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 3h1i_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 0.000 177.185 177.300 -0.192 0.000 1.155 19 P CA 0.000 62.937 63.100 -0.271 0.000 0.800 19 P CB 0.000 31.531 31.700 -0.281 0.000 0.726 20 G N 1.913 110.649 108.800 -0.107 0.000 3.164 20 G HA2 -0.045 3.915 3.960 0.000 0.000 0.708 20 G HA3 -0.045 3.915 3.960 0.000 0.000 0.708 20 G C 0.415 175.342 174.900 0.046 0.000 0.965 20 G CA 0.513 45.596 45.100 -0.029 0.000 0.779 20 G HN 0.935 nan 8.290 nan 0.000 1.074 21 A N -0.814 122.045 122.820 0.066 0.000 2.318 21 A HA 0.689 5.009 4.320 0.000 0.000 0.324 21 A C 0.415 178.062 177.584 0.106 0.000 1.170 21 A CA -0.126 51.973 52.037 0.103 0.000 0.810 21 A CB 1.105 20.143 19.000 0.064 0.000 1.198 21 A HN 0.602 nan 8.150 nan 0.000 0.484 22 E N 0.816 121.098 120.200 0.137 0.000 4.145 22 E HA 0.279 4.629 4.350 0.000 0.000 0.483 22 E C -0.906 175.715 176.600 0.035 0.000 0.739 22 E CA -0.515 55.944 56.400 0.098 0.000 2.968 22 E CB 0.417 30.181 29.700 0.107 0.000 2.129 22 E HN 0.712 nan 8.360 nan 0.000 0.614 23 D N 0.241 120.640 120.400 -0.001 0.000 2.645 23 D HA 0.212 4.852 4.640 0.000 0.000 0.228 23 D C -1.157 175.090 176.300 -0.088 0.000 1.148 23 D CA -0.595 53.385 54.000 -0.034 0.000 0.860 23 D CB 2.142 42.929 40.800 -0.023 0.000 1.548 23 D HN 0.040 nan 8.370 nan 0.000 0.460 24 L N 2.453 123.599 121.223 -0.127 0.000 2.404 24 L HA 0.199 4.539 4.340 0.000 0.000 0.277 24 L C 0.236 176.964 176.870 -0.235 0.000 1.184 24 L CA 0.212 54.925 54.840 -0.211 0.000 1.013 24 L CB -0.448 41.404 42.059 -0.345 0.000 1.318 24 L HN 0.218 nan 8.230 nan 0.000 0.435 25 E N 4.433 124.452 120.200 -0.301 0.000 2.392 25 E HA 0.335 4.685 4.350 0.000 0.000 0.256 25 E C -0.327 175.955 176.600 -0.530 0.000 1.145 25 E CA -0.252 55.882 56.400 -0.442 0.000 0.929 25 E CB 1.620 30.930 29.700 -0.651 0.000 0.998 25 E HN 0.605 nan 8.360 nan 0.000 0.442 26 I N 1.434 121.761 120.570 -0.405 0.000 2.646 26 I HA 0.083 4.253 4.170 0.000 0.000 0.265 26 I C -0.835 175.289 176.117 0.011 0.000 1.350 26 I CA -0.096 61.111 61.300 -0.154 0.000 0.990 26 I CB 0.601 38.555 38.000 -0.077 0.000 1.352 26 I HN 0.444 nan 8.210 nan 0.000 0.509 27 T N 4.089 118.773 114.554 0.216 0.000 2.701 27 T HA 0.154 4.505 4.350 0.000 0.000 0.303 27 T C 0.512 175.272 174.700 0.100 0.000 1.030 27 T CA -0.286 61.925 62.100 0.186 0.000 1.010 27 T CB 0.889 69.909 68.868 0.253 0.000 1.007 27 T HN 0.549 nan 8.240 nan 0.000 0.532 28 K N 0.494 120.932 120.400 0.064 0.000 3.307 28 K HA 0.271 4.591 4.320 0.000 0.000 0.188 28 K C -0.179 176.438 176.600 0.029 0.000 1.063 28 K CA -0.170 56.141 56.287 0.040 0.000 0.949 28 K CB -0.168 32.350 32.500 0.031 0.000 0.707 28 K HN 0.530 nan 8.250 nan 0.000 0.441 29 L N 1.436 122.675 121.223 0.027 0.000 4.043 29 L HA -0.238 4.102 4.340 0.000 0.000 0.522 29 L C -0.915 175.965 176.870 0.016 0.000 1.244 29 L CA -0.120 54.731 54.840 0.018 0.000 0.630 29 L CB -0.017 42.050 42.059 0.013 0.000 0.715 29 L HN 0.317 nan 8.230 nan 0.000 0.979 30 P HA -0.230 nan 4.420 nan 0.000 0.215 30 P C 0.940 178.247 177.300 0.011 0.000 1.163 30 P CA 2.460 65.566 63.100 0.011 0.000 0.894 30 P CB -0.354 31.351 31.700 0.009 0.000 0.791 31 N N -0.469 118.237 118.700 0.011 0.000 2.025 31 N HA -0.110 4.630 4.740 0.000 0.000 0.194 31 N C 1.604 177.122 175.510 0.013 0.000 1.044 31 N CA 1.633 54.690 53.050 0.011 0.000 0.851 31 N CB -0.691 37.803 38.487 0.011 0.000 1.036 31 N HN 0.320 nan 8.380 nan 0.000 0.422 32 G N -0.347 108.461 108.800 0.014 0.000 3.732 32 G HA2 -0.011 3.949 3.960 0.000 0.000 0.220 32 G HA3 -0.011 3.949 3.960 0.000 0.000 0.220 32 G C -0.608 174.301 174.900 0.014 0.000 0.903 32 G CA -0.366 44.743 45.100 0.014 0.000 0.896 32 G HN 0.265 nan 8.290 nan 0.000 0.685 33 L N 2.313 123.544 121.223 0.014 0.000 2.380 33 L HA 0.753 5.093 4.340 0.000 0.000 0.273 33 L C 0.152 177.033 176.870 0.017 0.000 1.138 33 L CA -0.503 54.346 54.840 0.014 0.000 0.832 33 L CB 0.530 42.598 42.059 0.014 0.000 1.124 33 L HN 0.139 nan 8.230 nan 0.000 0.454 34 I N 5.602 126.183 120.570 0.018 0.000 2.607 34 I HA 0.429 4.599 4.170 0.000 0.000 0.305 34 I C -0.545 175.589 176.117 0.028 0.000 0.995 34 I CA -0.578 60.735 61.300 0.022 0.000 1.148 34 I CB 1.666 39.671 38.000 0.009 0.000 1.323 34 I HN 0.473 nan 8.210 nan 0.000 0.461 35 I N 4.312 124.916 120.570 0.056 0.000 2.497 35 I HA 0.417 4.587 4.170 0.000 0.000 0.284 35 I C -0.417 175.806 176.117 0.177 0.000 1.060 35 I CA -0.455 60.893 61.300 0.080 0.000 1.071 35 I CB 1.864 39.872 38.000 0.014 0.000 1.216 35 I HN 0.579 nan 8.210 nan 0.000 0.442 36 A N 4.621 127.493 122.820 0.087 0.000 2.786 36 A HA 0.604 4.924 4.320 0.000 0.000 0.346 36 A C 0.177 177.783 177.584 0.036 0.000 1.265 36 A CA -0.431 51.627 52.037 0.034 0.000 0.858 36 A CB 0.377 19.339 19.000 -0.064 0.000 1.118 36 A HN 0.688 nan 8.150 nan 0.000 0.482 37 S N 1.518 117.304 115.700 0.144 0.000 2.616 37 S HA 0.769 5.239 4.470 0.000 0.000 0.277 37 S C -0.607 173.978 174.600 -0.025 0.000 1.234 37 S CA -0.486 57.774 58.200 0.099 0.000 1.028 37 S CB 1.415 64.750 63.200 0.224 0.000 0.988 37 S HN 1.601 nan 8.310 nan 0.000 0.522 38 L N 1.558 122.749 121.223 -0.054 0.000 2.676 38 L HA 0.591 4.931 4.340 0.000 0.000 0.262 38 L C -0.972 175.830 176.870 -0.113 0.000 0.965 38 L CA -0.365 54.417 54.840 -0.097 0.000 0.920 38 L CB 1.694 43.686 42.059 -0.111 0.000 1.260 38 L HN 0.890 nan 8.230 nan 0.000 0.422 39 E N 3.332 123.434 120.200 -0.163 0.000 2.290 39 E HA 0.348 4.699 4.350 0.000 0.000 0.277 39 E C 0.106 176.557 176.600 -0.248 0.000 1.035 39 E CA 0.385 56.603 56.400 -0.303 0.000 0.873 39 E CB 0.720 30.127 29.700 -0.489 0.000 1.029 39 E HN 0.656 nan 8.360 nan 0.000 0.419 40 N N 4.607 123.188 118.700 -0.198 0.000 2.184 40 N HA -0.004 4.736 4.740 0.000 0.000 0.234 40 N C -0.489 175.098 175.510 0.127 0.000 1.282 40 N CA -0.350 52.700 53.050 -0.000 0.000 0.877 40 N CB -0.488 38.004 38.487 0.008 0.000 1.184 40 N HN 0.530 nan 8.380 nan 0.000 0.510 41 F N 0.406 120.355 119.950 -0.002 0.000 3.097 41 F HA -0.259 4.268 4.527 0.000 0.000 0.278 41 F C 0.662 176.461 175.800 -0.001 0.000 0.917 41 F CA 0.614 58.613 58.000 -0.002 0.000 0.962 41 F CB -2.123 36.875 39.000 -0.003 0.000 0.964 41 F HN 0.111 nan 8.300 nan 0.000 0.668 42 S N 0.981 116.739 115.700 0.096 0.000 2.586 42 S HA 0.362 4.832 4.470 0.000 0.000 0.274 42 S C -0.409 174.223 174.600 0.053 0.000 1.281 42 S CA -1.102 57.141 58.200 0.070 0.000 1.035 42 S CB 1.184 64.408 63.200 0.040 0.000 0.962 42 S HN 0.045 nan 8.310 nan 0.000 0.512 43 P HA 0.044 nan 4.420 nan 0.000 0.225 43 P C -0.147 177.170 177.300 0.029 0.000 1.148 43 P CA 0.555 63.678 63.100 0.039 0.000 0.779 43 P CB -0.009 31.713 31.700 0.036 0.000 0.780 44 A N 0.030 122.866 122.820 0.027 0.000 2.273 44 A HA 0.525 4.845 4.320 0.000 0.000 0.315 44 A C 0.365 177.960 177.584 0.017 0.000 1.256 44 A CA -0.326 51.726 52.037 0.025 0.000 0.851 44 A CB 0.607 19.624 19.000 0.027 0.000 1.172 44 A HN 0.004 nan 8.150 nan 0.000 0.508 45 S N 1.203 116.912 115.700 0.015 0.000 2.669 45 S HA 0.717 5.187 4.470 0.000 0.000 0.270 45 S C 0.325 174.939 174.600 0.023 0.000 1.225 45 S CA -0.632 57.572 58.200 0.008 0.000 0.991 45 S CB 0.847 64.048 63.200 0.001 0.000 0.987 45 S HN 0.725 nan 8.310 nan 0.000 0.552 46 R N 0.982 121.498 120.500 0.026 0.000 3.207 46 R HA 0.249 4.589 4.340 0.000 0.000 0.238 46 R C -1.801 174.534 176.300 0.058 0.000 1.724 46 R CA -0.275 55.850 56.100 0.043 0.000 1.079 46 R CB -0.165 30.161 30.300 0.043 0.000 1.503 46 R HN 0.466 nan 8.270 nan 0.000 0.471 47 I N 1.449 122.053 120.570 0.056 0.000 2.945 47 I HA 0.541 4.711 4.170 0.000 0.000 0.292 47 I C 0.952 177.127 176.117 0.097 0.000 1.093 47 I CA 0.183 61.525 61.300 0.071 0.000 1.336 47 I CB 1.541 39.566 38.000 0.042 0.000 1.435 47 I HN 0.643 nan 8.210 nan 0.000 0.593 48 G N 2.651 111.537 108.800 0.143 0.000 2.750 48 G HA2 0.509 4.469 3.960 0.000 0.000 0.298 48 G HA3 0.509 4.469 3.960 0.000 0.000 0.298 48 G C -1.874 173.143 174.900 0.196 0.000 1.412 48 G CA -0.465 44.705 45.100 0.116 0.000 1.078 48 G HN 0.324 nan 8.290 nan 0.000 0.573 49 V N 3.068 123.020 119.914 0.062 0.000 2.288 49 V HA 0.367 4.487 4.120 0.000 0.000 0.266 49 V C -0.541 175.576 176.094 0.039 0.000 1.048 49 V CA -0.624 61.737 62.300 0.101 0.000 0.842 49 V CB -0.298 31.533 31.823 0.013 0.000 1.064 49 V HN 0.498 nan 8.190 nan 0.000 0.472 50 F N 4.986 124.939 119.950 0.005 0.000 2.412 50 F HA 0.568 5.095 4.527 0.000 0.000 0.348 50 F C 0.415 176.170 175.800 -0.076 0.000 1.102 50 F CA -0.617 57.384 58.000 0.001 0.000 1.196 50 F CB 0.554 39.562 39.000 0.014 0.000 1.144 50 F HN 0.220 nan 8.300 nan 0.000 0.541 51 I N 2.210 122.792 120.570 0.021 0.000 2.828 51 I HA 0.281 4.451 4.170 0.000 0.000 0.302 51 I C 0.274 176.345 176.117 -0.077 0.000 1.101 51 I CA -1.015 60.190 61.300 -0.158 0.000 1.031 51 I CB 2.419 40.070 38.000 -0.581 0.000 1.231 51 I HN 0.468 nan 8.210 nan 0.000 0.427 52 K N 3.249 123.593 120.400 -0.093 0.000 2.911 52 K HA 0.360 4.680 4.320 0.000 0.000 0.239 52 K C 0.147 176.640 176.600 -0.177 0.000 1.090 52 K CA -0.156 56.114 56.287 -0.028 0.000 1.225 52 K CB 0.191 32.705 32.500 0.024 0.000 1.087 52 K HN 0.647 nan 8.250 nan 0.000 0.464 53 A N 0.188 122.896 122.820 -0.186 0.000 2.239 53 A HA 0.862 5.182 4.320 0.000 0.000 0.303 53 A C 0.486 178.099 177.584 0.048 0.000 1.114 53 A CA 0.045 51.952 52.037 -0.217 0.000 0.871 53 A CB 0.813 19.933 19.000 0.200 0.000 1.201 53 A HN 0.383 nan 8.150 nan 0.000 0.506 54 G N -2.109 106.859 108.800 0.280 0.000 2.343 54 G HA2 0.440 4.400 3.960 0.000 0.000 0.289 54 G HA3 0.440 4.400 3.960 0.000 0.000 0.289 54 G C 0.115 175.282 174.900 0.445 0.000 1.295 54 G CA 0.444 45.757 45.100 0.355 0.000 0.869 54 G HN 1.733 nan 8.290 nan 0.000 0.522 55 S N -1.180 114.665 115.700 0.242 0.000 2.679 55 S HA 0.131 4.601 4.470 0.000 0.000 0.233 55 S C 1.540 176.224 174.600 0.140 0.000 0.951 55 S CA 0.689 58.986 58.200 0.160 0.000 0.973 55 S CB -0.118 63.097 63.200 0.024 0.000 0.778 55 S HN 0.941 nan 8.310 nan 0.000 0.477 56 R N -0.790 119.831 120.500 0.201 0.000 2.279 56 R HA 0.239 4.579 4.340 0.000 0.000 0.195 56 R C 0.494 176.780 176.300 -0.024 0.000 0.905 56 R CA 0.017 56.113 56.100 -0.007 0.000 1.044 56 R CB -0.630 29.559 30.300 -0.184 0.000 1.056 56 R HN 0.423 nan 8.270 nan 0.000 0.535 57 Y N 2.106 122.491 120.300 0.141 0.000 2.502 57 Y HA 0.254 4.804 4.550 0.000 0.000 0.295 57 Y C -0.054 175.979 175.900 0.222 0.000 1.193 57 Y CA -0.249 57.936 58.100 0.142 0.000 1.295 57 Y CB -0.140 38.369 38.460 0.081 0.000 1.059 57 Y HN 0.102 nan 8.280 nan 0.000 0.514 58 E N 0.189 120.585 120.200 0.327 0.000 2.227 58 E HA 0.247 4.597 4.350 0.000 0.000 0.282 58 E C -0.159 176.526 176.600 0.142 0.000 1.015 58 E CA -0.208 56.339 56.400 0.245 0.000 0.823 58 E CB 0.991 30.788 29.700 0.162 0.000 1.081 58 E HN 0.074 nan 8.360 nan 0.000 0.396 59 T N 1.174 115.807 114.554 0.131 0.000 2.944 59 T HA 0.036 4.386 4.350 0.000 0.000 0.284 59 T C 1.227 175.977 174.700 0.083 0.000 1.010 59 T CA -0.623 61.531 62.100 0.091 0.000 1.025 59 T CB 1.481 70.401 68.868 0.087 0.000 1.079 59 T HN 0.447 nan 8.240 nan 0.000 0.516 60 T N 0.559 115.158 114.554 0.074 0.000 3.077 60 T HA -0.028 4.322 4.350 0.000 0.000 0.269 60 T C 1.701 176.465 174.700 0.107 0.000 1.146 60 T CA 1.181 63.335 62.100 0.090 0.000 1.091 60 T CB -0.524 68.389 68.868 0.075 0.000 0.892 60 T HN 0.623 nan 8.240 nan 0.000 0.533 61 A N 1.749 124.623 122.820 0.090 0.000 2.044 61 A HA 0.159 4.479 4.320 0.000 0.000 0.213 61 A C 1.607 179.242 177.584 0.085 0.000 1.169 61 A CA 0.749 52.840 52.037 0.090 0.000 0.724 61 A CB 0.021 19.066 19.000 0.076 0.000 0.840 61 A HN 0.644 nan 8.150 nan 0.000 0.463 62 N N 0.225 118.975 118.700 0.083 0.000 2.497 62 N HA 0.214 4.954 4.740 0.000 0.000 0.284 62 N C -0.385 175.139 175.510 0.024 0.000 1.459 62 N CA -0.304 52.785 53.050 0.064 0.000 0.899 62 N CB -0.533 38.024 38.487 0.117 0.000 1.316 62 N HN 0.291 nan 8.380 nan 0.000 0.500 63 L N 0.095 121.321 121.223 0.005 0.000 2.477 63 L HA 0.054 4.394 4.340 0.000 0.000 0.289 63 L C 1.916 178.733 176.870 -0.088 0.000 1.279 63 L CA 1.333 56.155 54.840 -0.030 0.000 0.825 63 L CB -0.026 42.000 42.059 -0.056 0.000 1.085 63 L HN 0.457 nan 8.230 nan 0.000 0.548 64 G N -0.356 108.401 108.800 -0.072 0.000 2.485 64 G HA2 -0.466 3.494 3.960 0.000 0.000 0.255 64 G HA3 -0.466 3.494 3.960 0.000 0.000 0.255 64 G C 1.184 176.008 174.900 -0.127 0.000 0.992 64 G CA 1.360 46.420 45.100 -0.067 0.000 0.643 64 G HN 0.776 nan 8.290 nan 0.000 0.565 65 T N 0.382 114.820 114.554 -0.193 0.000 2.848 65 T HA 0.021 4.371 4.350 0.000 0.000 0.269 65 T C 2.573 177.001 174.700 -0.455 0.000 1.081 65 T CA 2.609 64.533 62.100 -0.294 0.000 1.125 65 T CB -0.475 68.233 68.868 -0.267 0.000 0.848 65 T HN 1.308 nan 8.240 nan 0.000 0.503 66 A N 0.470 123.010 122.820 -0.466 0.000 1.828 66 A HA -0.087 4.233 4.320 0.000 0.000 0.215 66 A C 1.983 179.487 177.584 -0.134 0.000 1.203 66 A CA 2.149 53.924 52.037 -0.438 0.000 0.614 66 A CB -1.574 17.313 19.000 -0.189 0.000 0.844 66 A HN 0.827 nan 8.150 nan 0.000 0.445 67 H N -1.031 117.951 119.070 -0.147 0.000 2.278 67 H HA -0.266 4.290 4.556 0.000 0.000 0.287 67 H C 2.029 177.290 175.328 -0.112 0.000 1.107 67 H CA 1.923 57.930 56.048 -0.069 0.000 1.192 67 H CB -0.168 29.585 29.762 -0.016 0.000 1.346 67 H HN 0.342 nan 8.280 nan 0.000 0.478 68 L N 0.669 121.820 121.223 -0.120 0.000 1.970 68 L HA -0.176 4.164 4.340 0.000 0.000 0.212 68 L C 2.561 179.302 176.870 -0.215 0.000 1.071 68 L CA 1.822 56.515 54.840 -0.245 0.000 0.751 68 L CB -1.105 40.777 42.059 -0.295 0.000 0.889 68 L HN 0.481 nan 8.230 nan 0.000 0.432 69 L N -0.047 121.034 121.223 -0.236 0.000 2.089 69 L HA -0.277 4.063 4.340 0.000 0.000 0.213 69 L C 2.690 179.528 176.870 -0.053 0.000 1.079 69 L CA 2.284 57.002 54.840 -0.202 0.000 0.758 69 L CB -0.791 41.188 42.059 -0.134 0.000 0.891 69 L HN 0.435 nan 8.230 nan 0.000 0.433 70 R N -0.742 119.740 120.500 -0.029 0.000 2.081 70 R HA -0.128 4.212 4.340 0.000 0.000 0.235 70 R C 2.182 178.425 176.300 -0.095 0.000 1.131 70 R CA 1.940 58.008 56.100 -0.054 0.000 0.960 70 R CB -0.275 30.019 30.300 -0.009 0.000 0.856 70 R HN 0.535 nan 8.270 nan 0.000 0.436 71 L N -0.251 120.928 121.223 -0.074 0.000 2.179 71 L HA 0.090 4.430 4.340 0.000 0.000 0.208 71 L C 2.413 179.216 176.870 -0.111 0.000 1.096 71 L CA 0.774 55.557 54.840 -0.094 0.000 0.779 71 L CB -0.523 41.475 42.059 -0.102 0.000 0.922 71 L HN 0.233 nan 8.230 nan 0.000 0.443 72 A N 0.679 123.409 122.820 -0.149 0.000 2.259 72 A HA -0.109 4.211 4.320 0.000 0.000 0.212 72 A C 2.393 179.956 177.584 -0.036 0.000 1.178 72 A CA 1.221 53.153 52.037 -0.175 0.000 0.734 72 A CB -0.519 18.235 19.000 -0.411 0.000 0.774 72 