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 1ikf_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQPGGSLKL ScATSGFTFS DYYMYWVRQN SEKRLEWVAF DATA SEQUENCE ISNGGGSAFY ADIVKGRFTI SRDNAKNTLY LQMSRLKSED TAMYYcTRHT DATA SEQUENCE LYDTLYGNYP VWFADWGQGT LVTVSAAKTT PPSVYPLAPG SAAQTNSMVT DATA SEQUENCE LGcLVKGYFP EPVTVTWNSG SLSSGVHTFP AVLQSDLYTL SSSVTVPSSS DATA SEQUENCE RPSETVTcNV AHPASSTKVD KKIVPRDC 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 0.000 176.654 176.600 0.091 0.000 1.382 1 E CA 0.000 56.434 56.400 0.057 0.000 0.976 1 E CB 0.000 29.730 29.700 0.050 0.000 0.812 2 V N 0.725 120.702 119.914 0.105 0.000 2.581 2 V HA 0.529 4.650 4.120 0.000 0.000 0.303 2 V C -0.621 175.579 176.094 0.177 0.000 1.041 2 V CA -0.612 61.804 62.300 0.193 0.000 0.907 2 V CB 1.622 33.471 31.823 0.044 0.000 0.994 2 V HN 0.512 nan 8.190 nan 0.000 0.442 3 K N 4.839 125.372 120.400 0.222 0.000 2.426 3 K HA 0.557 4.877 4.320 0.000 0.000 0.254 3 K C -1.971 174.733 176.600 0.174 0.000 0.936 3 K CA -0.673 55.700 56.287 0.143 0.000 0.801 3 K CB 1.437 33.979 32.500 0.071 0.000 1.139 3 K HN 0.420 nan 8.250 nan 0.000 0.424 4 L N 4.855 126.171 121.223 0.156 0.000 2.325 4 L HA 0.476 4.817 4.340 0.000 0.000 0.281 4 L C -0.691 176.240 176.870 0.102 0.000 1.004 4 L CA -0.924 53.999 54.840 0.139 0.000 0.823 4 L CB 1.444 43.596 42.059 0.157 0.000 1.236 4 L HN 0.376 nan 8.230 nan 0.000 0.415 5 V N 3.440 123.388 119.914 0.056 0.000 2.443 5 V HA 0.365 4.485 4.120 0.000 0.000 0.293 5 V C -0.360 175.772 176.094 0.063 0.000 1.021 5 V CA -0.655 61.680 62.300 0.059 0.000 0.848 5 V CB 2.386 34.227 31.823 0.029 0.000 0.998 5 V HN 0.701 nan 8.190 nan 0.000 0.424 6 E N 2.923 123.187 120.200 0.108 0.000 2.204 6 E HA 0.734 5.084 4.350 0.000 0.000 0.276 6 E C -0.233 176.435 176.600 0.114 0.000 0.974 6 E CA -0.360 56.138 56.400 0.163 0.000 0.815 6 E CB 1.850 31.721 29.700 0.285 0.000 1.119 6 E HN 0.745 nan 8.360 nan 0.000 0.393 7 S N 0.331 116.095 115.700 0.107 0.000 2.704 7 S HA 0.833 5.303 4.470 0.000 0.000 0.296 7 S C 0.695 175.319 174.600 0.039 0.000 1.138 7 S CA -0.305 57.928 58.200 0.055 0.000 0.875 7 S CB 1.767 64.987 63.200 0.035 0.000 1.151 7 S HN 0.932 nan 8.310 nan 0.000 0.500 8 G N -0.639 108.158 108.800 -0.005 0.000 2.255 8 G HA2 0.064 4.024 3.960 0.000 0.000 0.196 8 G HA3 0.064 4.024 3.960 0.000 0.000 0.196 8 G C 0.565 175.415 174.900 -0.083 0.000 0.998 8 G CA 0.002 45.076 45.100 -0.043 0.000 0.656 8 G HN 1.379 nan 8.290 nan 0.000 0.490 9 G N -0.366 108.391 108.800 -0.072 0.000 2.621 9 G HA2 0.801 4.761 3.960 0.000 0.000 0.271 9 G HA3 0.801 4.761 3.960 0.000 0.000 0.271 9 G C 0.571 175.421 174.900 -0.082 0.000 1.236 9 G CA 0.779 45.828 45.100 -0.085 0.000 0.958 9 G HN 1.791 nan 8.290 nan 0.000 0.512 10 G N -1.820 106.932 108.800 -0.080 0.000 2.369 10 G HA2 0.278 4.238 3.960 0.000 0.000 0.293 10 G HA3 0.278 4.238 3.960 0.000 0.000 0.293 10 G C -1.103 173.759 174.900 -0.063 0.000 1.301 10 G CA -0.882 44.168 45.100 -0.083 0.000 0.913 10 G HN 0.747 nan 8.290 nan 0.000 0.540 11 L N 0.281 121.478 121.223 -0.045 0.000 2.397 11 L HA 0.609 4.950 4.340 0.000 0.000 0.271 11 L C 0.448 177.323 176.870 0.008 0.000 1.148 11 L CA -0.514 54.328 54.840 0.004 0.000 0.825 11 L CB 1.152 43.245 42.059 0.057 0.000 1.117 11 L HN 0.829 nan 8.230 nan 0.000 0.456 12 V N 0.808 120.737 119.914 0.024 0.000 2.888 12 V HA 0.406 4.526 4.120 0.000 0.000 0.309 12 V C -0.518 175.600 176.094 0.041 0.000 1.114 12 V CA -1.132 61.175 62.300 0.012 0.000 0.940 12 V CB 1.581 33.389 31.823 -0.024 0.000 1.021 12 V HN 0.649 nan 8.190 nan 0.000 0.426 13 Q N 2.992 122.813 119.800 0.035 0.000 2.392 13 Q HA 0.321 4.661 4.340 0.000 0.000 0.262 13 Q C -2.356 173.665 176.000 0.035 0.000 1.003 13 Q CA -1.398 54.430 55.803 0.041 0.000 0.888 13 Q CB 1.432 30.187 28.738 0.028 0.000 1.260 13 Q HN 0.622 nan 8.270 nan 0.000 0.435 14 P HA -0.094 nan 4.420 nan 0.000 0.264 14 P C 0.440 177.755 177.300 0.025 0.000 1.183 14 P CA 1.115 64.237 63.100 0.038 0.000 0.763 14 P CB 0.349 32.072 31.700 0.039 0.000 0.807 15 G N 1.443 110.258 108.800 0.024 0.000 2.217 15 G HA2 -0.177 3.783 3.960 0.000 0.000 0.246 15 G HA3 -0.177 3.783 3.960 0.000 0.000 0.246 15 G C 0.566 175.468 174.900 0.005 0.000 0.990 15 G CA 0.044 45.152 45.100 0.014 0.000 0.627 15 G HN 0.898 nan 8.290 nan 0.000 0.522 16 G N -0.501 108.299 108.800 0.001 0.000 2.535 16 G HA2 0.643 4.603 3.960 0.000 0.000 0.282 16 G HA3 0.643 4.603 3.960 0.000 0.000 0.282 16 G C -0.065 174.812 174.900 -0.039 0.000 1.350 16 G CA 0.668 45.758 45.100 -0.018 0.000 1.039 16 G HN 1.171 nan 8.290 nan 0.000 0.509 17 S N -1.287 114.374 115.700 -0.064 0.000 2.541 17 S HA 0.651 5.121 4.470 0.000 0.000 0.280 17 S C -1.189 173.334 174.600 -0.128 0.000 1.112 17 S CA -0.431 57.707 58.200 -0.103 0.000 0.925 17 S CB 1.898 65.045 63.200 -0.089 0.000 1.067 17 S HN 0.694 nan 8.310 nan 0.000 0.479 18 L N 1.520 122.628 121.223 -0.192 0.000 2.479 18 L HA 0.745 5.085 4.340 0.000 0.000 0.255 18 L C -1.647 175.075 176.870 -0.247 0.000 1.026 18 L CA -0.406 54.316 54.840 -0.198 0.000 0.842 18 L CB 2.073 44.002 42.059 -0.216 0.000 1.444 18 L HN 0.729 nan 8.230 nan 0.000 0.409 19 K N 3.058 123.337 120.400 -0.202 0.000 2.541 19 K HA 0.646 4.966 4.320 0.000 0.000 0.250 19 K C -1.873 174.647 176.600 -0.133 0.000 0.950 19 K CA -0.538 55.641 56.287 -0.180 0.000 0.805 19 K CB 1.154 33.581 32.500 -0.122 0.000 1.166 19 