000 0.847 331 Q CB 0.212 28.551 28.738 -0.665 0.000 0.915 331 Q HN 0.372 nan 8.270 nan 0.000 0.448 332 Y N -1.823 118.351 120.300 -0.210 0.000 2.426 332 Y HA 0.377 4.910 4.550 -0.029 0.000 0.249 332 Y C 1.904 177.660 175.900 -0.240 0.000 1.103 332 Y CA 0.009 57.979 58.100 -0.217 0.000 1.256 332 Y CB 0.536 38.838 38.460 -0.264 0.000 1.208 332 Y HN 0.204 nan 8.280 nan 0.000 0.519 333 A N 1.297 124.033 122.820 -0.140 0.000 1.908 333 A HA 0.003 4.305 4.320 -0.029 0.000 0.218 333 A C 1.586 179.230 177.584 0.100 0.000 1.181 333 A CA 1.096 53.105 52.037 -0.046 0.000 0.627 333 A CB -1.007 18.022 19.000 0.048 0.000 0.818 333 A HN 0.247 nan 8.150 nan 0.000 0.445 334 A N 0.331 123.171 122.820 0.035 0.000 2.477 334 A HA 0.449 4.752 4.320 -0.029 0.000 0.246 334 A C -1.079 176.533 177.584 0.046 0.000 1.078 334 A CA -0.408 51.651 52.037 0.035 0.000 0.770 334 A CB 0.034 19.033 19.000 -0.001 0.000 1.011 334 A HN 0.356 nan 8.150 nan 0.000 0.494 335 P HA 0.213 nan 4.420 nan 0.000 0.272 335 P C -0.258 177.062 177.300 0.033 0.000 1.408 335 P CA -0.044 63.074 63.100 0.029 0.000 0.996 335 P CB 0.016 31.727 31.700 0.019 0.000 1.481 336 L N 1.412 122.675 121.223 0.066 0.000 2.439 336 L HA 0.247 4.569 4.340 -0.029 0.000 0.269 336 L C -1.963 174.946 176.870 0.064 0.000 1.179 336 L CA -2.054 52.821 54.840 0.057 0.000 0.828 336 L CB -0.486 41.636 42.059 0.104 0.000 1.106 336 L HN -0.201 nan 8.230 nan 0.000 0.467 337 P HA 0.057 nan 4.420 nan 0.000 0.262 337 P C -2.048 175.282 177.300 0.050 0.000 1.199 337 P CA -0.924 62.179 63.100 0.005 0.000 0.763 337 P CB 0.173 31.849 31.700 -0.040 0.000 0.790 338 P HA -0.233 nan 4.420 nan 0.000 0.220 338 P C 1.234 178.599 177.300 0.110 0.000 1.144 338 P CA 1.544 64.738 63.100 0.156 0.000 0.800 338 P CB -0.210 31.532 31.700 0.070 0.000 0.772 339 A N -0.546 122.294 122.820 0.033 0.000 1.933 339 A HA -0.178 4.124 4.320 -0.029 0.000 0.218 339 A C 2.298 179.869 177.584 -0.022 0.000 1.175 339 A CA 1.703 53.748 52.037 0.012 0.000 0.628 339 A CB -1.715 17.284 19.000 -0.002 0.000 0.814 339 A HN 0.037 nan 8.150 nan 0.000 0.444 340 V N -1.066 118.775 119.914 -0.122 0.000 2.250 340 V HA -0.363 3.740 4.120 -0.029 0.000 0.253 340 V C 2.327 178.240 176.094 -0.303 0.000 1.065 340 V CA 2.639 64.760 62.300 -0.298 0.000 1.039 340 V CB -1.043 30.430 31.823 -0.583 0.000 0.647 340 V HN 0.639 nan 8.190 nan 0.000 0.446 341 F N -1.057 118.888 119.950 -0.008 0.000 2.270 341 F HA 0.054 4.564 4.527 -0.029 0.000 0.295 341 F C 2.111 177.895 175.800 -0.026 0.000 1.087 341 F CA 0.802 58.789 58.000 -0.022 0.000 1.365 341 F CB -0.409 38.561 39.000 -0.051 0.000 1.056 341 F HN 0.037 nan 8.300 nan 0.000 0.506 342 L N -0.168 121.136 121.223 0.136 0.000 2.027 342 L HA -0.109 4.213 4.340 -0.029 0.000 0.206 342 L C 2.831 179.737 176.870 0.060 0.000 1.074 342 L CA 1.406 56.285 54.840 0.065 0.000 0.745 342 L CB -1.448 40.637 42.059 0.042 0.000 0.898 342 L HN 0.252 nan 8.230 nan 0.000 0.433 343 G N 0.117 108.963 108.800 0.078 0.000 2.476 343 G HA2 -0.277 3.665 3.960 -0.029 0.000 0.218 343 G HA3 -0.277 3.665 3.960 -0.029 0.000 0.218 343 G C 1.643 176.540 174.900 -0.004 0.000 1.164 343 G CA 0.740 45.904 45.100 0.106 0.000 0.768 343 G HN 0.216 nan 8.290 nan 0.000 0.560 344 L N 0.458 121.715 121.223 0.056 0.000 1.994 344 L HA -0.095 4.228 4.340 -0.029 0.000 0.208 344 L C 3.372 180.246 176.870 0.007 0.000 1.071 344 L CA 1.515 56.360 54.840 0.008 0.000 0.745 344 L CB -0.408 41.711 42.059 0.099 0.000 0.892 344 L HN 0.347 nan 8.230 nan 0.000 0.431 345 A N 0.067 122.930 122.820 0.070 0.000 1.972 345 A HA -0.270 4.033 4.320 -0.029 0.000 0.219 345 A C 2.299 180.014 177.584 0.219 0.000 1.169 345 A CA 1.786 53.925 52.037 0.168 0.000 0.635 345 A CB -0.607 18.424 19.000 0.052 0.000 0.810 345 A HN 0.537 nan 8.150 nan 0.000 0.446 346 R N -0.372 120.188 120.500 0.099 0.000 2.081 346 R HA -0.183 4.140 4.340 -0.029 0.000 0.235 346 R C 1.997 178.314 176.300 0.028 0.000 1.131 346 R CA 2.048 58.191 56.100 0.071 0.000 0.960 346 R CB -0.277 30.034 30.300 0.019 0.000 0.856 346 R HN 0.315 nan 8.270 nan 0.000 0.436 347 K N 0.774 121.133 120.400 -0.069 0.000 2.057 347 K HA -0.067 4.236 4.320 -0.029 0.000 0.206 347 K C 2.031 178.646 176.600 0.026 0.000 1.050 347 K CA 1.720 57.936 56.287 -0.118 0.000 0.935 347 K CB -0.174 32.101 32.500 -0.375 0.000 0.715 347 K HN 0.535 nan 8.250 nan 0.000 0.439 348 I N -2.705 117.919 120.570 0.091 0.000 2.852 348 I HA -0.040 4.113 4.170 -0.029 0.000 0.264 348 I C 0.672 176.830 176.117 0.069 0.000 1.179 348 I CA 0.894 62.282 61.300 0.148 0.000 1.480 348 I CB 0.078 38.181 38.000 0.172 0.000 1.111 348 I HN 0.004 nan 8.210 nan 0.000 0.441 349 Y N 1.518 121.861 120.300 0.072 0.000 2.485 349 Y HA 0.332 4.864 4.550 -0.029 0.000 0.260 349 Y C 1.258 177.115 175.900 -0.071 0.000 1.173 349 Y CA -0.647 57.432 58.100 -0.035 0.000 1.252 349 Y CB -0.177 38.200 38.460 -0.139 0.000 1.123 349 Y HN -0.070 nan 8.280 nan 0.000 0.524 350 K N 0.000 120.456 120.400 0.093 0.000 2.780 350 K HA 0.000 4.303 4.320 -0.029 0.000 0.191 350 K CA 0.000 56.308 56.287 0.036 0.000 0.838 350 K CB 0.000 32.523 32.500 0.039 0.000 1.064 350 K HN 0.000 nan 8.250 nan 0.000 0.543