A HN 0.531 nan 8.150 nan 0.000 0.481 73 S N 1.718 117.425 115.700 0.012 0.000 2.380 73 S HA -0.180 4.290 4.470 0.000 0.000 0.229 73 S C -0.129 174.527 174.600 0.093 0.000 1.050 73 S CA 1.594 59.858 58.200 0.108 0.000 1.100 73 S CB -2.074 61.128 63.200 0.003 0.000 0.984 73 S HN 0.640 nan 8.310 nan 0.000 0.434 74 P HA 0.091 nan 4.420 nan 0.000 0.236 74 P C 0.148 177.470 177.300 0.037 0.000 1.172 74 P CA 0.378 63.488 63.100 0.018 0.000 0.759 74 P CB -0.302 31.387 31.700 -0.019 0.000 0.843 75 L N 1.238 122.489 121.223 0.046 0.000 2.453 75 L HA 0.069 4.410 4.340 0.000 0.000 0.272 75 L C 1.146 178.065 176.870 0.081 0.000 1.182 75 L CA -0.347 54.522 54.840 0.049 0.000 0.858 75 L CB -0.088 41.990 42.059 0.032 0.000 1.120 75 L HN -0.007 nan 8.230 nan 0.000 0.474 76 T N -0.290 114.299 114.554 0.059 0.000 2.902 76 T HA 0.069 4.419 4.350 0.000 0.000 0.317 76 T C 0.315 175.046 174.700 0.052 0.000 1.064 76 T CA -0.164 61.975 62.100 0.066 0.000 1.130 76 T CB 0.190 69.091 68.868 0.054 0.000 1.073 76 T HN 0.820 nan 8.240 nan 0.000 0.524 77 T N -0.889 113.700 114.554 0.059 0.000 2.762 77 T HA 0.487 4.837 4.350 0.000 0.000 0.272 77 T C 0.838 175.553 174.700 0.025 0.000 0.982 77 T CA -1.192 60.924 62.100 0.028 0.000 1.013 77 T CB 1.531 70.429 68.868 0.050 0.000 1.309 77 T HN 0.518 nan 8.240 nan 0.000 0.572 78 K N -0.497 119.908 120.400 0.009 0.000 2.432 78 K HA 0.183 4.503 4.320 0.000 0.000 0.196 78 K C 1.604 178.221 176.600 0.028 0.000 1.038 78 K CA 0.794 57.088 56.287 0.013 0.000 0.986 78 K CB -0.087 32.411 32.500 -0.003 0.000 0.782 78 K HN 0.766 nan 8.250 nan 0.000 0.485 79 G N -0.292 108.530 108.800 0.037 0.000 3.146 79 G HA2 0.330 4.290 3.960 0.000 0.000 0.238 79 G HA3 0.330 4.290 3.960 0.000 0.000 0.238 79 G C -0.381 174.559 174.900 0.066 0.000 1.022 79 G CA -0.012 45.112 45.100 0.040 0.000 0.880 79 G HN 0.176 nan 8.290 nan 0.000 0.533 80 A N 0.846 123.727 122.820 0.102 0.000 2.375 80 A HA 0.670 4.990 4.320 0.000 0.000 0.295 80 A C 0.020 177.707 177.584 0.172 0.000 1.066 80 A CA -0.272 51.873 52.037 0.180 0.000 0.722 80 A CB 1.049 20.224 19.000 0.291 0.000 1.206 80 A HN 0.742 nan 8.150 nan 0.000 0.435 81 S N 1.948 117.759 115.700 0.185 0.000 2.531 81 S HA 0.266 4.736 4.470 0.000 0.000 0.279 81 S C 1.305 176.010 174.600 0.174 0.000 1.305 81 S CA 0.290 58.599 58.200 0.182 0.000 1.058 81 S CB 1.395 64.729 63.200 0.223 0.000 0.899 81 S HN 1.513 nan 8.310 nan 0.000 0.493 82 S N 2.403 118.192 115.700 0.147 0.000 2.434 82 S HA -0.228 4.242 4.470 0.000 0.000 0.243 82 S C 1.163 175.833 174.600 0.117 0.000 1.045 82 S CA 1.768 60.035 58.200 0.111 0.000 1.019 82 S CB -0.799 62.464 63.200 0.105 0.000 0.811 82 S HN 0.764 nan 8.310 nan 0.000 0.485 83 F N 2.102 122.065 119.950 0.021 0.000 2.025 83 F HA 0.123 4.650 4.527 0.000 0.000 0.291 83 F C 2.438 178.225 175.800 -0.022 0.000 1.150 83 F CA 1.918 59.920 58.000 0.003 0.000 1.166 83 F CB -1.110 37.903 39.000 0.021 0.000 0.995 83 F HN 0.128 nan 8.300 nan 0.000 0.474 84 R N 0.657 121.154 120.500 -0.005 0.000 2.174 84 R HA -0.228 4.112 4.340 0.000 0.000 0.253 84 R C 2.161 178.278 176.300 -0.305 0.000 1.165 84 R CA 2.286 58.311 56.100 -0.126 0.000 0.984 84 R CB -0.715 29.688 30.300 0.173 0.000 0.873 84 R HN 0.561 nan 8.270 nan 0.000 0.456 85 I N -0.480 119.947 120.570 -0.239 0.000 2.060 85 I HA -0.305 3.865 4.170 0.000 0.000 0.233 85 I C 2.138 177.920 176.117 -0.558 0.000 1.054 85 I CA 2.021 63.014 61.300 -0.510 0.000 1.318 85 I CB -0.783 37.129 38.000 -0.147 0.000 1.054 85 I HN 0.247 nan 8.210 nan 0.000 0.395 86 T N 0.728 115.082 114.554 -0.333 0.000 2.699 86 T HA -0.187 4.163 4.350 0.000 0.000 0.268 86 T C 2.024 176.506 174.700 -0.363 0.000 1.036 86 T CA 1.260 63.185 62.100 -0.291 0.000 1.147 86 T CB -0.253 68.501 68.868 -0.190 0.000 0.862 86 T HN 0.179 nan 8.240 nan 0.000 0.446 87 R N 0.635 120.837 120.500 -0.496 0.000 2.148 87 R HA 0.085 4.425 4.340 0.000 0.000 0.227 87 R C 2.747 178.820 176.300 -0.379 0.000 1.103 87 R CA 1.127 56.929 56.100 -0.495 0.000 0.983 87 R CB -1.218 28.583 30.300 -0.831 0.000 0.874 87 R HN 0.529 nan 8.270 nan 0.000 0.451 88 G N 0.848 109.374 108.800 -0.457 0.000 2.404 88 G HA2 -0.163 3.797 3.960 0.000 0.000 0.214 88 G HA3 -0.163 3.797 3.960 0.000 0.000 0.214 88 G C 1.581 176.291 174.900 -0.317 0.000 1.189 88 G CA 0.264 45.135 45.100 -0.381 0.000 0.789 88 G HN 0.221 nan 8.290 nan 0.000 0.533 89 I N 0.593 120.907 120.570 -0.426 0.000 2.315 89 I HA -0.092 4.078 4.170 0.000 0.000 0.248 89 I C 2.655 178.671 176.117 -0.168 0.000 1.117 89 I CA 0.902 62.063 61.300 -0.232 0.000 1.404 89 I CB -0.192 37.679 38.000 -0.216 0.000 1.071 89 I HN 0.205 nan 8.210 nan 0.000 0.419 90 E N 1.214 121.299 120.200 -0.192 0.000 2.150 90 E HA -0.139 4.211 4.350 0.000 0.000 0.193 90 E C 2.273 178.795 176.600 -0.131 0.000 0.985 90 E CA 1.141 57.455 56.400 -0.144 0.000 0.814 90 E CB -0.097 29.515 29.700 -0.148 0.000 0.752 90 E HN 0.477 nan 8.360 nan 0.000 0.466 91 A N 1.305 124.035 122.820 -0.150 0.000 2.225 91 A HA -0.086 4.234 4.320 0.000 0.000 0.215 91 A C 1.973 179.465 177.584 -0.153 0.000 1.164 91 A CA 1.302 53.261 52.037 -0.130 0.000 0.710 91 A CB -0.244 18.683 19.000 -0.122 0.000 0.780 91 A HN 0.200 nan 8.150 nan 0.000 0.473 92 V N -5.820 113.991 119.914 -0.172 0.000 3.199 92 V HA 0.594 4.714 4.120 0.000 0.000 0.331 92 V C 0.822 176.837 176.094 -0.132 0.000 1.446 92 V CA 0.400 62.551 62.300 -0.249 0.000 1.120 92 V CB -0.691 30.889 31.823 -0.405 0.000 1.051 92 V HN 1.423 nan 8.190 nan 0.000 0.495 93 G N 0.211 108.959 108.800 -0.087 0.000 2.221 93 G HA2 -0.110 3.850 3.960 0.000 0.000 0.265 93 G HA3 -0.110 3.850 3.960 0.000 0.000 0.265 93 G C 0.615 175.497 174.900 -0.030 0.000 1.041 93 G CA 0.494 45.567 45.100 -0.045 0.000 0.807 93 G HN 1.504 nan 8.290 nan 0.000 0.502 94 G N -0.842 107.930 108.800 -0.046 0.000 2.535 94 G HA2 0.867 4.827 3.960 0.000 0.000 0.282 94 G HA3 0.867 4.827 3.960 0.000 0.000 0.282 94 G C 0.262 175.145 174.900 -0.028 0.000 1.350 94 G CA 0.636 45.722 45.100 -0.024 0.000 1.039 94 G HN 1.943 nan 8.290 nan 0.000 0.509 95 S N -1.906 113.785 115.700 -0.015 0.000 2.543 95 S HA 0.555 5.025 4.470 0.000 0.000 0.274 95 S C -1.727 172.868 174.600 -0.008 0.000 1.149 95 S CA -0.738 57.451 58.200 -0.018 0.000 0.866 95 S CB 1.761 64.961 63.200 -0.000 0.000 1.111 95 S HN 1.283 nan 8.310 nan 0.000 0.457 96 L N 1.821 123.028 121.223 -0.027 0.000 2.438 96 L HA 0.885 5.225 4.340 0.000 0.000 0.270 96 L C -1.016 175.811 176.870 -0.072 0.000 0.972 96 L CA 0.265 55.093 54.840 -0.020 0.000 0.831 96 L CB 1.949 44.001 42.059 -0.013 0.000 1.273 96 L HN 0.946 nan 8.230 nan 0.000 0.405 97 S N 2.848 118.493 115.700 -0.091 0.000 2.632 97 S HA 0.898 5.368 4.470 0.000 0.000 0.289 97 S C -1.332 173.048 174.600 -0.367 0.000 1.115 97 S CA -0.726 57.309 58.200 -0.274 0.000 0.889 97 S CB 2.279 65.276 63.200 -0.337 0.000 1.116 97 S HN 0.410 nan 8.310 nan 0.000 0.486 98 V N 2.266 121.824 119.914 -0.594 0.000 2.569 98 V HA 0.499 4.619 4.120 0.000 0.000 0.301 98 V C -1.890 173.868 176.094 -0.560 0.000 1.044 98 V CA -0.580 61.384 62.300 -0.559 0.000 0.874 98 V CB 1.031 32.454 31.823 -0.666 0.000 1.002 98 V HN 0.868 nan 8.190 nan 0.000 0.424 99 Y N 2.203 122.393 120.300 -0.184 0.000 2.446 99 Y HA 0.808 5.358 4.550 0.000 0.000 0.345 99 Y C 0.373 176.223 175.900 -0.083 0.000 0.984 99 Y CA -0.756 57.279 58.100 -0.108 0.000 1.058 99 Y CB 2.463 40.873 38.460 -0.085 0.000 1.220 99 Y HN 0.683 nan 8.280 nan 0.000 0.455 100 S N -0.208 115.550 115.700 0.096 0.000 2.537 100 S HA 0.779 5.249 4.470 0.000 0.000 0.271 100 S C -0.923 173.704 174.600 0.045 0.000 1.148 100 S CA -0.911 57.332 58.200 0.072 0.000 0.868 100 S CB 1.514 64.751 63.200 0.061 0.000 1.115 100 S HN 0.640 nan 8.310 nan 0.000 0.461 101 T N 0.125 114.719 114.554 0.067 0.000 2.937 101 T HA 0.556 4.906 4.350 0.000 0.000 0.283 101 T C 0.966 175.679 174.700 0.021 0.000 1.012 101 T CA -1.100 61.031 62.100 0.051 0.000 0.997 101 T CB 0.911 69.856 68.868 0.128 0.000 1.136 101 T HN 0.606 nan 8.240 nan 0.000 0.551 102 R N 0.821 121.290 120.500 -0.052 0.000 2.226 102 R HA -0.117 4.223 4.340 0.000 0.000 0.246 102 R C 1.746 178.049 176.300 0.004 0.000 1.161 102 R CA 1.793 57.835 56.100 -0.098 0.000 0.997 102 R CB -0.204 29.932 30.300 -0.274 0.000 0.870 102 R HN 0.886 nan 8.270 nan 0.000 0.465 103 E N -0.595 119.633 120.200 0.046 0.000 2.810 103 E HA 0.100 4.450 4.350 0.000 0.000 0.214 103 E C -0.619 176.099 176.600 0.197 0.000 0.980 103 E CA -0.361 56.150 56.400 0.185 0.000 1.159 103 E CB 0.559 30.322 29.700 0.105 0.000 1.047 103 E HN -0.018 nan 8.360 nan 0.000 0.484 104 K N 1.434 121.927 120.400 0.155 0.000 2.606 104 K HA 0.305 4.625 4.320 0.000 0.000 0.259 104 K C -1.518 175.155 176.600 0.122 0.000 1.001 104 K CA -0.416 55.954 56.287 0.139 0.000 0.881 104 K CB 1.637 34.233 32.500 0.159 0.000 1.288 104 K HN 0.045 nan 8.250 nan 0.000 0.452 105 M N 2.594 122.258 119.600 0.107 0.000 2.404 105 M HA 0.343 4.824 4.480 0.000 0.000 0.338 105 M C -0.671 175.680 176.300 0.084 0.000 1.150 105 M CA -0.697 54.681 55.300 0.129 0.000 1.016 105 M CB 2.198 34.953 32.600 0.258 0.000 1.672 105 M HN 0.559 nan 8.290 nan 0.000 0.448 106 T N 1.676 116.258 114.554 0.047 0.000 3.141 106 T HA 0.345 4.695 4.350 0.000 0.000 0.377 106 T C -1.091 173.596 174.700 -0.021 0.000 1.258 106 T CA -0.508 61.520 62.100 -0.121 0.000 1.263 106 T CB -0.330 68.352 68.868 -0.310 0.000 1.066 106 T HN 0.286 nan 8.240 nan 0.000 0.546 107 Y N 2.733 122.958 120.300 -0.126 0.000 2.624 107 Y HA 0.373 4.923 4.550 0.000 0.000 0.354 107 Y C 1.197 177.057 175.900 -0.067 0.000 1.051 107 Y CA -1.493 56.579 58.100 -0.047 0.000 1.377 107 Y CB -0.295 38.175 38.460 0.016 0.000 1.168 107 Y HN 0.715 nan 8.280 nan 0.000 0.525 108 C N 3.498 122.844 119.300 0.077 0.000 2.396 108 C HA 0.862 5.322 4.460 0.000 0.000 0.321 108 C C 0.469 175.507 174.990 0.080 0.000 1.233 108 C CA -1.251 57.802 59.018 0.058 0.000 1.440 108 C CB -0.504 27.235 27.740 -0.001 0.000 2.110 108 C HN 0.726 nan 8.230 nan 0.000 0.473 109 V N 0.346 120.305 119.914 0.076 0.000 3.709 109 V HA 0.746 4.866 4.120 0.000 0.000 0.276 109 V C 0.007 176.138 176.094 0.062 0.000 0.967 109 V CA -0.046 62.295 62.300 0.068 0.000 0.944 109 V CB 1.062 32.929 31.823 0.073 0.000 1.243 109 V HN 1.230 nan 8.190 nan 0.000 0.413 110 E N -0.820 119.412 120.200 0.053 0.000 2.933 110 E HA 0.350 4.700 4.350 0.000 0.000 0.372 110 E C -0.969 175.658 176.600 0.045 0.000 1.011 110 E CA -0.251 56.178 56.400 0.049 0.000 0.704 110 E CB 0.781 30.511 29.700 0.050 0.000 1.423 110 E HN 1.257 nan 8.360 nan 0.000 0.420 111 C N 1.728 121.059 119.300 0.053 0.000 3.292 111 C HA 0.755 5.215 4.460 0.000 0.000 0.369 111 C C -0.336 174.699 174.990 0.075 0.000 2.360 111 C CA -0.989 58.069 59.018 0.066 0.000 1.526 111 C CB 0.043 27.838 27.740 0.091 0.000 2.784 111 C HN 0.643 nan 8.230 nan 0.000 0.490 112 L N 1.851 123.146 121.223 0.119 0.000 2.350 112 L HA 0.422 4.762 4.340 0.000 0.000 0.275 112 L C 1.757 178.662 176.870 0.059 0.000 1.099 112 L CA -0.455 54.449 54.840 0.107 0.000 0.808 112 L CB 0.600 42.764 42.059 0.175 0.000 1.149 112 L HN 0.789 nan 8.230 nan 0.000 0.442 113 R N 0.997 121.501 120.500 0.006 0.000 2.191 113 R HA -0.217 4.123 4.340 0.000 0.000 0.248 113 R C 0.722 176.961 176.300 -0.103 0.000 1.127 113 R CA 2.163 58.243 56.100 -0.035 0.000 0.943 113 R CB -0.345 29.937 30.300 -0.029 0.000 0.891 113 R HN 0.706 nan 8.270 nan 0.000 0.439 114 D N -0.082 120.180 120.400 -0.229 0.000 2.368 114 D HA -0.074 4.566 4.640 0.000 0.000 0.250 114 D C 0.538 176.456 176.300 -0.637 0.000 1.142 114 D CA 0.879 54.633 54.000 -0.410 0.000 0.925 114 D CB -0.025 40.489 40.800 -0.477 0.000 0.896 114 D HN 0.495 nan 8.370 nan 0.000 0.525 115 H N -1.376 117.699 119.070 0.008 0.000 3.367 115 H HA 0.117 4.673 4.556 0.000 0.000 0.257 115 H C 1.924 177.256 175.328 0.007 0.000 1.201 115 H CA -0.085 55.970 56.048 0.012 0.000 1.102 115 H CB 0.407 30.181 29.762 0.019 0.000 1.656 115 H HN -0.048 nan 8.280 nan 0.000 0.662 116 V N 1.247 121.196 119.914 0.059 0.000 2.324 116 V HA -0.272 3.849 4.120 0.000 0.000 0.250 116 V C 1.993 178.088 176.094 0.001 0.000 1.060 116 V CA 2.194 64.510 62.300 0.026 0.000 1.042 116 V CB -0.167 31.649 31.823 -0.011 0.000 0.650 116 V HN 0.405 nan 8.190 nan 0.000 0.450 117 D N 0.241 120.634 120.400 -0.011 0.000 2.116 117 D HA -0.182 4.458 4.640 0.000 0.000 0.193 117 D C 2.131 178.405 176.300 -0.042 0.000 0.998 117 D CA 2.234 56.207 54.000 -0.046 0.000 0.836 117 D CB -0.349 40.440 40.800 -0.019 0.000 0.951 117 D HN 0.504 nan 8.370 nan 0.000 0.449 118 T N 1.650 116.224 114.554 0.033 0.000 2.643 118 T HA -0.104 4.246 4.350 0.000 0.000 0.256 118 T C 2.371 177.123 174.700 0.086 0.000 1.061 118 T CA 1.841 63.975 62.100 0.057 0.000 1.163 118 T CB -0.730 68.217 68.868 0.132 0.000 0.865 118 T HN 0.168 nan 8.240 nan 0.000 0.407 119 V N 0.078 120.077 119.914 0.142 0.000 2.909 119 V HA -0.195 3.925 4.120 0.000 0.000 0.265 119 V C 2.238 178.403 176.094 0.117 0.000 1.128 119 V CA 1.716 64.125 62.300 0.181 0.000 1.149 119 V CB -1.179 30.713 31.823 0.116 0.000 0.725 119 V HN 0.240 nan 8.190 nan 0.000 0.511 120 M N 1.275 120.877 119.600 0.003 0.000 2.098 120 M HA 0.004 4.484 4.480 0.000 0.000 0.262 120 M C 2.175 178.401 176.300 -0.123 0.000 1.072 120 M CA 2.296 57.552 55.300 -0.073 0.000 1.133 120 M CB -0.808 31.691 32.600 -0.168 0.000 1.344 120 M HN 0.584 nan 8.290 nan 0.000 0.414 121 E N -0.894 119.167 120.200 -0.232 0.000 2.113 121 E HA -0.315 4.035 4.350 0.000 0.000 0.210 121 E C 1.844 178.266 176.600 -0.297 0.000 1.040 121 E CA 2.607 58.809 56.400 -0.329 0.000 0.847 121 E CB -0.522 28.869 29.700 -0.514 0.000 0.755 121 E HN 0.705 nan 8.360 nan 0.000 0.459 122 Y N -0.158 120.146 120.300 0.006 0.000 2.163 122 Y HA -0.151 4.399 4.550 0.000 0.000 0.288 122 Y C 2.350 178.271 175.900 0.035 0.000 1.136 122 Y CA 0.829 58.942 58.100 0.022 0.000 1.147 122 Y CB -0.508 37.960 38.460 0.014 0.000 0.987 122 Y HN 0.191 nan 8.280 nan 0.000 0.509 123 L N 0.430 121.751 121.223 0.163 0.000 2.081 123 L HA -0.193 4.147 4.340 0.000 0.000 0.212 123 L C 2.136 179.049 176.870 0.072 0.000 1.080 123 L CA 1.485 56.400 54.840 0.125 0.000 0.754 123 L CB -1.059 41.055 42.059 0.092 0.000 0.893 123 L HN 0.345 nan 8.230 nan 0.000 0.433 124 L N -0.050 121.187 121.223 0.022 0.000 1.948 124 L HA -0.175 4.165 4.340 0.000 0.000 0.212 124 L C 2.219 179.108 176.870 0.032 0.000 1.074 124 L CA 2.030 56.877 54.840 0.012 0.000 0.753 124 L CB -1.573 40.478 42.059 -0.013 0.000 0.888 124 L HN 0.337 nan 8.230 nan 0.000 0.432 125 N N -0.237 118.483 118.700 0.033 0.000 2.192 125 N HA -0.177 4.563 4.740 0.000 0.000 0.188 125 N C 1.789 177.332 175.510 0.055 0.000 1.013 125 N CA 1.817 54.892 53.050 0.042 0.000 0.863 