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 2f7m_1_F DATA FIRST_RESID 9 DATA SEQUENCE VYAQEKQDFV QHFSQIVRVL TEDEMGHPEI 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 Y 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 0.000 176.121 176.094 0.044 0.000 1.182 9 V CA 0.000 62.349 62.300 0.081 0.000 1.235 9 V CB 0.000 31.852 31.823 0.048 0.000 1.184 10 Y N 2.169 122.473 120.300 0.007 0.000 2.448 10 Y HA 0.664 5.214 4.550 0.001 0.000 0.289 10 Y C 2.800 178.723 175.900 0.039 0.000 1.114 10 Y CA 1.227 59.333 58.100 0.009 0.000 1.235 10 Y CB -0.538 37.916 38.460 -0.010 0.000 1.045 10 Y HN 0.362 nan 8.280 nan 0.000 0.554 11 A N 0.988 123.928 122.820 0.200 0.000 1.859 11 A HA -0.325 3.995 4.320 0.001 0.000 0.218 11 A C 2.110 179.765 177.584 0.117 0.000 1.209 11 A CA 2.637 54.755 52.037 0.135 0.000 0.639 11 A CB -0.895 18.166 19.000 0.102 0.000 0.835 11 A HN 0.619 nan 8.150 nan 0.000 0.450 12 Q N -2.099 117.764 119.800 0.105 0.000 2.384 12 Q HA 0.125 4.465 4.340 0.001 0.000 0.207 12 Q C 1.525 177.598 176.000 0.122 0.000 0.904 12 Q CA 0.913 56.775 55.803 0.098 0.000 0.933 12 Q CB 0.020 28.806 28.738 0.081 0.000 1.077 12 Q HN 0.545 nan 8.270 nan 0.000 0.522 13 E N 2.025 122.305 120.200 0.133 0.000 2.158 13 E HA -0.110 4.240 4.350 0.001 0.000 0.191 13 E C 1.847 178.594 176.600 0.246 0.000 0.982 13 E CA 0.800 57.321 56.400 0.203 0.000 0.823 13 E CB 0.041 29.805 29.700 0.107 0.000 0.766 13 E HN 0.178 nan 8.360 nan 0.000 0.468 14 K N 0.257 120.763 120.400 0.178 0.000 2.360 14 K HA -0.183 4.138 4.320 0.001 0.000 0.201 14 K C 1.326 178.042 176.600 0.193 0.000 1.046 14 K CA 0.989 57.396 56.287 0.200 0.000 0.940 14 K CB 0.134 32.751 32.500 0.195 0.000 0.748 14 K HN 0.172 nan 8.250 nan 0.000 0.465 15 Q N 0.803 120.684 119.800 0.135 0.000 1.994 15 Q HA -0.089 4.252 4.340 0.001 0.000 0.198 15 Q C 1.719 177.713 176.000 -0.010 0.000 0.976 15 Q CA 1.372 57.219 55.803 0.074 0.000 0.828 15 Q CB -0.511 28.265 28.738 0.064 0.000 0.894 15 Q HN 0.445 nan 8.270 nan 0.000 0.432 16 D N -0.012 120.340 120.400 -0.079 0.000 2.264 16 D HA -0.109 4.531 4.640 0.001 0.000 0.208 16 D C 1.695 177.557 176.300 -0.729 0.000 0.966 16 D CA 0.439 54.213 54.000 -0.376 0.000 0.864 16 D CB -0.092 40.486 40.800 -0.370 0.000 0.933 16 D HN 0.089 nan 8.370 nan 0.000 0.499 17 F N 1.968 121.564 119.950 -0.590 0.000 2.039 17 F HA -0.196 4.332 4.527 0.001 0.000 0.294 17 F C 2.317 178.145 175.800 0.047 0.000 1.130 17 F CA 1.027 58.836 58.000 -0.320 0.000 1.189 17 F CB -0.502 38.490 39.000 -0.015 0.000 0.983 17 F HN -0.275 nan 8.300 nan 0.000 0.471 18 V N 1.170 121.103 119.914 0.032 0.000 2.568 18 V HA -0.323 3.798 4.120 0.001 0.000 0.253 18 V C 2.415 178.497 176.094 -0.020 0.000 1.072 18 V CA 2.143 64.454 62.300 0.018 0.000 1.084 18 V CB -0.971 30.868 31.823 0.027 0.000 0.676 18 V HN 0.548 nan 8.190 nan 0.000 0.469 19 Q N 0.115 119.867 119.800 -0.080 0.000 2.119 19 Q HA -0.283 4.058 4.340 0.001 0.000 0.201 19 Q C 2.212 178.133 176.000 -0.131 0.000 0.972 19 Q CA 2.068 57.809 55.803 -0.103 0.000 0.847 19 Q CB -0.244 28.416 28.738 -0.131 0.000 0.903 19 Q HN 0.786 nan 8.270 nan 0.000 0.433 20 H N -0.290 118.593 119.070 -0.311 0.000 2.524 20 H HA -0.079 4.477 4.556 0.001 0.000 0.282 20 H C 1.327 176.405 175.328 -0.415 0.000 1.016 20 H CA 0.987 56.833 56.048 -0.337 0.000 1.270 20 H CB -0.375 29.166 29.762 -0.369 0.000 1.394 20 H HN 0.337 nan 8.280 nan 0.000 0.568 21 F N 0.233 119.728 119.950 -0.758 0.000 2.171 21 F HA -0.163 4.365 4.527 0.001 0.000 0.300 21 F C 2.390 177.747 175.800 -0.739 0.000 1.090 21 F CA 1.425 58.724 58.000 -1.168 0.000 1.293 21 F CB -0.516 37.770 39.000 -1.190 0.000 1.013 21 F HN 0.077 nan 8.300 nan 0.000 0.486 22 S N -0.254 115.145 115.700 -0.502 0.000 2.382 22 S HA -0.284 4.187 4.470 0.001 0.000 0.228 22 S C 1.975 176.298 174.600 -0.462 0.000 1.027 22 S CA 1.449 59.385 58.200 -0.440 0.000 0.991 22 S CB -0.418 62.648 63.200 -0.224 0.000 0.823 22 S HN 0.654 nan 8.310 nan 0.000 0.469 23 Q N 0.542 120.075 119.800 -0.445 0.000 2.046 23 Q HA -0.089 4.251 4.340 0.001 0.000 0.200 23 Q C 1.940 177.675 176.000 -0.442 0.000 0.975 23 Q CA 1.243 56.836 55.803 -0.351 0.000 0.836 23 Q CB -0.174 28.436 28.738 -0.214 0.000 0.896 23 Q HN 0.341 nan 8.270 nan 0.000 0.428 24 I N 0.687 120.818 120.570 -0.732 0.000 2.151 24 I HA -0.264 3.906 4.170 0.001 0.000 0.243 24 I C 2.380 178.163 176.117 -0.555 0.000 1.080 24 I CA 1.092 62.003 61.300 -0.648 0.000 1.339 24 I CB -1.243 36.227 38.000 -0.883 0.000 1.039 24 I HN 0.189 nan 8.210 nan 0.000 0.409 25 V N 0.723 120.180 119.914 -0.762 0.000 2.427 25 V HA -0.242 3.879 4.120 0.001 0.000 0.248 25 V C 2.744 178.628 176.094 -0.351 0.000 1.051 25 V CA 1.811 63.751 62.300 -0.599 0.000 1.048 25 V CB -0.803 30.589 31.823 -0.718 0.000 0.666 25 V HN 0.399 nan 8.190 nan 0.000 0.456 26 R N 0.025 120.336 120.500 -0.314 0.000 2.070 26 R HA -0.139 4.202 4.340 0.001 0.000 0.233 26 R C 2.266 178.476 176.300 -0.151 0.000 1.137 26 R CA 1.851 57.831 56.100 -0.199 0.000 0.945 26 R CB -0.387 29.809 30.300 -0.173 0.000 0.845 26 R HN 0.367 nan 8.270 nan 0.000 0.430 27 V N 1.448 121.277 119.914 -0.142 0.000 2.332 27 V HA -0.242 3.879 4.120 0.001 0.000 0.248 27 V C 2.300 178.344 176.094 -0.083 0.000 1.055 27 V CA 1.651 63.900 62.300 -0.085 0.000 1.038 27 V CB -0.335 31.482 31.823 -0.011 0.000 0.651 27 V HN 0.372 nan 8.190 nan 0.000 0.450 28 L N 0.356 121.509 121.223 -0.117 0.000 2.376 28 L HA -0.058 4.282 4.340 0.001 0.000 0.219 28 L C 2.147 178.965 176.870 -0.087 0.000 1.133 28 L CA 1.662 56.443 54.840 -0.098 0.000 0.816 28 L CB -0.467 41.513 42.059 -0.132 0.000 0.933 28 L HN 0.587 nan 8.230 nan 0.000 0.449 29 T N -4.985 109.508 114.554 -0.101 0.000 3.044 29 T HA 0.074 4.425 4.350 0.001 0.000 0.260 29 T C 1.157 175.821 174.700 -0.060 0.000 1.019 29 T CA 0.088 62.142 62.100 -0.077 0.000 0.921 29 T CB 0.304 69.117 68.868 -0.091 0.000 1.053 29 T HN 0.492 nan 8.240 nan 0.000 0.533 30 E N 2.121 122.283 120.200 -0.063 0.000 2.256 30 E HA -0.022 4.329 4.350 0.001 0.000 0.198 30 E C 1.224 177.800 176.600 -0.040 0.000 0.908 30 E CA 0.375 56.743 56.400 -0.054 0.000 0.915 30 E CB -0.343 29.318 29.700 -0.065 0.000 0.890 30 E HN 0.421 nan 8.360 nan 0.000 0.484 31 D N 0.784 121.160 120.400 -0.039 0.000 2.355 31 D HA -0.085 4.555 4.640 0.001 0.000 0.253 31 D C 0.685 176.988 176.300 0.005 0.000 1.187 31 D CA 0.289 54.273 54.000 -0.025 0.000 0.900 31 D CB 0.271 41.051 40.800 -0.033 0.000 0.915 31 D HN 0.195 nan 8.370 nan 0.000 0.516 32 E N -0.573 119.633 120.200 0.010 0.000 2.500 32 E HA 0.096 4.447 4.350 0.001 0.000 0.217 32 E C 1.711 178.346 176.600 0.058 0.000 0.848 32 E CA -0.086 56.343 56.400 0.049 0.000 1.217 32 E CB 0.134 29.847 29.700 0.022 0.000 1.217 32 E HN 0.170 nan 8.360 nan 0.000 0.573 33 M N 0.399 120.006 119.600 0.013 0.000 2.549 33 M HA 0.042 4.523 4.480 0.001 0.000 0.260 33 M C 1.879 178.167 176.300 -0.019 0.000 1.076 33 M CA 0.782 56.083 55.300 0.001 0.000 1.090 33 M CB -1.271 31.318 32.600 -0.019 0.000 1.418 33 M HN 0.042 nan 8.290 nan 0.000 0.486 34 G N -0.708 108.066 108.800 -0.044 0.000 2.535 34 G HA2 -0.131 3.830 3.960 0.001 0.000 0.218 34 G HA3 -0.131 3.830 3.960 0.001 0.000 0.218 34 G C 0.605 175.338 174.900 -0.279 0.000 1.122 34 G CA 0.394 45.406 45.100 -0.147 0.000 0.769 34 G HN 0.488 nan 8.290 nan 0.000 0.549 35 H N -0.093 118.967 119.070 -0.018 0.000 2.632 35 H HA 0.209 4.765 4.556 0.001 0.000 0.258 35 H C -1.835 173.485 175.328 -0.013 0.000 1.278 35 H CA -1.545 54.495 56.048 -0.014 0.000 1.352 35 H CB 1.970 31.725 29.762 -0.012 0.000 1.418 35 H HN 0.090 nan 8.280 nan 0.000 0.513 36 P HA -0.159 nan 4.420 nan 0.000 0.225 36 P C 1.413 178.740 177.300 0.045 0.000 1.148 36 P CA 0.967 64.088 63.100 0.036 0.000 0.779 36 P CB 0.348 32.054 31.700 0.011 0.000 0.780 37 E N 0.826 121.067 120.200 0.069 0.000 2.085 37 E HA -0.176 4.174 4.350 0.001 0.000 0.194 37 E C 1.711 178.333 176.600 0.035 0.000 0.994 37 E CA 1.214 57.644 56.400 0.051 0.000 0.801 37 E CB -1.154 28.583 29.700 0.062 0.000 0.743 37 E HN 0.351 nan 8.360 nan 0.000 0.453 38 I N -1.488 119.107 120.570 0.042 0.000 3.812 38 I HA 0.359 4.530 4.170 0.001 0.000 0.320 38 I C 1.874 178.005 176.117 0.024 0.000 1.276 38 I CA 0.179 61.492 61.300 0.021 0.000 1.164 38 I CB -0.035 37.967 38.000 0.004 0.000 1.009 38 I HN 0.052 nan 8.210 nan 0.000 0.431 39 G N 2.100 110.917 108.800 0.028 0.000 2.513 39 G HA2 -0.304 3.657 3.960 0.001 0.000 0.219 39 G HA3 -0.304 3.657 3.960 0.001 0.000 0.219 39 G C 1.089 175.998 174.900 0.015 0.000 1.160 39 G CA 1.500 46.611 45.100 0.019 0.000 0.767 39 G HN 0.407 nan 8.290 nan 0.000 0.571 40 D N 0.732 121.142 120.400 0.016 0.000 2.178 40 D HA 0.038 4.679 4.640 0.001 0.000 0.201 40 D C 2.754 179.068 176.300 0.023 0.000 0.980 40 D CA 1.104 55.115 54.000 0.019 0.000 0.842 40 D CB -0.420 40.391 40.800 0.018 0.000 0.948 40 D HN 0.343 nan 8.370 nan 0.000 0.472 41 A N 0.949 123.782 122.820 0.021 0.000 1.873 41 A HA -0.124 4.197 4.320 0.001 0.000 0.215 41 A C 2.080 179.676 177.584 0.021 0.000 1.186 41 A CA 0.759 52.810 52.037 0.024 0.000 0.616 41 A CB -0.432 18.578 19.000 0.016 0.000 0.823 41 A HN 0.100 nan 8.150 nan 0.000 0.442 42 I N 0.276 120.853 120.570 0.011 0.000 2.286 42 I HA -0.233 3.938 4.170 0.001 0.000 0.248 42 I C 2.859 178.975 176.117 -0.001 0.000 1.115 42 I CA 1.337 62.637 61.300 0.000 0.000 1.392 42 I CB -1.710 36.288 38.000 -0.004 0.000 1.065 42 I HN 0.358 nan 8.210 nan 0.000 0.418 43 A N 0.947 123.772 122.820 0.008 0.000 1.902 43 A HA -0.242 4.079 4.320 0.001 0.000 0.217 43 A C 2.443 180.046 177.584 0.032 0.000 1.181 43 A CA 1.874 53.919 52.037 0.013 0.000 0.623 43 A CB -0.529 18.483 19.000 0.019 0.000 0.818 43 A HN 0.309 nan 8.150 nan 0.000 0.443 44 R N 0.186 120.715 120.500 0.047 0.000 2.081 44 R HA -0.016 4.325 4.340 0.001 0.000 0.235 44 R C 1.924 178.264 176.300 0.066 0.000 1.131 44 R CA 1.655 57.805 56.100 0.084 0.000 0.960 44 R CB -1.049 29.306 30.300 0.092 0.000 0.856 44 R HN 0.489 nan 8.270 nan 0.000 0.436 45 L N 0.518 121.759 121.223 0.030 0.000 2.042 45 L HA -0.234 4.107 4.340 0.001 0.000 0.210 45 L C 2.376 179.226 176.870 -0.033 0.000 1.076 45 L CA 2.127 56.965 54.840 -0.003 0.000 0.749 45 L CB -0.426 41.624 42.059 -0.016 0.000 0.893 45 L HN 0.356 nan 8.230 nan 0.000 0.432 46 K N -0.084 120.297 120.400 -0.032 0.000 2.026 46 K HA -0.276 4.045 4.320 0.001 0.000 0.208 46 K C 1.996 178.581 176.600 -0.026 0.000 1.048 46 K CA 1.853 58.108 56.287 -0.052 0.000 0.929 46 K CB -0.107 32.364 32.500 -0.049 0.000 0.713 46 K HN 0.328 nan 8.250 nan 0.000 0.439 47 E N -0.004 120.202 120.200 0.010 0.000 2.110 47 E HA -0.163 4.187 4.350 0.001 0.000 0.193 47 E C 1.849 178.375 176.600 -0.124 0.000 0.988 47 E CA 1.170 57.591 56.400 0.036 0.000 0.804 47 E CB 0.172 29.957 29.700 0.142 0.000 0.745 47 E HN 0.138 nan 8.360 nan 0.000 0.458 48 V N 1.144 120.930 119.914 -0.214 0.000 2.343 48 V HA -0.264 3.857 4.120 0.001 0.000 0.247 48 V C 2.382 178.304 176.094 -0.288 0.000 1.051 48 V CA 1.383 63.382 62.300 -0.501 0.000 1.036 48 V CB -0.371 31.294 31.823 -0.263 0.000 0.654 48 V HN 0.319 nan 8.190 nan 0.000 0.451 49 L N -0.515 120.645 121.223 -0.104 0.000 2.027 49 L HA -0.190 4.151 4.340 0.001 0.000 0.206 49 L C 2.545 179.508 176.870 0.155 0.000 1.074 49 L CA 1.770 56.626 54.840 0.026 0.000 0.745 49 L CB -0.458 41.595 42.059 -0.009 0.000 0.898 49 L HN 0.338 nan 8.230 nan 0.000 0.433 50 E N -1.372 118.902 120.200 0.124 0.000 2.158 50 E HA -0.215 4.135 4.350 0.001 0.000 0.191 50 E C 1.900 178.552 176.600 0.086 0.000 0.982 50 E CA 0.787 57.299 56.400 0.187 0.000 0.823 50 E CB 0.017 29.807 29.700 0.149 0.000 0.766 50 E HN 0.394 nan 8.360 nan 0.000 0.468 51 Y N 0.936 121.180 120.300 -0.092 0.000 2.314 51 Y HA -0.057 4.493 4.550 0.001 0.000 0.293 51 Y C 1.644 177.493 175.900 -0.085 0.000 1.129 51 Y CA 1.210 59.255 58.100 -0.091 0.000 1.201 51 Y CB 0.392 38.735 38.460 -0.195 0.000 0.999 