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 1xjw_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTATLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.564 177.584 -0.034 0.000 1.274 1 A CA 0.000 51.956 52.037 -0.136 0.000 0.836 1 A CB 0.000 18.930 19.000 -0.117 0.000 0.831 2 N N 2.902 121.593 118.700 -0.015 0.000 2.381 2 N HA 0.351 5.089 4.740 -0.004 0.000 0.241 2 N C -1.709 173.848 175.510 0.079 0.000 1.279 2 N CA -0.459 52.615 53.050 0.039 0.000 0.896 2 N CB 0.240 38.761 38.487 0.055 0.000 1.118 2 N HN 0.198 nan 8.380 nan 0.000 0.438 3 P HA -0.159 nan 4.420 nan 0.000 0.216 3 P C 0.697 178.043 177.300 0.078 0.000 1.153 3 P CA 1.399 64.537 63.100 0.064 0.000 0.858 3 P CB 0.101 31.830 31.700 0.049 0.000 0.789 4 L N -3.455 117.822 121.223 0.089 0.000 2.612 4 L HA 0.081 4.419 4.340 -0.004 0.000 0.230 4 L C 0.777 177.700 176.870 0.089 0.000 1.140 4 L CA -0.615 54.272 54.840 0.077 0.000 0.896 4 L CB -0.799 41.305 42.059 0.074 0.000 1.065 4 L HN -0.021 nan 8.230 nan 0.000 0.447 5 Y N 2.340 122.641 120.300 0.002 0.000 2.620 5 Y HA -0.095 4.453 4.550 -0.004 0.000 0.330 5 Y C 1.133 177.017 175.900 -0.026 0.000 1.186 5 Y CA -0.204 57.894 58.100 -0.004 0.000 1.467 5 Y CB 0.295 38.754 38.460 -0.002 0.000 1.262 5 Y HN 0.196 nan 8.280 nan 0.000 0.550 6 Q N 1.415 120.802 119.800 -0.688 0.000 2.422 6 Q HA -0.304 4.034 4.340 -0.004 0.000 0.245 6 Q C -0.438 175.355 176.000 -0.345 0.000 0.922 6 Q CA 1.318 56.787 55.803 -0.556 0.000 1.192 6 Q CB -1.289 27.081 28.738 -0.614 0.000 1.641 6 Q HN 0.647 nan 8.270 nan 0.000 0.552 7 K N 1.028 121.295 120.400 -0.221 0.000 2.174 7 K HA 0.235 4.553 4.320 -0.004 0.000 0.275 7 K C -0.270 176.247 176.600 -0.139 0.000 1.015 7 K CA -0.305 55.877 56.287 -0.174 0.000 0.933 7 K CB 0.570 33.039 32.500 -0.052 0.000 1.025 7 K HN 0.043 nan 8.250 nan 0.000 0.463 8 H N 3.408 122.463 119.070 -0.025 0.000 2.652 8 H HA 0.157 4.711 4.556 -0.004 0.000 0.349 8 H C -0.146 175.185 175.328 0.005 0.000 1.099 8 H CA -0.002 56.036 56.048 -0.017 0.000 1.417 8 H CB 0.648 30.396 29.762 -0.023 0.000 1.457 8 H HN 0.309 nan 8.280 nan 0.000 0.568 9 I N 5.565 126.228 120.570 0.156 0.000 2.557 9 I HA -0.003 4.165 4.170 -0.004 0.000 0.277 9 I C 0.883 177.059 176.117 0.098 0.000 1.106 9 I CA -0.137 61.232 61.300 0.115 0.000 1.180 9 I CB 0.058 38.132 38.000 0.123 0.000 1.392 9 I HN 0.451 nan 8.210 nan 0.000 0.506 10 I N 1.087 121.702 120.570 0.074 0.000 2.729 10 I HA 0.103 4.271 4.170 -0.004 0.000 0.256 10 I C 1.098 177.246 176.117 0.052 0.000 1.115 10 I CA 0.846 62.170 61.300 0.040 0.000 1.446 10 I CB -0.206 37.792 38.000 -0.003 0.000 1.176 10 I HN 0.382 nan 8.210 nan 0.000 0.446 11 S N -0.212 115.519 115.700 0.052 0.000 2.547 11 S HA 0.463 4.931 4.470 -0.004 0.000 0.281 11 S C 0.433 175.070 174.600 0.061 0.000 1.118 11 S CA -0.517 57.717 58.200 0.056 0.000 0.947 11 S CB 1.434 64.649 63.200 0.026 0.000 1.053 11 S HN 0.026 nan 8.310 nan 0.000 0.482 12 I N 4.197 124.813 120.570 0.076 0.000 2.700 12 I HA -0.071 4.097 4.170 -0.004 0.000 0.261 12 I C 2.352 178.500 176.117 0.051 0.000 1.219 12 I CA 0.935 62.279 61.300 0.073 0.000 1.463 12 I CB -0.414 37.639 38.000 0.088 0.000 1.092 12 I HN 0.736 nan 8.210 nan 0.000 0.452 13 N N 0.369 119.093 118.700 0.039 0.000 2.453 13 N HA -0.154 4.583 4.740 -0.004 0.000 0.183 13 N C 0.802 176.319 175.510 0.011 0.000 1.041 13 N CA 0.842 53.904 53.050 0.019 0.000 0.900 13 N CB 0.153 38.641 38.487 0.002 0.000 0.961 13 N HN 0.347 nan 8.380 nan 0.000 0.443 14 D N 0.083 120.495 120.400 0.019 0.000 2.367 14 D HA 0.124 4.762 4.640 -0.004 0.000 0.207 14 D C 0.625 176.938 176.300 0.021 0.000 1.034 14 D CA 0.160 54.170 54.000 0.017 0.000 0.861 14 D CB 0.769 41.583 40.800 0.024 0.000 0.943 14 D HN 0.261 nan 8.370 nan 0.000 0.515 15 L N 0.411 121.651 121.223 0.028 0.000 2.431 15 L HA 0.358 4.695 4.340 -0.004 0.000 0.260 15 L C 0.772 177.645 176.870 0.006 0.000 1.098 15 L CA -0.592 54.265 54.840 0.028 0.000 0.800 15 L CB 1.304 43.392 42.059 0.048 0.000 1.210 15 L HN -0.136 nan 8.230 nan 0.000 0.465 16 S N -0.976 114.722 115.700 -0.004 0.000 2.638 16 S HA 0.385 4.853 4.470 -0.004 0.000 0.302 16 S C 0.536 175.093 174.600 -0.071 0.000 1.096 16 S CA -0.899 57.277 58.200 -0.040 0.000 0.953 16 S CB 1.941 65.121 63.200 -0.033 0.000 1.107 16 S HN 0.665 nan 8.310 nan 0.000 0.503 17 R N 0.461 120.859 120.500 -0.169 0.000 2.154 17 R HA -0.179 4.159 4.340 -0.004 0.000 0.248 17 R C 0.754 176.998 176.300 -0.093 0.000 1.155 17 R CA 2.230 58.153 56.100 -0.296 0.000 0.979 17 R CB -0.563 29.448 30.300 -0.482 0.000 0.869 17 R HN 0.757 nan 8.270 nan 0.000 0.452 18 D N 0.456 120.828 120.400 -0.046 0.000 2.103 18 D HA -0.131 4.507 4.640 -0.004 0.000 0.199 18 D C 1.355 177.679 176.300 0.040 0.000 0.978 18 D CA 1.178 55.183 54.000 0.009 0.000 0.829 18 D CB -0.295 40.507 40.800 0.004 0.000 0.981 18 D HN 0.305 nan 8.370 nan 0.000 0.464 19 D N 0.803 121.224 120.400 0.035 0.000 2.149 19 D HA -0.103 4.535 4.640 -0.004 0.000 0.198 19 D C 2.425 178.776 176.300 0.084 0.000 0.990 19 D CA 0.430 54.463 54.000 0.056 0.000 0.839 19 D CB -0.239 40.590 40.800 0.049 0.000 0.948 19 D HN 0.256 nan 8.370 nan 0.000 0.460 20 L N 0.522 121.803 121.223 0.098 0.000 2.005 20 L HA -0.146 4.191 4.340 -0.004 0.000 0.207 20 L C 2.119 179.099 176.870 0.183 0.000 1.072 20 L CA 1.093 56.026 54.840 0.156 0.000 0.744 20 L CB -0.596 41.591 42.059 0.214 0.000 0.895 20 L HN -0.013 nan 8.230 nan 0.000 0.433 21 N N -0.091 118.724 118.700 0.192 0.000 2.149 21 N HA -0.234 4.504 4.740 -0.004 0.000 0.188 21 N C 1.736 177.327 175.510 0.136 0.000 1.019 21 N CA 0.909 54.069 53.050 0.184 0.000 0.857 21 N CB -0.084 38.505 38.487 0.171 0.000 0.997 21 N HN 0.139 nan 8.380 nan 0.000 0.426 22 L N 0.791 122.080 121.223 0.111 0.000 1.994 22 L HA -0.103 4.235 4.340 -0.004 0.000 0.208 22 L C 1.897 178.829 176.870 0.103 0.000 1.071 22 L CA 1.468 56.364 54.840 0.093 0.000 0.745 22 L CB -0.690 41.415 42.059 0.077 0.000 0.892 22 L HN -0.037 nan 8.230 nan 0.000 0.431 23 V N -0.047 119.933 119.914 0.111 0.000 2.287 23 V HA -0.328 3.790 4.120 -0.004 0.000 0.248 23 V C 2.647 178.820 176.094 0.133 0.000 1.053 23 V CA 2.186 64.551 62.300 0.108 0.000 1.027 23 V CB -0.671 31.217 31.823 0.108 0.000 0.646 23 V HN 0.472 nan 8.190 nan 0.000 0.447 24 L N -0.027 121.306 121.223 0.184 0.000 2.046 24 L HA -0.145 4.193 4.340 -0.004 0.000 0.208 24 L C 2.776 179.803 176.870 0.262 0.000 1.077 24 L CA 1.561 56.573 54.840 0.286 0.000 0.747 24 L CB -0.912 41.311 42.059 0.273 0.000 0.896 24 L HN 0.368 nan 8.230 nan 0.000 0.432 25 A N -0.136 122.785 122.820 0.168 0.000 1.908 25 A HA -0.206 4.112 4.320 -0.004 0.000 0.218 25 A C 2.362 180.017 177.584 0.118 0.000 1.181 25 A CA 2.422 54.536 52.037 0.128 0.000 0.627 25 A CB -0.935 18.120 19.000 0.092 0.000 0.818 25 A HN 0.403 nan 8.150 nan 0.000 0.445 26 T N 0.253 114.869 114.554 0.104 0.000 2.821 26 T HA 0.033 4.381 4.350 -0.004 0.000 0.267 26 T C 2.206 176.948 174.700 0.071 0.000 1.046 26 T CA 1.378 63.524 62.100 0.078 0.000 1.139 26 T CB -0.432 68.477 68.868 0.069 0.000 0.871 26 T HN 0.603 nan 8.240 nan 0.000 0.454 27 A N 1.604 124.471 122.820 0.079 0.000 1.908 27 A HA 0.088 4.406 4.320 -0.004 0.000 0.218 27 A C 2.639 180.249 177.584 0.044 0.000 1.181 27 A CA 1.896 53.917 52.037 -0.027 0.000 0.627 27 A CB -1.098 17.770 19.000 -0.221 0.000 0.818 27 A HN 0.516 nan 8.150 nan 0.000 0.445 28 A N -0.580 122.396 122.820 0.260 0.000 1.969 28 A HA -0.098 4.220 4.320 -0.004 0.000 0.218 28 A C 2.113 179.731 177.584 0.057 0.000 1.169 28 A CA 1.637 53.806 52.037 0.221 0.000 0.635 28 A CB -0.330 18.790 19.000 0.199 0.000 0.810 28 A HN 0.541 nan 8.150 nan 0.000 0.445 29 K N -0.439 119.993 120.400 0.052 0.000 2.062 29 K HA 0.066 4.384 4.320 -0.004 0.000 0.205 29 K C 1.799 178.404 176.600 0.009 0.000 1.051 29 K CA 1.076 57.378 56.287 0.025 0.000 0.941 29 K CB -0.303 32.217 32.500 0.034 0.000 0.719 29 K HN 0.431 nan 8.250 nan 0.000 0.440 30 L N 1.164 122.398 121.223 0.018 0.000 2.141 30 L HA -0.150 4.188 4.340 -0.004 0.000 0.209 30 L C 2.573 179.444 176.870 0.002 0.000 1.094 30 L CA 1.075 55.935 54.840 0.034 0.000 0.763 30 L CB -0.247 41.855 42.059 0.072 0.000 0.908 30 L HN 0.173 nan 8.230 nan 0.000 0.437 31 K N 0.332 120.641 120.400 -0.152 0.000 2.097 31 K HA -0.157 4.161 4.320 -0.004 0.000 0.205 31 K C 2.088 178.548 176.600 -0.234 0.000 1.050 31 K CA 1.183 57.168 56.287 -0.504 0.000 0.938 31 K CB 0.024 31.920 32.500 -1.006 0.000 0.718 31 K HN 0.257 nan 8.250 nan 0.000 0.442 32 A N 1.556 124.303 122.820 -0.121 0.000 1.854 32 A HA -0.131 4.187 4.320 -0.004 0.000 0.214 32 A C 0.370 177.940 177.584 -0.022 0.000 1.192 32 A CA 1.558 53.559 52.037 -0.059 0.000 0.611 32 A CB -0.469 18.512 19.000 -0.032 0.000 0.832 32 A HN 0.650 nan 8.150 nan 0.000 0.442 33 N N -0.234 118.463 118.700 -0.005 0.000 2.617 33 N HA 0.428 5.166 4.740 -0.004 0.000 0.263 33 N C -3.129 172.398 175.510 0.028 0.000 1.074 33 N CA -1.717 51.341 53.050 0.013 0.000 0.841 33 N CB 1.163 39.657 38.487 0.011 0.000 1.221 33 N HN 0.100 nan 8.380 nan 0.000 0.529 34 P HA -0.045 nan 4.420 nan 0.000 0.266 34 P C -0.857 176.470 177.300 0.044 0.000 1.193 34 P CA 0.172 63.307 63.100 0.059 0.000 0.770 34 P CB 0.829 32.572 31.700 0.072 0.000 0.836 35 Q N 2.527 122.355 119.800 0.046 0.000 2.907 35 Q HA 0.201 4.539 4.340 -0.004 0.000 0.262 35 Q C -1.891 174.128 176.000 0.033 0.000 0.997 35 Q CA -1.571 54.253 55.803 0.034 0.000 0.797 35 Q CB 1.194 29.951 28.738 0.032 0.000 1.228 35 Q HN 0.339 nan 8.270 nan 0.000 0.466 36 P HA -0.227 nan 4.420 nan 0.000 0.218 36 P C 0.110 177.423 177.300 0.021 0.000 1.147 36 P CA 1.580 64.698 63.100 0.030 0.000 0.827 36 P CB 0.303 32.018 31.700 0.026 0.000 0.778 37 E N -2.408 117.796 120.200 0.007 0.000 2.660 37 E HA 0.146 4.494 4.350 -0.004 0.000 0.216 37 E C 1.332 177.923 176.600 -0.016 0.000 0.986 37 E CA -0.262 56.130 56.400 -0.014 0.000 1.037 37 E CB -0.320 29.357 29.700 -0.038 0.000 1.041 37 E HN 0.143 nan 8.360 nan 0.000 0.480 38 L N 0.578 121.805 121.223 0.007 0.000 2.081 38 L HA -0.145 4.193 4.340 -0.004 0.000 0.212 38 L C 1.312 178.193 176.870 0.018 0.000 1.080 38 L CA 1.474 56.323 54.840 0.015 0.000 0.754 38 L CB 0.181 42.257 42.059 0.030 0.000 0.893 38 L HN 0.217 nan 8.230 nan 0.000 0.433 39 L N -0.369 120.866 121.223 0.020 0.000 3.017 39 L HA 0.162 4.499 4.340 -0.004 0.000 0.255 39 L C 0.437 177.318 176.870 0.019 0.000 1.247 39 L CA -0.337 54.521 54.840 0.030 0.000 1.038 39 L CB -0.086 41.997 42.059 0.041 0.000 1.380 39 L HN 0.065 nan 8.230 nan 0.000 0.548 40 K N 0.736 121.117 120.400 -0.033 0.000 2.489 40 K HA -0.040 4.278 4.320 -0.004 0.000 0.278 40 K C 0.243 176.817 176.600 -0.043 0.000 1.000 40 K CA 0.601 56.824 56.287 -0.106 0.000 1.012 40 K CB 0.068 32.401 32.500 -0.277 0.000 0.903 40 K HN 0.334 nan 8.250 nan 0.000 0.485 41 H N 0.102 