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 2lkf_1_A DATA FIRST_RESID 1 DATA SEQUENCE EGKITPVSVK KVDDKVTLYK TTATADSDKF KISQILTFNF IKDKSYDKDT DATA SEQUENCE LVLKATGNIN SGFVKPNPND YDFSKLYWGA KYNVSISSQS NDSVNVVDYA DATA SEQUENCE PKNQNEEFQV QNTLGYTFGG DISISNGLXX XLNGNTAFSE TINYKQESYR DATA SEQUENCE TTLSRNTNYK NVGWGVEAHK IMNNGWGPYG RDSFHPTYGN ELFLAGRQSS DATA SEQUENCE AYAGQNFIAQ HQMPLLSRSN FNPEFLSVLS HRQDGAKKSK ITVTYQREMD DATA SEQUENCE LYQIRWNGFY WAGANYKNFK TRTFKSTYEI DWENHKVKLL DTKETENNK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.605 176.600 0.008 0.000 1.382 1 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 1 E CB 0.000 29.701 29.700 0.001 0.000 0.812 2 G N -0.548 108.267 108.800 0.025 0.000 2.523 2 G HA2 0.574 4.419 3.960 -0.192 0.000 0.291 2 G HA3 0.574 4.419 3.960 -0.192 0.000 0.291 2 G C -1.264 173.668 174.900 0.052 0.000 1.450 2 G CA 0.338 45.461 45.100 0.038 0.000 0.790 2 G HN 0.507 nan 8.290 nan 0.000 0.496 3 K N -1.147 119.288 120.400 0.058 0.000 2.234 3 K HA 0.798 5.003 4.320 -0.192 0.000 0.263 3 K C -1.272 175.374 176.600 0.077 0.000 1.006 3 K CA -0.869 55.456 56.287 0.064 0.000 0.854 3 K CB 1.233 33.758 32.500 0.041 0.000 1.497 3 K HN 0.429 nan 8.250 nan 0.000 0.417 4 I N 1.050 121.660 120.570 0.067 0.000 2.437 4 I HA 0.335 4.390 4.170 -0.192 0.000 0.298 4 I C -0.066 176.076 176.117 0.042 0.000 0.984 4 I CA -0.486 60.849 61.300 0.059 0.000 1.214 4 I CB 1.904 39.933 38.000 0.048 0.000 1.365 4 I HN 0.647 nan 8.210 nan 0.000 0.469 5 T N 2.919 117.500 114.554 0.045 0.000 2.909 5 T HA 0.532 4.767 4.350 -0.192 0.000 0.286 5 T C -2.518 172.205 174.700 0.039 0.000 1.002 5 T CA -1.951 60.174 62.100 0.042 0.000 1.074 5 T CB 1.086 69.983 68.868 0.048 0.000 0.984 5 T HN 0.173 nan 8.240 nan 0.000 0.495 6 P HA 0.178 nan 4.420 nan 0.000 0.268 6 P C -0.331 177.000 177.300 0.051 0.000 1.208 6 P CA -0.550 62.569 63.100 0.032 0.000 0.777 6 P CB 0.307 32.024 31.700 0.029 0.000 0.875 7 V N 2.093 122.039 119.914 0.054 0.000 2.673 7 V HA 0.128 4.133 4.120 -0.192 0.000 0.303 7 V C 0.822 176.982 176.094 0.111 0.000 1.046 7 V CA 0.494 62.852 62.300 0.096 0.000 1.126 7 V CB 0.351 32.228 31.823 0.090 0.000 0.934 7 V HN 0.712 nan 8.190 nan 0.000 0.487 8 S N 4.861 120.635 115.700 0.124 0.000 2.501 8 S HA 0.742 5.097 4.470 -0.192 0.000 0.301 8 S C -0.903 173.745 174.600 0.079 0.000 1.096 8 S CA -0.709 57.544 58.200 0.088 0.000 1.063 8 S CB 1.825 65.064 63.200 0.065 0.000 1.042 8 S HN 0.431 nan 8.310 nan 0.000 0.494 9 V N 2.809 122.739 119.914 0.027 0.000 2.483 9 V HA 0.690 4.695 4.120 -0.192 0.000 0.295 9 V C -0.281 175.741 176.094 -0.120 0.000 1.035 9 V CA -0.705 61.536 62.300 -0.099 0.000 0.896 9 V CB 1.501 33.300 31.823 -0.040 0.000 0.986 9 V HN 0.985 nan 8.190 nan 0.000 0.447 10 K N 3.861 124.135 120.400 -0.210 0.000 2.723 10 K HA 0.347 4.552 4.320 -0.192 0.000 0.229 10 K C -0.556 175.963 176.600 -0.135 0.000 1.022 10 K CA -0.402 55.815 56.287 -0.117 0.000 1.045 10 K CB 0.895 33.360 32.500 -0.058 0.000 1.227 10 K HN 0.622 nan 8.250 nan 0.000 0.516 11 K N 2.310 122.652 120.400 -0.096 0.000 2.355 11 K HA 0.148 4.353 4.320 -0.192 0.000 0.270 11 K C -0.072 176.530 176.600 0.004 0.000 1.003 11 K CA -0.022 56.230 56.287 -0.057 0.000 0.957 11 K CB 0.755 33.240 32.500 -0.024 0.000 0.939 11 K HN 0.387 nan 8.250 nan 0.000 0.482 12 V N 1.716 121.661 119.914 0.052 0.000 3.251 12 V HA 0.150 4.155 4.120 -0.192 0.000 0.239 12 V C -0.259 175.943 176.094 0.180 0.000 1.332 12 V CA 0.368 62.749 62.300 0.134 0.000 1.224 12 V CB 0.539 32.471 31.823 0.183 0.000 1.004 12 V HN 0.808 nan 8.190 nan 0.000 0.464 13 D N -1.439 119.060 120.400 0.164 0.000 2.664 13 D HA 0.323 4.848 4.640 -0.192 0.000 0.292 13 D C -0.009 176.340 176.300 0.082 0.000 1.214 13 D CA -0.484 53.589 54.000 0.123 0.000 0.932 13 D CB 1.337 42.244 40.800 0.177 0.000 1.420 13 D HN -0.201 nan 8.370 nan 0.000 0.471 14 D N -0.299 120.132 120.400 0.051 0.000 2.224 14 D HA -0.039 4.486 4.640 -0.192 0.000 0.205 14 D C 1.166 177.510 176.300 0.074 0.000 0.965 14 D CA 1.083 55.112 54.000 0.048 0.000 0.852 14 D CB 0.418 41.233 40.800 0.026 0.000 0.947 14 D HN 0.241 nan 8.370 nan 0.000 0.494 15 K N -0.189 120.271 120.400 0.099 0.000 2.121 15 K HA 0.120 4.325 4.320 -0.192 0.000 0.203 15 K C 0.604 177.312 176.600 0.181 0.000 1.041 15 K CA 0.246 56.618 56.287 0.141 0.000 0.969 15 K CB 0.571 33.167 32.500 0.159 0.000 0.799 15 K HN -0.147 nan 8.250 nan 0.000 0.456 16 V N 2.699 122.753 119.914 0.232 0.000 2.383 16 V HA 0.203 4.208 4.120 -0.192 0.000 0.275 16 V C -0.358 175.791 176.094 0.091 0.000 1.036 16 V CA -0.286 62.137 62.300 0.205 0.000 0.889 16 V CB 1.285 33.295 31.823 0.312 0.000 0.985 16 V HN 0.224 nan 8.190 nan 0.000 0.459 17 T N 6.294 120.847 114.554 -0.002 0.000 2.893 17 T HA 0.698 4.933 4.350 -0.192 0.000 0.293 17 T C -0.672 173.839 174.700 -0.314 0.000 1.027 17 T CA -0.501 61.496 62.100 -0.172 0.000 0.988 17 T CB 1.580 70.316 68.868 -0.220 0.000 1.043 17 T HN 0.357 nan 8.240 nan 0.000 0.461 18 L N 2.773 123.743 121.223 -0.421 0.000 2.333 18 L HA 0.592 4.817 4.340 -0.192 0.000 0.280 18 L C -1.362 175.229 176.870 -0.465 0.000 1.004 18 L CA -1.024 53.609 54.840 -0.346 0.000 0.820 18 L CB 1.098 43.070 42.059 -0.145 0.000 1.247 18 L HN 0.646 nan 8.230 nan 0.000 0.416 19 Y N 2.179 122.444 120.300 -0.058 0.000 2.341 19 Y HA 0.485 4.920 4.550 -0.192 0.000 0.338 19 Y C -0.047 175.931 175.900 0.130 0.000 0.965 19 Y CA -0.677 57.418 58.100 -0.008 0.000 1.108 19 Y CB 1.879 40.251 38.460 -0.147 0.000 1.180 19 Y HN 0.406 nan 8.280 nan 0.000 0.458 20 K N 2.094 122.635 120.400 0.236 0.000 2.345 20 K HA 0.649 4.854 4.320 -0.192 0.000 0.255 20 K C -1.276 175.441 176.600 0.195 0.000 0.934 20 K CA -0.382 56.032 56.287 0.212 0.000 0.801 20 K CB 1.848 34.432 32.500 0.139 0.000 1.137 20 K HN 0.737 nan 8.250 nan 0.000 0.424 21 T N 1.477 116.163 114.554 0.221 0.000 2.916 21 T HA 0.422 4.657 4.350 -0.192 0.000 0.305 21 T C -1.445 173.369 174.700 0.191 0.000 1.119 21 T CA -0.323 61.874 62.100 0.162 0.000 1.008 21 T CB 1.662 70.600 68.868 0.118 0.000 1.129 21 T HN 0.505 nan 8.240 nan 0.000 0.480 22 T N 3.079 117.712 114.554 0.131 0.000 2.812 22 T HA 0.748 4.983 4.350 -0.192 0.000 0.282 22 T C -0.519 174.240 174.700 0.098 0.000 0.990 22 T CA -0.484 61.692 62.100 0.127 0.000 0.960 22 T CB 1.239 70.154 68.868 0.077 0.000 0.948 22 T HN 0.887 nan 8.240 nan 0.000 0.438 23 A N 2.815 125.698 122.820 0.104 0.000 2.325 23 A HA 0.882 5.087 4.320 -0.192 0.000 0.333 23 A C 0.107 177.751 177.584 0.100 0.000 1.155 23 A CA -0.817 51.269 52.037 0.081 0.000 0.814 23 A CB 0.744 19.706 19.000 -0.065 0.000 1.206 23 A HN 0.805 nan 8.150 nan 0.000 0.482 24 T N -0.804 113.832 114.554 0.135 0.000 2.937 24 T HA 0.735 4.970 4.350 -0.192 0.000 0.297 24 T C -0.602 174.186 174.700 0.146 0.000 0.991 24 T CA -0.020 62.148 62.100 0.112 0.000 0.990 24 T CB 1.336 70.243 68.868 0.065 0.000 0.991 24 T HN 1.651 nan 8.240 nan 0.000 0.440 25 A N 2.946 125.866 122.820 0.167 0.000 2.371 25 A HA 0.786 4.991 4.320 -0.192 0.000 0.311 25 A C -1.050 176.596 177.584 0.103 0.000 1.068 25 A CA -0.790 51.377 52.037 0.217 0.000 0.744 25 A CB 1.247 20.470 19.000 0.372 0.000 1.239 25 A HN 0.839 nan 8.150 nan 0.000 0.435 26 D N 0.976 121.337 120.400 -0.064 0.000 2.575 26 D HA 0.447 4.972 4.640 -0.192 0.000 0.236 26 D C -0.983 174.904 176.300 -0.688 0.000 1.075 26 D CA -0.101 53.694 54.000 -0.342 0.000 0.860 26 D CB 2.204 42.902 40.800 -0.170 0.000 1.475 26 D HN 0.389 nan 8.370 nan 0.000 0.474 27 S N 0.359 115.493 115.700 -0.944 0.000 2.577 27 S HA 0.361 4.716 4.470 -0.192 0.000 0.294 27 S C 0.621 174.994 174.600 -0.377 0.000 1.161 27 S CA -0.209 57.490 58.200 -0.834 0.000 1.143 27 S CB 0.374 62.958 63.200 -1.027 0.000 0.991 27 S HN 0.497 nan 8.310 nan 0.000 0.475 28 D N 3.969 124.222 120.400 -0.244 0.000 2.224 28 D HA -0.024 4.501 4.640 -0.192 0.000 0.205 28 D C 1.719 177.978 176.300 -0.069 0.000 0.965 28 D CA 1.142 55.068 54.000 -0.123 0.000 0.852 28 D CB -0.314 40.434 40.800 -0.087 0.000 0.947 28 D HN 0.680 nan 8.370 nan 0.000 0.494 29 K N -1.013 119.320 120.400 -0.112 0.000 1.985 29 K HA -0.042 4.163 4.320 -0.192 0.000 0.210 29 K C 1.367 178.088 176.600 0.201 0.000 1.047 29 K CA 1.347 57.624 56.287 -0.017 0.000 0.932 29 K CB -0.163 32.251 32.500 -0.144 0.000 0.716 29 K HN 0.351 nan 8.250 nan 0.000 0.439 30 F N 1.242 121.174 119.950 -0.030 0.000 2.811 30 F HA 0.158 4.571 4.527 -0.191 0.000 0.301 30 F C 0.178 175.978 175.800 0.001 0.000 1.151 30 F CA 0.249 58.250 58.000 0.000 0.000 1.412 30 F CB -0.459 38.561 39.000 0.033 0.000 1.113 30 F HN 0.040 nan 8.300 nan 0.000 0.579 31 K N 0.730 121.209 120.400 0.131 0.000 3.148 31 K HA -0.212 3.993 4.320 -0.192 0.000 0.267 31 K C -0.437 176.215 176.600 0.087 0.000 0.996 31 K CA 0.358 56.689 56.287 0.073 0.000 0.737 31 K CB -1.876 30.679 32.500 0.092 0.000 1.308 31 K HN 0.260 nan 8.250 nan 0.000 0.470 32 I N 0.377 120.967 120.570 0.034 0.000 2.433 32 I HA 0.175 4.230 4.170 -0.192 0.000 0.292 32 I C 0.101 176.173 176.117 -0.075 0.000 1.001 32 I CA -0.686 60.663 61.300 0.081 0.000 1.119 32 I CB 2.010 40.131 38.000 0.201 0.000 1.289 32 I HN 0.065 nan 8.210 nan 0.000 0.438 33 S N 6.384 122.104 115.700 0.034 0.000 2.659 33 S HA 0.449 4.804 4.470 -0.192 0.000 0.312 33 S C -0.802 173.823 174.600 0.042 0.000 1.114 33 S CA -0.613 57.577 58.200 -0.016 0.000 1.063 33 S CB 0.982 64.182 63.200 0.000 0.000 0.996 33 S HN 0.606 nan 8.310 nan 0.000 0.478 34 Q N 3.378 123.148 119.800 -0.049 0.000 2.222 34 Q HA 0.628 4.853 4.340 -0.192 0.000 0.252 34 Q C -0.835 175.160 176.000 -0.008 0.000 0.926 34 Q CA -0.572 55.132 55.803 -0.166 0.000 0.899 34 Q CB 1.903 30.430 28.738 -0.352 0.000 1.250 34 Q HN 0.695 nan 8.270 nan 0.000 0.441 35 I N 3.198 123.782 120.570 0.023 0.000 2.529 35 I HA 0.260 4.315 4.170 -0.192 0.000 0.284 35 I C -1.261 174.856 176.117 0.001 0.000 1.088 35 I CA -0.326 60.990 61.300 0.026 0.000 1.062 35 I CB 1.276 39.291 38.000 0.025 0.000 1.218 35 I HN 0.353 nan 8.210 nan 0.000 0.442 36 L N 5.883 127.090 121.223 -0.026 0.000 2.294 36 L HA 0.493 4.718 4.340 -0.192 0.000 0.283 36 L C -0.251 176.532 176.870 -0.145 0.000 1.015 36 L CA -0.429 54.320 54.840 -0.151 0.000 0.831 36 L CB 1.588 43.507 42.059 -0.234 0.000 1.217 36 L HN 0.468 nan 8.230 nan 0.000 0.420 37 T N 3.166 117.597 114.554 -0.206 0.000 2.753 37 