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 3l74_1_B DATA FIRST_RESID 19 DATA SEQUENCE PGAEDLEITK LPNGLIIASL ENFSPASRIG VFIKAGSRYE TTANLGTAHL DATA SEQUENCE LRLASPLTTK GASSFRITRG IEAVGGSLSV YSTREKMTYC VECLRDHVDT DATA SEQUENCE VMEYLLNVTT APEFRPWEVT DLQPQLKVDK AVAFQSPQVG VLENLHAAAY DATA SEQUENCE KTALANPLYC PDYRIGKITS EQLHHFVQNN FTSARMALVG IGVKHSDLKQ DATA SEQUENCE VAEQFLNIRS GAGTSSAKAT YWGGEIREQN GHSLVHAAVV TEGAAVGSAE DATA SEQUENCE ANAFSVLQHV LGAGPLIKRG SSVTSKLYQG VAKATTQPFD ASAFNVNYSD DATA SEQUENCE SGLFGFYTIS QAAHAGEVIR AAMNQLKAAA QGGVTEEDVT KAKNQLKATY DATA SEQUENCE LMSVETAQGL LNEIGSEALL SGTHTAPSVV AQKIDSVTSA DVVNAAKKFV DATA SEQUENCE SGKKSMAASG DLGSTPFLDE L 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 19 P HA 0.000 nan 4.420 nan 0.000 0.216 19 P C 0.000 177.421 177.300 0.201 0.000 1.155 19 P CA 0.000 63.076 63.100 -0.040 0.000 0.800 19 P CB 0.000 31.583 31.700 -0.195 0.000 0.726 20 G N 0.846 109.727 108.800 0.135 0.000 3.295 20 G HA2 0.353 4.313 3.960 0.000 0.000 0.231 20 G HA3 0.353 4.313 3.960 0.000 0.000 0.231 20 G C 0.595 175.570 174.900 0.124 0.000 1.277 20 G CA 0.387 45.591 45.100 0.173 0.000 1.013 20 G HN 0.574 nan 8.290 nan 0.000 0.509 21 A N 0.333 123.232 122.820 0.131 0.000 3.248 21 A HA 0.621 4.941 4.320 0.000 0.000 0.315 21 A C -0.147 177.480 177.584 0.071 0.000 0.974 21 A CA -0.488 51.594 52.037 0.076 0.000 0.939 21 A CB 0.442 19.474 19.000 0.054 0.000 1.061 21 A HN 0.260 nan 8.150 nan 0.000 0.481 22 E N 0.622 120.852 120.200 0.050 0.000 2.280 22 E HA 0.419 4.769 4.350 0.000 0.000 0.264 22 E C -0.726 175.847 176.600 -0.044 0.000 1.064 22 E CA -0.355 56.040 56.400 -0.008 0.000 0.900 22 E CB 0.781 30.412 29.700 -0.115 0.000 1.123 22 E HN 0.459 nan 8.360 nan 0.000 0.418 23 D N 1.371 121.733 120.400 -0.064 0.000 2.229 23 D HA 0.156 4.796 4.640 0.000 0.000 0.249 23 D C -0.587 175.636 176.300 -0.128 0.000 1.027 23 D CA -0.461 53.487 54.000 -0.086 0.000 0.923 23 D CB 1.273 42.025 40.800 -0.081 0.000 1.174 23 D HN 0.222 nan 8.370 nan 0.000 0.443 24 L N 2.509 123.635 121.223 -0.161 0.000 2.512 24 L HA 0.179 4.519 4.340 0.000 0.000 0.247 24 L C 0.369 177.103 176.870 -0.226 0.000 1.204 24 L CA -0.188 54.523 54.840 -0.215 0.000 1.153 24 L CB -0.726 41.118 42.059 -0.358 0.000 1.415 24 L HN 0.220 nan 8.230 nan 0.000 0.406 25 E N 2.889 122.927 120.200 -0.271 0.000 2.478 25 E HA 0.112 4.462 4.350 0.000 0.000 0.262 25 E C -0.066 176.298 176.600 -0.393 0.000 1.243 25 E CA 0.232 56.321 56.400 -0.518 0.000 1.039 25 E CB 1.060 30.103 29.700 -1.095 0.000 0.983 25 E HN 0.573 nan 8.360 nan 0.000 0.479 26 I N 0.816 121.158 120.570 -0.379 0.000 2.538 26 I HA 0.016 4.186 4.170 0.000 0.000 0.244 26 I C -0.610 175.576 176.117 0.115 0.000 1.500 26 I CA -0.066 61.271 61.300 0.062 0.000 1.019 26 I CB 0.165 38.166 38.000 0.002 0.000 1.507 26 I HN 0.419 nan 8.210 nan 0.000 0.476 27 T N 3.608 118.356 114.554 0.323 0.000 2.652 27 T HA 0.146 4.496 4.350 0.000 0.000 0.345 27 T C 0.183 174.941 174.700 0.097 0.000 1.051 27 T CA -0.163 62.058 62.100 0.201 0.000 1.021 27 T CB 0.434 69.439 68.868 0.229 0.000 1.141 27 T HN 0.552 nan 8.240 nan 0.000 0.518 28 K N 0.758 121.195 120.400 0.062 0.000 3.009 28 K HA 0.219 4.539 4.320 0.000 0.000 0.228 28 K C -0.605 176.011 176.600 0.027 0.000 1.307 28 K CA -0.219 56.090 56.287 0.037 0.000 0.882 28 K CB -0.247 32.271 32.500 0.031 0.000 1.275 28 K HN 0.467 nan 8.250 nan 0.000 0.551 29 L N 2.782 124.018 121.223 0.022 0.000 2.557 29 L HA -0.098 4.242 4.340 0.000 0.000 0.308 29 L C -0.838 176.040 176.870 0.013 0.000 1.283 29 L CA -0.530 54.319 54.840 0.016 0.000 0.847 29 L CB 0.135 42.200 42.059 0.011 0.000 1.088 29 L HN 0.478 nan 8.230 nan 0.000 0.537 30 P HA -0.183 nan 4.420 nan 0.000 0.218 30 P C 0.695 178.000 177.300 0.008 0.000 1.148 30 P CA 1.842 64.947 63.100 0.009 0.000 0.822 30 P CB -0.266 31.438 31.700 0.006 0.000 0.784 31 N N -1.172 117.532 118.700 0.008 0.000 2.521 31 N HA 0.033 4.773 4.740 0.000 0.000 0.188 31 N C 1.285 176.800 175.510 0.010 0.000 1.146 31 N CA 0.684 53.738 53.050 0.008 0.000 0.893 31 N CB -0.322 38.169 38.487 0.006 0.000 0.975 31 N HN 0.141 nan 8.380 nan 0.000 0.451 32 G N 0.404 109.211 108.800 0.011 0.000 2.213 32 G HA2 -0.251 3.709 3.960 0.000 0.000 0.226 32 G HA3 -0.251 3.709 3.960 0.000 0.000 0.226 32 G C -0.129 174.778 174.900 0.012 0.000 0.992 32 G CA 0.038 45.145 45.100 0.012 0.000 0.632 32 G HN 0.334 nan 8.290 nan 0.000 0.511 33 L N 2.293 123.523 121.223 0.011 0.000 2.513 33 L HA 0.592 4.932 4.340 0.000 0.000 0.272 33 L C 0.524 177.402 176.870 0.014 0.000 1.187 33 L CA -0.076 54.770 54.840 0.011 0.000 0.895 33 L CB 0.256 42.322 42.059 0.010 0.000 1.147 33 L HN 0.220 nan 8.230 nan 0.000 0.483 34 I N 6.414 126.992 120.570 0.014 0.000 2.385 34 I HA 0.334 4.504 4.170 0.000 0.000 0.294 34 I C -0.313 175.813 176.117 0.015 0.000 0.988 34 I CA -0.357 60.953 61.300 0.017 0.000 1.265 34 I CB 1.209 39.215 38.000 0.010 0.000 1.388 34 I HN 0.508 nan 8.210 nan 0.000 0.480 35 I N 5.800 126.385 120.570 0.025 0.000 2.439 35 I HA 0.504 4.674 4.170 0.000 0.000 0.283 35 I C -0.284 175.883 176.117 0.084 0.000 1.023 35 I CA -0.405 60.898 61.300 0.004 0.000 1.100 35 I CB 1.685 39.640 38.000 -0.076 0.000 1.238 35 I HN 0.571 nan 8.210 nan 0.000 0.445 36 A N 4.899 127.751 122.820 0.055 0.000 2.330 36 A HA 0.830 5.150 4.320 0.000 0.000 0.313 36 A C -0.197 177.434 177.584 0.079 0.000 1.124 36 A CA -0.408 51.685 52.037 0.094 0.000 0.774 36 A CB 1.427 20.425 19.000 -0.004 0.000 1.198 36 A HN 0.696 nan 8.150 nan 0.000 0.465 37 S N 1.562 117.374 115.700 0.187 0.000 2.745 37 S HA 0.899 5.369 4.470 0.000 0.000 0.306 37 S C -1.116 173.500 174.600 0.026 0.000 1.137 37 S CA -0.633 57.631 58.200 0.108 0.000 0.900 37 S CB 1.659 64.946 63.200 0.145 0.000 1.176 37 S HN 2.042 nan 8.310 nan 0.000 0.520 38 L N 0.921 122.127 121.223 -0.028 0.000 2.905 38 L HA 0.593 4.933 4.340 0.000 0.000 0.260 38 L C -1.511 175.277 176.870 -0.137 0.000 0.933 38 L CA -0.151 54.634 54.840 -0.092 0.000 1.034 38 L CB 1.668 43.665 42.059 -0.104 0.000 1.550 38 L HN 0.941 nan 8.230 nan 0.000 0.480 39 E N 2.891 122.961 120.200 -0.216 0.000 2.167 39 E HA 0.457 4.807 4.350 0.000 0.000 0.284 39 E C -0.010 176.319 176.600 -0.453 0.000 1.016 39 E CA 0.068 56.234 56.400 -0.391 0.000 0.817 39 E CB 0.823 30.180 29.700 -0.571 0.000 1.080 39 E HN 0.608 nan 8.360 nan 0.000 0.397 40 N N 4.261 122.755 118.700 -0.344 0.000 2.170 40 N HA 0.063 4.803 4.740 0.000 0.000 0.222 40 N C -0.267 175.221 175.510 -0.036 0.000 1.218 40 N CA -0.392 52.557 53.050 -0.169 0.000 0.889 40 N CB -0.547 37.902 38.487 -0.063 0.000 1.083 40 N HN 0.557 nan 8.380 nan 0.000 0.520 41 F N -0.492 119.457 119.950 -0.002 0.000 3.048 41 F HA -0.306 4.221 4.527 0.000 0.000 0.287 41 F C 0.721 176.520 175.800 -0.002 0.000 0.796 41 F CA 0.629 58.628 58.000 -0.002 0.000 1.111 41 F CB -2.003 36.995 39.000 -0.004 0.000 1.320 41 F HN 0.146 nan 8.300 nan 0.000 0.430 42 S N 1.978 117.738 115.700 0.100 0.000 2.562 42 S HA 0.176 4.646 4.470 0.000 0.000 0.281 42 S C -0.321 174.317 174.600 0.064 0.000 1.333 42 S CA -0.753 57.489 58.200 0.070 0.000 1.052 42 S CB 1.054 64.274 63.200 0.034 0.000 0.884 42 S HN 0.078 nan 8.310 nan 0.000 0.506 43 P HA 0.089 nan 4.420 nan 0.000 0.231 43 P C -0.131 177.191 177.300 0.037 0.000 1.158 43 P CA 0.515 63.642 63.100 0.044 0.000 0.763 43 P CB -0.090 31.633 31.700 0.037 0.000 0.805 44 A N -0.482 122.359 122.820 0.035 0.000 2.355 44 A HA 0.598 4.918 4.320 0.000 0.000 0.317 44 A C -0.114 177.486 177.584 0.027 0.000 1.094 44 A CA -0.375 51.682 52.037 0.034 0.000 0.764 44 A CB 1.253 20.274 19.000 0.035 0.000 1.230 44 A HN -0.053 nan 8.150 nan 0.000 0.448 45 S N 0.685 116.403 115.700 0.029 0.000 2.549 45 S HA 0.708 5.178 4.470 0.000 0.000 0.297 45 S C -0.000 174.619 174.600 0.033 0.000 1.115 45 S CA -0.651 57.562 58.200 0.022 0.000 1.059 45 S CB 1.309 64.520 63.200 0.018 0.000 1.046 45 S HN 0.680 nan 8.310 nan 0.000 0.506 46 R N 2.536 123.056 120.500 0.034 0.000 2.576 46 R HA 0.416 4.756 4.340 0.000 0.000 0.283 46 R C -1.269 175.068 176.300 0.063 0.000 1.493 46 R CA -0.220 55.909 56.100 0.048 0.000 1.170 46 R CB 0.013 30.341 30.300 0.046 0.000 1.189 46 R HN 0.631 nan 8.270 nan 0.000 0.542 47 I N 1.779 122.386 120.570 0.062 0.000 2.713 47 I HA 0.581 4.751 4.170 0.000 0.000 0.300 47 I C 0.777 176.951 176.117 0.095 0.000 1.009 47 I CA -0.450 60.894 61.300 0.074 0.000 1.305 47 I CB 1.762 39.790 38.000 0.046 0.000 1.430 47 I HN 0.678 nan 8.210 nan 0.000 0.546 48 G N 2.685 111.565 108.800 0.133 0.000 2.698 48 G HA2 0.552 4.512 3.960 0.000 0.000 0.293 48 G HA3 0.552 4.512 3.960 0.000 0.000 0.293 48 G C -1.795 173.186 174.900 0.135 0.000 1.437 48 G CA -0.362 44.794 45.100 0.093 0.000 0.852 48 G HN 0.309 nan 8.290 nan 0.000 0.499 49 V N 1.751 121.680 119.914 0.025 0.000 2.266 49 V HA 0.377 4.497 4.120 0.000 0.000 0.271 49 V C -0.769 175.317 176.094 -0.015 0.000 1.032 49 V CA -0.628 61.700 62.300 0.047 0.000 0.806 49 V CB 0.058 31.853 31.823 -0.047 0.000 1.052 49 V HN 0.504 nan 8.190 nan 0.000 0.449 50 F N 4.986 124.936 119.950 -0.001 0.000 2.429 50 F HA 0.608 5.135 4.527 0.000 0.000 0.348 50 F C 0.434 176.189 175.800 -0.075 0.000 1.109 50 F CA -0.368 57.630 58.000 -0.003 0.000 1.232 50 F CB 0.692 39.698 39.000 0.010 0.000 1.157 50 F HN 0.225 nan 8.300 nan 0.000 0.564 51 I N 1.705 122.300 120.570 0.042 0.000 2.827 51 I HA 0.247 4.417 4.170 0.000 0.000 0.298 51 I C -0.829 175.258 176.117 -0.050 0.000 1.235 51 I CA -1.132 60.100 61.300 -0.113 0.000 1.021 51 I CB 2.495 40.230 38.000 -0.442 0.000 1.259 51 I HN 0.384 nan 8.210 nan 0.000 0.427 52 K N 4.321 124.679 120.400 -0.070 0.000 2.142 52 K HA 0.672 4.992 4.320 0.000 0.000 0.250 52 K C -0.506 175.964 176.600 -0.217 0.000 1.148 52 K CA -0.121 56.150 56.287 -0.028 0.000 1.040 52 K CB 0.677 33.191 32.500 0.024 0.000 1.569 52 K HN 0.651 nan 8.250 nan 0.000 0.361 53 A N 1.145 123.897 122.820 -0.115 0.000 2.569 53 A HA 0.948 5.268 4.320 0.000 0.000 0.290 53 A C -0.394 177.313 177.584 0.204 0.000 1.136 53 A CA -0.425 51.525 52.037 -0.145 0.000 0.710 53 A CB 2.004 21.087 19.000 0.138 0.000 1.303 53 A HN 0.575 nan 8.150 nan 0.000 0.413 54 G N -1.371 107.694 108.800 0.442 0.000 2.356 54 G HA2 0.508 4.468 3.960 0.000 0.000 0.300 54 G HA3 0.508 4.468 3.960 0.000 0.000 0.300 54 G C 0.558 175.714 174.900 0.427 0.000 1.331 54 G CA 0.671 46.005 45.100 0.390 0.000 0.905 54 G HN 1.888 nan 8.290 nan 0.000 0.587 55 S N -0.400 115.412 115.700 0.186 0.000 2.465 55 S HA -0.169 4.301 4.470 0.000 0.000 0.241 55 S C 2.057 176.742 174.600 0.142 0.000 1.000 55 S CA 1.598 59.865 58.200 0.113 0.000 0.964 55 S CB -0.222 62.978 63.200 0.001 0.000 0.763 55 S HN 0.838 nan 8.310 nan 0.000 0.512 56 R N 0.475 121.065 120.500 0.150 0.000 2.105 56 R HA -0.141 4.199 4.340 0.000 0.000 0.239 56 R C 1.161 177.419 176.300 -0.071 0.000 1.135 56 R CA 1.664 57.748 56.100 -0.026 0.000 0.967 56 R CB -0.390 29.839 30.300 -0.118 0.000 0.861 56 R HN 0.567 nan 8.270 nan 0.000 0.442 57 Y N 0.795 121.175 120.300 0.133 0.000 2.490 57 Y HA 0.200 4.750 4.550 0.000 0.000 0.281 57 Y C 0.228 176.252 175.900 0.205 0.000 1.174 57 Y CA -0.035 58.147 58.100 0.135 0.000 1.295 57 Y CB 0.018 38.526 38.460 0.079 0.000 1.062 57 Y HN 0.082 nan 8.280 nan 0.000 0.522 58 E N 0.189 120.590 120.200 0.335 0.000 2.349 58 E HA 0.296 4.646 4.350 0.000 0.000 0.262 58 E C 0.423 177.107 176.600 0.140 0.000 1.088 58 E CA -0.063 56.487 56.400 0.251 0.000 0.899 58 E CB 0.895 30.683 29.700 0.147 0.000 1.044 58 E HN 0.174 nan 8.360 nan 0.000 0.420 59 T N -2.246 112.379 114.554 0.118 0.000 2.888 59 T HA 0.172 4.522 4.350 0.000 0.000 0.288 59 T C 1.101 175.846 174.700 0.075 0.000 1.063 59 T CA -0.531 61.617 62.100 0.080 0.000 1.010 59 T CB 1.389 70.303 68.868 0.075 0.000 1.214 59 T HN 0.347 nan 8.240 nan 0.000 0.533 60 T N 0.448 115.042 114.554 0.067 0.000 2.649 60 T HA -0.215 4.136 4.350 0.000 0.000 0.268 60 T C 2.201 176.961 174.700 0.099 0.000 1.036 60 T CA 2.685 64.835 62.100 0.083 0.000 1.157 60 T CB -1.192 67.715 68.868 0.065 0.000 0.861 60 T HN 0.843 nan 8.240 nan 0.000 0.445 61 A N 2.202 125.071 122.820 0.081 0.000 1.940 61 A HA -0.119 4.202 4.320 0.000 0.000 0.219 61 A C 1.760 179.384 177.584 0.067 0.000 1.176 61 A CA 2.014 54.099 52.037 0.079 0.000 0.631 61 A CB -0.423 18.619 19.000 0.070 0.000 0.814 61 A HN 0.792 nan 8.150 nan 0.000 0.446 62 N N -0.439 118.299 118.700 0.062 0.000 2.338 62 N HA 0.204 4.944 4.740 0.000 0.000 0.251 62 N C -0.332 175.168 175.510 -0.016 0.000 1.199 62 N CA -0.371 52.696 53.050 0.029 0.000 0.879 62 N CB -0.697 37.833 38.487 0.071 0.000 1.159 62 N HN 0.359 nan 8.380 nan 0.000 0.514 63 L N 0.443 121.660 121.223 -0.011 0.000 2.573 63 L HA 0.059 4.399 4.340 0.000 0.000 0.290 63 L C 1.654 178.456 176.870 -0.113 0.000 1.247 63 L CA 1.468 56.282 54.840 -0.042 0.000 0.876 63 L CB 0.018 42.058 42.059 -0.031 0.000 1.123 63 L HN 0.520 nan 8.230 nan 0.000 0.505 64 G N 1.027 109.768 108.800 -0.098 0.000 2.257 64 G HA2 -0.400 3.560 3.960 0.000 0.000 0.267 64 G HA3 -0.400 3.560 3.960 0.000 0.000 0.267 64 G C 1.015 175.810 174.900 -0.175 0.000 0.984 64 G CA 0.914 45.951 45.100 -0.104 0.000 0.626 64 G HN 0.727 nan 8.290 nan 0.000 0.540 65 T N 0.193 114.605 114.554 -0.237 0.000 2.803 65 T HA 0.119 4.469 4.350 0.000 0.000 0.269 65 T C 2.644 177.035 174.700 -0.515 0.000 1.052 65 T CA 2.641 64.528 62.100 -0.355 0.000 1.136 65 T CB -0.413 68.254 68.868 -0.335 0.000 0.864 65 T HN 1.336 nan 8.240 nan 0.000 0.467 66 A N -0.432 122.050 122.820 -0.564 0.000 2.014 66 A HA -0.014 4.306 4.320 0.000 0.000 0.218 66 A C 2.052 179.512 177.584 -0.206 0.000 1.163 66 A CA 1.759 53.470 52.037 -0.545 0.000 0.652 66 A CB -0.917 17.850 19.000 -0.387 0.000 0.808 66 A HN 0.859 nan 8.150 nan 0.000 0.449 67 H N -1.029 117.884 119.070 -0.262 0.000 2.299 67 H HA -0.107 4.449 4.556 0.000 0.000 0.302 67 H C 2.022 177.237 175.328 -0.189 0.000 1.078 67 H CA 1.415 57.339 56.048 -0.206 0.000 1.323 67 H CB -0.063 29.600 29.762 -0.165 0.000 1.381 67 H HN 0.337 nan 8.280 nan 0.000 0.498 68 L N 1.062 122.143 121.223 -0.237 0.000 2.079 68 L HA -0.151 4.189 4.340 0.000 0.000 0.210 68 L C 2.322 179.045 176.870 -0.244 0.000 1.081 68 L CA 1.224 55.877 54.840 -0.312 0.000 0.752 68 L CB -0.898 40.959 42.059 -0.336 0.000 0.896 68 L HN 0.405 nan 8.230 nan 0.000 0.433 69 L N -0.215 120.854 121.223 -0.255 0.000 2.131 69 L HA -0.181 4.159 4.340 0.000 0.000 0.210 69 L C 2.702 179.551 176.870 -0.034 0.000 1.092 69 L CA 1.925 56.648 54.840 -0.196 0.000 0.759 69 L CB -0.771 41.162 42.059 -0.211 0.000 0.903 69 L HN 0.402 nan 8.230 nan 0.000 0.435 70 R N -0.751 119.722 120.500 -0.045 0.000 2.096 70 R HA -0.109 4.231 4.340 0.000 0.000 0.235 70 R C 2.073 178.325 176.300 -0.080 0.000 1.127 70 R CA 1.675 57.735 56.100 -0.068 0.000 0.968 70 R CB -0.268 29.999 30.300 -0.054 0.000 0.861 70 R HN 0.481 nan 8.270 nan 0.000 0.440 71 L N -0.078 121.111 121.223 -0.058 0.000 2.418 71 L HA 0.130 4.470 4.340 0.000 0.000 0.218 71 L C 2.119 178.957 176.870 -0.053 0.000 1.125 71 L CA 0.510 55.312 54.840 -0.063 0.000 0.835 71 L CB -0.146 41.863 42.059 -0.085 0.000 0.953 71 L HN 0.240 nan 8.230 nan 0.000 0.454 72 A N 0.016 122.812 122.820 -0.041 0.000 2.238 72 A HA -0.033 4.287 4.320 0.000 0.000 0.208 72 A C 2.313 179.960 177.584 0.105 0.000 1.177 72 A CA 0.851 52.898 52.037 0.017 0.000 0.804 72 A CB -0.401 18.592 19.000 -0.012 0.000 0.823 72 A HN 0.460 nan 8.150 nan 0.000 0.482 73 S N 1.307 117.057 115.700 0.083 0.000 2.402 73 S HA -0.115 4.356 4.470 0.000 0.000 0.233 73 S C -0.263 174.386 174.600 0.081 0.000 1.030 73 S CA 1.437 59.712 58.200 0.124 0.000 1.003 73 S CB -1.299 61.925 63.200 0.039 0.000 0.813 73 S HN 0.629 nan 8.310 nan 0.000 0.477 74 P HA 0.299 nan 4.420 nan 0.000 0.255 74 P C 0.348 177.663 177.300 0.024 0.000 1.248 74 P CA -0.057 63.049 63.100 0.011 0.000 0.807 74 P CB -0.032 31.659 31.700 -0.016 0.000 1.150 75 L N 0.721 121.971 121.223 0.045 0.000 2.476 75 L HA 0.127 4.467 4.340 0.000 0.000 0.264 75 L C 1.416 178.302 176.870 0.027 0.000 1.224 75 L CA -0.157 54.706 54.840 0.040 0.000 0.821 75 L CB -0.189 41.907 42.059 0.063 0.000 1.101 75 L HN -0.010 nan 8.230 nan 0.000 0.488 76 T N -1.585 112.981 114.554 0.019 0.000 2.926 76 T HA 0.324 4.674 4.350 0.000 0.000 0.307 76 T C 0.095 174.781 174.700 -0.024 0.000 1.059 76 T CA -0.529 61.585 62.100 0.024 0.000 1.122 76 T CB 0.934 69.835 68.868 0.054 0.000 0.972 76 T HN 0.785 nan 8.240 nan 0.000 0.545 77 T N 0.125 114.676 114.554 -0.004 0.000 2.841 77 T HA 0.489 4.839 4.350 0.000 0.000 0.276 77 T C 0.922 175.618 174.700 -0.007 0.000 1.003 77 T CA -1.184 60.893 62.100 -0.037 0.000 0.995 77 T CB 1.394 70.255 68.868 -0.012 0.000 1.260 77 T HN 0.566 nan 8.240 nan 0.000 0.581 78 K N -0.302 120.090 120.400 -0.015 0.000 2.288 78 K HA 0.143 4.463 4.320 0.000 0.000 0.201 78 K C 2.044 178.661 176.600 0.027 0.000 1.048 78 K CA 0.956 57.247 56.287 0.006 0.000 0.956 78 K CB -0.254 32.245 32.500 -0.003 0.000 0.746 78 K HN 0.738 nan 8.250 nan 0.000 0.461 79 G N 0.117 108.937 108.800 0.034 0.000 2.762 79 G HA2 0.290 4.251 3.960 0.000 0.000 0.209 79 G HA3 0.290 4.251 3.960 0.000 0.000 0.209 79 G C -0.034 174.909 174.900 0.073 0.000 1.134 79 G CA 0.207 45.334 45.100 0.045 0.000 0.781 79 G HN 0.267 nan 8.290 nan 0.000 0.528 80 A N 0.165 123.044 122.820 0.098 0.000 2.515 80 A HA 0.710 5.030 4.320 0.000 0.000 0.298 80 A C -0.094 177.565 177.584 0.124 0.000 1.059 80 A CA -0.088 52.042 52.037 0.154 0.000 0.698 80 A CB 1.320 20.490 19.000 0.284 0.000 1.289 80 A HN 0.714 nan 8.150 nan 0.000 0.404 81 S N 0.674 116.457 115.700 0.139 0.000 2.632 81 S HA 0.428 4.898 4.470 0.000 0.000 0.271 81 S C 1.254 175.924 174.600 0.117 0.000 1.260 81 S CA 0.323 58.605 58.200 0.136 0.000 1.010 81 S CB 1.446 64.754 63.200 0.180 0.000 0.965 81 S HN 1.448 nan 8.310 nan 0.000 0.534 82 S N 0.950 116.718 115.700 0.112 0.000 2.389 82 S HA -0.209 4.261 4.470 0.000 0.000 0.231 82 S C 1.406 176.053 174.600 0.077 0.000 1.052 82 S CA 1.927 60.176 58.200 0.082 0.000 1.053 82 S CB -0.941 62.319 63.200 0.100 0.000 0.886 82 S HN 0.744 nan 8.310 nan 0.000 0.456 83 F N 2.102 122.052 119.950 0.000 0.000 2.075 83 F HA 0.020 4.548 4.527 0.000 0.000 0.297 83 F C 2.484 178.257 175.800 -0.044 0.000 1.113 83 F CA 2.065 60.056 58.000 -0.014 0.000 1.218 83 F CB -0.605 38.399 39.000 0.007 0.000 0.984 83 F HN 0.133 nan 8.300 nan 0.000 0.472 84 R N 0.387 120.822 120.500 -0.109 0.000 2.115 84 R HA -0.061 4.279 4.340 0.000 0.000 0.226 84 R C 2.308 178.366 176.300 -0.403 0.000 1.100 84 R CA 1.466 57.427 56.100 -0.232 0.000 0.980 84 R CB -0.365 29.977 30.300 0.070 0.000 0.875 84 R HN 0.435 nan 8.270 nan 0.000 0.445 85 I N -0.132 120.239 120.570 -0.332 0.000 2.163 85 I HA -0.283 3.887 4.170 0.000 0.000 0.243 85 I C 1.904 177.676 176.117 -0.576 0.000 1.085 85 I CA 1.633 62.601 61.300 -0.554 0.000 1.347 85 I CB -0.344 37.536 38.000 -0.200 0.000 1.044 85 I HN 0.228 nan 8.210 nan 0.000 0.408 86 T N 0.174 114.502 114.554 -0.376 0.000 2.770 86 T HA -0.057 4.293 4.350 0.000 0.000 0.263 86 T C 2.067 176.547 174.700 -0.366 0.000 1.039 86 T CA 0.807 62.721 62.100 -0.311 0.000 1.142 86 T CB -0.088 68.655 68.868 -0.209 0.000 0.868 86 T HN 0.147 nan 8.240 nan 0.000 0.435 87 R N 0.973 121.179 120.500 -0.490 0.000 2.081 87 R HA 0.045 4.385 4.340 0.000 0.000 0.235 87 R C 2.761 178.853 176.300 -0.348 0.000 1.131 87 R CA 1.423 57.245 56.100 -0.463 0.000 0.960 87 R CB -1.410 28.442 30.300 -0.747 0.000 0.856 87 R HN 0.495 nan 8.270 nan 0.000 0.436 88 G N 1.369 109.920 108.800 -0.416 0.000 2.480 88 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 88 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 88 G C 1.640 176.400 174.900 -0.233 0.000 1.200 88 G CA 0.736 45.661 45.100 -0.291 0.000 0.782 88 G HN 0.246 nan 8.290 nan 0.000 0.554 89 I N 0.581 120.913 120.570 -0.396 0.000 2.286 89 I HA -0.152 4.018 4.170 0.000 0.000 0.248 89 I C 2.758 178.791 176.117 -0.140 0.000 1.115 89 I CA 1.238 62.424 61.300 -0.190 0.000 1.392 89 I CB -0.261 37.620 38.000 -0.198 0.000 1.065 89 I HN 0.291 nan 8.210 nan 0.000 0.418 90 E N 0.873 120.971 120.200 -0.169 0.000 2.152 90 E HA -0.153 4.197 4.350 0.000 0.000 0.192 90 E C 2.350 178.878 176.600 -0.119 0.000 0.983 90 E CA 0.981 57.304 56.400 -0.128 0.000 0.818 90 E CB -0.119 29.503 29.700 -0.130 0.000 0.758 90 E HN 0.494 nan 8.360 nan 0.000 0.467 91 A N 1.367 124.107 122.820 -0.133 0.000 1.986 91 A HA -0.155 4.165 4.320 0.000 0.000 0.220 91 A C 2.053 179.547 177.584 -0.150 0.000 1.171 91 A CA 1.634 53.601 52.037 -0.117 0.000 0.640 91 A CB -0.409 18.532 19.000 -0.099 0.000 0.811 91 A HN 0.210 nan 8.150 nan 0.000 0.451 92 V N -4.447 115.348 119.914 -0.197 0.000 2.843 92 V HA 0.631 4.751 4.120 0.000 0.000 0.366 92 V C 0.916 176.897 176.094 -0.187 0.000 1.283 92 V CA 0.011 62.105 62.300 -0.343 0.000 1.303 92 V CB -0.872 30.541 31.823 -0.685 0.000 1.418 92 V HN 1.334 nan 8.190 nan 0.000 0.598 93 G N 0.385 109.124 108.800 -0.103 0.000 2.337 93 G HA2 -0.195 3.765 3.960 0.000 0.000 0.290 93 G HA3 -0.195 3.765 3.960 0.000 0.000 0.290 93 G C 0.621 175.506 174.900 -0.026 0.000 1.003 93 G CA 0.557 45.629 45.100 -0.046 0.000 0.825 93 G HN 1.435 nan 8.290 nan 0.000 0.509 94 G N -0.988 107.788 108.800 -0.040 0.000 2.547 94 G HA2 0.795 4.755 3.960 0.000 0.000 0.291 94 G HA3 0.795 4.755 3.960 0.000 0.000 0.291 94 G C 0.179 175.069 174.900 -0.017 0.000 1.211 94 G CA 0.588 45.683 45.100 -0.009 0.000 0.950 94 G HN 1.618 nan 8.290 nan 0.000 0.504 95 S N -1.563 114.137 115.700 0.001 0.000 2.595 95 S HA 0.715 5.185 4.470 0.000 0.000 0.281 95 S C -1.407 173.195 174.600 0.003 0.000 1.117 95 S CA -0.787 57.409 58.200 -0.007 0.000 0.873 95 S CB 2.020 65.223 63.200 0.005 0.000 1.108 95 S HN 1.175 nan 8.310 nan 0.000 0.477 96 L N 1.764 122.977 121.223 -0.017 0.000 2.470 96 L HA 0.851 5.191 4.340 0.000 0.000 0.268 96 L C -0.808 176.027 176.870 -0.057 0.000 0.964 96 L CA 0.224 55.058 54.840 -0.011 0.000 0.839 96 L CB 1.849 43.901 42.059 -0.011 0.000 1.276 96 L HN 1.160 nan 8.230 nan 0.000 0.403 97 S N 2.954 118.608 115.700 -0.078 0.000 2.651 97 S HA 0.943 5.413 4.470 0.000 0.000 0.279 97 S C -1.333 173.069 174.600 -0.330 0.000 1.148 97 S CA -0.797 57.263 58.200 -0.234 0.000 0.837 97 S CB 2.000 65.019 63.200 -0.302 0.000 1.138 97 S HN 0.510 nan 8.310 nan 0.000 0.478 98 V N 1.957 121.539 119.914 -0.553 0.000 2.567 98 V HA 0.469 4.589 4.120 0.000 0.000 0.298 98 V C -1.847 173.911 176.094 -0.560 0.000 1.047 98 V CA -0.552 61.408 62.300 -0.565 0.000 0.880 98 V CB 0.875 32.270 31.823 -0.713 0.000 1.009 98 V HN 0.893 nan 8.190 nan 0.000 0.429 99 Y N 2.099 122.271 120.300 -0.214 0.000 2.457 99 Y HA 0.823 5.373 4.550 0.000 0.000 0.333 99 Y C 0.634 176.460 175.900 -0.122 0.000 1.119 99 Y CA -0.734 57.282 58.100 -0.139 0.000 1.143 99 Y CB 2.259 40.658 38.460 -0.101 0.000 1.230 99 Y HN 0.710 nan 8.280 nan 0.000 0.469 100 S N -0.610 115.124 115.700 0.057 0.000 2.547 100 S HA 0.770 5.240 4.470 0.000 0.000 0.270 100 S C -0.787 173.829 174.600 0.027 0.000 1.150 100 S CA -0.823 57.397 58.200 0.034 0.000 0.850 100 S CB 1.578 64.775 63.200 -0.005 0.000 1.118 100 S HN 0.778 nan 8.310 nan 0.000 0.461 101 T N -0.825 113.771 114.554 0.069 0.000 2.841 101 T HA 0.557 4.907 4.350 0.000 0.000 0.276 101 T C 0.983 175.733 174.700 0.082 0.000 1.003 101 T CA -1.205 60.950 62.100 0.090 0.000 0.995 101 T CB 1.002 69.975 68.868 0.175 0.000 1.260 101 T HN 0.610 nan 8.240 nan 0.000 0.581 102 R N 0.843 121.390 120.500 0.079 0.000 2.200 102 R HA -0.062 4.278 4.340 0.000 0.000 0.234 102 R C 1.525 177.883 176.300 0.096 0.000 1.127 102 R CA 1.710 57.817 56.100 0.012 0.000 0.989 102 R CB -0.292 29.931 30.300 -0.129 0.000 0.869 102 R HN 0.921 nan 8.270 nan 0.000 0.459 103 E N 0.832 121.134 120.200 0.170 0.000 2.714 103 E HA 0.091 4.441 4.350 0.000 0.000 0.219 103 E C -0.462 176.293 176.600 0.259 0.000 0.979 103 E CA -0.409 56.149 56.400 0.263 0.000 1.092 103 E CB 0.433 30.269 29.700 0.226 0.000 1.049 103 E HN 0.155 nan 8.360 nan 0.000 0.487 104 K N 0.694 121.214 120.400 0.199 0.000 2.542 104 K HA 0.476 4.796 4.320 0.000 0.000 0.259 104 K C -1.453 175.222 176.600 0.126 0.000 0.932 104 K CA -0.747 55.635 56.287 0.159 0.000 0.820 104 K CB 1.938 34.543 32.500 0.175 0.000 1.345 104 K HN -0.037 nan 8.250 nan 0.000 0.432 105 M N 2.447 122.106 119.600 0.098 0.000 2.253 105 M HA 0.315 4.795 4.480 0.000 0.000 0.314 105 M C -1.197 175.137 176.300 0.057 0.000 1.019 105 M CA -0.643 54.717 55.300 0.099 0.000 0.932 105 M CB 2.641 35.366 32.600 0.209 0.000 1.606 105 M HN 0.716 nan 8.290 nan 0.000 0.430 106 T N 2.474 117.020 114.554 -0.013 0.000 2.786 106 T HA 0.490 4.840 4.350 0.000 0.000 0.283 106 T C -1.242 173.436 174.700 -0.038 0.000 0.992 106 T CA -0.447 61.550 62.100 -0.172 0.000 0.954 106 T CB 0.497 69.092 68.868 -0.456 0.000 0.934 106 T HN 0.288 nan 8.240 nan 0.000 0.440 107 Y N 2.748 122.944 120.300 -0.174 0.000 2.491 107 Y HA 0.464 5.014 4.550 0.000 0.000 0.334 107 Y C 0.813 176.673 175.900 -0.068 0.000 0.969 107 Y CA -1.408 56.651 58.100 -0.068 0.000 1.241 107 Y CB 0.294 38.740 38.460 -0.024 0.000 1.105 107 Y HN 0.815 nan 8.280 nan 0.000 0.503 108 C N 1.839 121.194 119.300 0.091 0.000 2.614 108 C HA 0.991 5.451 4.460 0.000 0.000 0.320 108 C C -0.070 174.975 174.990 0.091 0.000 1.200 108 C CA -1.317 57.749 59.018 0.080 0.000 1.700 108 C CB 0.592 28.367 27.740 0.058 0.000 2.275 108 C HN 0.643 nan 8.230 nan 0.000 0.492 109 V N -0.970 118.992 119.914 0.081 0.000 2.735 109 V HA 0.752 4.872 4.120 0.000 0.000 0.310 109 V C -0.798 175.335 176.094 0.065 0.000 1.061 109 V CA -0.366 61.977 62.300 0.072 0.000 0.913 109 V CB 1.665 33.534 31.823 0.077 0.000 1.005 109 V HN 1.007 nan 8.190 nan 0.000 0.428 110 E N 2.196 122.431 120.200 0.058 0.000 2.256 110 E HA 0.801 5.151 4.350 0.000 0.000 0.267 110 E C -1.018 175.614 176.600 0.054 0.000 0.892 110 E CA -0.415 56.017 56.400 0.054 0.000 0.775 110 E CB 2.342 32.072 29.700 0.051 0.000 1.207 110 E HN 1.248 nan 8.360 nan 0.000 0.420 111 C N -0.217 119.119 119.300 0.061 0.000 3.216 111 C HA 0.435 4.895 4.460 0.000 0.000 0.346 111 C C -1.150 173.895 174.990 0.092 0.000 1.384 111 C CA -1.138 57.928 59.018 0.080 0.000 1.208 111 C CB -0.303 27.497 27.740 0.101 0.000 1.483 111 C HN 0.737 nan 8.230 nan 0.000 0.453 112 L N 2.414 123.718 121.223 0.135 0.000 2.426 112 L HA 0.329 4.669 4.340 0.000 0.000 0.271 112 L C 1.972 178.873 176.870 0.053 0.000 1.169 112 L CA -0.221 54.680 54.840 0.102 0.000 0.836 112 L CB 0.307 42.449 42.059 0.138 0.000 1.112 112 L HN 0.846 nan 8.230 nan 0.000 0.465 113 R N 1.163 121.669 120.500 0.010 0.000 2.191 113 R HA -0.235 4.105 4.340 0.000 0.000 0.248 113 R C 0.978 177.235 176.300 -0.072 0.000 1.127 113 R CA 2.152 58.242 56.100 -0.016 0.000 0.943 113 R CB -0.435 29.861 30.300 -0.008 0.000 0.891 113 R HN 0.696 nan 8.270 nan 0.000 0.439 114 D N -0.335 119.958 120.400 -0.178 0.000 2.407 114 D HA -0.091 4.549 4.640 0.000 0.000 0.234 114 D C 0.866 176.893 176.300 -0.453 0.000 1.029 114 D CA 1.014 54.825 54.000 -0.316 0.000 0.937 114 D CB -0.047 40.515 40.800 -0.397 0.000 0.882 114 D HN 0.460 nan 8.370 nan 0.000 0.531 115 H N -1.368 117.707 119.070 0.009 0.000 3.233 115 H HA 0.152 4.708 4.556 0.000 0.000 0.263 115 H C 2.030 177.357 175.328 -0.000 0.000 1.168 115 H CA -0.072 55.980 56.048 0.007 0.000 1.159 115 H CB 0.530 30.302 29.762 0.018 0.000 1.593 115 H HN -0.041 nan 8.280 nan 0.000 0.580 116 V N 1.127 121.081 119.914 0.066 0.000 2.370 116 V HA -0.281 3.839 4.120 0.000 0.000 0.252 116 V C 2.013 178.104 176.094 -0.005 0.000 1.068 116 V CA 2.121 64.439 62.300 0.029 0.000 1.061 116 V CB -0.135 31.689 31.823 0.001 0.000 0.656 116 V HN 0.386 nan 8.190 nan 0.000 0.455 117 D N -0.043 120.347 120.400 -0.017 0.000 2.097 117 D HA -0.138 4.502 4.640 0.000 0.000 0.195 117 D C 2.215 178.464 176.300 -0.085 0.000 0.989 117 D CA 2.019 55.981 54.000 -0.063 0.000 0.827 117 D CB -0.327 40.446 40.800 -0.045 0.000 0.966 117 D HN 0.473 nan 8.370 nan 0.000 0.456 118 T N 1.279 115.823 114.554 -0.016 0.000 2.569 118 T HA -0.131 4.219 4.350 0.000 0.000 0.263 118 T C 2.315 176.977 174.700 -0.064 0.000 1.074 118 T CA 1.078 63.163 62.100 -0.025 0.000 1.176 118 T CB -0.697 68.221 68.868 0.085 0.000 0.863 118 T HN -0.061 nan 8.240 nan 0.000 0.410 119 V N 1.269 121.221 119.914 0.063 0.000 2.453 119 V HA -0.236 3.884 4.120 0.000 0.000 0.252 119 V C 2.484 178.602 176.094 0.039 0.000 1.068 119 V CA 1.904 64.286 62.300 0.136 0.000 1.070 119 V CB -0.638 31.253 31.823 0.112 0.000 0.664 119 V HN 0.374 nan 8.190 nan 0.000 0.461 120 M N 0.128 119.689 119.600 -0.064 0.000 2.117 120 M HA -0.184 4.296 4.480 0.000 0.000 0.262 120 M C 2.117 178.295 176.300 -0.204 0.000 1.065 120 M CA 2.203 57.432 55.300 -0.119 0.000 1.114 120 M CB -0.639 31.863 32.600 -0.164 0.000 1.361 120 M HN 0.497 nan 8.290 nan 0.000 0.408 121 E N -1.061 118.934 120.200 -0.342 0.000 2.114 121 E HA -0.278 4.072 4.350 0.000 0.000 0.199 121 E C 1.847 178.250 176.600 -0.329 0.000 1.008 121 E CA 2.096 58.240 56.400 -0.426 0.000 0.810 121 E CB -0.449 28.891 29.700 -0.599 0.000 0.739 121 E HN 0.725 nan 8.360 nan 0.000 0.456 122 Y N -0.022 120.250 120.300 -0.046 0.000 2.133 122 Y HA -0.171 4.379 4.550 0.000 0.000 0.287 122 Y C 2.454 178.349 175.900 -0.008 0.000 1.134 122 Y CA 0.617 58.704 58.100 -0.022 0.000 1.133 122 Y CB -0.350 38.098 38.460 -0.020 0.000 0.987 122 Y HN 0.156 nan 8.280 nan 0.000 0.502 123 L N 0.157 121.456 121.223 0.127 0.000 2.043 123 L HA -0.228 4.112 4.340 0.000 0.000 0.212 123 L C 2.165 179.055 176.870 0.034 0.000 1.075 123 L CA 1.441 56.335 54.840 0.090 0.000 0.752 123 L CB -0.930 41.166 42.059 0.061 0.000 0.891 123 