119.193 119.070 0.035 0.000 3.428 41 H HA -0.145 4.409 4.556 -0.004 0.000 0.204 41 H C -0.523 174.824 175.328 0.032 0.000 1.078 41 H CA 0.423 56.491 56.048 0.033 0.000 1.183 41 H CB -0.453 29.327 29.762 0.031 0.000 1.132 41 H HN 0.443 nan 8.280 nan 0.000 0.323 42 K N 1.456 121.942 120.400 0.143 0.000 2.123 42 K HA 0.583 4.900 4.320 -0.004 0.000 0.259 42 K C -0.044 176.595 176.600 0.065 0.000 0.960 42 K CA -0.612 55.729 56.287 0.090 0.000 0.872 42 K CB 2.635 35.176 32.500 0.068 0.000 1.079 42 K HN -0.055 nan 8.250 nan 0.000 0.440 43 V N 4.482 124.425 119.914 0.050 0.000 2.407 43 V HA 0.335 4.453 4.120 -0.004 0.000 0.291 43 V C -0.337 175.770 176.094 0.021 0.000 1.018 43 V CA -0.894 61.426 62.300 0.034 0.000 0.842 43 V CB 1.498 33.345 31.823 0.040 0.000 0.996 43 V HN 0.522 nan 8.190 nan 0.000 0.426 44 I N 3.840 124.407 120.570 -0.005 0.000 2.412 44 I HA 0.646 4.814 4.170 -0.004 0.000 0.296 44 I C 0.562 176.654 176.117 -0.042 0.000 0.987 44 I CA -0.663 60.622 61.300 -0.026 0.000 1.180 44 I CB 1.735 39.708 38.000 -0.045 0.000 1.340 44 I HN 0.654 nan 8.210 nan 0.000 0.455 45 A N 4.194 126.983 122.820 -0.051 0.000 2.301 45 A HA 0.493 4.810 4.320 -0.004 0.000 0.298 45 A C 0.156 177.655 177.584 -0.141 0.000 1.185 45 A CA -0.309 51.678 52.037 -0.084 0.000 0.830 45 A CB 0.558 19.522 19.000 -0.060 0.000 1.112 45 A HN 0.655 nan 8.150 nan 0.000 0.508 46 S N 1.746 117.346 115.700 -0.167 0.000 2.532 46 S HA 0.416 4.884 4.470 -0.004 0.000 0.318 46 S C -0.790 173.673 174.600 -0.228 0.000 1.083 46 S CA -0.497 57.641 58.200 -0.103 0.000 1.131 46 S CB -0.455 62.725 63.200 -0.034 0.000 0.973 46 S HN 0.729 nan 8.310 nan 0.000 0.468 47 C N 6.313 125.437 119.300 -0.293 0.000 2.250 47 C HA 0.535 4.993 4.460 -0.004 0.000 0.319 47 C C -0.630 174.244 174.990 -0.192 0.000 1.124 47 C CA -0.951 57.687 59.018 -0.632 0.000 1.527 47 C CB -1.727 25.701 27.740 -0.520 0.000 2.001 47 C HN 0.777 nan 8.230 nan 0.000 0.435 48 F N 2.272 122.094 119.950 -0.213 0.000 2.361 48 F HA 0.423 4.948 4.527 -0.004 0.000 0.364 48 F C 0.531 176.358 175.800 0.045 0.000 1.120 48 F CA -1.003 57.014 58.000 0.028 0.000 1.102 48 F CB 0.572 39.580 39.000 0.013 0.000 1.183 48 F HN 0.512 nan 8.300 nan 0.000 0.476 49 F N 0.814 120.864 119.950 0.166 0.000 2.693 49 F HA 0.214 4.739 4.527 -0.004 0.000 0.303 49 F C 0.718 176.499 175.800 -0.031 0.000 1.097 49 F CA -0.062 57.955 58.000 0.027 0.000 1.330 49 F CB 0.013 38.870 39.000 -0.240 0.000 1.067 49 F HN 0.390 nan 8.300 nan 0.000 0.565 50 E N -0.105 120.225 120.200 0.218 0.000 2.408 50 E HA 0.686 5.034 4.350 -0.004 0.000 0.275 50 E C -0.852 175.870 176.600 0.203 0.000 0.935 50 E CA -1.084 55.407 56.400 0.151 0.000 0.775 50 E CB 1.881 31.648 29.700 0.110 0.000 1.277 50 E HN -0.035 nan 8.360 nan 0.000 0.455 51 A N 1.406 124.307 122.820 0.136 0.000 2.466 51 A HA 0.482 4.799 4.320 -0.004 0.000 0.238 51 A C -0.171 177.509 177.584 0.161 0.000 1.074 51 A CA 0.585 52.694 52.037 0.120 0.000 0.774 51 A CB 0.572 19.614 19.000 0.069 0.000 1.015 51 A HN 0.383 nan 8.150 nan 0.000 0.498 52 S N -0.442 115.313 115.700 0.092 0.000 2.578 52 S HA 0.516 4.984 4.470 -0.004 0.000 0.285 52 S C 0.160 174.741 174.600 -0.032 0.000 1.126 52 S CA 0.142 58.385 58.200 0.072 0.000 0.878 52 S CB 0.961 64.245 63.200 0.139 0.000 1.091 52 S HN 0.827 nan 8.310 nan 0.000 0.450 53 T N 3.641 118.198 114.554 0.005 0.000 3.221 53 T HA 0.214 4.562 4.350 -0.004 0.000 0.250 53 T C 1.718 176.415 174.700 -0.006 0.000 0.988 53 T CA 0.116 62.206 62.100 -0.017 0.000 1.163 53 T CB -0.148 68.725 68.868 0.008 0.000 1.098 53 T HN 0.550 nan 8.240 nan 0.000 0.422 54 R N 1.112 121.639 120.500 0.045 0.000 2.055 54 R HA 0.040 4.378 4.340 -0.004 0.000 0.228 54 R C 2.674 179.023 176.300 0.082 0.000 1.143 54 R CA 1.790 57.924 56.100 0.056 0.000 0.945 54 R CB -0.898 29.451 30.300 0.081 0.000 0.841 54 R HN 0.213 nan 8.270 nan 0.000 0.429 55 T N 0.926 115.586 114.554 0.177 0.000 2.607 55 T HA -0.248 4.100 4.350 -0.004 0.000 0.267 55 T C 1.830 176.737 174.700 0.344 0.000 1.049 55 T CA 1.800 64.100 62.100 0.333 0.000 1.162 55 T CB -0.249 68.953 68.868 0.557 0.000 0.863 55 T HN 0.277 nan 8.240 nan 0.000 0.424 56 R N 0.449 120.943 120.500 -0.010 0.000 2.062 56 R HA 0.018 4.356 4.340 -0.004 0.000 0.231 56 R C 2.537 178.782 176.300 -0.092 0.000 1.136 56 R CA 1.197 57.063 56.100 -0.390 0.000 0.948 56 R CB -0.421 29.119 30.300 -1.267 0.000 0.845 56 R HN 0.361 nan 8.270 nan 0.000 0.430 57 L N 0.695 121.866 121.223 -0.087 0.000 2.083 57 L HA -0.164 4.173 4.340 -0.004 0.000 0.209 57 L C 2.745 179.622 176.870 0.012 0.000 1.083 57 L CA 1.621 56.441 54.840 -0.032 0.000 0.752 57 L CB -0.593 41.442 42.059 -0.039 0.000 0.899 57 L HN 0.401 nan 8.230 nan 0.000 0.433 58 S N -0.195 115.512 115.700 0.012 0.000 2.355 58 S HA -0.188 4.280 4.470 -0.004 0.000 0.222 58 S C 1.991 176.591 174.600 0.001 0.000 1.031 58 S CA 0.717 58.896 58.200 -0.035 0.000 0.993 58 S CB -0.778 62.367 63.200 -0.092 0.000 0.859 58 S HN 0.203 nan 8.310 nan 0.000 0.453 59 F N 2.576 122.532 119.950 0.010 0.000 2.065 59 F HA -0.044 4.481 4.527 -0.003 0.000 0.298 59 F C 2.700 178.491 175.800 -0.016 0.000 1.112 59 F CA 1.846 59.863 58.000 0.028 0.000 1.212 59 F CB -0.739 38.328 39.000 0.111 0.000 0.975 59 F HN 0.317 nan 8.300 nan 0.000 0.476 60 E N -1.285 119.034 120.200 0.198 0.000 2.110 60 E HA -0.172 4.176 4.350 -0.004 0.000 0.193 60 E C 2.096 178.722 176.600 0.043 0.000 0.988 60 E CA 1.651 58.082 56.400 0.052 0.000 0.804 60 E CB -0.281 29.440 29.700 0.034 0.000 0.745 60 E HN 0.337 nan 8.360 nan 0.000 0.458 61 T N 0.383 114.989 114.554 0.086 0.000 2.821 61 T HA -0.105 4.243 4.350 -0.004 0.000 0.267 61 T C 2.097 176.832 174.700 0.060 0.000 1.046 61 T CA 1.165 63.327 62.100 0.102 0.000 1.139 61 T CB -0.108 68.778 68.868 0.031 0.000 0.871 61 T HN 0.046 nan 8.240 nan 0.000 0.454 62 S N 1.488 117.199 115.700 0.018 0.000 2.368 62 S HA -0.053 4.415 4.470 -0.004 0.000 0.225 62 S C 2.105 176.718 174.600 0.022 0.000 1.030 62 S CA 1.201 59.404 58.200 0.004 0.000 0.999 62 S CB -0.387 62.803 63.200 -0.016 0.000 0.844 62 S HN 0.467 nan 8.310 nan 0.000 0.459 63 M N 0.522 120.119 119.600 -0.005 0.000 2.149 63 M HA -0.138 4.340 4.480 -0.004 0.000 0.261 63 M C 2.015 178.249 176.300 -0.110 0.000 1.064 63 M CA 1.310 56.564 55.300 -0.077 0.000 1.102 63 M CB -0.603 31.893 32.600 -0.173 0.000 1.369 63 M HN 0.322 nan 8.290 nan 0.000 0.408 64 H N -0.358 118.735 119.070 0.038 0.000 2.372 64 H HA 0.029 4.583 4.556 -0.004 0.000 0.301 64 H C 2.193 177.534 175.328 0.021 0.000 1.065 64 H CA 1.248 57.312 56.048 0.025 0.000 1.364 64 H CB -0.276 29.495 29.762 0.015 0.000 1.406 64 H HN 0.181 nan 8.280 nan 0.000 0.521 65 R N 0.743 121.320 120.500 0.129 0.000 2.159 65 R HA -0.041 4.296 4.340 -0.004 0.000 0.237 65 R C 1.849 178.189 176.300 0.066 0.000 1.131 65 R CA 0.563 56.711 56.100 0.080 0.000 0.982 65 R CB -0.325 30.007 30.300 0.052 0.000 0.868 65 R HN 0.272 nan 8.270 nan 0.000 0.453 66 L N -1.455 119.803 121.223 0.058 0.000 2.700 66 L HA 0.296 4.634 4.340 -0.004 0.000 0.234 66 L C 0.973 177.868 176.870 0.042 0.000 1.156 66 L CA 0.354 55.222 54.840 0.047 0.000 0.946 66 L CB 0.242 42.327 42.059 0.044 0.000 1.216 66 L HN 0.437 nan 8.230 nan 0.000 0.493 67 G N 0.425 109.261 108.800 0.060 0.000 2.179 67 G HA2 -0.306 3.652 3.960 -0.004 0.000 0.260 67 G HA3 -0.306 3.652 3.960 -0.004 0.000 0.260 67 G C 0.495 175.434 174.900 0.065 0.000 0.977 67 G CA 0.209 45.345 45.100 0.060 0.000 0.641 67 G HN 0.519 nan 8.290 nan 0.000 0.533 68 A N -0.289 122.556 122.820 0.043 0.000 2.296 68 A HA 0.805 5.123 4.320 -0.004 0.000 0.264 68 A C 0.741 178.335 177.584 0.016 0.000 1.097 68 A CA 0.889 52.941 52.037 0.026 0.000 0.811 68 A CB 0.670 19.668 19.000 -0.004 0.000 1.072 68 A HN 0.989 nan 8.150 nan 0.000 0.495 69 S N -1.293 114.419 115.700 0.020 0.000 2.593 69 S HA 0.610 5.078 4.470 -0.004 0.000 0.297 69 S C -0.696 173.885 174.600 -0.031 0.000 1.112 69 S CA -0.494 57.727 58.200 0.036 0.000 1.043 69 S CB 1.559 64.799 63.200 0.067 0.000 1.054 69 S HN 0.604 nan 8.310 nan 0.000 0.516 70 V N 2.771 122.675 119.914 -0.017 0.000 2.540 70 V HA 0.680 4.798 4.120 -0.004 0.000 0.302 70 V C -0.280 175.813 176.094 -0.001 0.000 1.035 70 V CA -0.707 61.567 62.300 -0.044 0.000 0.873 70 V CB 1.420 33.188 31.823 -0.092 0.000 0.992 70 V HN 0.758 nan 8.190 nan 0.000 0.428 71 V N 1.343 121.246 119.914 -0.019 0.000 3.074 71 V HA 1.166 5.284 4.120 -0.004 0.000 0.314 71 V C 0.175 176.231 176.094 -0.063 0.000 1.117 71 V CA 0.073 62.366 62.300 -0.011 0.000 1.014 71 V CB 1.426 33.258 31.823 0.013 0.000 1.057 71 V HN 1.543 nan 8.190 nan 0.000 0.438 72 G N 1.106 109.867 108.800 -0.065 0.000 2.339 72 G HA2 0.486 4.444 3.960 -0.004 0.000 0.275 72 G HA3 0.486 4.444 3.960 -0.004 0.000 0.275 72 G C -1.548 173.281 174.900 -0.117 0.000 1.323 72 G CA -0.164 44.796 45.100 -0.234 0.000 0.927 72 G HN 2.111 nan 8.290 nan 0.000 0.486 73 F N -1.341 118.589 119.950 -0.034 0.000 2.601 73 F HA 0.768 5.293 4.527 -0.004 0.000 0.309 73 F C 0.770 176.535 175.800 -0.057 0.000 1.089 73 F CA -0.445 57.513 58.000 -0.071 0.000 0.940 73 F CB 1.701 40.622 39.000 -0.132 0.000 1.273 73 F HN 0.693 nan 8.300 nan 0.000 0.450 74 S N -1.250 114.546 115.700 0.160 0.000 2.524 74 S HA 0.259 4.727 4.470 -0.004 0.000 0.215 74 S C -0.495 174.177 174.600 0.119 0.000 0.986 74 S CA 0.345 58.597 58.200 0.087 0.000 0.911 74 S CB -0.230 62.959 63.200 -0.018 0.000 0.805 74 S HN 0.770 nan 8.310 nan 0.000 0.501 75 D N 0.800 121.267 120.400 0.113 0.000 2.977 75 D HA 0.351 4.989 4.640 -0.004 0.000 0.220 75 D C 0.593 176.826 176.300 -0.113 0.000 1.267 75 D CA -0.193 53.819 54.000 0.020 0.000 0.884 75 D CB 1.831 42.633 40.800 0.003 0.000 1.667 75 D HN -0.030 nan 8.370 nan 0.000 0.536 76 S N 2.232 117.813 115.700 -0.198 0.000 2.555 76 S HA 0.039 4.507 4.470 -0.004 0.000 0.230 76 S C 1.995 176.458 174.600 -0.229 0.000 0.978 76 S CA 0.525 58.501 58.200 -0.372 0.000 0.934 76 S CB -0.143 62.950 63.200 -0.179 0.000 0.766 76 S HN 0.535 nan 8.310 nan 0.000 0.533 77 A N 2.737 125.478 122.820 -0.131 0.000 1.948 77 A HA -0.139 4.179 4.320 -0.004 0.000 0.220 77 A C 1.887 179.411 177.584 -0.100 0.000 1.177 77 A CA 1.912 53.896 52.037 -0.088 0.000 0.636 77 A CB -0.798 18.169 19.000 -0.054 0.000 0.815 77 A HN 0.623 nan 8.150 nan 0.000 0.449 78 N N -0.963 117.662 118.700 -0.125 0.000 2.230 78 N HA 0.100 4.838 4.740 -0.004 0.000 0.202 78 N C 0.342 175.765 175.510 -0.146 0.000 1.119 78 N CA 0.648 53.635 53.050 -0.105 0.000 0.851 78 N CB 0.283 38.731 38.487 -0.065 0.000 0.990 78 N HN 0.618 nan 8.380 nan 0.000 0.497 79 T N -3.429 110.970 114.554 -0.258 0.000 2.788 79 T HA 0.199 4.547 4.350 -0.004 0.000 0.287 79 T C 1.307 175.911 174.700 -0.159 0.000 1.007 79 T CA -0.521 61.392 62.100 -0.312 0.000 1.005 79 T CB 1.358 69.847 68.868 -0.631 0.000 1.012 79 T HN -0.180 nan 8.240 nan 0.000 0.530 80 S N 0.012 115.651 115.700 -0.102 0.000 2.453 80 S HA 0.012 4.480 4.470 -0.004 0.000 0.231 80 S C 1.764 176.337 174.600 -0.046 0.000 1.005 80 S CA 0.332 58.500 58.200 -0.053 0.000 0.949 80 S CB -0.670 62.518 63.200 -0.021 0.000 0.774 80 S HN 0.647 nan 8.310 nan 0.000 0.510 81 L N 1.110 122.302 121.223 -0.051 0.000 2.141 81 L HA 0.007 4.344 4.340 -0.004 0.000 0.209 81 L C 2.097 178.955 176.870 -0.019 0.000 1.094 81 L CA 1.382 56.216 54.840 -0.011 0.000 0.763 81 L CB -0.603 41.494 42.059 0.063 0.000 0.908 81 L HN 0.385 nan 8.230 nan 0.000 0.437 82 G N -0.902 107.863 108.800 -0.058 0.000 2.494 82 G HA2 -0.103 3.855 3.960 -0.004 0.000 0.216 82 G HA3 -0.103 3.855 3.960 -0.004 0.000 0.216 82 G C 1.480 176.355 174.900 -0.041 0.000 1.140 82 G CA 0.204 45.273 45.100 -0.052 0.000 0.801 82 G HN 0.201 nan 8.290 nan 0.000 0.536 83 K N -0.314 120.060 120.400 -0.044 0.000 2.425 83 K HA 0.201 4.519 4.320 -0.004 0.000 0.201 83 K C 1.117 177.702 176.600 -0.024 0.000 1.128 83 K CA 0.160 56.428 56.287 -0.032 0.000 1.000 83 K CB 0.911 33.390 32.500 -0.034 0.000 0.961 83 K HN 0.183 nan 8.250 nan 0.000 0.555 84 K N 0.199 120.584 120.400 -0.025 0.000 2.438 84 K HA 0.165 4.483 4.320 -0.004 0.000 0.205 84 K C 0.366 176.955 176.600 -0.018 0.000 1.033 84 K CA 0.300 56.576 56.287 -0.019 0.000 1.089 84 K CB 1.159 33.649 32.500 -0.017 0.000 0.857 84 K HN 0.192 nan 8.250 nan 0.000 0.522 85 G N 2.682 111.471 108.800 -0.018 0.000 2.198 85 G HA2 -0.340 3.618 3.960 -0.004 0.000 0.260 85 G HA3 -0.340 3.618 3.960 -0.004 0.000 0.260 85 G C -0.184 174.703 174.900 -0.022 0.000 1.025 85 G CA 0.553 45.643 45.100 -0.018 0.000 0.769 85 G HN 0.500 nan 8.290 nan 0.000 0.507 86 E N 0.989 121.176 120.200 -0.022 0.000 2.354 86 E HA 0.498 4.846 4.350 -0.004 0.000 0.269 86 E C 1.230 177.808 176.600 -0.037 0.000 1.036 86 E CA 0.083 56.465 56.400 -0.029 0.000 0.876 86 E CB 0.442 30.129 29.700 -0.022 0.000 1.009 86 E HN 0.436 nan 8.360 nan 0.000 0.416 87 T N 1.974 116.488 114.554 -0.067 0.000 2.868 87 T HA 0.052 4.400 4.350 -0.004 0.000 0.292 87 T C 1.090 175.719 174.700 -0.119 0.000 1.028 87 T CA -0.775 61.267 62.100 -0.097 0.000 1.059 87 T CB 1.006 69.792 68.868 -0.138 0.000 0.991 87 T HN 0.549 nan 8.240 nan 0.000 0.531 88 L N 2.179 123.318 121.223 -0.140 0.000 2.083 88 L HA 0.094 4.432 4.340 -0.004 0.000 0.209 88 L C 2.687 179.413 176.870 -0.239 0.000 1.083 88 L CA 2.274 57.016 54.840 -0.164 0.000 0.752 88 L CB -1.490 40.430 42.059 -0.231 0.000 0.899 88 L HN 0.952 nan 8.230 nan 0.000 0.433 89 A N -0.719 121.858 122.820 -0.405 0.000 1.865 89 A HA -0.237 4.081 4.320 -0.004 0.000 0.217 89 A C 2.022 179.259 177.584 -0.578 0.000 1.191 89 A CA 2.008 53.543 52.037 -0.837 0.000 0.623 89 A CB -0.898 17.305 19.000 -1.329 0.000 0.826 89 A HN 0.500 nan 8.150 nan 0.000 0.444 90 D N -0.863 119.322 120.400 -0.358 0.000 2.178 90 D HA -0.060 4.578 4.640 -0.004 0.000 0.202 90 D C 2.045 178.274 176.300 -0.117 0.000 0.974 90 D CA 1.622 55.502 54.000 -0.201 0.000 0.841 90 D CB -0.546 40.173 40.800 -0.134 0.000 0.953 90 D HN 0.412 nan 8.370 nan 0.000 0.478 91 T N 0.734 115.240 114.554 -0.080 0.000 2.643 91 T HA -0.088 4.260 4.350 -0.004 0.000 0.264 91 T C 2.139 176.847 174.700 0.012 0.000 1.045 91 T CA 0.691 62.800 62.100 0.015 0.000 1.155 91 T CB -0.287 68.652 68.868 0.118 0.000 0.863 91 T HN 0.143 nan 8.240 nan 0.000 0.420 92 I N 1.151 121.717 120.570 -0.007 0.000 2.567 92 I HA -0.137 4.031 4.170 -0.004 0.000 0.257 92 I C 2.539 178.651 176.117 -0.009 0.000 1.184 92 I CA 0.593 61.901 61.300 0.013 0.000 1.451 92 I CB -0.232 37.785 38.000 0.029 0.000 1.089 92 I HN 0.168 nan 8.210 nan 0.000 0.441 93 S N 0.361 116.034 115.700 -0.045 0.000 2.345 93 S HA -0.146 4.322 4.470 -0.004 0.000 0.220 93 S C 2.167 176.709 174.600 -0.096 0.000 1.031 93 S CA 1.616 59.801 58.200 -0.025 0.000 0.996 93 S CB -0.333 62.847 63.200 -0.033 0.000 0.882 93 S HN 0.477 nan 8.310 nan 0.000 0.445 94 V N 0.459 120.284 119.914 -0.148 0.000 2.453 94 V HA -0.036 4.082 4.120 -0.004 0.000 0.247 94 V C 1.986 177.710 176.094 -0.616 0.000 1.048 94 V CA 1.114 63.236 62.300 -0.298 0.000 1.049 94 V CB -0.832 30.867 31.823 -0.205 0.000 0.672 94 V HN 0.308 nan 8.190 nan 0.000 0.457 95 I N 2.727 123.066 120.570 -0.384 0.000 2.208 95 I HA -0.185 3.982 4.170 -0.004 0.000 0.245 95 I C 2.827 178.791 176.117 -0.254 0.000 1.097 95 I CA 2.372 63.474 61.300 -0.329 0.000 1.363 95 I CB -1.373 36.614 38.000 -0.021 0.000 1.051 95 I HN 0.692 nan 8.210 nan 0.000 0.413 96 S N -0.443 115.167 115.700 -0.151 0.000 2.595 96 S HA -0.095 4.372 4.470 -0.004 0.000 0.235 96 S C 1.601 176.158 174.600 -0.070 0.000 0.974 96 S CA 1.074 59.234 58.200 -0.066 0.000 0.942 96 S CB -0.969 62.223 63.200 -0.013 0.000 0.766 96 S HN 0.610 nan 8.310 nan 0.000 0.536 97 T N -2.509 111.942 114.554 -0.172 0.000 3.105 97 T HA 0.331 4.679 4.350 -0.004 0.000 0.253 97 T C 0.672 175.444 174.700 0.121 0.000 1.047 97 T CA -0.405 61.660 62.100 -0.058 0.000 0.944 97 T CB -0.290 68.537 68.868 -0.068 0.000 1.016 97 T HN 0.376 nan 8.240 nan 0.000 0.544 98 Y N 1.132 121.448 120.300 0.027 0.000 2.638 98 Y HA 0.462 5.010 4.550 -0.004 0.000 0.275 98 Y C 1.139 177.049 175.900 0.017 0.000 1.122 98 Y CA -1.051 57.063 58.100 0.022 0.000 1.266 98 Y CB -0.080 38.395 38.460 0.026 0.000 1.317 98 Y HN 0.300 nan 8.280 nan 0.000 0.501 99 V N -2.091 117.931 119.914 0.180 0.000 3.096 99 V HA 0.485 4.603 4.120 -0.004 0.000 0.319 99 V C 0.523 176.651 176.094 0.057 0.000 1.103 99 V CA -0.732 61.627 62.300 0.100 0.000 1.016 99 V CB 2.049 33.918 31.823 0.077 0.000 1.090 99 V HN 0.009 nan 8.190 nan 0.000 0.449 100 D N 1.135 121.559 120.400 0.041 0.000 2.249 100 D HA 0.376 5.013 4.640 -0.004 0.000 0.205 100 D C 0.634 176.937 176.300 0.006 0.000 0.962 100 D CA 1.708 55.723 54.000 0.025 0.000 0.860 100 D CB 1.003 41.822 40.800 0.032 0.000 0.955 100 D HN 0.962 nan 8.370 nan 0.000 0.505 101 A N 0.114 122.936 122.820 0.003 0.000 2.604 101 A HA 0.634 4.952 4.320 -0.004 0.000 0.295 101 A C -1.489 176.081 177.584 -0.024 0.000 1.067 101 A CA -0.613 51.419 52.037 -0.009 0.000 0.683 101 A CB 1.281 20.273 19.000 -0.013 0.000 1.281 101 A HN 0.000 nan 8.150 nan 0.000 0.407 102 I N 1.363 121.915 120.570 -0.030 0.000 2.418 102 I HA 0.463 4.631 4.170 -0.004 0.000 0.287 102 I C -0.903 175.141 176.117 -0.121 0.000 1.008 102 I CA -0.962 60.301 61.300 -0.061 0.000 1.104 102 I CB 1.993 39.977 38.000 -0.027 0.000 1.264 102 I HN 0.313 nan 8.210 nan 0.000 0.438 103 V N 7.488 127.278 119.914 -0.207 0.000 2.384 103 V HA 0.551 4.668 4.120 -0.004 0.000 0.287 103 V C -0.071 175.829 176.094 -0.323 0.000 1.020 103 V CA -0.448 61.642 62.300 -0.349 0.000 0.850 103 V CB 1.477 32.909 31.823 -0.652 0.000 0.987 103 V HN 0.772 nan 8.190 nan 0.000 0.436 104 M N 4.184 123.598 119.600 -0.309 0.000 2.386 104 M HA 0.737 5.215 4.480 -0.004 0.000 0.293 104 M C -0.977 175.100 176.300 -0.371 0.000 1.120 104 M CA -0.746 54.371 55.300 -0.305 0.000 0.909 104 M CB 2.450 35.035 32.600 -0.027 0.000 1.661 104 M HN 0.479 nan 8.290 nan 0.000 0.452 105 R N 1.824 122.009 120.500 -0.525 0.000 2.562 105 R HA 0.587 4.925 4.340 -0.004 0.000 0.298 105 R C -1.724 174.601 176.300 0.042 0.000 0.961 105 R CA -0.369 55.531 56.100 -0.334 0.000 0.881 105 R CB 1.237 31.221 30.300 -0.527 0.000 1.159 105 R HN 0.921 nan 8.270 nan 0.000 0.450 106 H N 4.591 123.632 119.070 -0.048 0.000 2.961 106 H HA 0.286 4.840 4.556 -0.004 0.000 0.371 106 H C -2.240 173.078 175.328 -0.017 0.000 1.190 106 H CA -2.039 53.998 56.048 -0.018 0.000 1.138 106 H CB 2.903 32.558 29.762 -0.179 0.000 1.816 106 H HN 0.442 nan 8.280 nan 0.000 0.551 107 P HA -0.026 nan 4.420 nan 0.000 0.229 107 P C -0.295 177.105 177.300 0.166 0.000 1.160 107 P CA 0.703 63.860 63.100 0.096 0.000 0.777 107 P CB 1.041 32.742 31.700 0.000 0.000 0.814 108 Q N 0.356 120.343 119.800 0.313 0.000 2.282 108 Q HA 0.261 4.599 4.340 -0.004 0.000 0.260 108 Q C -0.454 175.553 176.000 0.012 0.000 0.964 108 Q CA -0.749 55.120 55.803 0.110 0.000 0.880 108 Q CB 1.256 30.025 28.738 0.052 0.000 1.286 108 Q HN -0.040 nan 8.270 nan 0.000 0.445 109 E N 0.431 120.640 120.200 0.016 0.000 2.452 109 E HA 0.173 4.521 4.350 -0.004 0.000 0.261 109 E C 0.890 177.456 176.600 -0.058 0.000 0.987 109 E CA 1.515 57.913 56.400 -0.003 0.000 0.926 109 E CB 0.289 30.002 29.700 0.022 0.000 0.934 109 E HN 0.839 nan 8.360 nan 0.000 0.452 110 G N 1.852 110.611 108.800 -0.069 0.000 2.176 110 G HA2 -0.364 3.594 3.960 -0.004 0.000 0.253 110 G HA3 -0.364 3.594 3.960 -0.004 0.000 0.253 110 G C 1.146 175.957 174.900 -0.147 0.000 0.979 110 G CA 0.703 45.746 45.100 -0.095 0.000 0.641 110 G HN 0.691 nan 8.290 nan 0.000 0.530 111 A N 0.438 123.129 122.820 -0.215 0.000 1.908 111 A HA 0.315 4.633 4.320 -0.004 0.000 0.218 111 A C 2.855 180.299 177.584 -0.233 0.000 1.181 111 A CA 2.957 54.781 52.037 -0.355 0.000 0.627 111 A CB -0.920 17.701 19.000 -0.631 0.000 0.818 111 A HN 1.826 nan 8.150 nan 0.000 0.445 112 A N -0.439 122.286 122.820 -0.159 0.000 1.902 112 A HA -0.124 4.194 4.320 -0.004 0.000 0.217 112 A C 2.171 179.671 177.584 -0.139 0.000 1.181 112 A CA 2.069 54.030 52.037 -0.126 0.000 0.623 112 A CB -0.434 18.515 19.000 -0.085 0.000 0.818 112 A HN 0.477 nan 8.150 nan 0.000 0.443 113 R N -0.149 120.276 120.500 -0.124 0.000 2.083 113 R HA -0.089 4.249 4.340 -0.004 0.000 0.237 113 R C 2.007 178.230 176.300 -0.128 0.000 1.137 113 R CA 1.575 57.599 56.100 -0.127 0.000 0.951 113 R CB -0.745 29.496 30.300 -0.098 0.000 0.851 113 R HN 0.417 nan 8.270 nan 0.000 0.434 114 L N 0.207 121.371 121.223 -0.098 0.000 2.079 114 L HA -0.106 4.232 4.340 -0.004 0.000 0.210 114 L C 1.935 178.841 176.870 0.059 0.000 1.081 114 L CA 2.414 57.243 54.840 -0.020 0.000 0.752 114 L CB -1.374 40.660 42.059 -0.040 0.000 0.896 114 L HN 0.380 nan 8.230 nan 0.000 0.433 115 A N -0.318 122.485 122.820 -0.027 0.000 1.902 115 A HA -0.226 4.092 4.320 -0.004 0.000 0.217 115 A C 2.273 179.820 177.584 -0.061 0.000 1.181 115 A CA 2.355 54.393 52.037 0.002 0.000 0.623 115 A CB -1.119 17.843 19.000 -0.064 0.000 0.818 115 A HN 0.642 nan 8.150 nan 0.000 0.443 116 T N -2.045 112.361 114.554 -0.247 0.000 2.897 116 T HA -0.138 4.209 4.350 -0.004 0.000 0.271 116 T C 1.367 175.931 174.700 -0.227 0.000 1.084 116 T CA 1.687 63.521 62.100 -0.442 0.000 1.123 116 T CB -0.384 68.015 68.868 -0.781 0.000 0.865 116 T HN 0.618 nan 8.240 nan 0.000 0.496 117 E N -0.437 119.616 120.200 -0.244 0.000 2.481 117 E HA 0.161 4.509 4.350 -0.004 0.000 0.195 117 E C 0.297 176.478 176.600 -0.699 0.000 1.047 117 E CA 0.421 56.547 56.400 -0.458 0.000 0.867 117 E CB 0.040 29.382 29.700 -0.596 0.000 0.858 117 E HN 0.692 nan 8.360 nan 0.000 0.513 118 F N -1.584 118.327 119.950 -0.065 0.000 2.856 118 F HA 0.082 4.607 4.527 -0.004 0.000 0.338 118 F C 1.660 177.436 175.800 -0.040 0.000 