51 Y HN -0.005 nan 8.280 nan 0.000 0.541 52 N N -1.145 117.560 118.700 0.009 0.000 2.348 52 N HA 0.143 4.884 4.740 0.001 0.000 0.183 52 N C 1.291 176.831 175.510 0.050 0.000 1.094 52 N CA 0.840 53.906 53.050 0.027 0.000 0.885 52 N CB 0.315 38.779 38.487 -0.037 0.000 1.065 52 N HN 0.285 nan 8.380 nan 0.000 0.472 53 A N 0.278 123.131 122.820 0.056 0.000 2.308 53 A HA 0.271 4.592 4.320 0.001 0.000 0.217 53 A C 0.565 178.215 177.584 0.110 0.000 1.216 53 A CA 0.212 52.331 52.037 0.138 0.000 0.864 53 A CB 0.346 19.475 19.000 0.216 0.000 0.902 53 A HN -0.010 nan 8.150 nan 0.000 0.499 54 I N -1.196 119.353 120.570 -0.035 0.000 2.603 54 I HA 0.558 4.729 4.170 0.001 0.000 0.300 54 I C 1.188 177.319 176.117 0.022 0.000 1.017 54 I CA 0.730 62.033 61.300 0.005 0.000 1.098 54 I CB 1.155 39.036 38.000 -0.198 0.000 1.279 54 I HN 0.377 nan 8.210 nan 0.000 0.437 55 G N 3.748 112.589 108.800 0.068 0.000 2.192 55 G HA2 -0.132 3.829 3.960 0.001 0.000 0.193 55 G HA3 -0.132 3.829 3.960 0.001 0.000 0.193 55 G C 0.429 175.217 174.900 -0.186 0.000 0.999 55 G CA -0.119 44.943 45.100 -0.064 0.000 0.659 55 G HN 0.990 nan 8.290 nan 0.000 0.503 56 G N -0.418 108.159 108.800 -0.371 0.000 2.574 56 G HA2 0.571 4.531 3.960 0.001 0.000 0.248 56 G HA3 0.571 4.531 3.960 0.001 0.000 0.248 56 G C 0.736 175.185 174.900 -0.750 0.000 1.422 56 G CA 0.308 45.140 45.100 -0.447 0.000 1.051 56 G HN 0.270 nan 8.290 nan 0.000 0.560 57 K N -1.421 118.639 120.400 -0.566 0.000 2.354 57 K HA 0.200 4.521 4.320 0.001 0.000 0.194 57 K C -0.390 175.995 176.600 -0.359 0.000 1.038 57 K CA -0.143 55.890 56.287 -0.422 0.000 1.052 57 K CB 0.274 32.668 32.500 -0.176 0.000 0.861 57 K HN 0.522 nan 8.250 nan 0.000 0.535 58 Y N -0.132 120.126 120.300 -0.069 0.000 4.177 58 Y HA -0.329 4.221 4.550 0.001 0.000 0.227 58 Y C 0.899 176.650 175.900 -0.248 0.000 1.154 58 Y CA -0.178 57.812 58.100 -0.183 0.000 1.887 58 Y CB -2.604 35.734 38.460 -0.203 0.000 1.594 58 Y HN 0.191 nan 8.280 nan 0.000 0.668 59 N N 0.879 119.529 118.700 -0.083 0.000 2.069 59 N HA -0.138 4.602 4.740 0.001 0.000 0.191 59 N C 1.823 177.263 175.510 -0.117 0.000 1.031 59 N CA 1.924 54.934 53.050 -0.067 0.000 0.852 59 N CB -0.242 38.155 38.487 -0.150 0.000 1.018 59 N HN 0.608 nan 8.380 nan 0.000 0.423 60 R N 0.110 120.493 120.500 -0.195 0.000 2.081 60 R HA -0.046 4.295 4.340 0.001 0.000 0.235 60 R C 2.395 178.577 176.300 -0.197 0.000 1.131 60 R CA 1.397 57.364 56.100 -0.221 0.000 0.960 60 R CB -0.618 29.566 30.300 -0.192 0.000 0.856 60 R HN 0.254 nan 8.270 nan 0.000 0.436 61 G N 0.837 109.494 108.800 -0.237 0.000 2.402 61 G HA2 -0.188 3.772 3.960 0.001 0.000 0.216 61 G HA3 -0.188 3.772 3.960 0.001 0.000 0.216 61 G C 1.418 175.962 174.900 -0.594 0.000 1.162 61 G CA 0.297 45.197 45.100 -0.333 0.000 0.777 61 G HN 0.115 nan 8.290 nan 0.000 0.539 62 L N 0.615 121.384 121.223 -0.756 0.000 2.201 62 L HA -0.047 4.294 4.340 0.001 0.000 0.212 62 L C 3.065 179.633 176.870 -0.504 0.000 1.105 62 L CA 1.201 55.632 54.840 -0.683 0.000 0.775 62 L CB -0.475 41.283 42.059 -0.502 0.000 0.913 62 L HN 0.141 nan 8.230 nan 0.000 0.440 63 T N -0.779 113.598 114.554 -0.295 0.000 2.833 63 T HA -0.135 4.216 4.350 0.001 0.000 0.269 63 T C 1.997 176.557 174.700 -0.233 0.000 1.054 63 T CA 1.086 63.063 62.100 -0.204 0.000 1.135 63 T CB -0.084 68.733 68.868 -0.085 0.000 0.869 63 T HN 0.075 nan 8.240 nan 0.000 0.466 64 V N 1.024 120.803 119.914 -0.225 0.000 2.343 64 V HA -0.128 3.993 4.120 0.001 0.000 0.247 64 V C 2.580 178.550 176.094 -0.207 0.000 1.051 64 V CA 1.290 63.480 62.300 -0.183 0.000 1.036 64 V CB -0.557 31.190 31.823 -0.126 0.000 0.654 64 V HN 0.325 nan 8.190 nan 0.000 0.451 65 V N -0.613 119.126 119.914 -0.292 0.000 2.323 65 V HA -0.165 3.956 4.120 0.001 0.000 0.244 65 V C 2.409 178.330 176.094 -0.288 0.000 1.041 65 V CA 1.611 63.692 62.300 -0.365 0.000 1.025 65 V CB -0.243 31.247 31.823 -0.555 0.000 0.656 65 V HN 0.372 nan 8.190 nan 0.000 0.451 66 V N 0.637 120.333 119.914 -0.363 0.000 2.282 66 V HA -0.319 3.802 4.120 0.001 0.000 0.249 66 V C 2.749 178.707 176.094 -0.227 0.000 1.057 66 V CA 2.324 64.424 62.300 -0.333 0.000 1.032 66 V CB -1.208 30.304 31.823 -0.519 0.000 0.645 66 V HN 0.566 nan 8.190 nan 0.000 0.447 67 A N -0.739 121.956 122.820 -0.208 0.000 1.933 67 A HA -0.239 4.082 4.320 0.001 0.000 0.218 67 A C 2.099 179.599 177.584 -0.140 0.000 1.175 67 A CA 2.002 53.928 52.037 -0.185 0.000 0.628 67 A CB -0.696 18.188 19.000 -0.192 0.000 0.814 67 A HN 0.563 nan 8.150 nan 0.000 0.444 68 F N 0.715 120.511 119.950 -0.256 0.000 2.146 68 F HA -0.113 4.415 4.527 0.001 0.000 0.298 68 F C 2.282 177.958 175.800 -0.206 0.000 1.096 68 F CA 1.673 59.533 58.000 -0.233 0.000 1.275 68 F CB -0.253 38.589 39.000 -0.264 0.000 1.008 68 F HN 0.113 nan 8.300 nan 0.000 0.480 69 R N 0.281 120.594 120.500 -0.313 0.000 2.115 69 R HA -0.116 4.225 4.340 0.001 0.000 0.230 69 R C 1.944 178.056 176.300 -0.314 0.000 1.111 69 R CA 1.676 57.555 56.100 -0.368 0.000 0.976 69 R CB -0.396 29.777 30.300 -0.211 0.000 0.870 69 R HN 0.462 nan 8.270 nan 0.000 0.445 70 E N 0.143 120.191 120.200 -0.253 0.000 2.371 70 E HA -0.039 4.312 4.350 0.001 0.000 0.194 70 E C 1.548 178.017 176.600 -0.219 0.000 1.012 70 E CA 0.531 56.806 56.400 -0.208 0.000 0.860 70 E CB 0.265 29.857 29.700 -0.180 0.000 0.811 70 E HN 0.304 nan 8.360 nan 0.000 0.502 71 L N 0.478 121.544 121.223 -0.261 0.000 2.590 71 L HA 0.148 4.488 4.340 0.001 0.000 0.227 71 L C 0.218 176.941 176.870 -0.245 0.000 1.099 71 L CA -0.022 54.683 54.840 -0.225 0.000 0.872 71 L CB 0.904 42.844 42.059 -0.198 0.000 1.088 71 L HN -0.111 nan 8.230 nan 0.000 0.479 72 V N 0.054 119.744 119.914 -0.374 0.000 2.513 72 V HA 0.193 4.314 4.120 0.001 0.000 0.299 72 V C 0.117 176.037 176.094 -0.291 0.000 1.035 72 V CA -1.023 61.049 62.300 -0.379 0.000 0.889 72 V CB 1.903 33.294 31.823 -0.721 0.000 0.988 72 V HN 0.103 nan 8.190 nan 0.000 0.440 73 E N 5.276 125.367 120.200 -0.181 0.000 2.414 73 E HA 0.048 4.399 4.350 0.001 0.000 0.263 73 E C -1.640 174.883 176.600 -0.129 0.000 1.000 73 E CA -1.256 55.067 56.400 -0.129 0.000 0.914 73 E CB 0.913 30.567 29.700 -0.078 0.000 0.948 73 E HN 0.442 nan 8.360 nan 0.000 0.444 74 P HA -0.210 nan 4.420 nan 0.000 0.218 74 P C 1.163 178.431 177.300 -0.055 0.000 1.148 74 P CA 1.183 64.230 63.100 -0.089 0.000 0.822 74 P CB 0.115 31.776 31.700 -0.066 0.000 0.784 75 R N 0.554 121.030 120.500 -0.040 0.000 2.316 75 R HA 0.010 4.351 4.340 0.001 0.000 0.202 75 R C 0.988 177.283 176.300 -0.008 0.000 1.029 75 R CA 1.255 57.345 56.100 -0.018 0.000 1.018 75 R CB -0.895 29.397 30.300 -0.013 0.000 0.888 75 R HN 0.202 nan 8.270 nan 0.000 0.471 76 K N 0.560 120.947 120.400 -0.022 0.000 2.358 76 K HA 0.140 4.461 4.320 0.001 0.000 0.200 76 K C 0.180 176.795 176.600 0.025 0.000 1.030 76 K CA -0.003 56.286 56.287 0.004 0.000 1.097 76 K CB 0.653 33.150 32.500 -0.006 0.000 0.862 76 K HN 0.257 nan 8.250 nan 0.000 0.534 77 Q N 2.737 122.533 119.800 -0.007 0.000 3.207 77 Q HA 0.016 4.356 4.340 0.001 0.000 0.335 77 Q C -0.498 175.549 176.000 0.078 0.000 1.374 77 Q CA -0.219 55.607 55.803 0.038 0.000 1.023 77 Q CB 0.087 28.791 28.738 -0.057 0.000 1.576 77 Q HN 0.300 nan 8.270 nan 0.000 0.515 78 D N -0.687 119.768 120.400 0.091 0.000 2.384 78 D HA 0.031 4.672 4.640 0.001 0.000 0.244 78 D C 0.848 177.208 176.300 0.099 0.000 1.251 78 D CA 0.003 54.052 54.000 0.081 0.000 0.961 78 D CB 0.923 41.765 40.800 0.070 0.000 1.116 78 D HN 0.163 nan 8.370 nan 0.000 0.484 79 A N 0.527 123.400 122.820 0.088 0.000 1.948 79 A HA -0.247 4.073 4.320 0.001 0.000 0.220 79 A C 1.699 179.348 177.584 0.109 0.000 1.177 79 A CA 1.987 54.084 52.037 0.100 0.000 0.636 79 A CB -0.537 18.512 19.000 0.083 0.000 0.815 79 A HN 0.593 nan 8.150 nan 0.000 0.449 80 D N -0.552 119.907 120.400 0.098 0.000 2.103 80 D HA -0.044 4.597 4.640 0.001 0.000 0.199 80 D C 2.290 178.652 176.300 0.103 0.000 0.978 80 D CA 1.447 55.509 54.000 0.103 0.000 0.829 80 D CB -0.446 40.406 40.800 0.086 0.000 0.981 80 D HN 0.340 nan 8.370 nan 0.000 0.464 81 S N 0.224 115.994 115.700 0.116 0.000 2.383 81 S HA -0.114 4.356 4.470 0.001 0.000 0.229 81 S C 1.784 176.361 174.600 -0.039 0.000 1.030 81 S CA 0.563 58.838 58.200 0.124 0.000 1.002 81 S CB -0.053 63.330 63.200 0.304 0.000 0.829 81 S HN 0.111 nan 8.310 nan 0.000 0.467 82 L N 1.410 122.655 121.223 0.036 0.000 2.109 82 L HA 0.047 4.388 4.340 0.001 0.000 0.207 82 L C 2.478 179.251 176.870 -0.162 0.000 1.086 82 L CA 1.510 56.290 54.840 -0.099 0.000 0.760 82 L CB -1.187 40.908 42.059 0.059 0.000 0.910 82 L HN 0.331 nan 8.230 nan 0.000 0.437 83 Q N -0.538 119.301 119.800 0.065 0.000 2.124 83 Q HA -0.191 4.149 4.340 0.001 0.000 0.202 83 Q C 2.351 178.350 176.000 -0.002 0.000 0.977 83 Q CA 1.415 57.283 55.803 0.110 0.000 0.850 83 Q CB 0.084 28.918 28.738 0.160 0.000 0.901 83 Q HN 0.365 nan 8.270 nan 0.000 0.429 84 R N -0.342 120.151 120.500 -0.010 0.000 2.081 84 R HA -0.116 4.224 4.340 0.001 0.000 0.235 84 R C 2.298 178.476 176.300 -0.203 0.000 1.131 84 R CA 1.154 57.231 56.100 -0.039 0.000 0.960 84 R CB -0.356 29.970 30.300 0.043 0.000 0.856 84 R HN 0.305 nan 8.270 nan 0.000 0.436 85 A N 0.206 122.743 122.820 -0.471 0.000 1.933 85 A HA -0.162 4.159 4.320 0.001 0.000 0.218 85 A C 1.795 179.200 177.584 -0.299 0.000 1.175 85 A CA 0.956 52.619 52.037 -0.623 0.000 0.628 85 A CB -0.805 17.511 19.000 -1.139 0.000 0.814 85 A HN 0.457 nan 8.150 nan 0.000 0.444 86 W N -0.021 121.199 121.300 -0.133 0.000 2.358 86 W HA -0.114 4.547 4.660 0.001 0.000 0.303 86 W C 2.576 179.203 176.519 0.179 0.000 1.208 86 W CA 1.339 58.696 57.345 0.019 0.000 1.274 86 W CB -0.467 28.826 29.460 -0.279 0.000 1.138 86 W HN 0.217 nan 8.180 nan 0.000 0.515 87 T N 0.157 114.844 114.554 0.222 0.000 2.777 87 T HA -0.164 4.187 4.350 0.001 0.000 0.266 87 T C 1.771 176.529 174.700 0.097 0.000 1.040 87 T CA 1.488 63.630 62.100 0.071 0.000 1.141 87 T CB -0.563 68.006 68.868 -0.498 0.000 0.868 87 T HN -0.116 nan 8.240 nan 0.000 0.444 88 V N 1.359 121.309 119.914 0.059 0.000 2.515 88 V HA -0.037 4.084 4.120 0.001 0.000 0.250 88 V C 2.810 179.020 176.094 0.192 0.000 1.058 88 V CA 1.738 64.101 62.300 0.105 0.000 1.064 88 V CB -1.240 30.622 31.823 0.065 0.000 0.675 88 V HN 0.572 nan 8.190 nan 0.000 0.461 89 G N -1.303 107.612 108.800 0.193 0.000 2.422 89 G HA2 -0.254 3.706 3.960 0.001 0.000 0.218 89 G HA3 -0.254 3.706 3.960 0.001 0.000 0.218 89 G C 1.368 176.440 174.900 0.287 0.000 1.146 89 G CA 0.439 45.675 45.100 0.227 0.000 0.769 89 G HN 0.589 nan 8.290 nan 0.000 0.547 90 W N 0.043 121.544 121.300 0.335 0.000 2.467 90 W HA 0.015 4.675 4.660 0.001 0.000 0.275 90 W C 2.694 179.287 176.519 0.123 0.000 1.239 90 W CA 0.234 57.695 57.345 0.195 0.000 1.266 90 W CB -0.262 29.197 29.460 -0.002 0.000 1.112 90 W HN 0.164 nan 8.180 nan 0.000 0.576 91 C N -0.867 118.585 119.300 0.253 0.000 2.413 91 C HA -0.198 4.263 4.460 0.001 0.000 0.276 91 C C 2.625 177.758 174.990 0.237 0.000 1.248 91 C CA 1.038 60.085 59.018 0.048 0.000 1.742 91 C CB -1.323 26.237 27.740 -0.299 0.000 2.017 91 C HN 0.156 nan 8.230 nan 0.000 0.481 92 V N 0.530 120.678 119.914 0.391 0.000 2.343 92 V HA -0.186 3.935 4.120 0.001 0.000 0.247 92 V C 2.496 178.754 176.094 0.273 0.000 1.051 92 V CA 2.184 64.712 62.300 0.380 0.000 1.036 92 V CB -0.673 31.280 31.823 0.217 0.000 0.654 92 V HN 0.452 nan 8.190 nan 0.000 0.451 93 E N 0.228 120.576 120.200 0.247 0.000 2.106 93 E HA -0.133 4.218 4.350 0.001 0.000 0.192 93 E C 2.061 178.824 176.600 0.272 0.000 0.984 93 E CA 1.137 57.687 56.400 0.251 0.000 0.806 93 E CB -0.326 29.505 29.700 0.219 0.000 0.750 93 E HN 0.537 nan 8.360 nan 0.000 0.458 94 L N -0.250 121.134 121.223 0.268 0.000 2.093 94 L HA -0.147 4.193 4.340 0.001 0.000 0.208 94 L C 2.316 179.234 176.870 0.081 0.000 1.085 94 L CA 0.537 55.478 54.840 0.168 0.000 0.755 94 L CB -0.439 41.678 42.059 0.097 0.000 0.904 94 L HN 0.241 nan 8.230 nan 0.000 0.435 