T HA 0.462 4.697 4.350 -0.192 0.000 0.297 37 T C -0.339 174.218 174.700 -0.238 0.000 0.981 37 T CA -0.207 61.838 62.100 -0.091 0.000 0.956 37 T CB 0.065 68.911 68.868 -0.035 0.000 0.936 37 T HN 0.073 nan 8.240 nan 0.000 0.463 38 F N 3.227 123.104 119.950 -0.123 0.000 2.411 38 F HA 0.355 4.768 4.527 -0.191 0.000 0.355 38 F C 1.069 176.736 175.800 -0.223 0.000 1.117 38 F CA -1.007 56.834 58.000 -0.265 0.000 1.139 38 F CB 0.725 39.520 39.000 -0.342 0.000 1.120 38 F HN 0.385 nan 8.300 nan 0.000 0.493 39 N N 4.805 123.385 118.700 -0.200 0.000 2.564 39 N HA 0.220 4.846 4.740 -0.192 0.000 0.248 39 N C -1.279 174.032 175.510 -0.331 0.000 0.986 39 N CA -0.339 52.603 53.050 -0.180 0.000 0.921 39 N CB 0.966 39.330 38.487 -0.205 0.000 1.136 39 N HN 0.331 nan 8.380 nan 0.000 0.509 40 F N 1.955 121.858 119.950 -0.079 0.000 2.445 40 F HA 0.387 4.799 4.527 -0.191 0.000 0.359 40 F C 1.023 176.752 175.800 -0.118 0.000 1.101 40 F CA -0.394 57.585 58.000 -0.035 0.000 1.177 40 F CB 0.821 39.873 39.000 0.087 0.000 1.110 40 F HN 0.188 nan 8.300 nan 0.000 0.522 41 I N 5.204 125.755 120.570 -0.032 0.000 2.371 41 I HA 0.239 4.294 4.170 -0.192 0.000 0.282 41 I C -0.493 175.617 176.117 -0.011 0.000 1.031 41 I CA -0.946 60.226 61.300 -0.214 0.000 1.180 41 I CB 0.726 38.326 38.000 -0.666 0.000 1.336 41 I HN 0.294 nan 8.210 nan 0.000 0.467 42 K N 4.818 125.271 120.400 0.089 0.000 2.263 42 K HA 0.284 4.489 4.320 -0.192 0.000 0.282 42 K C -0.650 176.045 176.600 0.159 0.000 1.089 42 K CA -0.322 56.076 56.287 0.185 0.000 0.907 42 K CB 1.018 33.680 32.500 0.270 0.000 1.148 42 K HN 0.416 nan 8.250 nan 0.000 0.470 43 D N 2.462 122.989 120.400 0.211 0.000 2.408 43 D HA 0.179 4.704 4.640 -0.192 0.000 0.243 43 D C 0.326 176.779 176.300 0.256 0.000 1.075 43 D CA -0.350 53.811 54.000 0.269 0.000 0.832 43 D CB 1.098 42.135 40.800 0.395 0.000 1.162 43 D HN 0.210 nan 8.370 nan 0.000 0.515 44 K N 0.709 121.234 120.400 0.209 0.000 2.288 44 K HA -0.050 4.155 4.320 -0.192 0.000 0.201 44 K C 1.447 178.145 176.600 0.164 0.000 1.048 44 K CA 0.664 57.048 56.287 0.163 0.000 0.956 44 K CB 0.188 32.764 32.500 0.126 0.000 0.746 44 K HN 0.313 nan 8.250 nan 0.000 0.461 45 S N -0.327 115.497 115.700 0.207 0.000 2.660 45 S HA 0.054 4.410 4.470 -0.192 0.000 0.227 45 S C -0.399 174.368 174.600 0.280 0.000 0.948 45 S CA -0.572 57.746 58.200 0.197 0.000 0.948 45 S CB -0.144 63.162 63.200 0.176 0.000 0.779 45 S HN 0.205 nan 8.310 nan 0.000 0.487 46 Y N 2.220 122.594 120.300 0.123 0.000 2.470 46 Y HA 0.378 4.813 4.550 -0.191 0.000 0.341 46 Y C -0.838 175.119 175.900 0.096 0.000 1.021 46 Y CA -1.887 56.283 58.100 0.118 0.000 1.025 46 Y CB 1.570 40.135 38.460 0.176 0.000 1.266 46 Y HN 0.232 nan 8.280 nan 0.000 0.448 47 D N 3.412 123.573 120.400 -0.399 0.000 2.519 47 D HA 0.136 4.661 4.640 -0.192 0.000 0.238 47 D C -0.559 175.513 176.300 -0.381 0.000 1.192 47 D CA 0.182 53.998 54.000 -0.306 0.000 0.835 47 D CB -0.029 40.632 40.800 -0.232 0.000 0.975 47 D HN 0.364 nan 8.370 nan 0.000 0.490 48 K N 0.396 120.563 120.400 -0.389 0.000 2.550 48 K HA 0.168 4.373 4.320 -0.192 0.000 0.252 48 K C -1.543 175.170 176.600 0.188 0.000 0.943 48 K CA -0.719 55.481 56.287 -0.145 0.000 0.806 48 K CB 1.944 34.328 32.500 -0.193 0.000 1.289 48 K HN -0.111 nan 8.250 nan 0.000 0.435 49 D N 1.801 122.302 120.400 0.170 0.000 2.302 49 D HA 0.185 4.710 4.640 -0.192 0.000 0.248 49 D C -0.423 176.112 176.300 0.392 0.000 1.094 49 D CA 0.277 54.471 54.000 0.323 0.000 0.897 49 D CB 1.546 42.597 40.800 0.418 0.000 1.200 49 D HN 0.290 nan 8.370 nan 0.000 0.429 50 T N 1.555 116.324 114.554 0.359 0.000 2.841 50 T HA 0.486 4.721 4.350 -0.192 0.000 0.283 50 T C -0.514 174.300 174.700 0.191 0.000 1.000 50 T CA -0.649 61.614 62.100 0.271 0.000 0.977 50 T CB 1.297 70.228 68.868 0.105 0.000 0.979 50 T HN 0.154 nan 8.240 nan 0.000 0.446 51 L N 4.022 125.347 121.223 0.171 0.000 2.372 51 L HA 0.681 4.906 4.340 -0.192 0.000 0.274 51 L C -1.241 175.557 176.870 -0.119 0.000 0.988 51 L CA -0.544 54.215 54.840 -0.135 0.000 0.833 51 L CB 1.333 43.208 42.059 -0.307 0.000 1.236 51 L HN 0.443 nan 8.230 nan 0.000 0.410 52 V N 6.363 126.152 119.914 -0.209 0.000 2.304 52 V HA 0.336 4.341 4.120 -0.192 0.000 0.269 52 V C -0.169 175.846 176.094 -0.132 0.000 1.036 52 V CA -0.443 61.808 62.300 -0.081 0.000 0.840 52 V CB 1.080 32.908 31.823 0.009 0.000 1.036 52 V HN 0.663 nan 8.190 nan 0.000 0.466 53 L N 5.664 126.792 121.223 -0.157 0.000 2.276 53 L HA 0.540 4.765 4.340 -0.192 0.000 0.286 53 L C -0.094 176.682 176.870 -0.157 0.000 1.061 53 L CA 0.111 54.760 54.840 -0.319 0.000 0.807 53 L CB 1.021 42.815 42.059 -0.441 0.000 1.177 53 L HN 0.605 nan 8.230 nan 0.000 0.429 54 K N 4.891 125.184 120.400 -0.180 0.000 2.394 54 K HA 0.780 4.985 4.320 -0.192 0.000 0.260 54 K C -1.294 175.250 176.600 -0.094 0.000 0.967 54 K CA -0.552 55.687 56.287 -0.080 0.000 0.855 54 K CB 1.306 33.779 32.500 -0.045 0.000 1.101 54 K HN 0.781 nan 8.250 nan 0.000 0.433 55 A N 3.431 126.241 122.820 -0.016 0.000 2.260 55 A HA 0.483 4.688 4.320 -0.192 0.000 0.314 55 A C -0.058 177.568 177.584 0.070 0.000 1.257 55 A CA -0.438 51.640 52.037 0.069 0.000 0.871 55 A CB 0.649 19.774 19.000 0.209 0.000 1.166 55 A HN 0.885 nan 8.150 nan 0.000 0.522 56 T N -0.320 114.275 114.554 0.069 0.000 2.676 56 T HA 0.960 5.195 4.350 -0.192 0.000 0.269 56 T C 0.572 175.333 174.700 0.101 0.000 0.952 56 T CA 0.026 62.126 62.100 0.000 0.000 1.040 56 T CB 1.284 70.120 68.868 -0.053 0.000 1.352 56 T HN 2.410 nan 8.240 nan 0.000 0.554 57 G N 0.775 109.587 108.800 0.019 0.000 2.317 57 G HA2 0.244 4.089 3.960 -0.192 0.000 0.196 57 G HA3 0.244 4.089 3.960 -0.192 0.000 0.196 57 G C -1.129 173.776 174.900 0.008 0.000 1.255 57 G CA -0.100 45.042 45.100 0.070 0.000 1.243 57 G HN 1.313 nan 8.290 nan 0.000 0.535 58 N N -0.938 117.816 118.700 0.090 0.000 2.446 58 N HA 0.626 5.251 4.740 -0.192 0.000 0.272 58 N C -1.491 174.107 175.510 0.145 0.000 1.127 58 N CA -0.687 52.381 53.050 0.029 0.000 0.896 58 N CB 1.615 40.106 38.487 0.006 0.000 1.658 58 N HN 0.754 nan 8.380 nan 0.000 0.483 59 I N 1.910 122.560 120.570 0.133 0.000 2.439 59 I HA 0.319 4.374 4.170 -0.192 0.000 0.285 59 I C -0.080 176.212 176.117 0.292 0.000 1.021 59 I CA -0.878 60.593 61.300 0.286 0.000 1.091 59 I CB 1.572 39.840 38.000 0.446 0.000 1.242 59 I HN 0.547 nan 8.210 nan 0.000 0.439 60 N N 3.145 121.997 118.700 0.254 0.000 2.479 60 N HA 0.024 4.649 4.740 -0.192 0.000 0.257 60 N C 1.000 176.701 175.510 0.317 0.000 1.232 60 N CA 0.342 53.530 53.050 0.230 0.000 0.920 60 N CB 1.497 40.083 38.487 0.164 0.000 1.105 60 N HN 0.599 nan 8.380 nan 0.000 0.444 61 S N 2.257 118.144 115.700 0.311 0.000 2.368 61 S HA -0.061 4.294 4.470 -0.192 0.000 0.225 61 S C 1.274 176.011 174.600 0.228 0.000 1.030 61 S CA 1.896 60.300 58.200 0.339 0.000 0.999 61 S CB -0.561 62.831 63.200 0.320 0.000 0.844 61 S HN 0.939 nan 8.310 nan 0.000 0.459 62 G N -0.198 108.722 108.800 0.201 0.000 2.176 62 G HA2 -0.274 3.571 3.960 -0.192 0.000 0.253 62 G HA3 -0.274 3.571 3.960 -0.192 0.000 0.253 62 G C 0.170 175.170 174.900 0.167 0.000 0.979 62 G CA 0.089 45.263 45.100 0.123 0.000 0.641 62 G HN 0.585 nan 8.290 nan 0.000 0.530 63 F N 1.686 121.706 119.950 0.116 0.000 2.549 63 F HA 0.360 4.774 4.527 -0.188 0.000 0.400 63 F C 0.576 176.435 175.800 0.098 0.000 1.011 63 F CA 0.450 58.531 58.000 0.135 0.000 1.148 63 F CB 0.615 39.682 39.000 0.112 0.000 0.993 63 F HN 0.043 nan 8.300 nan 0.000 0.540 64 V N 7.950 127.540 119.914 -0.539 0.000 2.313 64 V HA 0.174 4.180 4.120 -0.192 0.000 0.278 64 V C 0.020 175.661 176.094 -0.755 0.000 1.017 64 V CA -1.037 61.017 62.300 -0.410 0.000 0.823 64 V CB 1.056 32.827 31.823 -0.087 0.000 1.010 64 V HN 0.733 nan 8.190 nan 0.000 0.443 65 K N 6.965 126.989 120.400 -0.627 0.000 2.286 65 K HA 0.398 4.603 4.320 -0.192 0.000 0.256 65 K C -2.429 174.009 176.600 -0.270 0.000 0.999 65 K CA -0.993 55.027 56.287 -0.445 0.000 0.908 65 K CB 0.311 32.776 32.500 -0.058 0.000 0.981 65 K HN 0.394 nan 8.250 nan 0.000 0.500 66 P HA 0.079 nan 4.420 nan 0.000 0.284 66 P C -1.349 175.941 177.300 -0.016 0.000 1.258 66 P CA -0.553 62.476 63.100 -0.118 0.000 0.824 66 P CB 0.767 32.404 31.700 -0.105 0.000 1.038 67 N N 2.971 121.679 118.700 0.012 0.000 2.442 67 N HA 0.065 4.690 4.740 -0.192 0.000 0.265 67 N C -1.180 174.364 175.510 0.057 0.000 1.138 67 N CA -1.571 51.498 53.050 0.032 0.000 0.956 67 N CB 0.664 39.178 38.487 0.045 0.000 1.067 67 N HN 0.241 nan 8.380 nan 0.000 0.474 68 P HA -0.076 nan 4.420 nan 0.000 0.234 68 P C -0.174 177.120 177.300 -0.010 0.000 1.167 68 P CA 0.887 63.994 63.100 0.012 0.000 0.763 68 P CB 0.262 31.944 31.700 -0.031 0.000 0.835 69 N N 0.007 118.731 118.700 0.040 0.000 2.336 69 N HA 0.010 4.635 4.740 -0.192 0.000 0.189 69 N C -0.032 175.685 175.510 0.345 0.000 1.113 69 N CA 0.336 53.446 53.050 0.100 0.000 0.858 69 N CB -0.070 38.455 38.487 0.063 0.000 0.970 69 N HN 0.173 nan 8.380 nan 0.000 0.471 70 D N 0.396 120.972 120.400 0.292 0.000 2.371 70 D HA -0.045 4.480 4.640 -0.192 0.000 0.256 70 D C 0.819 177.365 176.300 0.410 0.000 1.193 70 D CA -0.054 54.121 54.000 0.292 0.000 0.881 70 D CB 0.989 41.895 40.800 0.177 0.000 1.143 70 D HN 0.135 nan 8.370 nan 0.000 0.473 71 Y N 2.165 122.565 120.300 0.167 0.000 2.230 71 Y HA -0.057 4.379 4.550 -0.190 0.000 0.294 71 Y C 1.483 177.413 175.900 0.051 0.000 1.120 71 Y CA 1.231 59.296 58.100 -0.059 0.000 1.129 71 Y CB 0.581 38.856 38.460 -0.308 0.000 1.040 71 Y HN 0.290 nan 8.280 nan 0.000 0.519 72 D N -1.576 118.867 120.400 0.072 0.000 2.423 72 D HA 0.044 4.569 4.640 -0.192 0.000 0.212 72 D C -0.819 175.646 176.300 0.275 0.000 1.060 72 D CA 0.436 54.454 54.000 0.029 0.000 0.872 72 D CB 0.607 41.427 40.800 0.033 0.000 1.012 72 D HN 0.119 nan 8.370 nan 0.000 0.503 73 F N 0.849 120.885 119.950 0.143 0.000 2.547 73 F HA 0.503 4.917 4.527 -0.189 0.000 0.316 73 F C -0.951 174.947 175.800 0.163 0.000 1.121 73 F CA -0.773 57.318 58.000 0.152 0.000 0.911 73 F CB 2.059 41.112 39.000 0.089 0.000 1.179 73 F HN -0.376 nan 8.300 nan 0.000 0.443 74 S N 4.695 119.990 115.700 -0.675 0.000 2.579 74 S HA 0.762 5.117 4.470 -0.192 0.000 0.272 74 S C -1.686 172.627 174.600 -0.478 0.000 1.141 74 S CA -0.794 57.150 58.200 -0.428 0.000 0.843 74 S CB 1.537 64.757 63.200 0.033 0.000 1.122 74 S HN 0.849 nan 8.310 nan 0.000 0.468 75 