1.100 118 F CA -0.177 57.794 58.000 -0.049 0.000 1.150 118 F CB 0.701 39.668 39.000 -0.056 0.000 1.101 118 F HN -0.088 nan 8.300 nan 0.000 0.548 119 S N -0.652 115.104 115.700 0.093 0.000 2.650 119 S HA 0.416 4.884 4.470 -0.004 0.000 0.219 119 S C 1.605 176.243 174.600 0.062 0.000 0.960 119 S CA 0.357 58.600 58.200 0.072 0.000 0.925 119 S CB -0.768 62.472 63.200 0.068 0.000 0.775 119 S HN 0.553 nan 8.310 nan 0.000 0.525 120 G N 3.777 112.605 108.800 0.046 0.000 2.651 120 G HA2 -0.466 3.492 3.960 -0.004 0.000 0.315 120 G HA3 -0.466 3.492 3.960 -0.004 0.000 0.315 120 G C 0.652 175.572 174.900 0.033 0.000 1.258 120 G CA 0.490 45.608 45.100 0.029 0.000 1.002 120 G HN 0.698 nan 8.290 nan 0.000 0.551 121 N N 0.412 119.119 118.700 0.012 0.000 2.422 121 N HA 0.072 4.810 4.740 -0.004 0.000 0.181 121 N C 0.951 176.444 175.510 -0.028 0.000 1.080 121 N CA 1.044 54.084 53.050 -0.016 0.000 0.893 121 N CB 0.043 38.518 38.487 -0.020 0.000 0.973 121 N HN 0.579 nan 8.380 nan 0.000 0.456 122 V N 4.195 124.117 119.914 0.013 0.000 2.521 122 V HA 0.157 4.275 4.120 -0.004 0.000 0.286 122 V C -1.806 174.331 176.094 0.073 0.000 1.034 122 V CA -1.196 61.114 62.300 0.017 0.000 1.045 122 V CB 0.827 32.666 31.823 0.027 0.000 0.974 122 V HN 0.182 nan 8.190 nan 0.000 0.480 123 P HA 0.219 nan 4.420 nan 0.000 0.274 123 P C -0.895 176.515 177.300 0.184 0.000 1.231 123 P CA -0.129 63.014 63.100 0.072 0.000 0.790 123 P CB 1.335 32.989 31.700 -0.075 0.000 0.951 124 V N 3.876 124.009 119.914 0.364 0.000 2.409 124 V HA 0.302 4.420 4.120 -0.004 0.000 0.291 124 V C 0.346 176.485 176.094 0.076 0.000 1.020 124 V CA -0.604 61.756 62.300 0.099 0.000 0.848 124 V CB 1.329 33.104 31.823 -0.081 0.000 0.990 124 V HN 0.357 nan 8.190 nan 0.000 0.430 125 L N 4.112 125.340 121.223 0.009 0.000 2.280 125 L HA 0.490 4.828 4.340 -0.004 0.000 0.287 125 L C 0.159 177.024 176.870 -0.009 0.000 1.023 125 L CA -0.536 54.323 54.840 0.031 0.000 0.819 125 L CB 1.321 43.403 42.059 0.038 0.000 1.212 125 L HN 0.575 nan 8.230 nan 0.000 0.420 126 N N 2.744 121.468 118.700 0.041 0.000 2.406 126 N HA 0.142 4.880 4.740 -0.004 0.000 0.265 126 N C 0.521 176.086 175.510 0.092 0.000 1.203 126 N CA 0.028 53.092 53.050 0.024 0.000 0.945 126 N CB 1.562 40.069 38.487 0.034 0.000 1.165 126 N HN 0.703 nan 8.380 nan 0.000 0.485 127 A N 2.587 125.401 122.820 -0.009 0.000 2.302 127 A HA 0.479 4.797 4.320 -0.004 0.000 0.219 127 A C 0.737 178.265 177.584 -0.094 0.000 1.243 127 A CA 0.309 52.396 52.037 0.083 0.000 0.856 127 A CB -0.758 18.169 19.000 -0.123 0.000 0.893 127 A HN 0.894 nan 8.150 nan 0.000 0.491 128 G N 0.795 109.510 108.800 -0.142 0.000 2.873 128 G HA2 0.313 4.271 3.960 -0.004 0.000 0.507 128 G HA3 0.313 4.271 3.960 -0.004 0.000 0.507 128 G C -1.460 173.376 174.900 -0.106 0.000 1.440 128 G CA -0.259 44.682 45.100 -0.265 0.000 1.016 128 G HN 0.503 nan 8.290 nan 0.000 0.615 129 D N 2.011 122.383 120.400 -0.047 0.000 2.420 129 D HA 0.571 5.209 4.640 -0.004 0.000 0.255 129 D C 1.169 177.487 176.300 0.030 0.000 1.185 129 D CA 0.510 54.508 54.000 -0.004 0.000 0.904 129 D CB 0.748 41.533 40.800 -0.025 0.000 1.102 129 D HN 1.842 nan 8.370 nan 0.000 0.534 130 G N 3.161 111.991 108.800 0.050 0.000 2.611 130 G HA2 -0.361 3.597 3.960 -0.004 0.000 0.301 130 G HA3 -0.361 3.597 3.960 -0.004 0.000 0.301 130 G C 0.771 175.724 174.900 0.088 0.000 1.233 130 G CA 0.962 46.105 45.100 0.072 0.000 0.993 130 G HN 1.175 nan 8.290 nan 0.000 0.553 131 S N 0.670 116.458 115.700 0.146 0.000 2.572 131 S HA 0.266 4.734 4.470 -0.004 0.000 0.228 131 S C 1.196 175.962 174.600 0.276 0.000 0.963 131 S CA 0.962 59.289 58.200 0.212 0.000 0.939 131 S CB 0.376 63.795 63.200 0.364 0.000 0.804 131 S HN 0.834 nan 8.310 nan 0.000 0.480 132 N N 1.774 120.594 118.700 0.201 0.000 2.227 132 N HA 0.085 4.822 4.740 -0.004 0.000 0.203 132 N C 0.406 176.066 175.510 0.250 0.000 1.037 132 N CA 0.921 54.105 53.050 0.223 0.000 1.005 132 N CB -0.033 38.510 38.487 0.093 0.000 1.214 132 N HN 0.243 nan 8.380 nan 0.000 0.527 133 Q N -0.709 119.181 119.800 0.150 0.000 2.240 133 Q HA 0.227 4.565 4.340 -0.004 0.000 0.260 133 Q C -0.799 175.313 176.000 0.187 0.000 1.018 133 Q CA -0.264 55.638 55.803 0.165 0.000 0.898 133 Q CB 1.336 30.145 28.738 0.118 0.000 1.301 133 Q HN 0.697 nan 8.270 nan 0.000 0.469 134 H N 0.312 119.444 119.070 0.103 0.000 3.212 134 H HA 0.093 4.647 4.556 -0.003 0.000 0.214 134 H C -1.847 173.551 175.328 0.117 0.000 1.287 134 H CA -1.202 54.912 56.048 0.110 0.000 1.391 134 H CB 0.897 30.726 29.762 0.110 0.000 2.270 134 H HN 0.330 nan 8.280 nan 0.000 0.582 135 P HA -0.241 nan 4.420 nan 0.000 0.215 135 P C 1.681 179.056 177.300 0.126 0.000 1.163 135 P CA 2.424 65.623 63.100 0.165 0.000 0.894 135 P CB -0.046 31.747 31.700 0.154 0.000 0.791 136 T N -2.825 111.827 114.554 0.162 0.000 2.962 136 T HA 0.035 4.382 4.350 -0.004 0.000 0.270 136 T C 1.980 176.652 174.700 -0.045 0.000 1.088 136 T CA 1.205 63.350 62.100 0.074 0.000 1.127 136 T CB -0.889 68.038 68.868 0.098 0.000 0.883 136 T HN 0.084 nan 8.240 nan 0.000 0.493 137 A N 1.529 124.237 122.820 -0.187 0.000 1.872 137 A HA 0.051 4.369 4.320 -0.004 0.000 0.214 137 A C 2.651 180.196 177.584 -0.065 0.000 1.187 137 A CA 1.858 53.723 52.037 -0.287 0.000 0.614 137 A CB -1.393 17.124 19.000 -0.806 0.000 0.826 137 A HN 0.516 nan 8.150 nan 0.000 0.442 138 T N 0.681 115.220 114.554 -0.025 0.000 2.720 138 T HA -0.128 4.220 4.350 -0.004 0.000 0.268 138 T C 1.780 176.528 174.700 0.081 0.000 1.037 138 T CA 1.545 63.672 62.100 0.044 0.000 1.144 138 T CB -0.439 68.467 68.868 0.063 0.000 0.864 138 T HN 0.346 nan 8.240 nan 0.000 0.444 139 L N 0.725 121.994 121.223 0.076 0.000 2.127 139 L HA -0.106 4.231 4.340 -0.004 0.000 0.211 139 L C 2.316 179.262 176.870 0.127 0.000 1.089 139 L CA 1.043 55.945 54.840 0.102 0.000 0.757 139 L CB -0.536 41.567 42.059 0.074 0.000 0.899 139 L HN 0.363 nan 8.230 nan 0.000 0.434 140 L N -3.959 117.319 121.223 0.092 0.000 2.270 140 L HA 0.064 4.402 4.340 -0.004 0.000 0.210 140 L C 1.779 178.785 176.870 0.227 0.000 1.104 140 L CA 1.226 56.151 54.840 0.143 0.000 0.804 140 L CB -0.708 41.384 42.059 0.055 0.000 0.937 140 L HN -0.010 nan 8.230 nan 0.000 0.450 141 D N 0.947 121.456 120.400 0.182 0.000 2.097 141 D HA -0.110 4.528 4.640 -0.004 0.000 0.197 141 D C 2.356 178.763 176.300 0.178 0.000 0.984 141 D CA 1.630 55.756 54.000 0.209 0.000 0.826 141 D CB -0.175 40.734 40.800 0.181 0.000 0.973 141 D HN 0.391 nan 8.370 nan 0.000 0.460 142 L N 0.025 121.336 121.223 0.146 0.000 2.012 142 L HA -0.186 4.152 4.340 -0.004 0.000 0.210 142 L C 2.476 179.419 176.870 0.122 0.000 1.073 142 L CA 0.916 55.815 54.840 0.098 0.000 0.748 142 L CB -0.465 41.661 42.059 0.112 0.000 0.891 142 L HN -0.036 nan 8.230 nan 0.000 0.431 143 F N 0.980 120.970 119.950 0.067 0.000 2.065 143 F HA -0.305 4.220 4.527 -0.003 0.000 0.298 143 F C 2.571 178.430 175.800 0.098 0.000 1.112 143 F CA 2.362 60.410 58.000 0.081 0.000 1.212 143 F CB -0.555 38.513 39.000 0.113 0.000 0.975 143 F HN -0.035 nan 8.300 nan 0.000 0.476 144 T N 1.369 116.084 114.554 0.268 0.000 2.788 144 T HA -0.189 4.159 4.350 -0.004 0.000 0.268 144 T C 2.147 176.890 174.700 0.072 0.000 1.044 144 T CA 1.846 64.082 62.100 0.225 0.000 1.139 144 T CB -0.491 68.594 68.868 0.363 0.000 0.867 144 T HN 0.279 nan 8.240 nan 0.000 0.454 145 I N 0.912 121.511 120.570 0.049 0.000 2.179 145 I HA -0.228 3.940 4.170 -0.004 0.000 0.242 145 I C 2.876 178.925 176.117 -0.114 0.000 1.088 145 I CA 1.474 62.758 61.300 -0.025 0.000 1.357 145 I CB -0.414 37.574 38.000 -0.020 0.000 1.051 145 I HN 0.306 nan 8.210 nan 0.000 0.409 146 Q N 1.024 120.735 119.800 -0.149 0.000 2.119 146 Q HA -0.274 4.064 4.340 -0.004 0.000 0.201 146 Q C 2.147 178.014 176.000 -0.221 0.000 0.972 146 Q CA 1.684 57.370 55.803 -0.195 0.000 0.847 146 Q CB -0.092 28.521 28.738 -0.208 0.000 0.903 146 Q HN 0.475 nan 8.270 nan 0.000 0.433 147 E N -0.466 119.569 120.200 -0.274 0.000 2.153 147 E HA -0.173 4.174 4.350 -0.004 0.000 0.194 147 E C 1.538 178.021 176.600 -0.196 0.000 0.988 147 E CA 1.724 57.969 56.400 -0.258 0.000 0.811 147 E CB 0.106 29.650 29.700 -0.259 0.000 0.746 147 E HN 0.590 nan 8.360 nan 0.000 0.466 148 T N -2.538 111.881 114.554 -0.225 0.000 3.037 148 T HA 0.083 4.431 4.350 -0.004 0.000 0.252 148 T C 1.568 176.122 174.700 -0.243 0.000 1.073 148 T CA -0.083 61.823 62.100 -0.323 0.000 1.091 148 T CB 0.394 68.947 68.868 -0.524 0.000 0.935 148 T HN -0.019 nan 8.240 nan 0.000 0.488 149 Q N 0.394 120.084 119.800 -0.184 0.000 2.317 149 Q HA 0.360 4.698 4.340 -0.004 0.000 0.220 149 Q C 1.882 177.805 176.000 -0.127 0.000 0.873 149 Q CA 0.794 56.510 55.803 -0.145 0.000 0.936 149 Q CB 0.662 29.326 28.738 -0.124 0.000 1.105 149 Q HN 0.698 nan 8.270 nan 0.000 0.520 150 G N 2.368 111.085 108.800 -0.137 0.000 2.253 150 G HA2 -0.332 3.625 3.960 -0.004 0.000 0.251 150 G HA3 -0.332 3.625 3.960 -0.004 0.000 0.251 150 G C 0.380 175.211 174.900 -0.115 0.000 0.998 150 G CA 0.683 45.712 45.100 -0.117 0.000 0.621 150 G HN 0.443 nan 8.290 nan 0.000 0.524 151 R N -1.624 118.798 120.500 -0.130 0.000 2.781 151 R HA 0.821 5.159 4.340 -0.004 0.000 0.268 151 R C 0.063 176.241 176.300 -0.203 0.000 1.047 151 R CA -0.887 55.127 56.100 -0.143 0.000 0.925 151 R CB 0.317 30.553 30.300 -0.108 0.000 1.246 151 R HN 0.207 nan 8.270 nan 0.000 0.456 152 L N -0.608 120.443 121.223 -0.286 0.000 3.086 152 L HA 0.381 4.719 4.340 -0.004 0.000 0.274 152 L C -0.619 176.028 176.870 -0.370 0.000 1.184 152 L CA -0.229 54.339 54.840 -0.453 0.000 1.002 152 L CB 0.721 42.227 42.059 -0.921 0.000 1.383 152 L HN 0.553 nan 8.230 nan 0.000 0.582 153 D N 1.201 121.487 120.400 -0.190 0.000 2.163 153 D HA 0.207 4.845 4.640 -0.004 0.000 0.248 153 D C -0.180 176.068 176.300 -0.087 0.000 1.035 153 D CA -0.303 53.660 54.000 -0.062 0.000 0.872 153 D CB 1.246 42.053 40.800 0.012 0.000 1.183 153 D HN -0.029 nan 8.370 nan 0.000 0.445 154 N N 1.388 120.032 118.700 -0.094 0.000 2.641 154 N HA -0.185 4.553 4.740 -0.004 0.000 0.267 154 N C -1.024 174.392 175.510 -0.156 0.000 1.087 154 N CA 0.639 53.611 53.050 -0.130 0.000 0.731 154 N CB -0.864 37.578 38.487 -0.074 0.000 0.886 154 N HN 0.444 nan 8.380 nan 0.000 0.547 155 L N 0.679 121.765 121.223 -0.228 0.000 2.354 155 L HA 0.391 4.729 4.340 -0.004 0.000 0.269 155 L C 0.411 177.103 176.870 -0.296 0.000 1.005 155 L CA -0.778 53.950 54.840 -0.186 0.000 0.819 155 L CB 1.898 43.865 42.059 -0.154 0.000 1.311 155 L HN 0.173 nan 8.230 nan 0.000 0.423 156 H N 2.484 121.519 119.070 -0.059 0.000 2.741 156 H HA 0.332 4.886 4.556 -0.003 0.000 0.282 156 H C -0.949 174.399 175.328 0.034 0.000 1.122 156 H CA -0.252 55.829 56.048 0.055 0.000 1.293 156 H CB 1.412 31.210 29.762 0.061 0.000 1.415 156 H HN 0.139 nan 8.280 nan 0.000 0.472 157 V N 2.810 122.788 119.914 0.106 0.000 2.398 157 V