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 2vza_1_C DATA FIRST_RESID 11 DATA SEQUENCE TEIISPHHYV YPNTTTLKNK YGIKNLNAFL EKCSHDTAKA MINLREESLP DATA SEQUENCE EYFDTAYLCH IHQQLFKNTF EWAGYLRHIP FTFADGTTAA MPEMKRTGWK DATA SEQUENCE NAFAIGDEIQ EGLQRLDQTL AEKNNLQGLT REEFNSEAIE LFNSLNQLHP DATA SEQUENCE FREGNGRTQR LFFENLAKAA GHQLNFSLIT KERMMVASVA VAENGDLEPM DATA SEQUENCE QHLFEDISNP EKIRLLKEFM HTMKNTGRNV NDRPVMVAKE GETYTGTYRG DATA SEQUENCE AGLEGFALNV KGAYIIGNID HLPPEQLKIL KPGDKITFTA PKAHHH 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.699 174.700 -0.001 0.000 1.109 11 T CA 0.000 62.108 62.100 0.014 0.000 1.349 11 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 12 E N 0.772 120.948 120.200 -0.040 0.000 2.358 12 E HA -0.128 4.222 4.350 -0.000 0.000 0.246 12 E C -0.603 175.988 176.600 -0.016 0.000 1.127 12 E CA 0.998 57.372 56.400 -0.044 0.000 0.726 12 E CB -1.833 27.846 29.700 -0.034 0.000 1.272 12 E HN 0.613 nan 8.360 nan 0.000 0.390 13 I N -2.103 118.470 120.570 0.006 0.000 2.548 13 I HA 0.432 4.602 4.170 -0.000 0.000 0.287 13 I C 0.595 176.737 176.117 0.041 0.000 1.103 13 I CA -1.035 60.284 61.300 0.032 0.000 1.049 13 I CB 1.096 39.137 38.000 0.068 0.000 1.232 13 I HN -0.085 nan 8.210 nan 0.000 0.429 14 I N 4.166 124.735 120.570 -0.003 0.000 2.598 14 I HA 0.213 4.382 4.170 -0.000 0.000 0.284 14 I C 0.663 176.775 176.117 -0.009 0.000 1.140 14 I CA 0.684 61.972 61.300 -0.020 0.000 1.420 14 I CB 0.880 38.851 38.000 -0.048 0.000 1.387 14 I HN 0.714 nan 8.210 nan 0.000 0.553 15 S N 6.757 122.440 115.700 -0.028 0.000 2.543 15 S HA 0.403 4.873 4.470 -0.000 0.000 0.271 15 S C -2.098 172.375 174.600 -0.211 0.000 1.148 15 S CA -1.094 57.013 58.200 -0.155 0.000 0.914 15 S CB 1.952 64.914 63.200 -0.397 0.000 1.096 15 S HN 0.267 nan 8.310 nan 0.000 0.471 16 P HA -0.119 nan 4.420 nan 0.000 0.219 16 P C 0.825 178.125 177.300 -0.001 0.000 1.146 16 P CA 1.396 64.514 63.100 0.030 0.000 0.808 16 P CB -0.282 31.462 31.700 0.073 0.000 0.779 17 H N -3.178 115.828 119.070 -0.106 0.000 2.561 17 H HA -0.029 4.527 4.556 -0.000 0.000 0.278 17 H C 1.206 176.412 175.328 -0.203 0.000 1.014 17 H CA 1.049 57.006 56.048 -0.151 0.000 1.211 17 H CB -1.552 28.091 29.762 -0.199 0.000 1.365 17 H HN 0.317 nan 8.280 nan 0.000 0.594 18 H N -1.312 117.554 119.070 -0.340 0.000 2.551 18 H HA 0.032 4.588 4.556 -0.000 0.000 0.266 18 H C 0.732 175.913 175.328 -0.245 0.000 0.977 18 H CA 0.294 56.174 56.048 -0.280 0.000 1.163 18 H CB 0.149 29.730 29.762 -0.302 0.000 1.381 18 H HN 0.355 nan 8.280 nan 0.000 0.581 19 Y N 0.026 120.327 120.300 0.002 0.000 2.314 19 Y HA -0.048 4.502 4.550 -0.000 0.000 0.293 19 Y C 0.900 176.716 175.900 -0.140 0.000 1.129 19 Y CA 0.379 58.479 58.100 -0.000 0.000 1.201 19 Y CB 0.313 38.735 38.460 -0.064 0.000 0.999 19 Y HN -0.052 nan 8.280 nan 0.000 0.541 20 V N -0.294 119.635 119.914 0.026 0.000 2.612 20 V HA 0.111 4.231 4.120 -0.000 0.000 0.301 20 V C -0.570 175.471 176.094 -0.088 0.000 1.046 20 V CA -1.520 60.759 62.300 -0.035 0.000 0.946 20 V CB 0.791 32.651 31.823 0.062 0.000 1.003 20 V HN -0.030 nan 8.190 nan 0.000 0.459 21 Y N 4.320 124.602 120.300 -0.030 0.000 2.597 21 Y HA 0.155 4.705 4.550 -0.000 0.000 0.336 21 Y C -1.794 174.109 175.900 0.005 0.000 1.216 21 Y CA -1.396 56.686 58.100 -0.030 0.000 1.463 21 Y CB -0.223 38.219 38.460 -0.030 0.000 1.303 21 Y HN 0.455 nan 8.280 nan 0.000 0.576 22 P HA -0.017 nan 4.420 nan 0.000 0.267 22 P C -0.407 176.946 177.300 0.088 0.000 1.200 22 P CA 0.236 63.404 63.100 0.112 0.000 0.772 22 P CB 0.386 32.145 31.700 0.098 0.000 0.855 23 N N -1.377 117.355 118.700 0.053 0.000 2.725 23 N HA -0.144 4.596 4.740 -0.000 0.000 0.249 23 N C -0.062 175.478 175.510 0.050 0.000 1.103 23 N CA 1.732 54.804 53.050 0.037 0.000 0.707 23 N CB -2.219 36.283 38.487 0.025 0.000 1.043 23 N HN 0.686 nan 8.380 nan 0.000 0.553 24 T N -6.359 108.239 114.554 0.074 0.000 2.754 24 T HA 0.697 5.047 4.350 -0.000 0.000 0.296 24 T C 0.588 175.343 174.700 0.091 0.000 1.205 24 T CA -0.106 62.046 62.100 0.087 0.000 1.009 24 T CB 1.887 70.829 68.868 0.124 0.000 1.368 24 T HN 0.163 nan 8.240 nan 0.000 0.509 25 T N -1.712 112.902 114.554 0.100 0.000 3.252 25 T HA 0.349 4.699 4.350 -0.000 0.000 0.286 25 T C 0.514 175.293 174.700 0.130 0.000 1.013 25 T CA 0.176 62.338 62.100 0.103 0.000 0.914 25 T CB -0.683 68.239 68.868 0.090 0.000 1.131 25 T HN 1.080 nan 8.240 nan 0.000 0.529 26 T N 1.098 115.744 114.554 0.154 0.000 2.767 26 T HA 0.616 4.966 4.350 -0.000 0.000 0.288 26 T C 0.145 174.889 174.700 0.073 0.000 0.963 26 T CA -0.833 61.360 62.100 0.156 0.000 1.019 26 T CB 0.453 69.431 68.868 0.183 0.000 0.923 26 T HN 0.336 nan 8.240 nan 0.000 0.468 27 L N 3.624 124.822 121.223 -0.041 0.000 2.490 27 L HA 0.199 4.539 4.340 -0.000 0.000 0.274 27 L C 1.181 177.898 176.870 -0.255 0.000 1.201 27 L CA -0.301 54.506 54.840 -0.055 0.000 0.869 27 L CB 0.368 42.520 42.059 0.155 0.000 1.123 27 L HN 0.667 nan 8.230 nan 0.000 0.484 28 K N 2.990 123.161 120.400 -0.382 0.000 2.484 28 K HA 0.012 4.332 4.320 -0.000 0.000 0.280 28 K C -0.450 176.081 176.600 -0.115 0.000 1.013 28 K CA 0.181 56.014 56.287 -0.756 0.000 1.029 28 K CB 0.158 32.130 32.500 -0.880 0.000 0.902 28 K HN 0.609 nan 8.250 nan 0.000 0.481 29 N N 0.395 119.070 118.700 -0.041 0.000 2.455 29 N HA 0.185 4.925 4.740 -0.000 0.000 0.278 29 N C -0.366 175.137 175.510 -0.011 0.000 1.291 29 N CA -1.032 52.028 53.050 0.017 0.000 0.780 29 N CB 1.075 39.573 38.487 0.018 0.000 1.520 29 N HN 0.160 nan 8.380 nan 0.000 0.486 30 K N -0.797 119.458 120.400 -0.242 0.000 2.283 30 K HA -0.033 4.287 4.320 -0.000 0.000 0.202 30 K C 0.393 176.883 176.600 -0.183 0.000 1.048 30 K CA 1.113 57.261 56.287 -0.232 0.000 0.948 30 K CB -0.318 31.978 32.500 -0.340 0.000 0.742 30 K HN 0.478 nan 8.250 nan 0.000 0.458 31 Y N 0.064 120.422 120.300 0.098 0.000 2.439 31 Y HA 0.045 4.595 4.550 -0.000 0.000 0.292 31 Y C 1.610 177.564 175.900 0.090 0.000 1.130 31 Y CA 0.625 58.778 58.100 0.089 0.000 1.254 31 Y CB -0.387 38.139 38.460 0.110 0.000 1.000 31 Y HN 0.178 nan 8.280 nan 0.000 0.554 32 G N 0.954 109.898 108.800 0.240 0.000 2.198 32 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.257 32 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.257 32 G C -0.181 174.771 174.900 0.087 0.000 1.042 32 G CA 0.088 45.292 45.100 0.172 0.000 0.791 32 G HN 0.366 nan 8.290 nan 0.000 0.502 33 I N 0.102 120.770 120.570 0.162 0.000 2.337 33 I HA 0.240 4.410 4.170 -0.000 0.000 0.285 33 I C 1.388 177.493 176.117 -0.020 0.000 1.041 33 I CA -0.654 60.703 61.300 0.094 0.000 1.199 33 I CB 1.144 39.276 38.000 0.220 0.000 1.370 33 I HN 0.059 nan 8.210 nan 0.000 0.470 34 K N 3.205 123.455 120.400 -0.250 0.000 2.296 34 K HA -0.042 4.278 4.320 -0.000 0.000 0.200 34 K C 0.738 177.305 176.600 -0.054 0.000 1.048 34 K CA 0.348 56.421 56.287 -0.356 0.000 0.966 34 K CB -0.096 32.115 32.500 -0.482 0.000 0.754 34 K HN 0.486 nan 8.250 nan 0.000 0.466 35 N N 1.668 120.370 118.700 0.003 0.000 2.468 35 N HA -0.043 4.697 4.740 -0.000 0.000 0.265 35 N C 0.899 176.497 175.510 0.147 0.000 1.199 35 N CA -0.180 52.905 53.050 0.059 0.000 0.928 35 N CB 0.593 39.106 38.487 0.043 0.000 1.059 35 N HN 0.035 nan 8.380 nan 0.000 0.467 36 L N 3.912 125.226 121.223 0.151 0.000 1.961 36 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 36 L C 1.539 178.543 176.870 0.223 0.000 1.072 36 L CA 1.316 56.291 54.840 0.226 0.000 0.749 36 L CB -0.323 41.838 42.059 0.170 0.000 0.889 36 L HN 0.716 nan 8.230 nan 0.000 0.432 37 N N 0.182 118.959 118.700 0.128 0.000 2.166 37 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 37 N C 1.746 177.290 175.510 0.057 0.000 1.019 37 N CA 1.437 54.534 53.050 0.078 0.000 0.856 37 N CB -0.420 38.096 38.487 0.048 0.000 0.993 37 N HN 0.440 nan 8.380 nan 0.000 0.426 38 A N 1.026 123.890 122.820 0.073 0.000 1.883 38 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 38 A C 2.120 179.740 177.584 0.060 0.000 1.186 38 A CA 1.291 53.356 52.037 0.046 0.000 0.624 38 A CB -1.015 18.017 19.000 0.053 0.000 0.822 38 A HN 0.322 nan 8.150 nan 0.000 0.444 39 F N 0.673 120.637 119.950 0.022 0.000 2.075 39 F HA -0.120 4.407 4.527 -0.000 0.000 0.297 39 F C 1.869 177.692 175.800 0.039 0.000 1.113 39 F CA 1.724 59.757 58.000 0.055 0.000 1.218 39 F CB -0.574 38.521 39.000 0.158 0.000 0.984 39 F HN 0.134 nan 8.300 nan 0.000 0.472 40 L N 0.242 121.278 121.223 -0.312 0.000 2.079 40 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 40 L C 2.593 179.292 176.870 -0.285 0.000 1.081 40 L CA 1.973 56.568 54.840 -0.409 0.000 0.752 40 L CB -0.889 41.110 42.059 -0.100 0.000 0.896 40 L HN 0.311 nan 8.230 nan 0.000 0.433 41 E N 0.196 120.292 120.200 -0.173 0.000 2.031 41 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 41 E C 2.275 178.766 176.600 -0.181 0.000 0.994 41 E CA 1.024 57.344 56.400 -0.133 0.000 0.800 41 E CB 0.137 29.781 29.700 -0.094 0.000 0.752 41 E HN 0.132 nan 8.360 nan 0.000 0.447 42 K N 0.733 120.976 120.400 -0.261 0.000 2.057 42 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 42 K C 2.294 178.674 176.600 -0.367 0.000 1.049 42 K CA 1.170 57.227 56.287 -0.384 0.000 0.931 42 K CB -0.979 31.163 32.500 -0.596 0.000 0.714 42 K HN 0.315 nan 8.250 nan 0.000 0.440 43 C N 0.456 119.518 119.300 -0.396 0.000 2.425 43 C HA -0.034 4.426 4.460 -0.000 0.000 0.277 43 C C 3.021 177.911 174.990 -0.166 0.000 1.280 43 C CA 1.664 60.518 59.018 -0.274 0.000 1.744 43 C CB -0.957 26.426 27.740 -0.595 0.000 1.989 43 C HN 0.548 nan 8.230 nan 0.000 0.491 44 S N -1.145 114.457 115.700 -0.163 0.000 2.368 44 S HA -0.237 4.233 4.470 -0.000 0.000 0.224 44 S C 1.831 176.386 174.600 -0.075 0.000 1.029 44 S CA 1.918 60.060 58.200 -0.097 0.000 0.988 44 S CB -0.786 62.369 63.200 -0.074 0.000 0.838 44 S HN 0.899 nan 8.310 nan 0.000 0.462 45 H N 0.693 119.675 119.070 -0.147 0.000 2.352 45 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 45 H C 1.639 176.894 175.328 -0.121 0.000 1.097 45 H CA 2.347 58.320 56.048 -0.125 0.000 1.311 45 H CB -0.297 29.384 29.762 -0.135 0.000 1.377 45 H HN 0.384 nan 8.280 nan 0.000 0.504 46 D N -1.066 119.323 120.400 -0.018 0.000 2.091 46 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 46 D C 2.368 178.569 176.300 -0.165 0.000 0.980 46 D CA 2.166 56.136 54.000 -0.050 0.000 0.831 46 D CB -0.712 40.112 40.800 0.040 0.000 0.987 46 D HN 0.607 nan 8.370 nan 0.000 0.460 47 T N -1.057 113.367 114.554 -0.217 0.000 2.881 47 T HA -0.025 4.325 4.350 -0.000 0.000 0.270 47 T C 2.026 176.571 174.700 -0.258 0.000 1.068 47 T CA 1.213 63.108 62.100 -0.340 0.000 1.131 47 T CB -0.360 68.242 68.868 -0.443 0.000 0.871 47 T HN 0.100 nan 8.240 nan 0.000 0.479 48 A N 2.330 125.024 122.820 -0.210 0.000 1.877 48 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 48 A C 2.456 179.923 177.584 -0.195 0.000 1.186 48 A CA 1.605 53.528 52.037 -0.190 0.000 0.620 48 A CB -0.599 18.280 19.000 -0.202 0.000 0.822 48 A HN 0.530 nan 8.150 nan 0.000 0.443 49 K N -0.406 119.857 120.400 -0.229 0.000 2.057 49 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 49 K C 2.315 178.826 176.600 -0.148 0.000 1.049 49 K CA 1.087 57.263 56.287 -0.184 0.000 0.931 49 K CB -0.337 32.057 32.500 -0.176 0.000 0.714 49 K HN 0.448 nan 8.250 nan 0.000 0.440 50 A N 1.378 124.094 122.820 -0.174 0.000 1.908 50 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 50 A C 2.140 179.626 177.584 -0.163 0.000 1.181 50 A CA 1.420 53.348 52.037 -0.182 0.000 0.627 50 A CB -0.380 18.463 19.000 -0.263 0.000 0.818 50 A HN 0.158 nan 8.150 nan 0.000 0.445 51 M N -1.039 118.462 119.600 -0.164 0.000 2.080 51 M HA -0.138 4.341 4.480 -0.000 0.000 0.260 51 M C 2.133 178.389 176.300 -0.074 0.000 1.068 51 M CA 1.460 56.690 55.300 -0.117 0.000 1.109 51 M CB -1.031 31.508 32.600 -0.103 0.000 1.342 51 M HN 0.369 nan 8.290 nan 0.000 0.405 52 I N 1.192 121.716 120.570 -0.077 0.000 2.208 52 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 52 I C 2.056 178.147 176.117 -0.043 0.000 1.097 52 I CA 1.407 62.674 61.300 -0.055 0.000 1.363 52 I CB -0.861 37.101 38.000 -0.064 0.000 1.051 52 I HN 0.319 nan 8.210 nan 0.000 0.413 53 N N 0.069 118.735 118.700 -0.056 0.000 2.171 53 N HA -0.074 4.665 4.740 -0.000 0.000 0.184 53 N C 2.027 177.521 175.510 -0.027 0.000 1.021 53 N CA 1.072 54.096 53.050 -0.042 0.000 0.854 53 N CB -0.503 37.952 38.487 -0.053 0.000 0.994 53 N HN 0.292 nan 8.380 nan 0.000 0.426 54 L N 1.113 122.311 121.223 -0.042 0.000 2.042 54 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 54 L C 2.378 179.262 176.870 0.024 0.000 1.076 54 L CA 1.169 55.998 54.840 -0.018 0.000 0.749 54 L CB -0.199 41.827 42.059 -0.055 0.000 0.893 54 L HN 0.151 nan 8.230 nan 0.000 0.432 55 R N -0.462 120.049 120.500 0.017 0.000 2.170 55 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 55 R C 2.043 178.363 176.300 0.034 0.000 1.145 55 R CA 1.064 57.187 56.100 0.037 0.000 0.984 55 R CB -0.217 30.098 30.300 0.026 0.000 0.869 55 R HN 0.425 nan 8.270 nan 0.000 0.455 56 E N 1.098 121.310 120.200 0.020 0.000 2.107 56 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 56 E C 0.564 177.180 176.600 0.026 0.000 0.982 56 E CA 0.575 56.985 56.400 0.017 0.000 0.809 56 E CB -0.095 29.609 29.700 0.006 0.000 0.756 56 E HN 0.565 nan 8.360 nan 0.000 0.459 57 E N 1.149 121.374 120.200 0.041 0.000 2.390 57 E HA 0.164 4.513 4.350 -0.000 0.000 0.261 57 E C -0.395 176.235 176.600 0.050 0.000 1.076 57 E CA -0.276 56.155 56.400 0.052 0.000 0.905 57 E CB 0.716 30.469 29.700 0.087 0.000 0.984 57 E HN -0.304 nan 8.360 nan 0.000 0.427 58 S N 1.920 117.634 115.700 0.024 0.000 2.566 58 S HA 0.067 4.537 4.470 -0.000 0.000 0.280 58 S C 0.424 175.012 174.600 -0.019 0.000 1.343 58 S CA -0.478 57.719 58.200 -0.005 0.000 1.036 58 S CB 0.163 63.344 63.200 -0.031 0.000 0.866 58 S HN 0.365 nan 8.310 nan 0.000 0.526 59 L N 3.636 124.831 121.223 -0.048 0.000 2.417 59 L HA 0.359 4.699 4.340 -0.000 0.000 0.268 59 L C -1.580 175.124 176.870 -0.278 0.000 1.158 59 L CA -1.632 53.132 54.840 -0.126 0.000 0.819 59 L CB -0.186 41.856 42.059 -0.027 0.000 1.112 59 L HN 0.456 nan 8.230 nan 0.000 0.458 60 P HA 0.138 nan 4.420 nan 0.000 0.278 60 P C -0.067 176.940 177.300 -0.488 0.000 1.266 60 P CA -0.630 62.114 63.100 -0.594 0.000 0.807 60 P CB 0.785 31.893 31.700 -0.986 0.000 1.094 61 E N 0.038 119.997 120.200 -0.402 0.000 2.107 61 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 61 E C -0.298 175.944 176.600 -0.598 0.000 0.982 61 E CA 1.150 57.264 56.400 -0.476 0.000 0.809 61 E CB -0.402 28.982 29.700 -0.528 0.000 0.756 61 E HN 0.450 nan 8.360 nan 0.000 0.459 62 Y N -0.596 119.565 120.300 -0.231 0.000 2.485 62 Y HA 0.426 4.976 4.550 -0.000 0.000 0.345 62 Y C -0.751 174.950 175.900 -0.333 0.000 0.998 62 Y CA -1.348 56.669 58.100 -0.137 0.000 1.059 62 Y CB 1.423 39.847 38.460 -0.059 0.000 1.234 62 Y HN -0.152 nan 8.280 nan 0.000 0.461 63 F N 3.485 123.486 119.950 0.085 0.000 2.308 63 F HA 0.361 4.888 4.527 -0.000 0.000 0.370 63 F C -0.483 175.492 175.800 0.292 0.000 1.100 63 F CA -0.598 57.441 58.000 0.066 0.000 1.108 63 F CB 0.669 39.634 39.000 -0.058 0.000 1.293 63 F HN 0.539 nan 8.300 nan 0.000 0.478 64 D N -1.160 119.524 120.400 0.474 0.000 2.664 64 D HA 0.180 4.820 4.640 -0.000 0.000 0.292 64 D C 0.836 177.363 176.300 0.378 0.000 1.214 64 D CA -0.505 53.713 54.000 0.363 0.000 0.932 64 D CB 0.386 41.300 40.800 0.190 0.000 1.420 64 D HN 0.249 nan 8.370 nan 0.000 0.471 65 T N -3.012 111.663 114.554 0.203 0.000 2.881 65 T HA -0.075 4.275 4.350 -0.000 0.000 0.270 65 T C 1.920 176.731 174.700 0.185 0.000 1.068 65 T CA 1.538 63.722 62.100 0.140 0.000 1.131 65 T CB -0.718 68.177 68.868 0.045 0.000 0.871 65 T HN 0.577 nan 8.240 nan 0.000 0.479 66 A N 0.753 123.682 122.820 0.181 0.000 1.892 66 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 66 A C 2.186 179.933 177.584 0.272 0.000 1.188 66 A CA 1.815 53.957 52.037 0.175 0.000 0.631 66 A CB -1.290 17.787 19.000 0.127 0.000 0.822 66 A HN 0.636 nan 8.150 nan 0.000 0.447 67 Y N -0.199 120.222 120.300 0.202 0.000 2.263 67 Y HA -0.023 4.527 4.550 -0.000 0.000 0.292 67 Y C 2.007 178.149 175.900 0.402 0.000 1.130 67 Y CA 1.150 59.392 58.100 0.237 0.000 1.179 67 Y CB -0.289 38.236 38.460 0.109 0.000 0.998 67 Y HN 0.245 nan 8.280 nan 0.000 0.532 68 L N -1.022 120.469 121.223 0.446 0.000 2.042 68 L HA -0.328 4.012 4.340 -0.000 0.000 0.210 68 L C 2.288 179.341 176.870 0.306 0.000 1.076 68 L CA 2.030 57.059 54.840 0.316 0.000 0.749 68 L CB -0.682 41.450 42.059 0.122 0.000 0.893 68 L HN 0.403 nan 8.230 nan 0.000 0.432 69 C N -1.366 118.133 119.300 0.331 0.000 2.446 69 C HA -0.177 4.283 4.460 -0.000 0.000 0.277 69 C C 2.606 177.703 174.990 0.179 0.000 1.275 69 C CA 0.861 60.076 59.018 0.329 0.000 1.727 69 C CB -1.215 26.666 27.740 0.236 0.000 2.010 69 C HN 0.663 nan 8.230 nan 0.000 0.486 70 H N 1.042 120.146 119.070 0.056 0.000 2.319 70 H HA -0.125 4.431 4.556 -0.000 0.000 0.297 70 H C 1.900 177.188 175.328 -0.066 0.000 1.097 70 H CA 2.045 58.091 56.048 -0.003 0.000 1.285 70 H CB -0.384 29.382 29.762 0.008 0.000 1.368 70 H HN 0.442 nan 8.280 nan 0.000 0.495 71 I N -0.209 120.247 120.570 -0.190 0.000 2.163 71 I HA -0.362 3.808 4.170 -0.000 0.000 0.243 71 I C 2.643 178.642 176.117 -0.198 0.000 1.085 71 I CA 1.787 62.940 61.300 -0.246 0.000 1.347 71 I CB -0.571 37.328 38.000 -0.168 0.000 1.044 71 I HN 0.483 nan 8.210 nan 0.000 0.408 72 H N 0.820 119.749 119.070 -0.235 0.000 2.321 72 H HA -0.207 4.349 4.556 -0.000 0.000 0.300 72 H C 2.218 177.484 175.328 -0.104 0.000 1.087 72 H CA 1.812 57.699 56.048 -0.270 0.000 1.319 72 H CB -0.040 29.219 29.762 -0.837 0.000 1.379 72 H HN 0.338 nan 8.280 nan 0.000 0.501 73 Q N 0.440 120.264 119.800 0.040 0.000 2.096 73 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 73 Q C 2.091 178.028 176.000 -0.105 0.000 0.982 73 Q CA 1.364 57.179 55.803 0.020 0.000 0.850 73 Q CB 0.071 28.812 28.738 0.005 0.000 0.901 73 Q HN 0.544 nan 8.270 nan 0.000 0.422 74 Q N -0.018 119.631 119.800 -0.253 0.000 2.172 74 Q HA -0.017 4.323 4.340 -0.000 0.000 0.200 74 Q C 2.305 178.134 176.000 -0.285 0.000 0.964 74 Q CA 0.673 56.308 55.803 -0.280 0.000 0.855 74 Q CB -0.069 28.433 28.738 -0.393 0.000 0.918 74 Q HN 0.418 nan 8.270 nan 0.000 0.444 75 L N -1.216 119.780 121.223 -0.379 0.000 2.156 75 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 75 L C 0.963 177.347 176.870 -0.809 0.000 1.095 75 L CA 0.860 55.319 54.840 -0.635 0.000 0.770 75 L CB -0.033 41.508 42.059 -0.863 0.000 0.914 75 L HN 0.094 nan 8.230 nan 0.000 0.439 76 F N -0.871 118.905 119.950 -0.290 0.000 2.735 76 F HA 0.116 4.643 4.527 -0.000 0.000 0.308 76 F C 1.772 177.438 175.800 -0.224 0.000 1.112 76 F CA -0.521 57.313 58.000 -0.278 0.000 1.235 76 F CB -0.069 38.763 39.000 -0.281 0.000 1.027 76 F HN -0.070 nan 8.300 nan 0.000 0.528 77 K N -0.442 119.923 120.400 -0.059 0.000 2.103 77 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 77 K C 0.997 177.549 176.600 -0.080 0.000 1.048 77 K CA 1.807 58.066 56.287 -0.046 0.000 0.930 77 K CB -0.231 32.242 32.500 -0.046 0.000 0.716 77 K HN 0.050 nan 8.250 nan 0.000 0.444 78 N N -0.060 118.576 118.700 -0.106 0.000 2.398 78 N HA 0.015 4.755 4.740 -0.000 0.000 0.188 78 N C 0.591 175.893 175.510 -0.345 0.000 1.122 78 N CA 0.892 53.862 53.050 -0.134 0.000 0.866 78 N CB 0.658 39.130 38.487 -0.025 0.000 0.970 78 N HN 0.336 nan 8.380 nan 0.000 0.462 79 T N -0.941 113.396 114.554 -0.362 0.000 3.114 79 T HA 0.285 4.635 4.350 -0.000 0.000 0.240 79 T C 0.252 174.547 174.700 -0.676 0.000 0.983 79 T CA 0.228 61.952 62.100 -0.626 0.000 1.151 79 T CB 0.345 68.919 68.868 -0.490 0.000 0.974 79 T HN -0.045 nan 8.240 nan 0.000 0.442 80 F N 1.600 121.367 119.950 -0.305 0.000 2.469 80 F HA 0.428 4.955 4.527 -0.000 0.000 0.332 80 F C 1.317 176.832 175.800 -0.476 0.000 1.103 80 F CA -1.004 56.631 58.000 -0.608 0.000 0.979 80 F CB 1.857 40.010 39.000 -1.412 0.000 1.137 80 F HN -0.022 nan 8.300 nan 0.000 0.463 81 E N 2.610 122.725 120.200 -0.141 0.000 2.110 81 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 81 E C 1.141 177.683 176.600 -0.097 0.000 0.988 81 E CA 1.304 57.724 56.400 0.032 0.000 0.804 81 E CB -0.010 29.878 29.700 0.313 0.000 0.745 81 E HN 0.715 nan 8.360 nan 0.000 0.458 82 W N -0.153 120.849 121.300 -0.497 0.000 3.391 82 W HA 0.569 5.229 4.660 -0.000 0.000 0.372 82 W C 1.196 177.696 176.519 -0.032 0.000 1.171 82 W CA 0.074 56.888 57.345 -0.886 0.000 1.862 82 W CB -0.454 28.024 29.460 -1.636 0.000 1.048 82 W HN -0.085 nan 8.180 nan 0.000 0.726 83 A N 2.758 125.605 122.820 0.045 0.000 1.881 83 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 83 A C 2.314 180.139 177.584 0.403 0.000 1.215 83 A CA 2.966 55.127 52.037 0.207 0.000 0.648 83 A CB -1.542 17.549 19.000 0.152 0.000 0.832 83 A HN 0.440 nan 8.150 nan 0.000 0.455 84 G N -2.738 106.222 108.800 0.267 0.000 2.598 84 G HA2 0.189 4.149 3.960 -0.000 0.000 0.215 84 G HA3 0.189 4.149 3.960 -0.000 0.000 0.215 84 G C 0.410 175.345 174.900 0.058 0.000 1.131 84 G CA 0.280 45.432 45.100 0.088 0.000 