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 2zv6_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNSLSEANTK FMFDLFQQFR KSKENNIFYS PISITSALGM VLLGAKDNTA DATA SEQUENCE QQIKKVLHFD QXXXXXXXXX XXXXXXXXXX VHHQFQKLLT EFNKSTDAYE DATA SEQUENCE LKIANKLFGE KTYLFLQEYL DAIKKFYQTS VESVDFANAP EESRKKINSW DATA SEQUENCE VESQTNEKIK NLIPEGNIGS NTTLVLVNAI YFKGQWEKKF NKEDTKEEKF DATA SEQUENCE WPNKNTYKSI QMMRQYTSFH FASLEDVQAK VLEIPYKGKD LSMIVLLPNE DATA SEQUENCE IDGLQKLEEK LTAEKLMEWT SLQNMRETRV DLHLPRFKVE ESYDLKDTLR DATA SEQUENCE TMGMVDIFNG DADLSGMTGS RGLVLSGVLH KAFVEVTEEG AEAAAATAVV DATA SEQUENCE GFGSSPTSTN EEFHCNHPFL FFIRQNKTNS ILFYGRFSSP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.583 174.600 -0.028 0.000 1.055 1 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 1 S CB 0.000 63.176 63.200 -0.041 0.000 0.593 2 N N 1.567 120.264 118.700 -0.005 0.000 2.149 2 N HA -0.144 4.590 4.740 -0.009 0.000 0.188 2 N C 1.776 177.289 175.510 0.005 0.000 1.019 2 N CA 1.871 54.924 53.050 0.006 0.000 0.857 2 N CB -0.085 38.412 38.487 0.017 0.000 0.997 2 N HN 0.673 nan 8.380 nan 0.000 0.426 3 S N 1.188 116.892 115.700 0.006 0.000 2.399 3 S HA -0.124 4.341 4.470 -0.009 0.000 0.231 3 S C 2.045 176.656 174.600 0.020 0.000 1.022 3 S CA 0.516 58.726 58.200 0.017 0.000 0.983 3 S CB -0.544 62.667 63.200 0.018 0.000 0.803 3 S HN 0.333 nan 8.310 nan 0.000 0.480 4 L N 1.346 122.561 121.223 -0.013 0.000 2.005 4 L HA -0.082 4.252 4.340 -0.009 0.000 0.207 4 L C 2.765 179.620 176.870 -0.025 0.000 1.072 4 L CA 2.062 56.881 54.840 -0.035 0.000 0.744 4 L CB -1.001 40.972 42.059 -0.144 0.000 0.895 4 L HN 0.538 nan 8.230 nan 0.000 0.433 5 S N -0.436 115.241 115.700 -0.038 0.000 2.370 5 S HA -0.288 4.177 4.470 -0.009 0.000 0.226 5 S C 1.764 176.362 174.600 -0.002 0.000 1.033 5 S CA 1.820 60.008 58.200 -0.020 0.000 1.011 5 S CB -0.208 62.991 63.200 -0.001 0.000 0.852 5 S HN 0.519 nan 8.310 nan 0.000 0.457 6 E N 0.558 120.761 120.200 0.006 0.000 2.021 6 E HA -0.167 4.177 4.350 -0.009 0.000 0.200 6 E C 2.312 178.912 176.600 -0.001 0.000 1.015 6 E CA 1.400 57.802 56.400 0.004 0.000 0.824 6 E CB -0.497 29.213 29.700 0.016 0.000 0.762 6 E HN 0.626 nan 8.360 nan 0.000 0.454 7 A N 0.821 123.667 122.820 0.042 0.000 1.986 7 A HA -0.290 4.025 4.320 -0.009 0.000 0.220 7 A C 1.912 179.533 177.584 0.061 0.000 1.171 7 A CA 2.069 54.147 52.037 0.069 0.000 0.640 7 A CB -0.895 18.228 19.000 0.204 0.000 0.811 7 A HN 0.385 nan 8.150 nan 0.000 0.451 8 N N -0.476 118.271 118.700 0.079 0.000 2.396 8 N HA -0.127 4.607 4.740 -0.009 0.000 0.180 8 N C 1.687 177.226 175.510 0.048 0.000 1.028 8 N CA 2.224 55.342 53.050 0.113 0.000 0.893 8 N CB -0.326 38.212 38.487 0.085 0.000 0.967 8 N HN 0.547 nan 8.380 nan 0.000 0.440 9 T N -2.084 112.439 114.554 -0.052 0.000 2.814 9 T HA 0.027 4.371 4.350 -0.009 0.000 0.254 9 T C 1.764 176.345 174.700 -0.198 0.000 1.037 9 T CA 0.745 62.732 62.100 -0.188 0.000 1.143 9 T CB -0.356 68.412 68.868 -0.165 0.000 0.866 9 T HN 0.046 nan 8.240 nan 0.000 0.431 10 K N 0.357 120.677 120.400 -0.133 0.000 2.020 10 K HA -0.085 4.229 4.320 -0.009 0.000 0.212 10 K C 1.986 178.452 176.600 -0.224 0.000 1.050 10 K CA 1.889 58.049 56.287 -0.213 0.000 0.929 10 K CB -0.578 31.579 32.500 -0.571 0.000 0.714 10 K HN 0.375 nan 8.250 nan 0.000 0.443 11 F N 2.350 122.117 119.950 -0.305 0.000 2.091 11 F HA -0.307 4.214 4.527 -0.010 0.000 0.299 11 F C 2.337 178.071 175.800 -0.110 0.000 1.103 11 F CA 2.157 60.086 58.000 -0.118 0.000 1.228 11 F CB -0.566 38.388 39.000 -0.077 0.000 0.984 11 F HN 0.029 nan 8.300 nan 0.000 0.477 12 M N -0.482 118.907 119.600 -0.352 0.000 2.144 12 M HA -0.225 4.250 4.480 -0.009 0.000 0.260 12 M C 1.703 177.754 176.300 -0.416 0.000 1.067 12 M CA 2.082 57.116 55.300 -0.444 0.000 1.095 12 M CB -1.272 31.117 32.600 -0.351 0.000 1.365 12 M HN 0.115 nan 8.290 nan 0.000 0.406 13 F N 1.608 121.396 119.950 -0.271 0.000 2.084 13 F HA -0.123 4.399 4.527 -0.008 0.000 0.296 13 F C 2.077 177.791 175.800 -0.143 0.000 1.111 13 F CA 1.848 59.765 58.000 -0.138 0.000 1.224 13 F CB -1.092 37.839 39.000 -0.115 0.000 0.991 13 F HN 0.258 nan 8.300 nan 0.000 0.471 14 D N 0.004 120.383 120.400 -0.035 0.000 2.133 14 D HA -0.189 4.446 4.640 -0.009 0.000 0.195 14 D C 2.309 178.421 176.300 -0.313 0.000 0.997 14 D CA 0.961 54.880 54.000 -0.135 0.000 0.840 14 D CB -0.850 39.895 40.800 -0.092 0.000 0.947 14 D HN 0.121 nan 8.370 nan 0.000 0.452 15 L N 0.213 121.094 121.223 -0.569 0.000 2.042 15 L HA -0.129 4.205 4.340 -0.009 0.000 0.210 15 L C 2.020 178.541 176.870 -0.580 0.000 1.076 15 L CA 1.319 55.662 54.840 -0.827 0.000 0.749 15 L CB -0.937 40.420 42.059 -1.169 0.000 0.893 15 L HN -0.079 nan 8.230 nan 0.000 0.432 16 F N 1.102 120.836 119.950 -0.361 0.000 2.011 16 F HA -0.258 4.264 4.527 -0.008 0.000 0.296 16 F C 2.169 177.931 175.800 -0.064 0.000 1.144 16 F CA 1.751 59.725 58.000 -0.043 0.000 1.185 16 F CB -1.058 37.978 39.000 0.060 0.000 0.961 16 F HN 0.230 nan 8.300 nan 0.000 0.485 17 Q N 0.178 119.875 119.800 -0.171 0.000 2.536 17 Q HA -0.124 4.211 4.340 -0.009 0.000 0.207 17 Q C 1.176 177.028 176.000 -0.246 0.000 0.940 17 Q CA 0.486 56.118 55.803 -0.284 0.000 1.020 17 Q CB -0.201 28.420 28.738 -0.195 0.000 1.019 17 Q HN 0.519 nan 8.270 nan 0.000 0.554 18 Q N -2.429 117.204 119.800 -0.278 0.000 2.519 18 Q HA 0.127 4.461 4.340 -0.009 0.000 0.248 18 Q C 1.187 177.051 176.000 -0.226 0.000 0.804 18 Q CA 0.340 55.954 55.803 -0.315 0.000 0.979 18 Q CB -0.004 28.432 28.738 -0.502 0.000 1.282 18 Q HN 0.449 nan 8.270 nan 0.000 0.558 19 F N 1.313 121.162 119.950 -0.169 0.000 2.407 19 F HA -0.019 4.503 4.527 -0.007 0.000 0.299 19 F C 2.502 178.252 175.800 -0.084 0.000 1.097 19 F CA 0.421 58.333 58.000 -0.147 0.000 1.422 19 F CB 0.237 39.179 39.000 -0.097 0.000 1.067 19 F HN 0.003 nan 8.300 nan 0.000 0.539 20 R N 1.052 121.575 120.500 0.039 0.000 2.082 20 R HA -0.162 4.172 4.340 -0.009 0.000 0.234 20 R C 2.212 178.486 176.300 -0.044 0.000 1.136 20 R CA 1.393 57.448 56.100 -0.075 0.000 0.935 20 R CB -0.434 29.692 30.300 -0.291 0.000 0.842 20 R HN 0.197 nan 8.270 nan 0.000 0.430 21 K N 0.307 120.666 120.400 -0.069 0.000 2.113 21 K HA -0.100 4.214 4.320 -0.009 0.000 0.208 21 K C 2.070 178.655 176.600 -0.025 0.000 1.047 21 K CA 1.688 57.942 56.287 -0.056 0.000 0.928 21 K CB -0.282 32.173 32.500 -0.075 0.000 0.716 21 K HN 0.175 nan 8.250 nan 0.000 0.446 22 S N 1.019 116.718 115.700 -0.003 0.000 2.294 22 S HA -0.027 4.437 4.470 -0.009 0.000 0.203 22 S C 0.944 175.558 174.600 0.024 0.000 1.022 22 S CA 0.327 58.533 58.200 0.011 0.000 0.955 22 S CB -0.162 63.052 63.200 0.024 0.000 0.943 22 S HN 0.077 nan 8.310 nan 0.000 0.472 23 K N 2.717 123.144 120.400 0.045 0.000 2.174 23 K HA 0.192 4.507 4.320 -0.009 0.000 0.275 23 K C 0.579 177.218 176.600 0.064 0.000 1.015 23 K CA -0.163 56.154 56.287 0.050 0.000 0.933 23 K CB 0.680 33.214 32.500 0.057 0.000 1.025 23 K HN 0.502 nan 8.250 nan 0.000 0.463 24 E N 1.467 121.697 120.200 0.050 0.000 2.473 24 E HA 0.072 4.416 4.350 -0.009 0.000 0.204 24 E C 0.022 176.652 176.600 0.052 0.000 0.994 24 E CA -0.108 56.324 56.400 0.053 0.000 0.945 24 E CB 0.159 29.880 29.700 0.036 0.000 0.990 24 E HN 0.506 nan 8.360 nan 0.000 0.493 25 N N 1.504 120.226 118.700 0.036 0.000 2.295 25 N HA 0.073 4.807 4.740 -0.009 0.000 0.273 25 N C 0.001 175.513 175.510 0.004 0.000 1.318 25 N CA -0.394 52.656 53.050 0.000 0.000 0.935 25 N CB 0.187 38.665 38.487 -0.015 0.000 1.061 25 N HN 0.029 nan 8.380 nan 0.000 0.462 26 N N 1.623 120.294 118.700 -0.048 0.000 2.472 26 N HA 0.233 4.968 4.740 -0.009 0.000 0.277 26 N C -0.733 174.843 175.510 0.111 0.000 1.081 26 N CA 0.052 53.082 53.050 -0.032 0.000 0.973 26 N CB 1.277 39.656 38.487 -0.179 0.000 1.105 26 N HN 0.409 nan 8.380 nan 0.000 0.470 27 I N -0.857 119.838 120.570 0.207 0.000 2.420 27 I HA 0.510 4.675 4.170 -0.009 0.000 0.282 27 I C -1.386 174.978 176.117 0.411 0.000 1.019 27 I CA -0.852 60.634 61.300 0.309 0.000 1.130 27 I CB 0.774 38.962 38.000 0.312 0.000 1.262 27 I HN 0.323 nan 8.210 nan 0.000 0.454 28 F N 8.433 128.513 119.950 0.217 0.000 2.507 28 F HA 0.749 5.270 4.527 -0.009 0.000 0.325 28 F C -1.280 174.673 175.800 0.255 0.000 1.116 28 F CA -0.641 57.437 58.000 0.131 0.000 0.930 28 F CB 1.636 40.699 39.000 0.105 0.000 1.146 28 F HN 0.617 nan 8.300 nan 0.000 0.447 29 Y N 1.141 121.157 120.300 -0.474 0.000 2.705 29 Y HA 0.585 5.130 4.550 -0.009 0.000 0.332 29 Y C -1.411 174.357 175.900 -0.220 0.000 1.221 29 Y CA -1.545 56.406 58.100 -0.248 0.000 1.059 29 Y CB 1.274 39.763 38.460 0.048 0.000 1.298 29 Y HN 0.276 nan 8.280 nan 0.000 0.459 30 S N 3.381 119.279 115.700 0.330 0.000 2.505 30 S HA 0.333 4.798 4.470 -0.009 0.000 0.280 30 S C -1.839 172.906 174.600 0.241 0.000 1.197 30 S CA -1.883 56.417 58.200 0.167 0.000 1.138 30 S CB 0.358 63.652 63.200 0.157 0.000 1.010 30 S HN 0.575 nan 8.310 nan 0.000 0.480 31 P HA -0.188 nan 4.420 nan 0.000 0.216 31 P C 1.520 178.977 177.300 0.262 0.000 1.167 31 P CA 0.984 64.264 63.100 0.301 0.000 0.914 31 P CB 0.102 31.897 31.700 0.158 0.000 0.793 32 I N -0.206 120.456 120.570 0.154 0.000 2.099 32 I HA -0.237 3.928 4.170 -0.009 0.000 0.239 32 I C 2.720 179.002 176.117 0.276 0.000 1.066 32 I CA 1.812 63.236 61.300 0.207 0.000 1.324 32 I CB -1.320 36.765 38.000 0.142 0.000 1.037 32 I HN -0.053 nan 8.210 nan 0.000 0.401 33 S N 0.214 116.034 115.700 0.200 0.000 2.377 33 S HA -0.276 4.188 4.470 -0.009 0.000 0.224 33 S C 2.181 176.942 174.600 0.268 0.000 1.042 33 S CA 2.326 60.671 58.200 0.242 0.000 1.086 33 S CB -0.679 62.671 63.200 0.250 0.000 0.995 33 S HN 0.399 nan 8.310 nan 0.000 0.428 34 I N 1.261 122.007 120.570 0.292 0.000 2.068 34 I HA -0.284 3.881 4.170 -0.009 0.000 0.238 34 I C 2.706 178.859 176.117 0.059 0.000 1.046 34 I CA 2.108 63.519 61.300 0.185 0.000 1.306 34 I CB -0.990 37.103 38.000 0.156 0.000 1.023 34 I HN 0.446 nan 8.210 nan 0.000 0.399 35 T N -0.449 114.148 114.554 0.072 0.000 2.685 35 T HA -0.285 4.060 4.350 -0.009 0.000 0.268 35 T C 1.978 176.632 174.700 -0.076 0.000 1.034 35 T CA 1.929 64.043 62.100 0.024 0.000 1.149 35 T CB -0.864 68.242 68.868 0.396 0.000 0.860 35 T HN 0.581 nan 8.240 nan 0.000 0.449 36 S N 2.520 118.202 115.700 -0.029 0.000 2.345 36 S HA 0.059 4.523 4.470 -0.009 0.000 0.220 36 S C 2.467 176.751 174.600 -0.527 0.000 1.031 36 S CA 0.969 58.850 58.200 -0.532 0.000 0.996 36 S CB -0.855 62.448 63.200 0.172 0.000 0.882 36 S HN 0.597 nan 8.310 nan 0.000 0.445 37 A N 1.132 123.830 122.820 -0.203 0.000 2.186 37 A HA 0.161 4.476 4.320 -0.009 0.000 0.219 37 A C 2.238 179.690 177.584 -0.220 0.000 1.159 37 A CA 1.233 53.169 52.037 -0.168 0.000 0.680 37 A CB -0.682 18.328 19.000 0.017 0.000 0.787 37 A HN 0.624 nan 8.150 nan 0.000 0.467 38 L N -1.920 119.150 121.223 -0.255 0.000 2.253 38 L HA 0.056 4.390 4.340 -0.009 0.000 0.205 38 L C 2.728 179.453 176.870 -0.241 0.000 1.078 38 L CA 0.811 55.532 54.840 -0.197 0.000 0.805 38 L CB -0.652 41.300 42.059 -0.179 0.000 0.963 38 L HN 0.469 nan 8.230 nan 0.000 0.459 39 G N 0.268 108.802 108.800 -0.444 0.000 2.422 39 G HA2 -0.296 3.659 3.960 -0.009 0.000 0.218 39 G HA3 -0.296 3.659 3.960 -0.009 0.000 0.218 39 G C 1.615 176.251 174.900 -0.439 0.000 1.146 39 G CA 0.726 45.538 45.100 -0.480 0.000 0.769 39 G HN 0.261 nan 8.290 nan 0.000 0.547 40 M N 0.294 119.322 119.600 -0.954 0.000 2.117 40 M HA -0.028 4.446 4.480 -0.009 0.000 0.262 40 M C 2.337 178.597 176.300 -0.066 0.000 1.065 40 M CA 1.478 56.383 55.300 -0.658 0.000 1.114 40 M CB -0.198 32.008 32.600 -0.658 0.000 1.361 40 M HN 0.073 nan 8.290 nan 0.000 0.408 41 V N 1.109 120.970 119.914 -0.087 0.000 2.323 41 V HA -0.232 3.882 4.120 -0.009 0.000 0.244 41 V C 2.483 178.605 176.094 0.047 0.000 1.041 41 V CA 1.544 63.857 62.300 0.023 0.000 1.025 41 V CB -0.604 31.189 31.823 -0.049 0.000 0.656 41 V HN 0.656 nan 8.190 nan 0.000 0.451 42 L N -0.231 121.004 121.223 0.020 0.000 2.137 42 L HA -0.225 4.110 4.340 -0.009 0.000 0.213 42 L C 2.102 179.055 176.870 0.138 0.000 1.085 42 L CA 1.880 56.762 54.840 0.069 0.000 0.760 42 L CB -0.685 41.427 42.059 0.087 0.000 0.893 42 L HN 0.225 nan 8.230 nan 0.000 0.434 43 L N -0.260 121.102 121.223 0.231 0.000 1.944 43 L HA -0.194 4.140 4.340 -0.009 0.000 0.218 43 L C 2.078 179.065 176.870 0.196 0.000 1.075 43 L CA 1.746 56.724 54.840 0.229 0.000 0.767 43 L CB -1.279 40.984 42.059 0.340 0.000 0.890 43 L HN 0.517 nan 8.230 nan 0.000 0.434 44 G N -0.879 108.040 108.800 0.199 0.000 3.295 44 G HA2 0.338 4.293 3.960 -0.009 0.000 0.231 44 G HA3 0.338 4.293 3.960 -0.009 0.000 0.231 44 G C 0.060 174.864 174.900 -0.161 0.000 1.277 44 G CA 0.422 45.380 45.100 -0.236 0.000 1.013 44 G HN 0.379 nan 8.290 nan 0.000 0.509 45 A N 0.721 123.510 122.820 -0.051 0.000 2.355 45 A HA 0.808 5.123 4.320 -0.009 0.000 0.317 45 A C -0.089 177.480 177.584 -0.024 0.000 1.094 45 A CA -0.802 51.204 52.037 -0.053 0.000 0.764 45 A CB 1.665 20.639 19.000 -0.044 0.000 1.230 45 A HN 0.280 nan 8.150 nan 0.000 0.448 46 K N 1.700 122.081 120.400 -0.032 0.000 2.444 