HA 0.482 4.600 4.120 -0.004 0.000 0.286 157 V C 0.282 176.577 176.094 0.336 0.000 1.026 157 V CA -0.844 61.550 62.300 0.158 0.000 0.868 157 V CB 1.433 33.321 31.823 0.107 0.000 0.982 157 V HN 0.806 nan 8.190 nan 0.000 0.443 158 A N 6.449 129.403 122.820 0.224 0.000 2.303 158 A HA 0.891 5.209 4.320 -0.004 0.000 0.320 158 A C -0.527 177.209 177.584 0.254 0.000 1.192 158 A CA -0.561 51.599 52.037 0.205 0.000 0.821 158 A CB 0.880 19.875 19.000 -0.009 0.000 1.188 158 A HN 0.825 nan 8.150 nan 0.000 0.492 159 M N 3.428 123.225 119.600 0.328 0.000 2.078 159 M HA 0.395 4.873 4.480 -0.004 0.000 0.320 159 M C -1.069 175.362 176.300 0.218 0.000 0.969 159 M CA -0.442 55.053 55.300 0.325 0.000 0.929 159 M CB 1.759 34.577 32.600 0.363 0.000 1.504 159 M HN 0.405 nan 8.290 nan 0.000 0.419 160 V N 2.296 122.282 119.914 0.120 0.000 2.667 160 V HA 1.006 5.124 4.120 -0.004 0.000 0.308 160 V C 0.545 176.682 176.094 0.072 0.000 1.048 160 V CA -0.145 62.172 62.300 0.030 0.000 0.928 160 V CB 1.310 33.108 31.823 -0.042 0.000 1.004 160 V HN 1.102 nan 8.190 nan 0.000 0.444 161 G N 3.043 111.927 108.800 0.140 0.000 2.301 161 G HA2 -0.086 3.872 3.960 -0.004 0.000 0.194 161 G HA3 -0.086 3.872 3.960 -0.004 0.000 0.194 161 G C -0.986 174.006 174.900 0.154 0.000 1.266 161 G CA -0.057 45.145 45.100 0.170 0.000 1.210 161 G HN 0.770 nan 8.290 nan 0.000 0.524 162 D N 1.632 122.102 120.400 0.116 0.000 2.441 162 D HA 0.484 5.122 4.640 -0.004 0.000 0.221 162 D C 1.678 178.010 176.300 0.053 0.000 1.156 162 D CA -0.326 53.741 54.000 0.113 0.000 0.896 162 D CB 0.278 41.172 40.800 0.157 0.000 1.028 162 D HN 0.394 nan 8.370 nan 0.000 0.509 163 L N 3.166 124.392 121.223 0.005 0.000 2.375 163 L HA 0.077 4.415 4.340 -0.004 0.000 0.215 163 L C 2.366 179.216 176.870 -0.034 0.000 1.108 163 L CA 0.139 54.941 54.840 -0.063 0.000 0.830 163 L CB -0.095 41.863 42.059 -0.169 0.000 0.959 163 L HN 0.304 nan 8.230 nan 0.000 0.457 164 K N 0.482 120.829 120.400 -0.087 0.000 2.057 164 K HA -0.169 4.149 4.320 -0.004 0.000 0.206 164 K C 1.625 178.120 176.600 -0.175 0.000 1.050 164 K CA 1.653 57.815 56.287 -0.207 0.000 0.935 164 K CB 0.014 32.243 32.500 -0.451 0.000 0.715 164 K HN 0.193 nan 8.250 nan 0.000 0.439 165 Y N -0.198 120.144 120.300 0.070 0.000 2.442 165 Y HA 0.283 4.831 4.550 -0.004 0.000 0.250 165 Y C 0.994 176.819 175.900 -0.125 0.000 1.113 165 Y CA -0.089 58.031 58.100 0.034 0.000 1.273 165 Y CB 0.470 38.956 38.460 0.044 0.000 1.138 165 Y HN 0.025 nan 8.280 nan 0.000 0.522 166 G N 1.993 110.730 108.800 -0.105 0.000 2.469 166 G HA2 0.089 4.047 3.960 -0.004 0.000 0.293 166 G HA3 0.089 4.047 3.960 -0.004 0.000 0.293 166 G C 1.021 175.591 174.900 -0.550 0.000 0.982 166 G CA -0.467 44.519 45.100 -0.190 0.000 1.401 166 G HN 0.506 nan 8.290 nan 0.000 0.453 167 R N 1.321 121.653 120.500 -0.280 0.000 2.152 167 R HA -0.136 4.202 4.340 -0.004 0.000 0.232 167 R C 2.132 178.437 176.300 0.007 0.000 1.117 167 R CA 1.713 57.713 56.100 -0.168 0.000 0.981 167 R CB -0.902 29.428 30.300 0.051 0.000 0.870 167 R HN 0.503 nan 8.270 nan 0.000 0.451 168 T N 0.353 114.957 114.554 0.083 0.000 2.737 168 T HA -0.111 4.237 4.350 -0.004 0.000 0.265 168 T C 2.205 176.949 174.700 0.074 0.000 1.038 168 T CA 1.425 63.619 62.100 0.157 0.000 1.144 168 T CB -0.750 68.269 68.868 0.251 0.000 0.866 168 T HN 0.233 nan 8.240 nan 0.000 0.434 169 V N -0.065 119.866 119.914 0.028 0.000 2.626 169 V HA -0.128 3.990 4.120 -0.004 0.000 0.252 169 V C 2.357 178.457 176.094 0.010 0.000 1.067 169 V CA 1.631 63.917 62.300 -0.023 0.000 1.081 169 V CB -1.557 30.260 31.823 -0.011 0.000 0.686 169 V HN 0.631 nan 8.190 nan 0.000 0.468 170 H N 0.871 119.921 119.070 -0.034 0.000 2.293 170 H HA -0.100 4.454 4.556 -0.004 0.000 0.300 170 H C 2.721 178.047 175.328 -0.004 0.000 1.082 170 H CA 1.521 57.547 56.048 -0.036 0.000 1.308 170 H CB -0.063 29.728 29.762 0.049 0.000 1.375 170 H HN 0.465 nan 8.280 nan 0.000 0.495 171 S N 0.797 116.600 115.700 0.173 0.000 2.348 171 S HA -0.141 4.327 4.470 -0.004 0.000 0.221 171 S C 2.159 176.800 174.600 0.067 0.000 1.033 171 S CA 1.011 59.283 58.200 0.120 0.000 1.010 171 S CB -0.357 62.923 63.200 0.134 0.000 0.891 171 S HN 0.160 nan 8.310 nan 0.000 0.442 172 L N 1.843 123.077 121.223 0.017 0.000 2.012 172 L HA -0.119 4.219 4.340 -0.004 0.000 0.210 172 L C 2.257 179.127 176.870 0.001 0.000 1.073 172 L CA 1.962 56.784 54.840 -0.030 0.000 0.748 172 L CB -1.440 40.491 42.059 -0.213 0.000 0.891 172 L HN 0.238 nan 8.230 nan 0.000 0.431 173 T N -0.864 113.649 114.554 -0.069 0.000 2.833 173 T HA -0.207 4.141 4.350 -0.004 0.000 0.269 173 T C 1.819 176.478 174.700 -0.068 0.000 1.054 173 T CA 1.660 63.650 62.100 -0.183 0.000 1.135 173 T CB -0.148 68.519 68.868 -0.334 0.000 0.869 173 T HN 0.499 nan 8.240 nan 0.000 0.466 174 Q N 0.135 119.934 119.800 -0.001 0.000 2.187 174 Q HA 0.125 4.462 4.340 -0.004 0.000 0.199 174 Q C 2.689 178.748 176.000 0.100 0.000 0.957 174 Q CA 1.019 56.847 55.803 0.042 0.000 0.857 174 Q CB -0.184 28.584 28.738 0.049 0.000 0.929 174 Q HN 0.545 nan 8.270 nan 0.000 0.453 175 A N 1.036 123.935 122.820 0.132 0.000 1.841 175 A HA -0.140 4.177 4.320 -0.004 0.000 0.214 175 A C 1.996 179.779 177.584 0.331 0.000 1.195 175 A CA 1.029 53.185 52.037 0.199 0.000 0.611 175 A CB -0.751 18.368 19.000 0.198 0.000 0.835 175 A HN 0.292 nan 8.150 nan 0.000 0.443 176 L N -0.552 120.887 121.223 0.361 0.000 2.265 176 L HA -0.156 4.182 4.340 -0.004 0.000 0.215 176 L C 2.710 179.851 176.870 0.452 0.000 1.117 176 L CA 0.725 55.840 54.840 0.458 0.000 0.782 176 L CB -0.404 41.932 42.059 0.461 0.000 0.914 176 L HN 0.451 nan 8.230 nan 0.000 0.441 177 A N -0.342 122.701 122.820 0.371 0.000 2.206 177 A HA -0.074 4.243 4.320 -0.004 0.000 0.211 177 A C 2.100 179.770 177.584 0.143 0.000 1.158 177 A CA 0.714 52.920 52.037 0.283 0.000 0.761 177 A CB -0.180 18.939 19.000 0.200 0.000 0.801 177 A HN 0.321 nan 8.150 nan 0.000 0.473 178 K N -1.388 119.062 120.400 0.084 0.000 2.400 178 K HA 0.209 4.527 4.320 -0.004 0.000 0.194 178 K C -0.614 175.805 176.600 -0.302 0.000 1.033 178 K CA 0.080 56.281 56.287 -0.143 0.000 1.021 178 K CB 0.150 32.487 32.500 -0.272 0.000 0.808 178 K HN 0.464 nan 8.250 nan 0.000 0.505 179 F N 1.045 121.022 119.950 0.044 0.000 2.461 179 F HA 0.219 4.743 4.527 -0.004 0.000 0.332 179 F C 0.670 176.470 175.800 0.001 0.000 1.073 179 F CA -1.008 57.003 58.000 0.017 0.000 1.017 179 F CB 0.774 39.778 39.000 0.007 0.000 1.301 179 F HN -0.165 nan 8.300 nan 0.000 0.492 180 D N -0.415 120.097 120.400 0.187 0.000 2.217 180 D HA 0.354 4.992 4.640 -0.004 0.000 0.248 180 D C 0.695 177.005 176.300 0.016 0.000 1.008 180 D CA 0.202 54.247 54.000 0.074 0.000 0.914 180 D CB 1.583 42.413 40.800 0.049 0.000 1.182 180 D HN 0.786 nan 8.370 nan 0.000 0.451 181 G N 1.534 110.319 108.800 -0.025 0.000 2.203 181 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.263 181 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.263 181 G C 0.073 174.864 174.900 -0.181 0.000 1.012 181 G CA -0.136 44.913 45.100 -0.085 0.000 0.749 181 G HN 0.477 nan 8.290 nan 0.000 0.512 182 N N -0.092 118.480 118.700 -0.213 0.000 2.488 182 N HA 0.466 5.203 4.740 -0.004 0.000 0.274 182 N C 0.263 175.435 175.510 -0.564 0.000 1.111 182 N CA -0.251 52.547 53.050 -0.420 0.000 0.974 182 N CB 1.313 39.509 38.487 -0.486 0.000 1.089 182 N HN 0.352 nan 8.380 nan 0.000 0.465 183 R N 2.357 122.473 120.500 -0.641 0.000 2.265 183 R HA 0.380 4.718 4.340 -0.004 0.000 0.328 183 R C -1.397 174.567 176.300 -0.560 0.000 0.969 183 R CA -0.359 55.403 56.100 -0.563 0.000 0.832 183 R CB -0.140 29.817 30.300 -0.571 0.000 1.139 183 R HN 0.268 nan 8.270 nan 0.000 0.457 184 F N 4.457 124.209 119.950 -0.329 0.000 2.425 184 F HA 0.426 4.952 4.527 -0.003 0.000 0.331 184 F C -0.529 174.880 175.800 -0.652 0.000 1.085 184 F CA -0.308 57.470 58.000 -0.370 0.000 1.028 184 F CB 1.215 39.945 39.000 -0.450 0.000 1.177 184 F HN 0.397 nan 8.300 nan 0.000 0.487 185 Y N 2.604 122.810 120.300 -0.156 0.000 2.322 185 Y HA 0.441 4.989 4.550 -0.004 0.000 0.324 185 Y C -1.198 174.676 175.900 -0.043 0.000 1.027 185 Y CA -1.312 56.704 58.100 -0.140 0.000 1.179 185 Y CB 0.723 39.063 38.460 -0.199 0.000 1.136 185 Y HN 0.262 nan 8.280 nan 0.000 0.449 186 F N 4.340 124.496 119.950 0.342 0.000 2.391 186 F HA 0.512 5.037 4.527 -0.003 0.000 0.359 186 F C 0.097 175.986 175.800 0.149 0.000 1.122 186 F CA -1.701 56.416 58.000 0.195 0.000 1.120 186 F CB 0.736 39.817 39.000 0.136 0.000 1.142 186 F HN 0.312 nan 8.300 nan 0.000 0.483 187 I N 3.912 124.608 120.570 0.209 0.000 2.503 187 I HA 0.614 4.782 4.170 -0.004 0.000 0.277 187 I C -0.240 175.804 176.117 -0.122 0.000 1.078 187 I CA -0.292 60.966 61.300 -0.071 0.000 1.184 187 I CB 0.482 38.274 38.000 -0.346 0.000 1.353 187 I HN 0.656 nan 8.210 nan 0.000 0.490 188 A N 7.372 130.256 122.820 0.106 0.000 2.556 188 A HA 0.920 5.237 4.320 -0.004 0.000 0.294 188 A C -2.770 175.023 177.584 0.348 0.000 1.091 188 A CA -1.391 50.804 52.037 0.263 0.000 0.704 188 A CB 1.613 20.700 19.000 0.144 0.000 1.300 188 A HN 0.328 nan 8.150 nan 0.000 0.406 189 P HA 0.157 nan 4.420 nan 0.000 0.272 189 P C -0.363 177.027 177.300 0.149 0.000 1.230 189 P CA 0.171 63.407 63.100 0.227 0.000 0.788 189 P CB 0.710 32.492 31.700 0.136 0.000 0.949 190 D N 1.394 121.863 120.400 0.116 0.000 2.116 190 D HA -0.174 4.463 4.640 -0.004 0.000 0.193 190 D C 2.067 178.399 176.300 0.053 0.000 0.998 190 D CA 2.367 56.416 54.000 0.081 0.000 0.836 190 D CB -0.525 40.317 40.800 0.069 0.000 0.951 190 D HN 0.459 nan 8.370 nan 0.000 0.449 191 A N -0.221 122.633 122.820 0.056 0.000 2.067 191 A HA -0.005 4.312 4.320 -0.004 0.000 0.219 191 A C 1.541 179.140 177.584 0.025 0.000 1.158 191 A CA 0.760 52.824 52.037 0.044 0.000 0.661 191 A CB -0.236 18.803 19.000 0.066 0.000 0.801 191 A HN 0.255 nan 8.150 nan 0.000 0.452 192 L N -0.204 121.043 121.223 0.041 0.000 3.062 192 L HA 0.364 4.702 4.340 -0.004 0.000 0.255 192 L C 0.800 177.652 176.870 -0.029 0.000 1.274 192 L CA -0.494 54.351 54.840 0.008 0.000 1.047 192 L CB -0.040 42.076 42.059 0.095 0.000 1.402 192 L HN 0.307 nan 8.230 nan 0.000 0.550 193 A N 0.534 123.328 122.820 -0.044 0.000 2.406 193 A HA 0.296 4.614 4.320 -0.004 0.000 0.243 193 A C 0.223 177.692 177.584 -0.192 0.000 1.082 193 A CA -0.390 51.602 52.037 -0.075 0.000 0.786 193 A CB 0.268 19.244 19.000 -0.039 0.000 1.029 193 A HN 0.313 nan 8.150 nan 0.000 0.495 194 M N 1.948 121.367 119.600 -0.302 0.000 2.251 194 M HA 0.228 4.706 4.480 -0.004 0.000 0.343 194 M C -2.187 173.832 176.300 -0.469 0.000 1.245 194 M CA -1.110 53.898 55.300 -0.487 0.000 1.061 194 M CB -0.264 31.809 32.600 -0.877 0.000 1.723 194 M HN 0.355 nan 8.290 nan 0.000 0.449 195 P HA 0.017 nan 4.420 nan 0.000 0.269 195 P C 0.060 176.988 177.300 -0.619 0.000 1.215 195 P CA -0.258 62.472 63.100 -0.616 