125 N CB -0.180 38.333 38.487 0.042 0.000 0.990 125 N HN 0.378 nan 8.380 nan 0.000 0.430 126 V N 0.629 120.599 119.914 0.092 0.000 2.488 126 V HA -0.121 3.999 4.120 0.000 0.000 0.246 126 V C 2.366 178.492 176.094 0.055 0.000 1.046 126 V CA 1.993 64.366 62.300 0.122 0.000 1.053 126 V CB -0.568 31.382 31.823 0.212 0.000 0.679 126 V HN 0.486 nan 8.190 nan 0.000 0.458 127 T N -2.819 111.722 114.554 -0.021 0.000 3.067 127 T HA -0.052 4.298 4.350 0.000 0.000 0.257 127 T C 1.471 176.176 174.700 0.008 0.000 1.105 127 T CA 1.231 63.258 62.100 -0.121 0.000 1.104 127 T CB -0.007 68.736 68.868 -0.209 0.000 0.925 127 T HN 0.573 nan 8.240 nan 0.000 0.498 128 T N -2.337 112.213 114.554 -0.006 0.000 3.016 128 T HA 0.630 4.980 4.350 0.000 0.000 0.271 128 T C 0.976 175.652 174.700 -0.040 0.000 0.968 128 T CA 0.166 62.265 62.100 -0.001 0.000 0.891 128 T CB 0.261 69.142 68.868 0.022 0.000 1.149 128 T HN 0.390 nan 8.240 nan 0.000 0.524 129 A N 2.520 125.305 122.820 -0.058 0.000 2.663 129 A HA 0.560 4.880 4.320 0.000 0.000 0.273 129 A C -2.833 174.671 177.584 -0.134 0.000 0.932 129 A CA -1.085 50.906 52.037 -0.076 0.000 1.055 129 A CB 0.420 19.404 19.000 -0.026 0.000 1.206 129 A HN 0.409 nan 8.150 nan 0.000 0.485 130 P HA 0.155 nan 4.420 nan 0.000 0.271 130 P C -0.087 176.890 177.300 -0.538 0.000 1.216 130 P CA 0.357 63.204 63.100 -0.422 0.000 0.776 130 P CB 1.301 32.541 31.700 -0.766 0.000 0.881 131 E N 1.717 121.736 120.200 -0.302 0.000 2.460 131 E HA 0.127 4.477 4.350 0.000 0.000 0.200 131 E C 0.132 176.631 176.600 -0.168 0.000 1.011 131 E CA -0.354 55.932 56.400 -0.189 0.000 0.912 131 E CB -0.212 29.445 29.700 -0.071 0.000 0.953 131 E HN 0.488 nan 8.360 nan 0.000 0.494 132 F N 2.320 122.094 119.950 -0.293 0.000 2.729 132 F HA -0.290 4.237 4.527 0.000 0.000 0.208 132 F C 0.137 175.728 175.800 -0.348 0.000 1.040 132 F CA -0.278 57.519 58.000 -0.338 0.000 0.844 132 F CB -1.335 37.393 39.000 -0.453 0.000 0.704 132 F HN -0.003 nan 8.300 nan 0.000 0.849 133 R N 1.053 121.380 120.500 -0.288 0.000 2.486 133 R HA -0.069 4.271 4.340 0.000 0.000 0.303 133 R C -1.339 174.497 176.300 -0.773 0.000 0.958 133 R CA -0.945 54.715 56.100 -0.733 0.000 1.077 133 R CB -0.041 29.537 30.300 -1.203 0.000 0.921 133 R HN 0.046 nan 8.270 nan 0.000 0.406 134 P HA -0.252 nan 4.420 nan 0.000 0.222 134 P C 0.598 177.878 177.300 -0.033 0.000 1.154 134 P CA 1.753 64.773 63.100 -0.134 0.000 0.874 134 P CB -0.006 31.753 31.700 0.100 0.000 0.787 135 W N -0.475 120.831 121.300 0.010 0.000 2.587 135 W HA 0.150 4.810 4.660 0.000 0.000 0.307 135 W C 1.993 178.505 176.519 -0.011 0.000 1.138 135 W CA 0.489 57.832 57.345 -0.003 0.000 1.450 135 W CB -1.480 27.980 29.460 0.001 0.000 1.149 135 W HN -0.157 nan 8.180 nan 0.000 0.512 136 E N 1.034 121.020 120.200 -0.356 0.000 2.164 136 E HA -0.295 4.056 4.350 0.000 0.000 0.206 136 E C 2.112 178.629 176.600 -0.138 0.000 1.032 136 E CA 2.589 58.888 56.400 -0.168 0.000 0.832 136 E CB -0.531 28.997 29.700 -0.288 0.000 0.742 136 E HN 0.212 nan 8.360 nan 0.000 0.460 137 V N 1.113 120.902 119.914 -0.208 0.000 2.261 137 V HA -0.274 3.846 4.120 0.000 0.000 0.246 137 V C 2.604 178.627 176.094 -0.118 0.000 1.047 137 V CA 2.310 64.497 62.300 -0.187 0.000 1.015 137 V CB -1.021 30.675 31.823 -0.211 0.000 0.642 137 V HN 0.503 nan 8.190 nan 0.000 0.446 138 T N -2.397 112.122 114.554 -0.058 0.000 2.962 138 T HA -0.167 4.183 4.350 0.000 0.000 0.270 138 T C 1.435 176.128 174.700 -0.011 0.000 1.088 138 T CA 1.346 63.432 62.100 -0.023 0.000 1.127 138 T CB -0.354 68.529 68.868 0.024 0.000 0.883 138 T HN 0.411 nan 8.240 nan 0.000 0.493 139 D N 0.811 121.217 120.400 0.009 0.000 2.234 139 D HA 0.066 4.707 4.640 0.000 0.000 0.205 139 D C 1.868 178.152 176.300 -0.026 0.000 0.962 139 D CA 0.398 54.406 54.000 0.014 0.000 0.855 139 D CB -0.034 40.799 40.800 0.054 0.000 0.951 139 D HN 0.353 nan 8.370 nan 0.000 0.500 140 L N 0.624 121.813 121.223 -0.057 0.000 2.249 140 L HA 0.020 4.360 4.340 0.000 0.000 0.207 140 L C 1.971 178.773 176.870 -0.113 0.000 1.090 140 L CA 1.211 55.999 54.840 -0.087 0.000 0.802 140 L CB -0.381 41.610 42.059 -0.113 0.000 0.947 140 L HN -0.161 nan 8.230 nan 0.000 0.453 141 Q N 0.388 120.115 119.800 -0.122 0.000 2.133 141 Q HA -0.212 4.128 4.340 0.000 0.000 0.208 141 Q C -0.487 175.431 176.000 -0.136 0.000 0.991 141 Q CA 2.277 57.993 55.803 -0.145 0.000 0.867 141 Q CB -1.496 27.164 28.738 -0.131 0.000 0.911 141 Q HN 0.477 nan 8.270 nan 0.000 0.417 142 P HA -0.163 nan 4.420 nan 0.000 0.229 142 P C 0.848 178.087 177.300 -0.101 0.000 1.150 142 P CA 1.090 64.136 63.100 -0.091 0.000 0.765 142 P CB 0.000 31.662 31.700 -0.064 0.000 0.783 143 Q N -0.456 119.275 119.800 -0.114 0.000 2.187 143 Q HA -0.043 4.297 4.340 0.000 0.000 0.199 143 Q C 1.854 177.769 176.000 -0.141 0.000 0.957 143 Q CA 1.088 56.824 55.803 -0.112 0.000 0.857 143 Q CB -0.986 27.687 28.738 -0.107 0.000 0.929 143 Q HN 0.182 nan 8.270 nan 0.000 0.453 144 L N 0.189 121.292 121.223 -0.200 0.000 2.079 144 L HA -0.214 4.126 4.340 0.000 0.000 0.210 144 L C 2.226 178.979 176.870 -0.195 0.000 1.081 144 L CA 1.430 56.097 54.840 -0.287 0.000 0.752 144 L CB -0.349 41.477 42.059 -0.387 0.000 0.896 144 L HN 0.162 nan 8.230 nan 0.000 0.433 145 K N -0.599 119.707 120.400 -0.157 0.000 2.209 145 K HA -0.109 4.211 4.320 0.000 0.000 0.204 145 K C 1.718 178.247 176.600 -0.118 0.000 1.048 145 K CA 0.911 57.119 56.287 -0.131 0.000 0.940 145 K CB 0.032 32.469 32.500 -0.106 0.000 0.729 145 K HN 0.057 nan 8.250 nan 0.000 0.451 146 V N -0.083 119.767 119.914 -0.107 0.000 2.403 146 V HA -0.109 4.011 4.120 0.000 0.000 0.239 146 V C 1.664 177.700 176.094 -0.097 0.000 1.041 146 V CA 1.605 63.851 62.300 -0.090 0.000 1.051 146 V CB -0.173 31.605 31.823 -0.074 0.000 0.704 146 V HN 0.379 nan 8.190 nan 0.000 0.472 147 D N 0.278 120.620 120.400 -0.096 0.000 2.172 147 D HA -0.270 4.370 4.640 0.000 0.000 0.196 147 D C 2.114 178.302 176.300 -0.186 0.000 0.999 147 D CA 1.912 55.854 54.000 -0.098 0.000 0.856 147 D CB -0.073 40.710 40.800 -0.029 0.000 0.934 147 D HN 0.374 nan 8.370 nan 0.000 0.453 148 K N -0.327 119.965 120.400 -0.180 0.000 1.973 148 K HA -0.078 4.242 4.320 0.000 0.000 0.210 148 K C 2.166 178.669 176.600 -0.160 0.000 1.045 148 K CA 1.183 57.305 56.287 -0.274 0.000 0.937 148 K CB -0.377 32.017 32.500 -0.178 0.000 0.721 148 K HN 0.107 nan 8.250 nan 0.000 0.438 149 A N 1.103 123.845 122.820 -0.130 0.000 1.997 149 A HA -0.192 4.128 4.320 0.000 0.000 0.221 149 A C 2.211 179.794 177.584 -0.002 0.000 1.172 149 A CA 2.264 54.262 52.037 -0.065 0.000 0.645 149 A CB -1.005 17.951 19.000 -0.074 0.000 0.813 149 A HN 0.369 nan 8.150 nan 0.000 0.454 150 V N -2.592 117.300 119.914 -0.036 0.000 2.239 150 V HA 0.051 4.171 4.120 0.000 0.000 0.242 150 V C 2.582 178.677 176.094 0.002 0.000 1.038 150 V CA 1.623 63.911 62.300 -0.019 0.000 1.002 150 V CB -1.715 30.084 31.823 -0.039 0.000 0.641 150 V HN 0.558 nan 8.190 nan 0.000 0.449 151 A N 0.014 122.809 122.820 -0.042 0.000 1.903 151 A HA -0.236 4.084 4.320 0.000 0.000 0.219 151 A C 1.976 179.586 177.584 0.043 0.000 1.191 151 A CA 2.416 54.443 52.037 -0.017 0.000 0.638 151 A CB -1.330 17.591 19.000 -0.133 0.000 0.823 151 A HN 0.620 nan 8.150 nan 0.000 0.451 152 F N 0.494 120.393 119.950 -0.085 0.000 2.724 152 F HA -0.088 4.439 4.527 0.000 0.000 0.297 152 F C 2.321 178.105 175.800 -0.027 0.000 1.200 152 F CA 1.188 59.168 58.000 -0.033 0.000 1.468 152 F CB -0.198 38.778 39.000 -0.041 0.000 1.116 152 F HN 0.394 nan 8.300 nan 0.000 0.599 153 Q N -1.079 118.773 119.800 0.087 0.000 2.311 153 Q HA 0.003 4.343 4.340 0.000 0.000 0.203 153 Q C 0.444 176.450 176.000 0.010 0.000 0.954 153 Q CA 0.495 56.330 55.803 0.054 0.000 0.885 153 Q CB 0.128 28.889 28.738 0.038 0.000 0.963 153 Q HN 0.132 nan 8.270 nan 0.000 0.471 154 S N 2.015 117.691 115.700 -0.039 0.000 2.464 154 S HA 0.157 4.627 4.470 0.000 0.000 0.313 154 S C -2.060 172.428 174.600 -0.187 0.000 1.078 154 S CA -1.116 57.035 58.200 -0.081 0.000 1.096 154 S CB 1.100 64.261 63.200 -0.066 0.000 1.032 154 S HN 0.074 nan 8.310 nan 0.000 0.498 155 P HA -0.257 nan 4.420 nan 0.000 0.217 155 P C 1.692 178.738 177.300 -0.422 0.000 1.148 155 P CA 0.915 63.765 63.100 -0.416 0.000 0.834 155 P CB 0.105 31.382 31.700 -0.704 0.000 0.783 156 Q N -0.138 119.461 119.800 -0.335 0.000 2.217 156 Q HA -0.204 4.136 4.340 0.000 0.000 0.209 156 Q C 1.808 177.740 176.000 -0.114 0.000 0.988 156 Q CA 1.660 57.394 55.803 -0.115 0.000 0.878 156 Q CB -0.589 28.093 28.738 -0.094 0.000 0.909 156 Q HN 0.184 nan 8.270 nan 0.000 0.424 157 V N -0.174 119.606 119.914 -0.224 0.000 3.052 157 V HA 0.064 4.184 4.120 0.000 0.000 0.254 157 V C 1.871 177.706 176.094 -0.433 0.000 1.100 157 V CA 1.401 63.534 62.300 -0.278 0.000 1.112 157 V CB -0.090 31.570 31.823 -0.273 0.000 0.738 157 V HN 0.512 nan 8.190 nan 0.000 0.469 158 G N 0.693 109.187 108.800 -0.510 0.000 2.575 158 G HA2 -0.229 3.731 3.960 0.000 0.000 0.215 158 G HA3 -0.229 3.731 3.960 0.000 0.000 0.215 158 G C 1.722 176.492 174.900 -0.216 0.000 1.262 158 G CA 1.876 46.698 45.100 -0.464 0.000 0.807 158 G HN 0.770 nan 8.290 nan 0.000 0.567 159 V N -0.001 119.808 119.914 -0.175 0.000 2.428 159 V HA -0.253 3.867 4.120 0.000 0.000 0.255 159 V C 2.732 178.750 176.094 -0.126 0.000 1.080 159 V CA 2.126 64.336 62.300 -0.150 0.000 1.083 159 V CB -0.780 30.917 31.823 -0.211 0.000 0.665 159 V HN 0.357 nan 8.190 nan 0.000 0.461 160 L N -0.694 120.456 121.223 -0.120 0.000 2.109 160 L HA -0.048 4.292 4.340 0.000 0.000 0.207 160 L C 3.047 179.866 176.870 -0.084 0.000 1.086 160 L CA 1.687 56.473 54.840 -0.089 0.000 0.760 160 L CB -0.781 41.210 42.059 -0.113 0.000 0.910 160 L HN 0.332 nan 8.230 nan 0.000 0.437 161 E N 0.506 120.638 120.200 -0.112 0.000 2.077 161 E HA -0.172 4.178 4.350 0.000 0.000 0.193 161 E C 1.905 178.533 176.600 0.048 0.000 0.989 161 E CA 1.018 57.389 56.400 -0.049 0.000 0.800 161 E CB -0.238 29.485 29.700 0.039 0.000 0.746 161 E HN 0.532 nan 8.360 nan 0.000 0.452 162 N N 0.703 119.428 118.700 0.043 0.000 2.216 162 N HA -0.112 4.628 4.740 0.000 0.000 0.183 162 N C 2.006 177.559 175.510 0.071 0.000 1.017 162 N CA 0.361 53.449 53.050 0.064 0.000 0.861 162 N CB -0.330 38.171 38.487 0.024 0.000 0.986 162 N HN 0.082 nan 8.380 nan 0.000 0.428 163 L N 1.449 122.704 121.223 0.052 0.000 1.961 163 L HA -0.158 4.182 4.340 0.000 0.000 0.210 163 L C 1.985 178.962 176.870 0.178 0.000 1.072 163 L CA 1.912 56.790 54.840 0.063 0.000 0.749 163 L CB -1.042 41.044 42.059 0.045 0.000 0.889 163 L HN 0.131 nan 8.230 nan 0.000 0.432 164 H N -0.554 118.556 119.070 0.067 0.000 2.394 164 H HA -0.169 4.387 4.556 0.000 0.000 0.297 164 H C 2.091 177.492 175.328 0.121 0.000 1.113 164 H CA 1.666 57.757 56.048 0.072 0.000 1.277 164 H CB -0.581 29.160 29.762 -0.035 0.000 1.370 164 H HN 0.531 nan 8.280 nan 0.000 0.506 165 A N 0.163 123.129 122.820 0.243 0.000 1.897 165 A HA 0.080 4.400 4.320 0.000 0.000 0.215 165 A C 2.452 180.271 177.584 0.393 0.000 1.181 165 A CA 1.300 53.493 52.037 0.261 0.000 0.620 165 A CB -0.734 18.394 19.000 0.214 0.000 0.821 165 A HN 0.444 nan 8.150 nan 0.000 0.443 166 A N -0.884 122.086 122.820 0.249 0.000 2.167 166 A HA 0.441 4.761 4.320 0.000 0.000 0.214 166 A C 1.971 179.523 177.584 -0.053 0.000 1.151 166 A CA 1.329 53.394 52.037 0.047 0.000 0.735 166 A CB -0.419 18.500 19.000 -0.134 0.000 0.802 166 A HN 0.951 nan 8.150 nan 0.000 0.467 167 A N -2.135 120.735 122.820 0.084 0.000 2.348 167 A HA 0.568 4.888 4.320 0.000 0.000 0.224 167 A C 0.265 177.701 177.584 -0.246 0.000 1.227 167 A CA 0.091 52.023 52.037 -0.175 0.000 0.885 167 A CB 0.109 19.036 19.000 -0.121 0.000 0.933 167 A HN 0.374 nan 8.150 nan 0.000 0.506 168 Y N -1.799 118.520 120.300 0.032 0.000 2.805 168 Y HA 0.491 5.041 4.550 0.000 0.000 0.323 168 Y C 0.919 176.924 175.900 0.175 0.000 1.279 168 Y CA -1.052 57.084 58.100 0.061 0.000 1.103 168 Y CB 1.185 39.639 38.460 -0.011 0.000 1.324 168 Y HN -0.109 nan 8.280 nan 0.000 0.498 169 K N -0.539 120.007 120.400 0.243 0.000 2.464 169 K HA 0.291 4.611 4.320 0.000 0.000 0.206 169 K C -0.590 176.037 176.600 0.045 0.000 1.186 169 K CA 0.638 56.952 56.287 0.045 0.000 0.990 169 K CB 1.284 33.779 32.500 -0.009 0.000 1.003 169 K HN 0.836 nan 8.250 nan 0.000 0.562 170 T N -4.281 110.338 114.554 0.109 0.000 2.658 170 T HA 0.543 4.893 4.350 0.000 0.000 0.306 170 T C 0.652 175.368 174.700 0.027 0.000 1.544 170 T CA -0.372 61.759 62.100 0.053 0.000 0.991 170 T CB 1.056 69.942 68.868 0.030 0.000 1.774 170 T HN -0.037 nan 8.240 nan 0.000 0.479 171 A N 0.557 123.366 122.820 -0.018 0.000 3.081 171 A HA -0.281 4.039 4.320 0.000 0.000 0.370 171 A C 1.955 179.454 177.584 -0.142 0.000 2.103 171 A CA 2.818 54.807 52.037 -0.080 0.000 0.973 171 A CB -2.295 16.637 19.000 -0.114 0.000 1.467 171 A HN 1.140 nan 8.150 nan 0.000 0.647 172 L N -0.997 120.079 121.223 -0.246 0.000 2.191 172 L HA -0.082 4.258 4.340 0.000 0.000 0.212 172 L C 2.991 179.610 176.870 -0.419 0.000 1.103 172 L CA 1.306 55.842 54.840 -0.506 0.000 0.769 172 L CB -0.672 40.785 42.059 -1.003 0.000 0.908 172 L HN 0.757 nan 8.230 nan 0.000 0.438 173 A N -0.645 122.038 122.820 -0.229 0.000 2.172 173 A HA -0.085 4.235 4.320 0.000 0.000 0.216 173 A C 0.884 178.476 177.584 0.014 0.000 1.154 173 A CA 0.527 52.553 52.037 -0.018 0.000 0.701 173 A CB -0.529 18.557 19.000 0.142 0.000 0.789 173 A HN 0.355 nan 8.150 nan 0.000 0.465 174 N N 1.632 120.316 118.700 -0.026 0.000 2.475 174 N HA 0.196 4.936 4.740 0.000 0.000 0.267 174 N C -2.700 172.801 175.510 -0.016 0.000 1.169 174 N CA -1.349 51.700 53.050 -0.000 0.000 0.947 174 N CB 0.536 39.026 38.487 0.005 0.000 1.061 174 N HN 0.273 nan 8.380 nan 0.000 0.466 175 P HA -0.088 nan 4.420 nan 0.000 0.266 175 P C 0.845 178.109 177.300 -0.059 0.000 1.193 175 P CA -0.369 62.726 63.100 -0.008 0.000 0.770 175 P CB 0.963 32.697 31.700 0.057 0.000 0.836 176 L N 2.848 123.969 121.223 -0.169 0.000 2.341 176 L HA 0.099 4.440 4.340 0.000 0.000 0.214 176 L C 0.435 177.093 176.870 -0.353 0.000 1.115 176 L CA 0.731 55.377 54.840 -0.323 0.000 0.820 176 L CB -0.972 40.755 42.059 -0.553 0.000 0.944 176 L HN 0.309 nan 8.230 nan 0.000 0.452 177 Y N -0.869 119.386 120.300 -0.075 0.000 2.447 177 Y HA 0.245 4.795 4.550 0.000 0.000 0.325 177 Y C 0.648 176.687 175.900 0.231 0.000 0.976 177 Y CA -1.338 56.725 58.100 -0.062 0.000 1.280 177 Y CB 0.842 39.321 38.460 0.032 0.000 1.104 177 Y HN -0.068 nan 8.280 nan 0.000 0.486 178 C N 7.604 127.258 119.300 0.590 0.000 1.353 178 C HA -0.095 4.365 4.460 0.000 0.000 0.468 178 C C -1.516 173.499 174.990 0.041 0.000 1.448 178 C CA -1.259 57.853 59.018 0.157 0.000 1.697 178 C CB -0.465 27.248 27.740 -0.045 0.000 3.088 178 C HN 0.565 nan 8.230 nan 0.000 0.567 179 P