95 L N 0.230 121.490 121.223 0.062 0.000 2.012 95 L HA -0.261 4.080 4.340 0.001 0.000 0.210 95 L C 2.606 179.306 176.870 -0.283 0.000 1.073 95 L CA 1.888 56.672 54.840 -0.093 0.000 0.748 95 L CB -0.628 41.468 42.059 0.063 0.000 0.891 95 L HN 0.239 nan 8.230 nan 0.000 0.431 96 Q N -0.067 119.740 119.800 0.011 0.000 2.045 96 Q HA -0.226 4.115 4.340 0.001 0.000 0.206 96 Q C 2.149 178.201 176.000 0.087 0.000 0.991 96 Q CA 2.698 58.580 55.803 0.133 0.000 0.851 96 Q CB -0.711 28.183 28.738 0.260 0.000 0.911 96 Q HN 0.582 nan 8.270 nan 0.000 0.418 97 A N -0.256 122.633 122.820 0.116 0.000 1.933 97 A HA -0.142 4.178 4.320 0.001 0.000 0.218 97 A C 2.008 179.662 177.584 0.117 0.000 1.175 97 A CA 1.456 53.567 52.037 0.124 0.000 0.628 97 A CB -1.097 17.985 19.000 0.137 0.000 0.814 97 A HN 0.631 nan 8.150 nan 0.000 0.444 98 F N 0.322 120.209 119.950 -0.105 0.000 2.095 98 F HA -0.178 4.350 4.527 0.001 0.000 0.298 98 F C 1.778 177.561 175.800 -0.027 0.000 1.104 98 F CA 1.521 59.446 58.000 -0.124 0.000 1.232 98 F CB -0.717 38.121 39.000 -0.270 0.000 0.987 98 F HN 0.197 nan 8.300 nan 0.000 0.475 99 F N 0.732 120.478 119.950 -0.339 0.000 2.134 99 F HA -0.131 4.397 4.527 0.001 0.000 0.299 99 F C 2.343 178.014 175.800 -0.216 0.000 1.097 99 F CA 1.124 58.846 58.000 -0.463 0.000 1.264 99 F CB -1.427 37.354 39.000 -0.365 0.000 1.001 99 F HN 0.025 nan 8.300 nan 0.000 0.479 100 L N -1.086 120.206 121.223 0.116 0.000 2.056 100 L HA -0.161 4.180 4.340 0.001 0.000 0.207 100 L C 2.418 179.357 176.870 0.114 0.000 1.078 100 L CA 0.655 55.566 54.840 0.120 0.000 0.749 100 L CB -0.975 41.170 42.059 0.142 0.000 0.901 100 L HN -0.052 nan 8.230 nan 0.000 0.433 101 V N 0.380 120.369 119.914 0.124 0.000 2.295 101 V HA -0.294 3.827 4.120 0.001 0.000 0.246 101 V C 2.785 178.944 176.094 0.108 0.000 1.049 101 V CA 1.959 64.368 62.300 0.183 0.000 1.024 101 V CB -0.761 31.187 31.823 0.208 0.000 0.648 101 V HN 0.475 nan 8.190 nan 0.000 0.447 102 A N -0.333 122.503 122.820 0.028 0.000 1.898 102 A HA -0.226 4.095 4.320 0.001 0.000 0.216 102 A C 1.979 179.525 177.584 -0.064 0.000 1.181 102 A CA 1.919 53.937 52.037 -0.033 0.000 0.620 102 A CB -0.620 18.317 19.000 -0.105 0.000 0.819 102 A HN 0.533 nan 8.150 nan 0.000 0.442 103 D N 0.305 120.680 120.400 -0.042 0.000 2.144 103 D HA -0.110 4.531 4.640 0.001 0.000 0.199 103 D C 1.208 177.493 176.300 -0.026 0.000 0.984 103 D CA 1.252 55.231 54.000 -0.036 0.000 0.834 103 D CB -0.358 40.437 40.800 -0.009 0.000 0.955 103 D HN 0.367 nan 8.370 nan 0.000 0.465 104 D N -0.012 120.396 120.400 0.015 0.000 2.178 104 D HA -0.049 4.592 4.640 0.001 0.000 0.202 104 D C 2.235 178.436 176.300 -0.166 0.000 0.974 104 D CA 0.293 54.331 54.000 0.063 0.000 0.841 104 D CB -0.024 40.920 40.800 0.239 0.000 0.953 104 D HN 0.301 nan 8.370 nan 0.000 0.478 105 I N 0.232 120.539 120.570 -0.438 0.000 2.193 105 I HA -0.212 3.959 4.170 0.001 0.000 0.240 105 I C 2.480 178.371 176.117 -0.378 0.000 1.084 105 I CA 0.772 61.566 61.300 -0.844 0.000 1.365 105 I CB -0.193 37.466 38.000 -0.568 0.000 1.064 105 I HN -0.080 nan 8.210 nan 0.000 0.410 106 M N 0.303 119.784 119.600 -0.199 0.000 2.159 106 M HA -0.208 4.273 4.480 0.001 0.000 0.263 106 M C 1.111 177.373 176.300 -0.065 0.000 1.063 106 M CA 1.629 56.865 55.300 -0.107 0.000 1.110 106 M CB -0.485 32.071 32.600 -0.073 0.000 1.374 106 M HN 0.184 nan 8.290 nan 0.000 0.411 107 D N -0.134 120.238 120.400 -0.047 0.000 2.340 107 D HA 0.052 4.693 4.640 0.001 0.000 0.220 107 D C 0.317 176.634 176.300 0.028 0.000 1.039 107 D CA 0.292 54.291 54.000 -0.002 0.000 0.866 107 D CB -0.012 40.798 40.800 0.017 0.000 0.913 107 D HN 0.112 nan 8.370 nan 0.000 0.523 108 S N -0.013 115.704 115.700 0.028 0.000 3.614 108 S HA -0.176 4.294 4.470 0.001 0.000 0.360 108 S C 0.352 175.068 174.600 0.193 0.000 1.023 108 S CA 0.221 58.505 58.200 0.140 0.000 1.114 108 S CB -1.657 61.601 63.200 0.097 0.000 0.907 108 S HN 0.235 nan 8.310 nan 0.000 0.470 109 S N 0.201 116.030 115.700 0.216 0.000 2.584 109 S HA 0.396 4.867 4.470 0.001 0.000 0.270 109 S C 1.558 176.277 174.600 0.198 0.000 1.346 109 S CA -0.486 57.825 58.200 0.185 0.000 1.018 109 S CB 0.706 64.010 63.200 0.172 0.000 0.899 109 S HN 0.442 nan 8.310 nan 0.000 0.542 110 L N 0.455 121.739 121.223 0.102 0.000 2.388 110 L HA 0.165 4.506 4.340 0.001 0.000 0.209 110 L C 1.017 177.914 176.870 0.044 0.000 1.061 110 L CA 0.413 55.276 54.840 0.038 0.000 0.834 110 L CB -0.044 42.027 42.059 0.020 0.000 1.029 110 L HN 0.749 nan 8.230 nan 0.000 0.473 111 T N -1.588 113.009 114.554 0.072 0.000 2.901 111 T HA 0.696 5.047 4.350 0.001 0.000 0.293 111 T C -0.787 173.971 174.700 0.097 0.000 1.084 111 T CA -0.796 61.352 62.100 0.080 0.000 1.008 111 T CB 2.935 71.835 68.868 0.053 0.000 1.170 111 T HN 0.067 nan 8.240 nan 0.000 0.509 112 R N 0.099 120.658 120.500 0.098 0.000 2.536 112 R HA 0.577 4.918 4.340 0.001 0.000 0.269 112 R C -0.507 175.828 176.300 0.059 0.000 1.113 112 R CA -0.474 55.681 56.100 0.093 0.000 0.948 112 R CB 0.771 31.154 30.300 0.137 0.000 1.237 112 R HN 0.799 nan 8.270 nan 0.000 0.441 113 R N 3.115 123.637 120.500 0.036 0.000 3.627 113 R HA -0.246 4.095 4.340 0.001 0.000 0.281 113 R C 0.822 177.123 176.300 0.003 0.000 1.140 113 R CA 1.272 57.375 56.100 0.005 0.000 0.761 113 R CB -1.787 28.502 30.300 -0.018 0.000 1.181 113 R HN 1.309 nan 8.270 nan 0.000 0.472 114 G N -0.805 108.006 108.800 0.019 0.000 2.320 114 G HA2 -0.413 3.547 3.960 0.001 0.000 0.242 114 G HA3 -0.413 3.547 3.960 0.001 0.000 0.242 114 G C 0.142 175.060 174.900 0.029 0.000 1.033 114 G CA 0.663 45.774 45.100 0.018 0.000 0.620 114 G HN 0.635 nan 8.290 nan 0.000 0.517 115 Q N 0.475 120.296 119.800 0.036 0.000 2.207 115 Q HA 0.754 5.094 4.340 0.001 0.000 0.237 115 Q C 0.400 176.469 176.000 0.114 0.000 0.998 115 Q CA -1.130 54.712 55.803 0.064 0.000 0.951 115 Q CB 1.327 30.090 28.738 0.040 0.000 1.213 115 Q HN 0.403 nan 8.270 nan 0.000 0.499 116 I N 1.271 121.934 120.570 0.155 0.000 2.618 116 I HA -0.009 4.161 4.170 0.001 0.000 0.284 116 I C 0.058 176.318 176.117 0.237 0.000 1.146 116 I CA -0.679 60.704 61.300 0.139 0.000 1.425 116 I CB 0.287 38.343 38.000 0.094 0.000 1.383 116 I HN 0.664 nan 8.210 nan 0.000 0.562 117 C N 6.428 125.823 119.300 0.157 0.000 2.611 117 C HA -0.116 4.344 4.460 0.001 0.000 0.416 117 C C 1.850 176.987 174.990 0.245 0.000 1.366 117 C CA -0.362 58.809 59.018 0.255 0.000 1.761 117 C CB -0.282 27.602 27.740 0.242 0.000 2.619 117 C HN 0.992 nan 8.230 nan 0.000 0.606 118 W N 2.806 124.222 121.300 0.194 0.000 2.290 118 W HA -0.292 4.369 4.660 0.001 0.000 0.318 118 W C 2.024 178.531 176.519 -0.021 0.000 1.248 118 W CA 2.401 59.737 57.345 -0.016 0.000 1.263 118 W CB -0.466 29.049 29.460 0.092 0.000 1.147 118 W HN 0.997 nan 8.180 nan 0.000 0.494 119 Y N 0.592 120.887 120.300 -0.009 0.000 2.574 119 Y HA -0.024 4.527 4.550 0.001 0.000 0.294 119 Y C 2.108 177.909 175.900 -0.166 0.000 1.142 119 Y CA 1.255 59.260 58.100 -0.158 0.000 1.314 119 Y CB -1.270 37.188 38.460 -0.003 0.000 0.991 119 Y HN -0.044 nan 8.280 nan 0.000 0.555 120 Q N 1.274 120.618 119.800 -0.759 0.000 2.425 120 Q HA 0.093 4.433 4.340 0.001 0.000 0.204 120 Q C 0.044 175.826 176.000 -0.364 0.000 0.933 120 Q CA 0.360 55.778 55.803 -0.641 0.000 0.939 120 Q CB 0.208 28.605 28.738 -0.567 0.000 1.044 120 Q HN 0.559 nan 8.270 nan 0.000 0.513 121 K N 1.861 122.032 120.400 -0.382 0.000 2.355 121 K HA 0.155 4.476 4.320 0.001 0.000 0.270 121 K C -2.372 174.037 176.600 -0.318 0.000 1.003 121 K CA -1.534 54.547 56.287 -0.343 0.000 0.957 121 K CB 0.029 32.237 32.500 -0.487 0.000 0.939 121 K HN -0.110 nan 8.250 nan 0.000 0.482 122 P HA -0.026 nan 4.420 nan 0.000 0.267 122 P C 0.379 177.563 177.300 -0.193 0.000 1.205 122 P CA 0.586 63.583 63.100 -0.171 0.000 0.765 122 P CB 0.549 32.180 31.700 -0.115 0.000 0.828 123 G N 1.305 110.008 108.800 -0.162 0.000 2.155 123 G HA2 -0.260 3.701 3.960 0.001 0.000 0.257 123 G HA3 -0.260 3.701 3.960 0.001 0.000 0.257 123 G C 0.611 175.386 174.900 -0.209 0.000 0.983 123 G CA 0.317 45.327 45.100 -0.150 0.000 0.676 123 G HN 0.410 nan 8.290 nan 0.000 0.528 124 V N -0.202 119.530 119.914 -0.304 0.000 2.868 124 V HA 0.656 4.777 4.120 0.001 0.000 0.227 124 V C 2.525 178.496 176.094 -0.204 0.000 1.136 124 V CA 1.859 63.930 62.300 -0.382 0.000 1.206 124 V CB -0.693 30.625 31.823 -0.841 0.000 0.997 124 V HN 1.988 nan 8.190 nan 0.000 0.505 125 G N 0.768 109.466 108.800 -0.170 0.000 2.574 125 G HA2 -0.284 3.677 3.960 0.001 0.000 0.282 125 G HA3 -0.284 3.677 3.960 0.001 0.000 0.282 125 G C 0.421 175.361 174.900 0.067 0.000 1.257 125 G CA 0.374 45.469 45.100 -0.009 0.000 0.956 125 G HN 0.277 nan 8.290 nan 0.000 0.560 126 L N 1.645 122.908 121.223 0.067 0.000 2.450 126 L HA 0.050 4.391 4.340 0.001 0.000 0.224 126 L C 2.455 179.360 176.870 0.057 0.000 1.149 126 L CA 2.147 57.022 54.840 0.059 0.000 0.816 126 L CB -0.981 41.102 42.059 0.039 0.000 0.932 126 L HN 0.534 nan 8.230 nan 0.000 0.449 127 D N -0.210 120.215 120.400 0.041 0.000 2.271 127 D HA -0.171 4.469 4.640 0.001 0.000 0.207 127 D C 2.209 178.584 176.300 0.125 0.000 0.983 127 D CA 1.206 55.242 54.000 0.061 0.000 0.878 127 D CB 0.031 40.850 40.800 0.031 0.000 0.920 127 D HN 0.337 nan 8.370 nan 0.000 0.479 128 A N 0.449 123.354 122.820 0.142 0.000 2.084 128 A HA -0.181 4.140 4.320 0.001 0.000 0.221 128 A C 2.264 179.994 177.584 0.244 0.000 1.161 128 A CA 0.753 52.966 52.037 0.293 0.000 0.653 128 A CB -0.669 18.526 19.000 0.326 0.000 0.802 128 A HN 0.260 nan 8.150 nan 0.000 0.457 129 I N -0.620 120.042 120.570 0.153 0.000 2.252 129 I HA -0.243 3.928 4.170 0.001 0.000 0.245 129 I C 2.400 178.610 176.117 0.154 0.000 1.102 129 I CA 1.644 63.024 61.300 0.133 0.000 1.385 129 I CB -0.349 37.703 38.000 0.086 0.000 1.064 129 I HN 0.406 nan 8.210 nan 0.000 0.414 130 N N 0.887 119.670 118.700 0.138 0.000 2.188 130 N HA -0.196 4.544 4.740 0.001 0.000 0.184 130 N C 1.474 177.073 175.510 0.148 0.000 1.018 130 N CA 1.398 54.523 53.050 0.125 0.000 0.858 130 N CB -0.044 38.503 38.487 0.100 0.000 0.989 130 N HN 0.178 nan 8.380 nan 0.000 0.426 131 D N 0.112 120.631 120.400 0.199 0.000 2.104 131 D HA -0.150 4.490 4.640 0.001 0.000 0.194 131 D C 1.789 178.193 176.300 0.175 0.000 0.994 131 D CA 1.393 55.519 54.000 0.211 0.000 0.830 131 D CB -0.595 40.438 40.800 0.388 0.000 0.959 131 D HN 0.411 nan 8.370 nan 0.000 0.452 132 A N 1.388 124.347 122.820 0.232 0.000 1.883 132 A HA -0.222 4.099 4.320 0.001 0.000 0.217 132 A C 2.013 179.799 177.584 0.336 0.000 1.186 132 A CA 1.563 53.786 52.037 0.311 0.000 0.624 132 A CB -0.523 18.668 19.000 0.318 0.000 0.822 132 A HN 0.138 nan 8.150 nan 0.000 0.444 133 N N 0.097 118.938 118.700 0.235 0.000 2.166 133 N HA -0.085 4.656 4.740 0.001 0.000 0.186 133 N C 1.674 177.177 175.510 -0.011 0.000 1.019 133 N CA 1.224 54.327 53.050 0.088 0.000 0.856 133 N CB -0.505 38.041 38.487 0.098 0.000 0.993 133 N HN 0.518 nan 8.380 nan 0.000 0.426 134 L N 0.705 121.949 121.223 0.034 0.000 2.042 134 L HA -0.145 4.195 4.340 0.001 0.000 0.210 134 L C 2.203 179.057 176.870 -0.025 0.000 1.076 134 L CA 0.865 55.708 54.840 0.006 0.000 0.749 134 L CB -0.453 41.622 42.059 0.027 0.000 0.893 134 L HN 0.125 nan 8.230 nan 0.000 0.432 135 L N -0.472 120.749 121.223 -0.002 0.000 2.079 135 L HA -0.242 4.099 4.340 0.001 0.000 0.210 135 L C 2.629 179.430 176.870 -0.116 0.000 1.081 135 L CA 1.349 56.181 54.840 -0.014 0.000 0.752 135 L CB -0.467 41.635 42.059 0.071 0.000 0.896 135 L HN 0.347 nan 8.230 nan 0.000 0.433 136 E N 0.286 120.318 120.200 -0.280 0.000 2.107 136 E HA -0.209 4.142 4.350 0.001 0.000 0.191 136 E C 2.226 178.708 176.600 -0.197 0.000 0.982 136 E CA 0.979 57.076 56.400 -0.505 0.000 0.809 136 E CB 0.051 29.069 29.700 -1.137 0.000 0.756 136 E HN 0.458 nan 8.360 nan 0.000 0.459 137 A N 0.523 123.282 122.820 -0.102 0.000 1.933 137 A HA -0.172 4.149 4.320 0.001 0.000 0.218 137 A C 2.414 179.995 177.584 -0.004 0.000 1.175 137 A CA 1.248 53.296 52.037 0.017 0.000 0.628 137 A CB -0.854 18.145 19.000 -0.002 0.000 0.814 137 A HN 0.505 nan 8.150 nan 0.000 0.444 138 C N -0.733 118.525 119.300 -0.069 0.000 2.422 138 C HA -0.068 4.393 4.460 0.001 0.000 0.279 138 C C 2.506 177.405 174.990 -0.152 0.000 1.305 138 C CA 0.798 59.767 59.018 -0.081 0.000 1.757 138 C CB -1.443 26.252 27.740 -0.075 0.000 1.962 138 C HN 0.639 nan 8.230 nan 0.000 0.499 139 I N -0.183 120.212 120.570 -0.291 0.000 2.118 139 I HA -0.284 3.887 4.170 0.001 0.000 0.241 139 I C 2.199 177.949 176.117 -0.611 0.000 1.070 139 I CA 2.047 63.008 61.300 -0.564 0.000 1.327 139 I CB -0.462 36.967 38.000 -0.953 0.000 1.034 139 I HN 0.323 nan 8.210 nan 0.000 0.405 140 Y N 0.255 120.461 120.300 -0.157 0.000 2.395 140 Y HA -0.058 4.492 4.550 0.001 0.000 0.293 140 Y C 2.612 178.502 175.900 -0.017 0.000 1.123 140 Y CA 0.685 58.728 58.100 -0.096 0.000 1.227 140 Y CB -0.513 37.899 38.460 -0.079 0.000 1.012 140 Y HN -0.004 nan 8.280 nan 0.000 0.552 141 R N 0.074 120.615 120.500 0.067 0.000 2.073 141 R HA -0.152 4.188 4.340 0.001 0.000 0.234 141 R C 2.137 178.479 176.300 0.071 0.000 1.134 141 R CA 1.623 57.759 56.100 0.061 0.000 0.952 141 R CB -0.742 29.573 30.300 0.025 0.000 0.850 141 R HN 0.339 nan 8.270 nan 0.000 0.433 142 L N 0.753 121.993 121.223 0.030 0.000 2.012 142 L HA -0.236 4.105 4.340 0.001 0.000 0.210 142 L C 2.485 179.466 176.870 0.184 0.000 1.073 142 L CA 1.364 56.270 54.840 0.109 0.000 0.748 142 L CB -0.539 41.505 42.059 -0.025 0.000 0.891 142 L HN 0.234 nan 8.230 nan 0.000 0.431 143 L N -0.168 121.103 121.223 0.081 0.000 2.042 143 L HA -0.262 4.079 4.340 0.001 0.000 0.210 143 L C 2.719 179.815 176.870 0.378 0.000 1.076 143 L CA 1.504 56.467 54.840 0.205 0.000 0.749 143 L CB -0.512 41.617 42.059 0.116 0.000 0.893 143 L HN 0.303 nan 8.230 nan 0.000 0.432 144 K N 0.054 120.644 120.400 0.316 0.000 2.057 144 K HA -0.192 4.128 4.320 0.001 0.000 0.206 144 K C 2.110 178.734 176.600 0.041 0.000 1.050 144 K CA 1.072 57.483 56.287 0.208 0.000 0.935 144 K CB 0.026 32.633 32.500 0.178 0.000 0.715 144 K HN 0.051 nan 8.250 nan 0.000 0.439 145 L N 0.261 121.532 121.223 0.080 0.000 2.201 145 L HA -0.094 4.247 4.340 0.001 0.000 0.212 145 L C 1.307 178.079 176.870 -0.163 0.000 1.105 145 L CA 1.687 56.500 54.840 -0.046 0.000 0.775 145 L CB -0.380 41.665 42.059 -0.024 0.000 0.913 145 L HN 0.262 nan 8.230 nan 0.000 0.440 146 Y N -3.907 116.401 120.300 0.013 0.000 2.467 146 Y HA 0.109 4.660 4.550 0.001 0.000 0.259 146 Y C 1.974 177.887 175.900 0.022 0.000 1.084 146 Y CA 0.029 58.146 58.100 0.029 0.000 1.275 146 Y CB 0.194 38.697 38.460 0.072 0.000 1.208 146 Y HN 0.016 nan 8.280 nan 0.000 0.511 147 C N -0.605 118.792 119.300 0.161 0.000 3.525 147 C HA 0.253 4.714 4.460 0.001 0.000 0.289 147 C C 2.349 177.197 174.990 -0.236 0.000 1.496 147 C CA -0.645 58.430 59.018 0.094 0.000 1.804 147 C CB -0.115 27.838 27.740 0.355 0.000 2.708 147 C HN 0.336 nan 8.230 nan 0.000 0.642 148 R N 2.250 122.467 120.500 -0.472 0.000 2.133 148 R HA -0.168 4.172 4.340 0.001 0.000 0.247 148 R C 1.275 177.177 176.300 -0.663 0.000 1.151 148 R CA 1.750 57.271 56.100 -0.964 0.000 0.971 148 R CB -0.054 29.939 30.300 -0.510 0.000 0.866 148 R HN 0.653 nan 8.270 nan 0.000 0.447 149 E N -0.260 119.730 120.200 -0.350 0.000 2.472 149 E HA 0.017 4.367 4.350 0.001 0.000 0.196 149 E C 0.019 176.497 176.600 -0.203 0.000 1.033 149 E CA -0.202 56.062 56.400 -0.226 0.000 0.886 149 E CB 0.355 29.964 29.700 -0.151 0.000 0.944 149 E HN 0.217 nan 8.360 nan 0.000 0.492 150 Q N 1.167 120.800 119.800 -0.278 0.000 2.340 150 Q HA 0.055 4.396 4.340 0.001 0.000 0.249 150 Q C -1.555 174.229 176.000 -0.359 0.000 0.957 150 Q CA -1.561 53.987 55.803 -0.425 0.000 0.882 150 Q CB 0.279 28.477 28.738 -0.900 0.000 1.235 150 Q HN 0.035 nan 8.270 nan 0.000 0.439 151 P HA -0.131 nan 4.420 nan 0.000 0.225 151 P C 0.416 177.712 177.300 -0.006 0.000 1.148 151 P CA 1.316 64.367 63.100 -0.081 0.000 0.779 151 P CB -0.007 31.701 31.700 0.014 0.000 0.780 152 Y N -4.393 115.990 120.300 0.138 0.000 2.524 152 Y HA 0.276 4.827 4.550 0.001 0.000 0.266 152 Y C 2.073 178.033 175.900 0.100 0.000 1.180 152 Y CA -1.742 56.425 58.100 0.111 0.000 1.244 152 Y CB -1.609 36.950 38.460 0.165 0.000 1.125 152 Y HN -0.230 nan 8.280 nan 0.000 0.524 153 Y N 1.737 122.011 120.300 -0.043 0.000 2.049 153 Y HA -0.262 4.289 4.550 0.001 0.000 0.277 153 Y C 2.185 178.126 175.900 0.067 0.000 1.143 153 Y CA 1.998 60.112 58.100 0.023 0.000 1.115 153 Y CB -0.692 37.739 38.460 -0.050 0.000 0.975 153 Y HN 0.316 nan 8.280 nan 0.000 0.487 154 L N 1.133 122.289 121.223 -0.111 0.000 2.131 154 L HA -0.207 4.134 4.340 0.001 0.000 0.210 154 L C 1.894 178.665 176.870 -0.164 0.000 1.092 154 L CA 1.908 56.629 54.840 -0.200 0.000 0.759 154 L CB -1.095 40.924 42.059 -0.066 0.000 0.903 154 L HN 0.228 nan 8.230 nan 0.000 0.435 155 N N -0.263 118.337 118.700 -0.166 0.000 2.120 155 N HA -0.171 4.569 4.740 0.001 0.000 0.188 155 N C 1.880 177.188 175.510 -0.337 0.000 1.024 155 N CA 1.796 54.600 53.050 -0.410 0.000 0.852 155 N CB -0.307 37.729 38.487 -0.752 0.000 1.003 155 N HN 0.413 nan 8.380 nan 0.000 0.424 156 L N 0.497 121.673 121.223 -0.078 0.000 2.109 156 L HA -0.021 4.319 4.340 0.001 0.000 0.207 156 L C 2.184 179.224 176.870 0.284 0.000 1.086 156 L CA 0.587 55.522 54.840 0.158 0.000 0.760 156 L CB -0.312 41.928 42.059 0.302 0.000 0.910 156 L HN 0.099 nan 8.230 nan 0.000 0.437 157 I N -0.006 120.620 120.570 0.093 0.000 2.127 157 I HA -0.321 3.850 4.170 0.001 0.000 0.241 157 I C 2.469 178.718 176.117 0.220 0.000 1.075 157 I CA 1.550 62.951 61.300 0.168 0.000 1.334 157 I CB -0.314 37.626 38.000 -0.101 0.000 1.040 157 I HN 0.298 nan 8.210 nan 0.000 0.405 158 E N 0.356 120.598 120.200 0.070 0.000 2.153 158 E HA -0.256 4.095 4.350 0.001 0.000 0.194 158 E C 2.094 178.788 176.600 0.158 0.000 0.988 158 E CA 1.084 57.528 56.400 0.074 0.000 0.811 158 E CB -0.136 29.563 29.700 -0.002 0.000 0.746 158 E HN 0.311 nan 8.360 nan 0.000 0.466 159 L N 0.105 121.424 121.223 0.159 0.000 2.027 159 L HA -0.133 4.207 4.340 0.001 0.000 0.206 159 L C 1.942 178.937 176.870 0.209 0.000 1.074 159 L CA 1.648 56.605 54.840 0.194 0.000 0.745 159 L CB -0.491 41.636 42.059 0.115 0.000 0.898 159 L HN -0.008 nan 8.230 nan 0.000 0.433 160 F N -0.674 119.419 119.950 0.239 0.000 2.134 160 F HA -0.190 4.338 4.527 0.001 0.000 0.299 160 F C 2.248 178.251 175.800 0.338 0.000 1.097 160 F CA 1.525 59.685 58.000 0.266 0.000 1.264 160 F CB -0.503 38.589 39.000 0.154 0.000 1.001 160 F HN 0.027 nan 8.300 nan 0.000 0.479 161 L N -0.546 120.969 121.223 0.487 0.000 2.017 161 L HA -0.257 4.083 4.340 0.001 0.000 0.208 161 L C 2.576 179.619 176.870 0.287 0.000 1.073 161 L CA 1.596 56.629 54.840 0.323 0.000 0.745 161 L CB -0.819 41.326 42.059 0.142 0.000 0.894 161 L HN 0.185 nan 8.230 nan 0.000 0.432 162 Q N -0.201 119.750 119.800 0.251 0.000 2.135 162 Q HA -0.201 4.140 4.340 0.001 0.000 0.204 162 Q C 2.266 178.373 176.000 0.177 0.000 0.981 162 Q CA 1.994 57.923 55.803 0.209 0.000 0.856 162 Q CB 0.087 28.943 28.738 0.195 0.000 0.902 162 Q HN 0.445 nan 8.270 nan 0.000 0.425 163 S N 0.142 116.036 115.700 0.323 0.000 2.383 163 S HA -0.100 4.371 4.470 0.001 0.000 0.227 163 S C 2.032 176.875 174.600 0.405 0.000 1.026 163 S CA 1.155 59.605 58.200 0.417 0.000 0.981 163 S CB -0.096 63.422 63.200 0.530 0.000 0.818 163 S HN 0.347 nan 8.310 nan 0.000 0.472 164 S N 0.655 116.629 115.700 0.458 0.000 2.355 164 S HA -0.098 4.372 4.470 0.001 0.000 0.222 164 S C 1.661 176.481 174.600 0.368 0.000 1.031 164 S CA 1.196 59.731 58.200 0.558 0.000 0.993 164 S CB -0.514 63.001 63.200 0.525 0.000 0.859 164 S HN 0.647 nan 8.310 nan 0.000 0.453 165 Y N 2.139 122.549 120.300 0.183 0.000 2.181 165 Y HA -0.183 4.368 4.550 0.001 0.000 0.288 165 Y C 2.429 178.357 175.900 0.046 0.000 1.146 165 Y CA 1.734 59.891 58.100 0.096 0.000 1.164 165 Y CB -0.630 37.863 38.460 0.056 0.000 0.982 165 Y HN 0.214 nan 8.280 nan 0.000 0.515 166 Q N -0.834 118.885 119.800 -0.136 0.000 2.119 166 Q HA -0.150 4.190 4.340 0.001 0.000 0.201 166 Q C 2.142 178.089 176.000 -0.089 0.000 0.972 166 Q CA 2.299 57.995 55.803 -0.179 0.000 0.847 166 Q CB -0.132 28.409 28.738 -0.329 0.000 0.903 166 Q HN 0.457 nan 8.270 nan 0.000 0.433 167 T N 0.512 115.020 114.554 -0.076 0.000 2.746 167 T HA -0.150 4.200 4.350 0.001 0.000 0.267 167 T C 1.319 175.842 174.700 -0.295 0.000 1.039 167 T CA 1.442 63.401 62.100 -0.235 0.000 1.142 167 T CB -0.120 68.363 68.868 -0.642 0.000 0.866 167 T HN 0.343 nan 8.240 nan 0.000 0.444 168 E N 0.380 120.449 120.200 -0.218 0.000 2.107 168 E HA -0.027 4.324 4.350 0.001 0.000 0.191 168 E C 2.160 178.628 176.600 -0.219 0.000 0.982 168 E CA 0.514 56.807 56.400 -0.178 0.000 0.809 168 E CB -0.078 29.603 29.700 -0.032 0.000 0.756 168 E HN 0.278 nan 8.360 nan 0.000 0.459 169 I N 1.031 121.392 120.570 -0.348 0.000 2.127 169 I HA -0.193 3.977 4.170 0.001 0.000 0.241 169 I C 2.507 178.468 176.117 -0.261 0.000 1.075 169 I CA 1.693 62.767 61.300 -0.376 0.000 1.334 169 I CB -1.598 36.048 38.000 -0.590 0.000 1.040 169 I HN 0.171 nan 8.210 nan 0.000 0.405 170 G N -0.065 108.636 108.800 -0.166 0.000 2.442 170 G HA2 -0.341 3.619 3.960 0.001 0.000 0.219 170 G HA3 -0.341 3.619 3.960 0.001 0.000 0.219 170 G C 1.574 176.417 174.900 -0.096 0.000 1.141 170 G CA 1.067 46.128 45.100 -0.064 0.000 0.763 170 G HN 0.422 nan 8.290 nan 0.000 0.554 171 Q N 0.355 120.073 119.800 -0.137 0.000 2.119 171 Q HA -0.039 4.302 4.340 0.001 0.000 0.201 171 Q C 2.504 178.450 176.000 -0.091 0.000 0.972 171 Q CA 2.109 57.838 55.803 -0.123 0.000 0.847 171 Q CB -0.680 27.959 28.738 -0.165 0.000 0.903 171 Q HN 0.367 nan 8.270 nan 0.000 0.433 172 T N 0.950 115.443 114.554 -0.102 0.000 2.708 172 T HA -0.139 4.211 4.350 0.001 0.000 0.266 172 T C 1.563 176.224 174.700 -0.065 0.000 1.037 172 T CA 1.241 63.294 62.100 -0.078 0.000 1.146 172 T CB -0.383 68.430 68.868 -0.093 0.000 0.865 172 T HN 0.212 nan 8.240 nan 0.000 0.435 173 L N 1.555 122.726 121.223 -0.086 0.000 2.017 173 L HA -0.087 4.253 4.340 0.001 0.000 0.208 173 L C 2.179 179.035 176.870 -0.022 0.000 1.073 173 L CA 1.850 56.652 54.840 -0.062 0.000 0.745 173 L CB -0.761 41.245 42.059 -0.088 0.000 0.894 173 L HN 0.122 nan 8.230 nan 0.000 0.432 174 D N -0.995 119.388 120.400 -0.029 0.000 2.123 174 D HA -0.206 4.435 4.640 0.001 0.000 0.196 174 D C 2.264 178.571 176.300 0.013 0.000 0.992 174 D CA 1.383 55.377 54.000 -0.010 0.000 0.833 174 D CB -0.090 40.693 40.800 -0.028 0.000 0.954 174 D HN 0.370 nan 8.370 nan 0.000 0.455 175 L N -0.239 120.982 121.223 -0.004 0.000 2.046 175 L HA -0.126 4.214 4.340 0.001 0.000 0.208 175 L C 2.565 179.451 176.870 0.027 0.000 1.077 175 L CA 0.593 55.438 54.840 0.008 0.000 0.747 175 L CB -0.340 41.712 42.059 -0.011 0.000 0.896 175 L HN 0.132 nan 8.230 nan 0.000 0.432 176 L N -0.991 120.244 121.223 0.020 0.000 2.201 176 L HA -0.165 4.176 4.340 0.001 0.000 0.212 176 L C 2.434 179.344 176.870 0.067 0.000 1.105 176 L CA 1.137 55.995 54.840 0.030 0.000 0.775 176 L CB -0.678 41.390 42.059 0.013 0.000 0.913 176 L HN 0.264 nan 8.230 nan 0.000 0.440 177 T N -0.783 113.829 114.554 0.097 0.000 2.937 177 T HA 0.123 4.474 4.350 0.001 0.000 0.260 177 T C 1.015 175.904 174.700 0.315 0.000 1.051 177 T CA 0.967 63.178 62.100 0.185 0.000 1.141 177 T CB 0.091 69.063 68.868 0.173 0.000 0.879 177 T HN 0.301 nan 8.240 nan 0.000 0.459 178 A N 2.464 125.436 122.820 0.253 0.000 3.165 178 A HA 0.569 4.890 4.320 0.001 0.000 0.331 178 A C -2.755 174.916 177.584 0.145 0.000 1.034 178 A CA -1.469 50.745 52.037 0.296 0.000 0.906 178 A CB 0.050 19.230 19.000 0.300 0.000 1.054 178 A HN 0.149 nan 8.150 nan 0.000 0.484 179 P HA 0.025 nan 4.420 nan 0.000 0.262 179 P C -0.257 177.071 177.300 0.046 0.000 1.199 179 P CA 0.452 63.585 63.100 0.054 0.000 0.763 179 P CB 0.287 32.008 31.700 0.036 0.000 0.790 180 Q N 2.623 