0.000 0.780 195 P CB 0.488 31.610 31.700 -0.964 0.000 0.898 196 Q N 1.088 120.654 119.800 -0.391 0.000 2.030 196 Q HA -0.200 4.138 4.340 -0.004 0.000 0.204 196 Q C 2.088 177.934 176.000 -0.257 0.000 0.986 196 Q CA 2.090 57.740 55.803 -0.255 0.000 0.843 196 Q CB -0.993 27.686 28.738 -0.097 0.000 0.904 196 Q HN 0.677 nan 8.270 nan 0.000 0.420 197 Y N -0.475 119.727 120.300 -0.162 0.000 2.228 197 Y HA -0.206 4.342 4.550 -0.004 0.000 0.285 197 Y C 1.932 177.726 175.900 -0.176 0.000 1.178 197 Y CA 1.068 59.080 58.100 -0.147 0.000 1.202 197 Y CB -1.040 37.335 38.460 -0.141 0.000 0.974 197 Y HN 0.009 nan 8.280 nan 0.000 0.527 198 I N 0.134 120.377 120.570 -0.544 0.000 2.286 198 I HA -0.215 3.953 4.170 -0.004 0.000 0.245 198 I C 2.430 178.327 176.117 -0.367 0.000 1.104 198 I CA 1.022 62.073 61.300 -0.415 0.000 1.397 198 I CB -0.356 37.267 38.000 -0.628 0.000 1.072 198 I HN 0.241 nan 8.210 nan 0.000 0.417 199 L N 0.321 121.261 121.223 -0.471 0.000 2.046 199 L HA -0.225 4.113 4.340 -0.004 0.000 0.208 199 L C 2.163 178.924 176.870 -0.181 0.000 1.077 199 L CA 1.211 55.732 54.840 -0.531 0.000 0.747 199 L CB -0.765 40.914 42.059 -0.632 0.000 0.896 199 L HN 0.254 nan 8.230 nan 0.000 0.432 200 D N -0.102 120.246 120.400 -0.087 0.000 2.092 200 D HA -0.244 4.393 4.640 -0.004 0.000 0.193 200 D C 2.136 178.451 176.300 0.025 0.000 0.994 200 D CA 1.219 55.228 54.000 0.015 0.000 0.828 200 D CB -0.291 40.522 40.800 0.021 0.000 0.963 200 D HN 0.168 nan 8.370 nan 0.000 0.450 201 M N 0.504 120.103 119.600 -0.002 0.000 2.144 201 M HA -0.178 4.300 4.480 -0.004 0.000 0.260 201 M C 1.890 178.208 176.300 0.030 0.000 1.067 201 M CA 1.289 56.597 55.300 0.014 0.000 1.095 201 M CB -0.441 32.163 32.600 0.006 0.000 1.365 201 M HN 0.045 nan 8.290 nan 0.000 0.406 202 L N -0.259 120.970 121.223 0.009 0.000 2.044 202 L HA -0.222 4.116 4.340 -0.004 0.000 0.205 202 L C 2.220 179.203 176.870 0.187 0.000 1.075 202 L CA 1.209 56.100 54.840 0.085 0.000 0.747 202 L CB -0.955 41.096 42.059 -0.013 0.000 0.903 202 L HN 0.249 nan 8.230 nan 0.000 0.435 203 D N 0.230 120.760 120.400 0.217 0.000 2.087 203 D HA -0.213 4.425 4.640 -0.004 0.000 0.192 203 D C 1.974 178.349 176.300 0.126 0.000 0.993 203 D CA 1.280 55.413 54.000 0.221 0.000 0.828 203 D CB -0.169 40.759 40.800 0.214 0.000 0.968 203 D HN 0.270 nan 8.370 nan 0.000 0.448 204 E N 0.704 120.959 120.200 0.092 0.000 2.068 204 E HA -0.208 4.140 4.350 -0.004 0.000 0.207 204 E C 1.597 178.232 176.600 0.059 0.000 1.032 204 E CA 1.522 57.959 56.400 0.062 0.000 0.839 204 E CB -0.001 29.727 29.700 0.047 0.000 0.758 204 E HN 0.221 nan 8.360 nan 0.000 0.457 205 K N -0.619 119.821 120.400 0.067 0.000 2.611 205 K HA 0.057 4.375 4.320 -0.004 0.000 0.193 205 K C 0.845 177.487 176.600 0.070 0.000 1.026 205 K CA 0.456 56.780 56.287 0.061 0.000 1.063 205 K CB 0.200 32.739 32.500 0.065 0.000 0.839 205 K HN 0.333 nan 8.250 nan 0.000 0.505 206 G N 2.230 111.078 108.800 0.079 0.000 2.233 206 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.270 206 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.270 206 G C 0.198 175.149 174.900 0.085 0.000 1.011 206 G CA 0.126 45.269 45.100 0.071 0.000 0.762 206 G HN 0.329 nan 8.290 nan 0.000 0.511 207 I N 0.707 121.360 120.570 0.138 0.000 2.638 207 I HA 0.460 4.628 4.170 -0.004 0.000 0.286 207 I C 1.010 177.247 176.117 0.200 0.000 1.088 207 I CA -0.073 61.324 61.300 0.162 0.000 1.397 207 I CB 1.258 39.406 38.000 0.246 0.000 1.414 207 I HN 0.259 nan 8.210 nan 0.000 0.566 208 A N 7.802 130.683 122.820 0.101 0.000 2.301 208 A HA 0.603 4.921 4.320 -0.004 0.000 0.298 208 A C -0.795 176.836 177.584 0.078 0.000 1.185 208 A CA -0.425 51.623 52.037 0.018 0.000 0.830 208 A CB 0.389 19.334 19.000 -0.092 0.000 1.112 208 A HN 0.820 nan 8.150 nan 0.000 0.508 209 W N 1.100 122.325 121.300 -0.124 0.000 3.083 209 W HA 0.732 5.390 4.660 -0.003 0.000 0.333 209 W C -0.973 175.437 176.519 -0.181 0.000 1.217 209 W CA -0.576 56.632 57.345 -0.229 0.000 1.170 209 W CB 0.983 30.327 29.460 -0.193 0.000 1.437 209 W HN 1.114 nan 8.180 nan 0.000 0.557 210 S N 1.313 117.013 115.700 -0.000 0.000 2.533 210 S HA 0.665 5.133 4.470 -0.004 0.000 0.271 210 S C -1.171 173.589 174.600 0.267 0.000 1.143 210 S CA -0.984 57.211 58.200 -0.008 0.000 0.891 210 S CB 1.739 64.918 63.200 -0.035 0.000 1.105 210 S HN 0.528 nan 8.310 nan 0.000 0.468 211 L N 3.258 124.583 121.223 0.170 0.000 2.375 211 L HA 0.578 4.916 4.340 -0.004 0.000 0.271 211 L C 0.065 176.917 176.870 -0.030 0.000 1.107 211 L CA -0.506 54.481 54.840 0.246 0.000 0.806 211 L CB 0.541 42.736 42.059 0.228 0.000 1.146 211 L HN 0.714 nan 8.230 nan 0.000 0.447 212 H N 0.855 120.005 119.070 0.135 0.000 2.865 212 H HA 0.166 4.720 4.556 -0.004 0.000 0.362 212 H C -0.115 175.245 175.328 0.054 0.000 1.114 212 H CA -0.588 55.513 56.048 0.088 0.000 1.208 212 H CB 2.297 32.108 29.762 0.082 0.000 1.727 212 H HN 0.557 nan 8.280 nan 0.000 0.534 213 S N 1.360 117.161 115.700 0.168 0.000 2.489 213 S HA -0.027 4.441 4.470 -0.004 0.000 0.228 213 S C 0.900 175.643 174.600 0.238 0.000 0.995 213 S CA 0.557 58.881 58.200 0.206 0.000 0.934 213 S CB 0.133 63.442 63.200 0.181 0.000 0.771 213 S HN 0.696 nan 8.310 nan 0.000 0.522 214 S N -0.712 115.068 115.700 0.133 0.000 2.588 214 S HA 0.574 5.042 4.470 -0.004 0.000 0.275 214 S C 0.417 175.014 174.600 -0.005 0.000 1.130 214 S CA -0.769 57.497 58.200 0.111 0.000 0.855 214 S CB 0.713 64.007 63.200 0.157 0.000 1.116 214 S HN -0.087 nan 8.310 nan 0.000 0.472 215 I N 2.144 122.707 120.570 -0.011 0.000 2.202 215 I HA -0.101 4.067 4.170 -0.004 0.000 0.242 215 I C 2.718 178.814 176.117 -0.036 0.000 1.091 215 I CA 1.937 63.207 61.300 -0.050 0.000 1.368 215 I CB -0.814 37.186 38.000 -0.001 0.000 1.058 215 I HN 0.966 nan 8.210 nan 0.000 0.410 216 E N 0.765 120.978 120.200 0.021 0.000 2.219 216 E HA -0.322 4.026 4.350 -0.004 0.000 0.198 216 E C 1.890 178.491 176.600 0.001 0.000 0.998 216 E CA 1.527 57.943 56.400 0.027 0.000 0.818 216 E CB -0.744 29.000 29.700 0.074 0.000 0.741 216 E HN 0.648 nan 8.360 nan 0.000 0.477 217 E N 1.029 121.240 120.200 0.018 0.000 2.409 217 E HA -0.110 4.238 4.350 -0.004 0.000 0.198 217 E C 1.529 178.104 176.600 -0.042 0.000 1.024 217 E CA 1.241 57.669 56.400 0.047 0.000 0.861 217 E CB 0.357 30.150 29.700 0.155 0.000 0.788 217 E HN 0.388 nan 8.360 nan 0.000 0.521 218 V N -3.664 116.149 119.914 -0.169 0.000 3.432 218 V HA 0.153 4.271 4.120 -0.004 0.000 0.290 218 V C 1.454 177.350 176.094 -0.331 0.000 1.591 218 V CA 0.059 62.145 62.300 -0.357 0.000 1.069 218 V CB 0.103 31.530 31.823 -0.661 0.000 0.892 218 V HN 0.049 nan 8.190 nan 0.000 0.436 219 M N 2.623 122.097 119.600 -0.211 0.000 2.260 219 M HA 0.029 4.507 4.480 -0.004 0.000 0.261 219 M C 1.915 178.087 176.300 -0.213 0.000 1.066 219 M CA 2.576 57.762 55.300 -0.189 0.000 1.082 219 M CB -0.447 32.081 32.600 -0.119 0.000 1.388 219 M HN 0.563 nan 8.290 nan 0.000 0.419 220 A N -0.330 122.364 122.820 -0.211 0.000 2.021 220 A HA -0.051 4.267 4.320 -0.004 0.000 0.216 220 A C 1.575 179.024 177.584 -0.224 0.000 1.163 220 A CA 1.241 53.157 52.037 -0.201 0.000 0.676 220 A CB -0.657 18.241 19.000 -0.170 0.000 0.818 220 A HN 0.729 nan 8.150 nan 0.000 0.453 221 E N 0.202 120.228 120.200 -0.291 0.000 2.685 221 E HA 0.332 4.680 4.350 -0.004 0.000 0.208 221 E C -0.347 176.012 176.600 -0.402 0.000 0.996 221 E CA -0.211 55.968 56.400 -0.368 0.000 1.054 221 E CB 0.033 29.502 29.700 -0.385 0.000 1.075 221 E HN 0.305 nan 8.360 nan 0.000 0.460 222 V N -1.834 117.899 119.914 -0.302 0.000 2.555 222 V HA 0.360 4.478 4.120 -0.004 0.000 0.302 222 V C 0.087 176.121 176.094 -0.100 0.000 1.038 222 V CA -0.768 61.410 62.300 -0.203 0.000 0.887 222 V CB 2.021 33.694 31.823 -0.251 0.000 0.991 222 V HN -0.030 nan 8.190 nan 0.000 0.434 223 D N 2.747 123.134 120.400 -0.021 0.000 2.262 223 D HA 0.229 4.867 4.640 -0.004 0.000 0.212 223 D C 0.064 176.356 176.300 -0.015 0.000 0.964 223 D CA 1.290 55.277 54.000 -0.022 0.000 0.875 223 D CB 0.840 41.637 40.800 -0.005 0.000 0.996 223 D HN 0.506 nan 8.370 nan 0.000 0.497 224 I N 1.352 121.930 120.570 0.014 0.000 2.447 224 I HA 0.151 4.318 4.170 -0.004 0.000 0.287 224 I C -1.008 175.163 176.117 0.089 0.000 1.023 224 I CA -0.663 60.674 61.300 0.061 0.000 1.083 224 I CB 2.489 40.543 38.000 0.089 0.000 1.245 224 I HN -0.230 nan 8.210 nan 0.000 0.434 225 L N 7.906 129.186 121.223 0.095 0.000 2.283 225 L HA 0.379 4.717 4.340 -0.004 0.000 0.281 225 L C -1.302 175.667 176.870 0.165 0.000 1.033 225 L CA -0.391 54.505 54.840 0.093 0.000 0.848 225 L CB 0.120 42.199 42.059 0.034 0.000 1.226 225 L HN 0.470 nan 8.230 nan 0.000 0.429 226 Y N 5.999 126.334 120.300 0.058 0.000 2.595 226 Y HA 0.413 4.960 4.550 -0.004 0.000 0.347 226 Y C -0.160 175.726 175.900 -0.025 0.000 1.025 226 Y CA -0.616 57.510 58.100 0.043 0.000 1.295 226 Y CB 0.345 38.850 38.460 0.075 0.000 1.147 226 Y HN 0.451 nan 8.280 nan 0.000 0.515 227 M N 4.583 124.015 119.600 -0.280 0.000 2.249 227 M HA 0.263 4.741 4.480 -0.004 0.000 0.351 227 M C 0.306 176.097 176.300 -0.849 0.000 1.180 227 M CA -0.036 55.056 55.300 -0.347 0.000 1.127 227 M CB 0.991 33.488 32.600 -0.170 0.000 1.546 227 M HN 0.653 nan 8.290 nan 0.000 0.461 228 T N 0.439 114.688 114.554 -0.507 0.000 2.907 228 T HA 0.708 5.056 4.350 -0.004 0.000 0.290 228 T C -0.383 174.251 174.700 -0.110 0.000 1.066 228 T CA -1.122 60.696 62.100 -0.470 0.000 1.012 228 T CB 2.602 71.388 68.868 -0.137 0.000 1.184 228 T HN 0.762 nan 8.240 nan 0.000 0.522 229 R N 0.651 121.188 120.500 0.063 0.000 2.536 229 R HA 0.617 4.955 4.340 -0.004 0.000 0.279 229 R C -0.905 175.453 176.300 0.096 0.000 1.001 229 R CA -0.730 55.454 56.100 0.140 0.000 1.027 229 R CB 1.060 31.458 30.300 0.164 0.000 1.096 229 R HN 0.559 nan 8.270 nan 0.000 0.502 230 V N 4.696 124.662 119.914 0.087 0.000 2.439 230 V HA 0.004 4.122 4.120 -0.004 0.000 0.271 230 V C 0.361 176.496 176.094 0.068 0.000 1.040 230 V CA -0.038 62.315 62.300 0.088 0.000 1.002 230 V CB 1.249 33.114 31.823 0.070 0.000 1.000 230 V HN 0.748 nan 8.190 nan 0.000 0.477 231 Q N 4.515 124.366 119.800 0.086 0.000 3.034 231 Q HA -0.022 4.316 4.340 -0.004 0.000 0.249 231 Q C 1.513 177.486 176.000 -0.045 0.000 1.282 231 Q CA 0.116 55.936 55.803 0.028 0.000 0.918 231 Q CB -0.372 28.396 28.738 0.050 0.000 1.772 231 Q HN 0.718 nan 8.270 nan 0.000 0.498 232 K N 1.907 122.291 120.400 -0.027 0.000 2.077 232 K HA -0.242 4.075 4.320 -0.004 0.000 0.213 232 K C 1.514 178.069 176.600 -0.074 0.000 1.051 232 K CA 1.927 58.178 56.287 -0.059 0.000 0.929 232 K CB 0.268 32.726 32.500 -0.070 0.000 0.715 232 K HN 0.407 nan 8.250 nan 0.000 0.451 233 E N 0.348 120.510 120.200 -0.064 0.000 2.409 233 E HA -0.196 4.152 4.350 -0.004 0.000 0.198 233 E C 1.230 177.780 176.600 -0.083 0.000 1.024 233 E CA 1.040 57.409 56.400 -0.053 0.000 0.861 233 