HA 0.118 nan 4.420 nan 0.000 0.271 179 P C 0.714 177.931 177.300 -0.139 0.000 1.233 179 P CA 0.217 63.275 63.100 -0.070 0.000 0.789 179 P CB 0.566 32.229 31.700 -0.061 0.000 0.951 180 D N 0.653 121.003 120.400 -0.084 0.000 2.157 180 D HA -0.238 4.402 4.640 0.000 0.000 0.197 180 D C 1.930 178.197 176.300 -0.054 0.000 0.995 180 D CA 1.904 55.862 54.000 -0.070 0.000 0.860 180 D CB -1.409 39.375 40.800 -0.027 0.000 1.016 180 D HN 0.575 nan 8.370 nan 0.000 0.452 181 Y N 1.617 121.895 120.300 -0.037 0.000 2.144 181 Y HA -0.277 4.273 4.550 0.000 0.000 0.277 181 Y C 1.923 177.804 175.900 -0.031 0.000 1.229 181 Y CA 1.834 59.917 58.100 -0.029 0.000 1.144 181 Y CB -0.814 37.636 38.460 -0.017 0.000 0.953 181 Y HN -0.098 nan 8.280 nan 0.000 0.515 182 R N 0.522 120.626 120.500 -0.660 0.000 2.323 182 R HA 0.089 4.429 4.340 0.000 0.000 0.198 182 R C 0.000 176.156 176.300 -0.240 0.000 0.988 182 R CA -0.051 55.738 56.100 -0.518 0.000 1.041 182 R CB -0.142 29.738 30.300 -0.699 0.000 0.926 182 R HN 0.260 nan 8.270 nan 0.000 0.476 183 I N 1.370 121.832 120.570 -0.179 0.000 2.671 183 I HA -0.059 4.111 4.170 0.000 0.000 0.285 183 I C 1.445 177.500 176.117 -0.103 0.000 1.148 183 I CA 1.192 62.404 61.300 -0.147 0.000 1.386 183 I CB 0.033 37.957 38.000 -0.127 0.000 1.406 183 I HN 0.511 nan 8.210 nan 0.000 0.540 184 G N 6.433 115.165 108.800 -0.113 0.000 2.234 184 G HA2 -0.294 3.666 3.960 0.000 0.000 0.235 184 G HA3 -0.294 3.666 3.960 0.000 0.000 0.235 184 G C 1.087 175.953 174.900 -0.057 0.000 0.997 184 G CA -0.036 45.016 45.100 -0.080 0.000 0.623 184 G HN 0.554 nan 8.290 nan 0.000 0.514 185 K N 0.229 120.598 120.400 -0.052 0.000 2.444 185 K HA 0.352 4.672 4.320 0.000 0.000 0.193 185 K C 0.932 177.514 176.600 -0.030 0.000 1.024 185 K CA -0.060 56.215 56.287 -0.019 0.000 1.077 185 K CB 0.298 32.811 32.500 0.022 0.000 0.833 185 K HN 0.502 nan 8.250 nan 0.000 0.517 186 I N 2.137 122.665 120.570 -0.069 0.000 2.575 186 I HA -0.036 4.134 4.170 0.000 0.000 0.285 186 I C 1.039 177.121 176.117 -0.057 0.000 1.085 186 I CA -0.198 61.057 61.300 -0.075 0.000 1.403 186 I CB 0.866 38.788 38.000 -0.130 0.000 1.409 186 I HN 0.073 nan 8.210 nan 0.000 0.557 187 T N 0.513 115.050 114.554 -0.027 0.000 2.923 187 T HA 0.250 4.600 4.350 0.000 0.000 0.281 187 T C 0.854 175.544 174.700 -0.016 0.000 0.995 187 T CA -0.782 61.314 62.100 -0.007 0.000 0.985 187 T CB 1.534 70.422 68.868 0.035 0.000 1.114 187 T HN 0.509 nan 8.240 nan 0.000 0.548 188 S N 0.058 115.765 115.700 0.010 0.000 2.515 188 S HA 0.008 4.478 4.470 0.000 0.000 0.231 188 S C 1.485 176.169 174.600 0.140 0.000 0.987 188 S CA 0.614 58.842 58.200 0.046 0.000 0.936 188 S CB -0.351 62.883 63.200 0.057 0.000 0.766 188 S HN 0.776 nan 8.310 nan 0.000 0.528 189 E N 1.764 122.019 120.200 0.090 0.000 2.022 189 E HA 0.011 4.361 4.350 0.000 0.000 0.190 189 E C 2.135 178.789 176.600 0.091 0.000 0.973 189 E CA 0.561 56.982 56.400 0.034 0.000 0.816 189 E CB -0.330 29.405 29.700 0.058 0.000 0.781 189 E HN 0.355 nan 8.360 nan 0.000 0.456 190 Q N 0.328 120.211 119.800 0.138 0.000 2.294 190 Q HA -0.264 4.076 4.340 0.000 0.000 0.215 190 Q C 2.146 178.247 176.000 0.168 0.000 1.000 190 Q CA 1.243 57.145 55.803 0.166 0.000 0.916 190 Q CB -0.337 28.451 28.738 0.084 0.000 0.932 190 Q HN 0.319 nan 8.270 nan 0.000 0.420 191 L N -1.312 119.975 121.223 0.106 0.000 2.022 191 L HA -0.154 4.186 4.340 0.000 0.000 0.204 191 L C 2.199 179.264 176.870 0.326 0.000 1.076 191 L CA 1.213 56.131 54.840 0.131 0.000 0.749 191 L CB -0.675 41.321 42.059 -0.105 0.000 0.903 191 L HN 0.263 nan 8.230 nan 0.000 0.439 192 H N -0.719 118.491 119.070 0.233 0.000 2.261 192 H HA -0.258 4.298 4.556 0.000 0.000 0.290 192 H C 2.422 177.732 175.328 -0.030 0.000 1.081 192 H CA 2.173 58.197 56.048 -0.041 0.000 1.196 192 H CB -0.022 29.595 29.762 -0.242 0.000 1.350 192 H HN 0.303 nan 8.280 nan 0.000 0.498 193 H N -1.064 118.145 119.070 0.232 0.000 2.460 193 H HA -0.164 4.392 4.556 0.000 0.000 0.297 193 H C 2.050 177.450 175.328 0.120 0.000 1.103 193 H CA 1.379 57.506 56.048 0.132 0.000 1.292 193 H CB -0.625 29.206 29.762 0.115 0.000 1.376 193 H HN 0.389 nan 8.280 nan 0.000 0.531 194 F N 0.370 120.403 119.950 0.139 0.000 2.502 194 F HA -0.059 4.468 4.527 0.000 0.000 0.298 194 F C 1.982 177.756 175.800 -0.042 0.000 1.111 194 F CA 0.278 58.318 58.000 0.066 0.000 1.445 194 F CB 0.197 39.227 39.000 0.050 0.000 1.081 194 F HN -0.129 nan 8.300 nan 0.000 0.558 195 V N -0.299 119.609 119.914 -0.010 0.000 2.581 195 V HA -0.161 3.959 4.120 0.000 0.000 0.240 195 V C 1.995 178.025 176.094 -0.107 0.000 1.054 195 V CA 1.380 63.498 62.300 -0.303 0.000 1.076 195 V CB -0.301 31.263 31.823 -0.431 0.000 0.748 195 V HN 0.215 nan 8.190 nan 0.000 0.474 196 Q N 0.370 120.157 119.800 -0.021 0.000 2.226 196 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 196 Q C 1.514 177.525 176.000 0.017 0.000 0.975 196 Q CA 1.312 57.127 55.803 0.019 0.000 0.866 196 Q CB -0.173 28.599 28.738 0.057 0.000 0.915 196 Q HN 0.555 nan 8.270 nan 0.000 0.440 197 N N -0.309 118.384 118.700 -0.011 0.000 2.336 197 N HA 0.061 4.801 4.740 0.000 0.000 0.189 197 N C 0.531 175.979 175.510 -0.103 0.000 1.113 197 N CA 0.350 53.374 53.050 -0.042 0.000 0.858 197 N CB 0.448 38.911 38.487 -0.040 0.000 0.970 197 N HN 0.315 nan 8.380 nan 0.000 0.471 198 N N -0.723 117.912 118.700 -0.107 0.000 2.324 198 N HA 0.074 4.814 4.740 0.000 0.000 0.235 198 N C -0.578 175.006 175.510 0.124 0.000 1.162 198 N CA -0.014 52.964 53.050 -0.121 0.000 0.834 198 N CB 0.424 38.655 38.487 -0.426 0.000 1.354 198 N HN -0.042 nan 8.380 nan 0.000 0.471 199 F N 3.197 123.060 119.950 -0.144 0.000 2.640 199 F HA 0.203 4.730 4.527 0.000 0.000 0.354 199 F C 0.750 176.509 175.800 -0.068 0.000 1.213 199 F CA -0.598 57.347 58.000 -0.092 0.000 1.314 199 F CB -0.567 38.384 39.000 -0.082 0.000 1.679 199 F HN -0.194 nan 8.300 nan 0.000 0.622 200 T N -3.016 111.579 114.554 0.069 0.000 2.771 200 T HA 0.259 4.609 4.350 0.000 0.000 0.281 200 T C 1.308 176.015 174.700 0.012 0.000 0.982 200 T CA -0.150 61.971 62.100 0.036 0.000 0.978 200 T CB 1.538 70.419 68.868 0.022 0.000 0.930 200 T HN 0.365 nan 8.240 nan 0.000 0.447 201 S N 3.202 118.912 115.700 0.015 0.000 2.448 201 S HA -0.330 4.140 4.470 0.000 0.000 0.250 201 S C 2.213 176.817 174.600 0.006 0.000 1.088 201 S CA 1.472 59.678 58.200 0.009 0.000 1.058 201 S CB -1.148 62.060 63.200 0.014 0.000 0.873 201 S HN 1.194 nan 8.310 nan 0.000 0.473 202 A N 1.627 124.451 122.820 0.008 0.000 2.014 202 A HA 0.151 4.471 4.320 0.000 0.000 0.218 202 A C 2.318 179.907 177.584 0.008 0.000 1.163 202 A CA 1.029 53.073 52.037 0.011 0.000 0.652 202 A CB -0.343 18.666 19.000 0.016 0.000 0.808 202 A HN 0.661 nan 8.150 nan 0.000 0.449 203 R N -1.475 119.022 120.500 -0.004 0.000 2.312 203 R HA 0.345 4.685 4.340 0.000 0.000 0.205 203 R C -0.015 176.264 176.300 -0.036 0.000 0.904 203 R CA -0.021 56.070 56.100 -0.016 0.000 1.052 203 R CB 0.099 30.376 30.300 -0.039 0.000 1.014 203 R HN 0.429 nan 8.270 nan 0.000 0.503 204 M N 0.225 119.804 119.600 -0.035 0.000 2.367 204 M HA 0.433 4.914 4.480 0.000 0.000 0.339 204 M C -0.678 175.630 176.300 0.013 0.000 1.177 204 M CA -0.557 54.722 55.300 -0.035 0.000 1.068 204 M CB 2.162 34.727 32.600 -0.058 0.000 1.602 204 M HN -0.048 nan 8.290 nan 0.000 0.457 205 A N 3.175 126.030 122.820 0.058 0.000 2.522 205 A HA 0.501 4.821 4.320 0.000 0.000 0.285 205 A C -1.051 176.612 177.584 0.132 0.000 1.198 205 A CA -0.614 51.459 52.037 0.060 0.000 0.742 205 A CB 0.548 19.550 19.000 0.002 0.000 1.176 205 A HN 0.761 nan 8.150 nan 0.000 0.444 206 L N 4.726 126.001 121.223 0.087 0.000 2.376 206 L HA 0.289 4.629 4.340 0.000 0.000 0.250 206 L C 0.248 177.180 176.870 0.103 0.000 1.335 206 L CA 0.471 55.373 54.840 0.104 0.000 1.214 206 L CB -0.915 41.172 42.059 0.046 0.000 1.395 206 L HN 0.470 nan 8.230 nan 0.000 0.424 207 V N 1.957 121.970 119.914 0.166 0.000 3.816 207 V HA 0.722 4.842 4.120 0.000 0.000 0.281 207 V C 1.044 177.213 176.094 0.124 0.000 1.027 207 V CA 0.087 62.445 62.300 0.097 0.000 1.032 207 V CB 0.370 32.187 31.823 -0.010 0.000 1.226 207 V HN 0.838 nan 8.190 nan 0.000 0.448 208 G N -0.724 108.129 108.800 0.089 0.000 2.376 208 G HA2 0.461 4.421 3.960 0.000 0.000 0.302 208 G HA3 0.461 4.421 3.960 0.000 0.000 0.302 208 G C -1.643 173.272 174.900 0.025 0.000 1.586 208 G CA -0.723 44.417 45.100 0.067 0.000 0.907 208 G HN 0.516 nan 8.290 nan 0.000 0.655 209 I N -0.041 120.539 120.570 0.016 0.000 3.108 209 I HA 0.639 4.809 4.170 0.000 0.000 0.312 209 I C 1.343 177.441 176.117 -0.031 0.000 1.095 209 I CA -0.184 61.109 61.300 -0.013 0.000 1.000 209 I CB 2.187 40.188 38.000 0.001 0.000 1.229 209 I HN 1.582 nan 8.210 nan 0.000 0.454 210 G N 2.351 111.114 108.800 -0.061 0.000 2.321 210 G HA2 -0.146 3.814 3.960 0.000 0.000 0.287 210 G HA3 -0.146 3.814 3.960 0.000 0.000 0.287 210 G C -0.255 174.582 174.900 -0.105 0.000 1.018 210 G CA 0.613 45.663 45.100 -0.084 0.000 0.855 210 G HN 0.816 nan 8.290 nan 0.000 0.507 211 V N -5.129 114.715 119.914 -0.116 0.000 3.188 211 V HA 0.852 4.972 4.120 0.000 0.000 0.305 211 V C -0.202 175.825 176.094 -0.111 0.000 1.232 211 V CA -2.001 60.237 62.300 -0.104 0.000 1.043 211 V CB 2.114 33.903 31.823 -0.057 0.000 1.068 211 V HN 0.169 nan 8.190 nan 0.000 0.439 212 K N 0.363 120.710 120.400 -0.088 0.000 2.183 212 K HA 0.340 4.660 4.320 0.000 0.000 0.274 212 K C 0.777 177.386 176.600 0.015 0.000 1.009 212 K CA -0.263 55.994 56.287 -0.051 0.000 0.888 212 K CB 1.086 33.556 32.500 -0.049 0.000 1.078 212 K HN 1.001 nan 8.250 nan 0.000 0.459 213 H N 1.901 120.933 119.070 -0.064 0.000 2.431 213 H HA -0.176 4.380 4.556 0.000 0.000 0.297 213 H C 1.635 176.944 175.328 -0.030 0.000 1.115 213 H CA 2.767 58.788 56.048 -0.045 0.000 1.277 213 H CB 0.349 30.087 29.762 -0.040 0.000 1.372 213 H HN 0.692 nan 8.280 nan 0.000 0.516 214 S N -0.778 114.924 115.700 0.004 0.000 2.419 214 S HA -0.142 4.328 4.470 0.000 0.000 0.233 214 S C 1.543 176.105 174.600 -0.063 0.000 1.016 214 S CA 1.284 59.462 58.200 -0.036 0.000 0.974 214 S CB 0.088 63.289 63.200 0.001 0.000 0.786 214 S HN 0.454 nan 8.310 nan 0.000 0.492 215 D N 1.659 122.021 120.400 -0.064 0.000 2.191 215 D HA 0.056 4.696 4.640 0.000 0.000 0.221 215 D C 1.979 178.223 176.300 -0.093 0.000 1.006 215 D CA 0.717 54.678 54.000 -0.064 0.000 0.910 215 D CB -0.860 39.906 40.800 -0.056 0.000 1.031 215 D HN 0.322 nan 8.370 nan 0.000 0.447 216 L N 1.739 122.901 121.223 -0.101 0.000 2.171 216 L HA -0.237 4.103 4.340 0.000 0.000 0.216 216 L C 1.997 178.781 176.870 -0.144 0.000 1.084 216 L CA 1.794 56.570 54.840 -0.108 0.000 0.771 216 L CB -0.554 41.459 42.059 -0.077 0.000 0.890 216 L HN 0.008 nan 8.230 nan 0.000 0.437 217 K N -0.968 119.298 120.400 -0.225 0.000 1.980 217 K HA -0.234 4.086 4.320 0.000 0.000 0.208 217 K C 2.151 178.691 176.600 -0.100 0.000 1.043 217 K CA 1.436 57.584 56.287 -0.233 0.000 0.938 217 K CB -0.374 31.917 32.500 -0.348 0.000 0.724 217 K HN 0.520 nan 8.250 nan 0.000 0.438 218 Q N 0.545 120.301 119.800 -0.073 0.000 2.142 218 Q HA -0.221 4.119 4.340 0.000 0.000 0.213 218 Q C 1.919 177.952 176.000 0.055 0.000 1.004 218 Q CA 2.547 58.346 55.803 -0.006 0.000 0.883 218 Q CB -0.116 28.621 28.738 -0.002 0.000 0.939 218 Q HN 0.275 nan 8.270 nan 0.000 0.413 219 V N 0.630 120.551 119.914 0.012 0.000 2.270 219 V HA -0.273 3.847 4.120 0.000 0.000 0.245 219 V C 2.415 178.572 176.094 0.106 0.000 1.043 219 V CA 1.673 63.987 62.300 0.025 0.000 1.014 219 V CB -1.333 30.363 31.823 -0.212 0.000 0.645 219 V HN 0.588 nan 8.190 nan 0.000 0.447 220 A N 1.060 123.891 122.820 0.019 0.000 1.909 220 A HA -0.371 3.949 4.320 0.000 0.000 0.221 220 A C 2.204 179.825 177.584 0.061 0.000 1.223 220 A CA 2.802 54.855 52.037 0.028 0.000 0.658 220 A CB -0.714 18.277 19.000 -0.015 0.000 0.831 220 A HN 0.826 nan 8.150 nan 0.000 0.462 221 E N -0.786 119.444 120.200 0.051 0.000 2.028 221 E HA -0.242 4.108 4.350 0.000 0.000 0.190 221 E C 2.119 178.753 176.600 0.056 0.000 0.984 221 E CA 1.207 57.633 56.400 0.043 0.000 0.800 221 E CB -0.561 29.151 29.700 0.021 0.000 0.758 221 E HN 0.759 nan 8.360 nan 0.000 0.448 222 Q N -0.219 119.635 119.800 0.091 0.000 2.084 222 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 222 Q C 1.799 177.766 176.000 -0.055 0.000 0.978 222 Q CA 1.601 57.416 55.803 0.020 0.000 0.844 222 Q CB -0.107 28.655 28.738 0.040 0.000 0.898 222 Q HN 0.311 nan 8.270 nan 0.000 0.426 223 F N -0.166 119.769 119.950 -0.025 0.000 2.698 223 F HA 0.160 4.687 4.527 0.000 0.000 0.295 223 F C 0.635 176.422 175.800 -0.022 0.000 1.124 223 F CA 0.139 58.124 58.000 -0.026 0.000 1.426 223 F CB 0.428 39.410 39.000 -0.030 0.000 1.120 223 F HN -0.079 nan 8.300 nan 0.000 0.583 224 L N 0.776 122.087 121.223 0.147 0.000 2.265 224 L HA 0.236 4.576 4.340 0.000 0.000 0.288 224 L C 0.308 177.201 176.870 0.039 0.000 1.058 224 L CA -0.214 54.673 54.840 0.079 0.000 0.809 224 L CB 1.044 43.140 42.059 0.061 0.000 1.179 224 L HN 0.011 nan 8.230 nan 0.000 0.429 225 N N 2.435 121.151 118.700 0.027 0.000 2.433 225 N HA 0.102 4.842 4.740 0.000 0.000 0.213 225 N C 0.099 175.616 175.510 0.012 0.000 1.032 225 N CA -0.299 52.756 53.050 0.010 0.000 1.047 225 N CB -0.079 38.408 38.487 -0.000 0.000 1.293 225 N HN 0.400 nan 8.380 nan 0.000 0.524 226 I N 2.506 123.085 120.570 0.015 0.000 3.236 226 I HA -0.295 3.875 4.170 0.000 0.000 0.308 226 I C 0.732 176.859 176.117 0.018 0.000 1.019 226 I CA 0.405 61.717 61.300 0.019 0.000 2.114 226 I CB 0.359 38.380 38.000 0.036 0.000 1.012 226 I HN 0.205 nan 8.210 nan 0.000 0.401 227 R N 4.354 124.863 120.500 0.015 0.000 3.064 227 R HA 0.274 4.614 4.340 0.000 0.000 0.280 227 R C 0.575 176.885 176.300 0.016 0.000 1.182 227 R CA 0.568 56.676 56.100 0.013 0.000 1.155 227 R CB -0.042 30.265 30.300 0.011 0.000 1.112 227 R HN 0.896 nan 8.270 nan 0.000 0.564 228 S N -2.056 113.652 115.700 0.014 0.000 2.855 228 S HA 0.678 5.148 4.470 0.000 0.000 0.308 228 S C -0.112 174.497 174.600 0.015 0.000 1.077 228 S CA -0.002 58.206 58.200 0.014 0.000 0.896 228 S CB 1.078 64.286 63.200 0.013 0.000 1.339 228 S HN 0.934 nan 8.310 nan 0.000 0.602 229 G N -0.108 108.702 108.800 0.017 0.000 3.277 229 G HA2 0.285 4.245 3.960 0.000 0.000 0.684 229 G HA3 0.285 4.245 3.960 0.000 0.000 0.684 229 G C 0.585 175.498 174.900 0.023 0.000 0.923 229 G CA -0.185 44.927 45.100 0.020 0.000 0.779 229 G HN 1.862 nan 8.290 nan 0.000 0.508 230 A N 2.244 125.083 122.820 0.031 0.000 2.310 230 A HA 0.408 4.728 4.320 0.000 0.000 0.206 230 A C 3.092 180.699 177.584 0.038 0.000 1.253 230 A CA 1.998 54.060 52.037 0.042 0.000 0.768 230 A CB -0.938 18.103 19.000 0.069 0.000 0.755 230 A HN 3.002 nan 8.150 nan 0.000 0.505 231 G N -0.811 108.005 108.800 0.025 0.000 