K HN 0.665 nan 8.250 nan 0.000 0.430 20 L N 2.443 123.554 121.223 -0.186 0.000 2.352 20 L HA 0.556 4.896 4.340 0.000 0.000 0.269 20 L C -0.052 176.918 176.870 0.166 0.000 1.034 20 L CA -0.880 53.895 54.840 -0.108 0.000 0.806 20 L CB 1.862 43.683 42.059 -0.398 0.000 1.244 20 L HN 0.761 nan 8.230 nan 0.000 0.447 21 S N -0.417 115.420 115.700 0.228 0.000 2.634 21 S HA 0.599 5.069 4.470 0.000 0.000 0.296 21 S C -0.970 173.756 174.600 0.210 0.000 1.104 21 S CA -0.833 57.481 58.200 0.191 0.000 0.920 21 S CB 2.073 65.353 63.200 0.134 0.000 1.111 21 S HN 0.726 nan 8.310 nan 0.000 0.493 22 c N 1.935 120.542 118.600 0.012 0.000 2.660 22 c HA 0.765 5.335 4.570 0.000 0.000 0.336 22 c C 0.180 174.167 174.090 -0.172 0.000 1.058 22 c CA -0.255 56.051 56.329 -0.037 0.000 1.368 22 c CB -0.786 41.640 42.510 -0.141 0.000 1.884 22 c HN 1.177 nan 8.230 nan 0.000 0.454 23 A N 4.957 127.695 122.820 -0.137 0.000 2.404 23 A HA 0.618 4.938 4.320 0.000 0.000 0.273 23 A C 0.589 178.057 177.584 -0.192 0.000 1.144 23 A CA 0.403 52.322 52.037 -0.197 0.000 0.806 23 A CB 0.127 19.055 19.000 -0.120 0.000 1.080 23 A HN 1.341 nan 8.150 nan 0.000 0.509 24 T N 0.588 114.939 114.554 -0.338 0.000 2.792 24 T HA 0.710 5.060 4.350 0.000 0.000 0.280 24 T C -0.152 174.263 174.700 -0.474 0.000 0.990 24 T CA -0.087 61.827 62.100 -0.310 0.000 0.960 24 T CB 1.074 69.765 68.868 -0.294 0.000 0.939 24 T HN 1.184 nan 8.240 nan 0.000 0.439 25 S N 1.202 116.715 115.700 -0.313 0.000 2.627 25 S HA 0.826 5.296 4.470 0.000 0.000 0.283 25 S C 0.820 175.334 174.600 -0.143 0.000 1.127 25 S CA -0.377 57.644 58.200 -0.299 0.000 0.863 25 S CB 1.227 64.336 63.200 -0.152 0.000 1.121 25 S HN 2.195 nan 8.310 nan 0.000 0.479 26 G N 0.041 108.782 108.800 -0.098 0.000 2.141 26 G HA2 -0.073 3.887 3.960 0.000 0.000 0.242 26 G HA3 -0.073 3.887 3.960 0.000 0.000 0.242 26 G C -0.250 174.757 174.900 0.180 0.000 0.982 26 G CA 0.433 45.566 45.100 0.056 0.000 0.662 26 G HN 1.947 nan 8.290 nan 0.000 0.527 27 F N -2.515 117.421 119.950 -0.024 0.000 2.703 27 F HA 0.678 5.205 4.527 0.000 0.000 0.308 27 F C -0.205 175.632 175.800 0.062 0.000 1.126 27 F CA -0.987 56.996 58.000 -0.030 0.000 0.959 27 F CB 0.546 39.418 39.000 -0.212 0.000 1.297 27 F HN -0.005 nan 8.300 nan 0.000 0.441 28 T N 3.721 118.480 114.554 0.342 0.000 2.987 28 T HA 0.070 4.420 4.350 0.000 0.000 0.288 28 T C 0.816 175.786 174.700 0.450 0.000 0.981 28 T CA -0.029 62.239 62.100 0.279 0.000 1.031 28 T CB -0.464 68.553 68.868 0.248 0.000 0.976 28 T HN 0.606 nan 8.240 nan 0.000 0.612 29 F N 3.525 123.518 119.950 0.072 0.000 2.111 29 F HA -0.268 4.259 4.527 0.000 0.000 0.300 29 F C 2.256 178.195 175.800 0.232 0.000 1.088 29 F CA 1.930 60.013 