E CB -0.008 29.674 29.700 -0.030 0.000 0.788 233 E HN 0.427 nan 8.360 nan 0.000 0.521 234 R N 0.154 120.545 120.500 -0.181 0.000 2.365 234 R HA 0.342 4.680 4.340 -0.004 0.000 0.223 234 R C 0.735 176.727 176.300 -0.512 0.000 0.899 234 R CA -0.295 55.605 56.100 -0.334 0.000 1.059 234 R CB 0.467 30.500 30.300 -0.445 0.000 1.086 234 R HN 0.066 nan 8.270 nan 0.000 0.522 235 L N 1.645 122.672 121.223 -0.327 0.000 2.483 235 L HA -0.002 4.335 4.340 -0.004 0.000 0.275 235 L C 0.302 177.193 176.870 0.034 0.000 1.220 235 L CA 0.121 54.889 54.840 -0.121 0.000 0.833 235 L CB 0.253 42.407 42.059 0.159 0.000 1.102 235 L HN 0.031 nan 8.230 nan 0.000 0.490 236 D N 1.802 122.223 120.400 0.035 0.000 2.312 236 D HA 0.200 4.838 4.640 -0.004 0.000 0.248 236 D C -1.790 174.308 176.300 -0.337 0.000 1.086 236 D CA -1.552 52.410 54.000 -0.063 0.000 0.948 236 D CB 1.597 42.390 40.800 -0.011 0.000 1.162 236 D HN 0.153 nan 8.370 nan 0.000 0.446 237 P HA -0.148 nan 4.420 nan 0.000 0.216 237 P C 0.816 177.697 177.300 -0.699 0.000 1.150 237 P CA 1.262 63.669 63.100 -1.155 0.000 0.843 237 P CB -0.020 31.334 31.700 -0.577 0.000 0.787 238 S N -1.342 114.173 115.700 -0.308 0.000 2.653 238 S HA -0.048 4.420 4.470 -0.004 0.000 0.233 238 S C 1.086 175.654 174.600 -0.054 0.000 0.970 238 S CA 0.683 58.800 58.200 -0.137 0.000 0.947 238 S CB -0.971 62.186 63.200 -0.071 0.000 0.771 238 S HN 0.279 nan 8.310 nan 0.000 0.538 239 E N -0.864 119.314 120.200 -0.038 0.000 2.676 239 E HA 0.174 4.522 4.350 -0.004 0.000 0.222 239 E C -0.066 176.674 176.600 0.233 0.000 0.968 239 E CA -0.291 56.173 56.400 0.106 0.000 1.090 239 E CB 0.105 29.901 29.700 0.161 0.000 1.066 239 E HN 0.411 nan 8.360 nan 0.000 0.496 240 Y N 0.729 121.046 120.300 0.027 0.000 2.716 240 Y HA -0.041 4.506 4.550 -0.004 0.000 0.302 240 Y C 2.119 178.028 175.900 0.015 0.000 1.160 240 Y CA 0.506 58.616 58.100 0.017 0.000 1.362 240 Y CB -0.714 37.751 38.460 0.009 0.000 0.988 240 Y HN 0.153 nan 8.280 nan 0.000 0.546 241 A N -0.176 122.747 122.820 0.172 0.000 2.067 241 A HA -0.090 4.228 4.320 -0.004 0.000 0.217 241 A C 1.744 179.370 177.584 0.069 0.000 1.156 241 A CA 0.940 53.034 52.037 0.094 0.000 0.683 241 A CB -0.265 18.776 19.000 0.068 0.000 0.808 241 A HN 0.333 nan 8.150 nan 0.000 0.455 242 N N -0.117 118.638 118.700 0.092 0.000 2.251 242 N HA 0.039 4.777 4.740 -0.004 0.000 0.217 242 N C 1.160 176.706 175.510 0.060 0.000 1.124 242 N CA 0.387 53.478 53.050 0.070 0.000 0.843 242 N CB 0.884 39.429 38.487 0.096 0.000 1.024 242 N HN 0.258 nan 8.380 nan 0.000 0.501 243 V N 0.674 120.614 119.914 0.043 0.000 2.515 243 V HA -0.101 4.016 4.120 -0.004 0.000 0.250 243 V C 1.089 177.175 176.094 -0.013 0.000 1.058 243 V CA 1.449 63.745 62.300 -0.007 0.000 1.064 243 V CB -0.114 31.653 31.823 -0.093 0.000 0.675 243 V HN 0.186 nan 8.190 nan 0.000 0.461 244 K N 0.600 120.992 120.400 -0.013 0.000 2.118 244 K HA 0.563 4.881 4.320 -0.004 0.000 0.267 244 K C -0.094 176.495 176.600 -0.019 0.000 0.991 244 K CA -0.061 56.215 56.287 -0.018 0.000 0.916 244 K CB 1.387 33.872 32.500 -0.025 0.000 1.041 244 K HN 0.302 nan 8.250 nan 0.000 0.455 245 A N 3.377 126.190 122.820 -0.012 0.000 2.492 245 A HA 0.056 4.374 4.320 -0.004 0.000 0.254 245 A C 0.559 178.091 177.584 -0.086 0.000 1.091 245 A CA -0.030 52.001 52.037 -0.010 0.000 0.768 245 A CB 0.396 19.416 19.000 0.032 0.000 1.028 245 A HN 0.982 nan 8.150 nan 0.000 0.498 246 Q N 0.891 120.563 119.800 -0.214 0.000 2.302 246 Q HA 0.063 4.400 4.340 -0.004 0.000 0.202 246 Q C -0.903 174.753 176.000 -0.573 0.000 0.936 246 Q CA 0.881 56.393 55.803 -0.485 0.000 0.886 246 Q CB 0.199 28.432 28.738 -0.841 0.000 0.986 246 Q HN 0.800 nan 8.270 nan 0.000 0.487 247 F N 0.690 120.667 119.950 0.046 0.000 2.325 247 F HA 0.315 4.840 4.527 -0.003 0.000 0.369 247 F C -0.390 175.433 175.800 0.038 0.000 1.095 247 F CA -0.902 57.126 58.000 0.046 0.000 1.082 247 F CB 0.931 39.964 39.000 0.055 0.000 1.289 247 F HN -0.330 nan 8.300 nan 0.000 0.462 248 V N 4.809 124.816 119.914 0.155 0.000 2.407 248 V HA 0.321 4.439 4.120 -0.004 0.000 0.278 248 V C -0.308 175.851 176.094 0.108 0.000 1.037 248 V CA -0.738 61.625 62.300 0.105 0.000 0.900 248 V CB 1.758 33.615 31.823 0.057 0.000 0.983 248 V HN 0.511 nan 8.190 nan 0.000 0.459 249 L N 7.359 128.639 121.223 0.094 0.000 2.264 249 L HA 0.571 4.908 4.340 -0.004 0.000 0.289 249 L C 0.107 177.022 176.870 0.075 0.000 1.044 249 L CA 0.370 55.261 54.840 0.086 0.000 0.807 249 L CB 0.640 42.751 42.059 0.086 0.000 1.192 249 L HN 0.602 nan 8.230 nan 0.000 0.425 250 R N 3.489 124.031 120.500 0.070 0.000 2.778 250 R HA 0.635 4.973 4.340 -0.004 0.000 0.277 250 R C 0.921 177.263 176.300 0.070 0.000 0.977 250 R CA -0.235 55.904 56.100 0.064 0.000 0.950 250 R CB 1.470 31.797 30.300 0.046 0.000 1.165 250 R HN 0.774 nan 8.270 nan 0.000 0.474 251 A N 1.198 124.064 122.820 0.076 0.000 1.927 251 A HA -0.264 4.054 4.320 -0.004 0.000 0.220 251 A C 2.050 179.678 177.584 0.074 0.000 1.185 251 A CA 2.504 54.593 52.037 0.088 0.000 0.639 251 A CB -0.913 18.138 19.000 0.085 0.000 0.820 251 A HN 0.857 nan 8.150 nan 0.000 0.451 252 S N 0.172 115.897 115.700 0.041 0.000 2.420 252 S HA -0.211 4.257 4.470 -0.004 0.000 0.237 252 S C 1.170 175.768 174.600 -0.004 0.000 1.023 252 S CA 1.545 59.743 58.200 -0.002 0.000 0.991 252 S CB -0.620 62.556 63.200 -0.041 0.000 0.792 252 S HN 0.597 nan 8.310 nan 0.000 0.488 253 D N 1.488 121.917 120.400 0.048 0.000 2.348 253 D HA 0.079 4.717 4.640 -0.004 0.000 0.216 253 D C 1.154 177.557 176.300 0.172 0.000 0.970 253 D CA 0.574 54.635 54.000 0.100 0.000 0.889 253 D CB -0.143 40.701 40.800 0.072 0.000 0.912 253 D HN 0.479 nan 8.370 nan 0.000 0.524 254 L N 1.710 123.011 121.223 0.130 0.000 2.728 254 L HA 0.062 4.400 4.340 -0.004 0.000 0.235 254 L C 2.010 178.945 176.870 0.109 0.000 1.197 254 L CA -0.229 54.638 54.840 0.044 0.000 0.992 254 L CB -0.298 41.766 42.059 0.008 0.000 1.263 254 L HN 0.093 nan 8.230 nan 0.000 0.484 255 H N -0.748 118.317 119.070 -0.009 0.000 2.333 255 H HA -0.036 4.518 4.556 -0.003 0.000 0.302 255 H C 0.867 176.191 175.328 -0.006 0.000 1.075 255 H CA 1.026 57.079 56.048 0.008 0.000 1.348 255 H CB -0.317 29.451 29.762 0.009 0.000 1.393 255 H HN 0.190 nan 8.280 nan 0.000 0.509 256 N N 1.315 119.553 118.700 -0.770 0.000 2.362 256 N HA 0.265 5.003 4.740 -0.004 0.000 0.211 256 N C -0.393 174.948 175.510 -0.282 0.000 1.170 256 N CA 0.481 53.207 53.050 -0.540 0.000 0.828 256 N CB 0.119 38.209 38.487 -0.661 0.000 1.034 256 N HN 0.525 nan 8.380 nan 0.000 0.475 257 A N 0.475 123.173 122.820 -0.205 0.000 2.409 257 A HA 0.140 4.458 4.320 -0.004 0.000 0.262 257 A C 0.582 178.101 177.584 -0.108 0.000 1.113 257 A CA -0.486 51.423 52.037 -0.213 0.000 0.790 257 A CB 0.255 19.005 19.000 -0.418 0.000 1.046 257 A HN 0.224 nan 8.150 nan 0.000 0.496 258 K N 2.652 122.985 120.400 -0.111 0.000 2.472 258 K HA 0.200 4.518 4.320 -0.004 0.000 0.280 258 K C 1.346 177.980 176.600 0.057 0.000 1.028 258 K CA 0.436 56.693 56.287 -0.051 0.000 1.045 258 K CB 0.417 32.868 32.500 -0.082 0.000 0.902 258 K HN 0.785 nan 8.250 nan 0.000 0.478 259 A N 4.335 127.189 122.820 0.058 0.000 1.997 259 A HA -0.259 4.059 4.320 -0.004 0.000 0.221 259 A C 1.642 179.255 177.584 0.048 0.000 1.172 259 A CA 2.170 54.253 52.037 0.076 0.000 0.645 259 A CB -0.613 18.387 19.000 0.001 0.000 0.813 259 A HN 0.999 nan 8.150 nan 0.000 0.454 260 N N -1.057 117.647 118.700 0.007 0.000 2.424 260 N HA -0.022 4.716 4.740 -0.004 0.000 0.178 260 N C 0.893 176.388 175.510 -0.026 0.000 1.060 260 N CA 0.369 53.392 53.050 -0.045 0.000 0.901 260 N CB -0.381 38.066 38.487 -0.067 0.000 0.979 260 N HN 0.433 nan 8.380 nan 0.000 0.451 261 M N 2.082 121.704 119.600 0.038 0.000 2.284 261 M HA 0.048 4.526 4.480 -0.004 0.000 0.351 261 M C -0.822 175.555 176.300 0.129 0.000 1.443 261 M CA 0.454 55.770 55.300 0.025 0.000 1.031 261 M CB 0.367 32.933 32.600 -0.056 0.000 1.893 261 M HN -0.043 nan 8.290 nan 0.000 0.456 262 K N 4.401 124.824 120.400 0.039 0.000 2.281 262 K HA 0.649 4.967 4.320 -0.004 0.000 0.242 262 K C -1.151 175.522 176.600 0.121 0.000 0.971 262 K CA -0.804 55.526 56.287 0.071 0.000 0.834 262 K CB 1.655 34.099 32.500 -0.094 0.000 1.181 262 K HN 0.555 nan 8.250 nan 0.000 0.435 263 V N 2.859 122.887 119.914 0.191 0.000 2.398 263 V HA 0.449 4.567 4.120 -0.004 0.000 0.286 263 V C 0.071 176.345 176.094 0.299 0.000 1.026 263 V CA -0.824 61.608 62.300 0.220 0.000 0.868 263 V CB 1.062 33.045 31.823 0.268 0.000 0.982 263 V HN 0.471 nan 8.190 nan 0.000 0.443 264 L N 4.119 125.490 121.223 0.246 0.000 2.323 264 L HA 0.735 5.072 4.340 -0.004 0.000 0.265 264 L C -0.761 176.110 176.870 0.002 0.000 1.012 264 L CA -0.771 54.205 54.840 0.227 0.000 0.820 264 L CB 2.187 44.411 42.059 0.275 0.000 1.334 264 L HN 0.612 nan 8.230 nan 0.000 0.427 265 H N 2.398 121.387 119.070 -0.136 0.000 3.154 265 H HA 0.177 4.731 4.556 -0.004 0.000 0.330 265 H C -2.422 172.770 175.328 -0.226 0.000 1.033 265 H CA -1.124 54.723 56.048 -0.334 0.000 1.393 265 H CB 3.021 32.564 29.762 -0.365 0.000 1.951 265 H HN 0.259 nan 8.280 nan 0.000 0.466 266 P HA -0.052 nan 4.420 nan 0.000 0.225 266 P C 0.026 177.425 177.300 0.166 0.000 1.148 266 P CA 0.477 63.630 63.100 0.089 0.000 0.779 266 P CB 1.117 32.873 31.700 0.094 0.000 0.780 267 L N -2.328 119.075 121.223 0.301 0.000 0.585 267 L HA -0.096 4.242 4.340 -0.004 0.000 0.356 267 L C -2.215 174.710 176.870 0.091 0.000 0.995 267 L CA -0.756 54.114 54.840 0.051 0.000 1.223 267 L CB -1.805 40.246 42.059 -0.013 0.000 0.010 267 L HN 0.084 nan 8.230 nan 0.000 0.091 268 P HA 0.286 nan 4.420 nan 0.000 0.277 268 P C -1.337 175.836 177.300 -0.212 0.000 1.240 268 P CA -0.510 62.541 63.100 -0.082 0.000 0.798 268 P CB 0.956 32.643 31.700 -0.022 0.000 0.979 269 R N 0.827 121.073 120.500 -0.424 0.000 2.540 269 R HA 0.535 4.873 4.340 -0.004 0.000 0.287 269 R C -0.118 176.060 176.300 -0.202 0.000 0.980 269 R CA -0.899 54.896 56.100 -0.510 0.000 0.966 269 R CB 0.877 30.705 30.300 -0.788 0.000 1.106 269 R HN 0.142 nan 8.270 nan 0.000 0.480 270 V N 0.647 120.498 119.914 -0.105 0.000 3.064 270 V HA -0.021 4.096 4.120 -0.004 0.000 0.215 270 V C 0.874 176.939 176.094 -0.048 0.000 1.167 270 V CA 1.169 63.436 62.300 -0.055 0.000 1.286 270 V CB 0.046 31.856 31.823 -0.022 0.000 1.103 270 V HN 1.068 nan 8.190 nan 0.000 0.510 271 D N -0.407 119.979 120.400 -0.023 0.000 2.503 271 D HA -0.044 4.594 4.640 -0.004 0.000 0.218 271 D C 1.358 177.661 176.300 0.006 0.000 1.183 271 D CA 0.284 54.277 54.000 -0.012 0.000 0.827 271 D CB -0.123 40.674 40.800 -0.005 0.000 1.034 271 D HN 0.594 nan 8.370 nan 0.000 0.510 272 E N 0.972 121.184 120.200 0.021 0.000 2.418 272 E HA -0.052 4.296 4.350 -0.004 0.000 0.197 272 E C 0.081 176.710 176.600 0.048 0.000 1.026 272 E CA 0.208 56.645 56.400 0.061 0.000 0.862 272 E CB 0.089 