46 K HA 0.710 5.024 4.320 -0.009 0.000 0.252 46 K C -1.192 175.398 176.600 -0.018 0.000 0.993 46 K CA -0.871 55.406 56.287 -0.017 0.000 0.847 46 K CB 1.289 33.778 32.500 -0.019 0.000 1.340 46 K HN 0.634 nan 8.250 nan 0.000 0.446 47 D N 0.306 120.700 120.400 -0.010 0.000 3.856 47 D HA -0.225 4.409 4.640 -0.009 0.000 0.276 47 D C 0.747 177.042 176.300 -0.009 0.000 2.073 47 D CA 0.991 54.985 54.000 -0.010 0.000 1.163 47 D CB -0.470 40.322 40.800 -0.014 0.000 0.937 47 D HN 0.827 nan 8.370 nan 0.000 1.140 48 N N -0.477 118.217 118.700 -0.010 0.000 2.132 48 N HA -0.160 4.575 4.740 -0.009 0.000 0.191 48 N C 1.450 176.953 175.510 -0.012 0.000 1.015 48 N CA 2.879 55.923 53.050 -0.009 0.000 0.864 48 N CB -0.291 38.191 38.487 -0.009 0.000 1.006 48 N HN 0.422 nan 8.380 nan 0.000 0.430 49 T N -0.463 114.079 114.554 -0.020 0.000 2.665 49 T HA -0.170 4.174 4.350 -0.009 0.000 0.268 49 T C 1.772 176.456 174.700 -0.028 0.000 1.035 49 T CA 1.741 63.822 62.100 -0.032 0.000 1.151 49 T CB -0.648 68.189 68.868 -0.051 0.000 0.862 49 T HN 0.464 nan 8.240 nan 0.000 0.438 50 A N 0.540 123.350 122.820 -0.017 0.000 2.016 50 A HA -0.011 4.303 4.320 -0.009 0.000 0.217 50 A C 2.224 179.814 177.584 0.011 0.000 1.162 50 A CA 1.129 53.167 52.037 0.001 0.000 0.662 50 A CB -0.526 18.482 19.000 0.012 0.000 0.812 50 A HN 0.514 nan 8.150 nan 0.000 0.450 51 Q N -0.534 119.267 119.800 0.002 0.000 2.119 51 Q HA -0.194 4.141 4.340 -0.009 0.000 0.201 51 Q C 2.120 178.113 176.000 -0.012 0.000 0.972 51 Q CA 1.327 57.130 55.803 0.001 0.000 0.847 51 Q CB -0.069 28.667 28.738 -0.004 0.000 0.903 51 Q HN 0.754 nan 8.270 nan 0.000 0.433 52 Q N 0.447 120.238 119.800 -0.014 0.000 1.921 52 Q HA -0.203 4.131 4.340 -0.009 0.000 0.208 52 Q C 2.246 178.221 176.000 -0.041 0.000 0.994 52 Q CA 1.430 57.220 55.803 -0.022 0.000 0.857 52 Q CB -0.678 28.060 28.738 -0.000 0.000 0.925 52 Q HN 0.428 nan 8.270 nan 0.000 0.421 53 I N 1.041 121.592 120.570 -0.032 0.000 2.161 53 I HA -0.386 3.778 4.170 -0.009 0.000 0.246 53 I C 2.481 178.544 176.117 -0.090 0.000 1.048 53 I CA 1.845 63.110 61.300 -0.058 0.000 1.314 53 I CB -0.405 37.585 38.000 -0.017 0.000 1.014 53 I HN 0.214 nan 8.210 nan 0.000 0.418 54 K N 0.920 121.322 120.400 0.003 0.000 2.026 54 K HA -0.229 4.086 4.320 -0.009 0.000 0.208 54 K C 2.010 178.567 176.600 -0.072 0.000 1.048 54 K CA 1.962 58.286 56.287 0.063 0.000 0.929 54 K CB -0.165 32.394 32.500 0.097 0.000 0.713 54 K HN 0.358 nan 8.250 nan 0.000 0.439 55 K N 0.278 120.617 120.400 -0.102 0.000 2.025 55 K HA -0.068 4.247 4.320 -0.009 0.000 0.207 55 K C 1.724 178.140 176.600 -0.307 0.000 1.049 55 K CA 1.527 57.706 56.287 -0.180 0.000 0.933 55 K CB -0.731 31.690 32.500 -0.132 0.000 0.714 55 K HN -0.096 nan 8.250 nan 0.000 0.438 56 V N 0.817 120.602 119.914 -0.215 0.000 2.332 56 V HA -0.164 3.951 4.120 -0.009 0.000 0.248 56 V C 1.720 177.736 176.094 -0.130 0.000 1.055 56 V CA 1.450 63.663 62.300 -0.145 0.000 1.038 56 V CB -0.434 31.341 31.823 -0.080 0.000 0.651 56 V HN 0.278 nan 8.190 nan 0.000 0.450 57 L N -0.261 120.698 121.223 -0.441 0.000 2.629 57 L HA 0.272 4.607 4.340 -0.009 0.000 0.230 57 L C 0.974 177.531 176.870 -0.522 0.000 1.151 57 L CA 0.341 54.701 54.840 -0.800 0.000 0.924 57 L CB -1.699 39.312 42.059 -1.748 0.000 1.137 57 L HN 0.475 nan 8.230 nan 0.000 0.457 58 H N -2.324 116.567 119.070 -0.297 0.000 2.741 58 H HA -0.254 4.297 4.556 -0.009 0.000 0.305 58 H C 1.056 176.401 175.328 0.029 0.000 1.169 58 H CA 0.543 56.537 56.048 -0.090 0.000 1.144 58 H CB -1.235 28.519 29.762 -0.014 0.000 1.397 58 H HN 0.203 nan 8.280 nan 0.000 0.409 59 F N 0.757 120.733 119.950 0.042 0.000 2.147 59 F HA 0.000 4.522 4.527 -0.008 0.000 0.291 59 F C 1.746 177.547 175.800 0.001 0.000 1.093 59 F CA 0.747 58.754 58.000 0.012 0.000 1.263 59 F CB -0.225 38.757 39.000 -0.031 0.000 1.036 59 F HN 0.018 nan 8.300 nan 0.000 0.481 60 D N 0.998 121.514 120.400 0.193 0.000 2.688 60 D HA 0.231 4.866 4.640 -0.009 0.000 0.228 60 D C -0.200 176.139 176.300 0.065 0.000 1.116 60 D CA 0.446 54.503 54.000 0.095 0.000 1.023 60 D CB -0.148 40.686 40.800 0.057 0.000 1.100 60 D HN 0.222 nan 8.370 nan 0.000 0.487 82 H N -1.137 117.563 119.070 -0.617 0.000 2.551 82 H HA 0.209 4.760 4.556 -0.009 0.000 0.271 82 H C 1.637 176.845 175.328 -0.201 0.000 0.984 82 H CA 0.891 56.607 56.048 -0.553 0.000 1.164 82 H CB 0.487 29.520 29.762 -1.215 0.000 1.437 82 H HN 0.766 nan 8.280 nan 0.000 0.550 83 H N 1.456 120.550 119.070 0.040 0.000 2.256 83 H HA -0.142 4.409 4.556 -0.009 0.000 0.299 83 H C 1.981 177.374 175.328 0.107 0.000 1.071 83 H CA 0.995 57.187 56.048 0.240 0.000 1.280 83 H CB 0.218 30.068 29.762 0.147 0.000 1.370 83 H HN 0.216 nan 8.280 nan 0.000 0.490 84 Q N 0.681 120.552 119.800 0.119 0.000 2.077 84 Q HA -0.160 4.174 4.340 -0.009 0.000 0.206 84 Q C 2.032 177.998 176.000 -0.056 0.000 0.989 84 Q CA 1.631 57.426 55.803 -0.015 0.000 0.853 84 Q CB -0.617 28.059 28.738 -0.104 0.000 0.907 84 Q HN 0.421 nan 8.270 nan 0.000 0.418 85 F N 0.834 120.731 119.950 -0.089 0.000 2.373 85 F HA -0.222 4.300 4.527 -0.010 0.000 0.300 85 F C 2.453 178.221 175.800 -0.052 0.000 1.080 85 F CA 1.337 59.306 58.000 -0.052 0.000 1.417 85 F CB 0.174 39.162 39.000 -0.021 0.000 1.070 85 F HN 0.217 nan 8.300 nan 0.000 0.546 86 Q N 0.818 120.702 119.800 0.140 0.000 2.324 86 Q HA -0.125 4.209 4.340 -0.009 0.000 0.207 86 Q C 2.225 178.234 176.000 0.016 0.000 0.928 86 Q CA 0.788 56.635 55.803 0.073 0.000 0.890 86 Q CB -0.065 28.773 28.738 0.166 0.000 1.001 86 Q HN 0.481 nan 8.270 nan 0.000 0.517 87 K N 0.220 120.628 120.400 0.015 0.000 2.062 87 K HA -0.083 4.232 4.320 -0.009 0.000 0.205 87 K C 1.975 178.501 176.600 -0.123 0.000 1.051 87 K CA 0.858 57.124 56.287 -0.034 0.000 0.941 87 K CB -0.144 32.354 32.500 -0.003 0.000 0.719 87 K HN 0.159 nan 8.250 nan 0.000 0.440 88 L N 1.376 122.487 121.223 -0.188 0.000 2.056 88 L HA -0.082 4.253 4.340 -0.009 0.000 0.207 88 L C 2.535 179.049 176.870 -0.594 0.000 1.078 88 L CA 1.236 55.843 54.840 -0.388 0.000 0.749 88 L CB -0.995 40.826 42.059 -0.395 0.000 0.901 88 L HN 0.330 nan 8.230 nan 0.000 0.433 89 L N -0.155 120.889 121.223 -0.300 0.000 1.970 89 L HA -0.288 4.046 4.340 -0.009 0.000 0.212 89 L C 2.682 179.459 176.870 -0.156 0.000 1.071 89 L CA 2.294 57.027 54.840 -0.178 0.000 0.751 89 L CB -0.551 41.553 42.059 0.075 0.000 0.889 89 L HN 0.410 nan 8.230 nan 0.000 0.432 90 T N -2.983 111.520 114.554 -0.085 0.000 2.760 90 T HA -0.302 4.043 4.350 -0.009 0.000 0.269 90 T C 1.507 176.193 174.700 -0.024 0.000 1.047 90 T CA 1.521 63.602 62.100 -0.031 0.000 1.139 90 T CB -0.447 68.404 68.868 -0.028 0.000 0.855 90 T HN 0.371 nan 8.240 nan 0.000 0.471 91 E N 1.525 121.655 120.200 -0.117 0.000 2.005 91 E HA -0.129 4.216 4.350 -0.009 0.000 0.198 91 E C 1.793 178.508 176.600 0.192 0.000 1.010 91 E CA 1.606 57.990 56.400 -0.026 0.000 0.825 91 E CB -0.787 28.822 29.700 -0.152 0.000 0.769 91 E HN 0.711 nan 8.360 nan 0.000 0.456 92 F N 0.393 120.418 119.950 0.125 0.000 2.287 92 F HA -0.169 4.352 4.527 -0.010 0.000 0.301 92 F C 1.699 177.631 175.800 0.219 0.000 1.069 92 F CA 0.234 58.344 58.000 0.183 0.000 1.372 92 F CB -0.284 38.764 39.000 0.079 0.000 1.056 92 F HN 0.125 nan 8.300 nan 0.000 0.523 93 N N 0.843 119.712 118.700 0.282 0.000 2.461 93 N HA -0.069 4.665 4.740 -0.009 0.000 0.188 93 N C 0.591 176.188 175.510 0.145 0.000 1.134 93 N CA 0.355 53.523 53.050 0.196 0.000 0.878 93 N CB -0.214 38.349 38.487 0.126 0.000 0.972 93 N HN 0.312 nan 8.380 nan 0.000 0.456 94 K N 1.304 121.797 120.400 0.154 0.000 2.383 94 K HA 0.127 4.442 4.320 -0.009 0.000 0.286 94 K C -0.499 176.128 176.600 0.046 0.000 1.051 94 K CA -0.020 56.320 56.287 0.089 0.000 0.974 94 K CB 0.530 33.083 32.500 0.090 0.000 0.968 94 K HN -0.254 nan 8.250 nan 0.000 0.475 95 S N 3.252 118.960 115.700 0.013 0.000 2.780 95 S HA -0.034 4.431 4.470 -0.009 0.000 0.339 95 S C -0.070 174.482 174.600 -0.081 0.000 1.183 95 S CA 0.323 58.506 58.200 -0.029 0.000 1.358 95 S CB -0.220 62.968 63.200 -0.021 0.000 1.167 95 S HN 0.677 nan 8.310 nan 0.000 0.556 96 T N 1.523 115.971 114.554 -0.178 0.000 2.912 96 T HA 0.317 4.661 4.350 -0.009 0.000 0.299 96 T C 0.599 175.097 174.700 -0.337 0.000 1.052 96 T CA -0.914 61.026 62.100 -0.267 0.000 0.996 96 T CB 1.089 69.728 68.868 -0.382 0.000 1.070 96 T HN 0.524 nan 8.240 nan 0.000 0.465 97 D N 2.976 123.238 120.400 -0.230 0.000 2.194 97 D HA 0.032 4.666 4.640 -0.009 0.000 0.204 97 D C 2.157 178.325 176.300 -0.220 0.000 0.964 97 D CA 1.186 55.075 54.000 -0.184 0.000 0.846 97 D CB -0.818 39.922 40.800 -0.100 0.000 0.962 97 D HN 0.576 nan 8.370 nan 0.000 0.490 98 A N -0.207 122.473 122.820 -0.233 0.000 2.001 98 A HA -0.158 4.156 4.320 -0.009 0.000 0.224 98 A C 0.963 178.511 177.584 -0.060 0.000 1.203 98 A CA 2.465 54.437 52.037 -0.108 0.000 0.667 98 A CB -0.743 18.238 19.000 -0.032 0.000 0.823 98 A HN 0.666 nan 8.150 nan 0.000 0.473 99 Y N -4.229 115.990 120.300 -0.136 0.000 2.942 99 Y HA 0.582 5.126 4.550 -0.009 0.000 0.254 99 Y C -0.568 175.169 175.900 -0.271 0.000 2.044 99 Y CA -0.633 57.265 58.100 -0.336 0.000 1.022 99 Y CB 0.483 38.687 38.460 -0.427 0.000 2.648 99 Y HN 0.251 nan 8.280 nan 0.000 0.369 100 E N 0.923 121.189 120.200 0.110 0.000 3.311 100 E HA 0.455 4.800 4.350 -0.009 0.000 0.384 100 E C -2.389 174.346 176.600 0.224 0.000 0.981 100 E CA -0.735 55.740 56.400 0.125 0.000 0.754 100 E CB 0.365 30.062 29.700 -0.006 0.000 1.369 100 E HN 0.887 nan 8.360 nan 0.000 0.448 101 L N 1.152 122.621 121.223 0.410 0.000 2.362 101 L HA 0.816 5.150 4.340 -0.009 0.000 0.271 101 L C -0.660 176.408 176.870 0.331 0.000 1.002 101 L CA -0.918 54.182 54.840 0.434 0.000 0.818 101 L CB 1.758 44.069 42.059 0.420 0.000 1.298 101 L HN 0.315 nan 8.230 nan 0.000 0.420 102 K N 4.353 124.960 120.400 0.345 0.000 2.575 102 K HA 0.533 4.847 4.320 -0.009 0.000 0.236 102 K C -1.004 175.711 176.600 0.193 0.000 0.976 102 K CA -0.177 56.239 56.287 0.216 0.000 0.985 102 K CB 1.451 34.035 32.500 0.141 0.000 1.198 102 K HN 0.738 nan 8.250 nan 0.000 0.464 103 I N 2.126 122.797 120.570 0.168 0.000 2.291 103 I HA 0.224 4.389 4.170 -0.009 0.000 0.292 103 I C 0.397 176.608 176.117 0.157 0.000 1.064 103 I CA -0.743 60.656 61.300 0.165 0.000 1.269 103 I CB 1.120 39.232 38.000 0.187 0.000 1.418 103 I HN 0.360 nan 8.210 nan 0.000 0.485 104 A N 5.930 128.842 122.820 0.154 0.000 2.621 104 A HA 0.338 4.652 4.320 -0.009 0.000 0.329 104 A C -0.066 177.795 177.584 0.462 0.000 1.458 104 A CA -0.426 51.751 52.037 0.234 0.000 1.052 104 A CB -0.465 18.568 19.000 0.055 0.000 1.142 104 A HN 0.819 nan 8.150 nan 0.000 0.523 105 N N 1.913 120.897 118.700 0.473 0.000 2.707 105 N HA 0.325 5.059 4.740 -0.009 0.000 0.235 105 N C -0.658 175.017 175.510 0.274 0.000 1.028 105 N CA -0.212 53.034 53.050 0.327 0.000 0.906 105 N CB 0.756 39.374 38.487 0.220 0.000 1.131 105 N HN 0.663 nan 8.380 nan 0.000 0.509 106 K N 2.346 122.865 120.400 0.199 0.000 2.443 106 K HA 0.463 4.778 4.320 -0.009 0.000 0.251 106 K C -1.630 175.031 176.600 0.102 0.000 0.972 106 K CA -0.741 55.544 56.287 -0.004 0.000 0.833 106 K CB 1.449 33.670 32.500 -0.465 0.000 1.317 106 K HN 0.105 nan 8.250 nan 0.000 0.441 107 L N 3.130 124.313 121.223 -0.066 0.000 2.307 107 L HA 0.518 4.852 4.340 -0.009 0.000 0.284 107 L C -1.468 175.336 176.870 -0.109 0.000 1.023 107 L CA -0.273 54.572 54.840 0.009 0.000 0.810 107 L CB 0.828 42.836 42.059 -0.084 0.000 1.231 107 L HN 0.539 nan 8.230 nan 0.000 0.423 108 F N 2.809 122.724 119.950 -0.059 0.000 2.500 108 F HA 0.653 5.175 4.527 -0.009 0.000 0.349 108 F C 0.705 176.602 175.800 0.162 0.000 1.127 108 F CA -0.706 57.286 58.000 -0.013 0.000 0.998 108 F CB 1.735 40.788 39.000 0.088 0.000 1.237 108 F HN 0.497 nan 8.300 nan 0.000 0.439 109 G N 1.222 110.107 108.800 0.142 0.000 2.597 109 G HA2 0.501 4.455 3.960 -0.009 0.000 0.317 109 G HA3 0.501 4.455 3.960 -0.009 0.000 0.317 109 G C -1.102 173.802 174.900 0.007 0.000 1.230 109 G CA -0.616 44.640 45.100 0.260 0.000 0.996 109 G HN 0.413 nan 8.290 nan 0.000 0.490 110 E N -0.295 119.995 120.200 0.150 0.000 2.354 110 E HA 0.178 4.523 4.350 -0.009 0.000 0.269 110 E C 1.434 178.130 176.600 0.160 0.000 1.036 110 E CA -0.213 56.249 56.400 0.103 0.000 0.876 110 E CB 0.986 30.901 29.700 0.359 0.000 1.009 110 E HN 0.463 nan 8.360 nan 0.000 0.416 111 K N 1.935 122.365 120.400 0.050 0.000 2.015 111 K HA -0.274 4.040 4.320 -0.009 0.000 0.216 111 K C 1.892 178.559 176.600 0.112 0.000 1.052 111 K CA 2.178 58.505 56.287 0.067 0.000 0.937 111 K CB -1.226 31.284 32.500 0.017 0.000 0.719 111 K HN 0.777 nan 8.250 nan 0.000 0.446 112 T N -0.462 114.146 114.554 0.091 0.000 2.736 112 T HA -0.287 4.058 4.350 -0.009 0.000 0.265 112 T C 0.513 175.160 174.700 -0.088 0.000 1.031 112 T CA 1.238 63.333 62.100 -0.009 0.000 1.155 112 T CB -0.864 67.966 68.868 -0.064 0.000 0.849 112 T HN 0.219 nan 8.240 nan 0.000 0.471 113 Y N 1.288 121.545 120.300 -0.072 0.000 2.436 113 Y HA 0.546 5.090 4.550 -0.009 0.000 0.343 113 Y C 0.236 175.960 175.900 -0.293 0.000 1.008 113 