K N 1.396 121.627 120.400 -0.283 0.000 2.512 75 K HA 0.833 5.038 4.320 -0.192 0.000 0.263 75 K C -1.596 174.826 176.600 -0.297 0.000 0.966 75 K CA -0.984 55.147 56.287 -0.260 0.000 0.851 75 K CB 1.349 33.665 32.500 -0.307 0.000 1.395 75 K HN 0.509 nan 8.250 nan 0.000 0.440 76 L N -2.160 118.852 121.223 -0.353 0.000 2.409 76 L HA 0.642 4.867 4.340 -0.192 0.000 0.255 76 L C -1.709 175.011 176.870 -0.250 0.000 1.027 76 L CA -0.901 53.717 54.840 -0.369 0.000 0.834 76 L CB 1.318 43.034 42.059 -0.573 0.000 1.426 76 L HN 0.661 nan 8.230 nan 0.000 0.411 77 Y N 1.569 121.800 120.300 -0.115 0.000 2.350 77 Y HA 0.741 5.177 4.550 -0.191 0.000 0.338 77 Y C -0.948 175.090 175.900 0.230 0.000 0.961 77 Y CA -0.175 57.974 58.100 0.082 0.000 1.100 77 Y CB 1.834 40.284 38.460 -0.016 0.000 1.179 77 Y HN 0.777 nan 8.280 nan 0.000 0.454 78 W N 1.278 122.772 121.300 0.323 0.000 2.975 78 W HA 0.786 5.340 4.660 -0.176 0.000 0.342 78 W C -0.686 176.022 176.519 0.315 0.000 1.168 78 W CA -2.396 55.212 57.345 0.439 0.000 1.141 78 W CB 1.328 31.087 29.460 0.498 0.000 1.445 78 W HN 0.781 nan 8.180 nan 0.000 0.560 79 G N 0.821 109.841 108.800 0.367 0.000 2.448 79 G HA2 0.441 4.286 3.960 -0.192 0.000 0.309 79 G HA3 0.441 4.286 3.960 -0.192 0.000 0.309 79 G C 0.315 175.166 174.900 -0.081 0.000 1.027 79 G CA 0.140 45.250 45.100 0.017 0.000 1.104 79 G HN 0.793 nan 8.290 nan 0.000 0.428 80 A N 2.890 125.373 122.820 -0.562 0.000 2.044 80 A HA 0.417 4.622 4.320 -0.192 0.000 0.213 80 A C 1.139 178.566 177.584 -0.262 0.000 1.169 80 A CA 0.810 52.415 52.037 -0.720 0.000 0.724 80 A CB 0.295 18.617 19.000 -1.130 0.000 0.840 80 A HN 0.512 nan 8.150 nan 0.000 0.463 81 K N -1.040 119.187 120.400 -0.289 0.000 2.543 81 K HA 0.521 4.726 4.320 -0.192 0.000 0.255 81 K C -2.265 174.134 176.600 -0.336 0.000 0.934 81 K CA -0.571 55.619 56.287 -0.161 0.000 0.810 81 K CB 1.333 33.764 32.500 -0.114 0.000 1.315 81 K HN 0.159 nan 8.250 nan 0.000 0.433 82 Y N 1.976 122.270 120.300 -0.011 0.000 2.331 82 Y HA 0.392 4.825 4.550 -0.194 0.000 0.334 82 Y C -0.173 175.730 175.900 0.005 0.000 0.960 82 Y CA -0.912 57.182 58.100 -0.010 0.000 1.130 82 Y CB 1.719 40.124 38.460 -0.092 0.000 1.164 82 Y HN 0.392 nan 8.280 nan 0.000 0.458 83 N N 2.700 121.483 118.700 0.138 0.000 2.372 83 N HA 0.549 5.174 4.740 -0.192 0.000 0.291 83 N C -1.422 174.136 175.510 0.080 0.000 1.024 83 N CA -0.536 52.568 53.050 0.090 0.000 0.873 83 N CB 2.794 41.313 38.487 0.055 0.000 1.206 83 N HN 0.263 nan 8.380 nan 0.000 0.486 84 V N 1.313 121.237 119.914 0.017 0.000 2.487 84 V HA 0.447 4.452 4.120 -0.192 0.000 0.298 84 V C -0.319 175.845 176.094 0.116 0.000 1.028 84 V CA -0.482 61.817 62.300 -0.002 0.000 0.860 84 V CB 1.702 33.349 31.823 -0.293 0.000 0.991 84 V HN 0.622 nan 8.190 nan 0.000 0.427 85 S N 5.555 121.350 115.700 0.157 0.000 2.521 85 S HA 0.725 5.080 4.470 -0.192 0.000 0.295 85 S C -0.796 173.887 174.600 0.139 0.000 1.098 85 S CA -0.556 57.696 58.200 0.086 0.000 0.999 85 S CB 1.675 64.891 63.200 0.027 0.000 1.034 85 S HN 0.487 nan 8.310 nan 0.000 0.483 86 I N 2.135 122.754 120.570 0.081 0.000 2.465 86 I HA 0.582 4.637 4.170 -0.192 0.000 0.291 86 I C -0.223 175.910 176.117 0.026 0.000 1.014 86 I CA -0.395 60.967 61.300 0.103 0.000 1.093 86 I CB 1.716 39.810 38.000 0.155 0.000 1.267 86 I HN 0.569 nan 8.210 nan 0.000 0.431 87 S N 3.811 119.537 115.700 0.044 0.000 2.677 87 S HA 0.397 4.752 4.470 -0.192 0.000 0.283 87 S C -0.404 174.216 174.600 0.033 0.000 1.159 87 S CA -0.494 57.711 58.200 0.009 0.000 1.001 87 S CB 1.264 64.460 63.200 -0.007 0.000 1.032 87 S HN 0.691 nan 8.310 nan 0.000 0.487 88 S N 4.033 119.744 115.700 0.019 0.000 2.416 88 S HA 0.339 4.694 4.470 -0.192 0.000 0.287 88 S C 0.149 174.754 174.600 0.008 0.000 1.139 88 S CA -0.394 57.835 58.200 0.049 0.000 1.058 88 S CB 1.276 64.518 63.200 0.069 0.000 0.967 88 S HN 0.697 nan 8.310 nan 0.000 0.495 89 Q N 2.420 122.236 119.800 0.028 0.000 2.211 89 Q HA 0.414 4.639 4.340 -0.192 0.000 0.231 89 Q C -0.119 175.891 176.000 0.018 0.000 0.865 89 Q CA -0.060 55.748 55.803 0.009 0.000 0.997 89 Q CB 0.056 28.800 28.738 0.010 0.000 1.101 89 Q HN 0.881 nan 8.270 nan 0.000 0.468 90 S N -0.502 115.216 115.700 0.030 0.000 2.686 90 S HA 0.414 4.769 4.470 -0.192 0.000 0.273 90 S C -1.881 172.748 174.600 0.049 0.000 1.060 90 S CA -0.538 57.684 58.200 0.037 0.000 0.845 90 S CB 0.451 63.676 63.200 0.042 0.000 1.086 90 S HN 0.281 nan 8.310 nan 0.000 0.461 91 N N 1.630 120.357 118.700 0.046 0.000 2.695 91 N HA -0.112 4.513 4.740 -0.192 0.000 0.281 91 N C -0.561 174.980 175.510 0.052 0.000 1.648 91 N CA 0.910 53.988 53.050 0.047 0.000 1.250 91 N CB -0.511 37.999 38.487 0.040 0.000 0.876 91 N HN 0.726 nan 8.380 nan 0.000 0.473 92 D N 1.603 122.039 120.400 0.061 0.000 2.358 92 D HA 0.062 4.587 4.640 -0.192 0.000 0.241 92 D C 0.765 177.111 176.300 0.076 0.000 1.094 92 D CA 0.580 54.631 54.000 0.084 0.000 0.907 92 D CB 0.149 41.000 40.800 0.085 0.000 0.893 92 D HN 0.451 nan 8.370 nan 0.000 0.528 93 S N -0.692 115.044 115.700 0.060 0.000 2.524 93 S HA 0.087 4.442 4.470 -0.192 0.000 0.215 93 S C 0.779 175.411 174.600 0.054 0.000 0.986 93 S CA -0.259 57.973 58.200 0.053 0.000 0.911 93 S CB 1.304 64.543 63.200 0.065 0.000 0.805 93 S HN -0.026 nan 8.310 nan 0.000 0.501 94 V N 3.658 123.592 119.914 0.033 0.000 2.398 94 V HA 0.511 4.516 4.120 -0.192 0.000 0.286 94 V C -0.471 175.674 176.094 0.084 0.000 1.026 94 V CA -0.742 61.570 62.300 0.019 0.000 0.868 94 V CB 1.349 33.192 31.823 0.034 0.000 0.982 94 V HN 0.271 nan 8.190 nan 0.000 0.443 95 N N 2.284 121.053 118.700 0.115 0.000 2.277 95 N HA 0.427 5.052 4.740 -0.192 0.000 0.286 95 N C -1.092 174.510 175.510 0.154 0.000 1.140 95 N CA -0.510 52.621 53.050 0.134 0.000 0.799 95 N CB 2.583 41.187 38.487 0.194 0.000 1.596 95 N HN 0.324 nan 8.380 nan 0.000 0.473 96 V N 2.056 122.052 119.914 0.137 0.000 2.370 96 V HA 0.055 4.060 4.120 -0.192 0.000 0.257 96 V C 1.633 177.848 176.094 0.203 0.000 1.064 96 V CA -0.294 62.109 62.300 0.172 0.000 0.975 96 V CB 0.466 32.372 31.823 0.138 0.000 1.067 96 V HN 0.634 nan 8.190 nan 0.000 0.485 97 V N 0.203 120.232 119.914 0.192 0.000 3.506 97 V HA 0.371 4.376 4.120 -0.192 0.000 0.263 97 V C 0.427 176.573 176.094 0.085 0.000 1.203 97 V CA 0.772 63.165 62.300 0.154 0.000 1.133 97 V CB 0.130 32.044 31.823 0.151 0.000 0.802 97 V HN 0.747 nan 8.190 nan 0.000 0.459 98 D N -1.339 119.116 120.400 0.092 0.000 2.738 98 D HA 0.524 5.049 4.640 -0.192 0.000 0.308 98 D C -1.653 174.655 176.300 0.012 0.000 1.311 98 D CA 0.043 53.955 54.000 -0.147 0.000 0.799 98 D CB 2.246 43.004 40.800 -0.069 0.000 1.332 98 D HN 0.300 nan 8.370 nan 0.000 0.441 99 Y N -2.334 118.082 120.300 0.195 0.000 2.841 99 Y HA 0.657 5.092 4.550 -0.192 0.000 0.373 99 Y C -1.929 174.180 175.900 0.348 0.000 1.170 99 Y CA -1.342 56.944 58.100 0.311 0.000 1.196 99 Y CB 0.341 39.012 38.460 0.352 0.000 1.433 99 Y HN 0.499 nan 8.280 nan 0.000 0.479 100 A N 1.998 125.220 122.820 0.670 0.000 2.459 100 A HA 0.857 5.062 4.320 -0.192 0.000 0.296 100 A C -3.269 174.614 177.584 0.498 0.000 1.039 100 A CA -1.969 50.361 52.037 0.487 0.000 0.698 100 A CB 2.021 21.160 19.000 0.232 0.000 1.261 100 A HN 0.505 nan 8.150 nan 0.000 0.405 101 P HA 0.225 nan 4.420 nan 0.000 0.274 101 P C -0.310 177.407 177.300 0.694 0.000 1.237 101 P CA -0.138 63.247 63.100 0.474 0.000 0.793 101 P CB 1.002 32.917 31.700 0.360 0.000 0.977 102 K N 0.405 121.081 120.400 0.460 0.000 2.380 102 K HA 0.244 4.449 4.320 -0.192 0.000 0.198 102 K C 0.247 177.037 176.600 0.317 0.000 1.070 102 K CA -0.090 56.483 56.287 0.477 0.000 1.040 102 K CB 0.338 32.998 32.500 0.265 0.000 0.903 102 K HN 0.335 nan 8.250 nan 0.000 0.549 103 N N 1.121 119.969 118.700 0.246 0.000 2.453 103 N HA 0.161 4.786 4.740 -0.192 0.000 0.290 103 N C -1.189 174.421 175.510 0.167 0.000 1.250 103 N CA -0.889 52.262 53.050 0.169 0.000 0.815 103 N CB 1.510 40.066 38.487 0.114 0.000 1.381 103 N HN -0.030 nan 8.380 nan 0.000 0.510 104 Q N 0.855 120.725 119.800 0.116 0.000 2.364 104 Q HA 0.143 4.368 4.340 -0.192 0.000 0.267 104 Q C -0.831 175.218 176.000 0.082 0.000 0.999 104 Q CA 0.448 56.308 55.803 0.095 0.000 0.886 104 Q CB 0.389 29.157 28.738 0.050 0.000 1.243 104 Q HN 0.320 nan 8.270 nan 0.000 0.415 105 N N 1.460 120.212 118.700 0.087 0.000 2.549 105 N HA 0.038 4.664 4.740 -0.192 0.000 0.290 105 N C -1.074 174.474 175.510 0.064 0.000 1.122 105 N CA -0.188 52.902 53.050 0.068 0.000 0.885 105 N CB 1.213 39.749 38.487 0.081 0.000 1.455 105 N HN 0.738 nan 8.380 nan 0.000 0.521 106 E N 0.862 121.083 120.200 0.035 0.000 2.501 106 E HA 0.202 4.437 4.350 -0.192 0.000 0.200 106 E C -0.591 176.059 176.600 0.084 0.000 1.016 106 E CA -0.253 56.189 56.400 0.070 0.000 0.921 106 E CB 0.410 30.137 29.700 0.045 0.000 1.034 106 E HN 0.468 nan 8.360 nan 0.000 0.468 107 E N 0.351 120.567 120.200 0.026 0.000 2.390 107 E HA 0.034 4.269 4.350 -0.192 0.000 0.261 107 E C -0.118 176.552 176.600 0.117 0.000 1.076 107 E CA -0.487 55.888 56.400 -0.042 0.000 0.905 107 E CB 0.424 30.088 29.700 -0.061 0.000 0.984 107 E HN 0.146 nan 8.360 nan 0.000 0.427 108 F N 0.658 120.629 119.950 0.036 0.000 2.307 108 F HA -0.107 4.305 4.527 -0.192 0.000 0.301 108 F C 1.179 176.986 175.800 0.012 0.000 1.076 108 F CA 0.992 59.017 58.000 0.042 0.000 1.383 108 F CB -0.227 38.790 39.000 0.029 0.000 1.055 108 F HN 0.391 nan 8.300 nan 0.000 0.526 109 Q N -0.091 119.791 119.800 0.136 0.000 2.337 109 Q HA 0.421 4.646 4.340 -0.192 0.000 0.260 109 Q C -1.467 174.445 176.000 -0.147 0.000 0.982 109 Q CA -0.241 55.557 55.803 -0.008 0.000 0.734 109 Q CB 1.680 30.421 28.738 0.005 0.000 1.272 109 Q HN -0.109 nan 8.270 nan 0.000 0.461 110 V N 5.288 124.984 119.914 -0.363 0.000 2.405 110 V HA 0.238 4.243 4.120 -0.192 0.000 0.264 110 V C -0.422 175.382 176.094 -0.484 0.000 1.048 110 V CA 0.208 62.203 62.300 -0.509 0.000 0.966 110 V CB 1.004 32.267 31.823 -0.933 0.000 1.015 110 V HN 0.756 nan 8.190 nan 0.000 0.477 111 Q N 5.174 124.815 119.800 -0.264 0.000 2.290 111 Q HA 0.511 4.737 4.340 -0.192 0.000 0.269 111 Q C -0.860 175.063 176.000 -0.127 0.000 1.016 111 Q CA -0.303 55.385 55.803 -0.191 0.000 0.754 111 Q CB 2.303 30.961 28.738 -0.134 0.000 1.247 111 Q HN 0.764 nan 8.270 nan 0.000 0.451 112 N N 0.342 118.975 118.700 -0.112 0.000 2.509 112 N HA 0.596 5.221 4.740 -0.192 