29.857 29.700 0.112 0.000 0.799 272 E HN 0.244 nan 8.360 nan 0.000 0.518 273 I N 1.600 122.163 120.570 -0.011 0.000 2.493 273 I HA 0.281 4.449 4.170 -0.004 0.000 0.279 273 I C -0.190 175.915 176.117 -0.019 0.000 1.045 273 I CA -0.855 60.429 61.300 -0.027 0.000 1.106 273 I CB 1.546 39.453 38.000 -0.155 0.000 1.216 273 I HN 0.034 nan 8.210 nan 0.000 0.459 274 A N 3.426 126.263 122.820 0.028 0.000 2.520 274 A HA 0.286 4.604 4.320 -0.004 0.000 0.235 274 A C 1.635 179.257 177.584 0.062 0.000 1.065 274 A CA 0.663 52.723 52.037 0.038 0.000 0.764 274 A CB 0.008 19.036 19.000 0.047 0.000 1.002 274 A HN 0.885 nan 8.150 nan 0.000 0.502 275 T N -0.887 113.705 114.554 0.063 0.000 2.929 275 T HA -0.190 4.158 4.350 -0.004 0.000 0.271 275 T C 0.984 175.753 174.700 0.115 0.000 1.085 275 T CA 1.696 63.854 62.100 0.097 0.000 1.125 275 T CB -0.671 68.245 68.868 0.079 0.000 0.874 275 T HN 0.803 nan 8.240 nan 0.000 0.494 276 D N 1.843 122.298 120.400 0.092 0.000 2.178 276 D HA -0.103 4.535 4.640 -0.004 0.000 0.201 276 D C 1.930 178.302 176.300 0.119 0.000 0.980 276 D CA 0.761 54.816 54.000 0.091 0.000 0.842 276 D CB -1.025 39.818 40.800 0.071 0.000 0.948 276 D HN 0.416 nan 8.370 nan 0.000 0.472 277 V N 1.118 121.118 119.914 0.144 0.000 2.568 277 V HA -0.253 3.865 4.120 -0.004 0.000 0.253 277 V C 1.631 177.848 176.094 0.205 0.000 1.072 277 V CA 2.011 64.422 62.300 0.184 0.000 1.084 277 V CB -0.715 31.245 31.823 0.228 0.000 0.676 277 V HN 0.089 nan 8.190 nan 0.000 0.469 278 D N 0.986 121.526 120.400 0.234 0.000 2.190 278 D HA -0.187 4.451 4.640 -0.004 0.000 0.200 278 D C 1.906 178.286 176.300 0.133 0.000 0.992 278 D CA 1.514 55.655 54.000 0.234 0.000 0.854 278 D CB -0.199 40.772 40.800 0.285 0.000 0.936 278 D HN 0.657 nan 8.370 nan 0.000 0.462 279 K N 0.123 120.589 120.400 0.111 0.000 2.440 279 K HA 0.128 4.446 4.320 -0.004 0.000 0.206 279 K C 0.194 176.836 176.600 0.069 0.000 1.025 279 K CA -0.194 56.139 56.287 0.076 0.000 1.135 279 K CB 0.257 32.794 32.500 0.062 0.000 0.856 279 K HN 0.025 nan 8.250 nan 0.000 0.502 280 T N -0.922 113.684 114.554 0.088 0.000 2.909 280 T HA 0.238 4.586 4.350 -0.004 0.000 0.286 280 T C -1.457 173.276 174.700 0.055 0.000 1.002 280 T CA -1.825 60.327 62.100 0.087 0.000 1.074 280 T CB 1.355 70.316 68.868 0.155 0.000 0.984 280 T HN -0.113 nan 8.240 nan 0.000 0.495 281 P HA -0.081 nan 4.420 nan 0.000 0.231 281 P C 0.854 178.091 177.300 -0.105 0.000 1.158 281 P CA 0.851 63.905 63.100 -0.076 0.000 0.763 281 P CB -0.008 31.587 31.700 -0.175 0.000 0.805 282 H N 0.061 119.176 119.070 0.074 0.000 2.497 282 H HA 0.247 4.801 4.556 -0.004 0.000 0.282 282 H C 1.031 176.417 175.328 0.096 0.000 1.003 282 H CA 0.228 56.314 56.048 0.064 0.000 1.307 282 H CB -0.221 29.572 29.762 0.051 0.000 1.437 282 H HN 0.109 nan 8.280 nan 0.000 0.544 283 A N 0.594 123.507 122.820 0.155 0.000 2.520 283 A HA -0.008 4.310 4.320 -0.004 0.000 0.245 283 A C 0.337 177.876 177.584 -0.075 0.000 1.072 283 A CA 0.076 52.040 52.037 -0.122 0.000 0.761 283 A CB -0.142 18.668 19.000 -0.317 0.000 1.004 283 A HN 0.702 nan 8.150 nan 0.000 0.499 284 W N 3.258 124.266 121.300 -0.487 0.000 1.762 284 W HA 0.064 4.723 4.660 -0.002 0.000 0.260 284 W C 0.153 176.543 176.519 -0.216 0.000 0.846 284 W CA 0.038 57.228 57.345 -0.258 0.000 1.326 284 W CB 0.202 29.622 29.460 -0.067 0.000 1.010 284 W HN 1.073 nan 8.180 nan 0.000 0.482 285 Y N -1.584 118.684 120.300 -0.053 0.000 2.293 285 Y HA -0.089 4.459 4.550 -0.004 0.000 0.291 285 Y C 1.753 177.501 175.900 -0.252 0.000 1.137 285 Y CA 1.091 59.080 58.100 -0.184 0.000 1.202 285 Y CB -1.560 36.709 38.460 -0.318 0.000 0.990 285 Y HN -0.230 nan 8.280 nan 0.000 0.537 286 F N 0.567 120.478 119.950 -0.066 0.000 2.293 286 F HA -0.045 4.480 4.527 -0.004 0.000 0.297 286 F C 2.170 177.847 175.800 -0.204 0.000 1.089 286 F CA 0.591 58.543 58.000 -0.081 0.000 1.377 286 F CB -0.777 38.166 39.000 -0.096 0.000 1.051 286 F HN 0.030 nan 8.300 nan 0.000 0.511 287 Q N 0.173 119.795 119.800 -0.296 0.000 2.046 287 Q HA -0.213 4.125 4.340 -0.004 0.000 0.200 287 Q C 2.286 178.195 176.000 -0.151 0.000 0.975 287 Q CA 1.675 57.198 55.803 -0.467 0.000 0.836 287 Q CB -0.648 27.223 28.738 -1.445 0.000 0.896 287 Q HN 0.492 nan 8.270 nan 0.000 0.428 288 Q N -0.031 119.724 119.800 -0.074 0.000 2.077 288 Q HA -0.254 4.084 4.340 -0.004 0.000 0.206 288 Q C 1.884 177.956 176.000 0.121 0.000 0.989 288 Q CA 1.773 57.664 55.803 0.148 0.000 0.853 288 Q CB -0.263 28.602 28.738 0.211 0.000 0.907 288 Q HN 0.399 nan 8.270 nan 0.000 0.418 289 A N 0.572 123.448 122.820 0.094 0.000 1.883 289 A HA -0.151 4.166 4.320 -0.004 0.000 0.217 289 A C 2.339 179.939 177.584 0.028 0.000 1.186 289 A CA 1.790 53.877 52.037 0.085 0.000 0.624 289 A CB -1.515 17.570 19.000 0.141 0.000 0.822 289 A HN 0.639 nan 8.150 nan 0.000 0.444 290 G N -0.440 108.371 108.800 0.019 0.000 2.450 290 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.220 290 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.220 290 G C 1.354 176.195 174.900 -0.098 0.000 1.130 290 G CA 1.077 46.150 45.100 -0.044 0.000 0.760 290 G HN 0.734 nan 8.290 nan 0.000 0.557 291 N N 0.422 119.160 118.700 0.063 0.000 2.453 291 N HA -0.034 4.704 4.740 -0.004 0.000 0.183 291 N C 2.310 177.772 175.510 -0.079 0.000 1.041 291 N CA 0.328 53.470 53.050 0.154 0.000 0.900 291 N CB -0.091 38.659 38.487 0.437 0.000 0.961 291 N HN 0.342 nan 8.380 nan 0.000 0.443 292 G N 1.489 110.228 108.800 -0.102 0.000 2.462 292 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.220 292 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.220 292 G C 1.389 176.117 174.900 -0.286 0.000 1.121 292 G CA 0.363 45.366 45.100 -0.162 0.000 0.758 292 G HN 0.166 nan 8.290 nan 0.000 0.559 293 I N 0.399 120.728 120.570 -0.403 0.000 2.179 293 I HA -0.061 4.107 4.170 -0.004 0.000 0.242 293 I C 2.479 178.300 176.117 -0.494 0.000 1.088 293 I CA 0.969 61.968 61.300 -0.502 0.000 1.357 293 I CB -1.127 36.453 38.000 -0.699 0.000 1.051 293 I HN 0.108 nan 8.210 nan 0.000 0.409 294 F N 1.161 120.982 119.950 -0.214 0.000 2.163 294 F HA -0.001 4.524 4.527 -0.004 0.000 0.297 294 F C 2.634 178.210 175.800 -0.373 0.000 1.094 294 F CA 0.953 58.769 58.000 -0.306 0.000 1.290 294 F CB -1.421 37.308 39.000 -0.452 0.000 1.017 294 F HN -0.005 nan 8.300 nan 0.000 0.483 295 A N 0.042 122.692 122.820 -0.283 0.000 1.969 295 A HA -0.133 4.184 4.320 -0.004 0.000 0.218 295 A C 2.266 179.753 177.584 -0.162 0.000 1.169 295 A CA 1.344 53.244 52.037 -0.229 0.000 0.635 295 A CB -0.603 18.295 19.000 -0.170 0.000 0.810 295 A HN 0.293 nan 8.150 nan 0.000 0.445 296 R N -0.795 119.567 120.500 -0.231 0.000 2.161 296 R HA 0.010 4.348 4.340 -0.004 0.000 0.213 296 R C 2.364 178.598 176.300 -0.110 0.000 1.055 296 R CA 1.049 56.980 56.100 -0.281 0.000 0.996 296 R CB -0.121 29.823 30.300 -0.592 0.000 0.901 296 R HN 0.659 nan 8.270 nan 0.000 0.456 297 Q N -0.261 119.492 119.800 -0.079 0.000 2.049 297 Q HA -0.055 4.282 4.340 -0.004 0.000 0.198 297 Q C 2.217 178.233 176.000 0.026 0.000 0.971 297 Q CA 1.376 57.179 55.803 -0.001 0.000 0.833 297 Q CB -0.089 28.662 28.738 0.022 0.000 0.896 297 Q HN 0.323 nan 8.270 nan 0.000 0.434 298 A N 1.251 124.076 122.820 0.009 0.000 1.873 298 A HA -0.223 4.095 4.320 -0.004 0.000 0.218 298 A C 2.089 179.702 177.584 0.049 0.000 1.193 298 A CA 1.465 53.518 52.037 0.028 0.000 0.629 298 A CB -0.800 18.203 19.000 0.006 0.000 0.826 298 A HN 0.339 nan 8.150 nan 0.000 0.447 299 L N -0.409 120.841 121.223 0.044 0.000 2.046 299 L HA -0.117 4.220 4.340 -0.004 0.000 0.208 299 L C 2.344 179.278 176.870 0.107 0.000 1.077 299 L CA 1.685 56.574 54.840 0.081 0.000 0.747 299 L CB -0.400 41.715 42.059 0.093 0.000 0.896 299 L HN 0.426 nan 8.230 nan 0.000 0.432 300 L N -1.081 120.212 121.223 0.118 0.000 2.093 300 L HA -0.143 4.195 4.340 -0.004 0.000 0.208 300 L C 2.646 179.573 176.870 0.095 0.000 1.085 300 L CA 1.035 55.948 54.840 0.122 0.000 0.755 300 L CB -0.854 41.285 42.059 0.135 0.000 0.904 300 L HN 0.351 nan 8.230 nan 0.000 0.435 301 A N 0.227 123.098 122.820 0.085 0.000 1.908 301 A HA -0.174 4.144 4.320 -0.004 0.000 0.218 301 A C 2.218 179.864 177.584 0.104 0.000 1.181 301 A CA 1.525 53.613 52.037 0.084 0.000 0.627 301 A CB -0.661 18.381 19.000 0.069 0.000 0.818 301 A HN 0.373 nan 8.150 nan 0.000 0.445 302 L N -0.820 120.464 121.223 0.102 0.000 2.109 302 L HA -0.094 4.244 4.340 -0.004 0.000 0.207 302 L C 2.376 179.339 176.870 0.154 0.000 1.086 302 L CA 0.679 55.593 54.840 0.123 0.000 0.760 302 L CB -0.354 41.766 42.059 0.101 0.000 0.910 302 L HN 0.227 nan 8.230 nan 0.000 0.437 303 V N -0.249 119.725 119.914 0.099 0.000 2.488 303 V HA -0.154 3.963 4.120 -0.004 0.000 0.246 303 V C 1.922 177.993 176.094 -0.037 0.000 1.046 303 V CA 1.290 63.602 62.300 0.021 0.000 1.053 303 V CB -0.104 31.726 31.823 0.010 0.000 0.679 303 V HN 0.359 nan 8.190 nan 0.000 0.458 304 L N -0.576 120.684 121.223 0.063 0.000 2.640 304 L HA 0.289 4.627 4.340 -0.004 0.000 0.230 304 L C 0.724 177.747 176.870 0.255 0.000 1.123 304 L CA 0.251 55.139 54.840 0.081 0.000 0.900 304 L CB 0.055 42.152 42.059 0.063 0.000 1.146 304 L HN 0.270 nan 8.230 nan 0.000 0.484 305 N N 0.566 119.457 118.700 0.318 0.000 2.399 305 N HA 0.153 4.890 4.740 -0.004 0.000 0.280 305 N C 0.571 176.183 175.510 0.170 0.000 1.008 305 N CA -0.217 52.978 53.050 0.241 0.000 0.894 305 N CB 2.106 40.665 38.487 0.120 0.000 1.273 305 N HN 0.027 nan 8.380 nan 0.000 0.486 306 R N 2.222 122.592 120.500 -0.217 0.000 2.070 306 R HA -0.055 4.282 4.340 -0.004 0.000 0.233 306 R C -0.441 175.674 176.300 -0.309 0.000 1.137 306 R CA 1.253 56.892 56.100 -0.769 0.000 0.945 306 R CB 0.093 29.930 30.300 -0.773 0.000 0.845 306 R HN 0.566 nan 8.270 nan 0.000 0.430 307 D N 1.288 121.594 120.400 -0.158 0.000 2.264 307 D HA 0.049 4.686 4.640 -0.004 0.000 0.250 307 D C -0.468 175.815 176.300 -0.028 0.000 1.113 307 D CA -0.242 53.708 54.000 -0.083 0.000 0.871 307 D CB 1.339 42.102 40.800 -0.062 0.000 1.167 307 D HN 0.191 nan 8.370 nan 0.000 0.447 308 L N 4.108 125.323 121.223 -0.014 0.000 2.825 308 L HA -0.087 4.251 4.340 -0.004 0.000 0.278 308 L C 0.469 177.347 176.870 0.013 0.000 1.125 308 L CA -0.460 54.387 54.840 0.012 0.000 1.023 308 L CB -0.103 41.965 42.059 0.014 0.000 1.377 308 L HN 0.260 nan 8.230 nan 0.000 0.471 309 V N 4.198 124.126 119.914 0.023 0.000 3.035 309 V HA -0.202 3.916 4.120 -0.004 0.000 0.279 309 V C 0.336 176.440 176.094 0.017 0.000 1.460 309 V CA 0.605 62.919 62.300 0.022 0.000 1.463 309 V CB -0.690 31.152 31.823 0.032 0.000 0.834 309 V HN 0.672 nan 8.190 nan 0.000 0.478 310 L N 0.000 121.230 121.223 0.012 0.000 2.949 310 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 310 L CA 0.000 54.846 54.840 0.009 0.000 0.813 310 L CB 0.000 42.062 42.059 0.004 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502