122.444 119.800 0.034 0.000 2.283 180 Q HA 0.259 4.599 4.340 0.001 0.000 0.269 180 Q C 1.178 177.186 176.000 0.014 0.000 1.187 180 Q CA 0.824 56.641 55.803 0.023 0.000 0.922 180 Q CB -0.387 28.361 28.738 0.016 0.000 1.323 180 Q HN 0.863 nan 8.270 nan 0.000 0.432 181 G N 3.403 112.209 108.800 0.011 0.000 2.192 181 G HA2 -0.189 3.771 3.960 0.001 0.000 0.193 181 G HA3 -0.189 3.771 3.960 0.001 0.000 0.193 181 G C -0.020 174.881 174.900 0.002 0.000 0.999 181 G CA -0.613 44.489 45.100 0.004 0.000 0.659 181 G HN 0.650 nan 8.290 nan 0.000 0.503 182 N N 1.225 119.928 118.700 0.005 0.000 2.757 182 N HA 0.307 5.047 4.740 0.001 0.000 0.296 182 N C 0.437 175.937 175.510 -0.017 0.000 1.874 182 N CA 0.104 53.152 53.050 -0.003 0.000 0.885 182 N CB 1.960 40.449 38.487 0.002 0.000 1.242 182 N HN 0.551 nan 8.380 nan 0.000 0.488 183 V N -0.940 118.963 119.914 -0.019 0.000 2.484 183 V HA 0.105 4.226 4.120 0.001 0.000 0.276 183 V C 0.067 176.114 176.094 -0.078 0.000 0.976 183 V CA 0.356 62.635 62.300 -0.036 0.000 1.141 183 V CB 0.045 31.862 31.823 -0.010 0.000 0.975 183 V HN 0.291 nan 8.190 nan 0.000 0.466 184 D N 4.447 124.735 120.400 -0.185 0.000 2.328 184 D HA 0.306 4.946 4.640 0.001 0.000 0.243 184 D C 0.622 176.636 176.300 -0.477 0.000 1.324 184 D CA -0.472 53.403 54.000 -0.208 0.000 0.966 184 D CB 1.472 42.193 40.800 -0.132 0.000 1.324 184 D HN 0.516 nan 8.370 nan 0.000 0.549 185 L N 1.912 122.904 121.223 -0.385 0.000 2.549 185 L HA -0.051 4.290 4.340 0.001 0.000 0.229 185 L C 2.223 178.909 176.870 -0.307 0.000 1.158 185 L CA 0.221 54.751 54.840 -0.517 0.000 0.842 185 L CB -0.008 42.014 42.059 -0.061 0.000 0.952 185 L HN 0.278 nan 8.230 nan 0.000 0.452 186 V N 0.878 120.664 119.914 -0.213 0.000 2.295 186 V HA -0.276 3.845 4.120 0.001 0.000 0.246 186 V C 2.545 178.607 176.094 -0.053 0.000 1.049 186 V CA 2.096 64.323 62.300 -0.123 0.000 1.024 186 V CB -0.613 31.162 31.823 -0.080 0.000 0.648 186 V HN 0.644 nan 8.190 nan 0.000 0.447 187 R N -0.716 119.758 120.500 -0.043 0.000 2.323 187 R HA -0.007 4.333 4.340 0.001 0.000 0.198 187 R C 0.551 177.028 176.300 0.295 0.000 0.988 187 R CA 0.419 56.575 56.100 0.093 0.000 1.041 187 R CB -0.434 29.924 30.300 0.096 0.000 0.926 187 R HN 0.340 nan 8.270 nan 0.000 0.476 188 F N 3.718 123.686 119.950 0.030 0.000 2.651 188 F HA 0.110 4.638 4.527 0.001 0.000 0.369 188 F C 0.928 176.729 175.800 0.003 0.000 1.187 188 F CA -0.774 57.250 58.000 0.040 0.000 1.335 188 F CB -0.919 38.106 39.000 0.041 0.000 1.707 188 F HN 0.001 nan 8.300 nan 0.000 0.637 189 T N -3.618 111.048 114.554 0.187 0.000 2.912 189 T HA 0.275 4.626 4.350 0.001 0.000 0.280 189 T C 1.262 176.019 174.700 0.095 0.000 0.989 189 T CA -0.660 61.494 62.100 0.091 0.000 0.995 189 T CB 1.925 70.834 68.868 0.068 0.000 1.077 189 T HN 0.334 nan 8.240 nan 0.000 0.531 190 E N 0.167 120.399 120.200 0.053 0.000 2.106 190 E HA -0.117 4.234 4.350 0.001 0.000 0.192 190 E C 2.023 178.718 176.600 0.157 0.000 0.984 190 E CA 0.989 57.442 56.400 0.088 0.000 0.806 190 E CB -0.008 29.717 29.700 0.043 0.000 0.750 190 E HN 0.605 nan 8.360 nan 0.000 0.458 191 K N 0.407 120.875 120.400 0.113 0.000 2.148 191 K HA -0.150 4.171 4.320 0.001 0.000 0.204 191 K C 2.217 178.889 176.600 0.120 0.000 1.050 191 K CA 0.795 57.149 56.287 0.111 0.000 0.942 191 K CB -0.023 32.525 32.500 0.079 0.000 0.724 191 K HN -0.131 nan 8.250 nan 0.000 0.446 192 R N 0.433 121.009 120.500 0.126 0.000 2.093 192 R HA -0.119 4.222 4.340 0.001 0.000 0.224 192 R C 1.975 178.348 176.300 0.121 0.000 1.101 192 R CA 1.213 57.381 56.100 0.114 0.000 0.979 192 R CB -0.837 29.538 30.300 0.124 0.000 0.877 192 R HN 0.211 nan 8.270 nan 0.000 0.441 193 Y N 1.157 121.484 120.300 0.045 0.000 2.145 193 Y HA -0.139 4.412 4.550 0.001 0.000 0.286 193 Y C 1.577 177.520 175.900 0.073 0.000 1.145 193 Y CA 2.096 60.219 58.100 0.038 0.000 1.148 193 Y CB 0.007 38.487 38.460 0.034 0.000 0.981 193 Y HN 0.019 nan 8.280 nan 0.000 0.507 194 K N -0.805 119.681 120.400 0.143 0.000 2.148 194 K HA -0.137 4.183 4.320 0.001 0.000 0.204 194 K C 2.501 179.121 176.600 0.034 0.000 1.050 194 K CA 1.188 57.519 56.287 0.074 0.000 0.942 194 K CB -0.262 32.339 32.500 0.169 0.000 0.724 194 K HN 0.203 nan 8.250 nan 0.000 0.446 195 S N 1.102 116.849 115.700 0.079 0.000 2.368 195 S HA -0.048 4.423 4.470 0.001 0.000 0.224 195 S C 1.909 176.606 174.600 0.162 0.000 1.029 195 S CA 0.780 59.074 58.200 0.156 0.000 0.988 195 S CB -0.104 63.178 63.200 0.137 0.000 0.838 195 S HN 0.165 nan 8.310 nan 0.000 0.462 196 I N 0.981 121.566 120.570 0.024 0.000 2.179 196 I HA -0.146 4.024 4.170 0.001 0.000 0.242 196 I C 2.248 178.342 176.117 -0.038 0.000 1.088 196 I CA 0.987 62.278 61.300 -0.015 0.000 1.357 196 I CB -0.490 37.457 38.000 -0.089 0.000 1.051 196 I HN 0.177 nan 8.210 nan 0.000 0.409 197 V N 1.165 120.977 119.914 -0.171 0.000 2.287 197 V HA -0.348 3.773 4.120 0.001 0.000 0.248 197 V C 2.555 178.647 176.094 -0.004 0.000 1.053 197 V CA 2.211 64.429 62.300 -0.138 0.000 1.027 197 V CB -0.777 30.886 31.823 -0.267 0.000 0.646 197 V HN 0.446 nan 8.190 nan 0.000 0.447 198 K N -0.976 119.421 120.400 -0.006 0.000 2.032 198 K HA -0.223 4.098 4.320 0.001 0.000 0.209 198 K C 2.180 178.739 176.600 -0.067 0.000 1.048 198 K CA 2.166 58.426 56.287 -0.045 0.000 0.927 198 K CB -0.310 32.113 32.500 -0.128 0.000 0.712 198 K HN 0.513 nan 8.250 nan 0.000 0.441 199 Y N 0.494 120.813 120.300 0.031 0.000 2.231 199 Y HA -0.023 4.527 4.550 0.001 0.000 0.294 199 Y C 2.452 178.360 175.900 0.013 0.000 1.120 199 Y CA 1.325 59.427 58.100 0.002 0.000 1.141 199 Y CB 0.009 38.422 38.460 -0.079 0.000 1.022 199 Y HN 0.012 nan 8.280 nan 0.000 0.523 200 K N -0.873 119.611 120.400 0.141 0.000 2.155 200 K HA -0.094 4.227 4.320 0.001 0.000 0.203 200 K C 1.017 177.715 176.600 0.163 0.000 1.052 200 K CA 1.861 58.179 56.287 0.052 0.000 0.948 200 K CB 0.074 32.574 32.500 -0.000 0.000 0.728 200 K HN 0.258 nan 8.250 nan 0.000 0.448 201 T N -1.126 113.552 114.554 0.207 0.000 3.176 201 T HA 0.206 4.557 4.350 0.001 0.000 0.259 201 T C 1.553 176.345 174.700 0.154 0.000 0.978 201 T CA 0.294 62.538 62.100 0.240 0.000 1.050 201 T CB 0.176 69.167 68.868 0.205 0.000 1.136 201 T HN 0.213 nan 8.240 nan 0.000 0.465 202 A N 0.915 123.848 122.820 0.189 0.000 1.930 202 A HA 0.113 4.434 4.320 0.001 0.000 0.217 202 A C 1.915 179.637 177.584 0.230 0.000 1.175 202 A CA 1.164 53.335 52.037 0.222 0.000 0.627 202 A CB -0.885 18.188 19.000 0.121 0.000 0.815 202 A HN 0.433 nan 8.150 nan 0.000 0.443 203 F N -0.078 119.939 119.950 0.111 0.000 2.075 203 F HA -0.219 4.309 4.527 0.001 0.000 0.297 203 F C 2.281 178.223 175.800 0.236 0.000 1.113 203 F CA 2.185 60.285 58.000 0.166 0.000 1.218 203 F CB -0.387 38.680 39.000 0.110 0.000 0.984 203 F HN 0.474 nan 8.300 nan 0.000 0.472 204 Y N -1.303 119.226 120.300 0.382 0.000 2.475 204 Y HA 0.157 4.708 4.550 0.001 0.000 0.289 204 Y C 1.924 177.860 175.900 0.060 0.000 1.121 204 Y CA 0.976 59.239 58.100 0.271 0.000 1.257 204 Y CB -1.082 37.610 38.460 0.386 0.000 1.026 204 Y HN -0.066 nan 8.280 nan 0.000 0.555 205 S N -0.509 114.730 115.700 -0.769 0.000 2.478 205 S HA 0.146 4.616 4.470 0.001 0.000 0.222 205 S C 0.881 174.916 174.600 -0.941 0.000 1.008 205 S CA 0.882 58.464 58.200 -1.029 0.000 0.928 205 S CB -0.210 62.289 63.200 -1.169 0.000 0.781 205 S HN 0.531 nan 8.310 nan 0.000 0.518 206 F N -1.999 117.800 119.950 -0.252 0.000 2.496 206 F HA 0.314 4.842 4.527 0.001 0.000 0.274 206 F C 1.701 177.433 175.800 -0.113 0.000 0.924 206 F CA -0.442 57.461 58.000 -0.162 0.000 1.147 206 F CB -0.275 38.657 39.000 -0.113 0.000 0.969 206 F HN 0.060 nan 8.300 nan 0.000 0.749 207 Y N 1.281 121.525 120.300 -0.094 0.000 2.184 207 Y HA -0.136 4.415 4.550 0.001 0.000 0.290 207 Y C 2.268 178.012 175.900 -0.261 0.000 1.129 207 Y CA 1.465 59.414 58.100 -0.252 0.000 1.144 207 Y CB -0.655 37.453 38.460 -0.586 0.000 0.995 207 Y HN 0.054 nan 8.280 nan 0.000 0.513 208 L N 1.390 122.377 121.223 -0.393 0.000 1.990 208 L HA -0.118 4.222 4.340 0.001 0.000 0.213 208 L C -0.892 175.763 176.870 -0.359 0.000 1.072 208 L CA 2.334 56.947 54.840 -0.378 0.000 0.755 208 L CB -1.983 40.000 42.059 -0.128 0.000 0.889 208 L HN 0.093 nan 8.230 nan 0.000 0.432 209 P HA -0.164 nan 4.420 nan 0.000 0.215 209 P C 2.102 179.267 177.300 -0.226 0.000 1.157 209 P CA 1.565 64.538 63.100 -0.211 0.000 0.868 209 P CB -0.159 31.423 31.700 -0.196 0.000 0.788 210 I N -0.332 120.089 120.570 -0.249 0.000 2.179 210 I HA -0.188 3.982 4.170 0.001 0.000 0.242 210 I C 2.293 178.219 176.117 -0.318 0.000 1.088 210 I CA 1.658 62.805 61.300 -0.255 0.000 1.357 210 I CB -1.922 35.957 38.000 -0.201 0.000 1.051 210 I HN -0.091 nan 8.210 nan 0.000 0.409 211 A N 1.013 123.545 122.820 -0.481 0.000 1.908 211 A HA -0.186 4.135 4.320 0.001 0.000 0.218 211 A C 2.589 180.062 177.584 -0.185 0.000 1.181 211 A CA 2.285 54.037 52.037 -0.475 0.000 0.627 211 A CB -0.829 17.625 19.000 -0.910 0.000 0.818 211 A HN 0.434 nan 8.150 nan 0.000 0.445 212 A N -0.196 122.534 122.820 -0.150 0.000 1.877 212 A HA 0.138 4.459 4.320 0.001 0.000 0.216 212 A C 2.550 180.105 177.584 -0.049 0.000 1.186 212 A CA 2.286 54.317 52.037 -0.011 0.000 0.620 212 A CB -1.142 17.830 19.000 -0.047 0.000 0.822 212 A HN 1.129 nan 8.150 nan 0.000 0.443 213 A N -0.525 122.229 122.820 -0.111 0.000 1.883 213 A HA -0.168 4.152 4.320 0.001 0.000 0.217 213 A C 2.278 179.816 177.584 -0.078 0.000 1.186 213 A CA 1.971 53.961 52.037 -0.079 0.000 0.624 213 A CB -0.616 18.328 19.000 -0.094 0.000 0.822 213 A HN 0.549 nan 8.150 nan 0.000 0.444 214 M N -1.991 117.510 119.600 -0.164 0.000 2.082 214 M HA -0.229 4.252 4.480 0.001 0.000 0.258 214 M C 2.225 178.471 176.300 -0.091 0.000 1.071 214 M CA 2.017 57.191 55.300 -0.209 0.000 1.103 214 M CB -0.710 31.624 32.600 -0.444 0.000 1.307 214 M HN 0.528 nan 8.290 nan 0.000 0.409 215 Y N -0.008 120.315 120.300 0.039 0.000 2.207 215 Y HA -0.164 4.387 4.550 0.001 0.000 0.287 215 Y C 2.345 178.164 175.900 -0.135 0.000 1.156 215 Y CA 1.394 59.525 58.100 0.053 0.000 1.182 215 Y CB -0.695 37.805 38.460 0.067 0.000 0.979 215 Y HN 0.245 nan 8.280 nan 0.000 0.521 216 M N -1.171 118.283 119.600 -0.243 0.000 2.374 216 M HA -0.097 4.384 4.480 0.001 0.000 0.264 216 M C 1.960 178.255 176.300 -0.009 0.000 1.067 216 M CA 1.290 56.225 55.300 -0.608 0.000 1.103 216 M CB -0.166 32.113 32.600 -0.536 0.000 1.402 216 M HN 0.245 nan 8.290 nan 0.000 0.444 217 A N -0.342 122.512 122.820 0.058 0.000 2.275 217 A HA 0.425 4.745 4.320 0.001 0.000 0.212 217 A C 1.665 179.306 177.584 0.095 0.000 1.201 217 A CA 0.656 52.735 52.037 0.069 0.000 0.843 217 A CB -0.620 18.366 19.000 -0.022 0.000 0.873 217 A HN 0.608 nan 8.150 nan 0.000 0.492 218 G N -0.541 108.358 108.800 0.164 0.000 2.162 218 G HA2 -0.241 3.720 3.960 0.001 0.000 0.260 218 G HA3 -0.241 3.720 3.960 0.001 0.000 0.260 218 G C 0.178 175.168 174.900 0.151 0.000 0.976 218 G CA 0.332 45.548 45.100 0.194 0.000 0.655 218 G HN 0.534 nan 8.290 nan 0.000 0.533 219 I N 2.461 123.086 120.570 0.092 0.000 2.260 219 I HA 0.210 4.381 4.170 0.001 0.000 0.297 219 I C 0.754 176.946 176.117 0.126 0.000 1.143 219 I CA 0.115 61.440 61.300 0.042 0.000 1.271 219 I CB 0.450 38.396 38.000 -0.089 0.000 1.461 219 I HN 0.253 nan 8.210 nan 0.000 0.530 220 D N 3.655 124.205 120.400 0.251 0.000 2.433 220 D HA 0.048 4.689 4.640 0.001 0.000 0.211 220 D C 0.891 177.405 176.300 0.358 0.000 1.114 220 D CA -0.190 54.057 54.000 0.411 0.000 0.837 220 D CB 0.335 41.416 40.800 0.469 0.000 0.984 220 D HN 0.408 nan 8.370 nan 0.000 0.505 221 G N 1.651 110.610 108.800 0.265 0.000 2.272 221 G HA2 -0.074 3.886 3.960 0.001 0.000 0.247 221 G HA3 -0.074 3.886 3.960 0.001 0.000 0.247 221 G C 0.708 175.776 174.900 0.280 0.000 1.272 221 G CA -0.212 45.016 45.100 0.213 0.000 0.921 221 G HN 0.196 nan 8.290 nan 0.000 0.495 222 E N 1.721 122.042 120.200 0.203 0.000 2.204 222 E HA -0.190 4.161 4.350 0.001 0.000 0.195 222 