Y CA -1.582 56.390 58.100 -0.213 0.000 1.241 113 Y CB 0.318 38.599 38.460 -0.298 0.000 1.153 113 Y HN 0.103 nan 8.280 nan 0.000 0.521 114 L N 4.559 125.684 121.223 -0.164 0.000 2.326 114 L HA 0.332 4.667 4.340 -0.009 0.000 0.278 114 L C -0.752 175.985 176.870 -0.222 0.000 1.092 114 L CA -0.122 54.658 54.840 -0.100 0.000 0.810 114 L CB 0.063 42.094 42.059 -0.047 0.000 1.153 114 L HN 0.380 nan 8.230 nan 0.000 0.439 115 F N 3.707 123.689 119.950 0.053 0.000 2.415 115 F HA 0.337 4.858 4.527 -0.010 0.000 0.348 115 F C -0.011 175.833 175.800 0.073 0.000 1.119 115 F CA -0.961 57.081 58.000 0.071 0.000 1.069 115 F CB 1.016 40.078 39.000 0.104 0.000 1.124 115 F HN 0.107 nan 8.300 nan 0.000 0.472 116 L N 3.510 124.876 121.223 0.238 0.000 2.584 116 L HA -0.044 4.291 4.340 -0.009 0.000 0.272 116 L C 1.571 178.561 176.870 0.201 0.000 1.195 116 L CA 0.434 55.379 54.840 0.174 0.000 0.920 116 L CB 0.103 42.248 42.059 0.143 0.000 1.173 116 L HN 0.636 nan 8.230 nan 0.000 0.489 117 Q N 2.151 122.026 119.800 0.125 0.000 2.152 117 Q HA -0.228 4.106 4.340 -0.009 0.000 0.206 117 Q C 1.782 177.836 176.000 0.091 0.000 0.985 117 Q CA 1.802 57.658 55.803 0.089 0.000 0.863 117 Q CB -0.064 28.704 28.738 0.050 0.000 0.904 117 Q HN 0.651 nan 8.270 nan 0.000 0.422 118 E N -1.324 118.937 120.200 0.102 0.000 2.147 118 E HA -0.250 4.094 4.350 -0.009 0.000 0.199 118 E C 1.539 178.229 176.600 0.149 0.000 1.005 118 E CA 1.406 57.867 56.400 0.101 0.000 0.810 118 E CB -0.188 29.570 29.700 0.097 0.000 0.736 118 E HN 0.488 nan 8.360 nan 0.000 0.460 119 Y N 0.904 121.242 120.300 0.064 0.000 2.117 119 Y HA -0.133 4.412 4.550 -0.009 0.000 0.277 119 Y C 2.252 178.187 175.900 0.058 0.000 1.104 119 Y CA 1.484 59.630 58.100 0.077 0.000 1.089 119 Y CB -0.809 37.727 38.460 0.126 0.000 0.999 119 Y HN -0.061 nan 8.280 nan 0.000 0.480 120 L N 0.452 121.637 121.223 -0.063 0.000 2.171 120 L HA -0.347 3.987 4.340 -0.009 0.000 0.216 120 L C 1.986 178.759 176.870 -0.162 0.000 1.084 120 L CA 1.731 56.455 54.840 -0.194 0.000 0.771 120 L CB -0.723 41.298 42.059 -0.063 0.000 0.890 120 L HN 0.299 nan 8.230 nan 0.000 0.437 121 D N -0.099 120.252 120.400 -0.081 0.000 2.084 121 D HA -0.134 4.500 4.640 -0.009 0.000 0.196 121 D C 2.265 178.511 176.300 -0.089 0.000 0.985 121 D CA 1.550 55.509 54.000 -0.069 0.000 0.826 121 D CB -0.141 40.642 40.800 -0.028 0.000 0.978 121 D HN 0.327 nan 8.370 nan 0.000 0.456 122 A N 0.704 123.489 122.820 -0.057 0.000 1.972 122 A HA -0.108 4.207 4.320 -0.009 0.000 0.219 122 A C 2.270 179.897 177.584 0.070 0.000 1.169 122 A CA 1.397 53.459 52.037 0.042 0.000 0.635 122 A CB -0.812 18.259 19.000 0.119 0.000 0.810 122 A HN 0.449 nan 8.150 nan 0.000 0.446 123 I N -2.798 117.701 120.570 -0.118 0.000 2.716 123 I HA 0.083 4.248 4.170 -0.009 0.000 0.259 123 I C 1.971 178.090 176.117 0.003 0.000 1.172 123 I CA 1.838 63.133 61.300 -0.009 0.000 1.478 123 I CB -0.097 37.740 38.000 -0.271 0.000 1.104 123 I HN 0.141 nan 8.210 nan 0.000 0.439 124 K N 2.187 122.535 120.400 -0.085 0.000 2.217 124 K HA -0.142 4.173 4.320 -0.009 0.000 0.202 124 K C 2.095 178.644 176.600 -0.084 0.000 1.051 124 K CA 1.554 57.800 56.287 -0.068 0.000 0.952 124 K CB -0.074 32.374 32.500 -0.086 0.000 0.736 124 K HN 0.504 nan 8.250 nan 0.000 0.453 125 K N -0.546 119.768 120.400 -0.144 0.000 2.020 125 K HA -0.022 4.293 4.320 -0.009 0.000 0.206 125 K C 1.642 178.044 176.600 -0.329 0.000 1.038 125 K CA 1.291 57.409 56.287 -0.283 0.000 0.947 125 K CB -0.339 31.887 32.500 -0.456 0.000 0.744 125 K HN 0.121 nan 8.250 nan 0.000 0.442 126 F N -0.573 119.250 119.950 -0.211 0.000 2.293 126 F HA -0.013 4.509 4.527 -0.008 0.000 0.297 126 F C 0.899 176.332 175.800 -0.612 0.000 1.089 126 F CA 0.587 58.334 58.000 -0.422 0.000 1.377 126 F CB 0.217 38.862 39.000 -0.591 0.000 1.051 126 F HN 0.069 nan 8.300 nan 0.000 0.511 127 Y N -0.499 119.911 120.300 0.183 0.000 2.696 127 Y HA 0.223 4.767 4.550 -0.009 0.000 0.260 127 Y C 0.388 176.331 175.900 0.071 0.000 1.165 127 Y CA -1.159 57.012 58.100 0.118 0.000 1.189 127 Y CB -0.790 37.715 38.460 0.075 0.000 1.180 127 Y HN -0.067 nan 8.280 nan 0.000 0.538 128 Q N 0.075 119.931 119.800 0.093 0.000 2.299 128 Q HA -0.256 4.079 4.340 -0.009 0.000 0.291 128 Q C 0.354 176.412 176.000 0.097 0.000 1.133 128 Q CA 1.715 57.559 55.803 0.067 0.000 0.941 128 Q CB -1.366 27.413 28.738 0.069 0.000 1.296 128 Q HN 0.416 nan 8.270 nan 0.000 0.531 129 T N -2.669 111.944 114.554 0.098 0.000 2.841 129 T HA 0.772 5.116 4.350 -0.009 0.000 0.296 129 T C -0.888 173.799 174.700 -0.021 0.000 1.166 129 T CA -0.140 62.007 62.100 0.077 0.000 1.007 129 T CB 1.989 70.936 68.868 0.132 0.000 1.253 129 T HN 0.031 nan 8.240 nan 0.000 0.511 130 S N 0.112 115.755 115.700 -0.096 0.000 2.685 130 S HA 0.734 5.199 4.470 -0.009 0.000 0.282 130 S C -0.417 173.996 174.600 -0.311 0.000 1.159 130 S CA -0.587 57.495 58.200 -0.197 0.000 0.833 130 S CB 1.461 64.555 63.200 -0.176 0.000 1.151 130 S HN 0.691 nan 8.310 nan 0.000 0.485 131 V N 1.454 121.133 119.914 -0.391 0.000 3.546 131 V HA 0.476 4.590 4.120 -0.009 0.000 0.296 131 V C 0.021 175.759 176.094 -0.593 0.000 1.082 131 V CA -0.063 61.908 62.300 -0.548 0.000 1.086 131 V CB 0.864 32.167 31.823 -0.866 0.000 1.174 131 V HN 0.940 nan 8.190 nan 0.000 0.464 132 E N -0.157 119.641 120.200 -0.670 0.000 2.499 132 E HA 0.279 4.623 4.350 -0.009 0.000 0.327 132 E C -1.145 175.191 176.600 -0.439 0.000 0.929 132 E CA -0.068 55.963 56.400 -0.615 0.000 0.788 132 E CB 1.164 30.277 29.700 -0.977 0.000 1.452 132 E HN 0.543 nan 8.360 nan 0.000 0.387 133 S N 2.313 117.871 115.700 -0.237 0.000 2.533 133 S HA 0.426 4.890 4.470 -0.009 0.000 0.282 133 S C -0.692 173.800 174.600 -0.181 0.000 1.304 133 S CA -0.241 57.889 58.200 -0.117 0.000 1.063 133 S CB 1.082 64.294 63.200 0.019 0.000 0.881 133 S HN 0.505 nan 8.310 nan 0.000 0.493 134 V N 3.232 122.976 119.914 -0.283 0.000 2.971 134 V HA 0.383 4.497 4.120 -0.009 0.000 0.309 134 V C -1.275 174.579 176.094 -0.400 0.000 1.130 134 V CA -1.013 61.091 62.300 -0.326 0.000 0.964 134 V CB 2.406 34.006 31.823 -0.372 0.000 1.029 134 V HN 0.773 nan 8.190 nan 0.000 0.427 135 D N 4.108 124.392 120.400 -0.193 0.000 2.455 135 D HA 0.217 4.852 4.640 -0.009 0.000 0.234 135 D C 0.752 177.067 176.300 0.024 0.000 1.224 135 D CA 0.351 54.309 54.000 -0.070 0.000 0.999 135 D CB -0.223 40.577 40.800 -0.000 0.000 1.072 135 D HN 0.517 nan 8.370 nan 0.000 0.514 136 F N 1.451 121.451 119.950 0.084 0.000 2.187 136 F HA -0.050 4.472 4.527 -0.009 0.000 0.295 136 F C 2.386 178.223 175.800 0.062 0.000 1.091 136 F CA 0.371 58.415 58.000 0.072 0.000 1.308 136 F CB 0.093 39.138 39.000 0.074 0.000 1.030 136 F HN 0.404 nan 8.300 nan 0.000 0.487 137 A N 1.243 124.222 122.820 0.266 0.000 1.827 137 A HA -0.219 4.095 4.320 -0.009 0.000 0.215 137 A C 1.955 179.610 177.584 0.118 0.000 1.212 137 A CA 2.049 54.186 52.037 0.166 0.000 0.624 137 A CB -1.060 18.021 19.000 0.135 0.000 0.853 137 A HN 0.340 nan 8.150 nan 0.000 0.450 138 N N -0.001 118.755 118.700 0.094 0.000 2.300 138 N HA 0.052 4.787 4.740 -0.009 0.000 0.179 138 N C 0.568 176.121 175.510 0.072 0.000 1.016 138 N CA 1.131 54.223 53.050 0.070 0.000 0.876 138 N CB -0.098 38.419 38.487 0.052 0.000 0.979 138 N HN 0.446 nan 8.380 nan 0.000 0.432 139 A N 1.653 124.525 122.820 0.086 0.000 3.105 139 A HA 0.323 4.637 4.320 -0.009 0.000 0.336 139 A C -1.744 175.915 177.584 0.125 0.000 1.042 139 A CA -1.137 50.951 52.037 0.085 0.000 0.851 139 A CB 0.825 19.863 19.000 0.064 0.000 1.068 139 A HN -0.044 nan 8.150 nan 0.000 0.477 140 P HA -0.126 nan 4.420 nan 0.000 0.222 140 P C 0.740 178.122 177.300 0.137 0.000 1.153 140 P CA 1.193 64.398 63.100 0.175 0.000 0.798 140 P CB 0.450 32.222 31.700 0.120 0.000 0.796 141 E N 1.485 121.743 120.200 0.097 0.000 1.999 141 E HA -0.182 4.162 4.350 -0.009 0.000 0.194 141 E C 2.177 178.828 176.600 0.084 0.000 0.995 141 E CA 0.930 57.376 56.400 0.076 0.000 0.825 141 E CB -1.655 28.080 29.700 0.058 0.000 0.777 141 E HN 0.192 nan 8.360 nan 0.000 0.459 142 E N 0.646 120.893 120.200 0.078 0.000 2.396 142 E HA -0.195 4.150 4.350 -0.009 0.000 0.200 142 E C 1.670 178.327 176.600 0.095 0.000 1.023 142 E CA 0.875 57.320 56.400 0.075 0.000 0.857 142 E CB -0.010 29.727 29.700 0.062 0.000 0.775 142 E HN 0.221 nan 8.360 nan 0.000 0.525 143 S N 0.040 115.816 115.700 0.127 0.000 2.345 143 S HA -0.100 4.364 4.470 -0.009 0.000 0.220 143 S C 1.804 176.509 174.600 0.176 0.000 1.031 143 S CA 0.682 58.989 58.200 0.179 0.000 0.996 143 S CB -0.071 63.331 63.200 0.337 0.000 0.882 143 S HN 0.289 nan 8.310 nan 0.000 0.445 144 R N 0.866 121.453 120.500 0.145 0.000 2.148 144 R HA -0.193 4.141 4.340 -0.009 0.000 0.230 144 R C 2.217 178.564 176.300 0.077 0.000 1.120 144 R CA 2.056 58.211 56.100 0.091 0.000 0.902 144 R CB -0.455 29.883 30.300 0.063 0.000 0.839 144 R HN 0.173 nan 8.270 nan 0.000 0.431 145 K N 0.684 121.130 120.400 0.077 0.000 2.148 145 K HA -0.240 4.075 4.320 -0.009 0.000 0.213 145 K C 1.988 178.650 176.600 0.103 0.000 1.050 145 K CA 1.947 58.281 56.287 0.078 0.000 0.932 145 K CB -0.171 32.372 32.500 0.071 0.000 0.717 145 K HN 0.205 nan 8.250 nan 0.000 0.462 146 K N 0.111 120.582 120.400 0.119 0.000 1.987 146 K HA -0.177 4.137 4.320 -0.009 0.000 0.216 146 K C 2.114 178.840 176.600 0.211 0.000 1.051 146 K CA 2.135 58.522 56.287 0.165 0.000 0.942 146 K CB -0.440 32.162 32.500 0.169 0.000 0.722 146 K HN 0.092 nan 8.250 nan 0.000 0.444 147 I N 1.563 122.188 120.570 0.092 0.000 2.163 147 I HA -0.310 3.854 4.170 -0.009 0.000 0.243 147 I C 1.967 178.139 176.117 0.093 0.000 1.085 147 I CA 1.200 62.423 61.300 -0.128 0.000 1.347 147 I CB -0.662 37.027 38.000 -0.519 0.000 1.044 147 I HN 0.112 nan 8.210 nan 0.000 0.408 148 N N 1.043 119.785 118.700 0.071 0.000 2.002 148 N HA -0.197 4.538 4.740 -0.009 0.000 0.199 148 N C 2.090 177.682 175.510 0.136 0.000 1.060 148 N CA 2.086 55.191 53.050 0.091 0.000 0.867 148 N CB -0.856 37.669 38.487 0.064 0.000 1.069 148 N HN 0.231 nan 8.380 nan 0.000 0.430 149 S N -0.005 115.774 115.700 0.132 0.000 2.381 149 S HA -0.234 4.230 4.470 -0.009 0.000 0.230 149 S C 1.654 176.353 174.600 0.165 0.000 1.052 149 S CA 1.573 59.848 58.200 0.125 0.000 1.068 149 S CB -0.662 62.613 63.200 0.124 0.000 0.918 149 S HN 0.574 nan 8.310 nan 0.000 0.448 150 W N 1.698 123.047 121.300 0.082 0.000 2.335 150 W HA -0.167 4.487 4.660 -0.009 0.000 0.311 150 W C 2.261 178.837 176.519 0.095 0.000 1.213 150 W CA 1.290 58.705 57.345 0.116 0.000 1.274 150 W CB -0.775 28.824 29.460 0.231 0.000 1.148 150 W HN 0.065 nan 8.180 nan 0.000 0.498 151 V N 1.109 121.176 119.914 0.255 0.000 2.407 151 V HA -0.307 3.808 4.120 -0.009 0.000 0.248 151 V C 2.109 178.123 176.094 -0.133 0.000 1.055 151 V CA 2.643 64.954 62.300 0.018 0.000 1.049 151 V CB -0.496 31.445 31.823 0.197 0.000 0.662 151 V HN 0.283 nan 8.190 nan 0.000 0.455 152 E N 0.325 120.491 120.200 -0.058 0.000 2.007 152 E HA -0.197 4.148 4.350 -0.009 0.000 0.194 152 E C 2.335 178.852 176.600 -0.139 0.000 0.999 152 E CA 1.805 58.165 56.400 -0.066 0.000 0.811 152 E CB -0.398 29.289 29.700 -0.021 0.000 0.762 152 E HN 0.764 nan 8.360 nan 0.000 0.450 153 S N 0.914 116.524 115.700 -0.149 0.000 2.402 153 S HA -0.278 4.187 4.470 -0.009 0.000 0.233 153 S C 2.002 176.446 174.600 -0.261 0.000 1.030 153 S CA 1.517 59.614 58.200 -0.171 0.000 1.003 153 S CB -0.240 62.878 63.200 -0.136 0.000 0.813 153 S HN 0.084 nan 8.310 nan 0.000 0.477 154 Q N 2.108 121.647 119.800 -0.435 0.000 2.444 154 Q HA 0.087 4.421 4.340 -0.009 0.000 0.206 154 Q C 0.667 176.493 176.000 -0.288 0.000 0.948 154 Q CA 1.114 56.608 55.803 -0.514 0.000 0.946 154 Q CB -0.174 27.887 28.738 -1.128 0.000 1.027 154 Q HN 0.794 nan 8.270 nan 0.000 0.513 155 T N -3.654 110.773 114.554 -0.211 0.000 3.633 155 T HA 0.350 4.695 4.350 -0.009 0.000 0.278 155 T C -0.104 174.462 174.700 -0.224 0.000 0.991 155 T CA -0.209 61.806 62.100 -0.141 0.000 1.036 155 T CB -0.143 68.696 68.868 -0.048 0.000 1.148 155 T HN 0.195 nan 8.240 nan 0.000 0.501 156 N N 2.504 121.078 118.700 -0.210 0.000 2.895 156 N HA -0.212 4.522 4.740 -0.009 0.000 0.237 156 N C 0.062 175.453 175.510 -0.199 0.000 0.934 156 N CA 1.790 54.701 53.050 -0.230 0.000 0.984 156 N CB -0.989 37.281 38.487 -0.361 0.000 1.089 156 N HN 0.818 nan 8.380 nan 0.000 0.604 157 E N -2.946 117.154 120.200 -0.167 0.000 2.702 157 E HA -0.205 4.139 4.350 -0.009 0.000 0.292 157 E C 0.121 176.664 176.600 -0.095 0.000 0.987 157 E CA 0.653 56.990 56.400 -0.104 0.000 0.887 157 E CB -0.919 28.733 29.700 -0.082 0.000 1.417 157 E HN 0.372 nan 8.360 nan 0.000 0.403 158 K N -0.215 120.104 120.400 -0.135 0.000 2.190 158 K HA 0.213 4.527 4.320 -0.009 0.000 0.202 158 K C 1.192 177.929 176.600 0.229 0.000 1.045 158 K CA 0.525 56.769 56.287 -0.072 0.000 0.976 158 K CB 0.377 32.591 32.500 -0.477 0.000 0.849 158 K HN 0.156 nan 8.250 nan 0.000 0.468 159 I N 3.355 124.037 120.570 0.187 0.000 2.297 159 I HA 0.057 4.222 4.170 -0.009 0.000 0.291 159 I C -0.251 175.926 176.117 0.100 0.000 1.033 159 I CA -0.188 