0.000 0.280 112 N C -1.287 174.191 175.510 -0.055 0.000 1.306 112 N CA -0.602 52.413 53.050 -0.059 0.000 0.782 112 N CB 2.317 40.792 38.487 -0.019 0.000 1.493 112 N HN 0.273 nan 8.380 nan 0.000 0.498 113 T N 1.107 115.639 114.554 -0.036 0.000 2.886 113 T HA 0.369 4.604 4.350 -0.192 0.000 0.292 113 T C -1.004 173.682 174.700 -0.023 0.000 1.012 113 T CA -0.490 61.583 62.100 -0.045 0.000 0.982 113 T CB 1.406 70.241 68.868 -0.054 0.000 1.018 113 T HN 0.269 nan 8.240 nan 0.000 0.451 114 L N 2.716 123.923 121.223 -0.027 0.000 2.305 114 L HA 0.809 5.034 4.340 -0.192 0.000 0.284 114 L C 0.050 176.923 176.870 0.004 0.000 1.013 114 L CA -0.272 54.579 54.840 0.020 0.000 0.819 114 L CB 0.664 42.768 42.059 0.075 0.000 1.227 114 L HN 0.810 nan 8.230 nan 0.000 0.417 115 G N 3.203 112.022 108.800 0.032 0.000 2.470 115 G HA2 0.356 4.201 3.960 -0.192 0.000 0.320 115 G HA3 0.356 4.201 3.960 -0.192 0.000 0.320 115 G C -2.159 172.801 174.900 0.100 0.000 1.245 115 G CA -0.351 44.767 45.100 0.030 0.000 0.935 115 G HN 0.556 nan 8.290 nan 0.000 0.476 116 Y N 2.189 122.506 120.300 0.027 0.000 2.334 116 Y HA 0.537 4.971 4.550 -0.192 0.000 0.336 116 Y C 0.281 176.104 175.900 -0.127 0.000 0.960 116 Y CA -0.494 57.604 58.100 -0.004 0.000 1.164 116 Y CB 1.545 40.055 38.460 0.083 0.000 1.155 116 Y HN 0.464 nan 8.280 nan 0.000 0.478 117 T N 6.814 120.997 114.554 -0.617 0.000 2.882 117 T HA 0.289 4.524 4.350 -0.192 0.000 0.287 117 T C -0.538 173.804 174.700 -0.596 0.000 0.992 117 T CA -0.337 61.487 62.100 -0.460 0.000 1.076 117 T CB 0.211 68.923 68.868 -0.261 0.000 0.961 117 T HN 0.384 nan 8.240 nan 0.000 0.490 118 F N 2.070 121.921 119.950 -0.164 0.000 2.612 118 F HA 0.349 4.762 4.527 -0.191 0.000 0.389 118 F C 1.673 177.393 175.800 -0.132 0.000 1.055 118 F CA 1.033 59.001 58.000 -0.053 0.000 1.232 118 F CB -0.150 38.862 39.000 0.020 0.000 1.044 118 F HN 0.869 nan 8.300 nan 0.000 0.560 119 G N 1.002 109.836 108.800 0.057 0.000 2.205 119 G HA2 0.133 3.978 3.960 -0.192 0.000 0.180 119 G HA3 0.133 3.978 3.960 -0.192 0.000 0.180 119 G C 0.847 175.570 174.900 -0.296 0.000 1.004 119 G CA -0.182 44.923 45.100 0.007 0.000 0.670 119 G HN 1.707 nan 8.290 nan 0.000 0.496 120 G N -0.525 107.877 108.800 -0.664 0.000 2.157 120 G HA2 -0.134 3.711 3.960 -0.192 0.000 0.239 120 G HA3 -0.134 3.711 3.960 -0.192 0.000 0.239 120 G C -0.097 174.276 174.900 -0.878 0.000 0.982 120 G CA 0.864 45.241 45.100 -1.205 0.000 0.650 120 G HN 1.238 nan 8.290 nan 0.000 0.527 121 D N 0.690 120.680 120.400 -0.683 0.000 2.325 121 D HA 0.557 5.082 4.640 -0.192 0.000 0.251 121 D C 0.709 176.795 176.300 -0.358 0.000 1.196 121 D CA -0.118 53.647 54.000 -0.391 0.000 0.866 121 D CB 0.275 40.923 40.800 -0.254 0.000 1.101 121 D HN 0.339 nan 8.370 nan 0.000 0.476 122 I N 2.135 122.602 120.570 -0.171 0.000 2.562 122 I HA 0.428 4.483 4.170 -0.192 0.000 0.301 122 I C -0.234 175.862 176.117 -0.035 0.000 1.003 122 I CA -0.778 60.492 61.300 -0.050 0.000 1.127 122 I CB 1.872 39.911 38.000 0.064 0.000 1.304 122 I HN 0.404 nan 8.210 nan 0.000 0.446 123 S N 5.175 120.868 115.700 -0.013 0.000 2.566 123 S HA 0.633 4.988 4.470 -0.192 0.000 0.273 123 S C -1.130 173.469 174.600 -0.001 0.000 1.157 123 S CA -0.740 57.451 58.200 -0.016 0.000 0.938 123 S CB 1.457 64.640 63.200 -0.028 0.000 1.087 123 S HN 0.330 nan 8.310 nan 0.000 0.474 124 I N 2.547 123.116 120.570 -0.001 0.000 2.392 124 I HA 0.657 4.712 4.170 -0.192 0.000 0.295 124 I C 0.115 176.233 176.117 0.003 0.000 0.985 124 I CA 0.225 61.531 61.300 0.010 0.000 1.221 124 I CB 1.967 39.981 38.000 0.024 0.000 1.366 124 I HN 0.794 nan 8.210 nan 0.000 0.467 125 S N 3.715 119.414 115.700 -0.001 0.000 2.541 125 S HA 0.345 4.700 4.470 -0.192 0.000 0.280 125 S C -0.521 174.072 174.600 -0.012 0.000 1.112 125 S CA -0.771 57.424 58.200 -0.007 0.000 0.925 125 S CB 1.445 64.635 63.200 -0.016 0.000 1.067 125 S HN 0.541 nan 8.310 nan 0.000 0.479 126 N N 1.801 120.494 118.700 -0.011 0.000 2.434 126 N HA 0.501 5.126 4.740 -0.192 0.000 0.273 126 N C 0.336 175.826 175.510 -0.033 0.000 1.210 126 N CA 1.053 54.090 53.050 -0.021 0.000 0.992 126 N CB -0.390 38.089 38.487 -0.014 0.000 1.355 126 N HN 0.899 nan 8.380 nan 0.000 0.495 127 G N 1.336 110.109 108.800 -0.045 0.000 2.491 127 G HA2 0.132 3.977 3.960 -0.192 0.000 0.183 127 G HA3 0.132 3.977 3.960 -0.192 0.000 0.183 127 G C -1.432 173.435 174.900 -0.056 0.000 1.221 127 G CA -0.659 44.412 45.100 -0.049 0.000 0.996 127 G HN 0.364 nan 8.290 nan 0.000 0.474 133 N N -0.291 118.399 118.700 -0.016 0.000 4.477 133 N HA 0.305 4.930 4.740 -0.192 0.000 0.335 133 N C 1.868 177.392 175.510 0.024 0.000 1.535 133 N CA 1.746 54.795 53.050 -0.002 0.000 3.056 133 N CB -1.647 36.836 38.487 -0.006 0.000 0.348 133 N HN 2.029 nan 8.380 nan 0.000 0.884 134 G N 0.148 108.976 108.800 0.047 0.000 4.825 134 G HA2 -0.367 3.478 3.960 -0.192 0.000 0.224 134 G HA3 -0.367 3.478 3.960 -0.192 0.000 0.224 134 G C 1.216 176.200 174.900 0.139 0.000 1.356 134 G CA 1.626 46.774 45.100 0.080 0.000 0.966 134 G HN 2.152 nan 8.290 nan 0.000 0.690 135 N N 2.157 120.919 118.700 0.104 0.000 2.457 135 N HA 0.075 4.700 4.740 -0.192 0.000 0.180 135 N C 1.197 176.766 175.510 0.099 0.000 1.050 135 N CA 1.886 55.019 53.050 0.138 0.000 0.906 135 N CB -0.286 38.241 38.487 0.067 0.000 0.968 135 N HN 0.952 nan 8.380 nan 0.000 0.445 136 T N -2.731 111.827 114.554 0.007 0.000 2.767 136 T HA 0.661 4.896 4.350 -0.192 0.000 0.284 136 T C 0.997 175.567 174.700 -0.216 0.000 0.973 136 T CA -0.420 61.611 62.100 -0.116 0.000 0.996 136 T CB 1.738 70.567 68.868 -0.065 0.000 0.927 136 T HN 0.082 nan 8.240 nan 0.000 0.456 137 A N 3.301 125.843 122.820 -0.464 0.000 2.016 137 A HA 0.437 4.643 4.320 -0.192 0.000 0.217 137 A C 0.401 177.986 177.584 0.001 0.000 1.162 137 A CA 0.147 51.901 52.037 -0.471 0.000 0.662 137 A CB -0.323 18.232 19.000 -0.741 0.000 0.812 137 A HN 0.952 nan 8.150 nan 0.000 0.450 138 F N -0.482 119.421 119.950 -0.079 0.000 2.650 138 F HA 0.505 4.917 4.527 -0.191 0.000 0.310 138 F C -0.854 174.941 175.800 -0.008 0.000 1.112 138 F CA -0.260 57.716 58.000 -0.041 0.000 0.986 138 F CB 1.511 40.470 39.000 -0.068 0.000 1.285 138 F HN 0.044 nan 8.300 nan 0.000 0.440 139 S N 4.216 119.413 115.700 -0.839 0.000 2.541 139 S HA 0.806 5.161 4.470 -0.192 0.000 0.271 139 S C -1.699 172.402 174.600 -0.832 0.000 1.133 139 S CA -0.774 57.037 58.200 -0.647 0.000 0.876 139 S CB 2.499 65.537 63.200 -0.271 0.000 1.105 139 S HN 0.688 nan 8.310 nan 0.000 0.470 140 E N 0.641 120.543 120.200 -0.496 0.000 2.433 140 E HA 0.779 5.014 4.350 -0.192 0.000 0.273 140 E C -1.034 175.472 176.600 -0.157 0.000 0.950 140 E CA -0.463 55.754 56.400 -0.305 0.000 0.796 140 E CB 2.405 32.007 29.700 -0.163 0.000 1.330 140 E HN 0.955 nan 8.360 nan 0.000 0.455 141 T N -1.724 112.758 114.554 -0.119 0.000 2.903 141 T HA 0.780 5.015 4.350 -0.192 0.000 0.299 141 T C 0.023 174.668 174.700 -0.091 0.000 1.093 141 T CA -0.886 61.157 62.100 -0.095 0.000 1.002 141 T CB 0.806 69.614 68.868 -0.100 0.000 1.127 141 T HN 0.436 nan 8.240 nan 0.000 0.488 142 I N -0.251 120.259 120.570 -0.100 0.000 2.474 142 I HA 0.707 4.762 4.170 -0.192 0.000 0.294 142 I C -0.788 175.229 176.117 -0.167 0.000 1.005 142 I CA -0.807 60.416 61.300 -0.128 0.000 1.113 142 I CB 2.025 39.941 38.000 -0.141 0.000 1.289 142 I HN 0.798 nan 8.210 nan 0.000 0.436 143 N N 5.694 124.302 118.700 -0.153 0.000 2.599 143 N HA 0.318 4.943 4.740 -0.192 0.000 0.283 143 N C -2.145 173.303 175.510 -0.103 0.000 1.160 143 N CA -0.333 52.613 53.050 -0.174 0.000 0.869 143 N CB 1.781 40.195 38.487 -0.121 0.000 1.448 143 N HN 0.800 nan 8.380 nan 0.000 0.535 144 Y N 0.667 120.862 120.300 -0.174 0.000 2.513 144 Y HA 0.522 4.955 4.550 -0.194 0.000 0.340 144 Y C -1.109 174.764 175.900 -0.044 0.000 1.055 144 Y CA -1.030 56.970 58.100 -0.166 0.000 1.020 144 Y CB 0.841 39.119 38.460 -0.303 0.000 1.301 144 Y HN 0.060 nan 8.280 nan 0.000 0.453 145 K N 2.908 123.422 120.400 0.190 0.000 2.249 145 K HA 0.262 4.467 4.320 -0.192 0.000 0.280 145 K C -0.565 176.215 176.600 0.299 0.000 1.033 145 K CA -0.447 55.939 56.287 0.165 0.000 0.946 145 K CB 0.848 33.390 32.500 0.069 0.000 1.005 145 K HN 0.921 nan 8.250 nan 0.000 0.469 146 Q N 1.075 121.021 119.800 0.243 0.000 2.458 146 Q HA 0.149 4.374 4.340 -0.192 0.000 0.332 146 Q C -0.887 175.229 176.000 0.194 0.000 0.825 146 Q CA -0.397 55.526 55.803 0.201 0.000 1.076 146 Q CB 0.407 29.341 28.738 0.327 0.000 1.394 146 Q HN 0.506 nan 8.270 nan 0.000 0.393 147 E N 0.877 121.125 120.200 0.079 0.000 2.465 147 E HA 0.036 4.271 4.350 -0.192 0.000 0.260 147 E C -0.251 176.439 176.600 0.150 0.000 0.980 147 E CA 1.036 57.430 56.400 -0.009 0.000 0.927 147 E CB 0.299 29.794 29.700 -0.340 0.000 0.934 147 E HN 0.564 nan 8.360 nan 0.000 0.459 148 S N 1.143 117.014 115.700 0.286 0.000 2.857 148 S HA -0.212 4.143 4.470 -0.192 0.000 0.268 148 S C -0.582 174.348 174.600 0.550 0.000 1.297 148 S CA 1.179 59.609 58.200 0.383 0.000 1.280 148 S CB -1.340 62.049 63.200 0.314 0.000 1.562 148 S HN 0.586 nan 8.310 nan 0.000 0.661 149 Y N 1.251 121.695 120.300 0.241 0.000 2.650 149 Y HA 0.763 5.194 4.550 -0.198 0.000 0.331 149 Y C 0.560 176.590 175.900 0.217 0.000 1.082 149 Y CA -1.468 56.770 58.100 0.229 0.000 1.171 149 Y CB 0.911 39.461 38.460 0.149 0.000 1.326 149 Y HN 0.350 nan 8.280 nan 0.000 0.513 150 R N -0.679 119.979 120.500 0.263 0.000 2.725 150 R HA 0.741 4.966 4.340 -0.192 0.000 0.277 150 R C -1.574 174.815 176.300 0.150 0.000 0.987 150 R CA -0.765 55.407 56.100 0.119 0.000 0.901 150 R CB 1.595 31.783 30.300 -0.187 0.000 1.207 150 R HN 0.538 nan 8.270 nan 0.000 0.463 151 T N 2.046 116.711 114.554 0.186 0.000 2.875 151 T HA 0.538 4.773 4.350 -0.192 0.000 0.284 151 T C -0.546 174.278 174.700 0.206 0.000 0.995 151 T CA -0.274 61.983 62.100 0.262 0.000 1.060 151 T CB 1.472 70.580 68.868 0.400 0.000 0.967 151 T HN 0.761 nan 8.240 nan 0.000 0.476 152 T N 0.597 115.284 114.554 0.222 0.000 2.982 152 T HA 0.505 4.740 4.350 -0.192 0.000 0.321 152 T C -0.840 173.950 174.700 0.151 0.000 1.229 152 T CA -1.065 61.129 62.100 0.157 0.000 1.044 152 T CB 0.777 69.692 68.868 0.078 0.000 1.184 152 T HN 0.250 nan 8.240 nan 0.000 0.477 153 L N 2.554 123.825 121.223 0.080 0.000 2.426 153 L HA 0.359 4.584 4.340 -0.192 0.000 0.271 153 L C 1.313 178.114 176.870 -0.115 0.000 1.169 153 L CA 