58.000 0.137 0.000 1.243 29 F CB -0.595 38.338 39.000 -0.111 0.000 0.996 29 F HN 0.513 nan 8.300 nan 0.000 0.483 30 S N -0.570 115.201 115.700 0.117 0.000 2.493 30 S HA -0.164 4.307 4.470 0.000 0.000 0.243 30 S C 1.079 175.646 174.600 -0.055 0.000 0.991 30 S CA 1.241 59.416 58.200 -0.042 0.000 0.957 30 S CB -0.378 62.838 63.200 0.028 0.000 0.756 30 S HN 0.483 nan 8.310 nan 0.000 0.521 31 D N -0.434 120.006 120.400 0.067 0.000 2.369 31 D HA 0.210 4.850 4.640 0.000 0.000 0.211 31 D C -0.554 175.557 176.300 -0.315 0.000 1.077 31 D CA 0.148 54.093 54.000 -0.092 0.000 0.842 31 D CB 0.140 40.894 40.800 -0.077 0.000 0.947 31 D HN 0.379 nan 8.370 nan 0.000 0.509 32 Y N -0.271 119.998 120.300 -0.051 0.000 2.429 32 Y HA 0.323 4.873 4.550 0.000 0.000 0.342 32 Y C -0.040 175.689 175.900 -0.285 0.000 1.004 32 Y CA -1.149 56.907 58.100 -0.074 0.000 1.075 32 Y CB 0.900 39.435 38.460 0.125 0.000 1.214 32 Y HN -0.202 nan 8.280 nan 0.000 0.455 33 Y N 2.717 122.622 120.300 -0.657 0.000 2.336 33 Y HA 0.279 4.829 4.550 0.000 0.000 0.331 33 Y C 0.046 175.772 175.900 -0.291 0.000 1.211 33 Y CA -0.385 57.393 58.100 -0.536 0.000 1.346 33 Y CB 0.608 38.663 38.460 -0.675 0.000 1.271 33 Y HN 0.351 nan 8.280 nan 0.000 0.538 34 M N 3.331 122.740 119.600 -0.318 0.000 2.508 34 M HA 0.386 4.866 4.480 0.000 0.000 0.327 34 M C -1.403 174.637 176.300 -0.433 0.000 1.160 34 M CA -1.167 54.027 55.300 -0.176 0.000 0.980 34 M CB 1.479 34.027 32.600 -0.086 0.000 1.693 34 M HN 0.537 nan 8.290 nan 0.000 0.452 35 Y N -0.737 119.574 120.300 0.018 0.000 2.553 35 Y HA 0.529 5.080 4.550 0.000 0.000 0.347 35 Y C -1.226 174.715 175.900 0.070 0.000 1.019 35 Y CA -0.776 57.457 58.100 0.221 0.000 1.032 35 Y CB 1.671 40.369 38.460 0.396 0.000 1.284 35 Y HN 0.641 nan 8.280 nan 0.000 0.466 36 W N 1.390 122.988 121.300 0.496 0.000 2.573 36 W HA 0.783 5.443 4.660 0.000 0.000 0.326 36 W C -1.175 175.553 176.519 0.348 0.000 1.049 36 W CA -0.698 56.876 57.345 0.382 0.000 1.220 36 W CB 1.739 31.407 29.460 0.347 0.000 1.373 36 W HN 0.159 nan 8.180 nan 0.000 0.507 37 V N 3.731 123.924 119.914 0.465 0.000 2.914 37 V HA 0.673 4.793 4.120 0.000 0.000 0.314 37 V C -0.291 175.967 176.094 0.274 0.000 1.084 37 V CA -1.299 61.152 62.300 0.251 0.000 0.963 37 V CB 2.138 33.908 31.823 -0.088 0.000 1.025 37 V HN 0.597 nan 8.190 nan 0.000 0.432 38 R N 2.655 123.224 120.500 0.116 0.000 2.740 38 R HA 0.794 5.134 4.340 0.000 0.000 0.273 38 R C -1.433 174.885 176.300 0.030 0.000 0.998 38 R CA -0.898 55.141 56.100 -0.100 0.000 0.900 38 R CB 2.445 32.404 30.300 -0.568 0.000 1.223 38 R HN 0.656 nan 8.270 nan 0.000 0.466 39 Q N 2.102 121.927 119.800 0.043 0.000 2.289 39 Q HA 0.249 4.589 4.340 0.000 0.000 