61.236 61.300 0.207 0.000 1.253 159 I CB 0.751 38.870 38.000 0.198 0.000 1.396 159 I HN -0.176 nan 8.210 nan 0.000 0.476 160 K N 5.249 125.699 120.400 0.084 0.000 2.207 160 K HA 0.475 4.790 4.320 -0.009 0.000 0.255 160 K C -0.238 176.387 176.600 0.043 0.000 0.941 160 K CA -0.900 55.419 56.287 0.053 0.000 0.825 160 K CB 1.272 33.799 32.500 0.046 0.000 1.119 160 K HN 0.593 nan 8.250 nan 0.000 0.430 161 N N 1.483 120.208 118.700 0.041 0.000 2.708 161 N HA -0.188 4.547 4.740 -0.009 0.000 0.255 161 N C 0.579 176.108 175.510 0.030 0.000 1.046 161 N CA -0.019 53.051 53.050 0.034 0.000 0.715 161 N CB -0.862 37.641 38.487 0.027 0.000 0.895 161 N HN 0.530 nan 8.380 nan 0.000 0.545 162 L N -0.320 120.925 121.223 0.037 0.000 2.349 162 L HA -0.003 4.332 4.340 -0.009 0.000 0.220 162 L C 0.240 177.123 176.870 0.022 0.000 1.130 162 L CA 1.638 56.498 54.840 0.034 0.000 0.791 162 L CB 0.036 42.123 42.059 0.048 0.000 0.918 162 L HN 0.392 nan 8.230 nan 0.000 0.444 163 I N 0.130 120.709 120.570 0.015 0.000 2.548 163 I HA 0.298 4.462 4.170 -0.009 0.000 0.287 163 I C -2.494 173.631 176.117 0.013 0.000 1.103 163 I CA -1.673 59.631 61.300 0.008 0.000 1.049 163 I CB 2.233 40.226 38.000 -0.010 0.000 1.232 163 I HN -0.161 nan 8.210 nan 0.000 0.429 164 P HA 0.313 nan 4.420 nan 0.000 0.283 164 P C -0.944 176.364 177.300 0.013 0.000 1.271 164 P CA -0.613 62.496 63.100 0.015 0.000 0.841 164 P CB 0.700 32.409 31.700 0.014 0.000 1.122 165 E N -0.247 119.962 120.200 0.016 0.000 2.418 165 E HA 0.290 4.635 4.350 -0.009 0.000 0.261 165 E C 1.033 177.639 176.600 0.011 0.000 1.070 165 E CA 0.176 56.585 56.400 0.016 0.000 0.931 165 E CB -0.444 29.267 29.700 0.018 0.000 0.954 165 E HN 0.794 nan 8.360 nan 0.000 0.439 166 G N 1.880 110.686 108.800 0.009 0.000 2.253 166 G HA2 -0.357 3.598 3.960 -0.009 0.000 0.251 166 G HA3 -0.357 3.598 3.960 -0.009 0.000 0.251 166 G C 0.715 175.613 174.900 -0.003 0.000 0.998 166 G CA 0.528 45.631 45.100 0.005 0.000 0.621 166 G HN 0.645 nan 8.290 nan 0.000 0.524 167 N N -0.215 118.481 118.700 -0.005 0.000 2.187 167 N HA 0.090 4.825 4.740 -0.009 0.000 0.190 167 N C 0.656 176.142 175.510 -0.039 0.000 1.052 167 N CA 0.566 53.606 53.050 -0.016 0.000 0.863 167 N CB 0.078 38.559 38.487 -0.012 0.000 1.041 167 N HN 0.216 nan 8.380 nan 0.000 0.447 168 I N 2.422 122.961 120.570 -0.051 0.000 2.662 168 I HA -0.005 4.160 4.170 -0.009 0.000 0.285 168 I C 1.072 177.146 176.117 -0.072 0.000 1.161 168 I CA 0.562 61.801 61.300 -0.101 0.000 1.415 168 I CB -0.176 37.775 38.000 -0.083 0.000 1.385 168 I HN 0.146 nan 8.210 nan 0.000 0.552 169 G N 4.256 112.995 108.800 -0.102 0.000 2.511 169 G HA2 0.376 4.330 3.960 -0.009 0.000 0.316 169 G HA3 0.376 4.330 3.960 -0.009 0.000 0.316 169 G C 0.647 175.531 174.900 -0.026 0.000 1.210 169 G CA -0.347 44.724 45.100 -0.049 0.000 0.969 169 G HN 0.610 nan 8.290 nan 0.000 0.492 170 S N -0.734 114.977 115.700 0.018 0.000 2.562 170 S HA -0.006 4.459 4.470 -0.009 0.000 0.221 170 S C 0.875 175.515 174.600 0.067 0.000 0.975 170 S CA 0.169 58.406 58.200 0.061 0.000 0.918 170 S CB 0.091 63.325 63.200 0.056 0.000 0.772 170 S HN 0.398 nan 8.310 nan 0.000 0.531 171 N N 2.018 120.735 118.700 0.028 0.000 2.761 171 N HA 0.247 4.982 4.740 -0.009 0.000 0.317 171 N C -1.362 174.146 175.510 -0.003 0.000 1.546 171 N CA 0.020 53.092 53.050 0.035 0.000 1.015 171 N CB 0.740 39.243 38.487 0.027 0.000 1.343 171 N HN 0.137 nan 8.380 nan 0.000 0.504 172 T N -0.905 113.623 114.554 -0.042 0.000 2.756 172 T HA 0.236 4.580 4.350 -0.009 0.000 0.290 172 T C 1.329 176.005 174.700 -0.040 0.000 0.985 172 T CA -0.540 61.444 62.100 -0.193 0.000 0.955 172 T CB 1.486 69.972 68.868 -0.637 0.000 0.930 172 T HN 0.230 nan 8.240 nan 0.000 0.451 173 T N 2.493 117.022 114.554 -0.042 0.000 2.739 173 T HA 0.183 4.527 4.350 -0.009 0.000 0.246 173 T C 0.570 175.293 174.700 0.039 0.000 1.058 173 T CA 0.098 62.161 62.100 -0.062 0.000 1.184 173 T CB -0.049 68.695 68.868 -0.208 0.000 0.887 173 T HN 0.221 nan 8.240 nan 0.000 0.408 174 L N 0.516 121.727 121.223 -0.020 0.000 2.313 174 L HA 0.724 5.059 4.340 -0.009 0.000 0.268 174 L C -1.178 175.726 176.870 0.057 0.000 1.010 174 L CA -1.418 53.468 54.840 0.077 0.000 0.814 174 L CB 2.108 44.167 42.059 -0.000 0.000 1.304 174 L HN 0.195 nan 8.230 nan 0.000 0.441 175 V N 3.583 123.585 119.914 0.147 0.000 2.757 175 V HA 0.198 4.313 4.120 -0.009 0.000 0.262 175 V C -0.995 175.188 176.094 0.148 0.000 0.971 175 V CA -0.583 61.781 62.300 0.107 0.000 0.906 175 V CB 1.497 33.384 31.823 0.106 0.000 1.056 175 V HN 0.545 nan 8.190 nan 0.000 0.489 176 L N 6.449 127.733 121.223 0.102 0.000 2.312 176 L HA 0.543 4.878 4.340 -0.009 0.000 0.287 176 L C -0.087 176.851 176.870 0.113 0.000 1.091 176 L CA 0.459 55.364 54.840 0.108 0.000 0.846 176 L CB 1.108 43.207 42.059 0.067 0.000 1.219 176 L HN 0.367 nan 8.230 nan 0.000 0.439 177 V N 5.408 125.395 119.914 0.122 0.000 2.614 177 V HA 0.273 4.387 4.120 -0.009 0.000 0.291 177 V C 0.364 176.564 176.094 0.177 0.000 1.049 177 V CA -0.282 62.087 62.300 0.116 0.000 1.038 177 V CB 1.164 33.031 31.823 0.074 0.000 0.980 177 V HN 0.867 nan 8.190 nan 0.000 0.481 178 N N 3.394 122.196 118.700 0.170 0.000 2.711 178 N HA 0.455 5.189 4.740 -0.009 0.000 0.263 178 N C -0.335 175.199 175.510 0.039 0.000 1.667 178 N CA -0.077 53.073 53.050 0.166 0.000 0.785 178 N CB 1.163 39.804 38.487 0.258 0.000 1.231 178 N HN 0.762 nan 8.380 nan 0.000 0.503 179 A N 1.205 124.083 122.820 0.097 0.000 2.246 179 A HA 0.849 5.163 4.320 -0.009 0.000 0.291 179 A C -0.148 177.469 177.584 0.055 0.000 1.103 179 A CA -0.441 51.622 52.037 0.043 0.000 0.844 179 A CB 0.587 19.653 19.000 0.109 0.000 1.136 179 A HN 0.559 nan 8.150 nan 0.000 0.500 180 I N -1.286 119.344 120.570 0.100 0.000 2.714 180 I HA 0.441 4.605 4.170 -0.009 0.000 0.290 180 I C -2.197 174.127 176.117 0.345 0.000 1.663 180 I CA -0.435 60.977 61.300 0.187 0.000 1.011 180 I CB 1.487 39.556 38.000 0.114 0.000 1.462 180 I HN 0.862 nan 8.210 nan 0.000 0.476 181 Y N 7.623 128.071 120.300 0.246 0.000 2.553 181 Y HA 0.802 5.347 4.550 -0.009 0.000 0.347 181 Y C -2.072 174.035 175.900 0.346 0.000 1.019 181 Y CA -0.852 57.399 58.100 0.251 0.000 1.032 181 Y CB 1.942 40.447 38.460 0.075 0.000 1.284 181 Y HN 0.562 nan 8.280 nan 0.000 0.466 182 F N 4.544 123.959 119.950 -0.892 0.000 2.688 182 F HA 0.511 5.033 4.527 -0.009 0.000 0.308 182 F C -1.785 173.505 175.800 -0.850 0.000 1.117 182 F CA -0.817 56.867 58.000 -0.528 0.000 0.976 182 F CB 1.727 40.740 39.000 0.022 0.000 1.291 182 F HN 0.511 nan 8.300 nan 0.000 0.439 183 K N 3.963 123.594 120.400 -1.281 0.000 3.152 183 K HA 0.370 4.684 4.320 -0.009 0.000 0.206 183 K C -0.304 175.703 176.600 -0.989 0.000 1.284 183 K CA -0.145 55.581 56.287 -0.935 0.000 0.813 183 K CB 0.333 32.544 32.500 -0.482 0.000 1.185 183 K HN 0.962 nan 8.250 nan 0.000 0.550 184 G N 1.053 108.902 108.800 -1.586 0.000 2.712 184 G HA2 0.104 4.058 3.960 -0.009 0.000 0.258 184 G HA3 0.104 4.058 3.960 -0.009 0.000 0.258 184 G C -0.568 174.130 174.900 -0.337 0.000 1.241 184 G CA -0.134 44.388 45.100 -0.963 0.000 0.923 184 G HN 0.448 nan 8.290 nan 0.000 0.548 185 Q N -1.147 118.615 119.800 -0.065 0.000 2.375 185 Q HA 0.212 4.547 4.340 -0.009 0.000 0.271 185 Q C -1.287 174.631 176.000 -0.137 0.000 1.074 185 Q CA -0.543 55.152 55.803 -0.181 0.000 0.808 185 Q CB 2.478 31.165 28.738 -0.084 0.000 1.327 185 Q HN 0.649 nan 8.270 nan 0.000 0.441 186 W N 1.527 122.848 121.300 0.035 0.000 2.216 186 W HA 0.041 4.695 4.660 -0.010 0.000 0.326 186 W C 1.619 178.183 176.519 0.075 0.000 1.319 186 W CA -0.152 57.183 57.345 -0.016 0.000 1.213 186 W CB 0.578 30.046 29.460 0.013 0.000 1.171 186 W HN 0.833 nan 8.180 nan 0.000 0.557 187 E N 2.672 123.098 120.200 0.377 0.000 2.021 187 E HA -0.214 4.130 4.350 -0.009 0.000 0.200 187 E C 0.060 176.791 176.600 0.218 0.000 1.015 187 E CA 1.513 58.061 56.400 0.247 0.000 0.824 187 E CB 0.067 29.903 29.700 0.226 0.000 0.762 187 E HN 0.301 nan 8.360 nan 0.000 0.454 188 K N 1.605 122.145 120.400 0.233 0.000 2.250 188 K HA 0.124 4.439 4.320 -0.009 0.000 0.280 188 K C -0.175 176.579 176.600 0.256 0.000 1.098 188 K CA -0.357 56.013 56.287 0.138 0.000 0.916 188 K CB 1.238 33.730 32.500 -0.014 0.000 1.209 188 K HN 0.061 nan 8.250 nan 0.000 0.461 189 K N 1.713 122.251 120.400 0.230 0.000 2.174 189 K HA -0.017 4.297 4.320 -0.009 0.000 0.247 189 K C -0.774 176.043 176.600 0.362 0.000 1.056 189 K CA 0.623 57.099 56.287 0.314 0.000 0.799 189 K CB 0.295 32.898 32.500 0.171 0.000 1.066 189 K HN 0.284 nan 8.250 nan 0.000 0.530 190 F N 0.886 120.872 119.950 0.060 0.000 2.579 190 F HA 0.204 4.725 4.527 -0.009 0.000 0.325 190 F C -0.242 175.565 175.800 0.011 0.000 1.162 190 F CA -0.734 57.272 58.000 0.009 0.000 0.946 190 F CB 1.227 40.229 39.000 0.003 0.000 1.211 190 F HN 0.497 nan 8.300 nan 0.000 0.447 191 N N 3.108 121.846 118.700 0.064 0.000 2.418 191 N HA -0.025 4.710 4.740 -0.009 0.000 0.277 191 N C 0.814 176.368 175.510 0.073 0.000 1.317 191 N CA 0.046 53.122 53.050 0.043 0.000 0.922 191 N CB 0.568 39.045 38.487 -0.016 0.000 1.194 191 N HN 0.385 nan 8.380 nan 0.000 0.485 192 K N 1.450 121.897 120.400 0.078 0.000 2.520 192 K HA -0.215 4.100 4.320 -0.009 0.000 0.198 192 K C 0.859 177.491 176.600 0.053 0.000 1.045 192 K CA 1.296 57.626 56.287 0.071 0.000 0.934 192 K CB 0.078 32.610 32.500 0.053 0.000 0.766 192 K HN 0.562 nan 8.250 nan 0.000 0.483 193 E N 0.320 120.543 120.200 0.038 0.000 2.389 193 E HA 0.002 4.346 4.350 -0.009 0.000 0.199 193 E C 0.106 176.723 176.600 0.029 0.000 0.978 193 E CA 0.152 56.568 56.400 0.028 0.000 0.912 193 E CB 0.376 30.083 29.700 0.011 0.000 0.907 193 E HN 0.262 nan 8.360 nan 0.000 0.494 194 D N 0.414 120.830 120.400 0.027 0.000 2.494 194 D HA 0.021 4.656 4.640 -0.009 0.000 0.249 194 D C -0.621 175.718 176.300 0.066 0.000 1.223 194 D CA 0.508 54.522 54.000 0.023 0.000 0.865 194 D CB 0.221 41.011 40.800 -0.016 0.000 0.974 194 D HN -0.104 nan 8.370 nan 0.000 0.491 195 T N 1.499 116.101 114.554 0.079 0.000 2.864 195 T HA 0.335 4.680 4.350 -0.009 0.000 0.299 195 T C -0.082 174.676 174.700 0.096 0.000 1.011 195 T CA -0.957 61.204 62.100 0.102 0.000 0.975 195 T CB 1.719 70.648 68.868 0.102 0.000 0.962 195 T HN 0.007 nan 8.240 nan 0.000 0.448 196 K N 1.781 122.252 120.400 0.118 0.000 2.433 196 K HA 0.615 4.930 4.320 -0.009 0.000 0.252 196 K C -0.196 176.480 176.600 0.127 0.000 1.015 196 K CA -1.017 55.336 56.287 0.111 0.000 0.860 196 K CB 1.452 34.021 32.500 0.114 0.000 1.359 196 K HN 0.448 nan 8.250 nan 0.000 0.452 197 E N 0.154 120.420 120.200 0.111 0.000 2.468 197 E HA 0.002 4.347 4.350 -0.009 0.000 0.263 197 E C -0.639 176.044 176.600 0.139 0.000 1.192 197 E CA 0.867 57.336 56.400 0.116 0.000 1.016 197 E CB 0.495 30.253 29.700 0.098 0.000 0.980 197 E HN 0.594 nan 8.360 nan 0.000 0.467 198 E N -0.371 119.913 120.200 0.139 0.000 2.357 198 E HA 0.327 4.671 4.350 -0.009 0.000 0.264 198 E C -1.676 174.992 176.600 0.113 0.000 1.164 198 E CA -0.702 55.783 56.400 0.140 0.000 0.893 198 E CB 0.924 30.741 29.700 0.196 0.000 1.619 198 E HN 0.256 nan 8.360 nan 0.000 0.464 199 K N 1.304 121.737 120.400 0.054 0.000 2.521 199 K HA 0.337 4.652 4.320 -0.009 0.000 0.248 199 K C -1.346 175.206 176.600 -0.080 0.000 0.978 199 K CA -0.459 55.786 56.287 -0.070 0.000 0.947 199 K CB 0.876 33.115 32.500 -0.434 0.000 1.165 199 K HN 0.334 nan 8.250 nan 0.000 0.445 200 F N 2.060 121.984 119.950 -0.042 0.000 2.420 200 F HA 0.249 4.770 4.527 -0.010 0.000 0.352 200 F C -0.594 175.200 175.800 -0.010 0.000 1.108 200 F CA -0.452 57.586 58.000 0.064 0.000 1.162 200 F CB 0.586 39.690 39.000 0.172 0.000 1.118 200 F HN 0.470 nan 8.300 nan 0.000 0.510 201 W N 8.887 129.993 121.300 -0.325 0.000 2.228 201 W HA 0.343 4.997 4.660 -0.009 0.000 0.364 201 W C -1.898 174.525 176.519 -0.160 0.000 0.917 201 W CA -1.676 55.591 57.345 -0.130 0.000 1.513 201 W CB 0.263 29.641 29.460 -0.137 0.000 1.494 201 W HN 0.462 nan 8.180 nan 0.000 0.346 202 P HA -0.203 nan 4.420 nan 0.000 0.218 202 P C -0.223 177.188 177.300 0.184 0.000 1.148 202 P CA 1.748 65.020 63.100 0.287 0.000 0.822 202 P CB 0.296 32.145 31.700 0.247 0.000 0.784 203 N N -3.169 115.648 118.700 0.194 0.000 3.316 203 N HA 0.224 4.959 4.740 -0.009 0.000 0.300 203 N C -0.073 175.551 175.510 0.190 0.000 1.567 203 N CA -0.893 52.237 53.050 0.134 0.000 0.821 203 N CB 0.341 38.892 38.487 0.106 0.000 1.748 203 N HN -0.371 nan 8.380 nan 0.000 0.603 204 K N -0.942 119.506 120.400 0.081 0.000 2.426 204 K HA 0.201 4.515 4.320 -0.009 0.000 0.193 204 K C 0.018 176.697 176.600 0.131 0.000 1.028 204 K CA 0.536 56.835 56.287 0.020 0.000 1.047 204 K CB -0.213 32.225 32.500 -0.103 0.000 0.821 204 K HN 0.450 nan 8.250 nan 0.000 0.513 205 N N -0.313 118.489 118.700 0.170 0.000 2.282 205 N HA 0.015 4.749 4.740 -0.009 0.000 0.185 205 N C -0.496 175.149 175.510 0.225 0.000 1.099 205 N CA 0.399 53.550 53.050 0.168 0.000 0.878 205 N CB 1.060 39.604 38.487 0.094 0.000 0.993 205 N HN -0.106 nan 8.380 nan 0.000 0.481 206 T N -0.669 114.046 114.554 