3.282 231 G HA2 -0.391 3.570 3.960 0.000 0.000 0.367 231 G HA3 -0.391 3.570 3.960 0.000 0.000 0.367 231 G C 0.621 175.539 174.900 0.030 0.000 1.377 231 G CA 1.276 46.388 45.100 0.019 0.000 1.254 231 G HN 0.952 nan 8.290 nan 0.000 0.717 232 T N 1.662 116.240 114.554 0.040 0.000 2.771 232 T HA 0.635 4.985 4.350 0.000 0.000 0.281 232 T C 0.099 174.877 174.700 0.130 0.000 0.982 232 T CA 0.157 62.298 62.100 0.068 0.000 0.978 232 T CB 1.655 70.562 68.868 0.065 0.000 0.930 232 T HN 0.514 nan 8.240 nan 0.000 0.447 233 S N 1.774 117.530 115.700 0.094 0.000 2.672 233 S HA 0.491 4.961 4.470 0.000 0.000 0.276 233 S C 0.362 174.967 174.600 0.010 0.000 1.207 233 S CA -0.746 57.506 58.200 0.088 0.000 1.002 233 S CB 1.377 64.605 63.200 0.046 0.000 0.998 233 S HN 0.671 nan 8.310 nan 0.000 0.542 234 S N 1.380 117.008 115.700 -0.120 0.000 2.465 234 S HA 0.450 4.920 4.470 0.000 0.000 0.279 234 S C 0.140 174.654 174.600 -0.142 0.000 1.201 234 S CA -0.910 57.107 58.200 -0.305 0.000 1.053 234 S CB 0.075 62.899 63.200 -0.626 0.000 0.953 234 S HN 0.816 nan 8.310 nan 0.000 0.488 235 A N 6.422 129.183 122.820 -0.099 0.000 2.618 235 A HA 0.191 4.511 4.320 0.000 0.000 0.293 235 A C 0.607 178.172 177.584 -0.032 0.000 1.413 235 A CA -0.082 51.929 52.037 -0.043 0.000 1.074 235 A CB -0.737 18.249 19.000 -0.023 0.000 1.087 235 A HN 0.910 nan 8.150 nan 0.000 0.553 236 K N 0.966 121.355 120.400 -0.018 0.000 2.538 236 K HA -0.057 4.263 4.320 0.000 0.000 0.264 236 K C 0.659 177.287 176.600 0.046 0.000 1.010 236 K CA 0.795 57.090 56.287 0.013 0.000 1.107 236 K CB 0.078 32.594 32.500 0.027 0.000 0.780 236 K HN 0.792 nan 8.250 nan 0.000 0.466 237 A N 3.718 126.592 122.820 0.091 0.000 2.451 237 A HA 0.126 4.447 4.320 0.000 0.000 0.266 237 A C 0.124 177.796 177.584 0.146 0.000 1.119 237 A CA -0.135 52.011 52.037 0.182 0.000 0.786 237 A CB 0.119 19.339 19.000 0.366 0.000 1.061 237 A HN 0.599 nan 8.150 nan 0.000 0.503 238 T N 2.273 116.903 114.554 0.127 0.000 2.909 238 T HA 0.353 4.703 4.350 0.000 0.000 0.289 238 T C -0.339 174.402 174.700 0.068 0.000 1.005 238 T CA 0.211 62.367 62.100 0.093 0.000 1.084 238 T CB 0.555 69.469 68.868 0.076 0.000 0.975 238 T HN 0.502 nan 8.240 nan 0.000 0.509 239 Y N 1.387 121.639 120.300 -0.080 0.000 2.323 239 Y HA 0.337 4.887 4.550 0.000 0.000 0.331 239 Y C 0.058 175.981 175.900 0.039 0.000 1.092 239 Y CA -0.921 57.078 58.100 -0.168 0.000 1.150 239 Y CB 0.786 39.132 38.460 -0.190 0.000 1.200 239 Y HN 0.819 nan 8.280 nan 0.000 0.472 240 W N 4.440 125.807 121.300 0.110 0.000 2.984 240 W HA 0.336 4.996 4.660 0.000 0.000 0.288 240 W C 0.752 177.468 176.519 0.328 0.000 1.016 240 W CA 1.332 58.777 57.345 0.167 0.000 1.835 240 W CB -0.380 29.103 29.460 0.038 0.000 1.201 240 W HN 0.768 nan 8.180 nan 0.000 0.529 241 G N 1.127 110.001 108.800 0.124 0.000 2.580 241 G HA2 0.137 4.097 3.960 0.000 0.000 0.204 241 G HA3 0.137 4.097 3.960 0.000 0.000 0.204 241 G C -0.004 174.504 174.900 -0.654 0.000 1.107 241 G CA -0.126 44.985 45.100 0.019 0.000 0.881 241 G HN 0.697 nan 8.290 nan 0.000 0.497 242 G N -0.804 107.317 108.800 -1.133 0.000 2.434 242 G HA2 0.655 4.615 3.960 0.000 0.000 0.330 242 G HA3 0.655 4.615 3.960 0.000 0.000 0.330 242 G C -0.500 173.982 174.900 -0.697 0.000 1.155 242 G CA -0.446 43.725 45.100 -1.549 0.000 0.917 242 G HN 0.335 nan 8.290 nan 0.000 0.493 243 E N 0.289 120.188 120.200 -0.502 0.000 2.145 243 E HA 0.449 4.799 4.350 0.000 0.000 0.270 243 E C -0.790 175.702 176.600 -0.181 0.000 0.906 243 E CA -0.420 55.826 56.400 -0.257 0.000 0.761 243 E CB 1.398 31.008 29.700 -0.150 0.000 1.116 243 E HN 0.292 nan 8.360 nan 0.000 0.408 244 I N 4.453 124.937 120.570 -0.142 0.000 2.439 244 I HA 0.380 4.550 4.170 0.000 0.000 0.283 244 I C -0.501 175.562 176.117 -0.089 0.000 1.023 244 I CA -0.621 60.638 61.300 -0.070 0.000 1.100 244 I CB 1.563 39.551 38.000 -0.020 0.000 1.238 244 I HN 0.284 nan 8.210 nan 0.000 0.445 245 R N 4.590 125.041 120.500 -0.083 0.000 2.393 245 R HA 0.338 4.678 4.340 0.000 0.000 0.315 245 R C -0.385 175.881 176.300 -0.056 0.000 0.952 245 R CA -0.585 55.450 56.100 -0.108 0.000 0.842 245 R CB 2.126 32.314 30.300 -0.186 0.000 1.163 245 R HN 0.495 nan 8.270 nan 0.000 0.450 246 E N 3.333 123.504 120.200 -0.048 0.000 2.561 246 E HA 0.026 4.376 4.350 0.000 0.000 0.225 246 E C -0.852 175.740 176.600 -0.013 0.000 1.035 246 E CA -0.675 55.715 56.400 -0.015 0.000 0.904 246 E CB 0.739 30.440 29.700 0.002 0.000 1.291 246 E HN 0.339 nan 8.360 nan 0.000 0.444 247 Q N 2.502 122.294 119.800 -0.013 0.000 2.308 247 Q HA -0.141 4.199 4.340 0.000 0.000 0.313 247 Q C -0.153 175.859 176.000 0.019 0.000 1.075 247 Q CA 1.239 57.041 55.803 -0.002 0.000 0.995 247 Q CB 0.090 28.829 28.738 0.003 0.000 1.107 247 Q HN 0.701 nan 8.270 nan 0.000 0.380 248 N N 2.097 120.817 118.700 0.033 0.000 2.261 248 N HA 0.170 4.910 4.740 0.000 0.000 0.241 248 N C 0.700 176.259 175.510 0.081 0.000 1.374 248 N CA -0.037 53.046 53.050 0.055 0.000 0.802 248 N CB 0.245 38.769 38.487 0.061 0.000 1.339 248 N HN 0.740 nan 8.380 nan 0.000 0.498 249 G N 1.389 110.230 108.800 0.069 0.000 2.249 249 G HA2 -0.399 3.561 3.960 0.000 0.000 0.269 249 G HA3 -0.399 3.561 3.960 0.000 0.000 0.269 249 G C 0.052 175.014 174.900 0.103 0.000 0.979 249 G CA 1.123 46.265 45.100 0.069 0.000 0.644 249 G HN 0.761 nan 8.290 nan 0.000 0.546 250 H N 1.710 120.794 119.070 0.025 0.000 2.975 250 H HA 0.340 4.896 4.556 0.000 0.000 0.303 250 H C 2.010 177.363 175.328 0.042 0.000 1.023 250 H CA 0.760 56.828 56.048 0.034 0.000 1.473 250 H CB 0.765 30.549 29.762 0.036 0.000 1.498 250 H HN 0.322 nan 8.280 nan 0.000 0.549 251 S N 4.809 120.602 115.700 0.155 0.000 2.413 251 S HA -0.160 4.310 4.470 0.000 0.000 0.237 251 S C 1.010 175.745 174.600 0.224 0.000 1.044 251 S CA 0.867 59.156 58.200 0.148 0.000 1.024 251 S CB -0.192 63.036 63.200 0.046 0.000 0.829 251 S HN 0.531 nan 8.310 nan 0.000 0.475 252 L N 2.441 123.911 121.223 0.412 0.000 2.265 252 L HA 0.477 4.817 4.340 0.000 0.000 0.289 252 L C -0.691 176.284 176.870 0.176 0.000 1.033 252 L CA -0.842 54.147 54.840 0.249 0.000 0.814 252 L CB 1.623 43.844 42.059 0.269 0.000 1.203 252 L HN -0.023 nan 8.230 nan 0.000 0.423 253 V N 3.660 123.631 119.914 0.096 0.000 2.439 253 V HA 0.115 4.235 4.120 0.000 0.000 0.271 253 V C 0.531 176.645 176.094 0.033 0.000 1.040 253 V CA -0.200 62.134 62.300 0.056 0.000 1.002 253 V CB -0.014 31.821 31.823 0.021 0.000 1.000 253 V HN 0.593 nan 8.190 nan 0.000 0.477 254 H N 2.937 121.962 119.070 -0.074 0.000 2.495 254 H HA 0.805 5.361 4.556 0.000 0.000 0.350 254 H C 0.070 175.261 175.328 -0.228 0.000 1.202 254 H CA -0.001 56.008 56.048 -0.066 0.000 1.322 254 H CB 2.066 31.808 29.762 -0.033 0.000 1.544 254 H HN 0.760 nan 8.280 nan 0.000 0.565 255 A N 0.411 123.005 122.820 -0.376 0.000 2.590 255 A HA 0.597 4.917 4.320 0.000 0.000 0.296 255 A C -1.745 175.368 177.584 -0.784 0.000 1.050 255 A CA -0.019 51.743 52.037 -0.459 0.000 0.697 255 A CB 1.246 20.124 19.000 -0.204 0.000 1.277 255 A HN 0.768 nan 8.150 nan 0.000 0.411 256 A N 0.657 123.080 122.820 -0.661 0.000 2.437 256 A HA 0.703 5.023 4.320 0.000 0.000 0.293 256 A C -1.454 175.808 177.584 -0.537 0.000 1.038 256 A CA -0.407 51.216 52.037 -0.690 0.000 0.708 256 A CB 1.478 20.015 19.000 -0.771 0.000 1.251 256 A HN 1.715 nan 8.150 nan 0.000 0.409 257 V N 3.501 122.982 119.914 -0.721 0.000 2.443 257 V HA 0.662 4.782 4.120 0.000 0.000 0.293 257 V C 0.069 176.030 176.094 -0.222 0.000 1.021 257 V CA -0.234 61.781 62.300 -0.475 0.000 0.848 257 V CB 1.149 32.683 31.823 -0.481 0.000 0.998 257 V HN 1.442 nan 8.190 nan 0.000 0.424 258 V N 2.659 122.558 119.914 -0.025 0.000 3.156 258 V HA 0.924 5.044 4.120 0.000 0.000 0.311 258 V C -0.484 175.638 176.094 0.046 0.000 1.208 258 V CA -0.388 62.026 62.300 0.190 0.000 1.063 258 V CB 2.664 34.635 31.823 0.246 0.000 1.098 258 V HN 0.685 nan 8.190 nan 0.000 0.452 259 T N 0.548 115.169 114.554 0.113 0.000 2.883 259 T HA 0.396 4.746 4.350 0.000 0.000 0.301 259 T C -0.826 173.988 174.700 0.191 0.000 1.158 259 T CA -0.366 61.772 62.100 0.062 0.000 1.007 259 T CB 1.745 70.479 68.868 -0.222 0.000 1.186 259 T HN 1.112 nan 8.240 nan 0.000 0.499 260 E N 0.615 121.039 120.200 0.373 0.000 2.608 260 E HA 0.207 4.557 4.350 0.000 0.000 0.259 260 E C 0.665 177.285 176.600 0.033 0.000 0.951 260 E CA 0.293 56.847 56.400 0.258 0.000 0.945 260 E CB 0.201 30.063 29.700 0.271 0.000 0.916 260 E HN 0.723 nan 8.360 nan 0.000 0.477 261 G N 3.096 111.851 108.800 -0.075 0.000 3.441 261 G HA2 0.621 4.581 3.960 0.000 0.000 0.195 261 G HA3 0.621 4.581 3.960 0.000 0.000 0.195 261 G C -0.590 174.158 174.900 -0.254 0.000 1.633 261 G CA 0.284 45.152 45.100 -0.387 0.000 0.895 261 G HN 0.734 nan 8.290 nan 0.000 0.654 262 A N -1.570 121.109 122.820 -0.235 0.000 2.414 262 A HA 0.931 5.251 4.320 0.000 0.000 0.278 262 A C -0.151 177.439 177.584 0.011 0.000 1.228 262 A CA 0.231 52.269 52.037 0.002 0.000 0.857 262 A CB 1.091 20.180 19.000 0.149 0.000 1.389 262 A HN 1.711 nan 8.150 nan 0.000 0.452 263 A N -1.119 121.734 122.820 0.055 0.000 2.414 263 A HA 0.720 5.040 4.320 0.000 0.000 0.278 263 A C -0.240 177.379 177.584 0.059 0.000 1.228 263 A CA -0.452 51.623 52.037 0.063 0.000 0.857 263 A CB 0.145 19.193 19.000 0.079 0.000 1.389 263 A HN 1.285 nan 8.150 nan 0.000 0.452 264 V N 0.393 120.348 119.914 0.068 0.000 3.139 264 V HA 0.372 4.492 4.120 0.000 0.000 0.307 264 V C 1.954 178.078 176.094 0.050 0.000 1.095 264 V CA 1.405 63.742 62.300 0.061 0.000 1.160 264 V CB -0.089 31.779 31.823 0.074 0.000 1.003 264 V HN 2.158 nan 8.190 nan 0.000 0.489 265 G N 2.766 111.589 108.800 0.039 0.000 5.186 265 G HA2 -0.403 3.558 3.960 0.000 0.000 0.291 265 G HA3 -0.403 3.558 3.960 0.000 0.000 0.291 265 G C 0.845 175.761 174.900 0.027 0.000 1.394 265 G CA 0.851 45.967 45.100 0.027 0.000 1.121 265 G HN 1.569 nan 8.290 nan 0.000 0.802 266 S N 1.792 117.513 115.700 0.035 0.000 3.566 266 S HA 0.164 4.634 4.470 0.000 0.000 0.426 266 S C 1.731 176.351 174.600 0.033 0.000 1.154 266 S CA 0.934 59.155 58.200 0.036 0.000 0.946 266 S CB 0.169 63.399 63.200 0.051 0.000 0.666 266 S HN 1.979 nan 8.310 nan 0.000 0.494 267 A N 4.014 126.844 122.820 0.015 0.000 2.225 267 A HA -0.045 4.276 4.320 0.000 0.000 0.215 267 A C 1.913 179.498 177.584 0.002 0.000 1.164 267 A CA 1.386 53.425 52.037 0.003 0.000 0.710 267 A CB -0.466 18.526 19.000 -0.013 0.000 0.780 267 A HN 1.000 nan 8.150 nan 0.000 0.473 268 E N -0.112 120.102 120.200 0.023 0.000 2.274 268 E HA -0.023 4.327 4.350 0.000 0.000 0.194 268 E C 1.858 178.521 176.600 0.105 0.000 0.996 268 E CA 0.759 57.173 56.400 0.024 0.000 0.840 268 E CB -0.152 29.587 29.700 0.064 0.000 0.772 268 E HN 0.580 nan 8.360 nan 0.000 0.491 269 A N 1.255 124.161 122.820 0.144 0.000 1.898 269 A HA -0.107 4.213 4.320 0.000 0.000 0.214 269 A C 1.920 179.612 177.584 0.180 0.000 1.183 269 A CA 0.935 53.109 52.037 0.228 0.000 0.622 269 A CB -0.403 18.673 19.000 0.128 0.000 0.824 269 A HN 0.239 nan 8.150 nan 0.000 0.444 270 N N 0.993 119.741 118.700 0.079 0.000 2.094 270 N HA -0.212 4.528 4.740 0.000 0.000 0.191 270 N C 1.973 177.504 175.510 0.035 0.000 1.023 270 N CA 1.569 54.649 53.050 0.051 0.000 0.857 270 N CB -0.539 37.953 38.487 0.008 0.000 1.013 270 N HN 0.472 nan 8.380 nan 0.000 0.426 271 A N 1.354 124.146 122.820 -0.046 0.000 1.869 271 A HA -0.195 4.125 4.320 0.000 0.000 0.218 271 A C 2.127 179.614 177.584 -0.160 0.000 1.203 271 A CA 1.539 53.477 52.037 -0.164 0.000 0.638 271 A CB -1.236 17.561 19.000 -0.338 0.000 0.831 271 A HN 0.231 nan 8.150 nan 0.000 0.450 272 F N 0.735 120.640 119.950 -0.075 0.000 2.069 272 F HA -0.224 4.303 4.527 0.000 0.000 0.298 272 F C 2.901 178.774 175.800 0.122 0.000 1.113 272 F CA 1.753 59.704 58.000 -0.081 0.000 1.214 272 F CB -0.719 38.181 39.000 -0.167 0.000 0.978 272 F HN 0.161 nan 8.300 nan 0.000 0.474 273 S N 0.062 115.939 115.700 0.294 0.000 2.399 273 S HA -0.230 4.240 4.470 0.000 0.000 0.235 273 S C 2.148 176.848 174.600 0.165 0.000 1.063 273 S CA 1.574 59.878 58.200 0.173 0.000 1.070 273 S CB -0.796 62.492 63.200 0.146 0.000 0.904 273 S HN 0.171 nan 8.310 nan 0.000 0.456 274 V N 1.252 121.267 119.914 0.169 0.000 2.379 274 V HA -0.045 4.075 4.120 0.000 0.000 0.245 274 V C 2.125 178.314 176.094 0.159 0.000 1.044 274 V CA 1.350 63.755 62.300 0.175 0.000 1.036 274 V CB -0.583 31.291 31.823 0.086 0.000 0.664 274 V HN 0.400 nan 8.190 nan 0.000 0.453 275 L N 0.151 121.456 121.223 0.138 0.000 2.265 275 L HA -0.159 4.181 4.340 0.000 0.000 0.215 275 L C 2.244 179.275 176.870 0.268 0.000 1.117 275 L CA 1.878 56.821 54.840 0.171 0.000 0.782 275 L CB -0.858 41.277 42.059 0.127 0.000 0.914 275 L HN 0.426 nan 8.230 nan 0.000 0.441 276 Q N -1.239 118.718 119.800 0.263 0.000 1.917 276 Q HA -0.231 4.109 4.340 0.000 0.000 0.205 276 Q C 2.155 178.167 176.000 0.020 0.000 0.988 276 Q CA 1.777 57.639 55.803 0.099 0.000 0.851 276 Q CB -0.277 28.412 28.738 -0.082 0.000 0.916 276 Q HN 0.588 nan 8.270 nan 0.000 0.424 277 H N -0.501 118.638 119.070 0.116 0.000 2.426 277 H HA -0.118 4.438 4.556 0.000 0.000 0.298 277 H C 2.164 177.538 175.328 0.076 0.000 1.107 277 H CA 1.531 57.630 56.048 0.084 0.000 1.298 277 H CB -0.186 29.619 29.762 0.070 0.000 1.377 277 H HN 0.174 nan 8.280 nan 0.000 0.519 278 V N 0.861 120.888 119.914 0.189 0.000 2.626 278 V HA -0.176 3.944 4.120 0.000 0.000 0.252 278 V C 2.441 178.596 176.094 0.102 0.000 1.067 278 V CA 1.121 63.497 62.300 0.125 0.000 1.081 278 V CB -0.361 31.522 31.823 0.100 0.000 0.686 278 V HN 0.237 nan 8.190 nan 0.000 0.468 279 L N -0.105 121.181 121.223 0.106 0.000 2.529 279 L HA 0.481 4.821 4.340 0.000 0.000 0.223 279 L C 0.985 177.913 176.870 0.097 0.000 1.113 279 L CA 0.748 55.636 54.840 0.081 0.000 0.861 279 L CB 0.026 42.123 42.059 0.064 0.000 1.012 279 L HN 0.465 nan 8.230 nan 0.000 0.461 280 G N 0.571 109.441 108.800 0.116 0.000 3.444 280 G HA2 0.164 4.124 3.960 0.000 0.000 0.685 280 G HA3 0.164 4.124 3.960 0.000 0.000 0.685 280 G C -0.563 174.411 174.900 0.123 0.000 1.145 280 G CA -0.497 44.688 45.100 0.142 0.000 0.973 280 G HN 0.245 nan 8.290 nan 0.000 0.525 281 A N 2.004 124.909 122.820 0.141 0.000 3.030 281 A HA 0.932 5.252 4.320 0.000 0.000 0.335 281 A C 1.148 178.800 177.584 0.113 0.000 1.089 281 A CA 0.745 52.842 52.037 0.099 0.000 0.807 281 A CB 0.366 19.385 19.000 0.032 0.000 1.099 281 A HN 2.832 nan 8.150 nan 0.000 0.474 282 G N 3.244 112.104 108.800 0.099 0.000 2.694 282 G HA2 -0.080 3.880 3.960 0.000 0.000 0.247 282 G HA3 -0.080 3.880 3.960 0.000 0.000 0.247 282 G C -1.524 173.430 174.900 0.089 0.000 0.989 282 G CA -0.452 44.697 45.100 0.082 0.000 1.252 282 G HN 0.722 nan 8.290 nan 0.000 0.483 283 P HA -0.106 nan 4.420 nan 0.000 0.273 283 P C 1.144 178.466 