E C 2.082 178.784 176.600 0.169 0.000 0.990 222 E CA 1.253 57.764 56.400 0.185 0.000 0.821 222 E CB 0.121 29.899 29.700 0.129 0.000 0.750 222 E HN 0.467 nan 8.360 nan 0.000 0.477 223 K N 0.984 121.463 120.400 0.133 0.000 2.076 223 K HA -0.080 4.241 4.320 0.001 0.000 0.204 223 K C 1.730 178.386 176.600 0.092 0.000 1.051 223 K CA 1.558 57.905 56.287 0.099 0.000 0.949 223 K CB 0.048 32.596 32.500 0.080 0.000 0.726 223 K HN 0.147 nan 8.250 nan 0.000 0.443 224 E N -0.541 119.709 120.200 0.083 0.000 2.077 224 E HA -0.199 4.151 4.350 0.001 0.000 0.193 224 E C 2.024 178.615 176.600 -0.015 0.000 0.989 224 E CA 1.112 57.525 56.400 0.020 0.000 0.800 224 E CB -0.228 29.451 29.700 -0.035 0.000 0.746 224 E HN 0.443 nan 8.360 nan 0.000 0.452 225 H N 0.146 119.245 119.070 0.049 0.000 2.357 225 H HA -0.001 4.555 4.556 0.001 0.000 0.301 225 H C 2.207 177.593 175.328 0.096 0.000 1.082 225 H CA 1.321 57.431 56.048 0.103 0.000 1.342 225 H CB -0.029 29.805 29.762 0.119 0.000 1.389 225 H HN 0.190 nan 8.280 nan 0.000 0.511 226 A N 1.366 124.275 122.820 0.148 0.000 1.972 226 A HA -0.183 4.137 4.320 0.001 0.000 0.219 226 A C 2.207 179.749 177.584 -0.071 0.000 1.169 226 A CA 1.464 53.510 52.037 0.014 0.000 0.635 226 A CB -0.209 18.801 19.000 0.018 0.000 0.810 226 A HN 0.365 nan 8.150 nan 0.000 0.446 227 N N 0.460 119.143 118.700 -0.028 0.000 2.135 227 N HA -0.047 4.694 4.740 0.001 0.000 0.186 227 N C 1.948 177.388 175.510 -0.117 0.000 1.027 227 N CA 1.614 54.614 53.050 -0.083 0.000 0.849 227 N CB -0.672 37.858 38.487 0.072 0.000 1.002 227 N HN 0.418 nan 8.380 nan 0.000 0.425 228 A N 1.210 124.044 122.820 0.022 0.000 1.908 228 A HA -0.190 4.131 4.320 0.001 0.000 0.218 228 A C 2.176 179.806 177.584 0.076 0.000 1.181 228 A CA 1.825 53.940 52.037 0.129 0.000 0.627 228 A CB -0.532 18.627 19.000 0.265 0.000 0.818 228 A HN 0.343 nan 8.150 nan 0.000 0.445 229 K N -0.069 120.352 120.400 0.035 0.000 2.057 229 K HA -0.214 4.106 4.320 0.001 0.000 0.207 229 K C 2.065 178.538 176.600 -0.211 0.000 1.049 229 K CA 1.930 58.103 56.287 -0.191 0.000 0.931 229 K CB -0.160 32.000 32.500 -0.567 0.000 0.714 229 K HN 0.335 nan 8.250 nan 0.000 0.440 230 K N 0.752 120.992 120.400 -0.266 0.000 2.032 230 K HA -0.109 4.211 4.320 0.001 0.000 0.209 230 K C 1.801 178.221 176.600 -0.301 0.000 1.048 230 K CA 1.779 57.866 56.287 -0.332 0.000 0.927 230 K CB -0.146 32.004 32.500 -0.583 0.000 0.712 230 K HN 0.217 nan 8.250 nan 0.000 0.441 231 I N 0.220 120.591 120.570 -0.331 0.000 2.163 231 I HA -0.257 3.914 4.170 0.001 0.000 0.240 231 I C 2.114 178.112 176.117 -0.199 0.000 1.081 231 I CA 1.048 62.143 61.300 -0.342 0.000 1.353 231 I CB -0.208 37.413 38.000 -0.632 0.000 1.054 231 I HN 0.131 nan 8.210 nan 0.000 0.407 232 L N 0.196 121.367 121.223 -0.087 0.000 2.056 232 L HA -0.205 4.136 4.340 0.001 0.000 0.207 232 L C 2.534 179.366 176.870 -0.062 0.000 1.078 232 L CA 1.246 56.099 54.840 0.021 0.000 0.749 232 L CB -0.516 41.659 42.059 0.193 0.000 0.901 232 L HN 0.251 nan 8.230 nan 0.000 0.433 233 L N -0.723 120.457 121.223 -0.073 0.000 2.079 233 L HA -0.203 4.138 4.340 0.001 0.000 0.210 233 L C 2.735 179.555 176.870 -0.084 0.000 1.081 233 L CA 1.051 55.848 54.840 -0.071 0.000 0.752 233 L CB -0.600 41.408 42.059 -0.085 0.000 0.896 233 L HN 0.309 nan 8.230 nan 0.000 0.433 234 E N -0.001 120.145 120.200 -0.091 0.000 2.077 234 E HA -0.190 4.161 4.350 0.001 0.000 0.193 234 E C 2.274 178.845 176.600 -0.048 0.000 0.989 234 E CA 1.261 57.636 56.400 -0.042 0.000 0.800 234 E CB -0.148 29.506 29.700 -0.076 0.000 0.746 234 E HN 0.504 nan 8.360 nan 0.000 0.452 235 M N -0.436 119.071 119.600 -0.154 0.000 2.159 235 M HA -0.107 4.374 4.480 0.001 0.000 0.263 235 M C 2.295 178.290 176.300 -0.508 0.000 1.063 235 M CA 1.665 56.822 55.300 -0.239 0.000 1.110 235 M CB -0.504 31.913 32.600 -0.305 0.000 1.374 235 M HN 0.102 nan 8.290 nan 0.000 0.411 236 G N -0.260 108.133 108.800 -0.678 0.000 2.408 236 G HA2 -0.222 3.738 3.960 0.001 0.000 0.217 236 G HA3 -0.222 3.738 3.960 0.001 0.000 0.217 236 G C 1.329 176.206 174.900 -0.039 0.000 1.150 236 G CA 0.846 45.616 45.100 -0.550 0.000 0.776 236 G HN 0.529 nan 8.290 nan 0.000 0.542 237 E N -0.430 119.768 120.200 -0.002 0.000 2.058 237 E HA -0.171 4.179 4.350 0.001 0.000 0.194 237 E C 2.049 178.714 176.600 0.108 0.000 0.997 237 E CA 1.002 57.451 56.400 0.082 0.000 0.801 237 E CB -0.281 29.494 29.700 0.126 0.000 0.746 237 E HN 0.406 nan 8.360 nan 0.000 0.450 238 F N 0.586 120.564 119.950 0.048 0.000 2.186 238 F HA -0.157 4.371 4.527 0.001 0.000 0.299 238 F C 1.870 177.649 175.800 -0.035 0.000 1.090 238 F CA 1.404 59.443 58.000 0.066 0.000 1.307 238 F CB -0.539 38.458 39.000 -0.004 0.000 1.019 238 F HN 0.141 nan 8.300 nan 0.000 0.489 239 F N 1.518 121.244 119.950 -0.373 0.000 2.091 239 F HA -0.281 4.247 4.527 0.001 0.000 0.299 239 F C 2.487 178.116 175.800 -0.286 0.000 1.103 239 F CA 2.387 60.181 58.000 -0.344 0.000 1.228 239 F CB -0.958 38.010 39.000 -0.055 0.000 0.984 239 F HN 0.157 nan 8.300 nan 0.000 0.477 240 Q N 0.873 120.474 119.800 -0.332 0.000 2.079 240 Q HA -0.106 4.235 4.340 0.001 0.000 0.200 240 Q C 2.086 177.905 176.000 -0.301 0.000 0.974 240 Q CA 2.205 57.806 55.803 -0.338 0.000 0.840 240 Q CB -0.575 28.165 28.738 0.004 0.000 0.898 240 Q HN 0.669 nan 8.270 nan 0.000 0.430 241 I N 0.305 120.704 120.570 -0.286 0.000 2.226 241 I HA -0.306 3.865 4.170 0.001 0.000 0.245 241 I C 2.552 178.379 176.117 -0.485 0.000 1.100 241 I CA 1.672 62.728 61.300 -0.407 0.000 1.374 241 I CB -0.331 37.218 38.000 -0.752 0.000 1.057 241 I HN 0.406 nan 8.210 nan 0.000 0.413 242 Q N 0.662 120.088 119.800 -0.624 0.000 2.167 242 Q HA -0.269 4.071 4.340 0.001 0.000 0.202 242 Q C 1.718 177.460 176.000 -0.430 0.000 0.970 242 Q CA 1.887 57.379 55.803 -0.519 0.000 0.855 242 Q CB 0.004 28.322 28.738 -0.701 0.000 0.911 242 Q HN 0.401 nan 8.270 nan 0.000 0.438 243 D N 0.305 120.395 120.400 -0.518 0.000 2.117 243 D HA -0.151 4.489 4.640 0.001 0.000 0.198 243 D C 1.213 177.371 176.300 -0.238 0.000 0.982 243 D CA 1.425 55.177 54.000 -0.414 0.000 0.828 243 D CB -0.029 40.419 40.800 -0.586 0.000 0.967 243 D HN 0.299 nan 8.370 nan 0.000 0.464 244 D N -0.865 119.426 120.400 -0.181 0.000 2.097 244 D HA -0.188 4.453 4.640 0.001 0.000 0.195 244 D C 1.786 178.027 176.300 -0.099 0.000 0.989 244 D CA 0.767 54.724 54.000 -0.072 0.000 0.827 244 D CB -0.652 40.178 40.800 0.050 0.000 0.966 244 D HN 0.320 nan 8.370 nan 0.000 0.456 245 Y N 1.480 121.607 120.300 -0.289 0.000 2.070 245 Y HA -0.203 4.347 4.550 0.001 0.000 0.280 245 Y C 2.234 178.005 175.900 -0.215 0.000 1.148 245 Y CA 1.518 59.417 58.100 -0.335 0.000 1.125 245 Y CB -0.539 37.286 38.460 -1.059 0.000 0.975 245 Y HN -0.090 nan 8.280 nan 0.000 0.492 246 L N 0.276 121.367 121.223 -0.220 0.000 2.187 246 L HA -0.241 4.099 4.340 0.001 0.000 0.213 246 L C 2.430 179.181 176.870 -0.199 0.000 1.100 246 L CA 1.588 56.323 54.840 -0.175 0.000 0.765 246 L CB -0.712 41.301 42.059 -0.075 0.000 0.904 246 L HN 0.416 nan 8.230 nan 0.000 0.437 247 D N 0.286 120.571 120.400 -0.193 0.000 2.149 247 D HA -0.219 4.422 4.640 0.001 0.000 0.198 247 D C 2.036 178.212 176.300 -0.207 0.000 0.990 247 D CA 1.430 55.336 54.000 -0.155 0.000 0.839 247 D CB 0.359 41.091 40.800 -0.115 0.000 0.948 247 D HN 0.225 nan 8.370 nan 0.000 0.460 248 L N -0.651 120.368 121.223 -0.340 0.000 2.276 248 L HA 0.121 4.461 4.340 0.001 0.000 0.194 248 L C 1.188 177.716 176.870 -0.571 0.000 1.099 248 L CA 1.117 55.649 54.840 -0.513 0.000 0.800 248 L CB -0.671 40.917 42.059 -0.784 0.000 0.994 248 L HN -0.148 nan 8.230 nan 0.000 0.475 249 F N 0.681 120.385 119.950 -0.409 0.000 2.696 249 F HA 0.423 4.951 4.527 0.001 0.000 0.296 249 F C 1.171 176.807 175.800 -0.275 0.000 1.181 249 F CA -0.113 57.654 58.000 -0.388 0.000 1.411 249 F CB -1.064 37.541 39.000 -0.658 0.000 1.014 249 F HN 0.099 nan 8.300 nan 0.000 0.512 250 G N -0.662 108.077 108.800 -0.102 0.000 2.552 250 G HA2 0.349 4.309 3.960 0.001 0.000 0.318 250 G HA3 0.349 4.309 3.960 0.001 0.000 0.318 250 G C -1.523 173.374 174.900 -0.005 0.000 1.240 250 G CA -0.481 44.603 45.100 -0.027 0.000 1.002 250 G HN 0.083 nan 8.290 nan 0.000 0.493 251 D N -0.426 119.984 120.400 0.015 0.000 2.427 251 D HA 0.427 5.068 4.640 0.001 0.000 0.226 251 D C -1.549 174.755 176.300 0.006 0.000 1.076 251 D CA -2.086 51.924 54.000 0.017 0.000 0.849 251 D CB 1.997 42.816 40.800 0.032 0.000 1.052 251 D HN -0.068 nan 8.370 nan 0.000 0.515 252 P HA -0.173 nan 4.420 nan 0.000 0.218 252 P C 1.099 178.400 177.300 0.002 0.000 1.146 252 P CA 1.080 64.176 63.100 -0.006 0.000 0.813 252 P CB 0.176 31.869 31.700 -0.010 0.000 0.778 253 S N -1.837 113.867 115.700 0.007 0.000 2.371 253 S HA -0.073 4.398 4.470 0.001 0.000 0.224 253 S C 1.969 176.577 174.600 0.013 0.000 1.029 253 S CA 1.020 59.226 58.200 0.010 0.000 0.978 253 S CB -1.532 61.676 63.200 0.013 0.000 0.833 253 S HN -0.036 nan 8.310 nan 0.000 0.466 254 V N 3.173 123.097 119.914 0.017 0.000 2.255 254 V HA -0.153 3.968 4.120 0.001 0.000 0.243 254 V C 3.260 179.365 176.094 0.018 0.000 1.038 254 V CA 2.172 64.485 62.300 0.022 0.000 1.008 254 V CB -1.590 30.251 31.823 0.031 0.000 0.645 254 V HN 0.823 nan 8.190 nan 0.000 0.449 255 T N -1.683 112.880 114.554 0.014 0.000 2.746 255 T HA 0.016 4.367 4.350 0.001 0.000 0.267 255 T C 1.627 176.330 174.700 0.005 0.000 1.039 255 T CA 1.608 63.713 62.100 0.009 0.000 1.142 255 T CB -0.410 68.457 68.868 -0.003 0.000 0.866 255 T HN 1.247 nan 8.240 nan 0.000 0.444 256 G N 1.781 110.583 108.800 0.003 0.000 2.134 256 G HA2 -0.144 3.816 3.960 0.001 0.000 0.209 256 G HA3 -0.144 3.816 3.960 0.001 0.000 0.209 256 G C -0.135 174.765 174.900 -0.001 0.000 0.993 256 G CA 0.113 45.214 45.100 0.002 0.000 0.669 256 G HN 0.998 nan 8.290 nan 0.000 0.519 257 K N -0.753 119.644 120.400 -0.005 0.000 2.568 257 K HA 0.744 5.065 4.320 0.001 0.000 0.273 257 K C -0.900 175.690 176.600 -0.016 0.000 0.951 257 K CA -1.295 54.988 56.287 -0.007 0.000 0.854 257 K CB 1.790 34.287 32.500 -0.005 0.000 1.424 257 K HN 0.106 nan 8.250 nan 0.000 0.427 258 I N 1.516 122.076 120.570 -0.016 0.000 2.359 258 I HA 0.289 4.459 4.170 0.001 0.000 0.294 258 I C 0.714 176.811 176.117 -0.033 0.000 0.987 258 I CA -0.702 60.583 61.300 -0.025 0.000 1.225 258 I CB 1.777 39.766 38.000 -0.020 0.000 1.366 258 I HN 0.846 nan 8.210 nan 0.000 0.466 259 G N 2.556 111.324 108.800 -0.052 0.000 2.527 259 G HA2 0.401 4.362 3.960 0.001 0.000 0.248 259 G HA3 0.401 4.362 3.960 0.001 0.000 0.248 259 G C 0.464 175.335 174.900 -0.048 0.000 1.231 259 G CA 0.087 45.150 45.100 -0.061 0.000 0.838 259 G HN 0.772 nan 8.290 nan 0.000 0.570 260 T N -2.210 112.321 114.554 -0.039 0.000 3.412 260 T HA 0.095 4.446 4.350 0.001 0.000 0.305 260 T C 0.723 175.403 174.700 -0.033 0.000 0.892 260 T CA 0.101 62.181 62.100 -0.034 0.000 0.936 260 T CB 0.247 69.100 68.868 -0.023 0.000 1.202 260 T HN 0.286 nan 8.240 nan 0.000 0.621 261 D N 2.103 122.492 120.400 -0.018 0.000 2.190 261 D HA -0.014 4.627 4.640 0.001 0.000 0.200 261 D C 1.693 177.981 176.300 -0.020 0.000 0.992 261 D CA 1.156 55.160 54.000 0.007 0.000 0.854 261 D CB -0.178 40.654 40.800 0.052 0.000 0.936 261 D HN 0.530 nan 8.370 nan 0.000 0.462 262 I N -0.116 120.457 120.570 0.005 0.000 2.500 262 I HA -0.184 3.987 4.170 0.001 0.000 0.252 262 I C 1.481 177.461 176.117 -0.228 0.000 1.142 262 I CA 0.736 62.009 61.300 -0.044 0.000 1.451 262 I CB -0.084 37.991 38.000 0.124 0.000 1.093 262 I HN -0.119 nan 8.210 nan 0.000 0.430 263 Q N 0.291 120.016 119.800 -0.124 0.000 2.444 263 Q HA -0.060 4.281 4.340 0.001 0.000 0.206 263 Q C 0.547 176.474 176.000 -0.121 0.000 0.948 263 Q CA 0.712 56.448 55.803 -0.112 0.000 0.946 263 Q CB 0.025 28.726 28.738 -0.063 0.000 1.027 263 Q HN 0.363 nan 8.270 nan 0.000 0.513 264 D N -1.048 119.262 120.400 -0.150 0.000 2.469 264 D HA 0.062 4.703 4.640 0.001 0.000 0.213 264 D C -0.265 175.954 176.300 -0.134 0.000 1.135 