0.785 84 G HN 0.498 nan 8.290 nan 0.000 0.539 85 Y N -0.357 120.061 120.300 0.196 0.000 2.335 85 Y HA 0.508 5.058 4.550 -0.000 0.000 0.323 85 Y C 0.730 176.642 175.900 0.020 0.000 1.224 85 Y CA -1.020 57.141 58.100 0.102 0.000 1.241 85 Y CB 1.225 39.727 38.460 0.071 0.000 1.235 85 Y HN -0.187 nan 8.280 nan 0.000 0.492 86 L N 3.213 124.424 121.223 -0.019 0.000 2.395 86 L HA 0.334 4.674 4.340 -0.000 0.000 0.269 86 L C 1.542 178.284 176.870 -0.214 0.000 1.133 86 L CA -0.538 54.156 54.840 -0.242 0.000 0.812 86 L CB 1.003 42.910 42.059 -0.252 0.000 1.125 86 L HN 0.736 nan 8.230 nan 0.000 0.452 87 R N 1.584 121.955 120.500 -0.215 0.000 2.328 87 R HA -0.116 4.223 4.340 -0.000 0.000 0.207 87 R C 1.420 177.677 176.300 -0.073 0.000 1.056 87 R CA 1.130 57.111 56.100 -0.200 0.000 1.016 87 R CB -0.370 29.770 30.300 -0.267 0.000 0.872 87 R HN 0.822 nan 8.270 nan 0.000 0.471 88 H N -0.015 118.995 119.070 -0.099 0.000 2.547 88 H HA 0.177 4.733 4.556 -0.000 0.000 0.272 88 H C 0.336 175.643 175.328 -0.034 0.000 0.971 88 H CA -0.413 55.598 56.048 -0.062 0.000 1.245 88 H CB 0.118 29.840 29.762 -0.066 0.000 1.440 88 H HN 0.040 nan 8.280 nan 0.000 0.540 89 I N 4.703 124.972 120.570 -0.502 0.000 2.436 89 I HA 0.151 4.321 4.170 -0.000 0.000 0.289 89 I C -2.192 173.849 176.117 -0.127 0.000 1.083 89 I CA -2.437 58.696 61.300 -0.279 0.000 1.372 89 I CB 0.532 38.404 38.000 -0.213 0.000 1.408 89 I HN -0.002 nan 8.210 nan 0.000 0.516 90 P HA 0.103 nan 4.420 nan 0.000 0.268 90 P C -0.792 176.426 177.300 -0.138 0.000 1.204 90 P CA 0.097 63.129 63.100 -0.114 0.000 0.768 90 P CB 0.313 31.949 31.700 -0.107 0.000 0.842 91 F N 2.388 122.116 119.950 -0.372 0.000 2.493 91 F HA 0.390 4.917 4.527 -0.000 0.000 0.329 91 F C -0.432 175.074 175.800 -0.490 0.000 1.126 91 F CA -0.303 57.404 58.000 -0.490 0.000 0.937 91 F CB 1.356 40.001 39.000 -0.593 0.000 1.146 91 F HN 0.069 nan 8.300 nan 0.000 0.442 92 T N 7.098 121.035 114.554 -1.029 0.000 2.733 92 T HA 0.348 4.698 4.350 -0.000 0.000 0.294 92 T C -0.267 173.929 174.700 -0.839 0.000 0.956 92 T CA -0.103 61.578 62.100 -0.699 0.000 0.987 92 T CB -0.044 68.546 68.868 -0.464 0.000 0.920 92 T HN 0.296 nan 8.240 nan 0.000 0.470 93 F N 1.262 121.040 119.950 -0.287 0.000 2.485 93 F HA 0.352 4.879 4.527 -0.000 0.000 0.327 93 F C 1.783 177.518 175.800 -0.109 0.000 1.203 93 F CA -0.643 57.322 58.000 -0.058 0.000 1.295 93 F CB 0.395 39.418 39.000 0.038 0.000 1.191 93 F HN 0.641 nan 8.300 nan 0.000 0.588 94 A N 0.759 123.687 122.820 0.181 0.000 2.070 94 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 94 A C 1.716 179.340 177.584 0.065 0.000 1.159 94 A CA 1.565 53.648 52.037 0.078 0.000 0.656 94 A CB -1.018 18.037 19.000 0.091 0.000 0.800 94 A HN 0.820 nan 8.150 nan 0.000 0.453 95 D N -2.273 118.185 120.400 0.097 0.000 2.371 95 D HA 0.232 4.872 4.640 -0.000 0.000 0.221 95 D C 1.245 177.545 176.300 0.001 0.000 0.986 95 D CA 1.285 55.309 54.000 0.040 0.000 0.899 95 D CB -0.372 40.438 40.800 0.016 0.000 0.902 95 D HN 0.717 nan 8.370 nan 0.000 0.530 96 G N -0.455 108.340 108.800 -0.007 0.000 2.284 96 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 96 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 96 G C 0.573 175.406 174.900 -0.113 0.000 1.009 96 G CA 0.268 45.332 45.100 -0.060 0.000 0.625 96 G HN 0.816 nan 8.290 nan 0.000 0.501 97 T N -0.105 114.367 114.554 -0.138 0.000 2.868 97 T HA 0.568 4.918 4.350 -0.000 0.000 0.292 97 T C 0.298 174.879 174.700 -0.199 0.000 1.028 97 T CA 0.988 62.888 62.100 -0.333 0.000 1.059 97 T CB 1.855 70.374 68.868 -0.582 0.000 0.991 97 T HN 1.586 nan 8.240 nan 0.000 0.531 98 T N -1.410 112.960 114.554 -0.306 0.000 2.893 98 T HA 0.729 5.079 4.350 -0.000 0.000 0.291 98 T C -0.792 173.816 174.700 -0.155 0.000 1.028 98 T CA -0.607 61.378 62.100 -0.192 0.000 0.995 98 T CB 1.470 70.205 68.868 -0.222 0.000 1.051 98 T HN 1.254 nan 8.240 nan 0.000 0.470 99 A N 1.591 124.280 122.820 -0.218 0.000 2.498 99 A HA 1.053 5.373 4.320 -0.000 0.000 0.298 99 A C -0.594 176.725 177.584 -0.442 0.000 1.075 99 A CA -0.605 51.183 52.037 -0.415 0.000 0.714 99 A CB 1.520 20.005 19.000 -0.858 0.000 1.299 99 A HN 2.010 nan 8.150 nan 0.000 0.407 100 A N 0.654 123.314 122.820 -0.268 0.000 2.582 100 A HA 0.678 4.998 4.320 -0.000 0.000 0.297 100 A C -1.092 176.555 177.584 0.104 0.000 1.059 100 A CA -0.032 51.984 52.037 -0.035 0.000 0.705 100 A CB 0.981 19.948 19.000 -0.054 0.000 1.279 100 A HN 1.494 nan 8.150 nan 0.000 0.404 101 M N 4.354 124.029 119.600 0.125 0.000 2.389 101 M HA 0.332 4.812 4.480 -0.000 0.000 0.206 101 M C -2.005 174.298 176.300 0.006 0.000 0.976 101 M CA -1.886 53.445 55.300 0.052 0.000 0.648 101 M CB 1.397 33.989 32.600 -0.013 0.000 1.474 101 M HN 0.497 nan 8.290 nan 0.000 0.398 102 P HA -0.154 nan 4.420 nan 0.000 0.215 102 P C -0.162 177.138 177.300 -0.000 0.000 1.153 102 P CA 1.293 64.408 63.100 0.025 0.000 0.853 102 P CB 0.128 31.843 31.700 0.026 0.000 0.788 103 E N -1.230 118.970 120.200 -0.001 0.000 2.133 103 E HA 0.252 4.602 4.350 -0.000 0.000 0.274 103 E C 0.749 177.346 176.600 -0.005 0.000 0.930 103 E CA -0.432 55.968 56.400 -0.001 0.000 0.770 103 E CB 0.991 30.691 29.700 -0.002 0.000 1.104 103 E HN -0.222 nan 8.360 nan 0.000 0.403 104 M N 3.296 122.899 119.600 0.005 0.000 2.236 104 M HA 0.052 4.531 4.480 -0.000 0.000 0.266 104 M C 0.049 176.354 176.300 0.008 0.000 1.070 104 M CA 1.040 56.337 55.300 -0.005 0.000 1.137 104 M CB 0.398 32.997 32.600 -0.002 0.000 1.378 104 M HN 0.431 nan 8.290 nan 0.000 0.426 105 K N 1.672 122.079 120.400 0.012 0.000 3.290 105 K HA -0.104 4.216 4.320 -0.000 0.000 0.269 105 K C -1.269 175.296 176.600 -0.057 0.000 1.170 105 K CA 0.244 56.516 56.287 -0.025 0.000 0.808 105 K CB -1.305 31.176 32.500 -0.031 0.000 1.304 105 K HN 0.400 nan 8.250 nan 0.000 0.481 106 R N 1.368 121.798 120.500 -0.116 0.000 2.891 106 R HA 0.031 4.371 4.340 -0.000 0.000 0.248 106 R C 0.147 176.237 176.300 -0.350 0.000 1.439 106 R CA -0.021 55.940 56.100 -0.230 0.000 1.288 106 R CB 0.373 30.480 30.300 -0.321 0.000 1.212 106 R HN 0.358 nan 8.270 nan 0.000 0.605 107 T N 1.232 115.570 114.554 -0.361 0.000 2.076 107 T HA -0.246 4.104 4.350 -0.000 0.000 0.264 107 T C 1.760 176.089 174.700 -0.618 0.000 1.051 107 T CA 1.175 62.996 62.100 -0.465 0.000 2.020 107 T CB -0.146 68.380 68.868 -0.569 0.000 1.024 107 T HN 0.891 nan 8.240 nan 0.000 0.392 108 G N 6.461 115.070 108.800 -0.318 0.000 3.336 108 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.378 108 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.378 108 G C 1.369 176.193 174.900 -0.126 0.000 2.092 108 G CA 1.750 46.748 45.100 -0.169 0.000 2.370 108 G HN 1.067 nan 8.290 nan 0.000 0.944 109 W N 0.244 121.520 121.300 -0.040 0.000 2.737 109 W HA 0.475 5.135 4.660 -0.000 0.000 0.262 109 W C 1.203 177.689 176.519 -0.055 0.000 1.282 109 W CA 0.302 57.623 57.345 -0.040 0.000 1.386 109 W CB -0.297 29.145 29.460 -0.029 0.000 1.099 109 W HN 0.274 nan 8.180 nan 0.000 0.621 110 K N 2.019 122.307 120.400 -0.187 0.000 2.123 110 K HA 0.150 4.470 4.320 -0.000 0.000 0.248 110 K C 0.294 176.749 176.600 -0.242 0.000 0.969 110 K CA -0.743 55.446 56.287 -0.165 0.000 0.882 110 K CB 0.821 33.152 32.500 -0.283 0.000 1.080 110 K HN -0.314 nan 8.250 nan 0.000 0.441 111 N N 0.936 119.493 118.700 -0.239 0.000 2.353 111 N HA -0.031 4.709 4.740 -0.000 0.000 0.248 111 N C -0.905 174.360 175.510 -0.409 0.000 1.240 111 N CA 0.244 53.123 53.050 -0.284 0.000 0.862 111 N CB 0.652 38.958 38.487 -0.302 0.000 1.086 111 N HN 0.562 nan 8.380 nan 0.000 0.453 112 A N 3.030 125.675 122.820 -0.293 0.000 2.444 112 A HA 0.396 4.716 4.320 -0.000 0.000 0.332 112 A C -0.001 177.478 177.584 -0.176 0.000 1.430 112 A CA -0.678 51.211 52.037 -0.247 0.000 0.975 112 A CB -0.675 18.247 19.000 -0.131 0.000 1.147 112 A HN 0.577 nan 8.150 nan 0.000 0.524 113 F N 0.903 120.790 119.950 -0.104 0.000 1.946 113 F HA -0.115 4.412 4.527 -0.000 0.000 0.163 113 F C 1.600 177.357 175.800 -0.071 0.000 0.539 113 F CA 1.129 59.074 58.000 -0.092 0.000 0.739 113 F CB 0.562 39.489 39.000 -0.122 0.000 0.784 113 F HN 0.751 nan 8.300 nan 0.000 0.661 114 A N 2.027 124.953 122.820 0.178 0.000 2.498 114 A HA 0.408 4.728 4.320 -0.000 0.000 0.239 114 A C -0.570 177.023 177.584 0.015 0.000 1.068 114 A CA -0.275 51.790 52.037 0.047 0.000 0.766 114 A CB -0.168 18.833 19.000 0.001 0.000 1.003 114 A HN 0.477 nan 8.150 nan 0.000 0.497 115 I N 2.667 123.225 120.570 -0.019 0.000 2.330 115 I HA 0.510 4.680 4.170 -0.000 0.000 0.289 115 I C 1.261 177.335 176.117 -0.071 0.000 1.001 115 I CA 1.108 62.389 61.300 -0.030 0.000 1.193 115 I CB 0.861 38.848 38.000 -0.021 0.000 1.345 115 I HN 1.119 nan 8.210 nan 0.000 0.461 116 G N 5.009 113.757 108.800 -0.087 0.000 2.698 116 G HA2 -0.379 3.580 3.960 -0.000 0.000 0.337 116 G HA3 -0.379 3.580 3.960 -0.000 0.000 0.337 116 G C 1.045 175.778 174.900 -0.277 0.000 1.196 116 G CA 0.762 45.783 45.100 -0.130 0.000 0.965 116 G HN 0.529 nan 8.290 nan 0.000 0.550 117 D N 1.289 121.583 120.400 -0.176 0.000 2.149 117 D HA -0.049 4.591 4.640 -0.000 0.000 0.198 117 D C 2.319 178.511 176.300 -0.180 0.000 0.990 117 D CA 1.543 55.439 54.000 -0.175 0.000 0.839 117 D CB -0.371 40.376 40.800 -0.089 0.000 0.948 117 D HN 0.768 nan 8.370 nan 0.000 0.460 118 E N 0.307 120.423 120.200 -0.139 0.000 2.209 118 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 118 E C 2.283 178.804 176.600 -0.131 0.000 0.993 118 E CA 0.351 56.688 56.400 -0.105 0.000 0.819 118 E CB -0.035 29.624 29.700 -0.069 0.000 0.745 118 E HN 0.379 nan 8.360 nan 0.000 0.477 119 I N 0.680 121.124 120.570 -0.211 0.000 2.226 119 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 119 I C 2.710 178.708 176.117 -0.199 0.000 1.100 119 I CA 1.254 62.420 61.300 -0.223 0.000 1.374 119 I CB -0.174 37.629 38.000 -0.329 0.000 1.057 119 I HN 0.126 nan 8.210 nan 0.000 0.413 120 Q N 0.988 120.644 119.800 -0.240 0.000 2.096 120 Q HA -0.190 4.149 4.340 -0.000 0.000 0.197 120 Q C 2.042 177.994 176.000 -0.080 0.000 0.964 120 Q CA 1.299 57.025 55.803 -0.128 0.000 0.838 120 Q CB 0.116 28.791 28.738 -0.105 0.000 0.906 120 Q HN 0.426 nan 8.270 nan 0.000 0.444 121 E N -0.580 119.570 120.200 -0.084 0.000 2.097 121 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 121 E C 1.818 178.394 176.600 -0.041 0.000 1.000 121 E CA 1.046 57.415 56.400 -0.053 0.000 0.804 121 E CB -0.245 29.424 29.700 -0.052 0.000 0.740 121 E HN 0.570 nan 8.360 nan 0.000 0.454 122 G N 0.824 109.593 108.800 -0.051 0.000 2.394 122 