0.268 0.000 2.883 206 T HA 0.443 4.788 4.350 -0.009 0.000 0.301 206 T C -1.687 173.130 174.700 0.196 0.000 1.158 206 T CA -0.663 61.543 62.100 0.177 0.000 1.007 206 T CB 1.772 70.677 68.868 0.062 0.000 1.186 206 T HN 0.139 nan 8.240 nan 0.000 0.499 207 Y N -0.444 119.771 120.300 -0.141 0.000 2.513 207 Y HA 0.770 5.315 4.550 -0.009 0.000 0.340 207 Y C -1.629 174.145 175.900 -0.210 0.000 1.055 207 Y CA -1.230 56.631 58.100 -0.399 0.000 1.020 207 Y CB 1.460 39.217 38.460 -1.173 0.000 1.301 207 Y HN 0.242 nan 8.280 nan 0.000 0.453 208 K N 2.904 123.214 120.400 -0.151 0.000 2.270 208 K HA 0.419 4.733 4.320 -0.009 0.000 0.255 208 K C -0.727 175.910 176.600 0.061 0.000 0.936 208 K CA -0.700 55.506 56.287 -0.136 0.000 0.809 208 K CB 2.089 34.590 32.500 0.003 0.000 1.131 208 K HN 0.906 nan 8.250 nan 0.000 0.427 209 S N 3.042 118.763 115.700 0.035 0.000 2.528 209 S HA 0.552 5.016 4.470 -0.009 0.000 0.277 209 S C 0.448 175.119 174.600 0.118 0.000 1.297 209 S CA -0.658 57.624 58.200 0.137 0.000 1.052 209 S CB -0.301 62.974 63.200 0.125 0.000 0.917 209 S HN 0.573 nan 8.310 nan 0.000 0.492 210 I N -0.735 119.924 120.570 0.148 0.000 2.752 210 I HA 0.397 4.562 4.170 -0.009 0.000 0.295 210 I C -0.860 175.341 176.117 0.140 0.000 1.219 210 I CA -1.178 60.206 61.300 0.141 0.000 1.030 210 I CB 2.053 40.154 38.000 0.169 0.000 1.259 210 I HN 0.418 nan 8.210 nan 0.000 0.423 211 Q N 5.219 125.090 119.800 0.117 0.000 2.286 211 Q HA 0.258 4.593 4.340 -0.009 0.000 0.265 211 Q C -0.717 175.359 176.000 0.128 0.000 1.080 211 Q CA 0.130 56.001 55.803 0.113 0.000 0.906 211 Q CB 1.053 29.845 28.738 0.089 0.000 1.227 211 Q HN 0.748 nan 8.270 nan 0.000 0.409 212 M N 3.391 123.084 119.600 0.156 0.000 2.205 212 M HA 0.361 4.836 4.480 -0.009 0.000 0.344 212 M C -0.993 175.408 176.300 0.168 0.000 1.085 212 M CA -0.085 55.321 55.300 0.177 0.000 1.001 212 M CB 1.113 33.859 32.600 0.242 0.000 1.626 212 M HN 0.511 nan 8.290 nan 0.000 0.442 213 M N 4.202 123.888 119.600 0.144 0.000 2.216 213 M HA 0.410 4.885 4.480 -0.009 0.000 0.356 213 M C -0.190 176.184 176.300 0.124 0.000 1.205 213 M CA -0.267 55.135 55.300 0.171 0.000 1.122 213 M CB 1.085 33.814 32.600 0.215 0.000 1.571 213 M HN 0.693 nan 8.290 nan 0.000 0.464 214 R N 2.381 122.900 120.500 0.031 0.000 2.732 214 R HA 0.604 4.939 4.340 -0.009 0.000 0.278 214 R C -1.363 174.775 176.300 -0.270 0.000 0.976 214 R CA -0.479 55.484 56.100 -0.229 0.000 0.963 214 R CB 1.653 31.848 30.300 -0.176 0.000 1.150 214 R HN 0.731 nan 8.270 nan 0.000 0.478 215 Q N 2.982 122.565 119.800 -0.361 0.000 2.548 215 Q HA 0.148 4.483 4.340 -0.009 0.000 0.232 215 Q C -2.268 173.610 176.000 -0.205 0.000 0.838 215 Q CA -0.600 54.953 55.803 -0.417 0.000 1.032 215 Q CB 0.879 29.044 28.738 -0.955 0.000 1.548 215 Q HN 0.797 nan 8.270 nan 0.000 0.479 216 Y N 3.559 123.716 120.300 -0.238 0.000 2.331 216 Y HA 0.734 5.279 4.550 -0.009 0.000 0.338 216 Y C -0.321 175.448 175.900 -0.218 0.000 0.976 216 Y CA 0.236 58.241 58.100 -0.158 0.000 1.137 216 Y CB 1.848 40.245 38.460 -0.105 0.000 1.172 216 Y HN 0.853 nan 8.280 nan 0.000 0.478 217 T N 1.947 116.549 114.554 0.081 0.000 2.669 217 T HA 0.324 4.668 4.350 -0.009 0.000 0.302 217 T C -1.476 173.079 174.700 -0.241 0.000 1.659 217 T CA -0.752 61.267 62.100 -0.135 0.000 0.979 217 T CB 0.404 69.018 68.868 -0.423 0.000 1.895 217 T HN 0.425 nan 8.240 nan 0.000 0.466 218 S N 0.595 116.087 115.700 -0.347 0.000 2.541 218 S HA 0.843 5.308 4.470 -0.009 0.000 0.283 218 S C -1.292 173.045 174.600 -0.439 0.000 1.196 218 S CA -0.431 57.611 58.200 -0.263 0.000 1.062 218 S CB 0.541 63.644 63.200 -0.163 0.000 1.009 218 S HN 0.474 nan 8.310 nan 0.000 0.502 219 F N -0.094 119.816 119.950 -0.066 0.000 2.824 219 F HA 0.366 4.888 4.527 -0.009 0.000 0.330 219 F C -0.102 175.678 175.800 -0.032 0.000 1.175 219 F CA -1.127 56.848 58.000 -0.042 0.000 0.974 219 F CB 1.199 40.153 39.000 -0.077 0.000 1.430 219 F HN 0.550 nan 8.300 nan 0.000 0.507 220 H N 0.596 119.818 119.070 0.253 0.000 2.556 220 H HA 0.275 4.826 4.556 -0.009 0.000 0.240 220 H C -0.691 174.708 175.328 0.119 0.000 1.543 220 H CA -0.375 55.765 56.048 0.153 0.000 1.287 220 H CB 0.144 29.968 29.762 0.103 0.000 1.529 220 H HN 0.334 nan 8.280 nan 0.000 0.553 221 F N 2.268 122.256 119.950 0.064 0.000 2.444 221 F HA 0.513 5.035 4.527 -0.009 0.000 0.331 221 F C -0.216 175.630 175.800 0.076 0.000 1.167 221 F CA -0.238 57.787 58.000 0.043 0.000 1.262 221 F CB 0.577 39.599 39.000 0.037 0.000 1.196 221 F HN 0.414 nan 8.300 nan 0.000 0.583 222 A N 3.004 125.369 122.820 -0.758 0.000 2.491 222 A HA 0.500 4.815 4.320 -0.009 0.000 0.293 222 A C -1.186 175.982 177.584 -0.695 0.000 1.047 222 A CA -0.411 51.393 52.037 -0.389 0.000 0.735 222 A CB 0.565 19.484 19.000 -0.135 0.000 1.281 222 A HN 0.890 nan 8.150 nan 0.000 0.398 223 S N 2.706 118.268 115.700 -0.230 0.000 2.438 223 S HA 0.652 5.116 4.470 -0.009 0.000 0.293 223 S C -0.382 174.136 174.600 -0.137 0.000 1.141 223 S CA -0.685 57.455 58.200 -0.100 0.000 1.080 223 S CB 0.879 64.222 63.200 0.238 0.000 0.978 223 S HN 0.570 nan 8.310 nan 0.000 0.479 224 L N 3.471 124.574 121.223 -0.201 0.000 2.255 224 L HA 0.436 4.770 4.340 -0.009 0.000 0.289 224 L C 1.073 177.813 176.870 -0.217 0.000 1.046 224 L CA 0.129 54.779 54.840 -0.317 0.000 0.816 224 L CB 1.045 42.829 42.059 -0.458 0.000 1.197 224 L HN 0.820 nan 8.230 nan 0.000 0.427 225 E N 1.280 121.372 120.200 -0.181 0.000 2.276 225 E HA -0.060 4.284 4.350 -0.009 0.000 0.193 225 E C 0.875 177.414 176.600 -0.102 0.000 0.983 225 E CA 0.598 56.935 56.400 -0.105 0.000 0.861 225 E CB 0.485 30.151 29.700 -0.057 0.000 0.817 225 E HN 0.530 nan 8.360 nan 0.000 0.485 226 D N -0.612 119.702 120.400 -0.143 0.000 2.350 226 D HA -0.073 4.561 4.640 -0.009 0.000 0.216 226 D C 1.199 177.466 176.300 -0.054 0.000 0.968 226 D CA 0.386 54.343 54.000 -0.072 0.000 0.894 226 D CB 0.545 41.332 40.800 -0.022 0.000 0.909 226 D HN -0.019 nan 8.370 nan 0.000 0.520 227 V N -0.482 119.358 119.914 -0.124 0.000 3.330 227 V HA 0.074 4.188 4.120 -0.009 0.000 0.309 227 V C -0.617 175.456 176.094 -0.036 0.000 1.481 227 V CA -0.014 62.260 62.300 -0.043 0.000 1.068 227 V CB -0.333 31.474 31.823 -0.026 0.000 0.935 227 V HN 0.076 nan 8.190 nan 0.000 0.453 228 Q N 0.670 120.433 119.800 -0.063 0.000 2.454 228 Q HA -0.164 4.171 4.340 -0.009 0.000 0.341 228 Q C -0.157 175.825 176.000 -0.031 0.000 1.437 228 Q CA 0.930 56.708 55.803 -0.042 0.000 0.935 228 Q CB -1.376 27.348 28.738 -0.024 0.000 1.164 228 Q HN 0.903 nan 8.270 nan 0.000 0.373 229 A N 0.048 122.834 122.820 -0.057 0.000 2.599 229 A HA 0.826 5.140 4.320 -0.009 0.000 0.290 229 A C -1.134 176.402 177.584 -0.080 0.000 1.101 229 A CA -1.061 50.952 52.037 -0.040 0.000 0.674 229 A CB 1.503 20.514 19.000 0.019 0.000 1.277 229 A HN 0.085 nan 8.150 nan 0.000 0.419 230 K N -0.060 120.290 120.400 -0.083 0.000 2.328 230 K HA 0.689 5.004 4.320 -0.009 0.000 0.246 230 K C -1.564 175.097 176.600 0.101 0.000 0.955 230 K CA -0.784 55.444 56.287 -0.099 0.000 0.817 230 K CB 2.448 34.891 32.500 -0.095 0.000 1.208 230 K HN 0.653 nan 8.250 nan 0.000 0.432 231 V N 3.521 123.403 119.914 -0.054 0.000 2.407 231 V HA 0.428 4.542 4.120 -0.009 0.000 0.291 231 V C -1.500 174.433 176.094 -0.269 0.000 1.018 231 V CA -0.845 61.453 62.300 -0.004 0.000 0.842 231 V CB 1.292 33.121 31.823 0.010 0.000 0.996 231 V HN 0.637 nan 8.190 nan 0.000 0.426 232 L N 5.711 126.596 121.223 -0.563 0.000 2.342 232 L HA 0.789 5.123 4.340 -0.009 0.000 0.271 232 L C -0.471 176.051 176.870 -0.581 0.000 1.008 232 L CA -0.134 54.231 54.840 -0.792 0.000 0.818 232 L CB 2.130 43.204 42.059 -1.641 0.000 1.296 232 L HN 0.888 nan 8.230 nan 0.000 0.427 233 E N 3.833 123.786 120.200 -0.413 0.000 2.165 233 E HA 0.582 4.926 4.350 -0.009 0.000 0.266 233 E C -1.621 174.779 176.600 -0.334 0.000 0.889 233 E CA -0.341 55.888 56.400 -0.284 0.000 0.756 233 E CB 1.230 30.878 29.700 -0.088 0.000 1.131 233 E HN 0.496 nan 8.360 nan 0.000 0.411 234 I N 5.790 126.145 120.570 -0.358 0.000 2.354 234 I HA 0.373 4.538 4.170 -0.009 0.000 0.286 234 I C -2.164 174.004 176.117 0.086 0.000 1.007 234 I CA -2.307 58.772 61.300 -0.369 0.000 1.167 234 I CB 1.493 38.962 38.000 -0.884 0.000 1.320 234 I HN 0.499 nan 8.210 nan 0.000 0.458 235 P HA 0.239 nan 4.420 nan 0.000 0.286 235 P C -1.297 176.266 177.300 0.439 0.000 1.261 235 P CA -0.361 62.942 63.100 0.338 0.000 0.821 235 P CB 0.768 32.630 31.700 0.271 0.000 1.013 236 Y N 0.286 120.790 120.300 0.340 0.000 2.354 236 Y HA 0.242 4.786 4.550 -0.009 0.000 0.322 236 Y C 1.612 177.613 175.900 0.168 0.000 1.253 236 Y CA -0.417 57.774 58.100 0.152 0.000 1.272 236 Y CB 0.924 39.392 38.460 0.013 0.000 1.255 236 Y HN 0.289 nan 8.280 nan 0.000 0.500 237 K N 1.182 121.747 120.400 0.274 0.000 2.476 237 K HA -0.025 4.290 4.320 -0.009 0.000 0.273 237 K C 0.848 177.557 176.600 0.181 0.000 1.056 237 K CA 1.601 57.999 56.287 0.185 0.000 1.150 237 K CB -0.498 32.069 32.500 0.111 0.000 0.838 237 K HN 1.029 nan 8.250 nan 0.000 0.486 238 G N 3.475 112.366 108.800 0.152 0.000 2.493 238 G HA2 -0.286 3.668 3.960 -0.009 0.000 0.206 238 G HA3 -0.286 3.668 3.960 -0.009 0.000 0.206 238 G C -0.049 174.941 174.900 0.150 0.000 1.109 238 G CA 0.135 45.318 45.100 0.138 0.000 0.689 238 G HN 0.687 nan 8.290 nan 0.000 0.516 239 K N -0.112 120.402 120.400 0.190 0.000 3.330 239 K HA -0.169 4.146 4.320 -0.009 0.000 0.284 239 K C 0.161 176.856 176.600 0.160 0.000 1.264 239 K CA 1.266 57.659 56.287 0.177 0.000 0.832 239 K CB -1.445 31.139 32.500 0.140 0.000 1.394 239 K HN 0.676 nan 8.250 nan 0.000 0.516 240 D N -0.407 120.103 120.400 0.182 0.000 2.498 240 D HA 0.152 4.786 4.640 -0.009 0.000 0.223 240 D C 0.092 176.487 176.300 0.158 0.000 1.125 240 D CA -0.254 53.843 54.000 0.161 0.000 0.835 240 D CB 0.667 41.571 40.800 0.173 0.000 1.086 240 D HN 0.055 nan 8.370 nan 0.000 0.510 241 L N 1.931 123.273 121.223 0.198 0.000 2.442 241 L HA 0.451 4.786 4.340 -0.009 0.000 0.261 241 L C -1.145 175.940 176.870 0.358 0.000 1.000 241 L CA -0.286 54.653 54.840 0.165 0.000 0.882 241 L CB 1.322 43.428 42.059 0.078 0.000 1.207 241 L HN -0.004 nan 8.230 nan 0.000 0.443 242 S N 3.286 119.164 115.700 0.296 0.000 2.566 242 S HA 0.691 5.155 4.470 -0.009 0.000 0.298 242 S C -0.374 174.391 174.600 0.274 0.000 1.083 242 S CA -0.878 57.535 58.200 0.353 0.000 0.978 242 S CB 2.316 65.630 63.200 0.191 0.000 1.073 242 S HN 0.556 nan 8.310 nan 0.000 0.491 243 M N 1.173 120.963 119.600 0.317 0.000 2.131 243 M HA 0.583 5.058 4.480 -0.009 0.000 0.345 243 M C -1.284 174.971 176.300 -0.075 0.000 1.060 243 M CA -0.353 55.060 55.300 0.188 0.000 1.011 243 M CB -0.550 32.352 32.600 0.502 0.000 1.328 243 M HN 0.476 nan 8.290 nan 0.000 0.396 244 I N 2.690 123.018 120.570 -0.403 0.000 2.880 244 I HA 0.093 4.257 4.170 -0.009 0.000 0.296 244 I C -0.098 175.864 176.117 -0.258 0.000 1.220 244 I CA 0.584 61.596 61.300 -0.479 0.000 1.435 244 I CB 0.411 37.909 38.000 -0.836 0.000 1.339 244 I HN 0.534 nan 8.210 nan 0.000 0.583 245 V N 6.840 126.667 119.914 -0.146 0.000 2.709 245 V HA 0.397 4.511 4.120 -0.009 0.000 0.308 245 V C -0.690 175.548 176.094 0.239 0.000 1.062 245 V CA -0.724 61.635 62.300 0.098 0.000 0.901 245 V CB 1.939 33.718 31.823 -0.073 0.000 1.003 245 V HN 0.279 nan 8.190 nan 0.000 0.425 246 L N 5.193 126.669 121.223 0.422 0.000 2.318 246 L HA 0.552 4.887 4.340 -0.009 0.000 0.277 246 L C -0.645 176.462 176.870 0.395 0.000 1.008 246 L CA -0.258 54.824 54.840 0.403 0.000 0.846 246 L CB 1.192 43.476 42.059 0.375 0.000 1.220 246 L HN 0.532 nan 8.230 nan 0.000 0.423 247 L N 8.048 129.398 121.223 0.212 0.000 2.277 247 L HA 0.625 4.960 4.340 -0.009 0.000 0.284 247 L C -2.203 174.636 176.870 -0.051 0.000 1.028 247 L CA -1.770 53.017 54.840 -0.090 0.000 0.835 247 L CB 1.162 42.701 42.059 -0.867 0.000 1.215 247 L HN 0.324 nan 8.230 nan 0.000 0.425 248 P HA 0.133 nan 4.420 nan 0.000 0.271 248 P C -0.080 177.299 177.300 0.133 0.000 1.216 248 P CA -0.070 63.111 63.100 0.136 0.000 0.771 248 P CB 0.771 32.583 31.700 0.185 0.000 0.864 249 N N 1.967 120.686 118.700 0.032 0.000 2.005 249 N HA -0.188 4.546 4.740 -0.009 0.000 0.199 249 N C 0.357 175.882 175.510 0.025 0.000 1.054 249 N CA 1.601 54.656 53.050 0.007 0.000 0.864 249 N CB -0.713 37.762 38.487 -0.021 0.000 1.063 249 N HN 0.608 nan 8.380 nan 0.000 0.428 250 E N -0.010 120.156 120.200 -0.057 0.000 2.349 250 E HA 0.192 4.536 4.350 -0.009 0.000 0.262 250 E C 1.560 177.893 176.600 -0.445 0.000 1.088 250 E CA -0.415 55.869 56.400 -0.193 0.000 0.899 250 E CB 0.986 30.594 29.700 -0.153 0.000 1.044 250 E HN 0.049 nan 8.360 nan 0.000 0.420 251 I N 1.059 121.210 120.570 -0.699 0.000 2.113 251 I HA -0.266 3.898 4.170 -0.009 0.000 0.242 251 I C 0.381 176.259 176.117 -0.399 0.000 1.064 251 I CA 1.505 62.270 61.300 -0.891 0.000 1.320 251 I CB -0.510 37.186 38.000 -0.507 0.000 1.028 251 I HN 0.523 nan 8.210 nan 0.000 0.406 252 D N 1.047 121.314 120.400 -0.222 0.000 2.973 252 D HA 0.253 4.887 4.640 -0.009 0.000 0.263 252 D C 1.017 177.284 176.300 -0.055 0.000 1.266 252 D CA 0.165 54.110 54.000 -0.091 0.000 0.975 252 D CB 0.670 41.431 40.800 -0.065 0.000 1.032 252 D HN 0.358 nan 8.370 nan 0.000 0.510 253 G N 0.438 109.218 108.800 -0.034 0.000 3.274 253 G HA2 0.073 4.027 3.960 -0.009 0.000 0.250 253 G HA3 0.073 4.027 3.960 -0.009 0.000 0.250 253 G C 1.335 176.281 174.900 0.076 0.000 1.024 253 G CA -0.257 44.850 45.100 0.011 0.000 0.840 253 G HN 0.363 nan 8.290 nan 0.000 0.522 254 L N -2.248 119.043 121.223 0.114 0.000 2.249 254 L HA 0.292 4.627 4.340 -0.009 0.000 0.207 254 L C 2.224 179.191 176.870 0.162 0.000 1.090 254 L CA 0.727 55.672 54.840 0.175 0.000 0.802 254 L CB -0.315 41.883 42.059 0.232 0.000 0.947 254 L HN 0.083 nan 8.230 nan 0.000 0.453 255 Q N 0.944 120.814 119.800 0.117 0.000 2.112 255 Q HA -0.264 4.071 4.340 -0.009 0.000 0.206 255 Q C 2.263 178.314 176.000 0.085 0.000 0.987 255 Q CA 2.158 58.017 55.803 0.092 0.000 0.858 255 Q CB -0.079 28.692 28.738 0.055 0.000 0.905 255 Q HN 0.509 nan 8.270 nan 0.000 0.420 256 K N 0.482 120.929 120.400 0.079 0.000 2.155 256 K HA -0.151 4.163 4.320 -0.009 0.000 0.203 256 K C 2.068 178.738 176.600 0.118 0.000 1.052 256 K CA 0.558 56.890 56.287 0.075 0.000 0.948 256 K CB -0.158 32.376 32.500 0.056 0.000 0.728 256 K HN 0.188 nan 8.250 nan 0.000 0.448 257 L N 2.162 123.477 121.223 0.154 0.000 1.961 257 L HA -0.159 4.176 4.340 -0.009 0.000 0.210 257 L C 2.026 179.048 176.870 0.254 0.000 1.072 257 L CA 1.914 56.887 54.840 0.222 0.000 0.749 257 L CB -0.597 41.607 42.059 0.242 0.000 0.889 257 L HN 0.195 nan 8.230 nan 0.000 0.432 258 E N -0.409 119.951 120.200 0.267 0.000 2.065 258 E HA -0.355 3.990 4.350 -0.009 0.000 0.201 258 E C 2.061 178.750 176.600 0.148 0.000 1.016 258 E CA 1.850 58.431 56.400 0.302 0.000 0.818 258 E CB -0.340 29.508 29.700 0.247 0.000 0.749 258 E HN 0.657 nan 8.360 nan 0.000 0.453 259 E N 0.347 120.595 120.200 0.079 0.000 2.463 259 E HA -0.206 4.138 4.350 -0.009 0.000 0.201 259 E C 1.370 177.984 176.600 0.023 0.000 1.045 259 E CA 0.878 57.289 56.400 0.018 0.000 0.872 259 E CB 0.207 29.915 29.700 0.013 0.000 0.797 259 E HN -0.065 nan 8.360 nan 0.000 0.538 260 K N -0.455 119.994 120.400 0.081 0.000 2.380 260 K HA 0.277 4.591 4.320 -0.009 0.000 0.198 260 K C 0.026 176.644 176.600 0.030 0.000 1.070 260 K CA -0.128 56.215 56.287 0.092 0.000 1.040 260 K CB 0.542 33.170 32.500 0.214 0.000 0.903 260 K HN 0.040 nan 8.250 nan 0.000 0.549 261 L N 2.644 123.894 121.223 0.045 0.000 2.456 261 L HA 0.091 4.426 4.340 -0.009 0.000 0.277 261 L C 0.228 176.776 176.870 -0.537 0.000 1.124 261 L CA 0.102 54.906 54.840 -0.060 0.000 0.880 261 L CB 0.321 42.531 42.059 0.253 0.000 1.192 261 L HN 0.262 nan 8.230 nan 0.000 0.463 262 T N 0.132 114.317 114.554 -0.615 0.000 2.910 262 T HA 0.599 4.944 4.350 -0.009 0.000 0.287 262 T C 0.922 175.309 174.700 -0.521 0.000 1.050 262 T CA -0.118 61.511 62.100 -0.785 0.000 1.011 262 T CB 1.786 70.400 68.868 -0.424 0.000 1.195 262 T HN 0.449 nan 8.240 nan 0.000 0.540 263 A N 1.228 123.920 122.820 -0.214 0.000 1.829 263 A HA -0.109 4.205 4.320 -0.009 0.000 0.216 263 A C 2.118 179.707 177.584 0.008 0.000 1.207 263 A CA 1.946 54.104 52.037 0.202 0.000 0.622 263 A CB -1.459 17.604 19.000 0.106 0.000 0.846 263 A HN 1.021 nan 8.150 nan 0.000 0.447 264 E N -0.539 119.608 120.200 -0.089 0.000 2.339 264 E HA -0.295 4.050 4.350 -0.009 0.000 0.201 264 E C 1.642 178.081 176.600 -0.268 0.000 1.015 264 E CA 1.469 57.791 56.400 -0.129 0.000 0.841 264 E CB -0.288 29.341 29.700 -0.119 0.000 0.754 264 E HN 0.374 nan 8.360 nan 0.000 0.508 265 K N 1.267 121.423 120.400 -0.407 0.000 1.985 265 K HA -0.001 4.313 4.320 -0.009 0.000 0.210 265 K C 2.198 178.460 176.600 -0.562 0.000 1.047 265 K CA 0.979 56.740 56.287 -0.876 0.000 0.932 265 K CB -0.556 31.407 32.500 -0.895 0.000 0.716 265 K HN 0.155 nan 8.250 nan 0.000 0.439 266 L N -0.132 121.005 121.223 -0.143 0.000 1.994 266 L HA -0.150 4.184 4.340 -0.009 0.000 0.208 266 L C 2.466 179.376 176.870 0.067 0.000 1.071 266 L CA 1.467 56.342 54.840 0.058 0.000 0.745 266 L CB -0.515 41.572 42.059 0.048 0.000 0.892 266 L HN 0.309 nan 8.230 nan 0.000 0.431 267 M N -0.519 119.091 119.600 0.016 0.000 2.413 267 M HA -0.282 4.192 4.480 -0.009 0.000 0.258 267 M C 1.977 178.313 176.300 0.061 0.000 1.081 267 M CA 1.940 57.263 55.300 0.038 0.000 1.047 267 M CB -0.038 32.568 32.600 0.009 0.000 1.390 267 M HN 0.372 nan 8.290 nan 0.000 0.438 268 E N -1.731 118.498 120.200 0.048 0.000 2.354 268 E HA -0.079 4.265 4.350 -0.009 0.000 0.203 268 E C 1.460 178.243 176.600 0.305 0.000 0.841 268 E CA -0.062 56.417 56.400 0.132 0.000 1.046 268 E CB -0.273 29.482 29.700 0.091 0.000 1.040 268 E HN 0.461 nan 8.360 nan 0.000 0.504 269 W N 2.372 123.733 121.300 0.102 0.000 2.465 269 W HA 0.045 4.700 4.660 -0.008 0.000 0.268 269 W C 1.828 178.416 176.519 0.116 0.000 1.242 269 W CA 1.771 59.177 57.345 0.102 0.000 1.248 269 W CB -0.462 29.067 29.460 0.114 0.000 1.118 269 W HN 0.217 nan 8.180 nan 0.000 0.587 270 T N -3.013 111.758 114.554 0.362 0.000 3.040 270 T HA 0.079 4.424 4.350 -0.009 0.000 0.250 270 T C 0.940 175.761 174.700 0.201 0.000 1.058 270 T CA 0.156 62.436 62.100 0.300 0.000 0.988 270 T CB -0.004 69.143 68.868 0.465 0.000 0.993 270 T HN -0.050 nan 8.240 nan 0.000 0.519 271 S N 2.145 117.953 115.700 0.181 0.000 2.498 271 S HA 0.207 4.672 4.470 -0.009 0.000 0.281 271 S C 1.274 175.924 174.600 0.082 0.000 1.265 271 S CA -0.676 57.597 58.200 0.121 0.000 1.071 271 S CB -0.149 63.121 63.200 0.117 0.000 0.894 271 S HN 0.399 nan 8.310 nan 0.000 0.491 272 L N 3.270 124.502 121.223 0.016 0.000 2.349 272 L HA -0.114 4.220 4.340 -0.009 0.000 0.220 272 L C 2.521 179.378 176.870 -0.022 0.000 1.130 272 L CA 0.782 55.569 54.840 -0.089 0.000 0.791 272 L CB -0.498 41.402 42.059 -0.265 0.000 0.918 272 L HN 0.677 nan 8.230 nan 0.000 0.444 273 Q N 0.211 120.032 119.800 0.036 0.000 2.046 273 Q HA -0.072 4.263 4.340 -0.009 0.000 0.200 273 Q C 1.188 177.250 176.000 0.103 0.000 0.975 273 Q CA 1.125 56.969 55.803 0.069 0.000 0.836 273 Q CB -0.234 28.544 28.738 0.068 0.000 0.896 273 Q HN 0.513 nan 8.270 nan 0.000 0.428 274 N N -0.147 118.621 118.700 0.113 0.000 2.597 274 N HA 0.146 4.880 4.740 -0.009 0.000 0.269 274 N C -0.140 175.454 175.510 0.140 0.000 1.204 274 N CA 0.116 53.244 53.050 0.130 0.000 0.947 274 N CB 0.319 38.895 38.487 0.150 0.000 1.258 274 N HN 0.214 nan 8.380 nan 0.000 0.508 275 M N -0.433 119.270 119.600 0.171 0.000 2.744 275 M HA 0.444 4.919 4.480 -0.009 0.000 0.283 275 M C -1.067 175.427 176.300 0.324 0.000 1.275 275 M CA -0.561 54.878 55.300 0.232 0.000 0.796 275 M CB 2.461 35.209 32.600 0.245 0.000 1.739 275 M HN -0.171 nan 8.290 nan 0.000 0.454 276 R N -0.097 120.591 120.500 0.313 0.000 2.808 276 R HA 0.458 4.792 4.340 -0.009 0.000 0.272 276 R C -1.748 174.398 176.300 -0.257 0.000 0.995 276 R CA -0.748 55.411 56.100 0.100 0.000 0.917 276 R CB 1.968 32.337 30.300 0.116 0.000 1.217 276 R HN 0.487 nan 8.270 nan 0.000 0.471 277 E N 0.733 120.666 120.200 -0.445 0.000 2.014 277 E HA 0.263 4.607 4.350 -0.009 0.000 0.275 277 E C -0.741 175.762 176.600 -0.162 0.000 0.997 277 E CA -0.578 55.539 56.400 -0.471 0.000 0.804 277 E CB 1.267 30.710 29.700 -0.429 0.000 1.090 277 E HN 0.570 nan 8.360 nan 0.000 0.401 278 T N 0.247 114.757 114.554 -0.073 0.000 2.916 278 T HA 0.506 4.850 4.350 -0.009 0.000 0.292 278 T C -0.017 174.656 174.700 -0.044 0.000 1.055 278 T CA -1.353 60.713 62.100 -0.056 0.000 1.009 278 T CB 1.164 69.981 68.868 -0.085 0.000 1.118 278 T HN 0.082 nan 8.240 nan 0.000 0.497 279 R N 1.285 121.759 120.500 -0.042 0.000 2.421 279 R HA 0.532 4.866 4.340 -0.009 0.000 0.305 279 R C -0.755 175.485 176.300 -0.099 0.000 1.039 279 R CA -0.346 55.759 56.100 0.009 0.000 1.003 279 R CB 0.124 30.504 30.300 0.134 0.000 0.959 279 R HN 0.595 nan 8.270 nan 0.000 0.427 280 V N 2.550 122.363 119.914 -0.167 0.000 2.760 280 V HA 0.108 4.223 4.120 -0.009 0.000 0.309 280 V C -0.559 175.221 176.094 -0.524 0.000 1.077 280 V CA -1.026 61.126 62.300 -0.247 0.000 0.910 280 V CB 2.537 34.410 31.823 0.083 0.000 1.008 280 V HN 0.574 nan 8.190 nan 0.000 0.424 281 D N 4.057 124.066 120.400 -0.651 0.000 2.428 281 D HA 0.403 5.037 4.640 -0.009 0.000 0.221 281 D C -0.692 175.510 176.300 -0.163 0.000 1.123 281 D CA -0.233 53.413 54.000 -0.590 0.000 0.869 281 D CB 1.173 41.679 40.800 -0.490 0.000 1.032 281 D HN 0.397 nan 8.370 nan 0.000 0.506 282 L N 4.906 126.053 121.223 -0.126 0.000 2.282 282 L HA 0.449 4.784 4.340 -0.009 0.000 0.288 282 L C -1.223 175.544 176.870 -0.171 0.000 1.033 282 L CA -0.305 54.504 54.840 -0.051 0.000 0.807 282 L CB 1.306 43.303 42.059 -0.104 0.000 1.209 282 L HN 0.366 nan 8.230 nan 0.000 0.423 283 H N 6.420 125.422 119.070 -0.114 0.000 2.551 283 H HA 0.469 5.020 4.556 -0.009 0.000 0.321 283 H C -1.174 174.134 175.328 -0.033 0.000 1.028 283 H CA -0.527 55.450 56.048 -0.120 0.000 1.215 283 H CB 2.106 31.623 29.762 -0.407 0.000 1.414 283 H HN 0.622 nan 8.280 nan 0.000 0.480 284 L N 5.946 127.214 121.223 0.077 0.000 2.410 284 L HA 0.412 4.746 4.340 -0.009 0.000 0.270 284 L C -2.659 174.229 176.870 0.031 0.000 0.983 284 L CA -2.030 52.806 54.840 -0.005 0.000 0.822 284 L CB 2.597 44.581 42.059 -0.124 0.000 1.285 284 L HN 0.345 nan 8.230 nan 0.000 0.409 285 P HA 0.066 nan 4.420 nan 0.000 0.268 285 P C -1.004 176.357 177.300 0.101 0.000 1.208 285 P CA -0.313 62.831 63.100 0.074 0.000 0.777 285 P CB 0.409 32.039 31.700 -0.117 0.000 0.875 286 R N 2.986 123.530 120.500 0.073 0.000 4.017 286 R HA 0.229 4.564 4.340 -0.009 0.000 0.272 286 R C -0.218 176.092 176.300 0.015 0.000 1.516 286 R CA -0.403 55.686 56.100 -0.018 0.000 1.519 286 R CB -1.435 28.872 30.300 0.012 0.000 1.422 286 R HN 0.494 nan 8.270 nan 0.000 0.719 287 F N -0.239 119.638 119.950 -0.122 0.000 2.363 287 F HA 0.663 5.184 4.527 -0.009 0.000 0.332 287 F C -0.504 175.288 175.800 -0.014 0.000 1.039 287 F CA -1.038 56.927 58.000 -0.059 0.000 1.127 287 F CB 0.599 39.542 39.000 -0.094 0.000 1.701 287 F HN -0.052 nan 8.300 nan 0.000 0.532 288 K N -0.038 120.529 120.400 0.278 0.000 2.578 288 K HA 0.534 4.849 4.320 -0.009 0.000 0.263 288 K C -2.319 174.487 176.600 0.343 0.000 0.973 288 K CA -0.846 55.564 56.287 0.205 0.000 0.909 288 K CB 1.089 33.736 32.500 0.244 0.000 1.326 288 K HN 0.561 nan 8.250 nan 0.000 0.440 289 V N 0.812 120.913 119.914 0.311 0.000 2.439 289 V HA 0.506 4.620 4.120 -0.009 0.000 0.282 289 V C -0.261 175.919 176.094 0.144 0.000 1.039 289 V CA -0.395 62.036 62.300 0.219 0.000 0.913 289 V CB 1.128 33.034 31.823 0.138 0.000 0.983 289 V HN 0.943 nan 8.190 nan 0.000 0.460 290 E N 2.858 123.028 120.200 -0.051 0.000 2.873 290 E HA 0.325 4.670 4.350 -0.009 0.000 0.232 290 E C -0.730 175.787 176.600 -0.138 0.000 1.123 290 E CA -0.270 55.965 56.400 -0.275 0.000 0.809 290 E CB 0.702 30.026 29.700 -0.628 0.000 1.366 290 E HN 0.699 nan 8.360 nan 0.000 0.400 291 E N 1.280 121.432 120.200 -0.080 0.000 2.191 291 E HA 0.327 4.672 4.350 -0.009 0.000 0.278 291 E C -1.022 175.331 176.600 -0.411 0.000 0.972 291 E CA -0.558 55.698 56.400 -0.240 0.000 0.804 291 E CB 2.011 31.540 29.700 -0.284 0.000 1.110 291 E HN 0.285 nan 8.360 nan 0.000 0.394 292 S N 3.324 118.798 115.700 -0.378 0.000 2.478 292 S HA 0.610 5.075 4.470 -0.009 0.000 0.312 292 S C -1.291 173.251 174.600 -0.098 0.000 1.094 292 S CA -0.426 57.634 58.200 -0.232 0.000 1.081 292 S CB 0.291 63.453 63.200 -0.065 0.000 1.007 292 S HN 0.405 nan 8.310 nan 0.000 0.475 293 Y N 1.408 121.768 120.300 0.100 0.000 2.633 293 Y HA 0.538 5.083 4.550 -0.008 0.000 0.339 293 Y C -0.290 175.680 175.900 0.116 0.000 1.045 293 Y CA -1.313 56.841 58.100 0.090 0.000 1.098 293 Y CB 1.740 40.246 38.460 0.077 0.000 1.296 293 Y HN 0.501 nan 8.280 nan 0.000 0.494 294 D N 1.617 122.190 120.400 0.289 0.000 2.364 294 D HA 0.187 4.822 4.640 -0.009 0.000 0.251 294 D C -0.429 175.947 176.300 0.126 0.000 1.282 294 D CA -0.184 53.922 54.000 0.176 0.000 0.927 294 D CB 0.648 41.514 40.800 0.110 0.000 1.267 294 D HN 0.600 nan 8.370 nan 0.000 0.531 295 L N 2.303 123.614 121.223 0.147 0.000 2.821 295 L HA 0.028 4.362 4.340 -0.009 0.000 0.254 295 L C 2.161 178.990 176.870 -0.068 0.000 1.151 295 L CA 0.163 55.038 54.840 0.059 0.000 0.937 295 L CB -0.412 41.706 42.059 0.098 0.000 1.141 295 L HN 0.193 nan 8.230 nan 0.000 0.425 296 K N 1.584 121.923 120.400 -0.101 0.000 1.965 296 K HA -0.212 4.103 4.320 -0.009 0.000 0.220 296 K C 1.409 177.685 176.600 -0.540 0.000 1.046 296 K CA 2.446 58.502 56.287 -0.385 0.000 0.974 296 K CB -0.023 32.361 32.500 -0.193 0.000 0.738 296 K HN 0.263 nan 8.250 nan 0.000 0.444 297 D N -0.211 120.001 120.400 -0.313 0.000 2.158 297 D HA -0.165 4.469 4.640 -0.009 0.000 0.197 297 D C 1.768 177.920 176.300 -0.247 0.000 0.995 297 D CA 2.025 55.871 54.000 -0.257 0.000 0.846 297 D CB -0.378 40.331 40.800 -0.153 0.000 0.941 297 D HN 0.380 nan 8.370 nan 0.000 0.456 298 T N 0.765 115.188 114.554 -0.219 0.000 2.674 298 T HA -0.117 4.227 4.350 -0.009 0.000 0.265 298 T C 1.780 176.334 174.700 -0.243 0.000 