264 D CA -0.093 53.844 54.000 -0.104 0.000 0.834 264 D CB 0.254 41.022 40.800 -0.053 0.000 1.009 264 D HN 0.111 nan 8.370 nan 0.000 0.507 265 N N 1.205 119.715 118.700 -0.316 0.000 2.725 265 N HA -0.172 4.569 4.740 0.001 0.000 0.249 265 N C -0.612 174.900 175.510 0.003 0.000 1.103 265 N CA 0.486 53.342 53.050 -0.323 0.000 0.707 265 N CB -0.445 37.986 38.487 -0.092 0.000 1.043 265 N HN -0.038 nan 8.380 nan 0.000 0.553 266 K N 0.030 120.413 120.400 -0.028 0.000 2.319 266 K HA 0.093 4.414 4.320 0.001 0.000 0.265 266 K C 0.523 177.078 176.600 -0.076 0.000 1.000 266 K CA -0.214 56.083 56.287 0.017 0.000 0.943 266 K CB 0.563 33.077 32.500 0.024 0.000 0.950 266 K HN 0.332 nan 8.250 nan 0.000 0.485 267 C N 3.335 122.398 119.300 -0.396 0.000 3.025 267 C HA 0.100 4.561 4.460 0.001 0.000 0.547 267 C C 1.077 175.953 174.990 -0.188 0.000 1.058 267 C CA -0.190 58.324 59.018 -0.839 0.000 1.164 267 C CB -2.010 25.234 27.740 -0.826 0.000 1.405 267 C HN 0.650 nan 8.230 nan 0.000 0.610 268 S N 1.651 117.311 115.700 -0.066 0.000 2.600 268 S HA 0.116 4.586 4.470 0.001 0.000 0.265 268 S C 0.646 175.155 174.600 -0.152 0.000 1.325 268 S CA -0.330 57.892 58.200 0.036 0.000 1.002 268 S CB 0.359 63.604 63.200 0.076 0.000 0.921 268 S HN 0.892 nan 8.310 nan 0.000 0.554 269 W N 3.382 124.437 121.300 -0.408 0.000 2.388 269 W HA -0.018 4.643 4.660 0.001 0.000 0.294 269 W C 1.620 177.864 176.519 -0.458 0.000 1.212 269 W CA 1.042 57.937 57.345 -0.749 0.000 1.271 269 W CB -0.447 28.654 29.460 -0.600 0.000 1.126 269 W HN 0.700 nan 8.180 nan 0.000 0.535 270 L N -0.428 120.649 121.223 -0.244 0.000 1.970 270 L HA -0.278 4.063 4.340 0.001 0.000 0.212 270 L C 2.434 178.890 176.870 -0.689 0.000 1.071 270 L CA 1.673 56.181 54.840 -0.553 0.000 0.751 270 L CB -1.608 40.076 42.059 -0.625 0.000 0.889 270 L HN -0.119 nan 8.230 nan 0.000 0.432 271 V N -0.603 119.066 119.914 -0.407 0.000 2.594 271 V HA -0.202 3.919 4.120 0.001 0.000 0.253 271 V C 2.302 178.266 176.094 -0.217 0.000 1.069 271 V CA 1.292 63.468 62.300 -0.208 0.000 1.082 271 V CB 0.294 32.018 31.823 -0.165 0.000 0.680 271 V HN 0.212 nan 8.190 nan 0.000 0.469 272 V N -0.325 119.375 119.914 -0.357 0.000 2.358 272 V HA -0.196 3.924 4.120 0.001 0.000 0.246 272 V C 2.550 178.386 176.094 -0.430 0.000 1.047 272 V CA 1.905 63.993 62.300 -0.353 0.000 1.035 272 V CB -0.506 31.023 31.823 -0.490 0.000 0.658 272 V HN 0.533 nan 8.190 nan 0.000 0.452 273 Q N -1.107 118.287 119.800 -0.678 0.000 2.083 273 Q HA -0.165 4.176 4.340 0.001 0.000 0.198 273 Q C 2.455 178.248 176.000 -0.345 0.000 0.969 273 Q CA 1.810 57.241 55.803 -0.619 0.000 0.838 273 Q CB -1.228 26.923 28.738 -0.980 0.000 0.900 273 Q HN 0.694 nan 8.270 nan 0.000 0.436 274 C N 0.777 119.900 119.300 -0.295 0.000 2.411 274 C HA -0.092 4.369 4.460 0.001 0.000 0.279 274 C C 2.634 177.588 174.990 -0.059 0.000 1.288 274 C CA 0.513 59.483 59.018 -0.080 0.000 1.764 274 C CB -1.111 26.716 27.740 0.144 0.000 1.974 274 C HN 0.426 nan 8.230 nan 0.000 0.498 275 L N -0.128 121.032 121.223 -0.106 0.000 2.240 275 L HA -0.082 4.259 4.340 0.001 0.000 0.211 275 L C 2.770 179.566 176.870 -0.123 0.000 1.106 275 L CA 1.247 56.022 54.840 -0.109 0.000 0.793 275 L CB -0.597 41.397 42.059 -0.108 0.000 0.927 275 L HN 0.447 nan 8.230 nan 0.000 0.446 276 Q N -0.100 119.621 119.800 -0.132 0.000 2.398 276 Q HA 0.026 4.367 4.340 0.001 0.000 0.204 276 Q C 0.495 176.445 176.000 -0.084 0.000 0.932 276 Q CA 0.434 56.172 55.803 -0.110 0.000 0.916 276 Q CB 0.415 29.081 28.738 -0.121 0.000 1.024 276 Q HN 0.391 nan 8.270 nan 0.000 0.504 277 R N 0.550 121.001 120.500 -0.081 0.000 3.057 277 R HA 0.509 4.850 4.340 0.001 0.000 0.291 277 R C -1.146 175.143 176.300 -0.018 0.000 1.394 277 R CA -0.215 55.857 56.100 -0.047 0.000 1.630 277 R CB 1.319 31.587 30.300 -0.052 0.000 1.268 277 R HN -0.052 nan 8.270 nan 0.000 0.621 278 A N 0.465 123.276 122.820 -0.015 0.000 2.513 278 A HA 0.381 4.702 4.320 0.001 0.000 0.296 278 A C -0.024 177.571 177.584 0.020 0.000 1.052 278 A CA -0.787 51.259 52.037 0.014 0.000 0.714 278 A CB 1.139 20.159 19.000 0.033 0.000 1.279 278 A HN 0.317 nan 8.150 nan 0.000 0.397 279 T N 0.384 114.957 114.554 0.032 0.000 2.828 279 T HA 0.481 4.831 4.350 0.001 0.000 0.290 279 T C -1.730 173.009 174.700 0.065 0.000 1.019 279 T CA -1.177 60.944 62.100 0.034 0.000 1.031 279 T CB 0.637 69.521 68.868 0.026 0.000 1.001 279 T HN 0.222 nan 8.240 nan 0.000 0.531 280 P HA -0.155 nan 4.420 nan 0.000 0.217 280 P C 1.579 178.932 177.300 0.089 0.000 1.148 280 P CA 1.134 64.296 63.100 0.102 0.000 0.828 280 P CB 0.018 31.758 31.700 0.066 0.000 0.783 281 E N -0.610 119.619 120.200 0.048 0.000 2.170 281 E HA -0.145 4.206 4.350 0.001 0.000 0.191 281 E C 1.585 178.197 176.600 0.021 0.000 0.981 281 E CA 0.829 57.240 56.400 0.019 0.000 0.830 281 E CB -0.832 28.874 29.700 0.009 0.000 0.775 281 E HN 0.263 nan 8.360 nan 0.000 0.470 282 Q N 0.369 120.197 119.800 0.047 0.000 2.119 282 Q HA -0.152 4.188 4.340 0.001 0.000 0.201 282 Q C 2.011 178.062 176.000 0.086 0.000 0.972 282 Q CA 1.301 57.134 55.803 0.050 0.000 0.847 282 Q CB -0.689 28.082 28.738 0.055 0.000 0.903 282 Q HN 0.435 nan 8.270 nan 0.000 0.433 283 Y N 2.065 122.351 120.300 -0.024 0.000 2.220 283 Y HA -0.197 4.353 4.550 0.001 0.000 0.291 283 Y C 2.409 178.293 175.900 -0.026 0.000 1.129 283 Y CA 1.737 59.820 58.100 -0.028 0.000 1.161 283 Y CB -0.391 38.054 38.460 -0.025 0.000 0.997 283 Y HN 0.060 nan 8.280 nan 0.000 0.522 284 Q N 0.880 120.543 119.800 -0.228 0.000 2.133 284 Q HA -0.199 4.141 4.340 0.001 0.000 0.208 284 Q C 2.022 177.884 176.000 -0.229 0.000 0.991 284 Q CA 2.627 58.244 55.803 -0.311 0.000 0.867 284 Q CB -0.712 27.939 28.738 -0.145 0.000 0.911 284 Q HN 0.693 nan 8.270 nan 0.000 0.417 285 I N -0.588 119.906 120.570 -0.127 0.000 2.252 285 I HA -0.207 3.963 4.170 0.001 0.000 0.245 285 I C 2.072 178.137 176.117 -0.087 0.000 1.102 285 I CA 0.620 61.866 61.300 -0.089 0.000 1.385 285 I CB -0.351 37.614 38.000 -0.058 0.000 1.064 285 I HN 0.232 nan 8.210 nan 0.000 0.414 286 L N 1.341 122.519 121.223 -0.075 0.000 2.056 286 L HA -0.170 4.170 4.340 0.001 0.000 0.207 286 L C 2.327 179.190 176.870 -0.013 0.000 1.078 286 L CA 1.860 56.679 54.840 -0.034 0.000 0.749 286 L CB -0.600 41.480 42.059 0.035 0.000 0.901 286 L HN 0.072 nan 8.230 nan 0.000 0.433 287 K N -1.039 119.259 120.400 -0.170 0.000 2.574 287 K HA -0.085 4.236 4.320 0.001 0.000 0.193 287 K C 0.846 177.377 176.600 -0.115 0.000 1.035 287 K CA 0.810 56.976 56.287 -0.201 0.000 0.982 287 K CB 0.202 32.325 32.500 -0.627 0.000 0.795 287 K HN 0.373 nan 8.250 nan 0.000 0.491 288 E N -0.937 119.213 120.200 -0.084 0.000 2.571 288 E HA 0.056 4.407 4.350 0.001 0.000 0.222 288 E C 0.213 176.801 176.600 -0.020 0.000 0.904 288 E CA 0.251 56.617 56.400 -0.058 0.000 1.157 288 E CB 0.658 30.311 29.700 -0.078 0.000 1.158 288 E HN 0.298 nan 8.360 nan 0.000 0.540 289 N N -0.637 118.068 118.700 0.008 0.000 2.210 289 N HA 0.004 4.744 4.740 0.001 0.000 0.203 289 N C -0.482 175.083 175.510 0.092 0.000 1.175 289 N CA -0.095 52.968 53.050 0.022 0.000 0.894 289 N CB 0.610 39.092 38.487 -0.007 0.000 1.041 289 N HN -0.058 nan 8.380 nan 0.000 0.506 290 Y N 0.971 121.251 120.300 -0.033 0.000 2.425 290 Y HA 0.493 5.043 4.550 0.001 0.000 0.347 290 Y C 1.206 177.121 175.900 0.025 0.000 0.976 290 Y CA -0.069 58.035 58.100 0.005 0.000 1.190 290 Y CB 0.290 38.781 38.460 0.052 0.000 1.136 290 Y HN 0.241 nan 8.280 nan 0.000 0.517 291 G N 3.360 111.993 108.800 -0.279 0.000 2.211 291 G HA2 -0.177 3.784 3.960 0.001 0.000 0.201 291 G HA3 -0.177 3.784 3.960 0.001 0.000 0.201 291 G C 0.296 175.130 174.900 -0.110 0.000 0.997 291 G CA -0.395 44.570 45.100 -0.224 0.000 0.652 291 G HN 0.487 nan 8.290 nan 0.000 0.500 292 Q N 0.129 119.886 119.800 -0.073 0.000 2.526 292 Q HA 0.440 4.781 4.340 0.001 0.000 0.207 292 Q C 1.724 177.695 176.000 -0.049 0.000 1.078 292 Q CA 0.733 56.508 55.803 -0.046 0.000 1.041 292 Q CB 0.618 29.339 28.738 -0.029 0.000 1.228 292 Q HN 0.659 nan 8.270 nan 0.000 0.603 293 K N -0.763 119.616 120.400 -0.035 0.000 2.387 293 K HA 0.166 4.486 4.320 0.001 0.000 0.197 293 K C -0.258 176.326 176.600 -0.027 0.000 1.127 293 K CA 0.036 56.305 56.287 -0.031 0.000 0.950 293 K CB 0.224 32.709 32.500 -0.024 0.000 1.017 293 K HN 0.220 nan 8.250 nan 0.000 0.519 294 E N 1.742 121.928 120.200 -0.024 0.000 2.415 294 E HA 0.049 4.400 4.350 0.001 0.000 0.263 294 E C 0.638 177.224 176.600 -0.023 0.000 0.995 294 E CA 0.348 56.735 56.400 -0.021 0.000 0.915 294 E CB 1.114 30.802 29.700 -0.019 0.000 0.951 294 E HN 0.379 nan 8.360 nan 0.000 0.449 295 A N 3.477 126.285 122.820 -0.021 0.000 2.067 295 A HA -0.208 4.112 4.320 0.001 0.000 0.219 295 A C 1.927 179.498 177.584 -0.022 0.000 1.158 295 A CA 1.387 53.410 52.037 -0.022 0.000 0.661 295 A CB -0.297 18.692 19.000 -0.019 0.000 0.801 295 A HN 0.755 nan 8.150 nan 0.000 0.452 296 E N 0.116 120.304 120.200 -0.020 0.000 2.107 296 E HA -0.147 4.203 4.350 0.001 0.000 0.191 296 E C 1.733 178.319 176.600 -0.023 0.000 0.982 296 E CA 1.141 57.529 56.400 -0.019 0.000 0.809 296 E CB -0.020 29.670 29.700 -0.017 0.000 0.756 296 E HN 0.654 nan 8.360 nan 0.000 0.459 297 K N -0.102 120.284 120.400 -0.024 0.000 2.166 297 K HA 0.005 4.326 4.320 0.001 0.000 0.201 297 K C 2.163 178.746 176.600 -0.028 0.000 1.052 297 K CA 0.724 56.996 56.287 -0.025 0.000 0.969 297 K CB 0.194 32.681 32.500 -0.022 0.000 0.761 297 K HN -0.020 nan 8.250 nan 0.000 0.459 298 V N 2.081 121.979 119.914 -0.028 0.000 2.255 298 V HA -0.271 3.850 4.120 0.001 0.000 0.247 298 V C 2.399 178.462 176.094 -0.051 0.000 1.051 298 V CA 2.221 64.502 62.300 -0.031 0.000 1.018 298 V CB -0.737 31.066 31.823 -0.033 0.000 0.641 298 V HN 0.362 nan 8.190 nan 0.000 0.445 299 A N -0.250 122.543 122.820 -0.045 0.000 2.125 299 A HA -0.233 4.087 4.320 0.001 0.000 0.219 299 A C 2.235 179.789 177.584 -0.050 0.000 1.156 299 A CA 1.862 53.871 52.037 -0.046 0.000 0.671 299 A CB -0.525 18.457 19.000 -0.029 0.000 0.794 299 A HN 0.429 nan 8.150 nan 0.000 0.459 300 R N -0.276 120.191 120.500 -0.054 0.000 2.115 300 R HA -0.001 4.340 4.340 0.001 0.000 0.226 300 R C 1.718 177.955 176.300 -0.104 0.000 1.100 300 R CA 1.742 57.807 56.100 -0.058 0.000 0.980 300 R CB -0.885 29.387 30.300 -0.047 0.000 0.875 300 R HN 0.289 nan 8.270 nan 0.000 0.445 301 V N 0.784 120.607 119.914 -0.150 0.000 2.379 301 V HA -0.143 3.977 4.120 0.001 0.000 0.245 301 V C 2.334 178.156 176.094 -0.454 0.000 1.044 301 V CA 1.916 64.021 62.300 -0.324 0.000 1.036 301 V CB -0.534 31.103 31.823 -0.310 0.000 0.664 301 V HN 0.349 nan 8.190 nan 0.000 0.453 302 K N 0.672 120.917 120.400 -0.259 0.000 2.113 302 K HA -0.236 4.085 4.320 0.001 0.000 0.208 302 K C 2.129 178.761 176.600 0.053 0.000 1.047 302 K CA 1.765 57.991 56.287 -0.103 0.000 0.928 302 K CB -0.332 32.121 32.500 -0.078 0.000 0.716 302 K HN 0.436 nan 8.250 nan 0.000 0.446 303 A N 1.103 123.922 122.820 -0.001 0.000 1.930 303 A HA -0.132 4.188 4.320 0.001 0.000 0.217 303 A C 2.006 179.617 177.584 0.045 0.000 1.175 303 A CA 1.286 53.349 52.037 0.043 0.000 0.627 303 A CB -0.520 18.487 19.000 0.010 0.000 0.815 303 A HN 0.407 nan 8.150 nan 0.000 0.443 304 L N -1.532 119.673 121.223 -0.031 0.000 2.093 304 L HA -0.079 4.262 4.340 0.001 0.000 0.208 304 L C 2.189 179.128 176.870 0.116 0.000 1.085 304 L CA 1.734 56.568 54.840 -0.010 0.000 0.755 304 L CB -0.900 41.102 42.059 -0.094 0.000 0.904 304 L HN 0.423 nan 8.230 nan 0.000 0.435 305 Y N 0.606 120.960 120.300 0.090 0.000 2.114 305 Y HA -0.224 4.326 4.550 0.001 0.000 0.284 305 Y C 2.754 178.733 175.900 0.132 0.000 1.143 305 Y CA 1.556 59.739 58.100 0.138 0.000 1.135 305 Y CB -1.031 37.606 38.460 0.295 0.000 0.980 305 Y HN 0.336 nan 8.280 nan 0.000 0.499 306 E N -0.055 120.355 120.200 0.349 0.000 2.049 306 E HA -0.255 4.095 4.350 0.001 0.000 0.198 306 E C 2.298 178.962 176.600 0.106 0.000 1.007 306 E CA 1.469 57.974 56.400 0.175 0.000 