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.215 122 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.215 122 G C 1.548 176.431 174.900 -0.030 0.000 1.165 122 G CA 0.229 45.308 45.100 -0.035 0.000 0.784 122 G HN 0.082 nan 8.290 nan 0.000 0.535 123 L N -0.134 121.061 121.223 -0.047 0.000 2.141 123 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 123 L C 3.106 179.971 176.870 -0.009 0.000 1.094 123 L CA 0.864 55.681 54.840 -0.038 0.000 0.763 123 L CB -0.308 41.715 42.059 -0.059 0.000 0.908 123 L HN 0.275 nan 8.230 nan 0.000 0.437 124 Q N -0.287 119.506 119.800 -0.011 0.000 2.020 124 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 124 Q C 2.354 178.361 176.000 0.012 0.000 0.982 124 Q CA 1.553 57.356 55.803 0.000 0.000 0.838 124 Q CB -0.084 28.649 28.738 -0.007 0.000 0.899 124 Q HN 0.371 nan 8.270 nan 0.000 0.423 125 R N 0.215 120.720 120.500 0.008 0.000 2.120 125 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 125 R C 2.227 178.550 176.300 0.038 0.000 1.123 125 R CA 0.928 57.040 56.100 0.019 0.000 0.975 125 R CB -0.209 30.098 30.300 0.013 0.000 0.866 125 R HN 0.227 nan 8.270 nan 0.000 0.446 126 L N 0.302 121.548 121.223 0.037 0.000 2.017 126 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 126 L C 1.635 178.561 176.870 0.093 0.000 1.073 126 L CA 1.282 56.159 54.840 0.062 0.000 0.745 126 L CB -0.380 41.700 42.059 0.035 0.000 0.894 126 L HN 0.146 nan 8.230 nan 0.000 0.432 127 D N -0.826 119.622 120.400 0.081 0.000 2.117 127 D HA -0.193 4.447 4.640 -0.000 0.000 0.198 127 D C 2.072 178.422 176.300 0.083 0.000 0.982 127 D CA 0.841 54.901 54.000 0.100 0.000 0.828 127 D CB -0.162 40.678 40.800 0.067 0.000 0.967 127 D HN 0.176 nan 8.370 nan 0.000 0.464 128 Q N 0.592 120.425 119.800 0.056 0.000 2.029 128 Q HA -0.189 4.151 4.340 -0.000 0.000 0.209 128 Q C 2.084 178.121 176.000 0.062 0.000 0.999 128 Q CA 3.175 59.006 55.803 0.047 0.000 0.857 128 Q CB -0.843 27.915 28.738 0.033 0.000 0.926 128 Q HN 0.405 nan 8.270 nan 0.000 0.415 129 T N -1.562 113.033 114.554 0.068 0.000 2.821 129 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 129 T C 1.951 176.707 174.700 0.094 0.000 1.046 129 T CA 1.227 63.370 62.100 0.072 0.000 1.139 129 T CB -0.443 68.466 68.868 0.068 0.000 0.871 129 T HN 0.280 nan 8.240 nan 0.000 0.454 130 L N 0.961 122.257 121.223 0.121 0.000 2.017 130 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 130 L C 3.356 180.319 176.870 0.155 0.000 1.073 130 L CA 1.408 56.340 54.840 0.153 0.000 0.745 130 L CB -0.795 41.393 42.059 0.216 0.000 0.894 130 L HN 0.405 nan 8.230 nan 0.000 0.432 131 A N -0.272 122.636 122.820 0.147 0.000 1.902 131 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 131 A C 2.110 179.764 177.584 0.117 0.000 1.181 131 A CA 1.753 53.878 52.037 0.147 0.000 0.623 131 A CB -0.469 18.590 19.000 0.099 0.000 0.818 131 A HN 0.465 nan 8.150 nan 0.000 0.443 132 E N -0.395 119.859 120.200 0.090 0.000 2.150 132 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 132 E C 0.973 177.618 176.600 0.076 0.000 0.985 132 E CA 1.064 57.508 56.400 0.073 0.000 0.814 132 E CB -0.043 29.692 29.700 0.058 0.000 0.752 132 E HN 0.541 nan 8.360 nan 0.000 0.466 133 K N 0.725 121.177 120.400 0.087 0.000 2.498 133 K HA 0.110 4.430 4.320 -0.000 0.000 0.207 133 K C -0.445 176.214 176.600 0.098 0.000 1.033 133 K CA -0.173 56.165 56.287 0.085 0.000 1.138 133 K CB 0.478 33.026 32.500 0.081 0.000 0.860 133 K HN -0.017 nan 8.250 nan 0.000 0.490 134 N N 2.552 121.316 118.700 0.106 0.000 2.714 134 N HA -0.209 4.531 4.740 -0.000 0.000 0.252 134 N C -0.920 174.658 175.510 0.114 0.000 1.014 134 N CA 0.868 53.982 53.050 0.107 0.000 0.735 134 N CB -1.674 36.861 38.487 0.080 0.000 0.924 134 N HN 0.392 nan 8.380 nan 0.000 0.540 135 N N -0.765 118.015 118.700 0.134 0.000 2.708 135 N HA -0.245 4.495 4.740 -0.000 0.000 0.249 135 N C 0.104 175.670 175.510 0.094 0.000 1.097 135 N CA 1.183 54.291 53.050 0.095 0.000 0.710 135 N CB -1.429 37.134 38.487 0.126 0.000 1.032 135 N HN 0.719 nan 8.380 nan 0.000 0.551 136 L N -2.440 118.867 121.223 0.140 0.000 3.843 136 L HA -0.375 3.965 4.340 -0.000 0.000 0.411 136 L C 1.701 178.733 176.870 0.270 0.000 1.205 136 L CA 0.965 55.938 54.840 0.223 0.000 0.945 136 L CB -1.868 40.362 42.059 0.286 0.000 1.929 136 L HN 0.425 nan 8.230 nan 0.000 0.934 137 Q N 0.965 120.857 119.800 0.155 0.000 1.922 137 Q HA -0.031 4.309 4.340 -0.000 0.000 0.201 137 Q C 1.713 177.774 176.000 0.103 0.000 0.979 137 Q CA 1.489 57.352 55.803 0.101 0.000 0.841 137 Q CB -0.108 28.661 28.738 0.052 0.000 0.903 137 Q HN 0.636 nan 8.270 nan 0.000 0.431 138 G N 0.828 109.679 108.800 0.085 0.000 3.180 138 G HA2 0.337 4.297 3.960 -0.000 0.000 0.252 138 G HA3 0.337 4.297 3.960 -0.000 0.000 0.252 138 G C -0.811 174.152 174.900 0.106 0.000 0.871 138 G CA 0.098 45.241 45.100 0.071 0.000 1.979 138 G HN -0.088 nan 8.290 nan 0.000 0.624 139 L N 0.197 121.524 121.223 0.173 0.000 2.371 139 L HA 0.524 4.864 4.340 -0.000 0.000 0.262 139 L C 0.679 177.710 176.870 0.269 0.000 1.006 139 L CA -0.756 54.204 54.840 0.201 0.000 0.818 139 L CB 2.081 44.286 42.059 0.243 0.000 1.354 139 L HN 0.201 nan 8.230 nan 0.000 0.415 140 T N -2.581 112.075 114.554 0.169 0.000 2.828 140 T HA 0.337 4.687 4.350 -0.000 0.000 0.290 140 T C 1.238 175.943 174.700 0.009 0.000 1.019 140 T CA -0.504 61.685 62.100 0.148 0.000 1.031 140 T CB 0.855 69.766 68.868 0.073 0.000 1.001 140 T HN 0.502 nan 8.240 nan 0.000 0.531 141 R N 0.648 121.093 120.500 -0.092 0.000 2.094 141 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 141 R C 2.513 178.789 176.300 -0.040 0.000 1.137 141 R CA 2.221 58.167 56.100 -0.256 0.000 0.943 141 R CB -0.449 29.799 30.300 -0.088 0.000 0.850 141 R HN 0.803 nan 8.270 nan 0.000 0.433 142 E N 0.066 120.263 120.200 -0.005 0.000 2.049 142 E HA -0.255 4.095 4.350 -0.000 0.000 0.198 142 E C 1.984 178.591 176.600 0.011 0.000 1.007 142 E CA 1.460 57.864 56.400 0.006 0.000 0.809 142 E CB -0.078 29.619 29.700 -0.004 0.000 0.749 142 E HN 0.233 nan 8.360 nan 0.000 0.450 143 E N 0.574 120.789 120.200 0.025 0.000 2.051 143 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 143 E C 1.704 178.336 176.600 0.053 0.000 0.991 143 E CA 1.110 57.532 56.400 0.037 0.000 0.799 143 E CB -0.347 29.387 29.700 0.058 0.000 0.748 143 E HN 0.258 nan 8.360 nan 0.000 0.449 144 F N 1.169 121.072 119.950 -0.078 0.000 2.051 144 F HA -0.196 4.331 4.527 -0.000 0.000 0.296 144 F C 1.897 177.691 175.800 -0.011 0.000 1.122 144 F CA 1.951 59.912 58.000 -0.064 0.000 1.201 144 F CB -0.579 38.279 39.000 -0.236 0.000 0.978 144 F HN 0.036 nan 8.300 nan 0.000 0.472 145 N N 0.174 118.897 118.700 0.037 0.000 2.094 145 N HA -0.225 4.515 4.740 -0.000 0.000 0.191 145 N C 2.182 177.565 175.510 -0.211 0.000 1.023 145 N CA 1.524 54.562 53.050 -0.019 0.000 0.857 145 N CB -0.983 37.592 38.487 0.146 0.000 1.013 145 N HN 0.375 nan 8.380 nan 0.000 0.426 146 S N 0.660 116.278 115.700 -0.138 0.000 2.359 146 S HA -0.120 4.350 4.470 -0.000 0.000 0.224 146 S C 1.604 176.108 174.600 -0.159 0.000 1.035 146 S CA 1.047 59.163 58.200 -0.140 0.000 1.018 146 S CB -0.004 63.151 63.200 -0.074 0.000 0.876 146 S HN 0.254 nan 8.310 nan 0.000 0.448 147 E N 0.935 121.040 120.200 -0.158 0.000 2.107 147 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 147 E C 2.378 178.888 176.600 -0.150 0.000 0.982 147 E CA 1.000 57.323 56.400 -0.128 0.000 0.809 147 E CB -0.602 29.041 29.700 -0.094 0.000 0.756 147 E HN 0.580 nan 8.360 nan 0.000 0.459 148 A N 1.428 124.061 122.820 -0.312 0.000 1.902 148 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 148 A C 2.313 179.831 177.584 -0.109 0.000 1.181 148 A CA 0.971 52.911 52.037 -0.162 0.000 0.623 148 A CB -0.648 18.113 19.000 -0.399 0.000 0.818 148 A HN 0.146 nan 8.150 nan 0.000 0.443 149 I N -0.396 119.918 120.570 -0.427 0.000 2.226 149 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 149 I C 2.514 178.523 176.117 -0.180 0.000 1.100 149 I CA 1.594 62.545 61.300 -0.582 0.000 1.374 149 I CB -0.410 37.155 38.000 -0.724 0.000 1.057 149 I HN 0.451 nan 8.210 nan 0.000 0.413 150 E N 0.647 120.784 120.200 -0.107 0.000 2.058 150 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 150 E C 2.311 178.948 176.600 0.061 0.000 0.997 150 E CA 1.286 57.675 56.400 -0.018 0.000 0.801 150 E CB -0.133 29.558 29.700 -0.014 0.000 0.746 150 E HN 0.490 nan 8.360 nan 0.000 0.450 151 L N -0.146 121.163 121.223 0.142 0.000 2.109 151 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 151 L C 2.389 179.458 176.870 0.333 0.000 1.086 151 L CA 0.635 55.647 54.840 0.286 0.000 0.760 151 L CB -0.342 41.989 42.059 0.453 0.000 0.910 151 L HN 0.122 nan 8.230 nan 0.000 0.437 152 F N 1.549 121.480 119.950 -0.031 0.000 2.075 152 F HA -0.236 4.291 4.527 -0.000 0.000 0.297 152 F C 2.422 178.185 175.800 -0.061 0.000 1.113 152 F CA 1.712 59.518 58.000 -0.323 0.000 1.218 152 F CB -0.210 38.486 39.000 -0.506 0.000 0.984 152 F HN 0.111 nan 8.300 nan 0.000 0.472 153 N N -0.270 118.495 118.700 0.110 0.000 2.166 153 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 153 N C 2.127 177.643 175.510 0.009 0.000 1.019 153 N CA 1.344 54.429 53.050 0.059 0.000 0.856 153 N CB -0.789 37.737 38.487 0.065 0.000 0.993 153 N HN 0.308 nan 8.380 nan 0.000 0.426 154 S N 0.630 116.347 115.700 0.027 0.000 2.355 154 S HA -0.032 4.438 4.470 -0.000 0.000 0.222 154 S C 1.742 176.348 174.600 0.010 0.000 1.031 154 S CA 0.476 58.692 58.200 0.028 0.000 0.993 154 S CB -0.292 62.938 63.200 0.049 0.000 0.859 154 S HN 0.198 nan 8.310 nan 0.000 0.453 155 L N 2.170 123.391 121.223 -0.004 0.000 2.353 155 L HA 0.087 4.427 4.340 -0.000 0.000 0.220 155 L C 1.636 178.458 176.870 -0.080 0.000 1.133 155 L CA 1.464 56.278 54.840 -0.045 0.000 0.798 155 L CB -0.887 41.165 42.059 -0.013 0.000 0.922 155 L HN 0.251 nan 8.230 nan 0.000 0.445 156 N N -0.919 117.721 118.700 -0.099 0.000 2.250 156 N HA -0.171 4.569 4.740 -0.000 0.000 0.181 156 N C 1.754 177.385 175.510 0.200 0.000 1.017 156 N CA 1.134 54.174 53.050 -0.016 0.000 0.866 156 N CB 0.026 38.474 38.487 -0.066 0.000 0.985 156 N HN 0.583 nan 8.380 nan 0.000 0.429 157 Q N 0.282 120.170 119.800 0.147 0.000 2.137 157 Q HA 0.054 4.394 4.340 -0.000 0.000 0.198 157 Q C -0.066 176.102 176.000 0.280 0.000 0.960 157 Q CA 0.856 56.792 55.803 0.221 0.000 0.847 157 Q CB -0.365 28.415 28.738 0.070 0.000 0.915 157 Q HN 0.259 nan 8.270 nan 0.000 0.448 158 L N 2.088 123.384 121.223 0.120 0.000 2.453 158 L HA 0.137 4.477 4.340 -0.000 0.000 0.272 158 L C 0.432 177.327 176.870 0.043 