L HN 0.284 nan 8.230 nan 0.000 0.432 124 L N -0.138 121.076 121.223 -0.015 0.000 1.961 124 L HA -0.242 4.098 4.340 0.000 0.000 0.210 124 L C 2.389 179.259 176.870 -0.001 0.000 1.072 124 L CA 1.985 56.809 54.840 -0.026 0.000 0.749 124 L CB -0.968 41.047 42.059 -0.073 0.000 0.889 124 L HN 0.377 nan 8.230 nan 0.000 0.432 125 N N -0.519 118.186 118.700 0.009 0.000 2.094 125 N HA -0.205 4.535 4.740 0.000 0.000 0.191 125 N C 1.819 177.337 175.510 0.013 0.000 1.023 125 N CA 1.937 55.000 53.050 0.021 0.000 0.857 125 N CB -0.322 38.195 38.487 0.051 0.000 1.013 125 N HN 0.277 nan 8.380 nan 0.000 0.426 126 V N 1.075 121.018 119.914 0.048 0.000 2.343 126 V HA -0.204 3.916 4.120 0.000 0.000 0.247 126 V C 2.565 178.658 176.094 -0.001 0.000 1.051 126 V CA 2.244 64.581 62.300 0.061 0.000 1.036 126 V CB -0.954 30.967 31.823 0.163 0.000 0.654 126 V HN 0.561 nan 8.190 nan 0.000 0.451 127 T N -2.562 111.951 114.554 -0.068 0.000 3.043 127 T HA -0.086 4.264 4.350 0.000 0.000 0.263 127 T C 1.566 176.281 174.700 0.024 0.000 1.094 127 T CA 1.467 63.495 62.100 -0.119 0.000 1.127 127 T CB -0.155 68.561 68.868 -0.253 0.000 0.905 127 T HN 0.611 nan 8.240 nan 0.000 0.490 128 T N -1.956 112.596 114.554 -0.004 0.000 2.955 128 T HA 0.596 4.946 4.350 0.000 0.000 0.251 128 T C 1.311 175.995 174.700 -0.026 0.000 1.002 128 T CA 0.192 62.298 62.100 0.010 0.000 0.970 128 T CB 0.079 68.963 68.868 0.027 0.000 1.091 128 T HN 0.408 nan 8.240 nan 0.000 0.495 129 A N 2.849 125.638 122.820 -0.052 0.000 2.855 129 A HA 0.555 4.875 4.320 0.000 0.000 0.301 129 A C -2.653 174.838 177.584 -0.156 0.000 1.076 129 A CA -1.344 50.649 52.037 -0.073 0.000 1.004 129 A CB 0.160 19.144 19.000 -0.027 0.000 1.152 129 A HN 0.406 nan 8.150 nan 0.000 0.531 130 P HA 0.137 nan 4.420 nan 0.000 0.271 130 P C -0.088 176.864 177.300 -0.580 0.000 1.218 130 P CA 0.297 63.049 63.100 -0.579 0.000 0.780 130 P CB 1.272 32.316 31.700 -1.093 0.000 0.901 131 E N 1.172 121.102 120.200 -0.450 0.000 2.431 131 E HA 0.126 4.476 4.350 0.000 0.000 0.200 131 E C 0.068 176.578 176.600 -0.150 0.000 0.995 131 E CA -0.267 56.012 56.400 -0.201 0.000 0.915 131 E CB -0.250 29.388 29.700 -0.104 0.000 0.930 131 E HN 0.445 nan 8.360 nan 0.000 0.496 132 F N 2.265 122.089 119.950 -0.210 0.000 2.805 132 F HA -0.294 4.233 4.527 0.000 0.000 0.217 132 F C 0.180 175.816 175.800 -0.274 0.000 1.035 132 F CA -0.208 57.620 58.000 -0.287 0.000 0.835 132 F CB -1.371 37.340 39.000 -0.482 0.000 0.687 132 F HN -0.024 nan 8.300 nan 0.000 0.844 133 R N 0.723 121.073 120.500 -0.251 0.000 2.537 133 R HA -0.061 4.279 4.340 0.000 0.000 0.281 133 R C -1.375 174.520 176.300 -0.674 0.000 0.988 133 R CA -0.934 54.753 56.100 -0.687 0.000 1.077 133 R CB -0.010 29.562 30.300 -1.213 0.000 0.932 133 R HN 0.028 nan 8.270 nan 0.000 0.409 134 P HA -0.234 nan 4.420 nan 0.000 0.215 134 P C 0.857 178.086 177.300 -0.119 0.000 1.163 134 P CA 1.595 64.578 63.100 -0.195 0.000 0.894 134 P CB -0.105 31.600 31.700 0.008 0.000 0.791 135 W N 0.614 121.926 121.300 0.020 0.000 2.358 135 W HA -0.069 4.591 4.660 0.000 0.000 0.303 135 W C 1.772 178.296 176.519 0.008 0.000 1.208 135 W CA 1.027 58.378 57.345 0.009 0.000 1.274 135 W CB -1.716 27.750 29.460 0.009 0.000 1.138 135 W HN -0.018 nan 8.180 nan 0.000 0.515 136 E N 0.838 120.867 120.200 -0.284 0.000 2.153 136 E HA -0.184 4.166 4.350 0.000 0.000 0.194 136 E C 2.236 178.786 176.600 -0.084 0.000 0.988 136 E CA 1.800 58.138 56.400 -0.104 0.000 0.811 136 E CB -0.294 29.298 29.700 -0.180 0.000 0.746 136 E HN 0.234 nan 8.360 nan 0.000 0.466 137 V N 1.085 120.916 119.914 -0.138 0.000 2.323 137 V HA -0.223 3.897 4.120 0.000 0.000 0.244 137 V C 2.287 178.329 176.094 -0.086 0.000 1.041 137 V CA 2.107 64.332 62.300 -0.126 0.000 1.025 137 V CB -0.677 31.048 31.823 -0.164 0.000 0.656 137 V HN 0.337 nan 8.190 nan 0.000 0.451 138 T N -0.289 114.239 114.554 -0.043 0.000 2.720 138 T HA -0.239 4.111 4.350 0.000 0.000 0.268 138 T C 1.581 176.276 174.700 -0.009 0.000 1.037 138 T CA 1.892 63.983 62.100 -0.015 0.000 1.144 138 T CB -0.424 68.465 68.868 0.034 0.000 0.864 138 T HN 0.438 nan 8.240 nan 0.000 0.444 139 D N 0.507 120.916 120.400 0.015 0.000 2.178 139 D HA -0.008 4.632 4.640 0.000 0.000 0.201 139 D C 1.824 178.116 176.300 -0.014 0.000 0.980 139 D CA 0.354 54.364 54.000 0.017 0.000 0.842 139 D CB -0.274 40.558 40.800 0.054 0.000 0.948 139 D HN 0.176 nan 8.370 nan 0.000 0.472 140 L N 0.431 121.632 121.223 -0.038 0.000 2.209 140 L HA -0.006 4.334 4.340 0.000 0.000 0.207 140 L C 1.848 178.663 176.870 -0.091 0.000 1.094 140 L CA 1.344 56.147 54.840 -0.061 0.000 0.790 140 L CB -0.330 41.683 42.059 -0.076 0.000 0.932 140 L HN -0.033 nan 8.230 nan 0.000 0.447 141 Q N 0.316 120.055 119.800 -0.102 0.000 2.152 141 Q HA -0.164 4.176 4.340 0.000 0.000 0.206 141 Q C -0.553 175.381 176.000 -0.110 0.000 0.985 141 Q CA 2.059 57.786 55.803 -0.127 0.000 0.863 141 Q CB -1.212 27.455 28.738 -0.119 0.000 0.904 141 Q HN 0.510 nan 8.270 nan 0.000 0.422 142 P HA -0.178 nan 4.420 nan 0.000 0.222 142 P C 1.024 178.284 177.300 -0.068 0.000 1.147 142 P CA 1.189 64.251 63.100 -0.065 0.000 0.790 142 P CB 0.096 31.771 31.700 -0.043 0.000 0.780 143 Q N 0.443 120.199 119.800 -0.073 0.000 2.170 143 Q HA -0.113 4.227 4.340 0.000 0.000 0.203 143 Q C 2.193 178.148 176.000 -0.075 0.000 0.976 143 Q CA 1.209 56.974 55.803 -0.064 0.000 0.858 143 Q CB -1.250 27.450 28.738 -0.063 0.000 0.907 143 Q HN 0.204 nan 8.270 nan 0.000 0.433 144 L N -0.120 121.019 121.223 -0.140 0.000 2.081 144 L HA -0.252 4.088 4.340 0.000 0.000 0.212 144 L C 2.361 179.197 176.870 -0.058 0.000 1.080 144 L CA 1.610 56.337 54.840 -0.188 0.000 0.754 144 L CB -0.439 41.437 42.059 -0.304 0.000 0.893 144 L HN 0.182 nan 8.230 nan 0.000 0.433 145 K N -0.356 120.002 120.400 -0.070 0.000 2.002 145 K HA -0.149 4.171 4.320 0.000 0.000 0.209 145 K C 2.047 178.621 176.600 -0.044 0.000 1.048 145 K CA 1.472 57.722 56.287 -0.062 0.000 0.930 145 K CB -0.223 32.239 32.500 -0.063 0.000 0.714 145 K HN 0.081 nan 8.250 nan 0.000 0.438 146 V N 1.521 121.418 119.914 -0.029 0.000 2.237 146 V HA -0.284 3.836 4.120 0.000 0.000 0.245 146 V C 1.982 178.081 176.094 0.009 0.000 1.046 146 V CA 2.279 64.570 62.300 -0.015 0.000 1.007 146 V CB -0.558 31.258 31.823 -0.012 0.000 0.638 146 V HN 0.389 nan 8.190 nan 0.000 0.445 147 D N -0.051 120.376 120.400 0.045 0.000 2.133 147 D HA -0.259 4.381 4.640 0.000 0.000 0.195 147 D C 2.204 178.564 176.300 0.100 0.000 0.997 147 D CA 1.920 55.987 54.000 0.111 0.000 0.840 147 D CB -0.161 40.772 40.800 0.222 0.000 0.947 147 D HN 0.425 nan 8.370 nan 0.000 0.452 148 K N -0.426 120.030 120.400 0.093 0.000 2.057 148 K HA -0.063 4.257 4.320 0.000 0.000 0.206 148 K C 2.046 178.581 176.600 -0.109 0.000 1.050 148 K CA 1.155 57.409 56.287 -0.056 0.000 0.935 148 K CB -0.217 32.250 32.500 -0.054 0.000 0.715 148 K HN 0.129 nan 8.250 nan 0.000 0.439 149 A N 0.966 123.735 122.820 -0.084 0.000 1.908 149 A HA -0.148 4.172 4.320 0.000 0.000 0.218 149 A C 2.262 179.845 177.584 -0.001 0.000 1.181 149 A CA 1.992 53.993 52.037 -0.059 0.000 0.627 149 A CB -0.947 18.023 19.000 -0.050 0.000 0.818 149 A HN 0.321 nan 8.150 nan 0.000 0.445 150 V N -2.485 117.427 119.914 -0.003 0.000 2.379 150 V HA 0.003 4.124 4.120 0.000 0.000 0.245 150 V C 2.536 178.628 176.094 -0.005 0.000 1.044 150 V CA 1.726 64.027 62.300 0.002 0.000 1.036 150 V CB -1.501 30.324 31.823 0.004 0.000 0.664 150 V HN 0.520 nan 8.190 nan 0.000 0.453 151 A N 0.203 123.002 122.820 -0.035 0.000 1.883 151 A HA -0.108 4.212 4.320 0.000 0.000 0.217 151 A C 1.867 179.384 177.584 -0.113 0.000 1.186 151 A CA 2.052 54.016 52.037 -0.120 0.000 0.624 151 A CB -1.070 17.674 19.000 -0.426 0.000 0.822 151 A HN 0.574 nan 8.150 nan 0.000 0.444 152 F N 0.883 120.677 119.950 -0.260 0.000 2.773 152 F HA -0.036 4.491 4.527 0.000 0.000 0.299 152 F C 2.292 178.026 175.800 -0.111 0.000 1.204 152 F CA 0.738 58.631 58.000 -0.179 0.000 1.454 152 F CB -0.346 38.558 39.000 -0.160 0.000 1.117 152 F HN 0.392 nan 8.300 nan 0.000 0.590 153 Q N -0.870 118.944 119.800 0.023 0.000 2.297 153 Q HA -0.013 4.327 4.340 0.000 0.000 0.204 153 Q C 0.510 176.473 176.000 -0.061 0.000 0.962 153 Q CA 0.624 56.422 55.803 -0.007 0.000 0.879 153 Q CB -0.082 28.649 28.738 -0.010 0.000 0.947 153 Q HN 0.176 nan 8.270 nan 0.000 0.462 154 S N 2.000 117.642 115.700 -0.096 0.000 2.452 154 S HA 0.158 4.628 4.470 0.000 0.000 0.284 154 S C -1.963 172.519 174.600 -0.196 0.000 1.171 154 S CA -1.169 56.958 58.200 -0.122 0.000 1.064 154 S CB 1.369 64.507 63.200 -0.103 0.000 0.967 154 S HN 0.010 nan 8.310 nan 0.000 0.484 155 P HA -0.183 nan 4.420 nan 0.000 0.218 155 P C 1.713 178.834 177.300 -0.298 0.000 1.148 155 P CA 0.700 63.579 63.100 -0.368 0.000 0.822 155 P CB 0.153 31.401 31.700 -0.755 0.000 0.784 156 Q N 0.123 119.804 119.800 -0.199 0.000 2.047 156 Q HA -0.246 4.094 4.340 0.000 0.000 0.211 156 Q C 2.018 177.961 176.000 -0.096 0.000 1.005 156 Q CA 2.335 58.115 55.803 -0.038 0.000 0.866 156 Q CB -1.085 27.610 28.738 -0.073 0.000 0.938 156 Q HN 0.063 nan 8.270 nan 0.000 0.414 157 V N 0.600 120.387 119.914 -0.211 0.000 2.324 157 V HA -0.232 3.888 4.120 0.000 0.000 0.250 157 V C 2.192 178.019 176.094 -0.445 0.000 1.060 157 V CA 2.573 64.679 62.300 -0.324 0.000 1.042 157 V CB -1.011 30.509 31.823 -0.506 0.000 0.650 157 V HN 0.669 nan 8.190 nan 0.000 0.450 158 G N -0.533 107.957 108.800 -0.516 0.000 2.421 158 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 158 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 158 G C 1.713 176.557 174.900 -0.093 0.000 1.171 158 G CA 1.539 46.426 45.100 -0.355 0.000 0.775 158 G HN 0.757 nan 8.290 nan 0.000 0.543 159 V N -0.801 119.087 119.914 -0.042 0.000 2.548 159 V HA 0.054 4.174 4.120 0.000 0.000 0.249 159 V C 2.660 178.785 176.094 0.052 0.000 1.055 159 V CA 1.195 63.508 62.300 0.022 0.000 1.065 159 V CB -0.540 31.317 31.823 0.057 0.000 0.681 159 V HN 0.307 nan 8.190 nan 0.000 0.462 160 L N -0.327 120.934 121.223 0.064 0.000 2.141 160 L HA -0.063 4.278 4.340 0.000 0.000 0.209 160 L C 3.070 180.022 176.870 0.137 0.000 1.094 160 L CA 1.643 56.556 54.840 0.121 0.000 0.763 160 L CB -0.693 41.430 42.059 0.106 0.000 0.908 160 L HN 0.360 nan 8.230 nan 0.000 0.437 161 E N 0.358 120.582 120.200 0.041 0.000 2.031 161 E HA -0.179 4.171 4.350 0.000 0.000 0.193 161 E C 1.905 178.587 176.600 0.137 0.000 0.994 161 E CA 1.038 57.478 56.400 0.066 0.000 0.800 161 E CB -0.302 29.463 29.700 0.108 0.000 0.752 161 E HN 0.496 nan 8.360 nan 0.000 0.447 162 N N 0.991 119.761 118.700 0.117 0.000 2.244 162 N HA -0.132 4.608 4.740 0.000 0.000 0.183 162 N C 1.961 177.538 175.510 0.111 0.000 1.016 162 N CA 0.394 53.512 53.050 0.112 0.000 0.866 162 N CB -0.304 38.224 38.487 0.068 0.000 0.980 162 N HN 0.077 nan 8.380 nan 0.000 0.430 163 L N 1.185 122.478 121.223 0.117 0.000 1.976 163 L HA -0.158 4.182 4.340 0.000 0.000 0.209 163 L C 1.813 178.777 176.870 0.157 0.000 1.071 163 L CA 1.928 56.814 54.840 0.077 0.000 0.746 163 L CB -0.922 41.166 42.059 0.048 0.000 0.890 163 L HN 0.153 nan 8.230 nan 0.000 0.432 164 H N -0.629 118.518 119.070 0.129 0.000 2.457 164 H HA -0.017 4.539 4.556 0.000 0.000 0.297 164 H C 2.065 177.533 175.328 0.234 0.000 1.092 164 H CA 1.202 57.385 56.048 0.226 0.000 1.309 164 H CB -0.489 29.361 29.762 0.147 0.000 1.382 164 H HN 0.506 nan 8.280 nan 0.000 0.535 165 A N 0.067 123.064 122.820 0.295 0.000 2.067 165 A HA 0.179 4.499 4.320 0.000 0.000 0.217 165 A C 2.343 180.141 177.584 0.356 0.000 1.156 165 A CA 1.121 53.324 52.037 0.277 0.000 0.683 165 A CB -0.386 18.748 19.000 0.224 0.000 0.808 165 A HN 0.442 nan 8.150 nan 0.000 0.455 166 A N -0.788 122.147 122.820 0.191 0.000 2.063 166 A HA 0.515 4.835 4.320 0.000 0.000 0.211 166 A C 2.270 179.740 177.584 -0.190 0.000 1.177 166 A CA 1.147 53.163 52.037 -0.035 0.000 0.759 166 A CB -0.523 18.342 19.000 -0.224 0.000 0.857 166 A HN 0.781 nan 8.150 nan 0.000 0.468 167 A N -1.238 121.481 122.820 -0.169 0.000 1.929 167 A HA 0.328 4.648 4.320 0.000 0.000 0.216 167 A C 0.727 177.833 177.584 -0.797 0.000 1.176 167 A CA 0.743 52.421 52.037 -0.597 0.000 0.628 167 A CB -0.267 18.473 19.000 -0.433 0.000 0.816 167 A HN 0.466 nan 8.150 nan 0.000 0.444 168 Y N -2.091 118.176 120.300 -0.055 0.000 2.630 168 Y HA 0.519 5.069 4.550 0.000 0.000 0.337 168 Y C 0.980 176.944 175.900 0.107 0.000 1.051 168 Y CA -0.948 57.160 58.100 0.014 0.000 1.121 168 Y CB 1.563 40.027 38.460 0.007 0.000 1.299 168 Y HN -0.123 nan 8.280 nan 0.000 0.498 169 K N -0.282 120.238 120.400 0.201 0.000 2.367 169 K HA 0.202 4.522 4.320 0.000 0.000 0.195 169 K C -0.233 176.384 176.600 0.029 0.000 1.060 169 K CA 0.697 56.991 56.287 0.013 0.000 1.022 169 K CB 0.718 33.179 32.500 -0.065 0.000 0.894 169 K HN 0.843 nan 8.250 nan 0.000 0.540 170 T N -4.414 110.196 114.554 0.094 0.000 2.671 170 T HA 0.631 4.981 4.350 0.000 0.000 0.300 170 T C 0.687 175.383 174.700 -0.006 0.000 1.238 170 T CA -0.402 61.719 62.100 0.036 0.000 1.020 170 T CB 1.557 70.435 68.868 0.017 0.000 1.503 170 T HN -0.022 nan 8.240 nan 0.000 0.497 171 A N 0.607 123.394 122.820 -0.054 0.000 4.404 171 A HA -0.263 4.057 4.320 0.000 0.000 0.367 171 A C 1.828 179.298 177.584 -0.191 0.000 1.591 171 A CA 2.485 54.442 52.037 -0.133 0.000 0.807 171 A CB -2.286 16.604 19.000 -0.184 0.000 1.524 171 A HN 1.153 nan 8.150 nan 0.000 0.540 172 L N -0.329 120.679 121.223 -0.359 0.000 2.362 172 L HA -0.000 4.340 4.340 0.000 0.000 0.219 172 L C 2.909 179.628 176.870 -0.251 0.000 1.134 172 L CA 1.035 55.564 54.840 -0.519 0.000 0.807 172 L CB -0.534 40.824 42.059 -1.169 0.000 0.927 172 L HN 0.758 nan 8.230 nan 0.000 0.447 173 A N -0.594 122.177 122.820 -0.083 0.000 2.014 173 A HA -0.073 4.247 4.320 0.000 0.000 0.218 173 A C 0.941 178.574 177.584 0.081 0.000 1.163 173 A CA 0.434 52.541 52.037 0.116 0.000 0.652 173 A CB -0.439 18.659 19.000 0.164 0.000 0.808 173 A HN 0.364 nan 8.150 nan 0.000 0.449 174 N N 1.383 120.093 118.700 0.017 0.000 2.412 174 N HA 0.148 4.888 4.740 0.000 0.000 0.254 174 N C -2.594 172.923 175.510 0.012 0.000 1.232 174 N CA -1.054 52.009 53.050 0.022 0.000 0.880 174 N CB 0.166 38.657 38.487 0.007 0.000 1.076 174 N HN 0.320 nan 8.380 nan 0.000 0.458 175 P HA -0.003 nan 4.420 nan 0.000 0.271 175 P C 0.725 178.014 177.300 -0.018 0.000 1.218 175 P CA -0.429 62.697 63.100 0.043 0.000 0.780 175 P CB 0.952 32.718 31.700 0.110 0.000 0.901 176 L N 2.300 123.484 121.223 -0.065 0.000 2.395 176 L HA 0.123 4.463 4.340 0.000 0.000 0.218 176 L C 0.201 176.783 176.870 -0.481 0.000 1.130 176 L CA 0.979 55.666 54.840 -0.255 0.000 0.826 176 L CB -0.817 41.049 42.059 -0.322 0.000 0.941 176 L HN 0.267 nan 8.230 nan 0.000 0.451 177 Y N -1.750 118.510 120.300 -0.067 0.000 2.364 177 Y HA 0.293 4.843 4.550 0.000 0.000 0.340 177 Y C 0.415 176.379 175.900 0.106 0.000 0.975 177 