0.131 54.913 54.840 -0.096 0.000 0.836 153 L CB 1.323 43.287 42.059 -0.158 0.000 1.112 153 L HN 1.081 nan 8.230 nan 0.000 0.465 154 S N 2.758 118.333 115.700 -0.208 0.000 2.579 154 S HA 0.082 4.437 4.470 -0.192 0.000 0.275 154 S C 1.287 175.806 174.600 -0.135 0.000 1.345 154 S CA -0.132 57.978 58.200 -0.150 0.000 1.031 154 S CB 0.529 63.617 63.200 -0.186 0.000 0.892 154 S HN 0.601 nan 8.310 nan 0.000 0.529 155 R N 1.491 121.941 120.500 -0.083 0.000 2.276 155 R HA 0.003 4.228 4.340 -0.192 0.000 0.203 155 R C 0.510 176.772 176.300 -0.062 0.000 1.017 155 R CA 1.071 57.135 56.100 -0.060 0.000 1.010 155 R CB -0.377 29.904 30.300 -0.032 0.000 0.900 155 R HN 0.788 nan 8.270 nan 0.000 0.469 156 N N -0.579 118.072 118.700 -0.082 0.000 2.320 156 N HA -0.003 4.622 4.740 -0.192 0.000 0.237 156 N C -0.703 174.745 175.510 -0.103 0.000 1.129 156 N CA -0.098 52.910 53.050 -0.071 0.000 0.854 156 N CB 0.621 39.071 38.487 -0.062 0.000 1.083 156 N HN -0.248 nan 8.380 nan 0.000 0.504 157 T N 1.414 115.881 114.554 -0.145 0.000 2.737 157 T HA 0.258 4.493 4.350 -0.192 0.000 0.296 157 T C -0.072 174.579 174.700 -0.081 0.000 0.922 157 T CA -0.327 61.653 62.100 -0.201 0.000 1.079 157 T CB 0.130 68.791 68.868 -0.345 0.000 0.892 157 T HN 0.650 nan 8.240 nan 0.000 0.514 158 N N 1.464 120.141 118.700 -0.040 0.000 3.600 158 N HA 0.194 4.819 4.740 -0.192 0.000 0.348 158 N C 0.746 176.335 175.510 0.131 0.000 1.649 158 N CA -0.951 52.153 53.050 0.090 0.000 0.710 158 N CB -0.026 38.563 38.487 0.171 0.000 2.380 158 N HN 0.388 nan 8.380 nan 0.000 0.631 159 Y N -0.498 119.823 120.300 0.036 0.000 2.403 159 Y HA 0.158 4.593 4.550 -0.192 0.000 0.291 159 Y C 0.789 176.722 175.900 0.055 0.000 1.143 159 Y CA 1.426 59.559 58.100 0.053 0.000 1.257 159 Y CB -0.312 38.175 38.460 0.045 0.000 0.984 159 Y HN 0.677 nan 8.280 nan 0.000 0.550 160 K N -0.298 119.808 120.400 -0.490 0.000 2.619 160 K HA 0.301 4.506 4.320 -0.192 0.000 0.201 160 K C -0.835 175.635 176.600 -0.216 0.000 1.090 160 K CA -0.196 55.836 56.287 -0.425 0.000 1.063 160 K CB -0.076 32.004 32.500 -0.700 0.000 0.810 160 K HN 0.265 nan 8.250 nan 0.000 0.506 161 N N 0.126 118.733 118.700 -0.156 0.000 2.710 161 N HA 0.260 4.885 4.740 -0.192 0.000 0.257 161 N C -2.373 173.007 175.510 -0.216 0.000 1.140 161 N CA -0.660 52.301 53.050 -0.148 0.000 0.953 161 N CB 2.609 41.012 38.487 -0.140 0.000 1.664 161 N HN 0.014 nan 8.380 nan 0.000 0.497 162 V N 1.617 121.346 119.914 -0.310 0.000 2.808 162 V HA 0.992 4.997 4.120 -0.192 0.000 0.308 162 V C -0.533 175.100 176.094 -0.769 0.000 1.099 162 V CA 0.209 62.124 62.300 -0.641 0.000 0.920 162 V CB 1.302 32.642 31.823 -0.806 0.000 1.014 162 V HN 0.907 nan 8.190 nan 0.000 0.425 163 G N 5.199 113.437 108.800 -0.936 0.000 2.660 163 G HA2 0.730 4.575 3.960 -0.192 0.000 0.294 163 G HA3 0.730 4.575 3.960 -0.192 0.000 0.294 163 G C -1.809 172.653 174.900 -0.730 0.000 1.369 163 G CA -0.610 44.087 45.100 -0.672 0.000 0.912 163 G HN 0.703 nan 8.290 nan 0.000 0.479 164 W N -0.410 120.695 121.300 -0.326 0.000 3.031 164 W HA 0.643 5.188 4.660 -0.192 0.000 0.337 164 W C -0.194 176.231 176.519 -0.158 0.000 1.187 164 W CA -1.211 55.976 57.345 -0.263 0.000 1.166 164 W CB 2.794 31.979 29.460 -0.458 0.000 1.437 164 W HN 0.903 nan 8.180 nan 0.000 0.551 165 G N 0.785 109.705 108.800 0.200 0.000 2.666 165 G HA2 0.534 4.379 3.960 -0.192 0.000 0.303 165 G HA3 0.534 4.379 3.960 -0.192 0.000 0.303 165 G C -1.846 173.158 174.900 0.172 0.000 1.412 165 G CA -0.464 44.718 45.100 0.137 0.000 0.979 165 G HN 0.175 nan 8.290 nan 0.000 0.507 166 V N 2.571 122.574 119.914 0.148 0.000 2.293 166 V HA 0.380 4.386 4.120 -0.192 0.000 0.275 166 V C 0.178 176.412 176.094 0.233 0.000 1.021 166 V CA -0.603 61.781 62.300 0.141 0.000 0.815 166 V CB 0.841 32.566 31.823 -0.163 0.000 1.025 166 V HN 0.828 nan 8.190 nan 0.000 0.448 167 E N 3.006 123.308 120.200 0.170 0.000 2.222 167 E HA 0.757 4.992 4.350 -0.192 0.000 0.267 167 E C 0.065 176.471 176.600 -0.324 0.000 0.963 167 E CA -0.836 55.573 56.400 0.015 0.000 0.837 167 E CB 1.884 31.577 29.700 -0.011 0.000 1.183 167 E HN 0.745 nan 8.360 nan 0.000 0.403 168 A N 2.228 124.605 122.820 -0.737 0.000 2.524 168 A HA 0.072 4.278 4.320 -0.192 0.000 0.250 168 A C -0.210 177.253 177.584 -0.201 0.000 1.078 168 A CA 0.373 51.843 52.037 -0.944 0.000 0.761 168 A CB 0.161 18.946 19.000 -0.359 0.000 1.012 168 A HN 0.846 nan 8.150 nan 0.000 0.500 169 H N 1.726 120.694 119.070 -0.169 0.000 2.249 169 H HA 0.347 4.791 4.556 -0.187 0.000 0.261 169 H C -0.133 175.210 175.328 0.025 0.000 0.976 169 H CA 1.059 57.098 56.048 -0.015 0.000 1.322 169 H CB 0.423 30.216 29.762 0.051 0.000 1.418 169 H HN 0.510 nan 8.280 nan 0.000 0.561 170 K N 1.554 121.880 120.400 -0.123 0.000 2.624 170 K HA 0.325 4.530 4.320 -0.192 0.000 0.200 170 K C -1.099 175.490 176.600 -0.018 0.000 1.036 170 K CA -0.173 56.006 56.287 -0.180 0.000 1.029 170 K CB 1.244 33.594 32.500 -0.250 0.000 1.317 170 K HN 0.251 nan 8.250 nan 0.000 0.555 171 I N 3.584 124.144 120.570 -0.017 0.000 2.325 171 I HA 0.236 4.291 4.170 -0.192 0.000 0.291 171 I C 0.077 176.185 176.117 -0.015 0.000 1.019 171 I CA -0.507 60.804 61.300 0.020 0.000 1.302 171 I CB 0.933 38.927 38.000 -0.010 0.000 1.401 171 I HN 0.280 nan 8.210 nan 0.000 0.485 172 M N 5.781 125.376 119.600 -0.008 0.000 2.113 172 M HA 0.168 4.533 4.480 -0.192 0.000 0.352 172 M C 1.079 177.395 176.300 0.028 0.000 1.170 172 M CA -0.136 55.139 55.300 -0.042 0.000 1.053 172 M CB 0.805 33.365 32.600 -0.066 0.000 1.601 172 M HN 0.567 nan 8.290 nan 0.000 0.459 173 N N 3.055 121.826 118.700 0.118 0.000 2.025 173 N HA -0.160 4.465 4.740 -0.192 0.000 0.194 173 N C 0.685 176.212 175.510 0.029 0.000 1.044 173 N CA 1.825 54.977 53.050 0.170 0.000 0.851 173 N CB 0.405 39.113 38.487 0.367 0.000 1.036 173 N HN 0.793 nan 8.380 nan 0.000 0.422 174 N N -1.696 116.942 118.700 -0.104 0.000 2.685 174 N HA 0.050 4.675 4.740 -0.192 0.000 0.245 174 N C 0.906 176.148 175.510 -0.446 0.000 1.596 174 N CA 0.649 53.545 53.050 -0.256 0.000 1.442 174 N CB -0.594 37.716 38.487 -0.294 0.000 0.812 174 N HN 0.144 nan 8.380 nan 0.000 1.010 175 G N -0.187 108.046 108.800 -0.946 0.000 3.042 175 G HA2 0.234 4.080 3.960 -0.192 0.000 0.212 175 G HA3 0.234 4.080 3.960 -0.192 0.000 0.212 175 G C -0.411 173.949 174.900 -0.899 0.000 1.166 175 G CA -0.297 44.195 45.100 -1.013 0.000 0.767 175 G HN 0.310 nan 8.290 nan 0.000 0.546 176 W N -0.718 120.566 121.300 -0.027 0.000 2.570 176 W HA 0.642 5.309 4.660 0.011 0.000 0.337 176 W C 0.619 176.979 176.519 -0.265 0.000 1.067 176 W CA -0.248 57.064 57.345 -0.056 0.000 1.229 176 W CB 1.922 31.438 29.460 0.094 0.000 1.355 176 W HN 0.344 nan 8.180 nan 0.000 0.555 177 G N 1.521 110.100 108.800 -0.368 0.000 2.298 177 G HA2 0.013 3.858 3.960 -0.192 0.000 0.309 177 G HA3 0.013 3.858 3.960 -0.192 0.000 0.309 177 G C -2.903 171.699 174.900 -0.498 0.000 1.279 177 G CA -1.317 43.146 45.100 -1.062 0.000 1.042 177 G HN 0.411 nan 8.290 nan 0.000 0.480 178 P HA 0.605 nan 4.420 nan 0.000 0.274 178 P C -1.414 175.604 177.300 -0.469 0.000 1.231 178 P CA 0.079 62.942 63.100 -0.395 0.000 0.790 178 P CB 0.754 32.321 31.700 -0.222 0.000 0.951 179 Y N -0.478 119.781 120.300 -0.069 0.000 2.630 179 Y HA 0.708 5.136 4.550 -0.203 0.000 0.337 179 Y C 1.094 176.931 175.900 -0.104 0.000 1.051 179 Y CA -0.317 57.731 58.100 -0.087 0.000 1.121 179 Y CB 1.786 40.160 38.460 -0.144 0.000 1.299 179 Y HN 0.661 nan 8.280 nan 0.000 0.498 180 G N -0.134 108.735 108.800 0.116 0.000 2.947 180 G HA2 0.359 4.204 3.960 -0.192 0.000 0.293 180 G HA3 0.359 4.204 3.960 -0.192 0.000 0.293 180 G C -0.215 174.757 174.900 0.119 0.000 1.243 180 G CA -0.953 44.196 45.100 0.080 0.000 0.802 180 G HN 0.482 nan 8.290 nan 0.000 0.560 181 R N -0.196 120.405 120.500 0.168 0.000 2.276 181 R HA 0.151 4.377 4.340 -0.192 0.000 0.203 181 R C 0.144 176.541 176.300 0.162 0.000 1.017 181 R CA 0.873 57.101 56.100 0.212 0.000 1.010 181 R CB 0.354 30.739 30.300 0.141 0.000 0.900 181 R HN 0.317 nan 8.270 nan 0.000 0.469 182 D N 0.110 120.593 120.400 0.138 0.000 2.535 182 D HA 0.124 4.649 4.640 -0.192 0.000 0.229 182 D C -0.540 175.869 176.300 0.182 0.000 1.238 182 D CA 0.090 54.175 54.000 0.142 0.000 0.824 182 D CB 0.874 41.736 40.800 0.104 0.000 1.045 182 D HN -0.026 nan 8.370 nan 0.000 0.500 183 S N 0.587 116.396 115.700 0.182 0.000 2.562 183 S HA 0.319 4.675 4.470 -0.192 0.000 0.281 183 S C -0.315 174.440 174.600 0.258 0.000 1.333 183 S CA 0.113 58.438 58.200 0.208 0.000 1.052 183 S CB 0.815 64.142 63.200 0.213 0.000 0.884 183 S HN 0.157 nan 8.310 nan 0.000 0.506 184 F N 1.463 121.476 119.950 0.105 0.000 2.605 184 F HA 0.320 4.735 4.527 -0.188 0.000 0.320 184 F C -0.516 175.366 175.800 0.137 0.000 1.159 184 F CA -0.611 57.451 58.000 0.102 0.000 0.999 184 F CB 1.574 40.611 39.000 0.060 0.000 1.258 184 F HN 0.718 nan 8.300 nan 0.000 0.464 185 H N 5.996 124.963 119.070 -0.172 0.000 2.524 185 H HA 0.448 4.889 4.556 -0.191 0.000 0.353 185 H C -2.183 173.110 175.328 -0.059 0.000 1.136 185 H CA -2.131 53.895 56.048 -0.035 0.000 1.193 185 H CB 2.468 32.216 29.762 -0.023 0.000 1.558 185 H HN 0.291 nan 8.280 nan 0.000 0.515 186 P HA -0.166 nan 4.420 nan 0.000 0.217 186 P C 0.510 177.852 177.300 0.069 0.000 1.148 186 P CA 1.786 64.924 63.100 0.063 0.000 0.828 186 P CB 0.393 32.041 31.700 -0.087 0.000 0.783 187 T N -2.833 111.785 114.554 0.107 0.000 3.053 187 T HA 0.033 4.268 4.350 -0.192 0.000 0.236 187 T C 1.244 175.702 174.700 -0.403 0.000 0.996 187 T CA 0.703 62.608 62.100 -0.325 0.000 1.185 187 T CB -0.803 67.555 68.868 -0.849 0.000 0.892 187 T HN -0.013 nan 8.240 nan 0.000 0.432 188 Y N 1.968 122.157 120.300 -0.184 0.000 2.578 188 Y HA 0.351 4.793 4.550 -0.180 0.000 0.297 188 Y C 1.896 177.646 175.900 -0.251 0.000 1.176 188 Y CA -0.095 57.869 58.100 -0.228 0.000 1.315 188 Y CB -0.906 37.305 38.460 -0.415 0.000 1.031 188 Y HN 0.462 nan 8.280 nan 0.000 0.524 189 G N 0.783 109.365 108.800 -0.363 0.000 2.547 189 G HA2 -0.362 3.483 3.960 -0.192 0.000 0.271 189 G HA3 -0.362 3.483 3.960 -0.192 0.000 0.271 189 G C -0.235 174.314 174.900 -0.586 0.000 1.209 189 G CA -0.088 44.469 45.100 -0.905 0.000 0.959 189 G HN 0.350 nan 8.290 nan 0.000 0.563 190 N N 2.076 120.567 118.700 -0.348 0.000 2.402 190 N HA 0.269 4.894 4.740 -0.192 0.000 0.252 190 N C 1.023 176.485 