0.000 1.182 158 L CA 0.100 54.969 54.840 0.047 0.000 0.858 158 L CB 0.349 42.385 42.059 -0.039 0.000 1.120 158 L HN 0.419 nan 8.230 nan 0.000 0.474 159 H N 5.006 123.952 119.070 -0.206 0.000 2.355 159 H HA 0.176 4.732 4.556 -0.000 0.000 0.232 159 H C -1.725 173.412 175.328 -0.318 0.000 1.422 159 H CA -1.723 54.101 56.048 -0.373 0.000 1.261 159 H CB 0.991 30.209 29.762 -0.906 0.000 1.595 159 H HN 0.455 nan 8.280 nan 0.000 0.529 160 P HA -0.216 nan 4.420 nan 0.000 0.217 160 P C 0.183 177.077 177.300 -0.676 0.000 1.158 160 P CA 1.303 64.067 63.100 -0.561 0.000 0.887 160 P CB 0.061 31.263 31.700 -0.829 0.000 0.792 161 F N -1.848 117.907 119.950 -0.325 0.000 2.403 161 F HA 0.421 4.948 4.527 -0.000 0.000 0.326 161 F C 2.118 177.669 175.800 -0.415 0.000 1.081 161 F CA -0.937 56.839 58.000 -0.373 0.000 1.041 161 F CB 0.201 38.945 39.000 -0.427 0.000 1.234 161 F HN -0.357 nan 8.300 nan 0.000 0.503 162 R N 0.751 121.015 120.500 -0.394 0.000 2.120 162 R HA -0.051 4.289 4.340 -0.000 0.000 0.234 162 R C -0.311 175.769 176.300 -0.367 0.000 1.123 162 R CA 1.578 57.273 56.100 -0.675 0.000 0.975 162 R CB -0.181 29.154 30.300 -1.608 0.000 0.866 162 R HN 0.718 nan 8.270 nan 0.000 0.446 163 E N -3.196 116.946 120.200 -0.096 0.000 2.390 163 E HA 0.454 4.804 4.350 -0.000 0.000 0.280 163 E C -0.689 175.923 176.600 0.019 0.000 0.992 163 E CA 0.124 56.520 56.400 -0.007 0.000 0.790 163 E CB 1.490 31.192 29.700 0.004 0.000 1.248 163 E HN 0.174 nan 8.360 nan 0.000 0.447 164 G N 3.097 111.905 108.800 0.013 0.000 2.149 164 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.235 164 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.235 164 G C 0.507 175.501 174.900 0.156 0.000 1.018 164 G CA 0.345 45.498 45.100 0.088 0.000 0.728 164 G HN 0.495 nan 8.290 nan 0.000 0.508 165 N N 0.324 119.064 118.700 0.066 0.000 2.188 165 N HA -0.095 4.645 4.740 -0.000 0.000 0.184 165 N C 2.399 177.941 175.510 0.054 0.000 1.018 165 N CA 1.567 54.639 53.050 0.035 0.000 0.858 165 N CB -0.269 38.010 38.487 -0.346 0.000 0.989 165 N HN 0.562 nan 8.380 nan 0.000 0.426 166 G N 1.515 110.355 108.800 0.067 0.000 2.434 166 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.214 166 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.214 166 G C 1.710 176.652 174.900 0.069 0.000 1.202 166 G CA 0.334 45.479 45.100 0.075 0.000 0.788 166 G HN 0.225 nan 8.290 nan 0.000 0.539 167 R N -0.015 120.536 120.500 0.086 0.000 2.096 167 R HA -0.116 4.224 4.340 -0.000 0.000 0.240 167 R C 3.094 179.418 176.300 0.039 0.000 1.139 167 R CA 2.095 58.222 56.100 0.044 0.000 0.952 167 R CB -0.618 29.691 30.300 0.015 0.000 0.854 167 R HN 0.563 nan 8.270 nan 0.000 0.436 168 T N -2.011 112.582 114.554 0.065 0.000 2.857 168 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 168 T C 1.890 176.686 174.700 0.160 0.000 1.048 168 T CA 1.124 63.262 62.100 0.063 0.000 1.139 168 T CB -0.138 68.739 68.868 0.016 0.000 0.874 168 T HN 0.288 nan 8.240 nan 0.000 0.455 169 Q N 0.563 120.457 119.800 0.156 0.000 2.124 169 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 169 Q C 2.513 178.727 176.000 0.357 0.000 0.977 169 Q CA 1.162 57.096 55.803 0.218 0.000 0.850 169 Q CB -0.027 28.746 28.738 0.057 0.000 0.901 169 Q HN 0.527 nan 8.270 nan 0.000 0.429 170 R N -0.179 120.396 120.500 0.125 0.000 2.127 170 R HA 0.067 4.407 4.340 -0.000 0.000 0.217 170 R C 2.314 178.677 176.300 0.105 0.000 1.074 170 R CA 0.575 56.588 56.100 -0.146 0.000 0.991 170 R CB -0.095 29.936 30.300 -0.449 0.000 0.895 170 R HN 0.280 nan 8.270 nan 0.000 0.450 171 L N 0.032 121.355 121.223 0.167 0.000 2.046 171 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 171 L C 1.983 179.053 176.870 0.332 0.000 1.077 171 L CA 1.275 56.239 54.840 0.207 0.000 0.747 171 L CB -0.217 41.905 42.059 0.106 0.000 0.896 171 L HN 0.174 nan 8.230 nan 0.000 0.432 172 F N 0.156 120.244 119.950 0.229 0.000 2.043 172 F HA -0.345 4.182 4.527 -0.000 0.000 0.297 172 F C 2.011 178.017 175.800 0.343 0.000 1.121 172 F CA 2.077 60.260 58.000 0.305 0.000 1.199 172 F CB -0.400 38.726 39.000 0.210 0.000 0.968 172 F HN -0.036 nan 8.300 nan 0.000 0.478 173 F N 0.558 120.893 119.950 0.641 0.000 2.259 173 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 173 F C 2.485 178.557 175.800 0.453 0.000 1.088 173 F CA 1.561 59.903 58.000 0.569 0.000 1.358 173 F CB -0.720 38.698 39.000 0.697 0.000 1.040 173 F HN 0.073 nan 8.300 nan 0.000 0.505 174 E N 0.510 121.076 120.200 0.610 0.000 2.077 174 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 174 E C 1.758 178.528 176.600 0.284 0.000 0.989 174 E CA 1.753 58.416 56.400 0.438 0.000 0.800 174 E CB -0.218 29.724 29.700 0.403 0.000 0.746 174 E HN 0.514 nan 8.360 nan 0.000 0.452 175 N N 0.312 119.185 118.700 0.289 0.000 2.216 175 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 175 N C 1.905 177.534 175.510 0.197 0.000 1.017 175 N CA 0.437 53.653 53.050 0.277 0.000 0.861 175 N CB -0.058 38.668 38.487 0.398 0.000 0.986 175 N HN 0.153 nan 8.380 nan 0.000 0.428 176 L N 1.510 122.703 121.223 -0.050 0.000 2.043 176 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 176 L C 2.164 178.952 176.870 -0.138 0.000 1.075 176 L CA 1.670 56.095 54.840 -0.692 0.000 0.752 176 L CB -0.920 40.727 42.059 -0.686 0.000 0.891 176 L HN 0.140 nan 8.230 nan 0.000 0.432 177 A N -0.049 122.847 122.820 0.126 0.000 1.855 177 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 177 A C 2.264 179.779 177.584 -0.115 0.000 1.191 177 A CA 1.622 53.640 52.037 -0.032 0.000 0.613 177 A CB -0.397 18.659 19.000 0.093 0.000 0.829 177 A HN 0.427 nan 8.150 nan 0.000 0.442 178 K N -0.183 120.209 120.400 -0.012 0.000 2.044 178 K HA -0.160 4.160 4.320 -0.000 0.000 0.210 178 K C 2.306 178.878 176.600 -0.047 0.000 1.049 178 K CA 1.362 57.635 56.287 -0.024 0.000 0.927 178 K CB -0.406 32.114 32.500 0.033 0.000 0.713 178 K HN 0.443 nan 8.250 nan 0.000 0.443 179 A N 1.408 124.230 122.820 0.003 0.000 1.908 179 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 179 A C 2.260 179.810 177.584 -0.056 0.000 1.181 179 A CA 1.937 53.984 52.037 0.017 0.000 0.627 179 A CB -0.665 18.435 19.000 0.166 0.000 0.818 179 A HN 0.369 nan 8.150 nan 0.000 0.445 180 A N -1.715 121.038 122.820 -0.111 0.000 2.235 180 A HA 0.398 4.718 4.320 -0.000 0.000 0.208 180 A C 1.687 179.087 177.584 -0.307 0.000 1.172 180 A CA 1.200 53.159 52.037 -0.130 0.000 0.786 180 A CB -1.096 17.853 19.000 -0.085 0.000 0.804 180 A HN 2.002 nan 8.150 nan 0.000 0.479 181 G N -1.065 107.536 108.800 -0.332 0.000 2.171 181 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.238 181 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.238 181 G C -0.063 174.403 174.900 -0.722 0.000 1.039 181 G CA 0.372 45.201 45.100 -0.452 0.000 0.759 181 G HN 0.722 nan 8.290 nan 0.000 0.501 182 H N -1.013 117.882 119.070 -0.291 0.000 2.960 182 H HA 0.571 5.127 4.556 -0.000 0.000 0.303 182 H C -0.101 175.103 175.328 -0.206 0.000 1.412 182 H CA -0.504 55.365 56.048 -0.299 0.000 1.227 182 H CB 1.052 30.483 29.762 -0.553 0.000 1.912 182 H HN 0.366 nan 8.280 nan 0.000 0.583 183 Q N 0.657 120.455 119.800 -0.003 0.000 2.345 183 Q HA 0.571 4.911 4.340 -0.000 0.000 0.268 183 Q C -0.733 175.239 176.000 -0.047 0.000 1.054 183 Q CA -0.714 55.075 55.803 -0.025 0.000 0.835 183 Q CB 2.728 31.447 28.738 -0.032 0.000 1.339 183 Q HN 0.296 nan 8.270 nan 0.000 0.447 184 L N 2.438 123.618 121.223 -0.072 0.000 2.470 184 L HA 0.298 4.638 4.340 -0.000 0.000 0.256 184 L C -0.546 176.155 176.870 -0.282 0.000 1.357 184 L CA -0.248 54.418 54.840 -0.289 0.000 0.902 184 L CB 0.954 42.841 42.059 -0.286 0.000 1.121 184 L HN 0.654 nan 8.230 nan 0.000 0.507 185 N N 0.891 119.455 118.700 -0.227 0.000 2.892 185 N HA 0.062 4.802 4.740 -0.000 0.000 0.300 185 N C 0.987 176.426 175.510 -0.119 0.000 1.211 185 N CA -0.103 52.882 53.050 -0.108 0.000 1.158 185 N CB 0.210 38.655 38.487 -0.071 0.000 1.455 185 N HN 0.362 nan 8.380 nan 0.000 0.524 186 F N 0.402 120.328 119.950 -0.041 0.000 2.250 186 F HA -0.227 4.300 4.527 -0.000 0.000 0.301 186 F C 2.706 178.500 175.800 -0.010 0.000 1.077 186 F CA 0.943 58.916 58.000 -0.045 0.000 1.348 186 F CB -0.325 38.670 39.000 -0.009 0.000 1.040 186 F HN 0.456 nan 8.300 nan 0.000 0.509 187 S N 0.191 115.994 115.700 0.172 0.000 2.420 187 S HA -0.222 4.248 4.470 -0.000 0.000 0.237 187 S C 1.875 176.523 174.600 0.079 0.000 1.023 187 S CA 1.247 59.513 58.200 0.109 0.000 0.991 187 S CB -1.038 62.206 63.200 0.073 0.000 0.792 187 S HN 0.478 nan 8.310 nan 0.000 0.488 188 L N 0.575 121.830 121.223 0.052 0.000 2.376 188 L HA 0.166 4.506 4.340 -0.000 0.000 0.219 188 L C 0.467 177.364 176.870 0.044 0.000 1.133 188 L CA 0.159 55.021 54.840 0.038 0.000 0.816 188 L CB -0.409 41.650 42.059 0.001 0.000 0.933 188 L HN 0.304 nan 8.230 nan 0.000 0.449 189 I N 0.988 121.593 120.570 0.057 0.000 2.416 189 I HA 0.034 4.203 4.170 -0.000 0.000 0.288 189 I C 0.953 177.125 176.117 0.091 0.000 1.051 189 I CA 0.141 61.481 61.300 0.067 0.000 1.375 189 I CB 0.871 38.935 38.000 0.106 0.000 1.407 189 I HN 0.130 nan 8.210 nan 0.000 0.516 190 T N 3.195 117.797 114.554 0.081 0.000 2.868 190 T HA 0.214 4.564 4.350 -0.000 0.000 0.292 190 T C 1.167 175.922 174.700 0.092 0.000 1.028 190 T CA -0.555 61.599 62.100 0.089 0.000 1.059 190 T CB 1.346 70.270 68.868 0.093 0.000 0.991 190 T HN 0.537 nan 8.240 nan 0.000 0.531 191 K N 0.314 120.768 120.400 0.090 0.000 2.063 191 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 191 K C 2.264 178.919 176.600 0.092 0.000 1.048 191 K CA 1.701 58.045 56.287 0.094 0.000 0.928 191 K CB -0.184 32.367 32.500 0.085 0.000 0.713 191 K HN 0.771 nan 8.250 nan 0.000 0.442 192 E N 1.257 121.504 120.200 0.079 0.000 2.077 192 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 192 E C 1.921 178.561 176.600 0.068 0.000 0.989 192 E CA 1.386 57.827 56.400 0.069 0.000 0.800 192 E CB -0.011 29.723 29.700 0.056 0.000 0.746 192 E HN 0.141 nan 8.360 nan 0.000 0.452 193 R N -0.802 119.736 120.500 0.064 0.000 2.075 193 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 193 R C 2.221 178.571 176.300 0.084 0.000 1.126 193 R CA 1.531 57.662 56.100 0.053 0.000 0.963 193 R CB -0.149 30.167 30.300 0.026 0.000 0.858 193 R HN 0.250 nan 8.270 nan 0.000 0.435 194 M N 0.137 119.805 119.600 0.114 0.000 2.117 194 M HA -0.193 4.287 4.480 -0.000 0.000 0.262 194 M C 2.270 178.662 176.300 0.155 0.000 1.065 194 M CA 1.567 56.963 55.300 0.159 0.000 1.114 194 M CB -0.496 32.215 32.600 0.185 0.000 1.361 194 M HN 0.288 nan 8.290 nan 0.000 