Y CA -1.043 57.003 58.100 -0.090 0.000 1.089 177 Y CB 0.980 39.467 38.460 0.044 0.000 1.192 177 Y HN -0.192 nan 8.280 nan 0.000 0.454 178 C N 7.975 127.556 119.300 0.469 0.000 2.419 178 C HA 0.068 4.528 4.460 0.000 0.000 0.398 178 C C -1.728 173.281 174.990 0.032 0.000 1.498 178 C CA -1.384 57.727 59.018 0.156 0.000 1.494 178 C CB -0.873 26.882 27.740 0.024 0.000 2.485 178 C HN 0.519 nan 8.230 nan 0.000 0.608 179 P HA 0.088 nan 4.420 nan 0.000 0.268 179 P C 0.373 177.571 177.300 -0.169 0.000 1.208 179 P CA 0.348 63.388 63.100 -0.099 0.000 0.777 179 P CB 0.604 32.225 31.700 -0.133 0.000 0.875 180 D N 1.092 121.440 120.400 -0.086 0.000 2.104 180 D HA -0.198 4.442 4.640 0.000 0.000 0.194 180 D C 1.793 178.065 176.300 -0.048 0.000 0.994 180 D CA 1.778 55.737 54.000 -0.068 0.000 0.830 180 D CB -1.189 39.592 40.800 -0.031 0.000 0.959 180 D HN 0.610 nan 8.370 nan 0.000 0.452 181 Y N 0.372 120.655 120.300 -0.029 0.000 2.483 181 Y HA 0.017 4.567 4.550 0.000 0.000 0.291 181 Y C 1.714 177.597 175.900 -0.027 0.000 1.143 181 Y CA 0.856 58.941 58.100 -0.025 0.000 1.289 181 Y CB -0.329 38.121 38.460 -0.017 0.000 0.983 181 Y HN -0.167 nan 8.280 nan 0.000 0.556 182 R N 0.340 120.529 120.500 -0.518 0.000 2.334 182 R HA 0.219 4.560 4.340 0.000 0.000 0.212 182 R C -0.060 176.108 176.300 -0.220 0.000 0.897 182 R CA -0.253 55.603 56.100 -0.405 0.000 1.056 182 R CB 0.368 30.314 30.300 -0.591 0.000 1.046 182 R HN 0.212 nan 8.270 nan 0.000 0.513 183 I N 1.399 121.863 120.570 -0.177 0.000 2.662 183 I HA -0.044 4.126 4.170 0.000 0.000 0.285 183 I C 1.376 177.431 176.117 -0.103 0.000 1.161 183 I CA 1.330 62.545 61.300 -0.141 0.000 1.415 183 I CB 0.121 38.053 38.000 -0.113 0.000 1.385 183 I HN 0.538 nan 8.210 nan 0.000 0.552 184 G N 6.155 114.891 108.800 -0.108 0.000 2.234 184 G HA2 -0.284 3.676 3.960 0.000 0.000 0.235 184 G HA3 -0.284 3.676 3.960 0.000 0.000 0.235 184 G C 1.055 175.915 174.900 -0.067 0.000 0.997 184 G CA 0.062 45.116 45.100 -0.077 0.000 0.623 184 G HN 0.582 nan 8.290 nan 0.000 0.514 185 K N -0.115 120.239 120.400 -0.077 0.000 2.352 185 K HA 0.390 4.710 4.320 0.000 0.000 0.194 185 K C 1.130 177.685 176.600 -0.075 0.000 1.038 185 K CA -0.156 56.097 56.287 -0.056 0.000 1.023 185 K CB 0.538 33.020 32.500 -0.029 0.000 0.840 185 K HN 0.470 nan 8.250 nan 0.000 0.519 186 I N 2.611 123.111 120.570 -0.117 0.000 2.752 186 I HA -0.085 4.085 4.170 0.000 0.000 0.287 186 I C 0.896 176.936 176.117 -0.130 0.000 1.188 186 I CA 0.274 61.491 61.300 -0.138 0.000 1.427 186 I CB 0.595 38.477 38.000 -0.196 0.000 1.365 186 I HN 0.151 nan 8.210 nan 0.000 0.585 187 T N 0.478 114.958 114.554 -0.124 0.000 2.940 187 T HA 0.286 4.636 4.350 0.000 0.000 0.288 187 T C 0.779 175.385 174.700 -0.157 0.000 1.045 187 T CA -0.788 61.246 62.100 -0.110 0.000 1.018 187 T CB 1.720 70.551 68.868 -0.062 0.000 1.151 187 T HN 0.470 nan 8.240 nan 0.000 0.529 188 S N -0.012 115.619 115.700 -0.115 0.000 2.402 188 S HA -0.076 4.394 4.470 0.000 0.000 0.229 188 S C 1.841 176.431 174.600 -0.016 0.000 1.021 188 S CA 1.285 59.431 58.200 -0.089 0.000 0.974 188 S CB -0.531 62.683 63.200 0.022 0.000 0.800 188 S HN 0.883 nan 8.310 nan 0.000 0.484 189 E N 1.897 122.059 120.200 -0.064 0.000 2.038 189 E HA -0.178 4.172 4.350 0.000 0.000 0.195 189 E C 2.120 178.523 176.600 -0.329 0.000 1.000 189 E CA 1.544 57.809 56.400 -0.225 0.000 0.803 189 E CB -0.294 29.306 29.700 -0.166 0.000 0.750 189 E HN 0.535 nan 8.360 nan 0.000 0.448 190 Q N -0.346 119.363 119.800 -0.152 0.000 2.135 190 Q HA -0.144 4.197 4.340 0.000 0.000 0.204 190 Q C 2.399 178.356 176.000 -0.073 0.000 0.981 190 Q CA 1.395 57.164 55.803 -0.057 0.000 0.856 190 Q CB -0.154 28.551 28.738 -0.055 0.000 0.902 190 Q HN 0.347 nan 8.270 nan 0.000 0.425 191 L N -0.808 120.269 121.223 -0.245 0.000 2.056 191 L HA -0.193 4.147 4.340 0.000 0.000 0.207 191 L C 2.135 178.952 176.870 -0.088 0.000 1.078 191 L CA 1.283 55.853 54.840 -0.450 0.000 0.749 191 L CB -0.415 40.887 42.059 -1.261 0.000 0.901 191 L HN 0.291 nan 8.230 nan 0.000 0.433 192 H N -1.451 117.674 119.070 0.092 0.000 2.293 192 H HA -0.151 4.405 4.556 0.000 0.000 0.300 192 H C 2.408 177.819 175.328 0.139 0.000 1.082 192 H CA 1.737 57.889 56.048 0.173 0.000 1.308 192 H CB 0.083 29.859 29.762 0.023 0.000 1.375 192 H HN 0.264 nan 8.280 nan 0.000 0.495 193 H N -0.861 118.342 119.070 0.221 0.000 2.387 193 H HA -0.153 4.403 4.556 0.000 0.000 0.299 193 H C 2.062 177.455 175.328 0.108 0.000 1.099 193 H CA 1.306 57.433 56.048 0.133 0.000 1.315 193 H CB -0.737 29.090 29.762 0.108 0.000 1.380 193 H HN 0.333 nan 8.280 nan 0.000 0.513 194 F N 0.780 120.787 119.950 0.095 0.000 2.113 194 F HA -0.173 4.354 4.527 0.000 0.000 0.297 194 F C 2.390 178.152 175.800 -0.064 0.000 1.103 194 F CA 0.846 58.854 58.000 0.013 0.000 1.248 194 F CB -0.400 38.569 39.000 -0.052 0.000 0.999 194 F HN -0.118 nan 8.300 nan 0.000 0.475 195 V N 0.393 120.312 119.914 0.007 0.000 2.343 195 V HA -0.336 3.784 4.120 0.000 0.000 0.247 195 V C 2.210 178.244 176.094 -0.099 0.000 1.051 195 V CA 2.298 64.399 62.300 -0.333 0.000 1.036 195 V CB -0.815 30.834 31.823 -0.290 0.000 0.654 195 V HN 0.412 nan 8.190 nan 0.000 0.451 196 Q N 0.206 120.022 119.800 0.027 0.000 2.079 196 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 196 Q C 1.619 177.631 176.000 0.019 0.000 0.974 196 Q CA 1.511 57.348 55.803 0.057 0.000 0.840 196 Q CB -0.243 28.564 28.738 0.115 0.000 0.898 196 Q HN 0.610 nan 8.270 nan 0.000 0.430 197 N N 0.029 118.715 118.700 -0.023 0.000 2.383 197 N HA 0.040 4.780 4.740 0.000 0.000 0.192 197 N C 0.302 175.730 175.510 -0.136 0.000 1.141 197 N CA 0.368 53.379 53.050 -0.065 0.000 0.851 197 N CB 0.374 38.823 38.487 -0.063 0.000 0.976 197 N HN 0.285 nan 8.380 nan 0.000 0.465 198 N N -0.633 117.989 118.700 -0.131 0.000 2.160 198 N HA 0.073 4.813 4.740 0.000 0.000 0.242 198 N C -0.622 174.961 175.510 0.123 0.000 1.204 198 N CA -0.020 52.942 53.050 -0.147 0.000 0.813 198 N CB 0.372 38.574 38.487 -0.475 0.000 1.384 198 N HN -0.025 nan 8.380 nan 0.000 0.476 199 F N 3.309 123.178 119.950 -0.135 0.000 2.640 199 F HA 0.222 4.749 4.527 0.000 0.000 0.354 199 F C 0.940 176.706 175.800 -0.058 0.000 1.213 199 F CA -0.619 57.334 58.000 -0.078 0.000 1.314 199 F CB -0.722 38.248 39.000 -0.049 0.000 1.679 199 F HN -0.188 nan 8.300 nan 0.000 0.622 200 T N -3.362 111.233 114.554 0.069 0.000 2.902 200 T HA 0.270 4.620 4.350 0.000 0.000 0.283 200 T C 1.331 176.036 174.700 0.008 0.000 1.009 200 T CA -0.176 61.944 62.100 0.034 0.000 1.051 200 T CB 1.702 70.580 68.868 0.016 0.000 0.999 200 T HN 0.296 nan 8.240 nan 0.000 0.474 201 S N 1.809 117.517 115.700 0.012 0.000 2.420 201 S HA -0.158 4.312 4.470 0.000 0.000 0.237 201 S C 2.041 176.643 174.600 0.003 0.000 1.023 201 S CA 0.799 59.002 58.200 0.006 0.000 0.991 201 S CB -0.942 62.264 63.200 0.010 0.000 0.792 201 S HN 1.105 nan 8.310 nan 0.000 0.488 202 A N 0.851 123.674 122.820 0.004 0.000 2.251 202 A HA 0.346 4.666 4.320 0.000 0.000 0.209 202 A C 2.062 179.649 177.584 0.005 0.000 1.187 202 A CA 0.013 52.054 52.037 0.007 0.000 0.823 202 A CB -0.138 18.869 19.000 0.012 0.000 0.846 202 A HN 0.585 nan 8.150 nan 0.000 0.486 203 R N -1.657 118.837 120.500 -0.011 0.000 2.476 203 R HA 0.397 4.737 4.340 0.000 0.000 0.276 203 R C -0.092 176.183 176.300 -0.041 0.000 0.941 203 R CA -0.035 56.050 56.100 -0.024 0.000 1.088 203 R CB 0.377 30.644 30.300 -0.054 0.000 1.216 203 R HN 0.411 nan 8.270 nan 0.000 0.533 204 M N 0.043 119.620 119.600 -0.037 0.000 2.706 204 M HA 0.590 5.070 4.480 0.000 0.000 0.304 204 M C -0.827 175.480 176.300 0.012 0.000 1.217 204 M CA -0.795 54.481 55.300 -0.039 0.000 0.922 204 M CB 2.248 34.807 32.600 -0.069 0.000 1.637 204 M HN -0.041 nan 8.290 nan 0.000 0.492 205 A N 1.902 124.753 122.820 0.052 0.000 2.465 205 A HA 0.631 4.951 4.320 0.000 0.000 0.292 205 A C -1.871 175.788 177.584 0.125 0.000 1.041 205 A CA -0.602 51.476 52.037 0.069 0.000 0.718 205 A CB 1.141 20.168 19.000 0.045 0.000 1.266 205 A HN 0.717 nan 8.150 nan 0.000 0.403 206 L N 4.008 125.275 121.223 0.075 0.000 2.315 206 L HA 0.587 4.927 4.340 0.000 0.000 0.278 206 L C -0.830 176.087 176.870 0.079 0.000 1.088 206 L CA -0.068 54.823 54.840 0.085 0.000 0.899 206 L CB 0.643 42.721 42.059 0.031 0.000 1.277 206 L HN 0.442 nan 8.230 nan 0.000 0.431 207 V N 3.600 123.611 119.914 0.161 0.000 2.617 207 V HA 0.924 5.044 4.120 0.000 0.000 0.298 207 V C 0.677 176.844 176.094 0.122 0.000 1.048 207 V CA -0.167 62.191 62.300 0.097 0.000 0.964 207 V CB 1.374 33.197 31.823 -0.001 0.000 1.004 207 V HN 0.830 nan 8.190 nan 0.000 0.466 208 G N 3.076 111.911 108.800 0.059 0.000 2.718 208 G HA2 0.758 4.718 3.960 0.000 0.000 0.295 208 G HA3 0.758 4.718 3.960 0.000 0.000 0.295 208 G C -1.627 173.283 174.900 0.017 0.000 1.421 208 G CA -0.546 44.582 45.100 0.047 0.000 0.902 208 G HN 0.554 nan 8.290 nan 0.000 0.501 209 I N 0.214 120.792 120.570 0.013 0.000 2.689 209 I HA 0.575 4.745 4.170 0.000 0.000 0.299 209 I C 1.018 177.119 176.117 -0.026 0.000 1.059 209 I CA -0.202 61.090 61.300 -0.014 0.000 1.055 209 I CB 2.306 40.304 38.000 -0.003 0.000 1.243 209 I HN 1.112 nan 8.210 nan 0.000 0.425 210 G N 3.739 112.502 108.800 -0.061 0.000 2.147 210 G HA2 -0.155 3.805 3.960 0.000 0.000 0.244 210 G HA3 -0.155 3.805 3.960 0.000 0.000 0.244 210 G C -0.201 174.660 174.900 -0.064 0.000 1.005 210 G CA 0.281 45.341 45.100 -0.066 0.000 0.713 210 G HN 0.841 nan 8.290 nan 0.000 0.515 211 V N -4.052 115.819 119.914 -0.072 0.000 3.141 211 V HA 0.890 5.010 4.120 0.000 0.000 0.312 211 V C -0.003 176.050 176.094 -0.067 0.000 1.157 211 V CA -1.315 60.952 62.300 -0.055 0.000 1.041 211 V CB 2.099 33.902 31.823 -0.034 0.000 1.071 211 V HN 0.381 nan 8.190 nan 0.000 0.441 212 K N -0.048 120.327 120.400 -0.042 0.000 2.213 212 K HA 0.348 4.668 4.320 0.000 0.000 0.270 212 K C 0.832 177.442 176.600 0.017 0.000 1.002 212 K CA -0.512 55.764 56.287 -0.018 0.000 0.868 212 K CB 0.999 33.496 32.500 -0.005 0.000 1.093 212 K HN 0.962 nan 8.250 nan 0.000 0.454 213 H N 2.177 121.217 119.070 -0.050 0.000 2.297 213 H HA -0.261 4.295 4.556 0.000 0.000 0.289 213 H C 1.750 177.068 175.328 -0.018 0.000 1.105 213 H CA 3.140 59.167 56.048 -0.035 0.000 1.219 213 H CB 0.179 29.918 29.762 -0.039 0.000 1.351 213 H HN 0.772 nan 8.280 nan 0.000 0.481 214 S N -0.346 115.399 115.700 0.075 0.000 2.374 214 S HA -0.221 4.249 4.470 0.000 0.000 0.227 214 S C 1.862 176.449 174.600 -0.021 0.000 1.037 214 S CA 1.567 59.784 58.200 0.028 0.000 1.024 214 S CB -0.211 63.016 63.200 0.045 0.000 0.861 214 S HN 0.505 nan 8.310 nan 0.000 0.456 215 D N 1.375 121.761 120.400 -0.023 0.000 2.077 215 D HA -0.006 4.634 4.640 0.000 0.000 0.196 215 D C 2.017 178.286 176.300 -0.053 0.000 0.986 215 D CA 1.125 55.110 54.000 -0.026 0.000 0.829 215 D CB -0.453 40.334 40.800 -0.021 0.000 0.983 215 D HN 0.317 nan 8.370 nan 0.000 0.453 216 L N 1.765 122.934 121.223 -0.089 0.000 2.012 216 L HA -0.178 4.162 4.340 0.000 0.000 0.210 216 L C 2.261 179.050 176.870 -0.134 0.000 1.073 216 L CA 1.803 56.578 54.840 -0.109 0.000 0.748 216 L CB -0.512 41.468 42.059 -0.132 0.000 0.891 216 L HN -0.107 nan 8.230 nan 0.000 0.431 217 K N -0.983 119.278 120.400 -0.232 0.000 2.074 217 K HA -0.297 4.023 4.320 0.000 0.000 0.209 217 K C 2.230 178.789 176.600 -0.068 0.000 1.048 217 K CA 2.064 58.228 56.287 -0.206 0.000 0.926 217 K CB -0.223 32.127 32.500 -0.250 0.000 0.713 217 K HN 0.558 nan 8.250 nan 0.000 0.444 218 Q N 0.274 120.054 119.800 -0.035 0.000 2.050 218 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 218 Q C 1.954 178.002 176.000 0.079 0.000 0.980 218 Q CA 2.004 57.819 55.803 0.021 0.000 0.840 218 Q CB 0.034 28.790 28.738 0.030 0.000 0.898 218 Q HN 0.221 nan 8.270 nan 0.000 0.424 219 V N 1.416 121.376 119.914 0.077 0.000 2.252 219 V HA -0.355 3.765 4.120 0.000 0.000 0.249 219 V C 2.405 178.624 176.094 0.208 0.000 1.056 219 V CA 1.918 64.309 62.300 0.152 0.000 1.022 219 V CB -1.545 30.270 31.823 -0.013 0.000 0.641 219 V HN 0.567 nan 8.190 nan 0.000 0.445 220 A N 1.269 124.138 122.820 0.081 0.000 1.848 220 A HA -0.341 3.979 4.320 0.000 0.000 0.217 220 A C 2.223 179.852 177.584 0.075 0.000 1.220 220 A CA 2.556 54.632 52.037 0.065 0.000 0.645 220 A CB -0.981 18.024 19.000 0.010 0.000 0.842 220 A HN 0.783 nan 8.150 nan 0.000 0.451 221 E N -0.378 119.845 120.200 0.039 0.000 2.233 221 E HA -0.306 4.044 4.350 0.000 0.000 0.199 221 E C 1.875 178.470 176.600 -0.008 0.000 1.004 221 E CA 1.610 58.018 56.400 0.014 0.000 0.819 221 E CB -0.420 29.282 29.700 0.003 0.000 0.738 221 E HN 0.839 nan 8.360 nan 0.000 0.478 222 Q N -0.863 118.947 119.800 0.016 0.000 2.250 222 Q HA 0.059 4.399 4.340 0.000 0.000 0.200 222 Q C 1.258 177.035 176.000 -0.372 0.000 0.941 222 Q CA 0.878 56.587 55.803 -0.157 0.000 0.872 222 Q CB 0.185 28.843 28.738 -0.134 0.000 0.965 222 Q HN 0.323 nan 8.270 nan 0.000 0.480 223 F N -0.029 119.906 119.950 -0.024 0.000 2.537 223 F HA 0.192 4.719 4.527 0.000 0.000 0.277 223 F C 0.685 176.473 175.800 -0.021 0.000 1.013 223 F CA -0.384 57.602 58.000 -0.024 0.000 1.332 223 F CB 0.173 39.156 39.000 -0.029 0.000 1.108 223 F HN -0.155 nan 8.300 nan 0.000 0.679 224 L N 2.835 124.161 121.223 0.171 0.000 2.660 224 L HA -0.065 4.275 4.340 0.000 0.000 0.272 224 L C 0.507 177.405 176.870 0.047 0.000 1.194 224 L CA 0.039 54.930 54.840 0.086 0.000 0.945 224 L CB -0.013 42.080 42.059 0.057 0.000 1.212 224 L HN 0.320 nan 8.230 nan 0.000 0.490 225 N N 3.788 122.511 118.700 0.038 0.000 2.784 225 N HA 0.129 4.869 4.740 0.000 0.000 0.227 225 N C 0.614 176.136 175.510 0.020 0.000 1.109 225 N CA -0.486 52.575 53.050 0.018 0.000 1.184 225 N CB -0.003 38.490 38.487 0.011 0.000 1.554 225 N HN 0.491 nan 8.380 nan 0.000 0.589 226 I N 3.579 124.164 120.570 0.025 0.000 2.730 226 I HA -0.282 3.888 4.170 0.000 0.000 0.128 226 I C 0.057 176.191 176.117 0.028 0.000 0.882 226 I CA 0.086 61.405 61.300 0.031 0.000 2.783 226 I CB 0.142 38.173 38.000 0.052 0.000 0.550 226 I HN 0.211 nan 8.210 nan 0.000 0.352 227 R N 4.984 125.495 120.500 0.019 0.000 2.651 227 R HA -0.078 4.262 4.340 0.000 0.000 0.269 227 R C 0.944 177.254 176.300 0.016 0.000 0.979 227 R CA 0.856 56.964 56.100 0.014 0.000 1.096 227 R CB -0.069 30.237 30.300 0.010 0.000 0.927 227 R HN 0.836 nan 8.270 nan 0.000 0.430 228 S N -0.122 115.585 115.700 0.012 0.000 2.632 228 S HA 0.577 5.047 4.470 0.000 0.000 0.254 228 S C 0.725 175.331 174.600 0.011 0.000 1.291 228 S CA -0.015 58.192 58.200 0.011 0.000 0.974 228 S CB 0.503 63.709 63.200 0.009 0.000 1.016 228 S HN 1.023 nan 8.310 nan 0.000 0.579 229 G N -1.375 107.432 108.800 0.011 0.000 2.479 229 G HA2 0.437 4.397 3.960 0.000 0.000 0.686 229 G HA3 0.437 4.397 3.960 0.000 0.000 0.686 229 G C 0.018 174.926 174.900 0.013 0.000 1.295 229 G CA -0.193 44.914 45.100 0.012 0.000 0.922 229 G HN 1.605 nan 8.290 nan 