1.039 298 T CA 0.443 62.400 62.100 -0.239 0.000 1.150 298 T CB -0.298 68.420 68.868 -0.251 0.000 0.864 298 T HN 0.012 nan 8.240 nan 0.000 0.427 299 L N 1.271 122.358 121.223 -0.227 0.000 2.083 299 L HA 0.021 4.355 4.340 -0.009 0.000 0.209 299 L C 2.513 179.272 176.870 -0.185 0.000 1.083 299 L CA 1.404 56.156 54.840 -0.147 0.000 0.752 299 L CB -1.102 40.937 42.059 -0.035 0.000 0.899 299 L HN 0.226 nan 8.230 nan 0.000 0.433 300 R N -0.536 119.744 120.500 -0.367 0.000 2.147 300 R HA -0.218 4.116 4.340 -0.009 0.000 0.225 300 R C 2.054 178.264 176.300 -0.150 0.000 1.120 300 R CA 2.402 58.332 56.100 -0.284 0.000 0.891 300 R CB -1.310 28.788 30.300 -0.337 0.000 0.822 300 R HN 0.500 nan 8.270 nan 0.000 0.433 301 T N -0.285 114.174 114.554 -0.159 0.000 2.918 301 T HA -0.151 4.193 4.350 -0.009 0.000 0.271 301 T C 1.874 176.504 174.700 -0.115 0.000 1.104 301 T CA 1.339 63.365 62.100 -0.124 0.000 1.114 301 T CB -0.132 68.658 68.868 -0.131 0.000 0.855 301 T HN 0.163 nan 8.240 nan 0.000 0.518 302 M N 0.125 119.649 119.600 -0.126 0.000 2.394 302 M HA 0.187 4.661 4.480 -0.009 0.000 0.264 302 M C 2.138 178.400 176.300 -0.064 0.000 1.073 302 M CA 1.498 56.735 55.300 -0.106 0.000 1.111 302 M CB -0.150 32.388 32.600 -0.104 0.000 1.401 302 M HN 0.700 nan 8.290 nan 0.000 0.448 303 G N -0.281 108.488 108.800 -0.051 0.000 2.613 303 G HA2 -0.101 3.853 3.960 -0.009 0.000 0.199 303 G HA3 -0.101 3.853 3.960 -0.009 0.000 0.199 303 G C 0.225 175.126 174.900 0.002 0.000 0.991 303 G CA -0.577 44.504 45.100 -0.032 0.000 0.756 303 G HN 0.309 nan 8.290 nan 0.000 0.515 304 M N 2.237 121.860 119.600 0.038 0.000 2.754 304 M HA 0.448 4.923 4.480 -0.009 0.000 0.327 304 M C 1.312 177.766 176.300 0.257 0.000 1.288 304 M CA -0.243 55.142 55.300 0.141 0.000 1.324 304 M CB 1.373 34.102 32.600 0.215 0.000 1.169 304 M HN 0.142 nan 8.290 nan 0.000 0.494 305 V N 1.525 121.542 119.914 0.173 0.000 2.788 305 V HA -0.031 4.083 4.120 -0.009 0.000 0.241 305 V C 1.362 177.602 176.094 0.243 0.000 1.083 305 V CA 1.483 63.908 62.300 0.207 0.000 1.103 305 V CB 0.253 32.115 31.823 0.066 0.000 0.800 305 V HN 0.612 nan 8.190 nan 0.000 0.476 306 D N 1.185 121.653 120.400 0.114 0.000 2.177 306 D HA -0.229 4.406 4.640 -0.009 0.000 0.189 306 D C 1.881 178.180 176.300 -0.000 0.000 1.002 306 D CA 2.604 56.632 54.000 0.045 0.000 0.845 306 D CB -0.515 40.288 40.800 0.005 0.000 0.960 306 D HN 0.522 nan 8.370 nan 0.000 0.447 307 I N -0.283 120.225 120.570 -0.104 0.000 2.707 307 I HA -0.246 3.919 4.170 -0.009 0.000 0.266 307 I C 1.589 177.369 176.117 -0.562 0.000 1.215 307 I CA 1.023 62.102 61.300 -0.369 0.000 1.442 307 I CB -0.692 36.958 38.000 -0.583 0.000 1.108 307 I HN 0.001 nan 8.210 nan 0.000 0.464 308 F N 0.201 120.136 119.950 -0.026 0.000 2.678 308 F HA 0.245 4.766 4.527 -0.010 0.000 0.305 308 F C 0.957 176.742 175.800 -0.024 0.000 1.090 308 F CA -0.656 57.328 58.000 -0.026 0.000 1.272 308 F CB -0.343 38.641 39.000 -0.026 0.000 1.060 308 F HN 0.182 nan 8.300 nan 0.000 0.576 309 N N -0.914 117.843 118.700 0.096 0.000 2.577 309 N HA 0.310 5.045 4.740 -0.009 0.000 0.285 309 N C 1.164 176.684 175.510 0.018 0.000 1.309 309 N CA -0.464 52.621 53.050 0.058 0.000 0.798 309 N CB 0.309 38.833 38.487 0.061 0.000 1.463 309 N HN -0.091 nan 8.380 nan 0.000 0.518 310 G N -1.101 107.710 108.800 0.017 0.000 2.564 310 G HA2 -0.233 3.722 3.960 -0.009 0.000 0.217 310 G HA3 -0.233 3.722 3.960 -0.009 0.000 0.217 310 G C -0.016 174.885 174.900 0.001 0.000 1.120 310 G CA 0.803 45.909 45.100 0.009 0.000 0.752 310 G HN 0.684 nan 8.290 nan 0.000 0.558 311 D N -0.010 120.390 120.400 0.000 0.000 2.339 311 D HA 0.336 4.970 4.640 -0.009 0.000 0.217 311 D C 1.401 177.690 176.300 -0.019 0.000 1.050 311 D CA 0.156 54.152 54.000 -0.006 0.000 0.856 311 D CB 0.324 41.124 40.800 0.000 0.000 0.922 311 D HN 0.310 nan 8.370 nan 0.000 0.518 312 A N 0.901 123.702 122.820 -0.032 0.000 2.524 312 A HA 0.114 4.428 4.320 -0.009 0.000 0.250 312 A C 0.139 177.688 177.584 -0.057 0.000 1.078 312 A CA 0.156 52.157 52.037 -0.061 0.000 0.761 312 A CB 0.219 19.161 19.000 -0.097 0.000 1.012 312 A HN -0.080 nan 8.150 nan 0.000 0.500 313 D N 2.991 123.354 120.400 -0.061 0.000 2.485 313 D HA 0.337 4.972 4.640 -0.009 0.000 0.256 313 D C -0.405 175.851 176.300 -0.075 0.000 1.141 313 D CA 0.013 53.979 54.000 -0.056 0.000 0.942 313 D CB 0.128 40.904 40.800 -0.041 0.000 1.003 313 D HN 0.439 nan 8.370 nan 0.000 0.507 314 L N 2.269 123.437 121.223 -0.092 0.000 2.956 314 L HA 0.195 4.529 4.340 -0.009 0.000 0.232 314 L C 1.625 178.415 176.870 -0.133 0.000 1.291 314 L CA -0.227 54.539 54.840 -0.123 0.000 1.122 314 L CB 0.425 42.402 42.059 -0.135 0.000 1.461 314 L HN 0.148 nan 8.230 nan 0.000 0.470 315 S N 0.797 116.434 115.700 -0.104 0.000 2.345 315 S HA -0.096 4.369 4.470 -0.009 0.000 0.219 315 S C 2.124 176.654 174.600 -0.116 0.000 1.031 315 S CA 1.536 59.681 58.200 -0.093 0.000 0.984 315 S CB -0.037 63.128 63.200 -0.059 0.000 0.874 315 S HN 0.759 nan 8.310 nan 0.000 0.451 316 G N 1.801 110.534 108.800 -0.112 0.000 2.596 316 G HA2 -0.328 3.626 3.960 -0.009 0.000 0.223 316 G HA3 -0.328 3.626 3.960 -0.009 0.000 0.223 316 G C 1.322 176.092 174.900 -0.217 0.000 1.120 316 G CA 1.586 46.623 45.100 -0.105 0.000 0.752 316 G HN 0.503 nan 8.290 nan 0.000 0.596 317 M N 0.242 119.575 119.600 -0.445 0.000 2.200 317 M HA 0.051 4.525 4.480 -0.009 0.000 0.265 317 M C 2.151 178.353 176.300 -0.164 0.000 1.066 317 M CA 1.735 56.681 55.300 -0.590 0.000 1.127 317 M CB -0.026 32.229 32.600 -0.575 0.000 1.379 317 M HN 0.296 nan 8.290 nan 0.000 0.420 318 T N -3.715 110.716 114.554 -0.206 0.000 3.200 318 T HA 0.459 4.803 4.350 -0.009 0.000 0.284 318 T C 1.240 175.876 174.700 -0.107 0.000 1.009 318 T CA 0.138 62.119 62.100 -0.199 0.000 0.907 318 T CB 0.305 69.016 68.868 -0.262 0.000 1.120 318 T HN 0.555 nan 8.240 nan 0.000 0.534 319 G N 1.674 110.430 108.800 -0.074 0.000 2.225 319 G HA2 -0.235 3.719 3.960 -0.009 0.000 0.272 319 G HA3 -0.235 3.719 3.960 -0.009 0.000 0.272 319 G C 0.264 175.135 174.900 -0.049 0.000 0.996 319 G CA 0.900 45.973 45.100 -0.045 0.000 0.710 319 G HN 1.589 nan 8.290 nan 0.000 0.522 320 S N -2.307 113.355 115.700 -0.063 0.000 2.688 320 S HA 0.823 5.288 4.470 -0.009 0.000 0.275 320 S C -0.295 174.276 174.600 -0.049 0.000 1.175 320 S CA -0.910 57.259 58.200 -0.052 0.000 0.818 320 S CB 1.800 64.967 63.200 -0.055 0.000 1.157 320 S HN 0.491 nan 8.310 nan 0.000 0.482 321 R N -0.735 119.745 120.500 -0.033 0.000 2.700 321 R HA 0.749 5.083 4.340 -0.009 0.000 0.253 321 R C 0.994 177.299 176.300 0.009 0.000 1.091 321 R CA -0.304 55.782 56.100 -0.022 0.000 1.104 321 R CB 0.865 31.152 30.300 -0.021 0.000 1.202 321 R HN 1.454 nan 8.270 nan 0.000 0.532 322 G N -0.229 108.587 108.800 0.027 0.000 2.380 322 G HA2 -0.201 3.754 3.960 -0.009 0.000 0.197 322 G HA3 -0.201 3.754 3.960 -0.009 0.000 0.197 322 G C -0.626 174.355 174.900 0.136 0.000 1.001 322 G CA -0.530 44.626 45.100 0.094 0.000 0.668 322 G HN 0.338 nan 8.290 nan 0.000 0.483 323 L N 2.300 123.546 121.223 0.038 0.000 2.349 323 L HA 0.720 5.055 4.340 -0.009 0.000 0.275 323 L C 0.205 177.000 176.870 -0.124 0.000 1.115 323 L CA -0.893 53.863 54.840 -0.140 0.000 0.820 323 L CB 1.653 43.596 42.059 -0.193 0.000 1.135 323 L HN 0.524 nan 8.230 nan 0.000 0.445 324 V N 4.290 124.112 119.914 -0.154 0.000 2.668 324 V HA 0.354 4.469 4.120 -0.009 0.000 0.304 324 V C -0.151 175.854 176.094 -0.148 0.000 1.071 324 V CA -0.979 61.243 62.300 -0.130 0.000 0.894 324 V CB 1.506 33.287 31.823 -0.070 0.000 1.008 324 V HN 0.624 nan 8.190 nan 0.000 0.425 325 L N 3.511 124.600 121.223 -0.223 0.000 2.530 325 L HA 0.211 4.546 4.340 -0.009 0.000 0.273 325 L C 0.567 177.381 176.870 -0.093 0.000 1.141 325 L CA 0.370 55.071 54.840 -0.231 0.000 0.905 325 L CB 1.268 43.036 42.059 -0.485 0.000 1.202 325 L HN 0.937 nan 8.230 nan 0.000 0.473 326 S N 3.365 119.050 115.700 -0.023 0.000 2.694 326 S HA 0.588 5.052 4.470 -0.009 0.000 0.211 326 S C 0.264 174.896 174.600 0.054 0.000 1.328 326 S CA -0.126 58.090 58.200 0.027 0.000 1.236 326 S CB 0.456 63.622 63.200 -0.057 0.000 1.121 326 S HN 0.990 nan 8.310 nan 0.000 0.517 327 G N 0.165 109.069 108.800 0.173 0.000 2.528 327 G HA2 0.117 4.071 3.960 -0.009 0.000 0.681 327 G HA3 0.117 4.071 3.960 -0.009 0.000 0.681 327 G C -1.333 173.668 174.900 0.169 0.000 1.340 327 G CA -1.053 44.138 45.100 0.153 0.000 0.855 327 G HN 0.485 nan 8.290 nan 0.000 0.649 328 V N 3.327 123.350 119.914 0.182 0.000 2.380 328 V HA 0.388 4.503 4.120 -0.009 0.000 0.272 328 V C 0.158 176.356 176.094 0.173 0.000 1.011 328 V CA -0.906 61.503 62.300 0.182 0.000 0.826 328 V CB 1.362 33.321 31.823 0.227 0.000 1.040 328 V HN 0.730 nan 8.190 nan 0.000 0.441 329 L N 5.236 126.546 121.223 0.145 0.000 2.283 329 L HA 0.473 4.808 4.340 -0.009 0.000 0.287 329 L C 0.006 176.999 176.870 0.204 0.000 1.073 329 L CA 0.386 55.316 54.840 0.149 0.000 0.822 329 L CB 0.530 42.639 42.059 0.082 0.000 1.186 329 L HN 0.634 nan 8.230 nan 0.000 0.436 330 H N 5.074 124.222 119.070 0.130 0.000 2.572 330 H HA 0.465 5.016 4.556 -0.008 0.000 0.359 330 H C -1.318 174.047 175.328 0.061 0.000 1.134 330 H CA -0.655 55.470 56.048 0.128 0.000 1.187 330 H CB 2.377 32.248 29.762 0.182 0.000 1.597 330 H HN 0.549 nan 8.280 nan 0.000 0.524 331 K N 3.230 123.410 120.400 -0.367 0.000 2.565 331 K HA 0.590 4.904 4.320 -0.009 0.000 0.251 331 K C -1.948 174.506 176.600 -0.243 0.000 0.956 331 K CA -0.612 55.548 56.287 -0.211 0.000 0.809 331 K CB 1.714 34.176 32.500 -0.064 0.000 1.267 331 K HN 0.638 nan 8.250 nan 0.000 0.438 332 A N 4.366 127.124 122.820 -0.103 0.000 2.337 332 A HA 0.702 5.016 4.320 -0.009 0.000 0.329 332 A C -1.593 176.170 177.584 0.298 0.000 1.146 332 A CA -0.619 51.481 52.037 0.106 0.000 0.800 332 A CB 0.524 19.528 19.000 0.007 0.000 1.220 332 A HN 0.738 nan 8.150 nan 0.000 0.472 333 F N 3.470 123.549 119.950 0.214 0.000 2.659 333 F HA 0.505 5.027 4.527 -0.009 0.000 0.342 333 F C -0.913 174.887 175.800 0.001 0.000 1.168 333 F CA -0.768 57.334 58.000 0.171 0.000 1.003 333 F CB 1.247 40.388 39.000 0.235 0.000 1.267 333 F HN 0.538 nan 8.300 nan 0.000 0.463 334 V N 5.089 125.254 119.914 0.418 0.000 2.975 334 V HA 0.540 4.654 4.120 -0.009 0.000 0.318 334 V C -1.071 174.984 176.094 -0.065 0.000 1.077 334 V CA -0.222 62.045 62.300 -0.055 0.000 1.000 334 V CB 2.279 33.960 31.823 -0.236 0.000 1.066 334 V HN 0.818 nan 8.190 nan 0.000 0.452 335 E N 1.929 121.960 120.200 -0.282 0.000 2.294 335 E HA 0.475 4.820 4.350 -0.009 0.000 0.272 335 E C -1.856 174.520 176.600 -0.374 0.000 0.896 335 E CA -0.354 55.872 56.400 -0.290 0.000 0.802 335 E CB 2.215 31.731 29.700 -0.307 0.000 1.267 335 E HN 0.458 nan 8.360 nan 0.000 0.406 336 V N 3.181 122.772 119.914 -0.538 0.000 2.370 336 V HA 0.505 4.620 4.120 -0.009 0.000 0.283 336 V C 0.093 175.984 176.094 -0.340 0.000 1.023 336 V CA -0.236 61.763 62.300 -0.500 0.000 0.857 336 V CB 1.625 32.931 31.823 -0.862 0.000 0.985 336 V HN 0.669 nan 8.190 nan 0.000 0.443 337 T N 2.105 116.539 114.554 -0.200 0.000 2.901 337 T HA 0.320 4.664 4.350 -0.009 0.000 0.293 337 T C 0.928 175.598 174.700 -0.051 0.000 1.084 337 T CA -0.517 61.507 62.100 -0.126 0.000 1.008 337 T CB 1.844 70.644 68.868 -0.113 0.000 1.170 337 T HN 0.792 nan 8.240 nan 0.000 0.509 338 E N 0.841 121.030 120.200 -0.019 0.000 2.409 338 E HA -0.044 4.300 4.350 -0.009 0.000 0.198 338 E C 0.131 176.859 176.600 0.214 0.000 1.024 338 E CA 0.385 56.839 56.400 0.089 0.000 0.861 338 E CB -0.148 29.655 29.700 0.172 0.000 0.788 338 E HN 0.620 nan 8.360 nan 0.000 0.521 339 E N 1.016 121.276 120.200 0.099 0.000 2.585 339 E HA 0.219 4.563 4.350 -0.009 0.000 0.252 339 E C 0.018 176.690 176.600 0.120 0.000 0.981 339 E CA 0.628 57.070 56.400 0.071 0.000 0.943 339 E CB 0.560 30.243 29.700 -0.028 0.000 0.923 339 E HN 0.350 nan 8.360 nan 0.000 0.486 340 G N 1.152 110.046 108.800 0.156 0.000 2.682 340 G HA2 0.578 4.532 3.960 -0.009 0.000 0.303 340 G HA3 0.578 4.532 3.960 -0.009 0.000 0.303 340 G C -0.461 174.513 174.900 0.124 0.000 1.341 340 G CA -0.089 45.127 45.100 0.193 0.000 0.784 340 G HN 0.528 nan 8.290 nan 0.000 0.497 341 A N -1.219 121.674 122.820 0.122 0.000 2.383 341 A HA 0.512 4.826 4.320 -0.009 0.000 0.225 341 A C 1.612 179.236 177.584 0.067 0.000 1.946 341 A CA 1.478 53.562 52.037 0.078 0.000 0.739 341 A CB -1.013 18.028 19.000 0.069 0.000 1.405 341 A HN 0.646 nan 8.150 nan 0.000 0.548 342 E N -0.206 120.032 120.200 0.063 0.000 2.908 342 E HA -0.323 4.021 4.350 -0.009 0.000 0.277 342 E C 0.955 177.568 176.600 0.021 0.000 0.971 342 E CA 1.670 58.092 56.400 0.037 0.000 1.114 342 E CB -1.191 28.528 29.700 0.031 0.000 1.189 342 E HN 0.775 nan 8.360 nan 0.000 0.469 343 A N -0.957 121.869 122.820 0.011 0.000 2.464 343 A HA 0.739 5.054 4.320 -0.009 0.000 0.268 343 A C -0.287 177.299 177.584 0.002 0.000 1.244 343 A CA 0.385 52.421 52.037 -0.003 0.000 0.871 343 A CB 2.038 21.023 19.000 -0.025 0.000 1.400 343 A HN 0.728 nan 8.150 nan 0.000 0.455 344 A N -2.149 120.665 122.820 -0.010 0.000 