0.408 195 M N -0.427 119.249 119.600 0.127 0.000 2.108 195 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 195 M C 1.883 178.245 176.300 0.104 0.000 1.066 195 M CA 1.545 56.915 55.300 0.116 0.000 1.107 195 M CB -0.066 32.596 32.600 0.103 0.000 1.356 195 M HN 0.035 nan 8.290 nan 0.000 0.406 196 V N 0.108 120.077 119.914 0.091 0.000 2.307 196 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 196 V C 2.541 178.687 176.094 0.087 0.000 1.045 196 V CA 1.831 64.178 62.300 0.078 0.000 1.024 196 V CB -1.437 30.423 31.823 0.061 0.000 0.651 196 V HN 0.623 nan 8.190 nan 0.000 0.449 197 A N -0.548 122.332 122.820 0.101 0.000 1.930 197 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 197 A C 2.481 180.144 177.584 0.133 0.000 1.175 197 A CA 2.131 54.236 52.037 0.114 0.000 0.627 197 A CB -0.561 18.518 19.000 0.132 0.000 0.815 197 A HN 0.489 nan 8.150 nan 0.000 0.443 198 S N -0.524 115.269 115.700 0.155 0.000 2.357 198 S HA -0.099 4.371 4.470 -0.000 0.000 0.221 198 S C 1.912 176.572 174.600 0.099 0.000 1.031 198 S CA 1.326 59.621 58.200 0.158 0.000 0.982 198 S CB -0.393 62.915 63.200 0.180 0.000 0.853 198 S HN 0.333 nan 8.310 nan 0.000 0.458 199 V N 2.277 122.242 119.914 0.086 0.000 2.343 199 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 199 V C 2.633 178.759 176.094 0.053 0.000 1.051 199 V CA 1.660 63.997 62.300 0.060 0.000 1.036 199 V CB -1.253 30.611 31.823 0.069 0.000 0.654 199 V HN 0.526 nan 8.190 nan 0.000 0.451 200 A N -0.099 122.758 122.820 0.061 0.000 1.892 200 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 200 A C 2.391 180.000 177.584 0.041 0.000 1.188 200 A CA 2.397 54.464 52.037 0.051 0.000 0.631 200 A CB -0.729 18.305 19.000 0.057 0.000 0.822 200 A HN 0.362 nan 8.150 nan 0.000 0.447 201 V N -0.494 119.448 119.914 0.048 0.000 2.358 201 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 201 V C 3.009 179.114 176.094 0.018 0.000 1.047 201 V CA 1.877 64.198 62.300 0.035 0.000 1.035 201 V CB -1.213 30.641 31.823 0.051 0.000 0.658 201 V HN 0.631 nan 8.190 nan 0.000 0.452 202 A N 1.000 123.828 122.820 0.013 0.000 1.854 202 A HA -0.217 4.103 4.320 -0.000 0.000 0.214 202 A C 2.241 179.813 177.584 -0.020 0.000 1.192 202 A CA 1.813 53.837 52.037 -0.023 0.000 0.611 202 A CB -0.450 18.517 19.000 -0.055 0.000 0.832 202 A HN 0.758 nan 8.150 nan 0.000 0.442 203 E N -0.655 119.547 120.200 0.004 0.000 2.033 203 E HA -0.127 4.222 4.350 -0.000 0.000 0.189 203 E C 1.268 177.881 176.600 0.021 0.000 0.979 203 E CA 1.342 57.756 56.400 0.023 0.000 0.802 203 E CB -0.319 29.415 29.700 0.056 0.000 0.763 203 E HN 0.454 nan 8.360 nan 0.000 0.449 204 N N 0.107 118.819 118.700 0.022 0.000 2.325 204 N HA 0.084 4.824 4.740 -0.000 0.000 0.182 204 N C 0.715 176.231 175.510 0.011 0.000 1.088 204 N CA 0.937 53.998 53.050 0.017 0.000 0.879 204 N CB 1.110 39.610 38.487 0.020 0.000 0.983 204 N HN 0.433 nan 8.380 nan 0.000 0.471 205 G N 1.738 110.543 108.800 0.009 0.000 2.246 205 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.273 205 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.273 205 G C -0.672 174.232 174.900 0.007 0.000 1.055 205 G CA 0.372 45.475 45.100 0.005 0.000 0.851 205 G HN 0.418 nan 8.290 nan 0.000 0.500 206 D N -0.334 120.075 120.400 0.014 0.000 2.381 206 D HA 0.494 5.134 4.640 -0.000 0.000 0.235 206 D C 1.466 177.778 176.300 0.019 0.000 1.068 206 D CA -0.824 53.185 54.000 0.015 0.000 0.832 206 D CB 0.608 41.421 40.800 0.022 0.000 1.101 206 D HN 0.062 nan 8.370 nan 0.000 0.515 207 L N 2.863 124.090 121.223 0.007 0.000 2.592 207 L HA 0.177 4.517 4.340 -0.000 0.000 0.227 207 L C 1.809 178.687 176.870 0.014 0.000 1.127 207 L CA -0.035 54.804 54.840 -0.001 0.000 0.884 207 L CB -0.109 41.932 42.059 -0.030 0.000 1.065 207 L HN 0.463 nan 8.230 nan 0.000 0.457 208 E N 1.255 121.472 120.200 0.027 0.000 2.048 208 E HA -0.238 4.112 4.350 -0.000 0.000 0.202 208 E C -0.590 176.064 176.600 0.091 0.000 1.021 208 E CA 1.764 58.191 56.400 0.045 0.000 0.825 208 E CB -0.880 28.844 29.700 0.041 0.000 0.756 208 E HN 0.461 nan 8.360 nan 0.000 0.454 209 P HA -0.088 nan 4.420 nan 0.000 0.218 209 P C 1.324 178.704 177.300 0.132 0.000 1.152 209 P CA 1.032 64.212 63.100 0.134 0.000 0.826 209 P CB 0.051 31.809 31.700 0.096 0.000 0.790 210 M N -0.640 119.018 119.600 0.096 0.000 2.175 210 M HA -0.144 4.336 4.480 -0.000 0.000 0.264 210 M C 2.031 178.376 176.300 0.076 0.000 1.063 210 M CA 1.809 57.163 55.300 0.090 0.000 1.119 210 M CB -1.185 31.426 32.600 0.018 0.000 1.377 210 M HN 0.054 nan 8.290 nan 0.000 0.415 211 Q N -1.373 118.449 119.800 0.036 0.000 2.079 211 Q HA -0.213 4.127 4.340 -0.000 0.000 0.200 211 Q C 2.088 178.180 176.000 0.154 0.000 0.974 211 Q CA 1.311 57.135 55.803 0.036 0.000 0.840 211 Q CB -0.311 28.427 28.738 0.001 0.000 0.898 211 Q HN 0.474 nan 8.270 nan 0.000 0.430 212 H N 0.965 120.065 119.070 0.050 0.000 2.353 212 H HA -0.105 4.451 4.556 -0.000 0.000 0.300 212 H C 1.882 177.246 175.328 0.060 0.000 1.090 212 H CA 1.413 57.494 56.048 0.055 0.000 1.327 212 H CB -0.336 29.457 29.762 0.053 0.000 1.383 212 H HN 0.247 nan 8.280 nan 0.000 0.508 213 L N -0.844 120.481 121.223 0.170 0.000 1.994 213 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 213 L C 2.271 179.176 176.870 0.059 0.000 1.071 213 L CA 1.488 56.367 54.840 0.065 0.000 0.745 213 L CB -0.547 41.573 42.059 0.102 0.000 0.892 213 L HN 0.155 nan 8.230 nan 0.000 0.431 214 F N 0.187 120.074 119.950 -0.105 0.000 2.216 214 F HA -0.250 4.277 4.527 -0.000 0.000 0.300 214 F C 2.546 178.297 175.800 -0.082 0.000 1.085 214 F CA 1.203 59.113 58.000 -0.149 0.000 1.326 214 F CB -0.073 38.851 39.000 -0.127 0.000 1.027 214 F HN 0.271 nan 8.300 nan 0.000 0.497 215 E N 0.997 121.296 120.200 0.165 0.000 2.017 215 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 215 E C 1.634 178.271 176.600 0.061 0.000 0.997 215 E CA 2.032 58.498 56.400 0.111 0.000 0.804 215 E CB -0.482 29.293 29.700 0.126 0.000 0.757 215 E HN 0.193 nan 8.360 nan 0.000 0.448 216 D N -0.218 120.227 120.400 0.076 0.000 2.182 216 D HA -0.142 4.498 4.640 -0.000 0.000 0.201 216 D C 1.587 177.854 176.300 -0.055 0.000 0.986 216 D CA 0.861 54.874 54.000 0.021 0.000 0.847 216 D CB -0.073 40.726 40.800 -0.002 0.000 0.942 216 D HN 0.270 nan 8.370 nan 0.000 0.467 217 I N 0.178 120.671 120.570 -0.128 0.000 3.059 217 I HA -0.051 4.119 4.170 -0.000 0.000 0.270 217 I C 2.041 178.043 176.117 -0.191 0.000 1.238 217 I CA 0.725 61.888 61.300 -0.228 0.000 1.478 217 I CB -0.718 36.993 38.000 -0.482 0.000 1.097 217 I HN -0.031 nan 8.210 nan 0.000 0.455 218 S N -0.449 115.182 115.700 -0.115 0.000 2.545 218 S HA 0.104 4.574 4.470 -0.000 0.000 0.232 218 S C 1.038 175.629 174.600 -0.015 0.000 1.070 218 S CA -0.229 57.936 58.200 -0.058 0.000 0.923 218 S CB -0.260 62.938 63.200 -0.004 0.000 0.806 218 S HN 0.328 nan 8.310 nan 0.000 0.506 219 N N 3.868 122.567 118.700 -0.001 0.000 2.416 219 N HA 0.253 4.993 4.740 -0.000 0.000 0.265 219 N C -2.051 173.463 175.510 0.007 0.000 1.195 219 N CA -1.866 51.193 53.050 0.015 0.000 0.943 219 N CB 1.132 39.638 38.487 0.030 0.000 1.115 219 N HN 0.001 nan 8.380 nan 0.000 0.481 220 P HA -0.160 nan 4.420 nan 0.000 0.216 220 P C 0.890 178.191 177.300 0.003 0.000 1.154 220 P CA 1.238 64.339 63.100 0.002 0.000 0.865 220 P CB 0.380 32.084 31.700 0.006 0.000 0.789 221 E N -0.240 119.969 120.200 0.015 0.000 2.150 221 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 221 E C 1.727 178.333 176.600 0.010 0.000 0.985 221 E CA 1.393 57.804 56.400 0.018 0.000 0.814 221 E CB -0.425 29.301 29.700 0.042 0.000 0.752 221 E HN 0.186 nan 8.360 nan 0.000 0.466 222 K N -0.475 119.934 120.400 0.014 0.000 2.186 222 K HA 0.074 4.394 4.320 -0.000 0.000 0.202 222 K C 2.137 178.728 176.600 -0.016 0.000 1.052 222 K CA 0.754 57.044 56.287 0.005 0.000 0.965 222 K CB 0.037 32.552 32.500 0.025 0.000 0.746 222 K HN 0.158 nan 8.250 nan 0.000 0.457 223 I N 2.115 122.674 120.570 -0.018 0.000 2.226 223 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 223 I C 2.604 178.709 176.117 -0.020 0.000 1.100 223 I CA 1.336 62.620 61.300 -0.027 0.000 1.374 223 I CB -0.348 37.633 38.000 -0.031 0.000 1.057 223 I HN 0.192 nan 8.210 nan 0.000 0.413 224 R N 1.618 122.107 120.500 -0.018 0.000 2.105 224 R HA -0.184 4.156 4.340 -0.000 0.000 0.239 224 R C 2.103 178.393 176.300 -0.018 0.000 1.135 224 R CA 1.526 57.615 56.100 -0.019 0.000 0.967 224 R CB -0.889 29.400 30.300 -0.018 0.000 0.861 224 R HN 0.332 nan 8.270 nan 0.000 0.442 225 L N 0.808 122.014 121.223 -0.027 0.000 2.027 225 L HA -0.105 4.235 4.340 -0.000 0.000 0.206 225 L C 2.699 179.562 176.870 -0.012 0.000 1.074 225 L CA 1.117 55.932 54.840 -0.041 0.000 0.745 225 L CB -0.445 41.564 42.059 -0.083 0.000 0.898 225 L HN 0.165 nan 8.230 nan 0.000 0.433 226 L N -0.274 120.941 121.223 -0.013 0.000 2.017 226 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 226 L C 2.708 179.625 176.870 0.079 0.000 1.073 226 L CA 1.466 56.320 54.840 0.024 0.000 0.745 226 L CB -0.419 41.636 42.059 -0.007 0.000 0.894 226 L HN 0.202 nan 8.230 nan 0.000 0.432 227 K N -0.277 120.146 120.400 0.039 0.000 2.059 227 K HA -0.292 4.028 4.320 -0.000 0.000 0.212 227 K C 2.024 178.662 176.600 0.063 0.000 1.050 227 K CA 1.936 58.246 56.287 0.039 0.000 0.927 227 K CB -0.241 32.260 32.500 0.002 0.000 0.714 227 K HN 0.332 nan 8.250 nan 0.000 0.447 228 E N 0.308 120.540 120.200 0.055 0.000 2.058 228 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 228 E C 1.928 178.585 176.600 0.095 0.000 0.997 228 E CA 1.181 57.621 56.400 0.067 0.000 0.801 228 E CB -0.125 29.601 29.700 0.043 0.000 0.746 228 E HN 0.263 nan 8.360 nan 0.000 0.450 229 F N 0.935 120.856 119.950 -0.047 0.000 2.134 229 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 229 F C 2.223 177.981 175.800 -0.069 0.000 1.097 229 F CA 1.489 59.437 58.000 -0.086 0.000 1.264 229 F CB -0.089 38.840 39.000 -0.118 0.000 1.001 229 F HN 0.057 nan 8.300 nan 0.000 0.479 230 M N -0.776 118.858 119.600 0.056 0.000 2.132 230 M HA -0.198 4.282 4.480 -0.000 0.000 0.263 230 M C 2.280 178.537 176.300 -0.071 0.000 1.065 230 M CA 1.818 57.102 55.300 -0.026 0.000 1.122 230 M CB -1.800 30.842 32.600 0.070 0.000 1.365 230 M HN 0.330 nan 8.290 nan 0.000 0.411 231 H N 1.107 120.119 119.070 -0.097 0.000 2.353 231 H HA -0.096 4.460 4.556 -0.000 0.000 0.300 231 H C 1.715 176.961 175.328 -0.136 0.000 1.090 231 H CA 2.494 58.486 56.048 -0.093 0.000 1.327 231 H CB -0.091 29.634 29.762 -0.062 0.000 1.383 231 H HN 0.411 nan 8.280 nan 0.000 0.508 