0.000 0.582 230 A N -0.230 122.600 122.820 0.017 0.000 2.430 230 A HA 0.742 5.062 4.320 0.000 0.000 0.243 230 A C 2.132 179.727 177.584 0.019 0.000 1.254 230 A CA 1.536 53.587 52.037 0.023 0.000 0.914 230 A CB -0.643 18.380 19.000 0.038 0.000 0.998 230 A HN 2.913 nan 8.150 nan 0.000 0.515 231 G N -0.109 108.696 108.800 0.009 0.000 2.566 231 G HA2 -0.261 3.699 3.960 0.000 0.000 0.308 231 G HA3 -0.261 3.699 3.960 0.000 0.000 0.308 231 G C 0.242 175.151 174.900 0.016 0.000 1.317 231 G CA 0.153 45.253 45.100 0.000 0.000 0.930 231 G HN 0.731 nan 8.290 nan 0.000 0.547 232 T N 1.329 115.891 114.554 0.012 0.000 2.867 232 T HA 0.440 4.790 4.350 0.000 0.000 0.297 232 T C 0.774 175.538 174.700 0.106 0.000 0.989 232 T CA 0.692 62.819 62.100 0.044 0.000 1.159 232 T CB 0.543 69.434 68.868 0.039 0.000 0.928 232 T HN 0.770 nan 8.240 nan 0.000 0.538 233 S N 2.501 118.259 115.700 0.097 0.000 2.586 233 S HA 0.384 4.855 4.470 0.000 0.000 0.274 233 S C 0.556 175.205 174.600 0.082 0.000 1.281 233 S CA -0.804 57.469 58.200 0.122 0.000 1.035 233 S CB 1.371 64.614 63.200 0.071 0.000 0.962 233 S HN 0.749 nan 8.310 nan 0.000 0.512 234 S N 1.469 117.168 115.700 -0.002 0.000 2.592 234 S HA 0.551 5.021 4.470 0.000 0.000 0.271 234 S C 0.336 174.864 174.600 -0.120 0.000 1.326 234 S CA -0.649 57.420 58.200 -0.218 0.000 1.024 234 S CB 0.305 63.063 63.200 -0.737 0.000 0.921 234 S HN 0.870 nan 8.310 nan 0.000 0.527 235 A N 3.601 126.359 122.820 -0.104 0.000 2.386 235 A HA 0.385 4.705 4.320 0.000 0.000 0.248 235 A C 0.164 177.715 177.584 -0.056 0.000 1.082 235 A CA -0.367 51.640 52.037 -0.051 0.000 0.789 235 A CB 0.040 19.022 19.000 -0.031 0.000 1.025 235 A HN 0.892 nan 8.150 nan 0.000 0.490 236 K N 0.707 121.099 120.400 -0.013 0.000 2.355 236 K HA 0.376 4.696 4.320 0.000 0.000 0.270 236 K C 0.166 176.787 176.600 0.035 0.000 1.003 236 K CA 0.285 56.578 56.287 0.011 0.000 0.957 236 K CB 0.635 33.157 32.500 0.036 0.000 0.939 236 K HN 0.708 nan 8.250 nan 0.000 0.482 237 A N 2.512 125.372 122.820 0.066 0.000 2.347 237 A HA 0.150 4.470 4.320 0.000 0.000 0.287 237 A C -0.272 177.468 177.584 0.260 0.000 1.199 237 A CA -0.215 51.915 52.037 0.155 0.000 0.851 237 A CB -0.016 19.078 19.000 0.157 0.000 1.118 237 A HN 0.589 nan 8.150 nan 0.000 0.525 238 T N 3.043 117.748 114.554 0.250 0.000 2.767 238 T HA 0.328 4.679 4.350 0.000 0.000 0.284 238 T C -0.425 174.413 174.700 0.230 0.000 0.973 238 T CA 0.146 62.372 62.100 0.211 0.000 0.996 238 T CB 0.255 69.201 68.868 0.129 0.000 0.927 238 T HN 0.476 nan 8.240 nan 0.000 0.456 239 Y N 2.428 122.761 120.300 0.055 0.000 2.359 239 Y HA 0.255 4.805 4.550 0.000 0.000 0.330 239 Y C 0.267 176.218 175.900 0.086 0.000 1.143 239 Y CA -0.166 57.891 58.100 -0.071 0.000 1.318 239 Y CB 0.592 38.987 38.460 -0.109 0.000 1.234 239 Y HN 0.858 nan 8.280 nan 0.000 0.522 240 W N 4.151 125.159 121.300 -0.487 0.000 2.952 240 W HA 0.251 4.911 4.660 0.000 0.000 0.251 240 W C 1.116 177.522 176.519 -0.188 0.000 1.144 240 W CA 0.816 58.029 57.345 -0.221 0.000 1.551 240 W CB -0.191 29.157 29.460 -0.187 0.000 0.978 240 W HN 0.794 nan 8.180 nan 0.000 0.648 241 G N 1.866 110.276 108.800 -0.649 0.000 2.298 241 G HA2 -0.049 3.911 3.960 0.000 0.000 0.287 241 G HA3 -0.049 3.911 3.960 0.000 0.000 0.287 241 G C 0.432 174.866 174.900 -0.777 0.000 1.075 241 G CA 0.258 45.105 45.100 -0.422 0.000 0.960 241 G HN 0.693 nan 8.290 nan 0.000 0.502 242 G N -1.045 106.970 108.800 -1.309 0.000 2.525 242 G HA2 0.664 4.624 3.960 0.000 0.000 0.287 242 G HA3 0.664 4.624 3.960 0.000 0.000 0.287 242 G C -0.156 174.280 174.900 -0.772 0.000 1.350 242 G CA 0.176 44.261 45.100 -1.693 0.000 1.039 242 G HN 0.805 nan 8.290 nan 0.000 0.513 243 E N -0.856 119.006 120.200 -0.563 0.000 2.317 243 E HA 0.396 4.746 4.350 0.000 0.000 0.270 243 E C -1.343 175.167 176.600 -0.150 0.000 0.899 243 E CA -0.511 55.725 56.400 -0.273 0.000 0.814 243 E CB 1.245 30.841 29.700 -0.174 0.000 1.296 243 E HN 0.334 nan 8.360 nan 0.000 0.404 244 I N 4.333 124.836 120.570 -0.111 0.000 2.378 244 I HA 0.471 4.641 4.170 0.000 0.000 0.291 244 I C -0.286 175.794 176.117 -0.063 0.000 0.992 244 I CA -0.786 60.492 61.300 -0.037 0.000 1.154 244 I CB 1.641 39.650 38.000 0.015 0.000 1.315 244 I HN 0.366 nan 8.210 nan 0.000 0.448 245 R N 4.802 125.270 120.500 -0.054 0.000 2.439 245 R HA 0.336 4.676 4.340 0.000 0.000 0.310 245 R C -0.685 175.588 176.300 -0.046 0.000 0.955 245 R CA -0.665 55.383 56.100 -0.087 0.000 0.853 245 R CB 2.124 32.330 30.300 -0.157 0.000 1.171 245 R HN 0.531 nan 8.270 nan 0.000 0.449 246 E N 3.175 123.351 120.200 -0.040 0.000 2.070 246 E HA 0.036 4.386 4.350 0.000 0.000 0.261 246 E C -0.930 175.648 176.600 -0.038 0.000 0.926 246 E CA -0.731 55.657 56.400 -0.021 0.000 0.760 246 E CB 0.966 30.667 29.700 0.003 0.000 1.133 246 E HN 0.301 nan 8.360 nan 0.000 0.420 247 Q N 3.986 123.761 119.800 -0.040 0.000 2.348 247 Q HA 0.049 4.389 4.340 0.000 0.000 0.251 247 Q C -0.267 175.692 176.000 -0.068 0.000 1.113 247 Q CA 0.509 56.282 55.803 -0.050 0.000 0.902 247 Q CB 0.070 28.786 28.738 -0.037 0.000 1.333 247 Q HN 0.716 nan 8.270 nan 0.000 0.457 248 N N 2.344 120.980 118.700 -0.108 0.000 2.170 248 N HA 0.185 4.925 4.740 0.000 0.000 0.222 248 N C 0.737 176.082 175.510 -0.275 0.000 1.218 248 N CA 0.021 52.956 53.050 -0.192 0.000 0.889 248 N CB 0.631 38.973 38.487 -0.242 0.000 1.083 248 N HN 0.673 nan 8.380 nan 0.000 0.520 249 G N 1.155 109.857 108.800 -0.163 0.000 2.184 249 G HA2 -0.289 3.671 3.960 0.000 0.000 0.264 249 G HA3 -0.289 3.671 3.960 0.000 0.000 0.264 249 G C -0.194 174.671 174.900 -0.058 0.000 0.975 249 G CA 0.249 45.282 45.100 -0.111 0.000 0.642 249 G HN 0.549 nan 8.290 nan 0.000 0.536 250 H N 1.137 120.213 119.070 0.009 0.000 2.897 250 H HA 0.299 4.855 4.556 0.000 0.000 0.347 250 H C 2.152 177.494 175.328 0.023 0.000 1.068 250 H CA 0.617 56.676 56.048 0.018 0.000 1.426 250 H CB 1.142 30.919 29.762 0.025 0.000 1.410 250 H HN 0.395 nan 8.280 nan 0.000 0.597 251 S N 2.938 118.740 115.700 0.171 0.000 2.419 251 S HA -0.066 4.404 4.470 0.000 0.000 0.235 251 S C 0.961 175.615 174.600 0.091 0.000 1.019 251 S CA 0.616 58.872 58.200 0.093 0.000 0.982 251 S CB 0.034 63.275 63.200 0.069 0.000 0.789 251 S HN 0.382 nan 8.310 nan 0.000 0.490 252 L N 1.896 123.195 121.223 0.127 0.000 2.309 252 L HA 0.565 4.905 4.340 0.000 0.000 0.282 252 L C -0.874 176.105 176.870 0.183 0.000 1.036 252 L CA -0.867 54.053 54.840 0.133 0.000 0.806 252 L CB 1.835 43.984 42.059 0.151 0.000 1.220 252 L HN 0.018 nan 8.230 nan 0.000 0.429 253 V N 2.304 122.290 119.914 0.121 0.000 2.384 253 V HA 0.315 4.435 4.120 0.000 0.000 0.287 253 V C -0.159 175.979 176.094 0.073 0.000 1.020 253 V CA -0.580 61.782 62.300 0.103 0.000 0.850 253 V CB 1.226 33.062 31.823 0.021 0.000 0.987 253 V HN 0.604 nan 8.190 nan 0.000 0.436 254 H N 3.436 122.476 119.070 -0.049 0.000 2.489 254 H HA 0.743 5.300 4.556 0.000 0.000 0.322 254 H C -0.067 175.067 175.328 -0.323 0.000 1.091 254 H CA -0.231 55.726 56.048 -0.151 0.000 1.291 254 H CB 2.078 31.837 29.762 -0.005 0.000 1.436 254 H HN 0.772 nan 8.280 nan 0.000 0.480 255 A N 2.245 124.783 122.820 -0.470 0.000 2.475 255 A HA 0.742 5.062 4.320 0.000 0.000 0.301 255 A C -1.265 175.904 177.584 -0.691 0.000 1.059 255 A CA -0.501 51.271 52.037 -0.442 0.000 0.710 255 A CB 1.705 20.561 19.000 -0.240 0.000 1.288 255 A HN 0.730 nan 8.150 nan 0.000 0.408 256 A N 1.046 123.539 122.820 -0.544 0.000 2.398 256 A HA 0.700 5.020 4.320 0.000 0.000 0.301 256 A C -1.270 176.011 177.584 -0.505 0.000 1.041 256 A CA -0.434 51.276 52.037 -0.546 0.000 0.711 256 A CB 1.413 20.148 19.000 -0.441 0.000 1.240 256 A HN 1.370 nan 8.150 nan 0.000 0.420 257 V N 3.166 122.655 119.914 -0.708 0.000 2.487 257 V HA 0.714 4.834 4.120 0.000 0.000 0.298 257 V C 0.023 175.940 176.094 -0.296 0.000 1.028 257 V CA -0.305 61.670 62.300 -0.541 0.000 0.860 257 V CB 1.318 32.714 31.823 -0.712 0.000 0.991 257 V HN 1.315 nan 8.190 nan 0.000 0.427 258 V N 1.956 121.833 119.914 -0.062 0.000 3.165 258 V HA 0.912 5.032 4.120 0.000 0.000 0.309 258 V C -0.519 175.697 176.094 0.203 0.000 1.267 258 V CA -0.510 61.882 62.300 0.153 0.000 1.067 258 V CB 2.344 34.227 31.823 0.100 0.000 1.082 258 V HN 0.708 nan 8.190 nan 0.000 0.451 259 T N 0.369 115.095 114.554 0.287 0.000 2.883 259 T HA 0.418 4.768 4.350 0.000 0.000 0.301 259 T C -0.962 173.823 174.700 0.141 0.000 1.158 259 T CA -0.414 61.780 62.100 0.158 0.000 1.007 259 T CB 1.922 70.858 68.868 0.112 0.000 1.186 259 T HN 1.112 nan 8.240 nan 0.000 0.499 260 E N 0.809 120.956 120.200 -0.089 0.000 2.415 260 E HA 0.404 4.754 4.350 0.000 0.000 0.260 260 E C 0.361 176.934 176.600 -0.045 0.000 1.016 260 E CA -0.191 56.180 56.400 -0.048 0.000 0.924 260 E CB 0.097 29.593 29.700 -0.340 0.000 0.961 260 E HN 0.718 nan 8.360 nan 0.000 0.459 261 G N 2.835 111.604 108.800 -0.053 0.000 2.938 261 G HA2 0.613 4.573 3.960 0.000 0.000 0.258 261 G HA3 0.613 4.573 3.960 0.000 0.000 0.258 261 G C -0.679 174.153 174.900 -0.113 0.000 1.356 261 G CA -0.307 44.600 45.100 -0.322 0.000 1.052 261 G HN 0.756 nan 8.290 nan 0.000 0.550 262 A N -1.140 121.617 122.820 -0.105 0.000 2.425 262 A HA 0.650 4.970 4.320 0.000 0.000 0.242 262 A C 0.752 178.378 177.584 0.069 0.000 1.077 262 A CA 0.653 52.750 52.037 0.099 0.000 0.781 262 A CB 0.053 19.193 19.000 0.234 0.000 1.020 262 A HN 1.681 nan 8.150 nan 0.000 0.494 263 A N 0.696 123.572 122.820 0.094 0.000 2.247 263 A HA 0.627 4.947 4.320 0.000 0.000 0.313 263 A C 0.116 177.745 177.584 0.074 0.000 1.109 263 A CA -0.501 51.595 52.037 0.099 0.000 0.890 263 A CB 0.032 19.103 19.000 0.119 0.000 1.239 263 A HN 1.156 nan 8.150 nan 0.000 0.506 264 V N 0.623 120.582 119.914 0.074 0.000 2.673 264 V HA 0.411 4.531 4.120 0.000 0.000 0.303 264 V C 1.166 177.290 176.094 0.050 0.000 1.046 264 V CA 1.197 63.530 62.300 0.054 0.000 1.126 264 V CB -0.226 31.637 31.823 0.067 0.000 0.934 264 V HN 2.003 nan 8.190 nan 0.000 0.487 265 G N 3.391 112.211 108.800 0.034 0.000 2.694 265 G HA2 0.013 3.973 3.960 0.000 0.000 0.247 265 G HA3 0.013 3.973 3.960 0.000 0.000 0.247 265 G C -0.215 174.704 174.900 0.032 0.000 0.989 265 G CA 0.258 45.373 45.100 0.026 0.000 1.252 265 G HN 1.439 nan 8.290 nan 0.000 0.483 266 S N 0.406 116.122 115.700 0.027 0.000 2.578 266 S HA 0.768 5.238 4.470 0.000 0.000 0.285 266 S C 0.944 175.557 174.600 0.022 0.000 1.126 266 S CA 0.584 58.803 58.200 0.033 0.000 0.878 266 S CB 0.914 64.150 63.200 0.060 0.000 1.091 266 S HN 2.069 nan 8.310 nan 0.000 0.450 267 A N 2.405 125.230 122.820 0.009 0.000 2.119 267 A HA 0.084 4.404 4.320 0.000 0.000 0.217 267 A C 1.660 179.237 177.584 -0.013 0.000 1.153 267 A CA 1.595 53.627 52.037 -0.010 0.000 0.692 267 A CB -0.557 18.432 19.000 -0.019 0.000 0.799 267 A HN 0.901 nan 8.150 nan 0.000 0.458 268 E N 0.108 120.317 120.200 0.015 0.000 2.107 268 E HA -0.049 4.301 4.350 0.000 0.000 0.191 268 E C 2.108 178.770 176.600 0.103 0.000 0.982 268 E CA 0.811 57.226 56.400 0.024 0.000 0.809 268 E CB -0.237 29.523 29.700 0.100 0.000 0.756 268 E HN 0.534 nan 8.360 nan 0.000 0.459 269 A N 1.809 124.706 122.820 0.127 0.000 1.859 269 A HA -0.282 4.038 4.320 0.000 0.000 0.217 269 A C 2.014 179.664 177.584 0.110 0.000 1.198 269 A CA 1.900 54.028 52.037 0.150 0.000 0.629 269 A CB -0.944 18.102 19.000 0.077 0.000 0.830 269 A HN 0.325 nan 8.150 nan 0.000 0.446 270 N N 0.159 118.881 118.700 0.036 0.000 2.192 270 N HA -0.188 4.552 4.740 0.000 0.000 0.188 270 N C 1.906 177.404 175.510 -0.019 0.000 1.013 270 N CA 1.505 54.559 53.050 0.007 0.000 0.863 270 N CB -0.423 38.051 38.487 -0.022 0.000 0.990 270 N HN 0.536 nan 8.380 nan 0.000 0.430 271 A N 0.636 123.402 122.820 -0.091 0.000 1.877 271 A HA -0.082 4.238 4.320 0.000 0.000 0.216 271 A C 2.057 179.482 177.584 -0.265 0.000 1.186 271 A CA 1.014 52.917 52.037 -0.224 0.000 0.620 271 A CB -0.951 17.817 19.000 -0.386 0.000 0.822 271 A HN 0.210 nan 8.150 nan 0.000 0.443 272 F N 0.756 120.611 119.950 -0.158 0.000 2.134 272 F HA -0.165 4.362 4.527 0.000 0.000 0.299 272 F C 2.876 178.654 175.800 -0.037 0.000 1.097 272 F CA 1.448 59.289 58.000 -0.264 0.000 1.264 272 F CB -0.303 38.510 39.000 -0.311 0.000 1.001 272 F HN 0.140 nan 8.300 nan 0.000 0.479 273 S N 0.162 115.973 115.700 0.185 0.000 2.359 273 S HA -0.198 4.272 4.470 0.000 0.000 0.223 273 S C 2.231 176.934 174.600 0.172 0.000 1.039 273 S CA 1.574 59.865 58.200 0.153 0.000 1.042 273 S CB -0.729 62.549 63.200 0.129 0.000 0.915 273 S HN 0.137 nan 8.310 nan 0.000 0.439 274 V N 1.896 121.888 119.914 0.129 0.000 2.295 274 V HA -0.139 3.981 4.120 0.000 0.000 0.246 274 V C 2.264 178.431 176.094 0.122 0.000 1.049 274 V CA 1.642 64.020 62.300 0.130 0.000 1.024 274 V CB -0.759 31.089 31.823 0.041 0.000 0.648 274 V HN 0.380 nan 8.190 nan 0.000 0.447 275 L N 0.097 121.360 121.223 0.066 0.000 2.131 275 L HA -0.208 4.132 4.340 0.000 0.000 0.210 275 L C 2.449 179.451 176.870 0.221 0.000 1.092 275 L CA 2.181 57.076 54.840 0.092 0.000 0.759 275 L CB -0.822 41.225 42.059 -0.020 0.000 0.903 275 L HN 0.438 nan 8.230 nan 0.000 0.435 276 Q N -1.328 118.634 119.800 0.271 0.000 2.002 276 Q HA -0.262 4.078 4.340 0.000 0.000 0.204 276 Q C 2.152 178.184 176.000 0.054 0.000 0.988 276 Q CA 1.973 57.896 55.803 0.201 0.000 0.843 276 Q CB -0.264 28.520 28.738 0.076 0.000 0.908 276 Q HN 0.642 nan 8.270 nan 0.000 0.420 277 H N -0.760 118.381 119.070 0.119 0.000 2.491 277 H HA -0.051 4.505 4.556 0.000 0.000 0.290 277 H C 2.120 177.489 175.328 0.069 0.000 1.050 277 H CA 1.238 57.333 56.048 0.078 0.000 1.309 277 H CB 0.262 30.058 29.762 0.057 0.000 1.392 277 H HN 0.167 nan 8.280 nan 0.000 0.554 278 V N 0.737 120.758 119.914 0.179 0.000 2.488 278 V HA -0.159 3.961 4.120 0.000 0.000 0.246 278 V C 2.604 178.760 176.094 0.104 0.000 1.046 278 V CA 0.940 63.310 62.300 0.118 0.000 1.053 278 V CB -0.283 31.592 31.823 0.087 0.000 0.679 278 V HN 0.241 nan 8.190 nan 0.000 0.458 279 L N -0.155 121.138 121.223 0.117 0.000 2.162 279 L HA 0.334 4.674 4.340 0.000 0.000 0.205 279 L C 1.054 177.986 176.870 0.103 0.000 1.086 279 L CA 1.179 56.078 54.840 0.099 0.000 0.778 279 L CB -0.098 42.026 42.059 0.108 0.000 0.928 279 L HN 0.528 nan 8.230 nan 0.000 0.446 280 G N -0.339 108.527 108.800 0.109 0.000 2.661 280 G HA2 0.249 4.209 3.960 0.000 0.000 0.262 280 G HA3 0.249 4.209 3.960 0.000 0.000 0.262 280 G C -0.644 174.312 174.900 0.094 0.000 1.310 280 G CA -0.378 44.795 45.100 0.122 0.000 1.160 280 G HN 0.145 nan 8.290 nan 0.000 0.598 281 A N 1.379 124.246 122.820 0.077 0.000 3.154 281 A HA 0.945 5.265 4.320 0.000 0.000 0.310 281 A C 1.189 178.808 177.584 0.058 0.000 1.093 281 A CA 0.667 52.709 52.037 0.009 0.000 1.006 281 A CB -0.166 18.716 19.000 -0.196 0.000 1.084 281 A HN 2.772 nan 8.150 nan 0.000 0.549 282 G N 1.012 109.862 108.800 0.083 0.000 2.663 282 G HA2 0.045 4.005 3.960 0.000 0.000 