175.510 -0.080 0.000 1.118 190 N CA 0.322 53.307 53.050 -0.110 0.000 0.945 190 N CB 0.582 39.132 38.487 0.105 0.000 1.147 190 N HN 0.597 nan 8.380 nan 0.000 0.495 191 E N 2.762 122.746 120.200 -0.360 0.000 2.476 191 E HA -0.058 4.177 4.350 -0.192 0.000 0.191 191 E C 1.422 177.623 176.600 -0.665 0.000 1.064 191 E CA -0.296 55.824 56.400 -0.468 0.000 0.866 191 E CB 0.288 29.611 29.700 -0.628 0.000 0.952 191 E HN 0.461 nan 8.360 nan 0.000 0.492 192 L N 0.342 121.141 121.223 -0.707 0.000 2.026 192 L HA -0.264 3.961 4.340 -0.192 0.000 0.231 192 L C 1.096 177.453 176.870 -0.855 0.000 1.095 192 L CA 2.027 56.343 54.840 -0.873 0.000 0.810 192 L CB -0.237 41.144 42.059 -1.130 0.000 0.909 192 L HN 0.144 nan 8.230 nan 0.000 0.444 193 F N -1.463 118.079 119.950 -0.679 0.000 2.698 193 F HA 0.361 4.762 4.527 -0.210 0.000 0.304 193 F C 0.236 176.079 175.800 0.071 0.000 1.108 193 F CA -1.407 56.400 58.000 -0.322 0.000 1.263 193 F CB -0.309 38.422 39.000 -0.448 0.000 1.013 193 F HN -0.053 nan 8.300 nan 0.000 0.532 194 L N 0.676 122.011 121.223 0.188 0.000 2.361 194 L HA 0.535 4.760 4.340 -0.192 0.000 0.278 194 L C 1.015 177.867 176.870 -0.032 0.000 1.113 194 L CA 0.040 54.906 54.840 0.043 0.000 0.849 194 L CB 0.658 42.713 42.059 -0.008 0.000 1.155 194 L HN 0.162 nan 8.230 nan 0.000 0.452 195 A N 4.158 126.910 122.820 -0.113 0.000 1.831 195 A HA 0.380 4.585 4.320 -0.192 0.000 0.213 195 A C 0.995 178.532 177.584 -0.079 0.000 1.223 195 A CA 0.886 52.877 52.037 -0.076 0.000 0.604 195 A CB -1.001 17.931 19.000 -0.113 0.000 0.878 195 A HN 0.801 nan 8.150 nan 0.000 0.450 196 G N -1.688 107.012 108.800 -0.167 0.000 2.478 196 G HA2 0.492 4.337 3.960 -0.192 0.000 0.317 196 G HA3 0.492 4.337 3.960 -0.192 0.000 0.317 196 G C 0.234 175.099 174.900 -0.059 0.000 1.259 196 G CA -0.528 44.513 45.100 -0.099 0.000 0.933 196 G HN 0.334 nan 8.290 nan 0.000 0.478 197 R N 0.804 121.265 120.500 -0.064 0.000 2.096 197 R HA -0.045 4.180 4.340 -0.192 0.000 0.235 197 R C 1.285 177.839 176.300 0.423 0.000 1.127 197 R CA 1.081 57.179 56.100 -0.004 0.000 0.968 197 R CB 0.196 30.159 30.300 -0.562 0.000 0.861 197 R HN 0.407 nan 8.270 nan 0.000 0.440 198 Q N -0.177 119.826 119.800 0.338 0.000 2.159 198 Q HA 0.168 4.393 4.340 -0.192 0.000 0.217 198 Q C -0.157 176.058 176.000 0.358 0.000 0.818 198 Q CA -0.059 56.016 55.803 0.453 0.000 1.008 198 Q CB 1.397 30.313 28.738 0.297 0.000 1.148 198 Q HN 0.035 nan 8.270 nan 0.000 0.491 199 S N 0.229 116.114 115.700 0.308 0.000 2.558 199 S HA 0.022 4.377 4.470 -0.192 0.000 0.291 199 S C 1.057 175.734 174.600 0.127 0.000 1.306 199 S CA 0.185 58.474 58.200 0.148 0.000 1.056 199 S CB 0.677 63.868 63.200 -0.015 0.000 0.836 199 S HN 0.204 nan 8.310 nan 0.000 0.504 200 S N 2.890 118.598 115.700 0.014 0.000 2.631 200 S HA 0.382 4.737 4.470 -0.192 0.000 0.217 200 S C 0.597 175.173 174.600 -0.040 0.000 0.958 200 S CA 0.087 58.242 58.200 -0.076 0.000 0.920 200 S CB -0.447 62.737 63.200 -0.025 0.000 0.776 200 S HN 0.844 nan 8.310 nan 0.000 0.517 201 A N 0.404 123.225 122.820 0.002 0.000 2.272 201 A HA 0.616 4.821 4.320 -0.192 0.000 0.275 201 A C -0.491 177.127 177.584 0.056 0.000 1.096 201 A CA -0.380 51.697 52.037 0.066 0.000 0.822 201 A CB 0.023 19.022 19.000 -0.002 0.000 1.088 201 A HN 0.360 nan 8.150 nan 0.000 0.495 202 Y N -0.101 120.187 120.300 -0.021 0.000 2.511 202 Y HA 0.216 4.650 4.550 -0.194 0.000 0.347 202 Y C 1.763 177.571 175.900 -0.153 0.000 1.257 202 Y CA 0.754 58.853 58.100 -0.002 0.000 1.469 202 Y CB 0.371 38.912 38.460 0.135 0.000 1.353 202 Y HN 0.761 nan 8.280 nan 0.000 0.617 203 A N 2.127 124.982 122.820 0.059 0.000 1.883 203 A HA -0.165 4.040 4.320 -0.192 0.000 0.217 203 A C 2.386 179.804 177.584 -0.277 0.000 1.186 203 A CA 1.949 53.857 52.037 -0.214 0.000 0.624 203 A CB -1.483 17.579 19.000 0.103 0.000 0.822 203 A HN 1.014 nan 8.150 nan 0.000 0.444 204 G N -1.427 107.392 108.800 0.032 0.000 2.479 204 G HA2 -0.151 3.694 3.960 -0.192 0.000 0.220 204 G HA3 -0.151 3.694 3.960 -0.192 0.000 0.220 204 G C 1.285 176.250 174.900 0.110 0.000 1.115 204 G CA 0.899 46.087 45.100 0.147 0.000 0.757 204 G HN 0.646 nan 8.290 nan 0.000 0.560 205 Q N -0.539 119.253 119.800 -0.013 0.000 2.175 205 Q HA 0.191 4.416 4.340 -0.192 0.000 0.225 205 Q C 0.552 176.446 176.000 -0.175 0.000 0.837 205 Q CA -0.242 55.536 55.803 -0.043 0.000 1.032 205 Q CB 0.220 28.946 28.738 -0.020 0.000 1.137 205 Q HN 0.485 nan 8.270 nan 0.000 0.483 206 N N -0.049 118.413 118.700 -0.398 0.000 2.351 206 N HA 0.170 4.795 4.740 -0.192 0.000 0.254 206 N C -1.200 173.936 175.510 -0.623 0.000 1.241 206 N CA -0.079 52.605 53.050 -0.610 0.000 0.883 206 N CB 0.582 38.406 38.487 -1.105 0.000 1.202 206 N HN -0.037 nan 8.380 nan 0.000 0.512 207 F N 1.327 121.176 119.950 -0.169 0.000 2.507 207 F HA 0.472 4.880 4.527 -0.199 0.000 0.327 207 F C 0.843 176.583 175.800 -0.100 0.000 1.068 207 F CA -1.159 56.793 58.000 -0.080 0.000 0.965 207 F CB 0.940 39.911 39.000 -0.049 0.000 1.192 207 F HN -0.067 nan 8.300 nan 0.000 0.476 208 I N 1.118 121.760 120.570 0.119 0.000 2.938 208 I HA 0.496 4.551 4.170 -0.192 0.000 0.285 208 I C 0.314 176.358 176.117 -0.122 0.000 1.182 208 I CA -0.837 60.455 61.300 -0.012 0.000 1.388 208 I CB 0.395 38.402 38.000 0.011 0.000 1.390 208 I HN 0.635 nan 8.210 nan 0.000 0.600 209 A N 3.977 126.657 122.820 -0.233 0.000 2.531 209 A HA 0.022 4.227 4.320 -0.192 0.000 0.236 209 A C 1.137 178.447 177.584 -0.456 0.000 1.062 209 A CA 0.055 51.851 52.037 -0.403 0.000 0.760 209 A CB 0.396 18.928 19.000 -0.781 0.000 0.995 209 A HN 0.982 nan 8.150 nan 0.000 0.501 210 Q N 0.379 119.971 119.800 -0.346 0.000 2.112 210 Q HA -0.277 3.948 4.340 -0.192 0.000 0.206 210 Q C 1.655 177.478 176.000 -0.295 0.000 0.987 210 Q CA 2.633 58.229 55.803 -0.344 0.000 0.858 210 Q CB -0.288 28.308 28.738 -0.236 0.000 0.905 210 Q HN 1.102 nan 8.270 nan 0.000 0.420 211 H N -1.402 117.585 119.070 -0.138 0.000 2.518 211 H HA -0.048 4.384 4.556 -0.207 0.000 0.289 211 H C 1.463 176.729 175.328 -0.104 0.000 1.051 211 H CA 1.443 57.424 56.048 -0.113 0.000 1.280 211 H CB -0.181 29.534 29.762 -0.079 0.000 1.380 211 H HN 0.327 nan 8.280 nan 0.000 0.566 212 Q N -0.107 119.521 119.800 -0.287 0.000 2.389 212 Q HA 0.146 4.371 4.340 -0.192 0.000 0.204 212 Q C 0.192 176.130 176.000 -0.103 0.000 0.944 212 Q CA 0.036 55.758 55.803 -0.135 0.000 0.908 212 Q CB 0.273 28.899 28.738 -0.186 0.000 1.002 212 Q HN 0.501 nan 8.270 nan 0.000 0.493 213 M N 1.372 120.860 119.600 -0.187 0.000 2.242 213 M HA 0.190 4.555 4.480 -0.192 0.000 0.344 213 M C -2.184 174.068 176.300 -0.080 0.000 1.140 213 M CA -1.918 53.280 55.300 -0.170 0.000 1.160 213 M CB 0.384 32.711 32.600 -0.456 0.000 1.491 213 M HN -0.207 nan 8.290 nan 0.000 0.459 214 P HA -0.029 nan 4.420 nan 0.000 0.269 214 P C 0.533 177.819 177.300 -0.024 0.000 1.215 214 P CA -0.345 62.779 63.100 0.041 0.000 0.780 214 P CB 0.441 32.267 31.700 0.210 0.000 0.898 215 L N 1.677 122.862 121.223 -0.063 0.000 2.042 215 L HA -0.152 4.073 4.340 -0.192 0.000 0.210 215 L C 2.041 178.874 176.870 -0.061 0.000 1.076 215 L CA 1.909 56.706 54.840 -0.073 0.000 0.749 215 L CB -1.430 40.587 42.059 -0.071 0.000 0.893 215 L HN 0.497 nan 8.230 nan 0.000 0.432 216 L N -1.103 120.041 121.223 -0.131 0.000 2.201 216 L HA -0.157 4.068 4.340 -0.192 0.000 0.212 216 L C 2.504 179.469 176.870 0.158 0.000 1.105 216 L CA 0.939 55.681 54.840 -0.163 0.000 0.775 216 L CB -0.589 41.001 42.059 -0.782 0.000 0.913 216 L HN 0.288 nan 8.230 nan 0.000 0.440 217 S N 0.723 116.572 115.700 0.247 0.000 2.371 217 S HA -0.127 4.228 4.470 -0.192 0.000 0.224 217 S C 1.649 176.405 174.600 0.260 0.000 1.029 217 S CA 1.372 59.883 58.200 0.518 0.000 0.978 217 S CB -0.048 63.482 63.200 0.551 0.000 0.833 217 S HN 0.515 nan 8.310 nan 0.000 0.466 218 R N -0.058 120.391 120.500 -0.086 0.000 2.509 218 R HA 0.493 4.718 4.340 -0.192 0.000 0.297 218 R C 1.242 177.462 176.300 -0.133 0.000 0.951 218 R CA 0.284 56.141 56.100 -0.405 0.000 1.103 218 R CB -0.330 29.198 30.300 -1.287 0.000 1.283 218 R HN 0.166 nan 8.270 nan 0.000 0.534 219 S N -0.029 115.664 115.700 -0.012 0.000 3.214 219 S HA 0.382 4.737 4.470 -0.192 0.000 0.182 219 S C -0.537 174.117 174.600 0.091 0.000 0.728 219 S CA 0.401 58.615 58.200 0.023 0.000 0.814 219 S CB 0.069 63.257 63.200 -0.020 0.000 0.859 219 S HN 0.556 nan 8.310 nan 0.000 0.647 220 N N -0.668 118.073 118.700 0.068 0.000 3.356 220 N HA 0.222 4.847 4.740 -0.192 0.000 0.246 220 N C -2.059 173.420 175.510 -0.053 0.000 1.480 220 N CA -0.444 52.652 53.050 0.076 0.000 0.877 220 N CB 0.648 39.168 38.487 0.055 0.000 1.431 220 N HN 0.374 nan 8.380 nan 0.000 0.500 221 F N 0.562 120.267 119.950 -0.409 0.000 2.539 221 F HA 0.526 4.938 4.527 -0.192 0.000 0.318 221 F C -1.124 174.467 175.800 -0.348 0.000 1.135 221 F CA -1.004 56.639 58.000 -0.594 0.000 0.915 221 F CB 1.355 39.577 39.000 -1.297 0.000 1.176 221 F HN 0.545 nan 8.300 nan 0.000 0.440 222 N N 7.756 125.994 118.700 -0.770 0.000 2.817 222 N HA 0.301 4.926 4.740 -0.192 0.000 0.234 222 N C -2.624 172.207 175.510 -1.131 0.000 1.066 222 N CA -1.481 51.167 53.050 -0.670 0.000 0.926 222 N CB 0.930 39.209 38.487 -0.347 0.000 1.176 222 N HN 0.309 nan 8.380 nan 0.000 0.506 223 P HA 0.044 nan 4.420 nan 0.000 0.271 223 P C -0.780 176.068 177.300 -0.754 0.000 1.233 223 P CA 0.235 62.547 63.100 -1.314 0.000 0.789 223 P CB 1.092 32.364 31.700 -0.713 0.000 0.951 224 E N 0.568 120.239 120.200 -0.882 0.000 2.565 224 E HA 0.323 4.558 4.350 -0.192 0.000 0.343 224 E C -1.449 174.722 176.600 -0.714 0.000 0.968 224 E CA -0.151 55.961 56.400 -0.479 0.000 0.773 224 E CB 0.579 30.149 29.700 -0.217 0.000 1.513 224 E HN 0.319 nan 8.360 nan 0.000 0.384 225 F N 1.489 121.256 119.950 -0.304 0.000 2.577 225 F HA 0.582 4.994 4.527 -0.192 0.000 0.318 225 F C -0.276 175.394 175.800 -0.215 0.000 1.065 225 F CA -0.811 56.906 58.000 -0.472 0.000 0.929 225 F CB 1.505 39.813 39.000 -1.153 0.000 1.237 225 F HN 0.152 nan 8.300 nan 0.000 0.468 226 L N 1.358 122.665 121.223 0.140 0.000 2.365 226 L HA 0.612 4.837 4.340 -0.192 0.000 0.273 226 L C -0.665 176.440 176.870 0.392 0.000 1.000 226 L CA -0.520 54.445 54.840 0.207 0.000 0.819 226 L CB 2.156 44.319 42.059 0.174 0.000 1.284 226 L HN 0.500 nan 8.230 nan 0.000 0.418 227 S N 1.673 117.546 115.700 0.289 0.000 2.552 227 S HA 0.561 4.916 4.470 -0.192 0.000 0.314 227 S C -0.522 174.198 174.600 0.200 0.000 1.099 227 S CA -0.499 57.890 58.200 0.314 0.000 1.070 227 S CB 1.854 65.200 63.200 0.242 0.000 0.998 227 S HN 0.244 nan 8.310 nan 0.000 0.474 228 V N 5.336 125.386 119.914 0.227 0.000 2.370 228 V HA 0.528 4.533 4.120 -0.192 0.000 0.283 228 V C -0.723 175.489 176.094 0.197 0.000 1.023 228 V CA -0.565 61.839 62.300 0.175 0.000 0.857 228 V CB 0.882 32.802 31.823 0.162 0.000 0.985 228 V HN 0.641 nan 8.190 nan 0.000 0.443 229 L N 4.414 125.764 121.223 0.210 0.000 2.354 229 L HA 0.771 4.996 4.340 -0.192 0.000 0.269 229 L C 0.115 177.199 176.870 0.356 0.000 1.005 229 L CA -0.053 54.958 54.840 0.285 0.000 0.819 229 L CB 2.467 44.734 42.059 0.348 0.000 1.311 229 L HN 0.763 nan 8.230 nan 0.000 0.423 230 S N -0.273 115.593 115.700 0.278 0.000 2.532 230 S HA 0.530 4.885 4.470 -0.192 0.000 0.299 230 S C -0.978 173.627 174.600 0.009 0.000 1.105 230 S CA -0.736 57.594 58.200 0.216 0.000 1.018 230 S CB 1.054 64.388 63.200 0.222 0.000 1.021 230 S HN 0.711 nan 8.310 nan 0.000 0.483 231 H N 2.008 120.852 119.070 -0.377 0.000 2.473 231 H HA 0.429 4.870 4.556 -0.191 0.000 0.327 231 H C -0.090 175.055 175.328 -0.305 0.000 1.105 231 H CA -0.935 54.702 56.048 -0.684 0.000 1.280 231 H CB 0.809 29.743 29.762 -1.379 0.000 1.450 231 H HN 0.683 nan 8.280 nan 0.000 0.492 232 R N 4.447 124.776 120.500 -0.285 0.000 2.522 232 R HA 0.056 4.281 4.340 -0.192 0.000 0.290 232 R C -0.432 175.597 176.300 -0.451 0.000 1.216 232 R CA -0.517 55.421 56.100 -0.271 0.000 1.250 232 R CB 0.150 30.365 30.300 -0.140 0.000 1.143 232 R HN 0.756 nan 8.270 nan 0.000 0.553 233 Q N 1.888 121.392 119.800 -0.493 0.000 2.089 233 Q HA -0.151 4.074 4.340 -0.192 0.000 0.199 233 Q C -0.213 175.603 176.000 -0.306 0.000 0.900 233 Q CA 1.665 57.203 55.803 -0.441 0.000 1.122 233 Q CB -0.526 28.077 28.738 -0.224 0.000 1.380 233 Q HN 0.833 nan 8.270 nan 0.000 0.325 234 D N -1.975 118.221 120.400 -0.341 0.000 2.992 234 D HA 0.588 5.113 4.640 -0.192 0.000 0.349 234 D C 0.901 177.142 176.300 -0.098 0.000 1.393 234 D CA -0.036 53.865 54.000 -0.166 0.000 0.887 234 D CB -0.414 40.312 40.800 -0.124 0.000 1.447 234 D HN 0.365 nan 8.370 nan 0.000 0.524 235 G N -0.596 108.178 108.800 -0.043 0.000 4.217 235 G HA2 0.188 4.033 3.960 -0.192 0.000 0.366 235 G HA3 0.188 4.033 3.960 -0.192 0.000 0.366 235 G C 1.053 175.967 174.900 0.024 0.000 1.707 235 G CA 3.215 48.314 45.100 -0.002 0.000 1.697 235 G HN 2.426 nan 8.290 nan 0.000 0.855 236 A N -1.749 121.113 122.820 0.070 0.000 2.556 236 A HA 0.783 4.988 4.320 -0.192 0.000 0.294 236 A C 0.559 178.252 177.584 0.181 0.000 1.091 236 A CA 0.468 52.560 52.037 0.092 0.000 0.704 236 A CB 1.394 20.439 19.000 0.074 0.000 1.300 236 A HN 0.197 nan 8.150 nan 0.000 0.406 237 K N 0.362 120.855 120.400 0.156 0.000 2.379 237 K HA 0.162 4.367 4.320 -0.192 0.000 0.194 237 K C 0.075 176.819 176.600 0.240 0.000 1.031 237 K CA 0.843 57.271 56.287 0.235 0.000 1.037 237 K CB 0.148 32.727 32.500 0.132 0.000 0.824 237 K HN 0.587 nan 8.250 nan 0.000 0.516 238 K N 0.521 121.021 120.400 0.166 0.000 2.221 238 K HA 0.482 4.687 4.320 -0.192 0.000 0.243 238 K C -0.350 176.358 176.600 0.180 0.000 0.968 238 K CA -0.496 55.904 56.287 0.188 0.000 0.846 238 K CB 2.020 34.577 32.500 0.094 0.000 1.141 238 K HN -0.213 nan 8.250 nan 0.000 0.434 239 S N 0.453 116.289 115.700 0.227 0.000 2.656 239 S HA 0.436 4.791 4.470 -0.192 0.000 0.273 239 S C -1.488 173.202 174.600 0.149 0.000 1.168 239 S CA -1.050 57.275 58.200 0.207 0.000 0.817 239 S CB 1.923 65.350 63.200 0.377 0.000 1.146 239 S HN 0.418 nan 8.310 nan 0.000 0.475 240 K N 0.767 121.242 120.400 0.125 0.000 2.375 240 K HA 0.703 4.908 4.320 -0.192 0.000 0.249 240 K C -1.371 175.299 176.600 0.117 0.000 0.942 240 K CA -0.638 55.708 56.287 0.098 0.000 0.806 240 K CB 2.581 35.114 32.500 0.056 0.000 1.227 240 K HN 0.572 nan 8.250 nan 0.000 0.430 241 I N 1.191 121.844 120.570 0.137 0.000 2.656 241 I HA 0.262 4.317 4.170 -0.192 0.000 0.292 241 I C -1.239 174.974 176.117 0.160 0.000 1.144 241 I CA -0.391 61.000 61.300 0.152 0.000 1.038 241 I CB 2.429 40.549 38.000 0.200 0.000 1.244 241 I HN 0.773 nan 8.210 nan 0.000 0.420 242 T N 4.267 118.888 114.554 0.111 0.000 2.792 242 T HA 0.699 4.934 4.350 -0.192 0.000 0.280 242 T C -0.852 173.909 174.700 0.103 0.000 0.990 242 T CA -0.633 61.518 62.100 0.086 0.000 0.960 242 T CB 1.526 70.409 68.868 0.024 0.000 0.939 242 T HN 0.214 nan 8.240 nan 0.000 0.439 243 V N 3.737 123.721 119.914 0.117 0.000 2.384 243 V HA 0.535 4.540 4.120 -0.192 0.000 0.287 243 V C 0.234 176.399 176.094 0.119 0.000 1.020 243 V CA -0.687 61.699 62.300 0.144 0.000 0.850 243 V CB 1.520 33.442 31.823 0.165 0.000 0.987 243 V HN 1.112 nan 8.190 nan 0.000 0.436 244 T N 4.896 119.572 114.554 0.203 0.000 2.794 244 T HA 0.643 4.878 4.350 -0.192 0.000 0.280 244 T C -1.118 173.885 174.700 0.505 0.000 0.987 244 T CA -0.279 61.962 62.100 0.236 0.000 0.993 244 T CB 0.878 69.832 68.868 0.143 0.000 0.939 244 T HN 0.406 nan 8.240 nan 0.000 0.449 245 Y N 2.287 122.699 120.300 0.185 0.000 2.350 245 Y HA 0.578 5.014 4.550 -0.190 0.000 0.338 245 Y C 0.205 176.246 175.900 0.235 0.000 0.961 245 Y CA -1.424 56.815 58.100 0.231 0.000 1.100 245 Y CB 1.883 40.511 38.460 0.281 0.000 1.179 245 Y HN 0.602 nan 8.280 nan 0.000 0.454 246 Q N 3.672 123.656 119.800 0.306 0.000 2.416 246 Q HA 0.705 4.930 4.340 -0.192 0.000 0.281 246 Q C -1.502 174.571 176.000 0.122 0.000 1.067 246 Q CA -1.152 54.773 55.803 0.202 0.000 0.809 246 Q CB 2.758 31.574 28.738 0.131 0.000 1.418 246 Q HN 0.849 nan 8.270 nan 0.000 0.411 247 R N 1.060 121.572 120.500 0.020 0.000 2.575 247 R HA 0.496 4.721 4.340 -0.192 0.000 0.293 247 R C -1.304 174.897 176.300 -0.164 0.000 0.983 247 R CA -0.778 55.227 56.100 -0.158 0.000 0.887 247 R CB 1.875 32.072 30.300 -0.172 0.000 1.184 247 R HN 0.481 nan 8.270 nan 0.000 0.445 248 E N 4.421 124.488 120.200 -0.222 0.000 2.109 248 E HA 0.224 4.459 4.350 -0.192 0.000 0.278 248 E C -0.656 175.822 176.600 -0.203 0.000 0.954 248 E CA -0.481 55.822 56.400 -0.163 0.000 0.779 248 E CB 1.743 31.358 29.700 -0.142 0.000 1.093 248 E HN 0.428 nan 8.360 nan 0.000 0.401 249 M N 2.692 122.228 119.600 -0.107 0.000 2.157 249 M HA 0.212 4.577 4.480 -0.192 0.000 0.354 249 M C -0.616 175.715 176.300 0.052 0.000 1.170 249 M CA -0.486 54.789 55.300 -0.041 0.000 1.060 249 M CB 0.901 33.526 32.600 0.043 0.000 1.615 249 M HN 0.274 nan 8.290 nan 0.000 0.460 250 D N 2.521 122.834 120.400 -0.145 0.000 2.193 250 D HA 0.444 4.969 4.640 -0.192 0.000 0.249 250 D C -1.174 175.223 176.300 0.162 0.000 1.034 250 D CA -0.375 53.595 54.000 -0.050 0.000 0.902 250 D CB 1.530 42.096 40.800 -0.389 0.000 1.182 250 D HN 0.276 nan 8.370 nan 0.000 0.436 251 L N 3.457 124.751 121.223 0.119 0.000 2.262 251 L HA 0.355 4.580 4.340 -0.192 0.000 0.288 251 L C -1.722 175.245 176.870 0.162 0.000 1.035 251 L CA -0.732 53.961 54.840 -0.245 0.000 0.820 251 L CB 0.305 41.986 42.059 -0.630 0.000 1.204 251 L HN 0.269 nan 8.230 nan 0.000 0.424 252 Y N 5.130 125.489 120.300 0.099 0.000 2.331 252 Y HA 0.595 5.033 4.550 -0.187 0.000 0.338 252 Y C -0.459 175.510 175.900 0.116 0.000 0.992 252 Y CA -0.311 57.906 58.100 0.195 0.000 1.121 252 Y CB 1.012 39.625 38.460 0.256 0.000 1.184 252 Y HN 0.766 nan 8.280 nan 0.000 0.469 253 Q N 7.054 126.643 119.800 -0.352 0.000 2.421 253 Q HA 0.765 4.990 4.340 -0.192 0.000 0.280 253 Q C -1.645 174.182 176.000 -0.288 0.000 1.085 253 Q CA -1.156 54.508 55.803 -0.232 0.000 0.807 253 Q CB 3.035 31.752 28.738 -0.034 0.000 1.405 253 Q HN 0.777 nan 8.270 nan 0.000 0.419 254 I N -1.769 118.710 120.570 -0.152 0.000 2.969 254 I HA 0.826 4.881 4.170 -0.192 0.000 0.307 254 I C -1.423 174.852 176.117 0.263 0.000 1.149 254 I CA -1.249 60.047 61.300 -0.005 0.000 1.008 254 I CB 2.615 40.518 38.000 -0.161 0.000 1.232 254 I HN 0.947 nan 8.210 nan 0.000 0.435 255 R N 3.249 124.003 120.500 0.424 0.000 2.629 255 R HA 0.391 4.616 4.340 -0.192 0.000 0.266 255 R C -2.160 174.175 176.300 0.057 0.000 1.051 255 R CA -0.825 55.509 56.100 0.389 0.000 0.895 255 R CB 1.520 32.051 30.300 0.385 0.000 1.246 255 R HN 0.883 nan 8.270 nan 0.000 0.459 256 W N 5.127 126.064 121.300 -0.605 0.000 2.365 256 W HA 0.169 4.711 4.660 -0.195 0.000 0.316 256 W C -0.490 175.677 176.519 -0.586 0.000 1.164 256 W CA -0.482 56.268 57.345 -0.992 0.000 1.204 256 W CB 1.517 30.141 29.460 -1.393 0.000 1.213 256 W HN 0.973 nan 8.180 nan 0.000 0.539 257 N N 3.291 121.336 118.700 -1.092 0.000 2.205 257 N HA 0.165 4.790 4.740 -0.192 0.000 0.201 257 N C 0.972 175.800 175.510 -1.137 0.000 1.128 257 N CA 0.677 53.195 53.050 -0.887 0.000 0.867 257 N CB 0.660 38.679 38.487 -0.781 0.000 0.996 257 N HN 0.737 nan 8.380 nan 0.000 0.503 258 G N -0.459 107.202 108.800 -1.898 0.000 2.380 258 G HA2 -0.200 3.645 3.960 -0.192 0.000 0.197 258 G HA3 -0.200 3.645 3.960 -0.192 0.000 0.197 258 G C 0.283 174.096 174.900 -1.812 0.000 1.001 258 G CA 0.200 44.371 45.100 -1.549 0.000 0.668 258 G HN 0.263 nan 8.290 nan 0.000 0.483 259 F N -0.242 118.894 119.950 -1.357 0.000 2.784 259 F HA 0.507 4.918 4.527 -0.193 0.000 0.316 259 F C 0.636 175.956 175.800 -0.800 0.000 1.026 259 F CA 0.080 57.614 58.000 -0.778 0.000 1.188 259 F CB 0.370 39.188 39.000 -0.304 0.000 0.999 259 F HN 0.418 nan 8.300 nan 0.000 0.605 260 Y N -3.836 115.785 120.300 -1.131 0.000 2.689 260 Y HA 0.566 5.001 4.550 -0.192 0.000 0.333 260 Y C -1.524 174.150 175.900 -0.377 0.000 1.208 260 Y CA -2.807 55.017 58.100 -0.461 0.000 1.055 260 Y CB 0.234 38.679 38.460 -0.025 0.000 1.304 260 Y HN -0.107 nan 8.280 nan 0.000 0.455 261 W N 1.300 122.864 121.300 0.439 0.000 2.438 261 W HA 0.800 5.350 4.660 -0.183 0.000 0.324 261 W C -0.480 176.220 176.519 0.301 0.000 1.119 261 W CA -0.411 57.115 57.345 0.300 0.000 1.221 261 W CB 2.028 31.617 29.460 0.215 0.000 1.253 261 W HN 0.796 nan 8.180 nan 0.000 0.555 262 A N 1.955 125.000 122.820 0.376 0.000 2.398 262 A HA 0.791 4.996 4.320 -0.192 0.000 0.301 262 A C -0.398 177.259 177.584 0.122 0.000 1.041 262 A CA -0.623 51.547 52.037 0.222 0.000 0.711 262 A CB 0.811 19.895 19.000 0.140 0.000 1.240 262 A HN 0.745 nan 8.150 nan 0.000 0.420 263 G N 0.142 108.957 108.800 0.025 0.000 2.434 263 G HA2 0.793 4.638 3.960 -0.192 0.000 0.330 263 G HA3 0.793 4.638 3.960 -0.192 0.000 0.330 263 G C -0.374 174.486 174.900 -0.068 0.000 1.155 263 G CA -0.032 45.016 45.100 -0.087 0.000 0.917 263 G HN 1.835 nan 8.290 nan 0.000 0.493 264 A N 0.730 123.486 122.820 -0.107 0.000 2.427 264 A HA 0.680 4.885 4.320 -0.192 0.000 0.298 264 A C -0.992 176.611 177.584 0.031 0.000 1.036 264 A CA -0.772 51.264 52.037 -0.002 0.000 0.701 264 A CB 1.890 20.920 19.000 0.051 0.000 1.250 264 A HN 0.670 nan 8.150 nan 0.000 0.412 265 N N 0.742 119.487 118.700 0.076 0.000 2.407 265 N HA 0.582 5.207 4.740 -0.192 0.000 0.277 265 N C -1.936 173.560 175.510 -0.024 0.000 0.995 265 N CA -0.206 52.990 53.050 0.243 0.000 0.903 265 N CB 0.647 39.372 38.487 0.397 0.000 1.218 265 N HN 0.464 nan 8.380 nan 0.000 0.487 266 Y N 2.247 122.631 120.300 0.140 0.000 2.434 266 Y HA 0.317 4.751 4.550 -0.192 0.000 0.341 266 Y C 0.372 176.386 175.900 0.190 0.000 0.965 266 Y CA -0.677 57.499 58.100 0.128 0.000 1.205 266 Y CB 0.779 39.199 38.460 -0.068 0.000 1.121 266 Y HN 0.203 nan 8.280 nan 0.000 0.507 267 K N 2.746 123.291 120.400 0.242 0.000 2.412 267 K HA -0.065 4.140 4.320 -0.192 0.000 0.281 267 K C 0.517 177.225 176.600 0.179 0.000 1.027 267 K CA 0.086 56.467 56.287 0.157 0.000 0.989 267 K CB 0.153 32.707 32.500 0.090 0.000 0.935 267 K HN 0.812 nan 8.250 nan 0.000 0.475 268 N N 2.741 121.502 118.700 0.100 0.000 2.714 268 N HA -0.229 4.396 4.740 -0.192 0.000 0.253 268 N C -0.220 175.395 175.510 0.174 0.000 1.024 268 N CA -0.233 52.865 53.050 0.081 0.000 0.726 268 N CB -0.499 38.004 38.487 0.027 0.000 0.908 268 N HN 0.531 nan 8.380 nan 0.000 0.542 269 F N 0.548 120.566 119.950 0.113 0.000 2.748 269 F HA 0.234 4.647 4.527 -0.190 0.000 0.299 269 F C 0.784 176.660 175.800 0.126 0.000 1.154 269 F CA 0.885 58.980 58.000 0.158 0.000 1.446 269 F CB 0.332 39.476 39.000 0.240 0.000 1.112 269 F HN 0.096 nan 8.300 nan 0.000 0.584 270 K N -0.104 120.399 120.400 0.172 0.000 2.616 270 K HA 0.274 4.479 4.320 -0.192 0.000 0.255 270 K C -1.169 175.398 176.600 -0.055 0.000 0.995 270 K CA -0.350 55.940 56.287 0.005 0.000 0.860 270 K CB 1.775 34.242 32.500 -0.056 0.000 1.264 270 K HN -0.241 nan 8.250 nan 0.000 0.451 271 T N 2.705 117.202 114.554 -0.096 0.000 2.855 271 T HA 0.525 4.760 4.350 -0.192 0.000 0.281 271 T C -0.675 173.914 174.700 -0.185 0.000 1.007 271 T CA -1.011 61.025 62.100 -0.107 0.000 1.009 271 T CB 1.146 69.976 68.868 -0.063 0.000 0.983 271 T HN 0.216 nan 8.240 nan 0.000 0.455 272 R N 1.843 122.211 120.500 -0.219 0.000 2.532 272 R HA 0.644 4.869 4.340 -0.192 0.000 0.297 272 R C -1.038 175.228 176.300 -0.056 0.000 0.984 272 R CA -0.647 55.193 56.100 -0.433 0.000 0.884 272 R CB 1.911 31.762 30.300 -0.748 0.000 1.182 272 R HN 0.678 nan 8.270 nan 0.000 0.442 273 T N 2.636 117.309 114.554 0.199 0.000 2.886 273 T HA 0.502 4.737 4.350 -0.192 0.000 0.292 273 T C -1.245 173.762 174.700 0.512 0.000 1.012 273 T CA -0.486 61.810 62.100 0.327 0.000 0.982 273 T CB 1.373 70.356 68.868 0.192 0.000 1.018 273 T HN 0.313 nan 8.240 nan 0.000 0.451 274 F N 3.021 123.135 119.950 0.274 0.000 2.482 274 F HA 0.689 5.101 4.527 -0.192 0.000 0.331 274 F C -0.299 175.566 175.800 0.109 0.000 1.115 274 F CA -1.041 57.059 58.000 0.167 0.000 0.955 274 F CB 1.236 40.319 39.000 0.140 0.000 1.136 274 F HN 0.338 nan 8.300 nan 0.000 0.452 275 K N 4.434 124.469 120.400 -0.609 0.000 2.471 275 K HA 0.596 4.801 4.320 -0.192 0.000 0.252 275 K C -1.449 174.786 176.600 -0.608 0.000 0.938 275 K CA -0.468 55.566 56.287 -0.423 0.000 0.796 275 K CB 1.623 34.013 32.500 -0.183 0.000 1.161 275 K HN 0.757 nan 8.250 nan 0.000 0.425 276 S N 1.405 116.864 115.700 -0.402 0.000 2.566 276 S HA 0.631 4.986 4.470 -0.192 0.000 0.298 276 S C -0.768 173.726 174.600 -0.177 0.000 1.083 276 S CA -0.561 57.441 58.200 -0.331 0.000 0.978 276 S CB 1.961 65.033 63.200 -0.213 0.000 1.073 276 S HN 0.427 nan 8.310 nan 0.000 0.491 277 T N 2.214 116.593 114.554 -0.291 0.000 2.881 277 T HA 0.593 4.828 4.350 -0.192 0.000 0.290 277 T C -1.709 172.759 174.700 -0.387 0.000 1.000 277 T CA -0.221 61.766 62.100 -0.187 0.000 0.978 277 T CB 0.588 69.375 68.868 -0.136 0.000 0.997 277 T HN 0.605 nan 8.240 nan 0.000 0.443 278 Y N 0.845 121.145 120.300 -0.001 0.000 2.536 278 Y HA 0.508 4.943 4.550 -0.192 0.000 0.347 278 Y C 0.377 176.254 175.900 -0.040 0.000 1.000 278 Y CA -1.151 56.932 58.100 -0.028 0.000 1.051 278 Y CB 1.615 40.056 38.460 -0.032 0.000 1.259 278 Y HN 0.533 nan 8.280 nan 0.000 0.468 279 E N 2.882 123.132 120.200 0.084 0.000 2.113 279 E HA 0.408 4.643 4.350 -0.192 0.000 0.273 279 E C -1.384 175.200 176.600 -0.027 0.000 0.924 279 E CA -0.408 56.007 56.400 0.026 0.000 0.764 279 E CB 0.642 30.340 29.700 -0.004 0.000 1.104 279 E HN 0.593 nan 8.360 nan 0.000 0.406 280 I N 4.197 124.739 120.570 -0.048 0.000 2.301 280 I HA 0.066 4.121 4.170 -0.192 0.000 0.292 280 I C 0.090 176.098 176.117 -0.182 0.000 1.046 280 I CA -0.406 60.776 61.300 -0.197 0.000 1.282 280 I CB 0.772 38.570 38.000 -0.336 0.000 1.409 280 I HN 0.398 nan 8.210 nan 0.000 0.484 281 D N 6.372 126.651 120.400 -0.201 0.000 2.422 281 D HA 0.056 4.581 4.640 -0.192 0.000 0.227 281 D C 0.515 176.655 176.300 -0.267 0.000 1.190 281 D CA -0.274 53.629 54.000 -0.162 0.000 0.905 281 D CB 0.454 41.137 40.800 -0.195 0.000 1.034 281 D HN 0.370 nan 8.370 nan 0.000 0.507 282 W N 2.167 123.382 121.300 -0.143 0.000 2.525 282 W HA 0.014 4.559 4.660 -0.192 0.000 0.259 282 W C 2.148 178.492 176.519 -0.291 0.000 1.253 282 W CA 0.083 57.372 57.345 -0.094 0.000 1.262 282 W CB 0.162 29.672 29.460 0.083 0.000 1.122 282 W HN 0.507 nan 8.180 nan 0.000 0.607 283 E N 0.175 120.280 120.200 -0.157 0.000 2.127 283 E HA -0.103 4.132 4.350 -0.192 0.000 0.191 283 E C 1.053 177.183 176.600 -0.782 0.000 0.964 283 E CA 0.867 57.068 56.400 -0.332 0.000 0.832 283 E CB -0.037 29.580 29.700 -0.138 0.000 0.790 283 E HN 0.127 nan 8.360 nan 0.000 0.465 284 N N 0.004 118.311 118.700 -0.655 0.000 2.270 284 N HA 0.054 4.679 4.740 -0.192 0.000 0.198 284 N C -1.035 174.044 175.510 -0.718 0.000 1.117 284 N CA 0.215 52.898 53.050 -0.611 0.000 0.845 284 N CB 0.176 38.475 38.487 -0.314 0.000 0.980 284 N HN 0.204 nan 8.380 nan 0.000 0.486 285 H N -0.891 117.751 119.070 -0.712 0.000 2.604 285 H HA -0.190 4.251 4.556 -0.192 0.000 0.321 285 H C -0.578 174.212 175.328 -0.896 0.000 1.132 285 H CA 0.766 56.027 56.048 -1.311 0.000 1.129 285 H CB -1.743 27.265 29.762 -1.257 0.000 1.526 285 H HN 0.210 nan 8.280 nan 0.000 0.415 286 K N 0.248 120.322 120.400 -0.543 0.000 2.435 286 K HA 0.695 4.900 4.320 -0.192 0.000 0.251 286 K C -0.253 176.199 176.600 -0.246 0.000 0.954 286 K CA -0.842 55.279 56.287 -0.277 0.000 0.820 286 K CB 3.116 35.497 32.500 -0.198 0.000 1.292 286 K HN 0.078 nan 8.250 nan 0.000 0.436 287 V N -1.555 118.216 119.914 -0.238 0.000 2.815 287 V HA 0.654 4.659 4.120 -0.192 0.000 0.314 287 V C -0.747 175.301 176.094 -0.077 0.000 1.064 287 V CA -0.847 61.291 62.300 -0.270 0.000 0.952 287 V CB 1.732 33.131 31.823 -0.706 0.000 1.020 287 V HN 0.757 nan 8.190 nan 0.000 0.439 288 K N 2.740 123.154 120.400 0.023 0.000 2.427 288 K HA 0.600 4.805 4.320 -0.192 0.000 0.252 288 K C -1.617 175.004 176.600 0.034 0.000 0.931 288 K CA -0.959 55.350 56.287 0.036 0.000 0.793 288 K CB 2.303 34.790 32.500 -0.020 0.000 1.211 288 K HN 0.818 nan 8.250 nan 0.000 0.426 289 L N 6.239 127.436 121.223 -0.044 0.000 2.369 289 L HA 0.183 4.408 4.340 -0.192 0.000 0.279 289 L C 0.167 176.895 176.870 -0.237 0.000 1.108 289 L CA 0.371 55.022 54.840 -0.315 0.000 0.852 289 L CB 0.375 42.307 42.059 -0.212 0.000 1.169 289 L HN 0.847 nan 8.230 nan 0.000 0.452 290 L N 2.719 123.767 121.223 -0.290 0.000 2.221 290 L HA 0.340 4.565 4.340 -0.192 0.000 0.202 290 L C -0.155 176.614 176.870 -0.168 0.000 1.074 290 L CA 0.294 55.026 54.840 -0.179 0.000 0.795 290 L CB 0.100 42.075 42.059 -0.140 0.000 0.960 290 L HN 0.692 nan 8.230 nan 0.000 0.458 291 D N -0.716 119.551 120.400 -0.220 0.000 2.711 291 D HA 0.123 4.649 4.640 -0.192 0.000 0.204 291 D C -0.802 175.364 176.300 -0.223 0.000 1.257 291 D CA -0.291 53.604 54.000 -0.176 0.000 0.808 291 D CB 1.296 42.018 40.800 -0.129 0.000 1.780 291 D HN -0.005 nan 8.370 nan 0.000 0.537 292 T N 0.080 114.517 114.554 -0.195 0.000 2.794 292 T HA 0.818 5.053 4.350 -0.192 0.000 0.280 292 T C -0.319 174.247 174.700 -0.224 0.000 0.987 292 T CA -0.761 61.165 62.100 -0.291 0.000 0.993 292 T CB 1.456 70.246 68.868 -0.129 0.000 0.939 292 T HN 0.490 nan 8.240 nan 0.000 0.449 293 K N 2.511 122.728 120.400 -0.305 0.000 2.535 293 K HA 0.508 4.713 4.320 -0.192 0.000 0.253 293 K C -0.433 176.112 176.600 -0.091 0.000 0.953 293 K CA -0.862 55.338 56.287 -0.146 0.000 0.863 293 K CB 0.758 33.196 32.500 -0.104 0.000 1.111 293 K HN 0.866 nan 8.250 nan 0.000 0.431 294 E N 1.682 121.891 120.200 0.015 0.000 2.229 294 E HA 0.403 4.638 4.350 -0.192 0.000 0.283 294 E C 0.111 176.803 176.600 0.153 0.000 1.030 294 E CA -0.343 56.100 56.400 0.071 0.000 0.836 294 E CB 1.368 30.926 29.700 -0.236 0.000 1.068 294 E HN 0.768 nan 8.360 nan 0.000 0.401 295 T N 0.636 115.398 114.554 0.347 0.000 2.896 295 T HA 0.586 4.821 4.350 -0.192 0.000 0.297 295 T C -0.827 174.069 174.700 0.327 0.000 1.108 295 T CA -1.115 61.154 62.100 0.281 0.000 1.004 295 T CB 1.895 70.847 68.868 0.140 0.000 1.159 295 T HN 0.532 nan 8.240 nan 0.000 0.499 296 E N 1.232 121.534 120.200 0.170 0.000 2.366 296 E HA 0.555 4.790 4.350 -0.192 0.000 0.278 296 E C -1.581 175.015 176.600 -0.006 0.000 0.923 296 E CA -1.198 55.215 56.400 0.022 0.000 0.761 296 E CB 1.636 31.316 29.700 -0.032 0.000 1.231 296 E HN 0.502 nan 8.360 nan 0.000 0.443 297 N N 1.800 120.469 118.700 -0.051 0.000 2.284 297 N HA 0.401 5.026 4.740 -0.192 0.000 0.300 297 N C -1.423 174.033 175.510 -0.091 0.000 1.047 297 N CA -0.787 52.229 53.050 -0.057 0.000 0.821 297 N CB 1.592 40.049 38.487 -0.050 0.000 1.337 297 N HN 0.449 nan 8.380 nan 0.000 0.482 298 N N 1.468 120.105 118.700 -0.105 0.000 2.480 298 N HA 0.222 4.847 4.740 -0.192 0.000 0.289 298 N C -0.437 174.933 175.510 -0.233 0.000 1.073 298 N CA -0.376 52.587 53.050 -0.144 0.000 0.885 298 N CB 2.404 40.835 38.487 -0.094 0.000 1.421 298 N HN 0.295 nan 8.380 nan 0.000 0.503 299 K N 0.000 120.122 120.400 -0.463 0.000 2.780 299 K HA 0.000 4.205 4.320 -0.192 0.000 0.191 299 K CA 0.000 55.878 56.287 -0.681 0.000 0.838 299 K CB 0.000 31.818 32.500 -1.137 0.000 1.064 299 K HN 0.000 nan 8.250 nan 0.000 0.543