177.300 0.037 0.000 1.177 283 P CA 0.375 63.514 63.100 0.065 0.000 0.765 283 P CB 0.364 32.103 31.700 0.065 0.000 0.780 284 L N 0.629 121.861 121.223 0.015 0.000 2.766 284 L HA 0.312 4.652 4.340 0.000 0.000 0.242 284 L C 0.904 177.772 176.870 -0.004 0.000 1.136 284 L CA 0.018 54.863 54.840 0.008 0.000 0.933 284 L CB -0.268 41.794 42.059 0.005 0.000 1.241 284 L HN 0.328 nan 8.230 nan 0.000 0.522 285 I N -2.210 118.352 120.570 -0.012 0.000 2.468 285 I HA 0.368 4.538 4.170 0.000 0.000 0.285 285 I C -0.161 175.945 176.117 -0.018 0.000 1.039 285 I CA -0.835 60.453 61.300 -0.019 0.000 1.074 285 I CB 1.686 39.667 38.000 -0.031 0.000 1.228 285 I HN -0.042 nan 8.210 nan 0.000 0.436 286 K N 6.619 127.011 120.400 -0.012 0.000 2.440 286 K HA 0.037 4.357 4.320 0.000 0.000 0.275 286 K C 0.286 176.876 176.600 -0.016 0.000 1.082 286 K CA 0.535 56.815 56.287 -0.010 0.000 1.135 286 K CB 0.215 32.710 32.500 -0.008 0.000 0.864 286 K HN 0.814 nan 8.250 nan 0.000 0.479 287 R N 0.943 121.433 120.500 -0.016 0.000 3.951 287 R HA -0.180 4.160 4.340 0.000 0.000 0.352 287 R C 0.777 177.054 176.300 -0.039 0.000 1.178 287 R CA 0.493 56.580 56.100 -0.022 0.000 0.949 287 R CB -2.336 27.953 30.300 -0.019 0.000 1.452 287 R HN 0.912 nan 8.270 nan 0.000 0.540 288 G N -0.314 108.456 108.800 -0.050 0.000 2.447 288 G HA2 0.141 4.101 3.960 0.000 0.000 0.269 288 G HA3 0.141 4.101 3.960 0.000 0.000 0.269 288 G C 0.639 175.450 174.900 -0.149 0.000 1.455 288 G CA 0.544 45.593 45.100 -0.085 0.000 1.061 288 G HN 0.184 nan 8.290 nan 0.000 0.545 289 S N -2.466 113.098 115.700 -0.228 0.000 2.820 289 S HA 0.227 4.697 4.470 0.000 0.000 0.265 289 S C 0.512 174.785 174.600 -0.546 0.000 1.043 289 S CA 0.934 58.907 58.200 -0.377 0.000 1.245 289 S CB -0.185 62.885 63.200 -0.217 0.000 1.187 289 S HN 1.054 nan 8.310 nan 0.000 0.673 290 S N 1.285 116.765 115.700 -0.366 0.000 3.755 290 S HA -0.117 4.353 4.470 0.000 0.000 0.308 290 S C 0.869 175.332 174.600 -0.228 0.000 0.816 290 S CA 0.540 58.580 58.200 -0.266 0.000 1.342 290 S CB -0.980 62.072 63.200 -0.248 0.000 1.606 290 S HN 0.492 nan 8.310 nan 0.000 0.476 291 V N 2.427 122.266 119.914 -0.126 0.000 3.052 291 V HA -0.065 4.055 4.120 0.000 0.000 0.254 291 V C 2.149 178.225 176.094 -0.030 0.000 1.100 291 V CA 1.688 63.943 62.300 -0.077 0.000 1.112 291 V CB -0.459 31.330 31.823 -0.056 0.000 0.738 291 V HN 0.834 nan 8.190 nan 0.000 0.469 292 T N -0.339 114.204 114.554 -0.019 0.000 3.155 292 T HA -0.055 4.295 4.350 0.000 0.000 0.264 292 T C 1.081 175.806 174.700 0.042 0.000 1.160 292 T CA 0.917 63.025 62.100 0.012 0.000 1.075 292 T CB -0.130 68.748 68.868 0.016 0.000 0.921 292 T HN 0.352 nan 8.240 nan 0.000 0.533 293 S N 1.544 117.272 115.700 0.046 0.000 2.464 293 S HA 0.213 4.683 4.470 0.000 0.000 0.313 293 S C 1.400 176.064 174.600 0.107 0.000 1.078 293 S CA -0.858 57.406 58.200 0.106 0.000 1.096 293 S CB 0.103 63.414 63.200 0.185 0.000 1.032 293 S HN 0.095 nan 8.310 nan 0.000 0.498 294 K N 3.175 123.623 120.400 0.080 0.000 2.001 294 K HA -0.140 4.180 4.320 0.000 0.000 0.214 294 K C 1.805 178.447 176.600 0.069 0.000 1.050 294 K CA 1.105 57.427 56.287 0.058 0.000 0.934 294 K CB -0.764 31.759 32.500 0.039 0.000 0.718 294 K HN 0.564 nan 8.250 nan 0.000 0.443 295 L N 0.734 121.996 121.223 0.065 0.000 1.951 295 L HA -0.261 4.079 4.340 0.000 0.000 0.222 295 L C 2.390 179.337 176.870 0.129 0.000 1.078 295 L CA 1.797 56.660 54.840 0.037 0.000 0.778 295 L CB -1.083 40.984 42.059 0.014 0.000 0.893 295 L HN 0.173 nan 8.230 nan 0.000 0.436 296 Y N 0.310 120.654 120.300 0.073 0.000 1.956 296 Y HA -0.398 4.152 4.550 0.000 0.000 0.258 296 Y C 2.781 178.780 175.900 0.166 0.000 1.152 296 Y CA 2.397 60.594 58.100 0.161 0.000 1.093 296 Y CB -0.932 37.590 38.460 0.103 0.000 0.945 296 Y HN 0.369 nan 8.280 nan 0.000 0.488 297 Q N -0.307 119.713 119.800 0.367 0.000 2.103 297 Q HA -0.255 4.085 4.340 0.000 0.000 0.213 297 Q C 2.505 178.596 176.000 0.152 0.000 1.008 297 Q CA 1.806 57.727 55.803 0.197 0.000 0.879 297 Q CB -1.468 27.318 28.738 0.080 0.000 0.946 297 Q HN 0.713 nan 8.270 nan 0.000 0.413 298 G N 0.439 109.296 108.800 0.095 0.000 2.513 298 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 298 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 298 G C 1.656 176.537 174.900 -0.032 0.000 1.160 298 G CA 1.560 46.669 45.100 0.016 0.000 0.767 298 G HN 0.309 nan 8.290 nan 0.000 0.571 299 V N 1.645 121.527 119.914 -0.054 0.000 2.295 299 V HA -0.140 3.980 4.120 0.000 0.000 0.246 299 V C 3.357 179.252 176.094 -0.332 0.000 1.049 299 V CA 2.064 64.192 62.300 -0.287 0.000 1.024 299 V CB -1.141 30.364 31.823 -0.528 0.000 0.648 299 V HN 0.512 nan 8.190 nan 0.000 0.447 300 A N 0.091 122.906 122.820 -0.008 0.000 1.917 300 A HA -0.298 4.022 4.320 0.000 0.000 0.219 300 A C 2.208 179.804 177.584 0.020 0.000 1.182 300 A CA 2.218 54.350 52.037 0.158 0.000 0.633 300 A CB -0.565 18.673 19.000 0.397 0.000 0.819 300 A HN 0.598 nan 8.150 nan 0.000 0.448 301 K N -0.664 119.739 120.400 0.004 0.000 2.442 301 K HA 0.012 4.332 4.320 0.000 0.000 0.198 301 K C 1.771 178.339 176.600 -0.053 0.000 1.044 301 K CA 0.833 57.111 56.287 -0.015 0.000 0.948 301 K CB -0.183 32.311 32.500 -0.010 0.000 0.762 301 K HN 0.521 nan 8.250 nan 0.000 0.472 302 A N 0.385 123.142 122.820 -0.104 0.000 1.984 302 A HA 0.040 4.360 4.320 0.000 0.000 0.203 302 A C 1.118 178.610 177.584 -0.154 0.000 1.292 302 A CA 0.292 52.257 52.037 -0.119 0.000 0.782 302 A CB 0.427 19.346 19.000 -0.135 0.000 0.924 302 A HN 0.155 nan 8.150 nan 0.000 0.475 303 T N -0.235 114.181 114.554 -0.231 0.000 2.875 303 T HA 0.406 4.756 4.350 0.000 0.000 0.284 303 T C 1.377 175.954 174.700 -0.205 0.000 0.995 303 T CA 0.396 62.323 62.100 -0.289 0.000 1.060 303 T CB 1.291 69.938 68.868 -0.370 0.000 0.967 303 T HN 0.427 nan 8.240 nan 0.000 0.476 304 T N 2.080 116.462 114.554 -0.287 0.000 2.939 304 T HA 0.156 4.506 4.350 0.000 0.000 0.254 304 T C 0.937 175.599 174.700 -0.063 0.000 1.041 304 T CA 0.118 62.133 62.100 -0.141 0.000 1.142 304 T CB 0.054 68.847 68.868 -0.125 0.000 0.874 304 T HN 0.477 nan 8.240 nan 0.000 0.452 305 Q N 1.940 121.661 119.800 -0.132 0.000 2.414 305 Q HA 0.417 4.757 4.340 0.000 0.000 0.206 305 Q C -2.346 173.763 176.000 0.182 0.000 1.058 305 Q CA -1.950 53.889 55.803 0.061 0.000 1.025 305 Q CB -0.218 28.637 28.738 0.195 0.000 1.196 305 Q HN 0.242 nan 8.270 nan 0.000 0.586 306 P HA 0.093 nan 4.420 nan 0.000 0.270 306 P C -0.844 176.619 177.300 0.272 0.000 1.223 306 P CA 0.298 63.490 63.100 0.153 0.000 0.785 306 P CB 0.342 32.085 31.700 0.071 0.000 0.923 307 F N -1.765 118.179 119.950 -0.010 0.000 3.569 307 F HA 0.660 5.187 4.527 0.000 0.000 0.328 307 F C -2.276 173.441 175.800 -0.138 0.000 1.077 307 F CA -0.916 57.047 58.000 -0.061 0.000 0.832 307 F CB 0.822 39.782 39.000 -0.066 0.000 1.588 307 F HN 0.290 nan 8.300 nan 0.000 0.482 308 D N 0.374 120.738 120.400 -0.060 0.000 2.721 308 D HA 0.632 5.272 4.640 0.000 0.000 0.221 308 D C -1.871 174.411 176.300 -0.031 0.000 1.208 308 D CA 0.325 54.123 54.000 -0.336 0.000 0.755 308 D CB 1.971 42.601 40.800 -0.285 0.000 1.732 308 D HN 1.310 nan 8.370 nan 0.000 0.490 309 A N 1.663 124.400 122.820 -0.139 0.000 2.488 309 A HA 0.775 5.095 4.320 0.000 0.000 0.295 309 A C -1.025 176.558 177.584 -0.001 0.000 1.045 309 A CA -0.501 51.549 52.037 0.022 0.000 0.703 309 A CB 1.775 20.814 19.000 0.064 0.000 1.271 309 A HN 0.371 nan 8.150 nan 0.000 0.400 310 S N -0.155 115.596 115.700 0.085 0.000 2.740 310 S HA 0.844 5.314 4.470 0.000 0.000 0.300 310 S C -0.141 174.531 174.600 0.120 0.000 1.147 310 S CA -0.073 58.175 58.200 0.080 0.000 0.871 310 S CB 1.827 65.051 63.200 0.040 0.000 1.173 310 S HN 1.797 nan 8.310 nan 0.000 0.510 311 A N 1.265 124.117 122.820 0.055 0.000 2.269 311 A HA 0.628 4.948 4.320 0.000 0.000 0.302 311 A C -0.884 176.667 177.584 -0.055 0.000 1.266 311 A CA -0.208 51.808 52.037 -0.035 0.000 0.894 311 A CB -0.528 18.422 19.000 -0.083 0.000 1.147 311 A HN 0.556 nan 8.150 nan 0.000 0.537 312 F N 3.294 123.080 119.950 -0.274 0.000 2.410 312 F HA 0.553 5.080 4.527 0.000 0.000 0.348 312 F C 0.036 175.578 175.800 -0.430 0.000 1.106 312 F CA -0.611 57.241 58.000 -0.246 0.000 1.163 312 F CB 0.989 39.910 39.000 -0.131 0.000 1.129 312 F HN 0.623 nan 8.300 nan 0.000 0.516 313 N N 4.506 122.696 118.700 -0.849 0.000 2.503 313 N HA 0.532 5.272 4.740 0.000 0.000 0.287 313 N C -2.304 172.816 175.510 -0.650 0.000 1.096 313 N CA -0.420 52.243 53.050 -0.645 0.000 0.936 313 N CB 1.639 39.992 38.487 -0.223 0.000 1.570 313 N HN 0.287 nan 8.380 nan 0.000 0.504 314 V N 2.752 122.282 119.914 -0.640 0.000 2.735 314 V HA 0.608 4.728 4.120 0.000 0.000 0.310 314 V C -0.847 174.954 176.094 -0.488 0.000 1.061 314 V CA -0.956 60.991 62.300 -0.589 0.000 0.913 314 V CB 2.047 33.432 31.823 -0.730 0.000 1.005 314 V HN 0.670 nan 8.190 nan 0.000 0.428 315 N N 3.292 121.733 118.700 -0.430 0.000 2.442 315 N HA 0.531 5.271 4.740 0.000 0.000 0.274 315 N C -1.365 174.028 175.510 -0.195 0.000 1.002 315 N CA -0.263 52.639 53.050 -0.248 0.000 0.910 315 N CB 1.795 40.232 38.487 -0.084 0.000 1.244 315 N HN 0.658 nan 8.380 nan 0.000 0.492 316 Y N -0.242 120.084 120.300 0.043 0.000 2.587 316 Y HA 0.137 4.687 4.550 0.000 0.000 0.337 316 Y C 1.975 177.911 175.900 0.061 0.000 1.065 316 Y CA -0.961 57.173 58.100 0.057 0.000 1.126 316 Y CB 1.598 40.092 38.460 0.057 0.000 1.279 316 Y HN 0.511 nan 8.280 nan 0.000 0.489 317 S N 0.572 116.421 115.700 0.249 0.000 2.389 317 S HA -0.305 4.165 4.470 0.000 0.000 0.229 317 S C 0.763 175.443 174.600 0.132 0.000 1.048 317 S CA 2.324 60.616 58.200 0.153 0.000 1.117 317 S CB -0.701 62.571 63.200 0.119 0.000 1.020 317 S HN 0.849 nan 8.310 nan 0.000 0.430 318 D N -0.151 120.331 120.400 0.137 0.000 2.615 318 D HA 0.614 5.254 4.640 0.000 0.000 0.236 318 D C 0.181 176.575 176.300 0.156 0.000 1.233 318 D CA 0.016 54.088 54.000 0.120 0.000 0.829 318 D CB 0.555 41.407 40.800 0.086 0.000 1.024 318 D HN 0.351 nan 8.370 nan 0.000 0.490 319 S N -1.916 113.899 115.700 0.192 0.000 2.636 319 S HA 0.646 5.116 4.470 0.000 0.000 0.277 319 S C -1.348 173.361 174.600 0.182 0.000 1.154 319 S CA -0.397 57.922 58.200 0.198 0.000 1.069 319 S CB 0.514 63.882 63.200 0.280 0.000 1.226 319 S HN 0.897 nan 8.310 nan 0.000 0.457 320 G N 0.101 108.987 108.800 0.143 0.000 2.338 320 G HA2 0.521 4.481 3.960 0.000 0.000 0.295 320 G HA3 0.521 4.481 3.960 0.000 0.000 0.295 320 G C -2.362 172.510 174.900 -0.047 0.000 1.461 320 G CA -0.519 44.554 45.100 -0.044 0.000 0.817 320 G HN 0.760 nan 8.290 nan 0.000 0.556 321 L N -0.506 120.617 121.223 -0.167 0.000 2.301 321 L HA 0.920 5.260 4.340 0.000 0.000 0.264 321 L C -1.086 175.722 176.870 -0.105 0.000 1.016 321 L CA -1.059 53.735 54.840 -0.077 0.000 0.821 321 L CB 2.488 44.551 42.059 0.007 0.000 1.346 321 L HN 0.618 nan 8.230 nan 0.000 0.429 322 F N -0.064 119.816 119.950 -0.118 0.000 2.654 322 F HA 0.678 5.205 4.527 0.000 0.000 0.314 322 F C -0.221 175.744 175.800 0.276 0.000 1.116 322 F CA 0.190 58.146 58.000 -0.074 0.000 1.017 322 F CB 1.931 40.748 39.000 -0.305 0.000 1.285 322 F HN 0.546 nan 8.300 nan 0.000 0.448 323 G N 3.101 111.731 108.800 -0.283 0.000 2.404 323 G HA2 0.361 4.321 3.960 0.000 0.000 0.253 323 G HA3 0.361 4.321 3.960 0.000 0.000 0.253 323 G C -1.968 172.893 174.900 -0.064 0.000 1.253 323 G CA -0.160 44.980 45.100 0.066 0.000 0.917 323 G HN 1.046 nan 8.290 nan 0.000 0.480 324 F N -1.300 118.653 119.950 0.005 0.000 2.618 324 F HA 0.901 5.429 4.527 0.000 0.000 0.332 324 F C -0.889 174.953 175.800 0.069 0.000 1.061 324 F CA -1.839 56.166 58.000 0.007 0.000 0.974 324 F CB 1.974 40.947 39.000 -0.045 0.000 1.310 324 F HN 0.628 nan 8.300 nan 0.000 0.491 325 Y N 1.125 121.491 120.300 0.111 0.000 2.354 325 Y HA 0.505 5.055 4.550 0.000 0.000 0.330 325 Y C -0.970 174.965 175.900 0.059 0.000 1.011 325 Y CA -0.752 57.324 58.100 -0.040 0.000 1.099 325 Y CB 1.698 40.070 38.460 -0.146 0.000 1.179 325 Y HN 0.989 nan 8.280 nan 0.000 0.442 326 T N 5.005 119.768 114.554 0.347 0.000 2.807 326 T HA 0.666 5.016 4.350 0.000 0.000 0.279 326 T C -0.855 173.924 174.700 0.131 0.000 0.993 326 T CA -0.648 61.602 62.100 0.250 0.000 0.970 326 T CB 1.190 70.163 68.868 0.174 0.000 0.950 326 T HN 0.513 nan 8.240 nan 0.000 0.441 327 I N 3.639 124.235 120.570 0.043 0.000 2.389 327 I HA 0.550 4.720 4.170 0.000 0.000 0.288 327 I C 0.299 176.406 176.117 -0.017 0.000 0.999 327 I CA -0.591 60.607 61.300 -0.171 0.000 1.129 327 I CB 1.663 39.468 38.000 -0.325 0.000 1.288 327 I HN 0.988 nan 8.210 nan 0.000 0.444 328 S N 4.265 119.967 115.700 0.004 0.000 2.776 328 S HA 0.525 4.995 4.470 0.000 0.000 0.292 328 S C -0.910 173.745 174.600 0.092 0.000 1.187 328 S CA -1.090 57.166 58.200 0.092 0.000 0.834 328 S CB 1.635 64.891 63.200 0.092 0.000 1.199 328 S HN 0.554 nan 8.310 nan 0.000 0.514 329 Q N -0.143 119.735 119.800 0.129 0.000 2.312 329 Q HA 0.538 4.878 4.340 0.000 0.000 0.236 329 Q C 1.537 177.562 176.000 0.043 0.000 0.965 329 Q CA -0.123 55.737 55.803 0.095 0.000 0.894 329 Q CB 0.929 29.733 28.738 0.109 0.000 1.225 329 Q HN 0.861 nan 8.270 nan 0.000 0.478 330 A N 1.599 124.431 122.820 0.019 0.000 1.884 330 A HA -0.293 4.027 4.320 0.000 0.000 0.219 330 A C 1.982 179.539 177.584 -0.045 0.000 1.197 330 A CA 2.491 54.527 52.037 -0.002 0.000 0.637 330 A CB -1.032 17.969 19.000 0.001 0.000 0.827 330 A HN 0.848 nan 8.150 nan 0.000 0.450 331 A N -2.257 120.482 122.820 -0.135 0.000 1.970 331 A HA -0.029 4.292 4.320 0.000 0.000 0.216 331 A C 1.738 179.210 177.584 -0.187 0.000 1.170 331 A CA 1.161 53.078 52.037 -0.201 0.000 0.645 331 A CB -0.569 18.239 19.000 -0.320 0.000 0.816 331 A HN 0.633 nan 8.150 nan 0.000 0.447 332 H N -0.496 118.582 119.070 0.013 0.000 2.524 332 H HA 0.411 4.967 4.556 0.000 0.000 0.280 332 H C 1.909 177.226 175.328 -0.018 0.000 1.018 332 H CA 0.399 56.444 56.048 -0.005 0.000 1.165 332 H CB -0.247 29.513 29.762 -0.002 0.000 1.411 332 H HN 0.524 nan 8.280 nan 0.000 0.569 333 A N 0.574 123.434 122.820 0.066 0.000 1.968 333 A HA 0.022 4.342 4.320 0.000 0.000 0.217 333 A C 2.562 180.162 177.584 0.028 0.000 1.169 333 A CA 1.041 53.100 52.037 0.037 0.000 0.638 333 A CB -0.688 18.323 19.000 0.019 0.000 0.812 333 A HN 0.434 nan 8.150 nan 0.000 0.446 334 G N 0.991 109.812 108.800 0.034 0.000 2.808 334 G HA2 -0.278 3.682 3.960 0.000 0.000 0.211 334 G HA3 -0.278 3.682 3.960 0.000 0.000 0.211 334 G C 1.318 176.230 174.900 0.021 0.000 1.364 334 G CA 1.141 46.261 45.100 0.034 0.000 0.824 334 G HN 0.687 nan 8.290 nan 0.000 0.630 335 E N 0.280 120.490 120.200 0.018 0.000 2.136 335 E HA -0.220 4.130 4.350 0.000 0.000 0.202 335 E C 2.503 179.060 176.600 -0.071 0.000 1.019 335 E CA 1.710 58.098 56.400 -0.020 0.000 0.819 335 