232 T N -1.458 112.966 114.554 -0.218 0.000 3.113 232 T HA -0.050 4.300 4.350 -0.000 0.000 0.263 232 T C 1.567 176.049 174.700 -0.362 0.000 1.143 232 T CA 0.747 62.669 62.100 -0.297 0.000 1.090 232 T CB -0.089 68.643 68.868 -0.226 0.000 0.922 232 T HN 0.212 nan 8.240 nan 0.000 0.521 233 M N 0.594 119.960 119.600 -0.390 0.000 2.514 233 M HA 0.298 4.778 4.480 -0.000 0.000 0.258 233 M C 0.953 177.110 176.300 -0.239 0.000 1.119 233 M CA 0.084 55.183 55.300 -0.335 0.000 1.111 233 M CB -0.808 31.586 32.600 -0.343 0.000 1.390 233 M HN 0.247 nan 8.290 nan 0.000 0.475 234 K N 1.935 122.162 120.400 -0.288 0.000 2.412 234 K HA -0.042 4.278 4.320 -0.000 0.000 0.281 234 K C -0.014 176.439 176.600 -0.245 0.000 1.027 234 K CA 0.327 56.455 56.287 -0.265 0.000 0.989 234 K CB 0.259 32.541 32.500 -0.363 0.000 0.935 234 K HN 0.234 nan 8.250 nan 0.000 0.475 235 N N 1.009 119.615 118.700 -0.156 0.000 2.732 235 N HA -0.217 4.523 4.740 -0.000 0.000 0.250 235 N C 0.265 175.706 175.510 -0.114 0.000 1.097 235 N CA 1.788 54.766 53.050 -0.119 0.000 0.812 235 N CB -1.124 37.295 38.487 -0.113 0.000 1.148 235 N HN 0.842 nan 8.380 nan 0.000 0.572 236 T N -4.550 109.926 114.554 -0.130 0.000 3.040 236 T HA 0.418 4.768 4.350 -0.000 0.000 0.250 236 T C 1.246 175.892 174.700 -0.089 0.000 1.058 236 T CA 0.620 62.649 62.100 -0.117 0.000 0.988 236 T CB 0.547 69.324 68.868 -0.152 0.000 0.993 236 T HN 0.848 nan 8.240 nan 0.000 0.519 237 G N 1.326 110.078 108.800 -0.079 0.000 2.204 237 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.244 237 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.244 237 G C -0.171 174.701 174.900 -0.046 0.000 1.062 237 G CA -0.005 45.062 45.100 -0.054 0.000 0.798 237 G HN 0.799 nan 8.290 nan 0.000 0.496 238 R N -0.782 119.685 120.500 -0.056 0.000 2.774 238 R HA 0.602 4.941 4.340 -0.000 0.000 0.272 238 R C -1.593 174.686 176.300 -0.035 0.000 1.000 238 R CA -0.982 55.093 56.100 -0.042 0.000 0.906 238 R CB 1.320 31.584 30.300 -0.059 0.000 1.227 238 R HN 0.122 nan 8.270 nan 0.000 0.468 239 N N 1.067 119.762 118.700 -0.007 0.000 2.249 239 N HA 0.303 5.043 4.740 -0.000 0.000 0.296 239 N C -0.818 174.718 175.510 0.043 0.000 1.051 239 N CA -0.313 52.742 53.050 0.009 0.000 0.815 239 N CB 2.331 40.826 38.487 0.014 0.000 1.487 239 N HN 0.297 nan 8.380 nan 0.000 0.475 240 V N 2.601 122.559 119.914 0.073 0.000 3.006 240 V HA 0.215 4.334 4.120 -0.000 0.000 0.357 240 V C 1.206 177.377 176.094 0.128 0.000 1.377 240 V CA -0.326 62.059 62.300 0.141 0.000 1.198 240 V CB -0.018 31.932 31.823 0.212 0.000 1.216 240 V HN 0.520 nan 8.190 nan 0.000 0.520 241 N N 1.344 120.097 118.700 0.089 0.000 2.331 241 N HA -0.100 4.640 4.740 -0.000 0.000 0.180 241 N C 1.357 176.912 175.510 0.075 0.000 1.019 241 N CA 1.158 54.256 53.050 0.080 0.000 0.881 241 N CB 0.115 38.641 38.487 0.066 0.000 0.972 241 N HN 0.435 nan 8.380 nan 0.000 0.435 242 D N 0.183 120.625 120.400 0.069 0.000 2.269 242 D HA -0.011 4.629 4.640 -0.000 0.000 0.208 242 D C 0.353 176.679 176.300 0.044 0.000 0.963 242 D CA 0.733 54.766 54.000 0.055 0.000 0.864 242 D CB 0.289 41.118 40.800 0.048 0.000 0.936 242 D HN 0.287 nan 8.370 nan 0.000 0.505 243 R N 0.921 121.454 120.500 0.055 0.000 2.540 243 R HA 0.432 4.772 4.340 -0.000 0.000 0.287 243 R C -2.473 173.850 176.300 0.040 0.000 0.980 243 R CA -1.746 54.363 56.100 0.015 0.000 0.966 243 R CB 1.088 31.376 30.300 -0.020 0.000 1.106 243 R HN -0.066 nan 8.270 nan 0.000 0.480 244 P HA 0.154 nan 4.420 nan 0.000 0.292 244 P C -0.758 176.537 177.300 -0.008 0.000 1.287 244 P CA -0.385 62.716 63.100 0.002 0.000 0.800 244 P CB 1.321 33.012 31.700 -0.014 0.000 0.945 245 V N 5.357 125.271 119.914 -0.000 0.000 2.459 245 V HA 0.555 4.675 4.120 -0.000 0.000 0.295 245 V C 0.380 176.385 176.094 -0.149 0.000 1.029 245 V CA -0.298 61.965 62.300 -0.061 0.000 0.874 245 V CB 1.240 33.066 31.823 0.005 0.000 0.985 245 V HN 0.542 nan 8.190 nan 0.000 0.438 246 M N 3.848 123.317 119.600 -0.219 0.000 2.520 246 M HA 0.567 5.047 4.480 -0.000 0.000 0.283 246 M C -1.304 174.869 176.300 -0.211 0.000 1.237 246 M CA -0.808 54.352 55.300 -0.232 0.000 0.885 246 M CB 2.603 35.057 32.600 -0.244 0.000 1.727 246 M HN 0.242 nan 8.290 nan 0.000 0.468 247 V N 2.179 122.032 119.914 -0.100 0.000 2.364 247 V HA 0.471 4.590 4.120 -0.000 0.000 0.272 247 V C 0.523 176.651 176.094 0.057 0.000 1.036 247 V CA -0.838 61.426 62.300 -0.059 0.000 0.880 247 V CB 0.963 32.783 31.823 -0.005 0.000 0.991 247 V HN 0.977 nan 8.190 nan 0.000 0.460 248 A N 5.772 128.556 122.820 -0.061 0.000 2.608 248 A HA 0.007 4.327 4.320 -0.000 0.000 0.239 248 A C 0.623 178.336 177.584 0.214 0.000 1.018 248 A CA 0.505 52.545 52.037 0.006 0.000 0.766 248 A CB -0.255 18.834 19.000 0.148 0.000 0.928 248 A HN 0.829 nan 8.150 nan 0.000 0.512 249 K N 2.025 122.602 120.400 0.295 0.000 2.382 249 K HA 0.061 4.381 4.320 -0.000 0.000 0.275 249 K C 0.831 177.493 176.600 0.103 0.000 1.009 249 K CA -0.057 56.282 56.287 0.086 0.000 0.970 249 K CB 0.521 33.002 32.500 -0.032 0.000 0.934 249 K HN 0.787 nan 8.250 nan 0.000 0.479 250 E N 1.216 121.436 120.200 0.034 0.000 2.065 250 E HA -0.217 4.133 4.350 -0.000 0.000 0.201 250 E C 1.814 178.405 176.600 -0.015 0.000 1.016 250 E CA 2.067 58.479 56.400 0.020 0.000 0.818 250 E CB -0.205 29.503 29.700 0.014 0.000 0.749 250 E HN 0.878 nan 8.360 nan 0.000 0.453 251 G N 0.087 108.869 108.800 -0.029 0.000 2.394 251 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.214 251 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.214 251 G C 0.556 175.399 174.900 -0.094 0.000 1.176 251 G CA 0.046 45.109 45.100 -0.060 0.000 0.786 251 G HN 0.219 nan 8.290 nan 0.000 0.533 252 E N 0.224 120.364 120.200 -0.099 0.000 2.418 252 E HA 0.282 4.632 4.350 -0.000 0.000 0.261 252 E C -0.538 175.851 176.600 -0.352 0.000 1.070 252 E CA 0.054 56.301 56.400 -0.254 0.000 0.931 252 E CB 0.481 29.971 29.700 -0.350 0.000 0.954 252 E HN 0.081 nan 8.360 nan 0.000 0.439 253 T N 3.159 117.447 114.554 -0.443 0.000 2.823 253 T HA 0.383 4.732 4.350 -0.000 0.000 0.279 253 T C -1.320 173.128 174.700 -0.419 0.000 0.998 253 T CA -0.373 61.546 62.100 -0.302 0.000 0.994 253 T CB 0.328 69.103 68.868 -0.156 0.000 0.960 253 T HN 0.267 nan 8.240 nan 0.000 0.448 254 Y N 1.494 121.856 120.300 0.104 0.000 2.331 254 Y HA 0.467 5.016 4.550 -0.000 0.000 0.334 254 Y C 0.862 176.864 175.900 0.170 0.000 0.960 254 Y CA -1.164 57.026 58.100 0.150 0.000 1.130 254 Y CB 1.527 40.116 38.460 0.215 0.000 1.164 254 Y HN 0.619 nan 8.280 nan 0.000 0.458 255 T N 0.143 114.839 114.554 0.236 0.000 2.795 255 T HA 0.919 5.269 4.350 -0.000 0.000 0.282 255 T C 0.125 174.939 174.700 0.190 0.000 0.980 255 T CA -0.509 61.706 62.100 0.192 0.000 1.012 255 T CB 1.492 70.430 68.868 0.116 0.000 0.936 255 T HN 1.041 nan 8.240 nan 0.000 0.457 256 G N 1.597 110.511 108.800 0.189 0.000 2.368 256 G HA2 0.504 4.464 3.960 -0.000 0.000 0.293 256 G HA3 0.504 4.464 3.960 -0.000 0.000 0.293 256 G C -0.537 174.469 174.900 0.177 0.000 1.467 256 G CA -0.458 44.742 45.100 0.165 0.000 0.804 256 G HN 1.036 nan 8.290 nan 0.000 0.535 257 T N -1.390 113.258 114.554 0.157 0.000 2.884 257 T HA 0.455 4.805 4.350 -0.000 0.000 0.298 257 T C 0.032 174.863 174.700 0.219 0.000 0.998 257 T CA -0.300 61.903 62.100 0.171 0.000 1.124 257 T CB 1.230 70.178 68.868 0.134 0.000 0.931 257 T HN 0.712 nan 8.240 nan 0.000 0.531 258 Y N 2.471 122.830 120.300 0.099 0.000 2.511 258 Y HA 0.242 4.792 4.550 -0.000 0.000 0.332 258 Y C 1.152 177.115 175.900 0.105 0.000 1.177 258 Y CA -0.569 57.591 58.100 0.100 0.000 1.422 258 Y CB 0.573 39.063 38.460 0.052 0.000 1.271 258 Y HN 0.784 nan 8.280 nan 0.000 0.550 259 R N 3.962 124.206 120.500 -0.427 0.000 2.772 259 R HA 0.350 4.690 4.340 -0.000 0.000 0.358 259 R C -0.020 176.012 176.300 -0.447 0.000 1.143 259 R CA 0.443 56.375 56.100 -0.281 0.000 1.153 259 R CB -0.391 29.872 30.300 -0.063 0.000 1.329 259 R HN 1.088 nan 8.270 nan 0.000 0.615 260 G N 0.386 108.685 108.800 -0.835 0.000 2.828 260 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.463 260 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.463 260 G C -1.023 173.699 174.900 -0.298 0.000 1.394 260 G CA -0.406 44.438 45.100 -0.426 0.000 0.862 260 G HN 0.547 nan 8.290 nan 0.000 0.540 261 A N -0.653 122.162 122.820 -0.009 0.000 2.515 261 A HA 1.051 5.371 4.320 -0.000 0.000 0.298 261 A C 0.566 178.189 177.584 0.065 0.000 1.059 261 A CA 0.604 52.702 52.037 0.102 0.000 0.698 261 A CB 1.484 20.610 19.000 0.211 0.000 1.289 261 A HN 2.452 nan 8.150 nan 0.000 0.404 262 G N -0.531 108.309 108.800 0.066 0.000 2.782 262 G HA2 0.482 4.442 3.960 -0.000 0.000 0.201 262 G HA3 0.482 4.442 3.960 -0.000 0.000 0.201 262 G C 0.707 175.635 174.900 0.047 0.000 1.374 262 G CA -0.466 44.659 45.100 0.043 0.000 1.039 262 G HN 0.621 nan 8.290 nan 0.000 0.576 263 L N -0.822 120.420 121.223 0.032 0.000 2.044 263 L HA 0.059 4.399 4.340 -0.000 0.000 0.205 263 L C 2.714 179.599 176.870 0.025 0.000 1.075 263 L CA 1.359 56.213 54.840 0.025 0.000 0.747 263 L CB -0.177 41.889 42.059 0.011 0.000 0.903 263 L HN 0.546 nan 8.230 nan 0.000 0.435 264 E N -1.076 119.135 120.200 0.018 0.000 2.389 264 E HA 0.158 4.508 4.350 -0.000 0.000 0.199 264 E C 0.699 177.300 176.600 0.003 0.000 0.978 264 E CA 0.218 56.620 56.400 0.005 0.000 0.912 264 E CB 0.728 30.422 29.700 -0.011 0.000 0.907 264 E HN 0.406 nan 8.360 nan 0.000 0.494 265 G N 0.711 109.522 108.800 0.019 0.000 2.725 265 G HA2 0.545 4.505 3.960 -0.000 0.000 0.288 265 G HA3 0.545 4.505 3.960 -0.000 0.000 0.288 265 G C -1.397 173.554 174.900 0.085 0.000 1.399 265 G CA -0.799 44.294 45.100 -0.012 0.000 0.859 265 G HN 0.102 nan 8.290 nan 0.000 0.479 266 F N -1.581 118.322 119.950 -0.077 0.000 2.613 266 F HA 0.899 5.426 4.527 -0.000 0.000 0.314 266 F C -0.274 175.441 175.800 -0.141 0.000 1.075 266 F CA -1.660 56.285 58.000 -0.091 0.000 0.945 266 F CB 1.765 40.750 39.000 -0.025 0.000 1.310 266 F HN 0.777 nan 8.300 nan 0.000 0.467 267 A N 3.135 125.917 122.820 -0.063 0.000 2.350 267 A HA 0.863 5.183 4.320 -0.000 0.000 0.324 267 A C -1.426 176.141 177.584 -0.028 0.000 1.118 267 A CA -0.838 51.107 52.037 -0.152 0.000 0.783 267 A CB 1.210 20.206 19.000 -0.007 0.000 1.236 267 A HN 0.864 nan 8.150 nan 0.000 0.457 268 L N 0.985 122.211 121.223 0.005 0.000 2.303 268 L HA 0.525 4.865 4.340 -0.000 0.000 0.266 268 L C -0.275 176.700 176.870 0.174 0.000 1.011 268 L CA -1.087 53.832 54.840 0.131 0.000 0.818 268 L CB 1.885 44.054 42.059 0.184 0.000 1.326 268 L HN 0.735 nan 8.230 