2.503 344 A HA 0.581 4.896 4.320 -0.009 0.000 0.208 344 A C 0.777 178.351 177.584 -0.018 0.000 2.086 344 A CA 0.983 53.016 52.037 -0.007 0.000 1.519 344 A CB -1.244 17.764 19.000 0.014 0.000 0.877 344 A HN 2.155 nan 8.150 nan 0.000 0.589 345 A N 0.453 123.257 122.820 -0.028 0.000 3.343 345 A HA 0.712 5.027 4.320 -0.009 0.000 0.151 345 A C 1.518 179.080 177.584 -0.036 0.000 0.831 345 A CA 2.116 54.134 52.037 -0.031 0.000 1.197 345 A CB -0.552 18.426 19.000 -0.036 0.000 0.961 345 A HN 2.246 nan 8.150 nan 0.000 0.538 346 A N -5.427 117.367 122.820 -0.044 0.000 3.367 346 A HA 0.403 4.718 4.320 -0.009 0.000 0.109 346 A C 1.346 178.897 177.584 -0.055 0.000 1.346 346 A CA 1.412 53.419 52.037 -0.049 0.000 1.555 346 A CB -1.040 17.937 19.000 -0.039 0.000 1.386 346 A HN 2.269 nan 8.150 nan 0.000 0.615 347 T N -0.164 114.362 114.554 -0.047 0.000 13.996 347 T HA -0.112 4.232 4.350 -0.009 0.000 0.419 347 T C 0.958 175.627 174.700 -0.052 0.000 1.441 347 T CA 1.761 63.832 62.100 -0.048 0.000 2.338 347 T CB -2.030 66.807 68.868 -0.053 0.000 2.768 347 T HN 2.559 nan 8.240 nan 0.000 0.351 348 A N 2.908 125.690 122.820 -0.062 0.000 2.260 348 A HA 0.705 5.019 4.320 -0.009 0.000 0.314 348 A C 0.560 178.097 177.584 -0.079 0.000 1.257 348 A CA -0.133 51.864 52.037 -0.066 0.000 0.871 348 A CB 0.819 19.778 19.000 -0.068 0.000 1.166 348 A HN 1.916 nan 8.150 nan 0.000 0.522 349 V N 2.840 122.709 119.914 -0.076 0.000 2.509 349 V HA 0.329 4.444 4.120 -0.009 0.000 0.297 349 V C 0.478 176.507 176.094 -0.107 0.000 1.014 349 V CA -0.080 62.167 62.300 -0.089 0.000 1.127 349 V CB -0.239 31.535 31.823 -0.081 0.000 0.925 349 V HN 0.574 nan 8.190 nan 0.000 0.480 350 V N 5.097 124.935 119.914 -0.127 0.000 3.295 350 V HA 0.903 5.017 4.120 -0.009 0.000 0.308 350 V C 1.034 177.025 176.094 -0.171 0.000 1.068 350 V CA 0.532 62.747 62.300 -0.142 0.000 1.062 350 V CB 1.684 33.414 31.823 -0.155 0.000 1.162 350 V HN 1.354 nan 8.190 nan 0.000 0.456 351 G N -0.144 108.565 108.800 -0.151 0.000 2.725 351 G HA2 0.587 4.541 3.960 -0.009 0.000 0.288 351 G HA3 0.587 4.541 3.960 -0.009 0.000 0.288 351 G C -1.546 173.323 174.900 -0.052 0.000 1.399 351 G CA -0.660 44.313 45.100 -0.210 0.000 0.859 351 G HN 0.254 nan 8.290 nan 0.000 0.479 352 F N 0.967 120.958 119.950 0.069 0.000 2.466 352 F HA 0.596 5.118 4.527 -0.009 0.000 0.363 352 F C 1.017 176.861 175.800 0.073 0.000 1.109 352 F CA -0.310 57.748 58.000 0.095 0.000 1.161 352 F CB 0.848 39.906 39.000 0.095 0.000 1.117 352 F HN 0.771 nan 8.300 nan 0.000 0.539 353 G N 1.289 110.258 108.800 0.283 0.000 2.158 353 G HA2 0.311 4.266 3.960 -0.009 0.000 0.238 353 G HA3 0.311 4.266 3.960 -0.009 0.000 0.238 353 G C -1.339 173.644 174.900 0.139 0.000 1.723 353 G CA -1.024 44.176 45.100 0.166 0.000 0.911 353 G HN 0.693 nan 8.290 nan 0.000 0.741 354 S N 1.914 117.680 115.700 0.110 0.000 2.499 354 S HA 0.711 5.175 4.470 -0.009 0.000 0.279 354 S C 1.100 175.730 174.600 0.049 0.000 1.219 354 S CA 0.152 58.406 58.200 0.091 0.000 1.062 354 S CB 0.890 64.133 63.200 0.071 0.000 0.978 354 S HN 1.326 nan 8.310 nan 0.000 0.489 355 S N 5.961 121.682 115.700 0.036 0.000 2.537 355 S HA 0.036 4.501 4.470 -0.009 0.000 0.280 355 S C -1.254 173.353 174.600 0.011 0.000 1.335 355 S CA -0.348 57.861 58.200 0.014 0.000 1.025 355 S CB -0.348 62.854 63.200 0.003 0.000 0.836 355 S HN 0.720 nan 8.310 nan 0.000 0.523 356 P HA -0.156 nan 4.420 nan 0.000 0.225 356 P C 0.390 177.690 177.300 0.000 0.000 1.154 356 P CA 1.726 64.828 63.100 0.002 0.000 0.933 356 P CB -0.042 31.657 31.700 -0.002 0.000 0.790 357 T N -2.166 112.387 114.554 -0.002 0.000 3.905 357 T HA 0.205 4.550 4.350 -0.009 0.000 0.227 357 T C -0.067 174.629 174.700 -0.007 0.000 1.055 357 T CA -0.544 61.553 62.100 -0.005 0.000 1.607 357 T CB -0.047 68.816 68.868 -0.007 0.000 0.781 357 T HN 0.086 nan 8.240 nan 0.000 0.639 358 S N 0.744 116.443 115.700 -0.002 0.000 2.608 358 S HA 0.369 4.834 4.470 -0.009 0.000 0.261 358 S C 1.206 175.798 174.600 -0.015 0.000 1.314 358 S CA -0.171 58.029 58.200 -0.001 0.000 0.992 358 S CB 0.700 63.911 63.200 0.019 0.000 0.935 358 S HN 0.524 nan 8.310 nan 0.000 0.564 359 T N -1.890 112.652 114.554 -0.020 0.000 3.243 359 T HA 0.260 4.605 4.350 -0.009 0.000 0.264 359 T C 0.211 174.871 174.700 -0.066 0.000 1.000 359 T CA -0.616 61.458 62.100 -0.043 0.000 0.901 359 T CB -1.140 67.707 68.868 -0.036 0.000 1.083 359 T HN 0.740 nan 8.240 nan 0.000 0.559 360 N N 0.676 119.348 118.700 -0.046 0.000 2.547 360 N HA 0.737 5.472 4.740 -0.009 0.000 0.301 360 N C -0.149 175.257 175.510 -0.174 0.000 1.328 360 N CA -0.811 52.199 53.050 -0.066 0.000 0.932 360 N CB 0.472 39.008 38.487 0.081 0.000 1.104 360 N HN 0.408 nan 8.380 nan 0.000 0.548 361 E N -3.099 116.971 120.200 -0.217 0.000 2.388 361 E HA 0.338 4.683 4.350 -0.009 0.000 0.269 361 E C -2.053 174.426 176.600 -0.200 0.000 1.172 361 E CA -0.652 55.596 56.400 -0.255 0.000 0.887 361 E CB 1.155 30.546 29.700 -0.515 0.000 1.544 361 E HN 0.766 nan 8.360 nan 0.000 0.451 362 E N 0.077 120.226 120.200 -0.084 0.000 2.383 362 E HA 0.545 4.889 4.350 -0.009 0.000 0.275 362 E C -1.967 174.728 176.600 0.159 0.000 0.918 362 E CA -0.595 55.804 56.400 -0.001 0.000 0.764 362 E CB 1.247 30.937 29.700 -0.017 0.000 1.252 362 E HN 0.326 nan 8.360 nan 0.000 0.449 363 F N 2.929 122.873 119.950 -0.010 0.000 2.824 363 F HA 0.328 4.849 4.527 -0.010 0.000 0.375 363 F C -1.240 174.540 175.800 -0.034 0.000 1.190 363 F CA -0.427 57.559 58.000 -0.024 0.000 1.180 363 F CB 0.929 39.879 39.000 -0.084 0.000 1.477 363 F HN 0.658 nan 8.300 nan 0.000 0.542 364 H N 3.597 122.583 119.070 -0.140 0.000 2.705 364 H HA 0.317 4.868 4.556 -0.009 0.000 0.291 364 H C -0.462 174.699 175.328 -0.278 0.000 1.085 364 H CA -0.414 55.539 56.048 -0.159 0.000 1.357 364 H CB 0.641 30.240 29.762 -0.271 0.000 1.419 364 H HN 0.569 nan 8.280 nan 0.000 0.462 365 C N 5.537 124.858 119.300 0.037 0.000 2.560 365 C HA 0.070 4.524 4.460 -0.009 0.000 0.506 365 C C 1.478 176.552 174.990 0.141 0.000 1.116 365 C CA -0.472 58.480 59.018 -0.110 0.000 1.425 365 C CB -2.266 25.306 27.740 -0.281 0.000 1.543 365 C HN 0.886 nan 8.230 nan 0.000 0.586 366 N N 0.675 119.343 118.700 -0.053 0.000 2.405 366 N HA -0.013 4.721 4.740 -0.009 0.000 0.175 366 N C 0.670 175.863 175.510 -0.528 0.000 1.051 366 N CA 0.058 53.074 53.050 -0.056 0.000 0.899 366 N CB 0.134 38.538 38.487 -0.137 0.000 1.000 366 N HN 0.800 nan 8.380 nan 0.000 0.451 367 H N -0.809 117.985 119.070 -0.460 0.000 2.812 367 H HA 0.447 4.997 4.556 -0.009 0.000 0.355 367 H C -2.979 172.355 175.328 0.010 0.000 1.207 367 H CA -2.421 53.221 56.048 -0.677 0.000 1.217 367 H CB 0.812 30.436 29.762 -0.230 0.000 1.874 367 H HN -0.231 nan 8.280 nan 0.000 0.581 368 P HA 0.001 nan 4.420 nan 0.000 0.265 368 P C -0.786 176.884 177.300 0.617 0.000 1.187 368 P CA 0.716 64.205 63.100 0.648 0.000 0.766 368 P CB 0.029 31.963 31.700 0.391 0.000 0.820 369 F N 0.642 120.833 119.950 0.402 0.000 2.741 369 F HA 0.609 5.131 4.527 -0.009 0.000 0.311 369 F C -1.905 174.111 175.800 0.359 0.000 1.149 369 F CA -1.714 56.475 58.000 0.314 0.000 0.930 369 F CB 0.458 39.595 39.000 0.229 0.000 1.312 369 F HN 0.102 nan 8.300 nan 0.000 0.450 370 L N 1.661 123.117 121.223 0.388 0.000 2.325 370 L HA 0.945 5.280 4.340 -0.009 0.000 0.278 370 L C -0.807 176.313 176.870 0.416 0.000 1.023 370 L CA -0.965 54.016 54.840 0.234 0.000 0.811 370 L CB 1.275 43.419 42.059 0.143 0.000 1.249 370 L HN 0.817 nan 8.230 nan 0.000 0.431 371 F N 0.821 120.772 119.950 0.001 0.000 2.692 371 F HA 0.967 5.489 4.527 -0.008 0.000 0.320 371 F C -1.091 174.697 175.800 -0.019 0.000 1.123 371 F CA -1.894 56.160 58.000 0.091 0.000 0.961 371 F CB 1.579 40.730 39.000 0.253 0.000 1.383 371 F HN 0.691 nan 8.300 nan 0.000 0.483 372 F N -0.690 119.171 119.950 -0.147 0.000 2.703 372 F HA 0.733 5.256 4.527 -0.008 0.000 0.308 372 F C -2.247 173.612 175.800 0.098 0.000 1.126 372 F CA -1.661 56.228 58.000 -0.185 0.000 0.959 372 F CB 1.320 40.158 39.000 -0.270 0.000 1.297 372 F HN 0.516 nan 8.300 nan 0.000 0.441 373 I N 4.676 125.397 120.570 0.250 0.000 2.330 373 I HA 0.418 4.582 4.170 -0.009 0.000 0.286 373 I C -0.138 176.055 176.117 0.127 0.000 1.025 373 I CA -0.704 60.677 61.300 0.136 0.000 1.197 373 I CB 1.042 39.092 38.000 0.083 0.000 1.358 373 I HN 0.728 nan 8.210 nan 0.000 0.467 374 R N 6.909 127.474 120.500 0.108 0.000 2.810 374 R HA 0.449 4.783 4.340 -0.009 0.000 0.245 374 R C -0.833 175.470 176.300 0.005 0.000 1.168 374 R CA -0.638 55.544 56.100 0.136 0.000 1.096 374 R CB 1.673 32.171 30.300 0.331 0.000 1.259 374 R HN 0.632 nan 8.270 nan 0.000 0.518 375 Q N 1.854 121.669 119.800 0.026 0.000 2.456 375 Q HA 0.167 4.501 4.340 -0.009 0.000 0.252 375 Q C -0.580 175.481 176.000 0.101 0.000 1.042 375 Q CA -0.216 55.610 55.803 0.038 0.000 0.766 375 Q CB 0.753 29.548 28.738 0.096 0.000 1.196 375 Q HN 0.769 nan 8.270 nan 0.000 0.504 376 N N 2.419 121.178 118.700 0.100 0.000 2.187 376 N HA -0.274 4.461 4.740 -0.009 0.000 0.194 376 N C 1.095 176.662 175.510 0.094 0.000 1.002 376 N CA 1.745 54.854 53.050 0.098 0.000 0.882 376 N CB 0.171 38.714 38.487 0.094 0.000 1.003 376 N HN 0.508 nan 8.380 nan 0.000 0.443 377 K N -0.130 120.332 120.400 0.104 0.000 1.978 377 K HA -0.058 4.257 4.320 -0.009 0.000 0.214 377 K C 1.129 177.779 176.600 0.082 0.000 1.049 377 K CA 1.743 58.086 56.287 0.094 0.000 0.939 377 K CB -0.665 31.900 32.500 0.108 0.000 0.721 377 K HN 0.385 nan 8.250 nan 0.000 0.441 378 T N 0.672 115.281 114.554 0.092 0.000 3.293 378 T HA 0.101 4.446 4.350 -0.009 0.000 0.276 378 T C -0.422 174.325 174.700 0.077 0.000 1.003 378 T CA -0.502 61.641 62.100 0.072 0.000 0.916 378 T CB -0.648 68.253 68.868 0.054 0.000 1.134 378 T HN 0.196 nan 8.240 nan 0.000 0.530 379 N N 0.776 119.531 118.700 0.092 0.000 2.712 379 N HA -0.195 4.540 4.740 -0.009 0.000 0.263 379 N C -0.731 174.834 175.510 0.092 0.000 0.954 379 N CA 0.474 53.587 53.050 0.106 0.000 0.812 379 N CB -2.214 36.332 38.487 0.099 0.000 0.912 379 N HN 0.517 nan 8.380 nan 0.000 0.551 380 S N -0.016 115.744 115.700 0.099 0.000 2.464 380 S HA 0.411 4.875 4.470 -0.009 0.000 0.313 380 S C 0.485 175.123 174.600 0.064 0.000 1.078 380 S CA -0.913 57.336 58.200 0.083 0.000 1.096 380 S CB 0.328 63.613 63.200 0.142 0.000 1.032 380 S HN 0.303 nan 8.310 nan 0.000 0.498 381 I N 3.489 124.085 120.570 0.043 0.000 2.598 381 I HA -0.014 4.150 4.170 -0.009 0.000 0.284 381 I C 1.042 177.153 176.117 -0.011 0.000 1.140 381 I CA 0.180 61.515 61.300 0.059 0.000 1.420 381 I CB 0.373 38.343 38.000 -0.050 0.000 1.387 381 I HN 0.655 nan 8.210 nan 0.000 0.553 382 L N 3.506 124.675 121.223 -0.089 0.000 2.701 382 L HA 0.561 4.896 4.340 -0.009 0.000 0.238 382 L C -0.171 176.461 176.870 -0.396 0.000 1.106 382 L CA 0.191 54.870 54.840 -0.269 0.000 0.898 382 L CB 0.036 41.781 42.059 -0.524 0.000 1.188 382 L HN 0.188 nan 8.230 nan 0.000 0.508 383 F N 0.101 120.012 119.950 -0.065 0.000 2.578 383 F HA 0.663 5.184 4.527 -0.009 0.000 0.311 383 F C -1.047 174.803 175.800 0.082 0.000 1.094 383 F CA -1.305 56.686 58.000 -0.015 0.000 0.923 383 F CB 1.991 41.031 39.000 0.066 0.000 1.230 383 F HN -0.131 nan 8.300 nan 0.000 0.450 384 Y N 1.041 121.360 120.300 0.032 0.000 2.409 384 Y HA 0.580 5.125 4.550 -0.008 0.000 0.321 384 Y C -0.614 175.054 175.900 -0.386 0.000 1.209 384 Y CA -0.594 57.322 58.100 -0.307 0.000 1.086 384 Y CB 1.740 39.864 38.460 -0.560 0.000 1.320 384 Y HN 0.785 nan 8.280 nan 0.000 0.440 385 G N 3.484 112.067 108.800 -0.363 0.000 2.706 385 G HA2 0.627 4.582 3.960 -0.009 0.000 0.307 385 G HA3 0.627 4.582 3.960 -0.009 0.000 0.307 385 G C -2.114 172.652 174.900 -0.224 0.000 1.307 385 G CA -1.328 43.727 45.100 -0.075 0.000 0.790 385 G HN 0.761 nan 8.290 nan 0.000 0.503 386 R N -1.334 119.218 120.500 0.086 0.000 2.502 386 R HA 0.621 4.956 4.340 -0.009 0.000 0.298 386 R C -1.966 174.359 176.300 0.042 0.000 1.018 386 R CA -0.746 55.420 56.100 0.111 0.000 0.899 386 R CB 1.250 31.679 30.300 0.215 0.000 1.181 386 R HN 0.330 nan 8.270 nan 0.000 0.444 387 F N 3.773 123.526 119.950 -0.328 0.000 2.413 387 F HA 0.285 4.807 4.527 -0.009 0.000 0.359 387 F C 0.940 176.573 175.800 -0.278 0.000 1.122 387 F CA 0.219 57.879 58.000 -0.567 0.000 1.160 387 F CB 1.726 39.942 39.000 -1.307 0.000 1.146 387 F HN 0.871 nan 8.300 nan 0.000 0.514 388 S N 2.819 118.238 115.700 -0.468 0.000 2.564 388 S HA 0.230 4.694 4.470 -0.009 0.000 0.231 388 S C 0.249 174.767 174.600 -0.136 0.000 1.067 388 S CA 0.457 58.592 58.200 -0.109 0.000 0.908 388 S CB -0.009 63.165 63.200 -0.043 0.000 0.809 388 S HN 0.566 nan 8.310 nan 0.000 0.491 389 S N 1.545 116.855 115.700 -0.651 0.000 2.543 389 S HA 0.732 5.197 4.470 -0.009 0.000 0.273 389 S C -3.234 170.916 174.600 -0.750 0.000 1.152 389 S CA -0.979 56.917 58.200 -0.506 0.000 0.910 389 S CB 1.782 64.880 63.200 -0.170 0.000 1.105 389 S HN 0.283 nan 8.310 nan 0.000 0.465 390 P HA 0.000 nan 4.420 nan 0.000 0.216 390 P CA 0.000 62.986 63.100 -0.190 0.000 0.800 390 P CB 0.000 31.686 31.700 -0.023 0.000 0.726