0.809 306 E CB -0.163 29.647 29.700 0.184 0.000 0.749 306 E HN 0.387 nan 8.360 nan 0.000 0.450 307 E N 0.338 120.599 120.200 0.103 0.000 2.209 307 E HA -0.205 4.145 4.350 0.001 0.000 0.196 307 E C 1.612 178.249 176.600 0.061 0.000 0.993 307 E CA 0.836 57.276 56.400 0.067 0.000 0.819 307 E CB -0.006 29.726 29.700 0.054 0.000 0.745 307 E HN 0.327 nan 8.360 nan 0.000 0.477 308 L N 0.625 121.898 121.223 0.083 0.000 2.612 308 L HA 0.021 4.362 4.340 0.001 0.000 0.230 308 L C 0.051 176.950 176.870 0.048 0.000 1.140 308 L CA 0.012 54.890 54.840 0.063 0.000 0.896 308 L CB 0.002 42.107 42.059 0.077 0.000 1.065 308 L HN -0.030 nan 8.230 nan 0.000 0.447 309 D N 0.119 120.549 120.400 0.049 0.000 2.772 309 D HA -0.215 4.425 4.640 0.001 0.000 0.233 309 D C 1.234 177.558 176.300 0.039 0.000 1.143 309 D CA 0.604 54.622 54.000 0.031 0.000 0.700 309 D CB -0.992 39.824 40.800 0.027 0.000 1.076 309 D HN 0.357 nan 8.370 nan 0.000 0.430 310 L N -0.764 120.486 121.223 0.045 0.000 2.093 310 L HA -0.104 4.237 4.340 0.001 0.000 0.208 310 L C -0.465 176.498 176.870 0.155 0.000 1.085 310 L CA 1.142 56.026 54.840 0.073 0.000 0.755 310 L CB -1.224 40.849 42.059 0.024 0.000 0.904 310 L HN 0.098 nan 8.230 nan 0.000 0.435 311 P HA -0.174 nan 4.420 nan 0.000 0.218 311 P C 1.395 178.762 177.300 0.111 0.000 1.148 311 P CA 1.691 64.839 63.100 0.081 0.000 0.822 311 P CB 0.051 31.590 31.700 -0.268 0.000 0.784 312 A N -0.735 122.125 122.820 0.066 0.000 1.872 312 A HA -0.105 4.216 4.320 0.001 0.000 0.214 312 A C 2.299 179.933 177.584 0.083 0.000 1.187 312 A CA 1.433 53.501 52.037 0.052 0.000 0.614 312 A CB -1.578 17.441 19.000 0.032 0.000 0.826 312 A HN -0.005 nan 8.150 nan 0.000 0.442 313 V N -0.660 119.336 119.914 0.137 0.000 2.380 313 V HA -0.289 3.832 4.120 0.001 0.000 0.251 313 V C 2.316 178.603 176.094 0.322 0.000 1.063 313 V CA 2.328 64.753 62.300 0.208 0.000 1.055 313 V CB -1.027 30.922 31.823 0.211 0.000 0.657 313 V HN 0.654 nan 8.190 nan 0.000 0.455 314 F N 0.079 120.146 119.950 0.195 0.000 2.102 314 F HA -0.155 4.372 4.527 0.001 0.000 0.298 314 F C 2.101 177.869 175.800 -0.053 0.000 1.105 314 F CA 1.629 59.634 58.000 0.009 0.000 1.239 314 F CB -0.378 38.402 39.000 -0.367 0.000 0.991 314 F HN 0.023 nan 8.300 nan 0.000 0.474 315 L N 0.019 121.052 121.223 -0.316 0.000 2.083 315 L HA -0.243 4.098 4.340 0.001 0.000 0.209 315 L C 2.555 179.261 176.870 -0.273 0.000 1.083 315 L CA 1.724 56.336 54.840 -0.381 0.000 0.752 315 L CB -0.533 41.440 42.059 -0.143 0.000 0.899 315 L HN 0.281 nan 8.230 nan 0.000 0.433 316 Q N -0.751 118.976 119.800 -0.122 0.000 2.084 316 Q HA -0.286 4.054 4.340 0.001 0.000 0.202 316 Q C 1.951 177.901 176.000 -0.084 0.000 0.978 316 Q CA 1.958 57.718 55.803 -0.070 0.000 0.844 316 Q CB -0.517 28.228 28.738 0.011 0.000 0.898 316 Q HN 0.582 nan 8.270 nan 0.000 0.426 317 Y N 0.419 120.628 120.300 -0.150 0.000 2.293 317 Y HA -0.113 4.437 4.550 0.001 0.000 0.291 317 Y C 2.001 177.778 175.900 -0.205 0.000 1.137 317 Y CA 1.909 59.933 58.100 -0.127 0.000 1.202 317 Y CB -0.020 38.385 38.460 -0.093 0.000 0.990 317 Y HN 0.302 nan 8.280 nan 0.000 0.537 318 E N 0.131 120.011 120.200 -0.533 0.000 2.106 318 E HA -0.206 4.145 4.350 0.001 0.000 0.192 318 E C 1.779 178.136 176.600 -0.405 0.000 0.984 318 E CA 1.467 57.559 56.400 -0.513 0.000 0.806 318 E CB -0.004 29.366 29.700 -0.550 0.000 0.750 318 E HN 0.691 nan 8.360 nan 0.000 0.458 319 E N 0.477 120.481 120.200 -0.327 0.000 2.046 319 E HA -0.167 4.183 4.350 0.001 0.000 0.190 319 E C 1.817 178.293 176.600 -0.208 0.000 0.982 319 E CA 1.303 57.560 56.400 -0.238 0.000 0.800 319 E CB 0.024 29.613 29.700 -0.184 0.000 0.756 319 E HN 0.277 nan 8.360 nan 0.000 0.449 320 D N 0.278 120.539 120.400 -0.232 0.000 2.123 320 D HA -0.166 4.474 4.640 0.001 0.000 0.196 320 D C 2.021 178.184 176.300 -0.228 0.000 0.992 320 D CA 1.219 55.103 54.000 -0.194 0.000 0.833 320 D CB -0.510 40.194 40.800 -0.161 0.000 0.954 320 D HN 0.024 nan 8.370 nan 0.000 0.455 321 S N -0.664 114.783 115.700 -0.421 0.000 2.368 321 S HA -0.224 4.246 4.470 0.001 0.000 0.225 321 S C 2.072 176.514 174.600 -0.262 0.000 1.030 321 S CA 0.788 58.766 58.200 -0.369 0.000 0.999 321 S CB -0.477 62.335 63.200 -0.648 0.000 0.844 321 S HN 0.315 nan 8.310 nan 0.000 0.459 322 Y N 1.952 121.956 120.300 -0.494 0.000 2.181 322 Y HA -0.070 4.480 4.550 0.001 0.000 0.288 322 Y C 2.629 178.282 175.900 -0.412 0.000 1.146 322 Y CA 1.878 59.570 58.100 -0.680 0.000 1.164 322 Y CB -0.642 37.359 38.460 -0.766 0.000 0.982 322 Y HN 0.300 nan 8.280 nan 0.000 0.515 323 S N -0.871 114.735 115.700 -0.158 0.000 2.356 323 S HA -0.269 4.201 4.470 0.001 0.000 0.223 323 S C 1.787 176.302 174.600 -0.141 0.000 1.032 323 S CA 1.567 59.685 58.200 -0.137 0.000 1.005 323 S CB -0.683 62.477 63.200 -0.067 0.000 0.867 323 S HN 0.659 nan 8.310 nan 0.000 0.449 324 H N 1.760 120.706 119.070 -0.207 0.000 2.352 324 H HA -0.007 4.549 4.556 0.001 0.000 0.299 324 H C 1.848 177.061 175.328 -0.191 0.000 1.097 324 H CA 1.483 57.435 56.048 -0.161 0.000 1.311 324 H CB -0.446 29.244 29.762 -0.119 0.000 1.377 324 H HN 0.221 nan 8.280 nan 0.000 0.504 325 I N -0.038 120.326 120.570 -0.342 0.000 2.226 325 I HA -0.247 3.924 4.170 0.001 0.000 0.245 325 I C 2.187 178.057 176.117 -0.411 0.000 1.100 325 I CA 1.012 62.064 61.300 -0.414 0.000 1.374 325 I CB -0.969 36.806 38.000 -0.375 0.000 1.057 325 I HN 0.337 nan 8.210 nan 0.000 0.413 326 M N 0.524 119.841 119.600 -0.471 0.000 2.159 326 M HA -0.112 4.369 4.480 0.001 0.000 0.263 326 M C 2.500 178.648 176.300 -0.254 0.000 1.063 326 M CA 1.725 56.793 55.300 -0.388 0.000 1.110 326 M CB -1.466 30.878 32.600 -0.427 0.000 1.374 326 M HN 0.257 nan 8.290 nan 0.000 0.411 327 A N 0.182 122.873 122.820 -0.214 0.000 1.877 327 A HA -0.132 4.189 4.320 0.001 0.000 0.216 327 A C 2.156 179.640 177.584 -0.167 0.000 1.186 327 A CA 1.203 53.152 52.037 -0.147 0.000 0.620 327 A CB -0.778 18.188 19.000 -0.057 0.000 0.822 327 A HN 0.347 nan 8.150 nan 0.000 0.443 328 L N 0.076 121.160 121.223 -0.232 0.000 2.042 328 L HA -0.167 4.174 4.340 0.001 0.000 0.210 328 L C 2.391 179.174 176.870 -0.145 0.000 1.076 328 L CA 1.552 56.294 54.840 -0.163 0.000 0.749 328 L CB -0.758 41.094 42.059 -0.344 0.000 0.893 328 L HN 0.431 nan 8.230 nan 0.000 0.432 329 I N -1.148 119.281 120.570 -0.236 0.000 2.315 329 I HA -0.257 3.913 4.170 0.001 0.000 0.248 329 I C 2.189 178.212 176.117 -0.158 0.000 1.117 329 I CA 0.921 62.080 61.300 -0.236 0.000 1.404 329 I CB -0.293 37.595 38.000 -0.185 0.000 1.071 329 I HN 0.326 nan 8.210 nan 0.000 0.419 330 E N 0.284 120.390 120.200 -0.156 0.000 2.204 330 E HA -0.263 4.087 4.350 0.001 0.000 0.194 330 E C 2.063 178.553 176.600 -0.183 0.000 0.989 330 E CA 0.843 57.160 56.400 -0.139 0.000 0.824 330 E CB 0.021 29.643 29.700 -0.130 0.000 0.756 330 E HN 0.485 nan 8.360 nan 0.000 0.477 331 Q N -1.025 118.616 119.800 -0.264 0.000 2.391 331 Q HA -0.012 4.328 4.340 0.001 0.000 0.211 331 Q C 0.468 176.063 176.000 -0.676 0.000 0.908 331 Q CA 0.544 56.050 55.803 -0.495 0.000 0.920 331 Q CB 0.531 28.864 28.738 -0.676 0.000 1.056 331 Q HN 0.351 nan 8.270 nan 0.000 0.523 332 Y N -2.417 117.787 120.300 -0.160 0.000 2.610 332 Y HA 0.402 4.952 4.550 0.001 0.000 0.254 332 Y C 1.560 177.369 175.900 -0.152 0.000 1.110 332 Y CA 0.100 58.105 58.100 -0.159 0.000 1.238 332 Y CB 0.554 38.890 38.460 -0.206 0.000 1.322 332 Y HN 0.138 nan 8.280 nan 0.000 0.547 333 A N 1.350 124.155 122.820 -0.024 0.000 1.877 333 A HA 0.130 4.451 4.320 0.001 0.000 0.216 333 A C 1.622 179.308 177.584 0.170 0.000 1.186 333 A CA 1.025 53.142 52.037 0.134 0.000 0.620 333 A CB -0.952 18.152 19.000 0.173 0.000 0.822 333 A HN 0.257 nan 8.150 nan 0.000 0.443 334 A N -0.088 122.770 122.820 0.064 0.000 2.462 334 A HA 0.453 4.774 4.320 0.001 0.000 0.243 334 A C -1.199 176.408 177.584 0.038 0.000 1.076 334 A CA -0.668 51.391 52.037 0.036 0.000 0.773 334 A CB -0.263 18.736 19.000 -0.001 0.000 1.010 334 A HN 0.244 nan 8.150 nan 0.000 0.493 335 P HA 0.077 nan 4.420 nan 0.000 0.242 335 P C -0.395 176.906 177.300 0.001 0.000 1.197 335 P CA 0.238 63.342 63.100 0.006 0.000 0.765 335 P CB -0.116 31.583 31.700 -0.002 0.000 0.936 336 L N 0.654 121.894 121.223 0.027 0.000 2.418 336 L HA 0.316 4.656 4.340 0.001 0.000 0.265 336 L C -2.087 174.786 176.870 0.005 0.000 1.143 336 L CA -2.024 52.813 54.840 -0.005 0.000 0.809 336 L CB -0.643 41.414 42.059 -0.003 0.000 1.124 336 L HN -0.209 nan 8.230 nan 0.000 0.456 337 P HA 0.150 nan 4.420 nan 0.000 0.271 337 P C -2.157 175.132 177.300 -0.018 0.000 1.226 337 P CA -1.165 61.907 63.100 -0.047 0.000 0.765 337 P CB 0.286 31.934 31.700 -0.087 0.000 0.835 338 P HA -0.174 nan 4.420 nan 0.000 0.221 338 P C 1.195 178.537 177.300 0.070 0.000 1.145 338 P CA 1.288 64.464 63.100 0.127 0.000 0.795 338 P CB -0.226 31.515 31.700 0.068 0.000 0.775 339 A N -0.607 122.209 122.820 -0.008 0.000 2.024 339 A HA -0.154 4.167 4.320 0.001 0.000 0.220 339 A C 2.251 179.791 177.584 -0.073 0.000 1.164 339 A CA 1.446 53.467 52.037 -0.026 0.000 0.643 339 A CB -1.629 17.348 19.000 -0.039 0.000 0.806 339 A HN 0.060 nan 8.150 nan 0.000 0.451 340 V N -1.333 118.464 119.914 -0.195 0.000 2.343 340 V HA -0.241 3.879 4.120 0.001 0.000 0.247 340 V C 2.222 178.097 176.094 -0.365 0.000 1.051 340 V CA 2.148 64.225 62.300 -0.371 0.000 1.036 340 V CB -0.866 30.561 31.823 -0.659 0.000 0.654 340 V HN 0.614 nan 8.190 nan 0.000 0.451 341 F N -0.820 119.119 119.950 -0.019 0.000 2.335 341 F HA 0.115 4.642 4.527 0.001 0.000 0.296 341 F C 2.016 177.815 175.800 -0.002 0.000 1.091 341 F CA 0.716 58.709 58.000 -0.011 0.000 1.399 341 F CB -0.595 38.382 39.000 -0.038 0.000 1.067 341 F HN 0.020 nan 8.300 nan 0.000 0.520 342 L N -0.361 120.947 121.223 0.142 0.000 2.093 342 L HA -0.058 4.283 4.340 0.001 0.000 0.208 342 L C 2.740 179.661 176.870 0.085 0.000 1.085 342 L CA 1.197 56.086 54.840 0.083 0.000 0.755 342 L CB -1.369 40.717 42.059 0.045 0.000 0.904 342 L HN 0.262 nan 8.230 nan 0.000 0.435 343 G N 0.597 109.442 108.800 0.076 0.000 2.446 343 G HA2 -0.235 3.725 3.960 0.001 0.000 0.217 343 G HA3 -0.235 3.725 3.960 0.001 0.000 0.217 343 G C 1.612 176.574 174.900 0.103 0.000 1.168 343 G CA 0.734 45.893 45.100 0.098 0.000 0.771 343 G HN 0.234 nan 8.290 nan 0.000 0.551 344 L N 0.589 121.889 121.223 0.129 0.000 2.027 344 L HA -0.013 4.328 4.340 0.001 0.000 0.206 344 L C 3.432 180.415 176.870 0.189 0.000 1.074 344 L CA 0.995 55.928 54.840 0.155 0.000 0.745 344 L CB -0.551 41.641 42.059 0.222 0.000 0.898 344 L HN 0.295 nan 8.230 nan 0.000 0.433 345 A N 0.207 123.150 122.820 0.205 0.000 1.940 345 A HA -0.260 4.061 4.320 0.001 0.000 0.219 345 A C 2.453 180.249 177.584 0.353 0.000 1.176 345 A CA 1.891 54.110 52.037 0.303 0.000 0.631 345 A CB -0.632 18.447 19.000 0.132 0.000 0.814 345 A HN 0.361 nan 8.150 nan 0.000 0.446 346 R N -1.015 119.607 120.500 0.204 0.000 2.148 346 R HA -0.126 4.214 4.340 0.001 0.000 0.227 346 R C 1.853 178.239 176.300 0.144 0.000 1.103 346 R CA 1.571 57.772 56.100 0.168 0.000 0.983 346 R CB -0.089 30.269 30.300 0.097 0.000 0.874 346 R HN 0.290 nan 8.270 nan 0.000 0.451 347 K N 0.712 121.173 120.400 0.101 0.000 2.076 347 K HA -0.027 4.294 4.320 0.001 0.000 0.204 347 K C 1.811 178.486 176.600 0.124 0.000 1.051 347 K CA 1.353 57.663 56.287 0.038 0.000 0.949 347 K CB -0.086 32.353 32.500 -0.102 0.000 0.726 347 K HN 0.415 nan 8.250 nan 0.000 0.443 348 I N -2.722 117.968 120.570 0.200 0.000 3.578 348 I HA 0.117 4.288 4.170 0.001 0.000 0.295 348 I C 0.091 176.325 176.117 0.194 0.000 1.280 348 I CA -0.063 61.368 61.300 0.218 0.000 1.347 348 I CB -0.022 38.137 38.000 0.266 0.000 1.051 348 I HN -0.159 nan 8.210 nan 0.000 0.460 349 Y N 0.000 120.454 120.300 0.257 0.000 2.660 349 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 349 Y CA 0.000 58.216 58.100 0.193 0.000 1.940 349 Y CB 0.000 38.499 38.460 0.066 0.000 1.050 349 Y HN 0.000 nan 8.280 nan 0.000 0.758