0.270 39 Q C -1.415 174.618 176.000 0.055 0.000 1.038 39 Q CA -0.833 55.031 55.803 0.103 0.000 0.812 39 Q CB 2.048 30.917 28.738 0.219 0.000 1.300 39 Q HN 0.855 nan 8.270 nan 0.000 0.427 40 N N 0.409 119.140 118.700 0.053 0.000 2.476 40 N HA 0.178 4.918 4.740 0.000 0.000 0.287 40 N C 0.676 176.228 175.510 0.069 0.000 1.262 40 N CA 0.132 53.216 53.050 0.056 0.000 0.980 40 N CB 0.342 38.861 38.487 0.053 0.000 1.163 40 N HN 0.546 nan 8.380 nan 0.000 0.592 41 S N -1.323 114.422 115.700 0.075 0.000 2.419 41 S HA -0.162 4.308 4.470 0.000 0.000 0.235 41 S C 0.955 175.596 174.600 0.070 0.000 1.019 41 S CA 1.035 59.283 58.200 0.080 0.000 0.982 41 S CB -0.676 62.578 63.200 0.091 0.000 0.789 41 S HN 0.710 nan 8.310 nan 0.000 0.490 42 E N 0.856 121.094 120.200 0.062 0.000 2.494 42 E HA 0.092 4.442 4.350 0.000 0.000 0.193 42 E C -0.187 176.443 176.600 0.050 0.000 1.074 42 E CA -0.202 56.230 56.400 0.053 0.000 0.867 42 E CB 0.023 29.752 29.700 0.049 0.000 0.924 42 E HN 0.161 nan 8.360 nan 0.000 0.502 43 K N 0.188 120.622 120.400 0.056 0.000 3.274 43 K HA -0.184 4.136 4.320 0.000 0.000 0.300 43 K C -0.529 176.100 176.600 0.049 0.000 1.230 43 K CA 0.683 57.002 56.287 0.054 0.000 0.884 43 K CB -1.515 31.010 32.500 0.041 0.000 1.242 43 K HN 0.139 nan 8.250 nan 0.000 0.467 44 R N 0.523 121.054 120.500 0.051 0.000 2.340 44 R HA 0.338 4.679 4.340 0.000 0.000 0.300 44 R C 0.736 177.072 176.300 0.060 0.000 1.069 44 R CA -0.488 55.642 56.100 0.050 0.000 0.984 44 R CB 0.454 30.783 30.300 0.049 0.000 1.003 44 R HN 0.097 nan 8.270 nan 0.000 0.459 45 L N 1.878 123.138 121.223 0.061 0.000 2.325 45 L HA 0.364 4.704 4.340 0.000 0.000 0.279 45 L C 0.369 177.288 176.870 0.083 0.000 1.054 45 L CA -0.148 54.740 54.840 0.080 0.000 0.804 45 L CB 1.156 43.260 42.059 0.075 0.000 1.200 45 L HN 0.507 nan 8.230 nan 0.000 0.436 46 E N 1.598 121.853 120.200 0.091 0.000 2.275 46 E HA 0.167 4.518 4.350 0.000 0.000 0.270 46 E C -1.809 174.887 176.600 0.161 0.000 0.882 46 E CA -0.776 55.694 56.400 0.115 0.000 0.758 46 E CB 1.510 31.254 29.700 0.073 0.000 1.195 46 E HN 0.445 nan 8.360 nan 0.000 0.419 47 W N 6.297 127.675 121.300 0.130 0.000 2.287 47 W HA 0.293 4.954 4.660 0.000 0.000 0.313 47 W C -0.053 176.667 176.519 0.334 0.000 1.267 47 W CA -0.287 57.205 57.345 0.246 0.000 1.201 47 W CB 0.938 30.633 29.460 0.392 0.000 1.196 47 W HN 0.370 nan 8.180 nan 0.000 0.536 48 V N 2.824 122.467 119.914 -0.452 0.000 3.048 48 V HA 0.632 4.752 4.120 0.000 0.000 0.241 48 V C 0.739 176.485 176.094 -0.581 0.000 1.129 48 V CA 0.525 62.591 62.300 -0.390 0.000 1.128 48 V CB -1.148 30.756 31.823 0.135 0.000 0.849 48 V HN 0.866 nan 8.190 nan 0.000 0.475 49 A N 0.542 123.187 122.820 -0.291 0.000 2.586 49 A HA 0.826 5.147 4.320 0.000 0.000 0.290 49 A C -1.611 176.352 177.584 0.632 0.000 1.086 49 A CA -0.379 51.695 52.037 0.062 0.000 0.665 49 A CB 1.521 20.607 19.000 0.142 0.000 1.279 49 A HN 1.052 nan 8.150 nan 0.000 0.423 50 F N -0.830 119.311 119.950 0.317 0.000 2.619 50 F HA 0.869 5.396 4.527 0.000 0.000 0.308 50 F C -1.233 174.451 175.800 -0.193 0.000 1.097 50 F CA -1.207 56.750 58.000 -0.072 0.000 0.953 50 F CB 1.278 40.063 39.000 -0.358 0.000 1.287 50 F HN 0.677 nan 8.300 nan 0.000 0.446 51 I N 2.730 123.289 120.570 -0.018 0.000 2.582 51 I HA 0.524 4.694 4.170 0.000 0.000 0.292 51 I C -0.485 175.410 176.117 -0.371 0.000 1.066 51 I CA -0.757 60.485 61.300 -0.097 0.000 1.053 51 I CB 2.402 40.364 38.000 -0.063 0.000 1.241 51 I HN 0.964 nan 8.210 nan 0.000 0.421 52 S N 5.179 120.572 115.700 -0.512 0.000 2.579 52 S HA 0.051 4.521 4.470 0.000 0.000 0.275 52 S C 1.212 175.314 174.600 -0.830 0.000 1.345 52 S CA -0.366 57.108 58.200 -1.209 0.000 1.031 52 S CB 0.773 63.495 63.200 -0.797 0.000 0.892 52 S HN 0.798 nan 8.310 nan 0.000 0.529 53 N N 2.578 120.739 118.700 -0.898 0.000 2.094 53 N HA -0.163 4.577 4.740 0.000 0.000 0.191 53 N C 1.671 176.972 175.510 -0.350 0.000 1.023 53 N CA 1.925 54.664 53.050 -0.517 0.000 0.857 53 N CB -1.518 36.742 38.487 -0.378 0.000 1.013 53 N HN 0.777 nan 8.380 nan 0.000 0.426 54 G N -0.734 107.890 108.800 -0.293 0.000 2.432 54 G HA2 0.150 4.110 3.960 0.000 0.000 0.219 54 G HA3 0.150 4.110 3.960 0.000 0.000 0.219 54 G C 1.227 176.043 174.900 -0.141 0.000 1.135 54 G CA 1.367 46.362 45.100 -0.176 0.000 0.767 54 G HN 0.867 nan 8.290 nan 0.000 0.550 55 G N -1.233 107.467 108.800 -0.166 0.000 2.259 55 G HA2 -0.130 3.831 3.960 0.000 0.000 0.217 55 G HA3 -0.130 3.831 3.960 0.000 0.000 0.217 55 G C 1.430 176.290 174.900 -0.067 0.000 1.001 55 G CA 0.850 45.896 45.100 -0.090 0.000 0.627 55 G HN 1.076 nan 8.290 nan 0.000 0.501 56 G N 0.560 109.312 108.800 -0.079 0.000 2.511 56 G HA2 0.186 4.146 3.960 0.000 0.000 0.216 56 G HA3 0.186 4.146 3.960 0.000 0.000 0.216 56 G C 0.874 175.755 174.900 -0.032 0.000 1.218 56 G CA 1.778 46.850 45.100 -0.046 0.000 0.788 56 G HN 1.206 nan 8.290 nan 0.000 0.560 57 S N 0.047 115.719 115.700 -0.047 0.000 2.475 57 S HA 0.704 5.174 4.470 0.000 0.000 0.298 57 S C -0.237 174.333 174.600 -0.051 0.000 1.119 57 S CA -0.234 57.958 58.200 -0.013 0.000 1.085 57 S CB 1.867 65.099 63.200 0.053 0.000 1.028 57 S HN 0.698 nan 8.310 nan 0.000 0.489 58 A N 2.652 125.419 122.820 -0.089 0.000 2.343 58 A HA 0.809 5.129 4.320 0.000 0.000 0.316 58 A C -1.277 176.044 177.584 -0.440 0.000 1.104 58 A CA -0.536 51.364 52.037 -0.228 0.000 0.768 58 A CB 0.660 19.594 19.000 -0.109 