0.686 282 G HA3 0.045 4.005 3.960 0.000 0.000 0.686 282 G C -2.664 172.270 174.900 0.055 0.000 1.246 282 G CA -0.494 44.649 45.100 0.072 0.000 0.795 282 G HN 0.542 nan 8.290 nan 0.000 0.627 283 P HA 0.530 nan 4.420 nan 0.000 0.274 283 P C 0.560 177.854 177.300 -0.010 0.000 1.237 283 P CA -0.435 62.655 63.100 -0.016 0.000 0.793 283 P CB 1.111 32.798 31.700 -0.021 0.000 0.977 284 L N 0.197 121.403 121.223 -0.030 0.000 2.948 284 L HA 0.379 4.719 4.340 0.000 0.000 0.259 284 L C 0.663 177.515 176.870 -0.029 0.000 1.136 284 L CA 0.115 54.944 54.840 -0.019 0.000 0.959 284 L CB 0.254 42.303 42.059 -0.016 0.000 1.370 284 L HN 0.238 nan 8.230 nan 0.000 0.552 285 I N 0.631 121.175 120.570 -0.044 0.000 2.436 285 I HA 0.221 4.391 4.170 0.000 0.000 0.289 285 I C -0.038 176.053 176.117 -0.043 0.000 1.010 285 I CA -0.636 60.638 61.300 -0.043 0.000 1.098 285 I CB 2.116 40.084 38.000 -0.053 0.000 1.266 285 I HN -0.038 nan 8.210 nan 0.000 0.434 286 K N 6.343 126.725 120.400 -0.031 0.000 2.453 286 K HA 0.104 4.424 4.320 0.000 0.000 0.280 286 K C 0.549 177.130 176.600 -0.031 0.000 1.045 286 K CA 0.373 56.645 56.287 -0.026 0.000 1.059 286 K CB 0.250 32.739 32.500 -0.018 0.000 0.901 286 K HN 0.587 nan 8.250 nan 0.000 0.475 287 R N 0.731 121.212 120.500 -0.032 0.000 4.024 287 R HA -0.198 4.142 4.340 0.000 0.000 0.391 287 R C 0.481 176.752 176.300 -0.048 0.000 1.157 287 R CA 0.983 57.063 56.100 -0.033 0.000 1.215 287 R CB -1.956 28.330 30.300 -0.023 0.000 1.738 287 R HN 0.818 nan 8.270 nan 0.000 0.566 288 G N 0.273 109.036 108.800 -0.063 0.000 2.448 288 G HA2 0.383 4.343 3.960 0.000 0.000 0.285 288 G HA3 0.383 4.343 3.960 0.000 0.000 0.285 288 G C -0.183 174.633 174.900 -0.141 0.000 1.176 288 G CA 0.043 45.094 45.100 -0.080 0.000 0.852 288 G HN 0.077 nan 8.290 nan 0.000 0.530 289 S N -0.436 115.174 115.700 -0.150 0.000 2.603 289 S HA 0.425 4.895 4.470 0.000 0.000 0.268 289 S C 0.518 174.933 174.600 -0.308 0.000 1.317 289 S CA -0.409 57.637 58.200 -0.256 0.000 1.012 289 S CB 0.609 63.726 63.200 -0.139 0.000 0.926 289 S HN 0.468 nan 8.310 nan 0.000 0.539 290 S N 2.681 118.072 115.700 -0.514 0.000 2.474 290 S HA 0.283 4.753 4.470 0.000 0.000 0.320 290 S C 0.932 175.417 174.600 -0.192 0.000 1.067 290 S CA -0.827 57.165 58.200 -0.347 0.000 1.127 290 S CB 1.205 64.145 63.200 -0.432 0.000 0.971 290 S HN 0.568 nan 8.310 nan 0.000 0.472 291 V N 2.845 122.700 119.914 -0.099 0.000 2.446 291 V HA -0.071 4.050 4.120 0.000 0.000 0.244 291 V C 2.071 178.160 176.094 -0.009 0.000 1.039 291 V CA 1.337 63.614 62.300 -0.037 0.000 1.045 291 V CB -0.747 31.059 31.823 -0.028 0.000 0.681 291 V HN 0.727 nan 8.190 nan 0.000 0.459 292 T N 0.015 114.562 114.554 -0.012 0.000 3.228 292 T HA -0.030 4.320 4.350 0.000 0.000 0.261 292 T C 0.883 175.603 174.700 0.034 0.000 1.171 292 T CA 0.796 62.903 62.100 0.011 0.000 1.056 292 T CB -0.239 68.634 68.868 0.008 0.000 0.938 292 T HN 0.322 nan 8.240 nan 0.000 0.539 293 S N 1.240 116.962 115.700 0.036 0.000 2.532 293 S HA 0.259 4.729 4.470 0.000 0.000 0.318 293 S C 1.345 176.007 174.600 0.103 0.000 1.083 293 S CA -0.902 57.348 58.200 0.083 0.000 1.131 293 S CB 0.234 63.498 63.200 0.106 0.000 0.973 293 S HN 0.060 nan 8.310 nan 0.000 0.468 294 K N 2.960 123.408 120.400 0.080 0.000 2.020 294 K HA -0.133 4.188 4.320 0.000 0.000 0.212 294 K C 1.781 178.419 176.600 0.063 0.000 1.050 294 K CA 1.134 57.458 56.287 0.061 0.000 0.929 294 K CB -0.595 31.932 32.500 0.045 0.000 0.714 294 K HN 0.587 nan 8.250 nan 0.000 0.443 295 L N 0.421 121.683 121.223 0.066 0.000 1.994 295 L HA -0.204 4.136 4.340 0.000 0.000 0.208 295 L C 2.377 179.303 176.870 0.093 0.000 1.071 295 L CA 1.698 56.554 54.840 0.027 0.000 0.745 295 L CB -0.923 41.144 42.059 0.014 0.000 0.892 295 L HN 0.142 nan 8.230 nan 0.000 0.431 296 Y N 0.034 120.377 120.300 0.071 0.000 2.114 296 Y HA -0.281 4.269 4.550 0.000 0.000 0.284 296 Y C 2.693 178.691 175.900 0.164 0.000 1.143 296 Y CA 2.066 60.272 58.100 0.178 0.000 1.135 296 Y CB -0.367 38.182 38.460 0.149 0.000 0.980 296 Y HN 0.308 nan 8.280 nan 0.000 0.499 297 Q N -0.361 119.660 119.800 0.369 0.000 2.197 297 Q HA -0.173 4.167 4.340 0.000 0.000 0.207 297 Q C 2.453 178.524 176.000 0.117 0.000 0.984 297 Q CA 1.475 57.415 55.803 0.228 0.000 0.869 297 Q CB -1.040 27.772 28.738 0.124 0.000 0.906 297 Q HN 0.659 nan 8.270 nan 0.000 0.426 298 G N -0.053 108.778 108.800 0.051 0.000 2.394 298 G HA2 -0.140 3.821 3.960 0.000 0.000 0.214 298 G HA3 -0.140 3.821 3.960 0.000 0.000 0.214 298 G C 1.624 176.449 174.900 -0.125 0.000 1.176 298 G CA 0.833 45.911 45.100 -0.037 0.000 0.786 298 G HN 0.272 nan 8.290 nan 0.000 0.533 299 V N 1.804 121.586 119.914 -0.220 0.000 2.343 299 V HA -0.153 3.967 4.120 0.000 0.000 0.247 299 V C 3.345 179.080 176.094 -0.598 0.000 1.051 299 V CA 1.961 63.952 62.300 -0.516 0.000 1.036 299 V CB -0.948 30.375 31.823 -0.833 0.000 0.654 299 V HN 0.467 nan 8.190 nan 0.000 0.451 300 A N 0.127 122.791 122.820 -0.259 0.000 1.940 300 A HA -0.274 4.046 4.320 0.000 0.000 0.219 300 A C 2.266 179.845 177.584 -0.008 0.000 1.176 300 A CA 2.147 54.231 52.037 0.080 0.000 0.631 300 A CB -0.457 18.786 19.000 0.405 0.000 0.814 300 A HN 0.598 nan 8.150 nan 0.000 0.446 301 K N -0.409 119.971 120.400 -0.034 0.000 2.211 301 K HA 0.057 4.377 4.320 0.000 0.000 0.203 301 K C 2.111 178.663 176.600 -0.080 0.000 1.050 301 K CA 0.942 57.208 56.287 -0.035 0.000 0.945 301 K CB -0.213 32.272 32.500 -0.026 0.000 0.732 301 K HN 0.455 nan 8.250 nan 0.000 0.451 302 A N 0.708 123.441 122.820 -0.144 0.000 1.935 302 A HA -0.011 4.309 4.320 0.000 0.000 0.214 302 A C 1.343 178.821 177.584 -0.177 0.000 1.178 302 A CA 0.953 52.897 52.037 -0.156 0.000 0.640 302 A CB 0.162 19.050 19.000 -0.186 0.000 0.825 302 A HN 0.213 nan 8.150 nan 0.000 0.447 303 T N -2.322 112.091 114.554 -0.236 0.000 2.912 303 T HA 0.455 4.805 4.350 0.000 0.000 0.288 303 T C 0.737 175.351 174.700 -0.145 0.000 1.030 303 T CA 0.188 62.141 62.100 -0.245 0.000 1.020 303 T CB 1.654 70.346 68.868 -0.292 0.000 1.056 303 T HN 0.096 nan 8.240 nan 0.000 0.480 304 T N 2.510 116.956 114.554 -0.179 0.000 3.044 304 T HA 0.148 4.498 4.350 0.000 0.000 0.255 304 T C 0.708 175.403 174.700 -0.009 0.000 1.073 304 T CA 0.245 62.302 62.100 -0.072 0.000 1.125 304 T CB 0.151 68.968 68.868 -0.086 0.000 0.908 304 T HN 0.434 nan 8.240 nan 0.000 0.480 305 Q N 1.445 121.219 119.800 -0.044 0.000 2.317 305 Q HA 0.336 4.676 4.340 0.000 0.000 0.229 305 Q C -2.519 173.585 176.000 0.173 0.000 0.984 305 Q CA -2.554 53.294 55.803 0.075 0.000 0.911 305 Q CB -0.308 28.520 28.738 0.150 0.000 1.217 305 Q HN 0.112 nan 8.270 nan 0.000 0.501 306 P HA 0.038 nan 4.420 nan 0.000 0.265 306 P C -0.931 176.448 177.300 0.131 0.000 1.193 306 P CA 0.413 63.552 63.100 0.065 0.000 0.765 306 P CB 0.214 31.933 31.700 0.031 0.000 0.823 307 F N -0.188 119.729 119.950 -0.055 0.000 3.090 307 F HA 0.796 5.323 4.527 0.000 0.000 0.324 307 F C -1.903 173.797 175.800 -0.166 0.000 1.189 307 F CA -0.981 56.954 58.000 -0.108 0.000 0.907 307 F CB 1.355 40.268 39.000 -0.144 0.000 1.445 307 F HN 0.115 nan 8.300 nan 0.000 0.500 308 D N 0.673 121.091 120.400 0.030 0.000 2.726 308 D HA 0.566 5.206 4.640 0.000 0.000 0.203 308 D C -1.817 174.550 176.300 0.112 0.000 1.297 308 D CA 0.019 53.943 54.000 -0.127 0.000 0.863 308 D CB 2.012 42.769 40.800 -0.073 0.000 1.669 308 D HN 1.097 nan 8.370 nan 0.000 0.561 309 A N 1.847 124.705 122.820 0.062 0.000 2.386 309 A HA 0.861 5.181 4.320 0.000 0.000 0.311 309 A C -0.839 176.847 177.584 0.170 0.000 1.068 309 A CA -0.439 51.673 52.037 0.125 0.000 0.743 309 A CB 1.766 20.790 19.000 0.040 0.000 1.258 309 A HN 0.330 nan 8.150 nan 0.000 0.429 310 S N -0.563 115.260 115.700 0.205 0.000 2.570 310 S HA 0.719 5.189 4.470 0.000 0.000 0.270 310 S C -0.441 174.260 174.600 0.168 0.000 1.149 310 S CA -0.044 58.265 58.200 0.182 0.000 0.837 310 S CB 1.822 65.120 63.200 0.163 0.000 1.124 310 S HN 1.700 nan 8.310 nan 0.000 0.465 311 A N 1.621 124.491 122.820 0.084 0.000 2.362 311 A HA 0.662 4.982 4.320 0.000 0.000 0.276 311 A C -0.725 176.833 177.584 -0.044 0.000 1.153 311 A CA -0.141 51.883 52.037 -0.022 0.000 0.813 311 A CB -0.318 18.666 19.000 -0.027 0.000 1.081 311 A HN 0.639 nan 8.150 nan 0.000 0.507 312 F N 2.896 122.680 119.950 -0.276 0.000 2.397 312 F HA 0.625 5.152 4.527 0.000 0.000 0.331 312 F C -0.022 175.579 175.800 -0.332 0.000 1.090 312 F CA -0.563 57.308 58.000 -0.215 0.000 1.065 312 F CB 1.375 40.296 39.000 -0.131 0.000 1.184 312 F HN 0.616 nan 8.300 nan 0.000 0.499 313 N N 3.685 121.766 118.700 -1.033 0.000 2.600 313 N HA 0.487 5.227 4.740 0.000 0.000 0.272 313 N C -2.373 172.742 175.510 -0.658 0.000 1.095 313 N CA -0.418 52.285 53.050 -0.578 0.000 0.993 313 N CB 1.583 39.995 38.487 -0.126 0.000 1.603 313 N HN 0.373 nan 8.380 nan 0.000 0.526 314 V N 2.628 122.264 119.914 -0.463 0.000 2.709 314 V HA 0.624 4.744 4.120 0.000 0.000 0.308 314 V C -0.899 174.998 176.094 -0.329 0.000 1.062 314 V CA -0.931 61.120 62.300 -0.415 0.000 0.901 314 V CB 2.087 33.694 31.823 -0.360 0.000 1.003 314 V HN 0.658 nan 8.190 nan 0.000 0.425 315 N N 2.943 121.410 118.700 -0.388 0.000 2.442 315 N HA 0.556 5.296 4.740 0.000 0.000 0.274 315 N C -1.322 174.008 175.510 -0.299 0.000 1.002 315 N CA -0.288 52.622 53.050 -0.234 0.000 0.910 315 N CB 1.786 40.216 38.487 -0.095 0.000 1.244 315 N HN 0.638 nan 8.380 nan 0.000 0.492 316 Y N -0.177 120.169 120.300 0.076 0.000 2.568 316 Y HA 0.153 4.703 4.550 0.000 0.000 0.327 316 Y C 2.060 178.002 175.900 0.070 0.000 1.163 316 Y CA -0.794 57.350 58.100 0.073 0.000 1.219 316 Y CB 1.207 39.705 38.460 0.063 0.000 1.308 316 Y HN 0.501 nan 8.280 nan 0.000 0.503 317 S N 0.081 115.937 115.700 0.260 0.000 2.368 317 S HA -0.262 4.208 4.470 0.000 0.000 0.226 317 S C 0.882 175.564 174.600 0.138 0.000 1.044 317 S CA 2.110 60.407 58.200 0.162 0.000 1.062 317 S CB -0.434 62.852 63.200 0.142 0.000 0.931 317 S HN 0.852 nan 8.310 nan 0.000 0.440 318 D N -0.064 120.421 120.400 0.142 0.000 2.538 318 D HA 0.527 5.167 4.640 0.000 0.000 0.231 318 D C 0.181 176.584 176.300 0.172 0.000 1.229 318 D CA -0.049 54.026 54.000 0.125 0.000 0.828 318 D CB 0.353 41.205 40.800 0.085 0.000 1.035 318 D HN 0.354 nan 8.370 nan 0.000 0.495 319 S N -2.123 113.713 115.700 0.227 0.000 2.636 319 S HA 0.658 5.128 4.470 0.000 0.000 0.266 319 S C -1.416 173.377 174.600 0.321 0.000 1.116 319 S CA -0.265 58.106 58.200 0.286 0.000 0.893 319 S CB 0.829 64.278 63.200 0.414 0.000 1.171 319 S HN 0.682 nan 8.310 nan 0.000 0.482 320 G N 0.127 109.129 108.800 0.337 0.000 2.523 320 G HA2 0.582 4.542 3.960 0.000 0.000 0.291 320 G HA3 0.582 4.542 3.960 0.000 0.000 0.291 320 G C -2.426 172.624 174.900 0.249 0.000 1.450 320 G CA -0.591 44.656 45.100 0.244 0.000 0.790 320 G HN 0.777 nan 8.290 nan 0.000 0.496 321 L N -0.109 121.226 121.223 0.187 0.000 2.401 321 L HA 0.785 5.125 4.340 0.000 0.000 0.266 321 L C -1.424 175.558 176.870 0.186 0.000 0.991 321 L CA -0.837 54.146 54.840 0.238 0.000 0.818 321 L CB 2.579 44.856 42.059 0.365 0.000 1.321 321 L HN 0.579 nan 8.230 nan 0.000 0.413 322 F N 1.032 121.012 119.950 0.050 0.000 2.581 322 F HA 0.824 5.351 4.527 0.000 0.000 0.311 322 F C -0.051 175.869 175.800 0.200 0.000 1.113 322 F CA 0.094 58.100 58.000 0.010 0.000 0.935 322 F CB 2.139 40.922 39.000 -0.362 0.000 1.232 322 F HN 0.538 nan 8.300 nan 0.000 0.445 323 G N 3.346 111.739 108.800 -0.679 0.000 2.498 323 G HA2 0.394 4.354 3.960 0.000 0.000 0.181 323 G HA3 0.394 4.354 3.960 0.000 0.000 0.181 323 G C -1.997 172.693 174.900 -0.351 0.000 1.169 323 G CA -0.113 44.734 45.100 -0.421 0.000 0.992 323 G HN 1.029 nan 8.290 nan 0.000 0.490 324 F N -1.133 118.708 119.950 -0.182 0.000 2.588 324 F HA 0.845 5.372 4.527 0.000 0.000 0.310 324 F C -1.439 174.364 175.800 0.006 0.000 1.082 324 F CA -1.866 56.082 58.000 -0.087 0.000 0.929 324 F CB 1.820 40.747 39.000 -0.123 0.000 1.254 324 F HN 0.597 nan 8.300 nan 0.000 0.455 325 Y N 2.415 122.801 120.300 0.144 0.000 2.341 325 Y HA 0.610 5.160 4.550 0.000 0.000 0.338 325 Y C -0.150 175.826 175.900 0.126 0.000 0.965 325 Y CA -0.355 57.772 58.100 0.044 0.000 1.108 325 Y CB 1.609 40.083 38.460 0.023 0.000 1.180 325 Y HN 1.012 nan 8.280 nan 0.000 0.458 326 T N 3.738 118.258 114.554 -0.057 0.000 2.940 326 T HA 0.784 5.134 4.350 0.000 0.000 0.288 326 T C -0.907 173.718 174.700 -0.125 0.000 1.045 326 T CA -0.831 61.286 62.100 0.029 0.000 1.018 326 T CB 1.835 70.729 68.868 0.044 0.000 1.151 326 T HN 0.524 nan 8.240 nan 0.000 0.529 327 I N 1.811 122.340 120.570 -0.068 0.000 2.611 327 I HA 0.448 4.618 4.170 0.000 0.000 0.287 327 I C -0.630 175.466 176.117 -0.035 0.000 1.184 327 I CA -0.640 60.539 61.300 -0.202 0.000 1.054 327 I CB 2.008 39.823 38.000 -0.309 0.000 1.257 327 I HN 1.035 nan 8.210 nan 0.000 0.435 328 S N 3.776 119.469 115.700 -0.011 0.000 2.638 328 S HA 0.534 5.004 4.470 0.000 0.000 0.274 328 S C -0.979 173.660 174.600 0.065 0.000 1.157 328 S CA -1.078 57.162 58.200 0.067 0.000 0.826 328 S CB 1.988 65.228 63.200 0.068 0.000 1.139 328 S HN 0.561 nan 8.310 nan 0.000 0.474 329 Q N 0.161 120.022 119.800 0.101 0.000 2.432 329 Q HA 0.365 4.705 4.340 0.000 0.000 0.264 329 Q C 1.572 177.577 176.000 0.008 0.000 1.035 329 Q CA 0.218 56.060 55.803 0.065 0.000 0.908 329 Q CB 0.604 29.403 28.738 0.101 0.000 1.280 329 Q HN 0.885 nan 8.270 nan 0.000 0.455 330 A N 2.305 125.113 122.820 -0.019 0.000 1.883 330 A HA -0.247 4.073 4.320 0.000 0.000 0.217 330 A C 2.054 179.580 177.584 -0.097 0.000 1.186 330 A CA 2.099 54.112 52.037 -0.040 0.000 0.624 330 A CB -0.962 18.021 19.000 -0.029 0.000 0.822 330 A HN 0.874 nan 8.150 nan 0.000 0.444 331 A N -1.621 121.076 122.820 -0.205 0.000 2.019 331 A HA -0.143 4.177 4.320 0.000 0.000 0.219 331 A C 1.723 179.111 177.584 -0.326 0.000 1.164 331 A CA 1.510 53.359 52.037 -0.313 0.000 0.644 331 A CB -0.653 18.069 19.000 -0.463 0.000 0.805 331 A HN 0.672 nan 8.150 nan 0.000 0.449 332 H N -1.309 117.757 119.070 -0.007 0.000 2.594 332 H HA 0.447 5.003 4.556 0.000 0.000 0.279 332 H C 2.031 177.335 175.328 -0.040 0.000 1.042 332 H CA 0.365 56.398 56.048 -0.024 0.000 1.177 332 H CB -0.306 29.443 29.762 -0.023 0.000 1.524 332 H HN 0.509 nan 8.280 nan 0.000 0.537 333 A N 1.071 123.912 122.820 0.035 0.000 1.908 333 A HA -0.113 4.207 4.320 0.000 0.000 0.218 333 A C 2.698 180.280 177.584 -0.003 0.000 1.181 333 A CA 1.629 53.668 52.037 0.004 0.000 0.627 333 A CB -1.084 17.905 19.000 -0.019 0.000 0.818 333 A HN 0.443 nan 8.150 nan 0.000 0.445 334 G N 0.653 109.455 108.800 0.004 0.000 2.586 334 G HA2 -0.342 3.618 3.960 0.000 0.000 0.218 334 G HA3 -0.342 3.618 3.960 0.000 0.000 0.218 334 G C 1.397 176.296 174.900 -0.002 0.000 1.216 334 G CA 1.371 46.475 45.100 0.007 0.000 0.786 334 G HN 0.790 nan 8.290 nan 0.000 0.583 335 E N 0.089 120.288 120.200 -0.002 0.000 2.085 335 E HA -0.116 4.234 4.350 0.000 0.000 0.194 335 E C 2.475 179.020 176.600 -0.092 0.000 0.994 335 E CA 1.375 57.752 56.400 -0.037 0.000 0.801 335 E CB -0.605 29.075 29.700 -0.032 0.000 0.743 335 E HN 0.282 nan 8.360 nan 0.000 0.453 336 V N 1.645 121.496 119.914 -0.105 0.000 2.407 336 V HA -0.239 3.881 4.120 0.000 0.000 0.248 336 V C 2.346 178.346 176.094 -0.156 0.000 1.055 336 V CA 1.661 63.846 62.300 -0.192 0.000 1.049 336 V CB -0.445 31.274 31.823 -0.173 0.000 0.662 336 V HN 0.306 nan 8.190 nan 0.000 0.455 337 I N -0.879 119.654 120.570 -0.060 0.000 2.333 337 I HA -0.151 4.020 4.170 0.000 0.000 0.246 337 I C 2.730 178.835 176.117 -0.020 0.000 1.106 337 I CA 1.231 62.544 61.300 0.021 0.000 1.411 337 I CB -0.426 37.627 38.000 0.090 0.000 1.082 337 I HN 0.162 nan 8.210 nan 0.000 0.420 338 R N 0.923 121.406 120.500 -0.027 0.000 2.075 338 R HA -0.106 4.235 4.340 0.000 0.000 0.232 338 R C 2.510 178.755 176.300 -0.092 0.000 1.126 338 R CA 1.451 57.536 56.100 -0.025 0.000 0.963 338 R CB -0.419 29.874 30.300 -0.011 0.000 0.858 338 R HN 0.345 nan 8.270 nan 0.000 0.435 339 A N 1.240 123.977 122.820 -0.138 0.000 1.908 339 A HA -0.187 4.133 4.320 0.000 0.000 0.218 339 A C 2.344 179.783 177.584 -0.242 0.000 1.181 339 A CA 1.898 53.832 52.037 -0.173 0.000 0.627 339 A CB -0.671 18.202 19.000 -0.211 0.000 0.818 339 A HN 0.427 nan 8.150 nan 0.000 0.445 340 A N -1.303 121.290 122.820 -0.378 0.000 1.972 340 A HA -0.078 4.242 4.320 0.000 0.000 0.219 340 A C 2.191 179.379 177.584 -0.660 0.000 1.169 340 A CA 1.738 53.381 52.037 -0.656 0.000 0.635 340 A CB -0.439 17.875 19.000 -1.145 0.000 0.810 340 A HN 0.471 nan 8.150 nan 0.000 0.446 341 M N -0.006 119.366 119.600 -0.380 0.000 2.156 341 M HA -0.101 4.379 4.480 0.000 0.000 0.264 341 M C 1.537 177.837 176.300 0.001 0.000 1.067 341 M CA 1.123 56.391 55.300 -0.052 0.000 1.131 341 M CB -1.057 31.612 32.600 0.115 0.000 1.368 341 M HN 0.459 nan 8.290 nan 0.000 0.416 342 N N 0.214 118.888 118.700 -0.043 0.000 2.166 342 N HA -0.158 4.582 4.740 0.000 0.000 0.186 342 N C 1.610 177.109 175.510 -0.019 0.000 1.019 342 N CA 1.011 54.052 53.050 -0.015 0.000 0.856 342 N CB -0.363 38.105 38.487 -0.032 0.000 0.993 342 N HN 0.395 nan 8.380 nan 0.000 0.426 343 Q N 0.581 120.339 119.800 -0.070 0.000 2.291 343 Q HA 0.036 4.376 4.340 0.000 0.000 0.206 343 Q C 2.176 178.166 176.000 -0.017 0.000 0.976 343 Q CA 0.523 56.294 55.803 -0.055 0.000 0.875 343 Q CB -0.088 28.591 28.738 -0.098 0.000 0.927 343 Q HN 0.446 nan 8.270 nan 0.000 0.450 344 L N -0.097 121.125 121.223 -0.002 0.000 2.162 344 L HA -0.104 4.237 4.340 0.000 0.000 0.205 344 L C 2.281 179.237 176.870 0.143 0.000 1.086 344 L CA 0.806 55.690 54.840 0.074 0.000 0.778 344 L CB -0.089 42.028 42.059 0.098 0.000 0.928 344 L HN 0.082 nan 8.230 nan 0.000 0.446 345 K N 0.206 120.688 120.400 0.135 0.000 1.973 345 K HA -0.114 4.206 4.320 0.000 0.000 0.210 345 K C 2.174 178.818 176.600 0.074 0.000 1.045 345 K CA 1.348 57.706 56.287 0.118 0.000 0.937 345 K CB -0.487 32.068 32.500 0.091 0.000 0.721 345 K HN 0.209 nan 8.250 nan 0.000 0.438 346 A N 1.605 124.454 122.820 0.047 0.000 2.054 346 A HA -0.253 4.067 4.320 0.000 0.000 0.223 346 A C 2.294 179.898 177.584 0.032 0.000 1.169 346 A CA 2.256 54.311 52.037 0.030 0.000 0.655 346 A CB -0.714 18.295 19.000 0.015 0.000 0.812 346 A HN 0.441 nan 8.150 nan 0.000 0.462 347 A N -1.082 121.764 122.820 0.043 0.000 1.984 347 A HA 0.448 4.768 4.320 0.000 0.000 0.214 347 A C 2.349 179.958 177.584 0.042 0.000 1.173 347 A CA 1.300 53.361 52.037 0.040 0.000 0.673 347 A CB -0.668 18.361 19.000 0.048 0.000 0.830 347 A HN 1.045 nan 8.150 nan 0.000 0.453 348 A N -0.396 122.462 122.820 0.065 0.000 2.066 348 A HA -0.055 4.265 4.320 0.000 0.000 0.218 348 A C 1.433 179.040 177.584 0.037 0.000 1.157 348 A CA 0.859 52.934 52.037 0.062 0.000 0.670 348 A CB -0.297 18.764 19.000 0.102 0.000 0.804 348 A HN 0.602 nan 8.150 nan 0.000 0.453 349 Q N -0.656 119.165 119.800 0.035 0.000 3.041 349 Q HA 0.387 4.727 4.340 0.000 0.000 0.372 349 Q C 0.909 176.918 176.000 0.014 0.000 1.241 349 Q CA 0.048 55.865 55.803 0.023 0.000 1.010 349 Q CB -0.099 28.653 28.738 0.024 0.000 1.467 349 Q HN 0.651 nan 8.270 nan 0.000 0.462 350 G N 0.733 109.539 108.800 0.009 0.000 2.230 350 G HA2 -0.363 3.597 3.960 0.000 0.000 0.270 350 G HA3 -0.363 3.597 3.960 0.000 0.000 0.270 350 G C 0.737 175.640 174.900 0.006 0.000 0.987 350 G CA 0.275 45.377 45.100 0.004 0.000 0.664 350 G HN 0.649 nan 8.290 nan 0.000 0.539 351 G N -0.543 108.263 108.800 0.011 0.000 3.337 351 G HA2 0.392 4.352 3.960 0.000 0.000 0.226 351 G HA3 0.392 4.352 3.960 0.000 0.000 0.226 351 G C 0.083 174.989 174.900 0.011 0.000 1.295 351 G CA 0.602 45.709 45.100 0.011 0.000 1.427 351 G HN 0.957 nan 8.290 nan 0.000 0.535 352 V N 0.666 120.584 119.914 0.007 0.000 2.376 352 V HA 0.248 4.368 4.120 0.000 0.000 0.287 352 V C 0.529 176.624 176.094 0.003 0.000 1.015 352 V CA -0.748 61.556 62.300 0.007 0.000 0.834 352 V CB 1.346 33.170 31.823 0.002 0.000 1.001 352 V HN 0.221 nan 8.190 nan 0.000 0.428 353 T N 2.992 117.549 114.554 0.005 0.000 2.795 353 T HA 0.035 4.385 4.350 0.000 0.000 0.314 353 T C 1.181 175.880 174.700 -0.001 0.000 1.069 353 T CA 0.157 62.258 62.100 0.002 0.000 1.071 353 T CB 1.016 69.887 68.868 0.004 0.000 0.988 353 T HN 0.868 nan 8.240 nan 0.000 0.543 354 E N 0.429 120.627 120.200 -0.003 0.000 2.299 354 E HA -0.035 4.315 4.350 0.000 0.000 0.193 354 E C 1.912 178.509 176.600 -0.005 0.000 0.998 354 E CA 0.868 57.265 56.400 -0.006 0.000 0.851 354 E CB 0.070 29.765 29.700 -0.008 0.000 0.795 354 E HN 0.734 nan 8.360 nan 0.000 0.492 355 E N -0.140 120.058 120.200 -0.003 0.000 2.170 355 E HA -0.136 4.214 4.350 0.000 0.000 0.191 355 E C 0.799 177.400 176.600 0.001 0.000 0.981 355 E CA 0.882 57.281 56.400 -0.002 0.000 0.830 355 E CB 0.104 29.803 29.700 -0.002 0.000 0.775 355 E HN 0.196 nan 8.360 nan 0.000 0.470 356 D N 0.389 120.792 120.400 0.005 0.000 2.104 356 D HA -0.154 4.486 4.640 0.000 0.000 0.194 356 D C 1.985 178.293 176.300 0.013 0.000 0.994 356 D CA 1.111 55.118 54.000 0.012 0.000 0.830 356 D CB -0.208 40.602 40.800 0.016 0.000 0.959 356 D HN 0.085 nan 8.370 nan 0.000 0.452 357 V N 0.767 120.684 119.914 0.006 0.000 2.594 357 V HA -0.195 3.925 4.120 0.000 0.000 0.253 357 V C 2.314 178.407 176.094 -0.002 0.000 1.069 357 V CA 1.718 64.020 62.300 0.003 0.000 1.082 357 V CB -0.661 31.157 31.823 -0.008 0.000 0.680 357 V HN 0.239 nan 8.190 nan 0.000 0.469 358 T N -0.402 114.149 114.554 -0.005 0.000 2.770 358 T HA -0.130 4.220 4.350 0.000 0.000 0.263 358 T C 1.951 176.643 174.700 -0.014 0.000 1.039 358 T CA 1.236 63.329 62.100 -0.011 0.000 1.142 358 T CB -0.123 68.739 68.868 -0.010 0.000 0.868 358 T HN 0.466 nan 8.240 nan 0.000 0.435 359 K N 1.411 121.805 120.400 -0.009 0.000 2.002 359 K HA 0.006 4.326 4.320 0.000 0.000 0.209 359 K C 2.721 179.307 176.600 -0.023 0.000 1.048 359 K CA 1.262 57.541 56.287 -0.013 0.000 0.930 359 K CB -0.411 32.087 32.500 -0.004 0.000 0.714 359 K HN 0.256 nan 8.250 nan 0.000 0.438 360 A N 2.096 124.915 122.820 -0.001 0.000 1.917 360 A HA -0.251 4.069 4.320 0.000 0.000 0.219 360 A C 1.918 179.466 177.584 -0.061 0.000 1.182 360 A CA 1.827 53.869 52.037 0.008 0.000 0.633 360 A CB -0.440 18.609 19.000 0.082 0.000 0.819 360 A HN 0.253 nan 8.150 nan 0.000 0.448 361 K N -0.419 119.959 120.400 -0.036 0.000 2.209 361 K HA -0.119 4.201 4.320 0.000 0.000 0.204 361 K C 1.653 178.209 176.600 -0.073 0.000 1.048 361 K CA 1.226 57.486 56.287 -0.046 0.000 0.940 361 K CB -0.181 32.302 32.500 -0.028 0.000 0.729 361 K HN 0.482 nan 8.250 nan 0.000 0.451 362 N N 1.131 119.788 118.700 -0.073 0.000 2.109 362 N HA -0.123 4.618 4.740 0.000 0.000 0.188 362 N C 1.782 177.224 175.510 -0.112 0.000 1.034 362 N CA 1.149 54.157 53.050 -0.069 0.000 0.846 362 N CB -0.136 38.322 38.487 -0.048 0.000 1.010 362 N HN 0.285 nan 8.380 nan 0.000 0.425 363 Q N 0.427 120.124 119.800 -0.172 0.000 2.135 363 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 363 Q C 1.955 177.697 176.000 -0.430 0.000 0.981 363 Q CA 0.958 56.602 55.803 -0.264 0.000 0.856 363 Q CB -0.137 28.430 28.738 -0.286 0.000 0.902 363 Q HN 0.175 nan 8.270 nan 0.000 0.425 364 L N 1.322 122.223 121.223 -0.538 0.000 2.027 364 L HA -0.159 4.181 4.340 0.000 0.000 0.206 364 L C 1.842 178.675 176.870 -0.062 0.000 1.074 364 L CA 1.876 56.502 54.840 -0.356 0.000 0.745 364 L CB -0.457 41.523 42.059 -0.131 0.000 0.898 364 L HN 0.028 nan 8.230 nan 0.000 0.433 365 K N -0.682 119.691 120.400 -0.046 0.000 2.057 365 K HA -0.132 4.188 4.320 0.000 0.000 0.207 365 K C 2.036 178.684 176.600 0.080 0.000 1.049 365 K CA 1.363 57.672 56.287 0.037 0.000 0.931 365 K CB -0.351 32.154 32.500 0.008 0.000 0.714 365 K HN 0.451 nan 8.250 nan 0.000 0.440 366 A N 1.205 124.029 122.820 0.006 0.000 1.835 366 A HA -0.187 4.133 4.320 0.000 0.000 0.215 366 A C 2.307 179.901 177.584 0.017 0.000 1.199 366 A CA 2.233 54.272 52.037 0.003 0.000 0.615 366 A CB -1.255 17.728 19.000 -0.028 0.000 0.838 366 A HN 0.256 nan 8.150 nan 0.000 0.444 367 T N -1.137 113.424 114.554 0.011 0.000 2.565 367 T HA -0.303 4.047 4.350 0.000 0.000 0.265 367 T C 1.755 176.492 174.700 0.062 0.000 1.082 367 T CA 2.247 64.375 62.100 0.047 0.000 1.173 367 T CB -0.718 68.213 68.868 0.104 0.000 0.864 367 T HN 0.585 nan 8.240 nan 0.000 0.425 368 Y N 1.667 121.972 120.300 0.009 0.000 2.102 368 Y HA -0.212 4.338 4.550 0.000 0.000 0.280 368 Y C 2.141 178.043 175.900 0.003 0.000 1.178 368 Y CA 1.382 59.488 58.100 0.010 0.000 1.146 368 Y CB -0.690 37.773 38.460 0.005 0.000 0.968 368 Y HN 0.190 nan 8.280 nan 0.000 0.504 369 L N -0.513 120.626 121.223 -0.141 0.000 2.131 369 L HA -0.266 4.074 4.340 0.000 0.000 0.210 369 L C 2.500 179.256 176.870 -0.190 0.000 1.092 369 L CA 1.662 56.373 54.840 -0.215 0.000 0.759 369 L CB -0.396 41.656 42.059 -0.011 0.000 0.903 369 L HN 0.416 nan 8.230 nan 0.000 0.435 370 M N -1.474 118.057 119.600 -0.115 0.000 2.236 370 M HA -0.130 4.350 4.480 0.000 0.000 0.266 370 M C 2.409 178.645 176.300 -0.106 0.000 1.070 370 M CA 1.113 56.362 55.300 -0.084 0.000 1.137 370 M CB -0.277 32.298 32.600 -0.042 0.000 1.378 370 M HN 0.104 nan 8.290 nan 0.000 0.426 371 S N 0.924 116.547 115.700 -0.128 0.000 2.407 371 S HA -0.123 4.347 4.470 0.000 0.000 0.235 371 S C 1.688 176.206 174.600 -0.136 0.000 1.036 371 S CA 1.700 59.830 58.200 -0.117 0.000 1.013 371 S CB -0.673 62.458 63.200 -0.116 0.000 0.820 371 S HN 0.534 nan 8.310 nan 0.000 0.476 372 V N -0.797 118.997 119.914 -0.199 0.000 3.633 372 V HA 0.255 4.375 4.120 0.000 0.000 0.283 372 V C 1.415 177.451 176.094 -0.097 0.000 1.305 372 V CA 0.138 62.344 62.300 -0.157 0.000 1.153 372 V CB -0.659 31.034 31.823 -0.217 0.000 0.950 372 V HN 0.266 nan 8.190 nan 0.000 0.432 373 E N 2.043 122.194 120.200 -0.081 0.000 2.106 373 E HA -0.059 4.291 4.350 0.000 0.000 0.192 373 E C 1.230 177.809 176.600 -0.035 0.000 0.984 373 E CA 1.481 57.850 56.400 -0.051 0.000 0.806 373 E CB -0.073 29.602 29.700 -0.042 0.000 0.750 373 E HN 0.829 nan 8.360 nan 0.000 0.458 374 T N -2.115 112.417 114.554 -0.035 0.000 2.889 374 T HA 0.471 4.821 4.350 0.000 0.000 0.291 374 T C 1.111 175.798 174.700 -0.022 0.000 0.995 374 T CA -0.189 61.897 62.100 -0.024 0.000 1.092 374 T CB 1.853 70.706 68.868 -0.024 0.000 0.954 374 T HN 0.039 nan 8.240 nan 0.000 0.506 375 A N 1.502 124.315 122.820 -0.010 0.000 1.948 375 A HA -0.197 4.123 4.320 0.000 0.000 0.220 375 A C 2.365 179.946 177.584 -0.005 0.000 1.177 375 A CA 2.074 54.109 52.037 -0.003 0.000 0.636 375 A CB -1.115 17.890 19.000 0.008 0.000 0.815 375 A HN 0.982 nan 8.150 nan 0.000 0.449 376 Q N -0.947 118.841 119.800 -0.021 0.000 2.124 376 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 376 Q C 2.062 178.031 176.000 -0.051 0.000 0.977 376 Q CA 1.497 57.267 55.803 -0.055 0.000 0.850 376 Q CB -0.418 28.263 28.738 -0.095 0.000 0.901 376 Q HN 0.626 nan 8.270 nan 0.000 0.429 377 G N 0.909 109.683 108.800 -0.043 0.000 2.394 377 G HA2 -0.227 3.733 3.960 0.000 0.000 0.214 377 G HA3 -0.227 3.733 3.960 0.000 0.000 0.214 377 G C 1.309 176.193 174.900 -0.026 0.000 1.176 377 G CA 0.639 45.714 45.100 -0.041 0.000 0.786 377 G HN 0.356 nan 8.290 nan 0.000 0.533 378 L N 0.439 121.647 121.223 -0.026 0.000 1.989 378 L HA 0.037 4.377 4.340 0.000 0.000 0.211 378 L C 2.579 179.456 176.870 0.012 0.000 1.071 378 L CA 1.790 56.619 54.840 -0.018 0.000 0.749 378 L CB -0.774 41.273 42.059 -0.020 0.000 0.890 378 L HN 0.195 nan 8.230 nan 0.000 0.431 379 L N 0.026 121.272 121.223 0.038 0.000 2.079 379 L HA -0.241 4.099 4.340 0.000 0.000 0.210 379 L C 2.258 179.231 176.870 0.171 0.000 1.081 379 L CA 2.184 57.085 54.840 0.101 0.000 0.752 379 L CB -0.899 41.248 42.059 0.146 0.000 0.896 379 L HN 0.545 nan 8.230 nan 0.000 0.433 380 N N -0.711 118.087 118.700 0.164 0.000 2.188 380 N HA -0.228 4.512 4.740 0.000 0.000 0.184 380 N C 1.844 177.402 175.510 0.080 0.000 1.018 380 N CA 1.290 54.478 53.050 0.230 0.000 0.858 380 N CB -0.077 38.482 38.487 0.119 0.000 0.989 380 N HN 0.442 nan 8.380 nan 0.000 0.426 381 E N 0.502 120.725 120.200 0.037 0.000 2.031 381 E HA -0.066 4.284 4.350 0.000 0.000 0.193 381 E C 1.895 178.494 176.600 -0.001 0.000 0.994 381 E CA 1.221 57.643 56.400 0.036 0.000 0.800 381 E CB -0.406 29.325 29.700 0.052 0.000 0.752 381 E HN 0.462 nan 8.360 nan 0.000 0.447 382 I N 0.134 120.691 120.570 -0.023 0.000 2.052 382 I HA -0.263 3.907 4.170 0.000 0.000 0.235 382 I C 2.436 178.411 176.117 -0.236 0.000 1.046 382 I CA 1.552 62.820 61.300 -0.053 0.000 1.308 382 I CB -0.926 37.031 38.000 -0.072 0.000 1.031 382 I HN 0.323 nan 8.210 nan 0.000 0.395 383 G N -0.109 108.350 108.800 -0.569 0.000 2.469 383 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 383 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 383 G C 1.743 176.159 174.900 -0.806 0.000 1.136 383 G CA 1.146 45.524 45.100 -1.204 0.000 0.759 383 G HN 0.385 nan 8.290 nan 0.000 0.562 384 S N 0.053 115.488 115.700 -0.441 0.000 2.353 384 S HA -0.142 4.328 4.470 0.000 0.000 0.222 384 S C 2.130 176.686 174.600 -0.073 0.000 1.035 384 S CA 1.614 59.751 58.200 -0.105 0.000 1.025 384 S CB -0.262 62.948 63.200 0.018 0.000 0.902 384 S HN 0.698 nan 8.310 nan 0.000 0.440 385 E N 1.145 121.302 120.200 -0.071 0.000 2.046 385 E HA -0.029 4.321 4.350 0.000 0.000 0.190 385 E C 1.968 178.542 176.600 -0.043 0.000 0.982 385 E CA 0.798 57.178 56.400 -0.034 0.000 0.800 385 E CB -0.292 29.399 29.700 -0.016 0.000 0.756 385 E HN 0.440 nan 8.360 nan 0.000 0.449 386 A N 0.553 123.326 122.820 -0.079 0.000 2.272 386 A HA -0.117 4.203 4.320 0.000 0.000 0.213 386 A C 1.868 179.412 177.584 -0.068 0.000 1.183 386 A CA 0.884 52.880 52.037 -0.069 0.000 0.719 386 A CB -0.334 18.603 19.000 -0.105 0.000 0.771 386 A HN 0.388 nan 8.150 nan 0.000 0.484 387 L N -1.844 119.338 121.223 -0.070 0.000 