nan 0.000 0.435 269 N N 0.974 119.786 118.700 0.186 0.000 2.621 269 N HA 0.309 5.049 4.740 -0.000 0.000 0.237 269 N C -1.429 174.132 175.510 0.085 0.000 0.997 269 N CA -0.275 52.863 53.050 0.146 0.000 0.918 269 N CB 1.113 39.702 38.487 0.169 0.000 1.122 269 N HN 0.263 nan 8.380 nan 0.000 0.510 270 V N 4.979 124.927 119.914 0.056 0.000 2.318 270 V HA 0.264 4.383 4.120 -0.000 0.000 0.271 270 V C 0.631 176.745 176.094 0.034 0.000 1.030 270 V CA -0.709 61.642 62.300 0.084 0.000 0.844 270 V CB 0.589 32.507 31.823 0.159 0.000 1.015 270 V HN 0.733 nan 8.190 nan 0.000 0.460 271 K N 4.019 124.437 120.400 0.030 0.000 3.016 271 K HA -0.283 4.037 4.320 -0.000 0.000 0.262 271 K C 1.208 177.789 176.600 -0.031 0.000 1.043 271 K CA 0.685 56.978 56.287 0.010 0.000 0.761 271 K CB -1.454 31.062 32.500 0.026 0.000 1.230 271 K HN 1.395 nan 8.250 nan 0.000 0.485 272 G N -1.303 107.451 108.800 -0.077 0.000 2.349 272 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.213 272 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.213 272 G C 0.268 174.985 174.900 -0.305 0.000 1.044 272 G CA 0.184 45.191 45.100 -0.154 0.000 0.633 272 G HN 0.851 nan 8.290 nan 0.000 0.506 273 A N -0.126 122.562 122.820 -0.219 0.000 2.332 273 A HA 0.676 4.996 4.320 -0.000 0.000 0.258 273 A C -0.479 176.918 177.584 -0.311 0.000 1.087 273 A CA -0.056 51.831 52.037 -0.250 0.000 0.802 273 A CB 0.277 19.220 19.000 -0.096 0.000 1.042 273 A HN 0.746 nan 8.150 nan 0.000 0.489 274 Y N 1.431 121.678 120.300 -0.088 0.000 2.353 274 Y HA 0.385 4.935 4.550 -0.000 0.000 0.340 274 Y C 0.043 175.743 175.900 -0.334 0.000 0.972 274 Y CA -1.039 56.941 58.100 -0.200 0.000 1.157 274 Y CB 0.847 39.154 38.460 -0.254 0.000 1.157 274 Y HN 0.305 nan 8.280 nan 0.000 0.495 275 I N 5.542 126.015 120.570 -0.163 0.000 2.336 275 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 275 I C 0.028 175.888 176.117 -0.428 0.000 0.991 275 I CA -1.288 59.814 61.300 -0.330 0.000 1.227 275 I CB 0.900 38.636 38.000 -0.440 0.000 1.366 275 I HN 0.482 nan 8.210 nan 0.000 0.466 276 I N 5.076 125.355 120.570 -0.485 0.000 2.354 276 I HA 0.556 4.726 4.170 -0.000 0.000 0.292 276 I C 0.632 176.388 176.117 -0.602 0.000 0.989 276 I CA -0.306 60.651 61.300 -0.571 0.000 1.188 276 I CB 1.904 39.615 38.000 -0.481 0.000 1.342 276 I HN 0.654 nan 8.210 nan 0.000 0.457 277 G N 4.093 112.221 108.800 -1.119 0.000 2.453 277 G HA2 0.229 4.189 3.960 -0.000 0.000 0.323 277 G HA3 0.229 4.189 3.960 -0.000 0.000 0.323 277 G C -0.887 173.572 174.900 -0.734 0.000 1.198 277 G CA -0.573 43.875 45.100 -1.086 0.000 0.959 277 G HN 0.547 nan 8.290 nan 0.000 0.482 278 N N 1.127 119.680 118.700 -0.244 0.000 2.475 278 N HA 0.015 4.755 4.740 -0.000 0.000 0.267 278 N C 1.467 176.978 175.510 0.002 0.000 1.169 278 N CA -0.340 52.553 53.050 -0.263 0.000 0.947 278 N CB 1.261 39.294 38.487 -0.756 0.000 1.061 278 N HN 0.448 nan 8.380 nan 0.000 0.466 279 I N 2.752 123.374 120.570 0.087 0.000 2.423 279 I HA -0.267 3.903 4.170 -0.000 0.000 0.254 279 I C 0.779 176.950 176.117 0.089 0.000 1.151 279 I CA 1.310 62.719 61.300 0.183 0.000 1.421 279 I CB 0.189 38.258 38.000 0.116 0.000 1.079 279 I HN 0.514 nan 8.210 nan 0.000 0.431 280 D N -0.243 120.164 120.400 0.011 0.000 2.269 280 D HA -0.154 4.486 4.640 -0.000 0.000 0.208 280 D C 1.674 178.104 176.300 0.218 0.000 0.963 280 D CA 0.929 54.968 54.000 0.065 0.000 0.864 280 D CB -0.279 40.546 40.800 0.042 0.000 0.936 280 D HN 0.495 nan 8.370 nan 0.000 0.505 281 H N -0.081 119.126 119.070 0.228 0.000 2.555 281 H HA 0.186 4.742 4.556 -0.000 0.000 0.269 281 H C 0.909 176.420 175.328 0.306 0.000 0.988 281 H CA 0.053 56.283 56.048 0.304 0.000 1.178 281 H CB -0.015 30.040 29.762 0.487 0.000 1.373 281 H HN 0.143 nan 8.280 nan 0.000 0.588 282 L N 1.618 122.998 121.223 0.262 0.000 2.399 282 L HA 0.287 4.627 4.340 -0.000 0.000 0.265 282 L C -1.866 175.043 176.870 0.066 0.000 1.089 282 L CA -2.059 52.832 54.840 0.084 0.000 0.802 282 L CB 0.841 42.791 42.059 -0.182 0.000 1.180 282 L HN -0.070 nan 8.230 nan 0.000 0.454 283 P HA 0.143 nan 4.420 nan 0.000 0.276 283 P C -2.204 175.087 177.300 -0.015 0.000 1.243 283 P CA -1.241 61.868 63.100 0.015 0.000 0.768 283 P CB 0.392 32.094 31.700 0.004 0.000 0.856 284 P HA -0.197 nan 4.420 nan 0.000 0.216 284 P C 1.190 178.477 177.300 -0.023 0.000 1.150 284 P CA 1.504 64.598 63.100 -0.010 0.000 0.843 284 P CB -0.041 31.662 31.700 0.005 0.000 0.787 285 E N -0.497 119.691 120.200 -0.019 0.000 2.171 285 E HA -0.238 4.112 4.350 -0.000 0.000 0.197 285 E C 2.135 178.708 176.600 -0.045 0.000 0.997 285 E CA 1.037 57.422 56.400 -0.025 0.000 0.810 285 E CB -0.283 29.406 29.700 -0.018 0.000 0.738 285 E HN 0.477 nan 8.360 nan 0.000 0.467 286 Q N 0.247 120.009 119.800 -0.064 0.000 2.089 286 Q HA -0.040 4.300 4.340 -0.000 0.000 0.195 286 Q C 2.464 178.378 176.000 -0.144 0.000 0.963 286 Q CA 0.359 56.099 55.803 -0.106 0.000 0.834 286 Q CB 0.007 28.671 28.738 -0.124 0.000 0.906 286 Q HN 0.285 nan 8.270 nan 0.000 0.452 287 L N 1.067 122.209 121.223 -0.135 0.000 2.030 287 L HA -0.351 3.989 4.340 -0.000 0.000 0.222 287 L C 2.340 179.159 176.870 -0.084 0.000 1.082 287 L CA 1.815 56.580 54.840 -0.124 0.000 0.785 287 L CB -0.427 41.594 42.059 -0.063 0.000 0.895 287 L HN 0.218 nan 8.230 nan 0.000 0.439 288 K N -0.273 120.093 120.400 -0.055 0.000 2.063 288 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 288 K C 1.954 178.527 176.600 -0.045 0.000 1.048 288 K CA 1.412 57.678 56.287 -0.034 0.000 0.928 288 K CB -0.205 32.280 32.500 -0.026 0.000 0.713 288 K HN 0.334 nan 8.250 nan 0.000 0.442 289 I N 0.863 121.392 120.570 -0.069 0.000 2.353 289 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 289 I C 0.317 176.374 176.117 -0.100 0.000 1.119 289 I CA 0.171 61.429 61.300 -0.071 0.000 1.417 289 I CB -0.090 37.867 38.000 -0.073 0.000 1.078 289 I HN 0.029 nan 8.210 nan 0.000 0.421 290 L N 3.006 124.118 121.223 -0.183 0.000 2.638 290 L HA 0.013 4.353 4.340 -0.000 0.000 0.273 290 L C 0.391 177.189 176.870 -0.121 0.000 1.147 290 L CA 1.022 55.673 54.840 -0.314 0.000 0.941 290 L CB -0.595 40.996 42.059 -0.780 0.000 1.251 290 L HN 0.060 nan 8.230 nan 0.000 0.479 291 K N 5.053 125.441 120.400 -0.021 0.000 2.087 291 K HA 0.449 4.769 4.320 -0.000 0.000 0.255 291 K C -2.277 174.469 176.600 0.243 0.000 0.988 291 K CA -1.828 54.518 56.287 0.099 0.000 0.915 291 K CB 0.395 32.926 32.500 0.051 0.000 1.043 291 K HN 0.228 nan 8.250 nan 0.000 0.457 292 P HA -0.007 nan 4.420 nan 0.000 0.268 292 P C 0.003 177.407 177.300 0.173 0.000 1.204 292 P CA 0.520 63.757 63.100 0.228 0.000 0.768 292 P CB 0.438 32.194 31.700 0.094 0.000 0.842 293 G N 2.582 111.496 108.800 0.190 0.000 2.291 293 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.271 293 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.271 293 G C 0.219 175.197 174.900 0.130 0.000 1.099 293 G CA -0.206 44.978 45.100 0.141 0.000 0.919 293 G HN 0.466 nan 8.290 nan 0.000 0.496 294 D N -0.176 120.321 120.400 0.162 0.000 2.407 294 D HA 0.207 4.847 4.640 -0.000 0.000 0.208 294 D C 0.848 177.198 176.300 0.082 0.000 1.083 294 D CA 0.538 54.593 54.000 0.092 0.000 0.844 294 D CB 0.220 41.040 40.800 0.033 0.000 0.967 294 D HN 0.784 nan 8.370 nan 0.000 0.506 295 K N 1.031 121.503 120.400 0.120 0.000 6.236 295 K HA -0.202 4.118 4.320 -0.000 0.000 0.607 295 K C -1.260 175.399 176.600 0.100 0.000 1.570 295 K CA 0.211 56.565 56.287 0.111 0.000 1.551 295 K CB -1.075 31.474 32.500 0.082 0.000 1.812 295 K HN 0.299 nan 8.250 nan 0.000 0.338 296 I N 3.313 123.966 120.570 0.138 0.000 2.545 296 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 296 I C -0.624 175.608 176.117 0.191 0.000 1.040 296 I CA -0.469 60.909 61.300 0.130 0.000 1.068 296 I CB 2.128 40.188 38.000 0.100 0.000 1.251 296 I HN 0.509 nan 8.210 nan 0.000 0.424 297 T N 7.126 121.782 114.554 0.170 0.000 2.733 297 T HA 0.419 4.769 4.350 -0.000 0.000 0.294 297 T C -1.137 173.725 174.700 0.270 0.000 0.956 297 T CA -0.224 61.994 62.100 0.198 0.000 0.987 297 T CB 0.047 68.984 68.868 0.116 0.000 0.920 297 T HN 0.379 nan 8.240 nan 0.000 0.470 298 F N 4.436 124.502 119.950 0.193 0.000 2.467 298 F HA 0.582 5.109 4.527 -0.000 0.000 0.336 298 F C -0.320 175.626 175.800 0.242 0.000 1.123 298 F CA -0.654 57.483 58.000 0.228 0.000 0.964 298 F CB 1.724 40.930 39.000 0.345 0.000 1.136 298 F HN 0.393 nan 8.300 nan 0.000 0.447 299 T N 6.347 120.580 114.554 -0.534 0.000 2.758 299 T HA 0.687 5.037 4.350 -0.000 0.000 0.285 299 T C 0.057 174.203 174.700 -0.924 0.000 0.981 299 T CA -0.389 61.388 62.100 -0.539 0.000 0.965 299 T CB 1.010 69.725 68.868 -0.255 0.000 0.927 299 T HN 0.824 nan 8.240 nan 0.000 0.448 300 A N 5.706 128.106 122.820 -0.700 0.000 2.386 300 A HA 0.643 4.963 4.320 -0.000 0.000 0.248 300 A C -2.133 175.313 177.584 -0.230 0.000 1.082 300 A CA -1.379 50.426 52.037 -0.387 0.000 0.789 300 A CB -0.154 18.867 19.000 0.034 0.000 1.025 300 A HN 0.532 nan 8.150 nan 0.000 0.490 301 P HA 0.338 nan 4.420 nan 0.000 0.281 301 P C -0.944 176.289 177.300 -0.111 0.000 1.249 301 P CA -0.373 62.610 63.100 -0.195 0.000 0.810 301 P CB 1.073 32.590 31.700 -0.305 0.000 1.008 302 K N 0.975 121.338 120.400 -0.062 0.000 2.469 302 K HA 0.694 5.014 4.320 -0.000 0.000 0.254 302 K C -1.771 174.842 176.600 0.022 0.000 0.939 302 K CA -0.932 55.349 56.287 -0.010 0.000 0.812 302 K CB 2.459 34.956 32.500 -0.005 0.000 1.301 302 K HN 0.512 nan 8.250 nan 0.000 0.433 303 A N 3.160 126.016 122.820 0.059 0.000 2.651 303 A HA 0.275 4.595 4.320 -0.000 0.000 0.290 303 A C -1.540 176.128 177.584 0.140 0.000 1.185 303 A CA -0.573 51.516 52.037 0.087 0.000 0.746 303 A CB 0.140 19.178 19.000 0.062 0.000 1.213 303 A HN 0.818 nan 8.150 nan 0.000 0.429 304 H N -0.000 119.121 119.070 0.086 0.000 2.511 304 H HA 0.476 5.032 4.556 -0.000 0.000 0.346 304 H C 0.787 176.260 175.328 0.241 0.000 1.128 304 H CA 0.655 56.769 56.048 0.111 0.000 1.342 304 H CB 0.903 30.688 29.762 0.038 0.000 1.470 304 H HN 0.776 nan 8.280 nan 0.000 0.546 305 H N 2.047 121.003 119.070 -0.189 0.000 2.604 305 H HA 0.131 4.687 4.556 -0.000 0.000 0.273 305 H C -0.113 175.343 175.328 0.213 0.000 0.971 305 H CA 0.638 56.703 56.048 0.028 0.000 1.249 305 H CB 0.196 29.908 29.762 -0.084 0.000 1.449 305 H HN 0.891 nan 8.280 nan 0.000 0.512 306 H N 0.000 119.089 119.070 0.031 0.000 2.539 306 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 306 H CA 0.000 56.117 56.048 0.115 0.000 1.023 306 H CB 0.000 29.820 29.762 0.097 0.000 1.292 306 H HN 0.000 nan 8.280 nan 0.000 0.496