0.000 1.213 58 A HN 0.686 nan 8.150 nan 0.000 0.456 59 F N 1.945 121.292 119.950 -1.004 0.000 2.532 59 F HA 0.783 5.310 4.527 0.000 0.000 0.321 59 F C -1.487 173.828 175.800 -0.808 0.000 1.089 59 F CA -0.926 56.532 58.000 -0.904 0.000 0.926 59 F CB 1.563 39.719 39.000 -1.406 0.000 1.168 59 F HN 0.546 nan 8.300 nan 0.000 0.459 60 Y N 2.864 123.076 120.300 -0.147 0.000 2.499 60 Y HA 0.679 5.229 4.550 0.000 0.000 0.347 60 Y C -0.003 175.848 175.900 -0.082 0.000 0.987 60 Y CA -1.286 56.747 58.100 -0.112 0.000 1.044 60 Y CB 1.705 40.060 38.460 -0.174 0.000 1.245 60 Y HN 0.772 nan 8.280 nan 0.000 0.461 61 A N 2.129 124.873 122.820 -0.128 0.000 2.409 61 A HA 0.158 4.478 4.320 0.000 0.000 0.262 61 A C 0.950 178.535 177.584 0.003 0.000 1.113 61 A CA -0.340 51.667 52.037 -0.050 0.000 0.790 61 A CB 0.101 18.965 19.000 -0.227 0.000 1.046 61 A HN 0.938 nan 8.150 nan 0.000 0.496 62 D N 1.822 122.255 120.400 0.055 0.000 2.154 62 D HA -0.268 4.372 4.640 0.000 0.000 0.190 62 D C 1.802 178.066 176.300 -0.062 0.000 1.003 62 D CA 2.432 56.434 54.000 0.004 0.000 0.849 62 D CB -0.317 40.506 40.800 0.039 0.000 0.942 62 D HN 0.821 nan 8.370 nan 0.000 0.446 63 I N -0.706 119.824 120.570 -0.066 0.000 2.761 63 I HA -0.176 3.994 4.170 0.000 0.000 0.266 63 I C 1.851 177.812 176.117 -0.260 0.000 1.239 63 I CA 0.953 62.179 61.300 -0.123 0.000 1.451 63 I CB -0.315 37.631 38.000 -0.089 0.000 1.096 63 I HN -0.039 nan 8.210 nan 0.000 0.465 64 V N -2.964 116.747 119.914 -0.337 0.000 3.398 64 V HA 0.284 4.404 4.120 0.000 0.000 0.298 64 V C 0.905 176.719 176.094 -0.467 0.000 1.496 64 V CA -0.461 61.460 62.300 -0.633 0.000 1.044 64 V CB -0.575 30.697 31.823 -0.919 0.000 0.880 64 V HN 0.215 nan 8.190 nan 0.000 0.443 65 K N 1.692 121.911 120.400 -0.302 0.000 2.419 65 K HA 0.412 4.732 4.320 0.000 0.000 0.282 65 K C 1.306 177.722 176.600 -0.307 0.000 1.056 65 K CA 1.254 57.347 56.287 -0.322 0.000 1.035 65 K CB 0.146 32.557 32.500 -0.150 0.000 0.921 65 K HN 0.795 nan 8.250 nan 0.000 0.472 66 G N 4.031 112.608 108.800 -0.371 0.000 2.259 66 G HA2 -0.258 3.703 3.960 0.000 0.000 0.217 66 G HA3 -0.258 3.703 3.960 0.000 0.000 0.217 66 G C 0.903 175.701 174.900 -0.170 0.000 1.001 66 G CA 0.119 45.083 45.100 -0.227 0.000 0.627 66 G HN 0.673 nan 8.290 nan 0.000 0.501 67 R N -1.046 119.348 120.500 -0.176 0.000 2.221 67 R HA 0.391 4.731 4.340 0.000 0.000 0.195 67 R C 0.077 176.492 176.300 0.191 0.000 0.956 67 R CA 0.367 56.456 56.100 -0.020 0.000 1.064 67 R CB 0.354 30.629 30.300 -0.041 0.000 1.049 67 R HN 0.253 nan 8.270 nan 0.000 0.534 68 F N 1.129 120.930 119.950 -0.248 0.000 2.469 68 F HA 0.396 4.923 4.527 0.000 0.000 0.332 68 F C 0.226 175.875 175.800 -0.252 0.000 