E CB -0.813 28.875 29.700 -0.020 0.000 0.739 335 E HN 0.248 nan 8.360 nan 0.000 0.458 336 V N 2.008 121.872 119.914 -0.084 0.000 2.252 336 V HA -0.287 3.833 4.120 0.000 0.000 0.249 336 V C 2.510 178.532 176.094 -0.121 0.000 1.056 336 V CA 2.245 64.448 62.300 -0.161 0.000 1.022 336 V CB -0.487 31.257 31.823 -0.131 0.000 0.641 336 V HN 0.302 nan 8.190 nan 0.000 0.445 337 I N -1.097 119.458 120.570 -0.026 0.000 2.286 337 I HA -0.169 4.001 4.170 0.000 0.000 0.245 337 I C 2.711 178.823 176.117 -0.008 0.000 1.104 337 I CA 1.315 62.645 61.300 0.051 0.000 1.397 337 I CB -0.582 37.501 38.000 0.139 0.000 1.072 337 I HN 0.155 nan 8.210 nan 0.000 0.417 338 R N 1.185 121.682 120.500 -0.005 0.000 2.080 338 R HA -0.136 4.204 4.340 0.000 0.000 0.236 338 R C 2.416 178.676 176.300 -0.067 0.000 1.137 338 R CA 1.739 57.835 56.100 -0.007 0.000 0.943 338 R CB -0.485 29.817 30.300 0.003 0.000 0.846 338 R HN 0.384 nan 8.270 nan 0.000 0.431 339 A N 0.630 123.387 122.820 -0.104 0.000 2.121 339 A HA 0.015 4.335 4.320 0.000 0.000 0.218 339 A C 2.123 179.583 177.584 -0.207 0.000 1.154 339 A CA 1.313 53.270 52.037 -0.133 0.000 0.679 339 A CB -0.249 18.665 19.000 -0.142 0.000 0.795 339 A HN 0.408 nan 8.150 nan 0.000 0.458 340 A N -1.321 121.317 122.820 -0.305 0.000 2.119 340 A HA 0.099 4.419 4.320 0.000 0.000 0.216 340 A C 2.060 179.239 177.584 -0.676 0.000 1.152 340 A CA 1.266 52.965 52.037 -0.562 0.000 0.708 340 A CB -0.307 18.198 19.000 -0.825 0.000 0.805 340 A HN 0.420 nan 8.150 nan 0.000 0.460 341 M N 0.109 119.484 119.600 -0.375 0.000 2.240 341 M HA -0.026 4.454 4.480 0.000 0.000 0.257 341 M C 1.642 177.894 176.300 -0.080 0.000 1.107 341 M CA 0.971 56.180 55.300 -0.153 0.000 1.169 341 M CB -1.439 31.188 32.600 0.045 0.000 1.307 341 M HN 0.416 nan 8.290 nan 0.000 0.447 342 N N 0.693 119.360 118.700 -0.055 0.000 2.133 342 N HA -0.268 4.472 4.740 0.000 0.000 0.193 342 N C 1.633 177.116 175.510 -0.045 0.000 1.012 342 N CA 1.536 54.568 53.050 -0.030 0.000 0.871 342 N CB -0.612 37.855 38.487 -0.033 0.000 1.011 342 N HN 0.401 nan 8.380 nan 0.000 0.435 343 Q N 0.420 120.167 119.800 -0.089 0.000 2.297 343 Q HA 0.054 4.394 4.340 0.000 0.000 0.204 343 Q C 1.697 177.649 176.000 -0.081 0.000 0.962 343 Q CA 0.642 56.395 55.803 -0.084 0.000 0.879 343 Q CB -0.101 28.569 28.738 -0.113 0.000 0.947 343 Q HN 0.280 nan 8.270 nan 0.000 0.462 344 L N -0.580 120.577 121.223 -0.110 0.000 2.416 344 L HA 0.145 4.485 4.340 0.000 0.000 0.216 344 L C 1.465 178.334 176.870 -0.003 0.000 1.098 344 L CA 1.197 55.978 54.840 -0.097 0.000 0.840 344 L CB 0.004 41.931 42.059 -0.220 0.000 0.981 344 L HN 0.015 nan 8.230 nan 0.000 0.462 345 K N -0.607 119.806 120.400 0.022 0.000 2.029 345 K HA 0.153 4.473 4.320 0.000 0.000 0.205 345 K C 1.659 178.279 176.600 0.033 0.000 1.042 345 K CA 0.939 57.261 56.287 0.058 0.000 0.949 345 K CB -0.243 32.294 32.500 0.062 0.000 0.740 345 K HN 0.249 nan 8.250 nan 0.000 0.442 346 A N 0.874 123.702 122.820 0.014 0.000 2.247 346 A HA 0.057 4.377 4.320 0.000 0.000 0.205 346 A C 1.559 179.147 177.584 0.007 0.000 1.261 346 A CA 1.198 53.240 52.037 0.008 0.000 0.853 346 A CB -0.541 18.459 19.000 -0.000 0.000 0.793 346 A HN 0.360 nan 8.150 nan 0.000 0.487 347 A N -1.807 121.020 122.820 0.012 0.000 2.287 347 A HA 0.605 4.925 4.320 0.000 0.000 0.214 347 A C 1.846 179.443 177.584 0.021 0.000 1.228 347 A CA 0.883 52.928 52.037 0.013 0.000 0.939 347 A CB -0.083 18.922 19.000 0.009 0.000 0.992 347 A HN 0.889 nan 8.150 nan 0.000 0.502 348 A N -0.671 122.168 122.820 0.033 0.000 2.267 348 A HA 0.246 4.566 4.320 0.000 0.000 0.213 348 A C 0.962 178.561 177.584 0.025 0.000 1.192 348 A CA 0.206 52.266 52.037 0.039 0.000 0.851 348 A CB -0.038 19.008 19.000 0.077 0.000 0.881 348 A HN 0.442 nan 8.150 nan 0.000 0.494 349 Q N -0.763 119.049 119.800 0.020 0.000 2.647 349 Q HA 0.412 4.752 4.340 0.000 0.000 0.400 349 Q C 0.783 176.787 176.000 0.007 0.000 0.959 349 Q CA 0.029 55.840 55.803 0.014 0.000 1.079 349 Q CB 0.545 29.293 28.738 0.016 0.000 1.351 349 Q HN 0.661 nan 8.270 nan 0.000 0.411 350 G N 0.420 109.222 108.800 0.003 0.000 2.304 350 G HA2 -0.340 3.620 3.960 0.000 0.000 0.252 350 G HA3 -0.340 3.620 3.960 0.000 0.000 0.252 350 G C 0.811 175.712 174.900 0.001 0.000 1.014 350 G CA -0.074 45.027 45.100 0.000 0.000 0.619 350 G HN 0.625 nan 8.290 nan 0.000 0.525 351 G N -0.019 108.783 108.800 0.004 0.000 3.318 351 G HA2 0.372 4.332 3.960 0.000 0.000 0.212 351 G HA3 0.372 4.332 3.960 0.000 0.000 0.212 351 G C 0.197 175.101 174.900 0.006 0.000 1.227 351 G CA 0.871 45.974 45.100 0.005 0.000 1.438 351 G HN 1.210 nan 8.290 nan 0.000 0.525 352 V N 0.847 120.763 119.914 0.004 0.000 2.340 352 V HA 0.208 4.328 4.120 0.000 0.000 0.277 352 V C 0.341 176.436 176.094 0.002 0.000 1.017 352 V CA -0.782 61.521 62.300 0.005 0.000 0.820 352 V CB 1.104 32.928 31.823 0.002 0.000 1.028 352 V HN 0.169 nan 8.190 nan 0.000 0.436 353 T N 2.815 117.371 114.554 0.004 0.000 2.930 353 T HA 0.041 4.391 4.350 0.000 0.000 0.306 353 T C 1.252 175.953 174.700 0.001 0.000 1.045 353 T CA 0.091 62.192 62.100 0.002 0.000 1.134 353 T CB 1.102 69.972 68.868 0.003 0.000 0.961 353 T HN 0.832 nan 8.240 nan 0.000 0.545 354 E N 1.548 121.747 120.200 -0.002 0.000 2.396 354 E HA -0.155 4.195 4.350 0.000 0.000 0.200 354 E C 1.810 178.408 176.600 -0.002 0.000 1.023 354 E CA 1.226 57.624 56.400 -0.004 0.000 0.857 354 E CB 0.077 29.773 29.700 -0.006 0.000 0.775 354 E HN 0.786 nan 8.360 nan 0.000 0.525 355 E N -0.564 119.636 120.200 0.000 0.000 2.127 355 E HA -0.105 4.245 4.350 0.000 0.000 0.191 355 E C 1.064 177.667 176.600 0.005 0.000 0.964 355 E CA 0.770 57.171 56.400 0.001 0.000 0.832 355 E CB 0.111 29.811 29.700 0.000 0.000 0.790 355 E HN 0.239 nan 8.360 nan 0.000 0.465 356 D N 0.538 120.943 120.400 0.009 0.000 2.190 356 D HA -0.167 4.473 4.640 0.000 0.000 0.200 356 D C 1.959 178.272 176.300 0.023 0.000 0.992 356 D CA 0.854 54.865 54.000 0.018 0.000 0.854 356 D CB -0.149 40.664 40.800 0.022 0.000 0.936 356 D HN 0.132 nan 8.370 nan 0.000 0.462 357 V N 1.215 121.138 119.914 0.015 0.000 2.379 357 V HA -0.190 3.930 4.120 0.000 0.000 0.245 357 V C 2.614 178.714 176.094 0.010 0.000 1.044 357 V CA 2.088 64.397 62.300 0.015 0.000 1.036 357 V CB -0.903 30.922 31.823 0.003 0.000 0.664 357 V HN 0.356 nan 8.190 nan 0.000 0.453 358 T N -2.116 112.439 114.554 0.003 0.000 2.995 358 T HA -0.096 4.254 4.350 0.000 0.000 0.269 358 T C 1.763 176.460 174.700 -0.005 0.000 1.091 358 T CA 0.898 62.996 62.100 -0.003 0.000 1.128 358 T CB -0.104 68.761 68.868 -0.005 0.000 0.891 358 T HN 0.416 nan 8.240 nan 0.000 0.492 359 K N 1.425 121.825 120.400 -0.001 0.000 2.005 359 K HA 0.261 4.582 4.320 0.000 0.000 0.206 359 K C 2.867 179.458 176.600 -0.015 0.000 1.044 359 K CA 0.996 57.279 56.287 -0.006 0.000 0.942 359 K CB -0.476 32.025 32.500 0.002 0.000 0.727 359 K HN 0.334 nan 8.250 nan 0.000 0.439 360 A N 2.037 124.865 122.820 0.012 0.000 1.986 360 A HA -0.233 4.087 4.320 0.000 0.000 0.220 360 A C 1.873 179.441 177.584 -0.028 0.000 1.171 360 A CA 1.646 53.698 52.037 0.026 0.000 0.640 360 A CB -0.385 18.689 19.000 0.123 0.000 0.811 360 A HN 0.226 nan 8.150 nan 0.000 0.451 361 K N -0.204 120.191 120.400 -0.008 0.000 2.097 361 K HA -0.150 4.171 4.320 0.000 0.000 0.206 361 K C 1.661 178.232 176.600 -0.047 0.000 1.049 361 K CA 1.465 57.742 56.287 -0.015 0.000 0.933 361 K CB -0.215 32.279 32.500 -0.010 0.000 0.717 361 K HN 0.581 nan 8.250 nan 0.000 0.442 362 N N 1.130 119.798 118.700 -0.054 0.000 2.109 362 N HA -0.149 4.591 4.740 0.000 0.000 0.188 362 N C 1.815 177.268 175.510 -0.096 0.000 1.034 362 N CA 1.139 54.157 53.050 -0.054 0.000 0.846 362 N CB -0.448 38.017 38.487 -0.038 0.000 1.010 362 N HN 0.266 nan 8.380 nan 0.000 0.425 363 Q N 0.430 120.135 119.800 -0.157 0.000 2.133 363 Q HA -0.160 4.180 4.340 0.000 0.000 0.208 363 Q C 2.061 177.840 176.000 -0.368 0.000 0.991 363 Q CA 1.217 56.867 55.803 -0.254 0.000 0.867 363 Q CB -0.236 28.308 28.738 -0.324 0.000 0.911 363 Q HN 0.199 nan 8.270 nan 0.000 0.417 364 L N 1.031 121.975 121.223 -0.466 0.000 2.056 364 L HA -0.152 4.188 4.340 0.000 0.000 0.207 364 L C 1.811 178.684 176.870 0.005 0.000 1.078 364 L CA 1.811 56.517 54.840 -0.223 0.000 0.749 364 L CB -0.274 41.782 42.059 -0.005 0.000 0.901 364 L HN 0.009 nan 8.230 nan 0.000 0.433 365 K N -0.343 120.050 120.400 -0.011 0.000 2.009 365 K HA -0.157 4.163 4.320 0.000 0.000 0.210 365 K C 2.044 178.714 176.600 0.116 0.000 1.049 365 K CA 1.493 57.812 56.287 0.055 0.000 0.929 365 K CB -0.577 31.933 32.500 0.017 0.000 0.714 365 K HN 0.464 nan 8.250 nan 0.000 0.440 366 A N 1.328 124.169 122.820 0.034 0.000 1.844 366 A HA -0.253 4.067 4.320 0.000 0.000 0.214 366 A C 2.321 179.931 177.584 0.043 0.000 1.217 366 A CA 2.657 54.709 52.037 0.025 0.000 0.644 366 A CB -1.545 17.445 19.000 -0.017 0.000 0.850 366 A HN 0.338 nan 8.150 nan 0.000 0.456 367 T N -1.221 113.348 114.554 0.025 0.000 2.624 367 T HA -0.320 4.030 4.350 0.000 0.000 0.266 367 T C 1.702 176.444 174.700 0.071 0.000 1.050 367 T CA 2.391 64.521 62.100 0.051 0.000 1.163 367 T CB -0.713 68.208 68.868 0.089 0.000 0.861 367 T HN 0.577 nan 8.240 nan 0.000 0.443 368 Y N 1.552 121.865 120.300 0.021 0.000 2.053 368 Y HA -0.175 4.375 4.550 0.000 0.000 0.277 368 Y C 2.175 178.085 175.900 0.017 0.000 1.159 368 Y CA 1.372 59.488 58.100 0.027 0.000 1.125 368 Y CB -0.746 37.728 38.460 0.025 0.000 0.969 368 Y HN 0.156 nan 8.280 nan 0.000 0.492 369 L N -0.322 120.867 121.223 -0.056 0.000 2.127 369 L HA -0.282 4.058 4.340 0.000 0.000 0.211 369 L C 2.489 179.275 176.870 -0.140 0.000 1.089 369 L CA 1.629 56.388 54.840 -0.135 0.000 0.757 369 L CB -0.361 41.737 42.059 0.066 0.000 0.899 369 L HN 0.450 nan 8.230 nan 0.000 0.434 370 M N -1.313 118.235 119.600 -0.086 0.000 2.160 370 M HA -0.118 4.362 4.480 0.000 0.000 0.264 370 M C 2.467 178.716 176.300 -0.085 0.000 1.073 370 M CA 1.622 56.884 55.300 -0.063 0.000 1.142 370 M CB -0.361 32.223 32.600 -0.027 0.000 1.358 370 M HN 0.311 nan 8.290 nan 0.000 0.422 371 S N 0.681 116.320 115.700 -0.102 0.000 2.528 371 S HA -0.059 4.411 4.470 0.000 0.000 0.244 371 S C 1.411 175.936 174.600 -0.125 0.000 0.982 371 S CA 1.024 59.168 58.200 -0.094 0.000 0.953 371 S CB -1.123 62.031 63.200 -0.076 0.000 0.754 371 S HN 0.479 nan 8.310 nan 0.000 0.529 372 V N -2.091 117.715 119.914 -0.180 0.000 3.444 372 V HA 0.372 4.492 4.120 0.000 0.000 0.308 372 V C 1.463 177.501 176.094 -0.093 0.000 1.371 372 V CA -0.028 62.177 62.300 -0.160 0.000 1.141 372 V CB -0.603 31.070 31.823 -0.250 0.000 1.037 372 V HN 0.333 nan 8.190 nan 0.000 0.433 373 E N 2.061 122.218 120.200 -0.072 0.000 2.076 373 E HA -0.012 4.338 4.350 0.000 0.000 0.190 373 E C 1.225 177.808 176.600 -0.029 0.000 0.979 373 E CA 1.216 57.591 56.400 -0.042 0.000 0.807 373 E CB -0.233 29.447 29.700 -0.033 0.000 0.761 373 E HN 0.765 nan 8.360 nan 0.000 0.454 374 T N -0.955 113.581 114.554 -0.031 0.000 2.834 374 T HA 0.344 4.694 4.350 0.000 0.000 0.298 374 T C 1.193 175.881 174.700 -0.020 0.000 0.966 374 T CA -0.000 62.087 62.100 -0.021 0.000 1.141 374 T CB 1.577 70.431 68.868 -0.023 0.000 0.905 374 T HN 0.133 nan 8.240 nan 0.000 0.535 375 A N 2.570 125.385 122.820 -0.008 0.000 2.067 375 A HA -0.242 4.078 4.320 0.000 0.000 0.224 375 A C 2.343 179.925 177.584 -0.003 0.000 1.172 375 A CA 2.157 54.193 52.037 -0.001 0.000 0.662 375 A CB -0.880 18.125 19.000 0.008 0.000 0.814 375 A HN 0.960 nan 8.150 nan 0.000 0.468 376 Q N -1.353 118.435 119.800 -0.021 0.000 2.123 376 Q HA -0.028 4.312 4.340 0.000 0.000 0.196 376 Q C 2.157 178.129 176.000 -0.047 0.000 0.958 376 Q CA 1.059 56.832 55.803 -0.050 0.000 0.841 376 Q CB -0.355 28.324 28.738 -0.098 0.000 0.915 376 Q HN 0.596 nan 8.270 nan 0.000 0.455 377 G N 1.321 110.094 108.800 -0.045 0.000 2.432 377 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 377 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 377 G C 1.306 176.188 174.900 -0.031 0.000 1.135 377 G CA 0.836 45.910 45.100 -0.044 0.000 0.767 377 G HN 0.351 nan 8.290 nan 0.000 0.550 378 L N 0.084 121.293 121.223 -0.023 0.000 2.022 378 L HA 0.264 4.604 4.340 0.000 0.000 0.204 378 L C 2.431 179.313 176.870 0.019 0.000 1.076 378 L CA 1.350 56.182 54.840 -0.013 0.000 0.749 378 L CB -0.814 41.235 42.059 -0.016 0.000 0.903 378 L HN 0.125 nan 8.230 nan 0.000 0.439 379 L N 0.447 121.698 121.223 0.047 0.000 2.351 379 L HA -0.219 4.121 4.340 0.000 0.000 0.220 379 L C 2.015 179.010 176.870 0.208 0.000 1.127 379 L CA 1.983 56.892 54.840 0.114 0.000 0.786 379 L CB -0.959 41.195 42.059 0.157 0.000 0.914 379 L HN 0.602 nan 8.230 nan 0.000 0.443 380 N N -0.734 118.059 118.700 0.156 0.000 2.251 380 N HA -0.185 4.555 4.740 0.000 0.000 0.181 380 N C 1.827 177.390 175.510 0.088 0.000 1.019 380 N CA 0.995 54.174 53.050 0.215 0.000 0.862 380 N CB -0.041 38.509 38.487 0.104 0.000 0.992 380 N HN 0.326 nan 8.380 nan 0.000 0.429 381 E N -0.031 120.193 120.200 0.040 0.000 2.347 381 E HA 0.059 4.409 4.350 0.000 0.000 0.196 381 E C 1.599 178.211 176.600 0.020 0.000 1.008 381 E CA 0.625 57.050 56.400 0.042 0.000 0.852 381 E CB -0.115 29.612 29.700 0.045 0.000 0.783 381 E HN 0.495 nan 8.360 nan 0.000 0.505 382 I N -0.820 119.729 120.570 -0.035 0.000 2.206 382 I HA -0.048 4.122 4.170 0.000 0.000 0.239 382 I C 2.296 178.271 176.117 -0.237 0.000 1.078 382 I CA 0.948 62.201 61.300 -0.078 0.000 1.367 382 I CB -0.637 37.303 38.000 -0.100 0.000 1.078 382 I HN 0.246 nan 8.210 nan 0.000 0.413 383 G N 0.220 108.686 108.800 -0.557 0.000 2.459 383 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 383 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 383 G C 1.727 176.283 174.900 -0.573 0.000 1.183 383 G CA 1.055 45.498 45.100 -1.096 0.000 0.776 383 G HN 0.329 nan 8.290 nan 0.000 0.552 384 S N 0.252 115.765 115.700 -0.311 0.000 2.393 384 S HA -0.263 4.207 4.470 0.000 0.000 0.234 384 S C 2.149 176.724 174.600 -0.042 0.000 1.064 384 S CA 2.068 60.235 58.200 -0.055 0.000 1.088 384 S CB -0.278 62.942 63.200 0.033 0.000 0.939 384 S HN 0.689 nan 8.310 nan 0.000 0.448 385 E N 0.639 120.808 120.200 -0.051 0.000 2.060 385 E HA 0.136 4.486 4.350 0.000 0.000 0.189 385 E C 1.797 178.376 176.600 -0.035 0.000 0.974 385 E CA 0.660 57.050 56.400 -0.015 0.000 0.808 385 E CB -0.264 29.447 29.700 0.018 0.000 0.768 385 E HN 0.435 nan 8.360 nan 0.000 0.453 386 A N 0.334 123.105 122.820 -0.081 0.000 2.276 386 A HA -0.041 4.279 4.320 0.000 0.000 0.205 386 A C 1.599 179.137 177.584 -0.076 0.000 1.234 386 A CA 0.689 52.678 52.037 -0.080 0.000 0.797 386 A CB -0.322 18.604 19.000 -0.125 0.000 0.769 386 A HN 0.369 nan 8.150 nan 0.000 0.491 387 L N -2.678 118.510 121.223 -0.059 0.000 2.758 387 L HA 0.373 4.713 4.340 0.000 0.000 0.234 387 L C 