2.445 387 L HA 0.331 4.671 4.340 0.000 0.000 0.207 387 L C 1.506 178.384 176.870 0.013 0.000 1.053 387 L CA 1.041 55.869 54.840 -0.020 0.000 0.841 387 L CB 0.010 42.073 42.059 0.007 0.000 1.074 387 L HN 0.276 nan 8.230 nan 0.000 0.479 388 L N -0.246 120.987 121.223 0.016 0.000 2.653 388 L HA 0.250 4.590 4.340 0.000 0.000 0.232 388 L C 0.451 177.335 176.870 0.023 0.000 1.169 388 L CA 0.752 55.611 54.840 0.032 0.000 0.951 388 L CB -0.454 41.630 42.059 0.043 0.000 1.181 388 L HN 0.533 nan 8.230 nan 0.000 0.460 389 S N -3.405 112.303 115.700 0.013 0.000 4.266 389 S HA 0.016 4.486 4.470 0.000 0.000 0.082 389 S C 0.883 175.489 174.600 0.010 0.000 0.850 389 S CA -0.117 58.090 58.200 0.012 0.000 0.971 389 S CB -0.920 62.285 63.200 0.008 0.000 0.764 389 S HN 0.345 nan 8.310 nan 0.000 0.752 390 G N 1.852 110.656 108.800 0.008 0.000 2.471 390 G HA2 -0.116 3.844 3.960 0.000 0.000 0.301 390 G HA3 -0.116 3.844 3.960 0.000 0.000 0.301 390 G C 0.409 175.320 174.900 0.018 0.000 0.902 390 G CA 1.574 46.680 45.100 0.011 0.000 1.002 390 G HN 1.828 nan 8.290 nan 0.000 0.509 391 T N -4.344 110.223 114.554 0.022 0.000 2.669 391 T HA 0.702 5.052 4.350 0.000 0.000 0.283 391 T C -0.908 173.845 174.700 0.088 0.000 1.019 391 T CA -0.401 61.724 62.100 0.041 0.000 1.039 391 T CB 2.579 71.459 68.868 0.019 0.000 1.374 391 T HN 0.771 nan 8.240 nan 0.000 0.523 392 H N 0.185 119.242 119.070 -0.023 0.000 3.287 392 H HA 0.317 4.873 4.556 0.000 0.000 0.330 392 H C -1.307 174.013 175.328 -0.013 0.000 1.064 392 H CA -0.293 55.743 56.048 -0.020 0.000 1.544 392 H CB 1.381 31.129 29.762 -0.023 0.000 1.918 392 H HN 0.750 nan 8.280 nan 0.000 0.477 393 T N 3.385 117.672 114.554 -0.446 0.000 2.870 393 T HA 0.326 4.676 4.350 0.000 0.000 0.300 393 T C 0.642 175.050 174.700 -0.487 0.000 0.989 393 T CA 0.179 62.071 62.100 -0.346 0.000 1.139 393 T CB 0.511 69.240 68.868 -0.232 0.000 0.920 393 T HN 0.639 nan 8.240 nan 0.000 0.537 394 A N 6.198 128.892 122.820 -0.210 0.000 2.477 394 A HA 0.337 4.657 4.320 0.000 0.000 0.246 394 A C -0.636 176.909 177.584 -0.065 0.000 1.078 394 A CA -1.303 50.688 52.037 -0.076 0.000 0.770 394 A CB 0.022 19.022 19.000 -0.000 0.000 1.011 394 A HN 0.598 nan 8.150 nan 0.000 0.494 395 P HA -0.162 nan 4.420 nan 0.000 0.229 395 P C 1.060 178.376 177.300 0.026 0.000 1.150 395 P CA 1.766 64.924 63.100 0.097 0.000 0.765 395 P CB 0.047 31.874 31.700 0.211 0.000 0.783 396 S N -1.701 113.999 115.700 -0.001 0.000 2.456 396 S HA 0.007 4.477 4.470 0.000 0.000 0.224 396 S C 1.929 176.502 174.600 -0.045 0.000 1.035 396 S CA 0.291 58.483 58.200 -0.013 0.000 0.940 396 S CB -1.234 61.966 63.200 0.000 0.000 0.799 396 S HN -0.028 nan 8.310 nan 0.000 0.508 397 V N 1.888 121.765 119.914 -0.061 0.000 2.453 397 V HA -0.051 4.069 4.120 0.000 0.000 0.247 397 V C 2.567 178.596 176.094 -0.108 0.000 1.048 397 V CA 1.418 63.673 62.300 -0.075 0.000 1.049 397 V CB -0.662 31.115 31.823 -0.076 0.000 0.672 397 V HN 0.486 nan 8.190 nan 0.000 0.457 398 V N 0.456 120.274 119.914 -0.159 0.000 2.358 398 V HA -0.185 3.935 4.120 0.000 0.000 0.246 398 V C 2.525 178.493 176.094 -0.210 0.000 1.047 398 V CA 2.260 64.416 62.300 -0.239 0.000 1.035 398 V CB -0.299 31.260 31.823 -0.439 0.000 0.658 398 V HN 0.481 nan 8.190 nan 0.000 0.452 399 A N -0.757 121.967 122.820 -0.160 0.000 1.929 399 A HA -0.232 4.088 4.320 0.000 0.000 0.216 399 A C 2.246 179.786 177.584 -0.074 0.000 1.176 399 A CA 1.767 53.743 52.037 -0.103 0.000 0.628 399 A CB -0.649 18.321 19.000 -0.050 0.000 0.816 399 A HN 0.712 nan 8.150 nan 0.000 0.444 400 Q N -0.446 119.314 119.800 -0.067 0.000 2.124 400 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 400 Q C 1.581 177.548 176.000 -0.056 0.000 0.977 400 Q CA 1.543 57.316 55.803 -0.052 0.000 0.850 400 Q CB -0.069 28.642 28.738 -0.045 0.000 0.901 400 Q HN 0.423 nan 8.270 nan 0.000 0.429 401 K N 0.607 120.964 120.400 -0.071 0.000 2.116 401 K HA -0.054 4.266 4.320 0.000 0.000 0.203 401 K C 2.103 178.665 176.600 -0.063 0.000 1.052 401 K CA 0.440 56.686 56.287 -0.067 0.000 0.952 401 K CB -0.283 32.169 32.500 -0.079 0.000 0.729 401 K HN 0.337 nan 8.250 nan 0.000 0.446 402 I N 2.997 123.523 120.570 -0.074 0.000 2.162 402 I HA -0.256 3.914 4.170 0.000 0.000 0.238 402 I C 1.192 177.282 176.117 -0.044 0.000 1.076 402 I CA 1.993 63.257 61.300 -0.060 0.000 1.353 402 I CB -0.811 37.146 38.000 -0.071 0.000 1.063 402 I HN 0.146 nan 8.210 nan 0.000 0.408 403 D N 0.585 120.959 120.400 -0.043 0.000 2.263 403 D HA -0.145 4.495 4.640 0.000 0.000 0.208 403 D C 1.405 177.685 176.300 -0.033 0.000 0.971 403 D CA 0.969 54.949 54.000 -0.034 0.000 0.867 403 D CB -0.849 39.933 40.800 -0.030 0.000 0.929 403 D HN 0.388 nan 8.370 nan 0.000 0.492 404 S N 0.021 115.700 115.700 -0.036 0.000 3.811 404 S HA 0.359 4.829 4.470 0.000 0.000 0.205 404 S C -0.121 174.457 174.600 -0.038 0.000 1.445 404 S CA -0.843 57.336 58.200 -0.034 0.000 1.097 404 S CB -0.385 62.794 63.200 -0.034 0.000 1.350 404 S HN 0.059 nan 8.310 nan 0.000 0.471 405 V N 2.577 122.468 119.914 -0.038 0.000 2.462 405 V HA 0.362 4.482 4.120 0.000 0.000 0.288 405 V C 0.666 176.734 176.094 -0.044 0.000 1.020 405 V CA -0.580 61.693 62.300 -0.046 0.000 0.857 405 V CB 1.337 33.132 31.823 -0.048 0.000 1.013 405 V HN 0.816 nan 8.190 nan 0.000 0.431 406 T N 1.334 115.861 114.554 -0.046 0.000 2.855 406 T HA 0.038 4.388 4.350 0.000 0.000 0.314 406 T C 1.565 176.237 174.700 -0.046 0.000 1.077 406 T CA 0.737 62.812 62.100 -0.041 0.000 1.095 406 T CB 1.293 70.138 68.868 -0.039 0.000 0.987 406 T HN 0.683 nan 8.240 nan 0.000 0.546 407 S N 1.390 117.068 115.700 -0.037 0.000 2.419 407 S HA -0.071 4.399 4.470 0.000 0.000 0.233 407 S C 2.255 176.828 174.600 -0.045 0.000 1.016 407 S CA 1.190 59.369 58.200 -0.035 0.000 0.974 407 S CB -1.130 62.056 63.200 -0.024 0.000 0.786 407 S HN 0.945 nan 8.310 nan 0.000 0.492 408 A N 2.007 124.799 122.820 -0.046 0.000 1.841 408 A HA -0.095 4.225 4.320 0.000 0.000 0.214 408 A C 1.907 179.445 177.584 -0.077 0.000 1.195 408 A CA 1.746 53.753 52.037 -0.051 0.000 0.611 408 A CB -1.103 17.871 19.000 -0.044 0.000 0.835 408 A HN 0.597 nan 8.150 nan 0.000 0.443 409 D N 0.057 120.404 120.400 -0.089 0.000 2.160 409 D HA -0.191 4.449 4.640 0.000 0.000 0.189 409 D C 2.089 178.278 176.300 -0.185 0.000 1.003 409 D CA 1.923 55.844 54.000 -0.131 0.000 0.846 409 D CB -0.917 39.809 40.800 -0.124 0.000 0.949 409 D HN 0.214 nan 8.370 nan 0.000 0.446 410 V N 1.201 121.021 119.914 -0.156 0.000 2.231 410 V HA -0.259 3.861 4.120 0.000 0.000 0.248 410 V C 2.810 178.810 176.094 -0.156 0.000 1.054 410 V CA 1.587 63.784 62.300 -0.171 0.000 1.015 410 V CB -0.714 31.054 31.823 -0.092 0.000 0.638 410 V HN 0.065 nan 8.190 nan 0.000 0.444 411 V N 0.648 120.505 119.914 -0.094 0.000 2.469 411 V HA -0.263 3.857 4.120 0.000 0.000 0.251 411 V C 2.272 178.323 176.094 -0.071 0.000 1.064 411 V CA 2.079 64.343 62.300 -0.059 0.000 1.066 411 V CB -0.979 30.823 31.823 -0.035 0.000 0.667 411 V HN 0.576 nan 8.190 nan 0.000 0.461 412 N N 0.642 119.276 118.700 -0.111 0.000 2.106 412 N HA -0.084 4.656 4.740 0.000 0.000 0.188 412 N C 2.038 177.450 175.510 -0.163 0.000 1.029 412 N CA 1.669 54.653 53.050 -0.111 0.000 0.848 412 N CB -0.552 37.862 38.487 -0.121 0.000 1.007 412 N HN 0.471 nan 8.380 nan 0.000 0.423 413 A N 1.455 124.065 122.820 -0.351 0.000 1.884 413 A HA -0.153 4.167 4.320 0.000 0.000 0.219 413 A C 2.406 179.876 177.584 -0.189 0.000 1.197 413 A CA 2.500 54.143 52.037 -0.657 0.000 0.637 413 A CB -1.098 17.153 19.000 -1.247 0.000 0.827 413 A HN 0.347 nan 8.150 nan 0.000 0.450 414 A N -0.560 122.198 122.820 -0.102 0.000 1.948 414 A HA -0.222 4.098 4.320 0.000 0.000 0.220 414 A C 2.130 179.830 177.584 0.192 0.000 1.177 414 A CA 2.014 54.109 52.037 0.095 0.000 0.636 414 A CB -0.461 18.576 19.000 0.061 0.000 0.815 414 A HN 0.602 nan 8.150 nan 0.000 0.449 415 K N -0.572 119.885 120.400 0.096 0.000 2.057 415 K HA -0.126 4.194 4.320 0.000 0.000 0.206 415 K C 2.182 178.855 176.600 0.122 0.000 1.050 415 K CA 1.420 57.766 56.287 0.099 0.000 0.935 415 K CB -0.179 32.344 32.500 0.039 0.000 0.715 415 K HN 0.500 nan 8.250 nan 0.000 0.439 416 K N 0.574 121.045 120.400 0.119 0.000 2.218 416 K HA -0.205 4.115 4.320 0.000 0.000 0.205 416 K C 1.934 178.648 176.600 0.189 0.000 1.046 416 K CA 1.274 57.645 56.287 0.140 0.000 0.933 416 K CB -0.121 32.495 32.500 0.194 0.000 0.728 416 K HN 0.079 nan 8.250 nan 0.000 0.454 417 F N 0.554 120.606 119.950 0.170 0.000 2.118 417 F HA -0.119 4.408 4.527 0.000 0.000 0.293 417 F C 1.664 177.550 175.800 0.144 0.000 1.102 417 F CA 1.084 59.210 58.000 0.209 0.000 1.247 417 F CB -0.271 38.938 39.000 0.349 0.000 1.017 417 F HN -0.217 nan 8.300 nan 0.000 0.475 418 V N 0.549 120.546 119.914 0.139 0.000 2.594 418 V HA -0.247 3.873 4.120 0.000 0.000 0.253 418 V C 2.413 178.455 176.094 -0.087 0.000 1.069 418 V CA 1.876 64.180 62.300 0.007 0.000 1.082 418 V CB -1.362 30.557 31.823 0.161 0.000 0.680 418 V HN 0.596 nan 8.190 nan 0.000 0.469 419 S N 0.039 115.706 115.700 -0.055 0.000 2.475 419 S HA 0.214 4.684 4.470 0.000 0.000 0.224 419 S C 1.376 175.917 174.600 -0.098 0.000 1.042 419 S CA 0.391 58.557 58.200 -0.057 0.000 0.935 419 S CB -0.275 62.914 63.200 -0.019 0.000 0.801 419 S HN 0.557 nan 8.310 nan 0.000 0.509 420 G N 1.575 110.299 108.800 -0.127 0.000 2.594 420 G HA2 0.294 4.254 3.960 0.000 0.000 0.243 420 G HA3 0.294 4.254 3.960 0.000 0.000 0.243 420 G C -0.553 174.228 174.900 -0.198 0.000 1.229 420 G CA -0.652 44.351 45.100 -0.161 0.000 0.843 420 G HN 0.498 nan 8.290 nan 0.000 0.578 421 K N 0.628 120.913 120.400 -0.191 0.000 2.379 421 K HA 0.178 4.498 4.320 0.000 0.000 0.284 421 K C 0.081 176.631 176.600 -0.083 0.000 1.044 421 K CA 0.049 56.264 56.287 -0.119 0.000 0.974 421 K CB 0.286 32.756 32.500 -0.051 0.000 0.962 421 K HN 0.377 nan 8.250 nan 0.000 0.474 422 K N 1.678 122.029 120.400 -0.082 0.000 2.118 422 K HA 0.254 4.574 4.320 0.000 0.000 0.254 422 K C -0.748 175.817 176.600 -0.058 0.000 0.961 422 K CA -0.804 55.444 56.287 -0.065 0.000 0.876 422 K CB 1.762 34.161 32.500 -0.167 0.000 1.077 422 K HN 0.679 nan 8.250 nan 0.000 0.440 423 S N 1.852 117.507 115.700 -0.076 0.000 2.536 423 S HA 0.680 5.150 4.470 0.000 0.000 0.298 423 S C -0.656 173.825 174.600 -0.199 0.000 1.083 423 S CA -0.977 57.094 58.200 -0.216 0.000 0.995 423 S CB 1.406 64.408 63.200 -0.329 0.000 1.058 423 S HN 0.684 nan 8.310 nan 0.000 0.488 424 M N 1.906 121.371 119.600 -0.225 0.000 2.550 424 M HA 0.756 5.236 4.480 0.000 0.000 0.292 424 M C -2.115 174.068 176.300 -0.196 0.000 1.221 424 M CA -0.703 54.469 55.300 -0.213 0.000 0.873 424 M CB 2.196 34.682 32.600 -0.190 0.000 1.727 424 M HN 1.064 nan 8.290 nan 0.000 0.459 425 A N 2.528 125.230 122.820 -0.196 0.000 2.459 425 A HA 0.935 5.255 4.320 0.000 0.000 0.296 425 A C -1.727 175.755 177.584 -0.170 0.000 1.039 425 A CA -0.288 51.659 52.037 -0.151 0.000 0.698 425 A CB 1.497 20.435 19.000 -0.103 0.000 1.261 425 A HN 1.169 nan 8.150 nan 0.000 0.405 426 A N 1.269 124.005 122.820 -0.140 0.000 2.549 426 A HA 0.938 5.258 4.320 0.000 0.000 0.297 426 A C -0.335 177.202 177.584 -0.079 0.000 1.061 426 A CA 0.109 52.068 52.037 -0.131 0.000 0.690 426 A CB 1.462 20.366 19.000 -0.160 0.000 1.287 426 A HN 2.294 nan 8.150 nan 0.000 0.402 427 S N 0.437 116.116 115.700 -0.035 0.000 2.549 427 S HA 0.976 5.446 4.470 0.000 0.000 0.280 427 S C 0.033 174.651 174.600 0.031 0.000 1.109 427 S CA 0.141 58.337 58.200 -0.006 0.000 0.905 427 S CB 1.446 64.653 63.200 0.012 0.000 1.081 427 S HN 2.834 nan 8.310 nan 0.000 0.477 428 G N 1.148 109.956 108.800 0.012 0.000 2.298 428 G HA2 0.083 4.043 3.960 0.000 0.000 0.309 428 G HA3 0.083 4.043 3.960 0.000 0.000 0.309 428 G C -1.593 173.299 174.900 -0.013 0.000 1.279 428 G CA -0.354 44.769 45.100 0.039 0.000 1.042 428 G HN 0.857 nan 8.290 nan 0.000 0.480 429 D N 1.469 121.870 120.400 0.002 0.000 2.508 429 D HA 0.256 4.896 4.640 0.000 0.000 0.224 429 D C 1.805 178.088 176.300 -0.030 0.000 1.171 429 D CA -0.231 53.758 54.000 -0.019 0.000 1.006 429 D CB -0.296 40.499 40.800 -0.008 0.000 1.073 429 D HN 0.395 nan 8.370 nan 0.000 0.513 430 L N 1.988 123.182 121.223 -0.048 0.000 2.749 430 L HA 0.065 4.405 4.340 0.000 0.000 0.245 430 L C 2.321 179.153 176.870 -0.064 0.000 1.156 430 L CA 0.092 54.885 54.840 -0.078 0.000 0.890 430 L CB -0.319 41.665 42.059 -0.124 0.000 1.036 430 L HN 0.325 nan 8.230 nan 0.000 0.441 431 G N -0.392 108.388 108.800 -0.033 0.000 2.479 431 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 431 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 431 G C 1.434 176.332 174.900 -0.003 0.000 1.115 431 G CA 0.852 45.946 45.100 -0.010 0.000 0.757 431 G HN 0.430 nan 8.290 nan 0.000 0.560 432 S N -0.486 115.201 115.700 -0.022 0.000 2.701 432 S HA 0.182 4.652 4.470 0.000 0.000 0.242 432 S C 0.366 174.953 174.600 -0.022 0.000 1.025 432 S CA -0.345 57.847 58.200 -0.013 0.000 1.016 432 S CB 0.855 64.040 63.200 -0.026 0.000 0.977 432 S HN 0.230 nan 8.310 nan 0.000 0.546 433 T N 5.494 120.012 114.554 -0.059 0.000 2.794 433 T HA 0.311 4.661 4.350 0.000 0.000 0.296 433 T C -2.360 172.269 174.700 -0.118 0.000 0.949 433 T CA -1.097 60.947 62.100 -0.094 0.000 1.101 433 T CB 0.951 69.733 68.868 -0.143 0.000 0.905 433 T HN 0.135 nan 8.240 nan 0.000 0.516 434 P HA 0.307 nan 4.420 nan 0.000 0.274 434 P C -0.788 176.488 177.300 -0.040 0.000 1.231 434 P CA -0.557 62.562 63.100 0.032 0.000 0.790 434 P CB 0.581 32.318 31.700 0.062 0.000 0.951 435 F N 0.673 120.612 119.950 -0.018 0.000 2.371 435 F HA 0.120 4.647 4.527 0.000 0.000 0.329 435 F C 1.966 177.747 175.800 -0.032 0.000 1.107 435 F CA -0.488 57.493 58.000 -0.031 0.000 1.137 435 F CB 0.011 38.993 39.000 -0.029 0.000 1.214 435 F HN 0.119 nan 8.300 nan 0.000 0.536 436 L N 1.809 123.099 121.223 0.113 0.000 2.151 436 L HA -0.246 4.094 4.340 0.000 0.000 0.215 436 L C 1.965 178.864 176.870 0.048 0.000 1.084 436 L CA 1.830 56.692 54.840 0.036 0.000 0.764 436 L CB -0.870 41.173 42.059 -0.025 0.000 0.891 436 L HN 0.700 nan 8.230 nan 0.000 0.435 437 D N -1.763 118.682 120.400 0.075 0.000 2.325 437 D HA -0.087 4.553 4.640 0.000 0.000 0.234 437 D C 0.625 176.950 176.300 0.043 0.000 1.122 437 D CA 0.261 54.283 54.000 0.037 0.000 0.850 437 D CB -0.029 40.778 40.800 0.011 0.000 0.921 437 D HN 0.560 nan 8.370 nan 0.000 0.513 438 E N 0.168 120.411 120.200 0.072 0.000 2.676 438 E HA 0.238 4.588 4.350 0.000 0.000 0.222 438 E C 0.475 177.112 176.600 0.062 0.000 0.968 438 E CA -0.217 56.222 56.400 0.065 0.000 1.090 438 E CB 1.169 30.926 29.700 0.095 0.000 1.066 438 E HN 0.233 nan 8.360 nan 0.000 0.496 439 L N 0.000 121.261 121.223 0.063 0.000 2.949 439 L HA 0.000 4.340 4.340 0.000 0.000 0.249 439 L CA 0.000 54.885 54.840 0.075 0.000 0.813 439 L CB 0.000 42.120 42.059 0.101 0.000 0.961 439 L HN 0.000 nan 8.230 nan 0.000 0.502