1.577 178.455 176.870 0.014 0.000 1.049 387 L CA 0.893 55.723 54.840 -0.017 0.000 0.908 387 L CB 0.067 42.126 42.059 -0.001 0.000 1.362 387 L HN 0.249 nan 8.230 nan 0.000 0.499 388 L N -0.644 120.590 121.223 0.018 0.000 2.558 388 L HA 0.178 4.518 4.340 0.000 0.000 0.225 388 L C 1.303 178.189 176.870 0.026 0.000 1.128 388 L CA 0.993 55.853 54.840 0.034 0.000 0.868 388 L CB -0.109 41.977 42.059 0.046 0.000 1.006 388 L HN 0.500 nan 8.230 nan 0.000 0.454 389 S N -3.332 112.377 115.700 0.016 0.000 2.560 389 S HA 0.180 4.650 4.470 0.000 0.000 0.281 389 S C 1.292 175.899 174.600 0.012 0.000 1.075 389 S CA 0.396 58.605 58.200 0.015 0.000 1.295 389 S CB 0.822 64.029 63.200 0.012 0.000 1.156 389 S HN 0.268 nan 8.310 nan 0.000 0.627 390 G N 1.843 110.648 108.800 0.008 0.000 2.179 390 G HA2 -0.241 3.719 3.960 0.000 0.000 0.257 390 G HA3 -0.241 3.719 3.960 0.000 0.000 0.257 390 G C 0.251 175.161 174.900 0.016 0.000 1.010 390 G CA 1.141 46.246 45.100 0.009 0.000 0.736 390 G HN 1.486 nan 8.290 nan 0.000 0.513 391 T N -4.038 110.529 114.554 0.021 0.000 2.676 391 T HA 0.729 5.079 4.350 0.000 0.000 0.269 391 T C -0.528 174.226 174.700 0.089 0.000 0.952 391 T CA -0.054 62.069 62.100 0.039 0.000 1.040 391 T CB 2.409 71.288 68.868 0.019 0.000 1.352 391 T HN 0.948 nan 8.240 nan 0.000 0.554 392 H N 0.297 119.354 119.070 -0.022 0.000 3.059 392 H HA 0.266 4.822 4.556 0.000 0.000 0.302 392 H C -1.136 174.187 175.328 -0.007 0.000 1.264 392 H CA -0.399 55.638 56.048 -0.018 0.000 1.615 392 H CB 0.684 30.429 29.762 -0.027 0.000 1.795 392 H HN 0.728 nan 8.280 nan 0.000 0.556 393 T N 3.019 117.372 114.554 -0.335 0.000 2.871 393 T HA 0.209 4.559 4.350 0.000 0.000 0.296 393 T C 0.848 175.229 174.700 -0.532 0.000 0.998 393 T CA 0.533 62.446 62.100 -0.310 0.000 1.162 393 T CB 0.407 69.167 68.868 -0.180 0.000 0.947 393 T HN 0.631 nan 8.240 nan 0.000 0.536 394 A N 6.531 129.151 122.820 -0.334 0.000 2.425 394 A HA 0.360 4.680 4.320 0.000 0.000 0.242 394 A C -0.462 177.050 177.584 -0.120 0.000 1.077 394 A CA -1.343 50.562 52.037 -0.219 0.000 0.781 394 A CB 0.009 18.969 19.000 -0.067 0.000 1.020 394 A HN 0.604 nan 8.150 nan 0.000 0.494 395 P HA -0.122 nan 4.420 nan 0.000 0.228 395 P C 1.308 178.612 177.300 0.008 0.000 1.151 395 P CA 1.644 64.790 63.100 0.075 0.000 0.770 395 P CB 0.299 32.096 31.700 0.162 0.000 0.786 396 S N -0.562 115.130 115.700 -0.014 0.000 2.371 396 S HA -0.045 4.426 4.470 0.000 0.000 0.221 396 S C 1.945 176.512 174.600 -0.055 0.000 1.036 396 S CA 0.794 58.980 58.200 -0.023 0.000 0.965 396 S CB -0.928 62.266 63.200 -0.011 0.000 0.845 396 S HN -0.111 nan 8.310 nan 0.000 0.475 397 V N 1.781 121.653 119.914 -0.070 0.000 2.233 397 V HA -0.139 3.981 4.120 0.000 0.000 0.247 397 V C 2.459 178.488 176.094 -0.108 0.000 1.050 397 V CA 1.956 64.208 62.300 -0.081 0.000 1.010 397 V CB -1.105 30.665 31.823 -0.089 0.000 0.637 397 V HN 0.486 nan 8.190 nan 0.000 0.444 398 V N 0.240 120.062 119.914 -0.154 0.000 2.439 398 V HA -0.325 3.795 4.120 0.000 0.000 0.253 398 V C 2.573 178.541 176.094 -0.209 0.000 1.074 398 V CA 2.393 64.555 62.300 -0.229 0.000 1.076 398 V CB -0.707 30.867 31.823 -0.415 0.000 0.664 398 V HN 0.551 nan 8.190 nan 0.000 0.461 399 A N -1.157 121.569 122.820 -0.157 0.000 1.858 399 A HA -0.293 4.027 4.320 0.000 0.000 0.216 399 A C 2.034 179.569 177.584 -0.082 0.000 1.190 399 A CA 2.114 54.087 52.037 -0.108 0.000 0.617 399 A CB -0.639 18.325 19.000 -0.060 0.000 0.827 399 A HN 0.683 nan 8.150 nan 0.000 0.443 400 Q N -0.246 119.512 119.800 -0.069 0.000 1.935 400 Q HA -0.237 4.103 4.340 0.000 0.000 0.212 400 Q C 1.930 177.897 176.000 -0.056 0.000 1.008 400 Q CA 1.820 57.591 55.803 -0.053 0.000 0.868 400 Q CB -0.323 28.387 28.738 -0.048 0.000 0.946 400 Q HN 0.481 nan 8.270 nan 0.000 0.418 401 K N 0.409 120.771 120.400 -0.064 0.000 2.366 401 K HA -0.174 4.146 4.320 0.000 0.000 0.202 401 K C 1.861 178.428 176.600 -0.055 0.000 1.045 401 K CA 1.185 57.437 56.287 -0.058 0.000 0.934 401 K CB -0.485 31.977 32.500 -0.063 0.000 0.746 401 K HN 0.388 nan 8.250 nan 0.000 0.470 402 I N 1.648 122.178 120.570 -0.066 0.000 2.188 402 I HA -0.243 3.928 4.170 0.000 0.000 0.237 402 I C 1.359 177.456 176.117 -0.033 0.000 1.073 402 I CA 1.496 62.766 61.300 -0.051 0.000 1.359 402 I CB -0.449 37.511 38.000 -0.067 0.000 1.083 402 I HN 0.115 nan 8.210 nan 0.000 0.412 403 D N 0.121 120.500 120.400 -0.035 0.000 2.378 403 D HA -0.106 4.534 4.640 0.000 0.000 0.227 403 D C 1.512 177.796 176.300 -0.027 0.000 1.012 403 D CA 0.606 54.590 54.000 -0.026 0.000 0.905 403 D CB -0.427 40.358 40.800 -0.025 0.000 0.895 403 D HN 0.279 nan 8.370 nan 0.000 0.532 404 S N -0.466 115.215 115.700 -0.031 0.000 2.660 404 S HA 0.179 4.649 4.470 0.000 0.000 0.227 404 S C 0.372 174.952 174.600 -0.033 0.000 0.948 404 S CA -0.708 57.474 58.200 -0.030 0.000 0.948 404 S CB -0.351 62.830 63.200 -0.032 0.000 0.779 404 S HN 0.042 nan 8.310 nan 0.000 0.487 405 V N 3.516 123.411 119.914 -0.032 0.000 2.383 405 V HA 0.401 4.521 4.120 0.000 0.000 0.275 405 V C 0.894 176.966 176.094 -0.036 0.000 1.036 405 V CA -0.457 61.820 62.300 -0.038 0.000 0.889 405 V CB 0.867 32.670 31.823 -0.033 0.000 0.985 405 V HN 0.658 nan 8.190 nan 0.000 0.459 406 T N 1.405 115.933 114.554 -0.043 0.000 2.882 406 T HA 0.152 4.502 4.350 0.000 0.000 0.287 406 T C 1.469 176.144 174.700 -0.041 0.000 1.014 406 T CA 0.297 62.374 62.100 -0.038 0.000 1.049 406 T CB 1.452 70.297 68.868 -0.039 0.000 1.001 406 T HN 0.581 nan 8.240 nan 0.000 0.525 407 S N 1.436 117.118 115.700 -0.031 0.000 2.387 407 S HA -0.171 4.299 4.470 0.000 0.000 0.230 407 S C 2.207 176.784 174.600 -0.039 0.000 1.035 407 S CA 1.600 59.783 58.200 -0.028 0.000 1.014 407 S CB -1.171 62.017 63.200 -0.020 0.000 0.836 407 S HN 0.942 nan 8.310 nan 0.000 0.466 408 A N 1.908 124.702 122.820 -0.043 0.000 1.828 408 A HA -0.125 4.195 4.320 0.000 0.000 0.215 408 A C 1.882 179.419 177.584 -0.077 0.000 1.203 408 A CA 1.795 53.801 52.037 -0.051 0.000 0.614 408 A CB -1.307 17.666 19.000 -0.046 0.000 0.844 408 A HN 0.595 nan 8.150 nan 0.000 0.445 409 D N -0.346 119.999 120.400 -0.090 0.000 2.263 409 D HA -0.190 4.450 4.640 0.000 0.000 0.193 409 D C 1.983 178.170 176.300 -0.188 0.000 1.013 409 D CA 1.846 55.763 54.000 -0.138 0.000 0.892 409 D CB -0.438 40.286 40.800 -0.127 0.000 0.909 409 D HN 0.258 nan 8.370 nan 0.000 0.449 410 V N 0.722 120.556 119.914 -0.134 0.000 2.239 410 V HA -0.186 3.934 4.120 0.000 0.000 0.242 410 V C 2.730 178.758 176.094 -0.110 0.000 1.038 410 V CA 1.038 63.263 62.300 -0.126 0.000 1.002 410 V CB -0.592 31.195 31.823 -0.059 0.000 0.641 410 V HN 0.032 nan 8.190 nan 0.000 0.449 411 V N 1.046 120.919 119.914 -0.069 0.000 2.546 411 V HA -0.257 3.863 4.120 0.000 0.000 0.254 411 V C 2.274 178.333 176.094 -0.057 0.000 1.076 411 V CA 1.976 64.249 62.300 -0.044 0.000 1.087 411 V CB -0.977 30.828 31.823 -0.029 0.000 0.674 411 V HN 0.548 nan 8.190 nan 0.000 0.470 412 N N 0.634 119.276 118.700 -0.096 0.000 2.132 412 N HA -0.048 4.692 4.740 0.000 0.000 0.187 412 N C 2.059 177.471 175.510 -0.162 0.000 1.038 412 N CA 1.654 54.639 53.050 -0.108 0.000 0.846 412 N CB -0.625 37.788 38.487 -0.123 0.000 1.012 412 N HN 0.427 nan 8.380 nan 0.000 0.429 413 A N 1.353 123.973 122.820 -0.334 0.000 1.971 413 A HA -0.191 4.129 4.320 0.000 0.000 0.222 413 A C 2.345 179.800 177.584 -0.216 0.000 1.182 413 A CA 2.438 54.097 52.037 -0.629 0.000 0.649 413 A CB -0.982 17.366 19.000 -1.088 0.000 0.818 413 A HN 0.381 nan 8.150 nan 0.000 0.458 414 A N -0.828 121.929 122.820 -0.106 0.000 1.940 414 A HA -0.183 4.137 4.320 0.000 0.000 0.219 414 A C 2.150 179.812 177.584 0.130 0.000 1.176 414 A CA 1.907 53.969 52.037 0.043 0.000 0.631 414 A CB -0.385 18.629 19.000 0.022 0.000 0.814 414 A HN 0.579 nan 8.150 nan 0.000 0.446 415 K N -0.624 119.818 120.400 0.069 0.000 2.062 415 K HA -0.084 4.237 4.320 0.000 0.000 0.205 415 K C 2.119 178.792 176.600 0.122 0.000 1.051 415 K CA 1.275 57.617 56.287 0.091 0.000 0.941 415 K CB -0.149 32.372 32.500 0.035 0.000 0.719 415 K HN 0.460 nan 8.250 nan 0.000 0.440 416 K N 0.382 120.842 120.400 0.100 0.000 2.293 416 K HA -0.206 4.114 4.320 0.000 0.000 0.204 416 K C 1.742 178.446 176.600 0.174 0.000 1.045 416 K CA 1.223 57.583 56.287 0.121 0.000 0.933 416 K CB -0.084 32.511 32.500 0.159 0.000 0.736 416 K HN 0.095 nan 8.250 nan 0.000 0.463 417 F N -0.179 119.842 119.950 0.118 0.000 2.220 417 F HA -0.064 4.463 4.527 0.000 0.000 0.290 417 F C 1.571 177.446 175.800 0.125 0.000 1.080 417 F CA 0.662 58.761 58.000 0.165 0.000 1.318 417 F CB 0.064 39.227 39.000 0.271 0.000 1.063 417 F HN -0.225 nan 8.300 nan 0.000 0.498 418 V N 0.695 120.835 119.914 0.377 0.000 2.913 418 V HA -0.201 3.920 4.120 0.000 0.000 0.260 418 V C 2.241 178.368 176.094 0.055 0.000 1.098 418 V CA 1.521 63.962 62.300 0.235 0.000 1.121 418 V CB -1.317 30.645 31.823 0.232 0.000 0.714 418 V HN 0.558 nan 8.190 nan 0.000 0.487 419 S N 0.701 116.413 115.700 0.021 0.000 2.346 419 S HA 0.199 4.669 4.470 0.000 0.000 0.204 419 S C 1.562 176.113 174.600 -0.081 0.000 1.008 419 S CA 0.475 58.662 58.200 -0.021 0.000 0.925 419 S CB -1.040 62.156 63.200 -0.007 0.000 0.903 419 S HN 0.554 nan 8.310 nan 0.000 0.537 420 G N 1.904 110.639 108.800 -0.108 0.000 2.945 420 G HA2 0.115 4.075 3.960 0.000 0.000 0.248 420 G HA3 0.115 4.075 3.960 0.000 0.000 0.248 420 G C -0.355 174.409 174.900 -0.227 0.000 1.250 420 G CA -0.315 44.677 45.100 -0.179 0.000 0.886 420 G HN 0.677 nan 8.290 nan 0.000 0.609 421 K N 0.034 120.254 120.400 -0.301 0.000 2.298 421 K HA 0.216 4.536 4.320 0.000 0.000 0.280 421 K C 0.034 176.499 176.600 -0.225 0.000 1.032 421 K CA -0.063 56.066 56.287 -0.262 0.000 0.958 421 K CB 0.315 32.639 32.500 -0.293 0.000 0.978 421 K HN 0.382 nan 8.250 nan 0.000 0.472 422 K N 1.567 121.872 120.400 -0.157 0.000 2.138 422 K HA 0.280 4.600 4.320 0.000 0.000 0.263 422 K C -0.859 175.700 176.600 -0.068 0.000 0.965 422 K CA -0.660 55.546 56.287 -0.134 0.000 0.868 422 K CB 1.936 34.322 32.500 -0.191 0.000 1.083 422 K HN 0.376 nan 8.250 nan 0.000 0.443 423 S N 2.228 117.899 115.700 -0.049 0.000 2.537 423 S HA 0.548 5.018 4.470 0.000 0.000 0.301 423 S C -0.863 173.651 174.600 -0.144 0.000 1.092 423 S CA -0.857 57.270 58.200 -0.121 0.000 1.048 423 S CB 1.050 64.168 63.200 -0.136 0.000 1.053 423 S HN 0.579 nan 8.310 nan 0.000 0.501 424 M N 2.351 121.844 119.600 -0.179 0.000 2.501 424 M HA 0.761 5.241 4.480 0.000 0.000 0.293 424 M C -1.787 174.397 176.300 -0.193 0.000 1.192 424 M CA -0.615 54.573 55.300 -0.187 0.000 0.886 424 M CB 1.866 34.370 32.600 -0.159 0.000 1.710 424 M HN 0.784 nan 8.290 nan 0.000 0.457 425 A N 2.488 125.176 122.820 -0.221 0.000 2.515 425 A HA 1.065 5.385 4.320 0.000 0.000 0.296 425 A C -1.606 175.839 177.584 -0.231 0.000 1.094 425 A CA -0.168 51.748 52.037 -0.203 0.000 0.718 425 A CB 1.880 20.760 19.000 -0.200 0.000 1.307 425 A HN 1.401 nan 8.150 nan 0.000 0.408 426 A N -0.046 122.662 122.820 -0.186 0.000 2.583 426 A HA 0.806 5.126 4.320 0.000 0.000 0.292 426 A C -0.770 176.743 177.584 -0.119 0.000 1.045 426 A CA 0.193 52.129 52.037 -0.169 0.000 0.672 426 A CB 0.614 19.514 19.000 -0.168 0.000 1.283 426 A HN 2.470 nan 8.150 nan 0.000 0.419 427 S N -0.027 115.619 115.700 -0.090 0.000 2.616 427 S HA 0.844 5.314 4.470 0.000 0.000 0.276 427 S C -0.270 174.297 174.600 -0.055 0.000 1.159 427 S CA 0.260 58.416 58.200 -0.074 0.000 1.000 427 S CB 0.710 63.849 63.200 -0.102 0.000 1.117 427 S HN 2.832 nan 8.310 nan 0.000 0.464 428 G N 1.212 110.000 108.800 -0.019 0.000 2.341 428 G HA2 0.254 4.214 3.960 0.000 0.000 0.293 428 G HA3 0.254 4.214 3.960 0.000 0.000 0.293 428 G C -1.803 173.119 174.900 0.038 0.000 1.298 428 G CA -0.605 44.514 45.100 0.031 0.000 0.868 428 G HN 0.676 nan 8.290 nan 0.000 0.540 429 D N 1.233 121.670 120.400 0.063 0.000 2.540 429 D HA 0.062 4.702 4.640 0.000 0.000 0.237 429 D C 1.300 177.611 176.300 0.017 0.000 1.181 429 D CA -0.107 53.917 54.000 0.039 0.000 1.119 429 D CB -0.289 40.538 40.800 0.044 0.000 1.119 429 D HN 0.351 nan 8.370 nan 0.000 0.498 430 L N 2.361 123.581 121.223 -0.004 0.000 2.994 430 L HA 0.132 4.472 4.340 0.000 0.000 0.256 430 L C 2.138 178.999 176.870 -0.014 0.000 1.315 430 L CA -0.332 54.491 54.840 -0.029 0.000 1.143 430 L CB -0.507 41.505 42.059 -0.079 0.000 1.530 430 L HN 0.268 nan 8.230 nan 0.000 0.422 431 G N -0.343 108.460 108.800 0.006 0.000 2.421 431 G HA2 -0.153 3.807 3.960 0.000 0.000 0.217 431 G HA3 -0.153 3.807 3.960 0.000 0.000 0.217 431 G C 1.430 176.348 174.900 0.031 0.000 1.143 431 G CA 0.497 45.610 45.100 0.022 0.000 0.784 431 G HN 0.469 nan 8.290 nan 0.000 0.541 432 S N -0.014 115.696 115.700 0.017 0.000 2.559 432 S HA 0.176 4.646 4.470 0.000 0.000 0.226 432 S C 0.709 175.327 174.600 0.030 0.000 1.000 432 S CA -0.284 57.931 58.200 0.024 0.000 0.948 432 S CB 0.640 63.841 63.200 0.003 0.000 0.870 432 S HN 0.251 nan 8.310 nan 0.000 0.497 433 T N 5.121 119.681 114.554 0.009 0.000 2.918 433 T HA 0.308 4.658 4.350 0.000 0.000 0.302 433 T C -2.249 172.459 174.700 0.012 0.000 1.045 433 T CA -0.774 61.320 62.100 -0.011 0.000 1.114 433 T CB 0.720 69.549 68.868 -0.064 0.000 0.965 433 T HN 0.162 nan 8.240 nan 0.000 0.540 434 P HA 0.511 nan 4.420 nan 0.000 0.285 434 P C -1.139 176.205 177.300 0.072 0.000 1.280 434 P CA -0.779 62.400 63.100 0.133 0.000 0.862 434 P CB 0.868 32.641 31.700 0.122 0.000 1.153 435 F N 0.288 120.237 119.950 -0.001 0.000 2.379 435 F HA 0.191 4.718 4.527 0.000 0.000 0.332 435 F C 2.030 177.823 175.800 -0.011 0.000 1.096 435 F CA -0.528 57.465 58.000 -0.012 0.000 1.105 435 F CB 0.171 39.164 39.000 -0.011 0.000 1.189 435 F HN 0.151 nan 8.300 nan 0.000 0.515 436 L N 1.732 123.032 121.223 0.127 0.000 2.103 436 L HA -0.236 4.104 4.340 0.000 0.000 0.215 436 L C 1.720 178.636 176.870 0.076 0.000 1.080 436 L CA 1.866 56.743 54.840 0.061 0.000 0.764 436 L CB -0.638 41.419 42.059 -0.003 0.000 0.890 436 L HN 0.698 nan 8.230 nan 0.000 0.435 437 D N -1.240 119.220 120.400 0.100 0.000 3.060 437 D HA -0.042 4.598 4.640 0.000 0.000 0.245 437 D C 0.347 176.681 176.300 0.057 0.000 1.274 437 D CA 0.105 54.140 54.000 0.058 0.000 0.864 437 D CB 0.043 40.861 40.800 0.030 0.000 1.073 437 D HN 0.565 nan 8.370 nan 0.000 0.473 438 E N 0.076 120.326 120.200 0.084 0.000 2.801 438 E HA 0.209 4.559 4.350 0.000 0.000 0.212 438 E C 0.198 176.842 176.600 0.074 0.000 0.963 438 E CA -0.139 56.306 56.400 0.075 0.000 1.247 438 E CB 1.173 30.941 29.700 0.113 0.000 1.076 438 E HN 0.308 nan 8.360 nan 0.000 0.504 439 L N 0.000 121.269 121.223 0.077 0.000 2.949 439 L HA 0.000 4.340 4.340 0.000 0.000 0.249 439 L CA 0.000 54.891 54.840 0.086 0.000 0.813 439 L CB 0.000 42.131 42.059 0.120 0.000 0.961 439 L HN 0.000 nan 8.230 nan 0.000 0.502