1.103 68 F CA -1.373 56.509 58.000 -0.197 0.000 0.979 68 F CB 1.814 40.748 39.000 -0.110 0.000 1.137 68 F HN -0.275 nan 8.300 nan 0.000 0.463 69 T N 4.510 119.111 114.554 0.078 0.000 2.823 69 T HA 0.599 4.950 4.350 0.000 0.000 0.279 69 T C -0.365 174.486 174.700 0.251 0.000 0.998 69 T CA -0.457 61.718 62.100 0.126 0.000 0.994 69 T CB 1.940 70.840 68.868 0.054 0.000 0.960 69 T HN 0.522 nan 8.240 nan 0.000 0.448 70 I N 2.610 123.413 120.570 0.388 0.000 2.525 70 I HA 0.717 4.887 4.170 0.000 0.000 0.301 70 I C -0.418 175.861 176.117 0.270 0.000 0.992 70 I CA -0.170 61.334 61.300 0.340 0.000 1.162 70 I CB 1.257 39.465 38.000 0.346 0.000 1.332 70 I HN 0.866 nan 8.210 nan 0.000 0.458 71 S N 6.132 122.020 115.700 0.313 0.000 2.588 71 S HA 0.696 5.166 4.470 0.000 0.000 0.269 71 S C -1.155 173.650 174.600 0.342 0.000 1.157 71 S CA -1.123 57.243 58.200 0.276 0.000 0.824 71 S CB 1.936 65.286 63.200 0.250 0.000 1.126 71 S HN 0.889 nan 8.310 nan 0.000 0.464 72 R N 0.055 120.725 120.500 0.282 0.000 2.740 72 R HA 0.650 4.990 4.340 0.000 0.000 0.273 72 R C -2.063 174.424 176.300 0.312 0.000 0.998 72 R CA -0.767 55.520 56.100 0.312 0.000 0.900 72 R CB 1.677 32.119 30.300 0.237 0.000 1.223 72 R HN 0.671 nan 8.270 nan 0.000 0.466 73 D N 1.550 122.148 120.400 0.330 0.000 2.464 73 D HA 0.150 4.790 4.640 0.000 0.000 0.243 73 D C -0.339 176.124 176.300 0.272 0.000 1.104 73 D CA -0.464 53.688 54.000 0.253 0.000 0.883 73 D CB 1.090 42.030 40.800 0.232 0.000 1.050 73 D HN 0.485 nan 8.370 nan 0.000 0.524 74 N N 2.216 121.080 118.700 0.272 0.000 2.223 74 N HA -0.137 4.603 4.740 0.000 0.000 0.185 74 N C 1.662 177.299 175.510 0.213 0.000 1.016 74 N CA 0.847 54.089 53.050 0.321 0.000 0.863 74 N CB 0.046 38.620 38.487 0.144 0.000 0.983 74 N HN 0.541 nan 8.380 nan 0.000 0.429 75 A N 0.598 123.490 122.820 0.121 0.000 2.015 75 A HA -0.054 4.266 4.320 0.000 0.000 0.219 75 A C 1.816 179.415 177.584 0.026 0.000 1.163 75 A CA 1.241 53.317 52.037 0.065 0.000 0.646 75 A CB -0.043 18.987 19.000 0.050 0.000 0.806 75 A HN 0.219 nan 8.150 nan 0.000 0.448 76 K N -1.027 119.374 120.400 0.002 0.000 2.387 76 K HA 0.182 4.502 4.320 0.000 0.000 0.203 76 K C -0.324 176.147 176.600 -0.215 0.000 1.030 76 K CA 0.068 56.313 56.287 -0.071 0.000 1.099 76 K CB 0.103 32.584 32.500 -0.033 0.000 0.863 76 K HN 0.567 nan 8.250 nan 0.000 0.529 77 N N 1.138 119.636 118.700 -0.337 0.000 2.725 77 N HA -0.146 4.594 4.740 0.000 0.000 0.249 77 N C -1.017 173.841 175.510 -1.086 0.000 1.103 77 N CA 0.560 53.094 53.050 -0.860 0.000 0.707 77 N CB -0.854 37.320 38.487 -0.522 0.000 1.043 77 N HN 0.094 nan 8.380 nan 0.000 0.553 78 T N 1.000 115.080 114.554 -0.789 0.000 2.841 78 T HA 0.549 4.900 4.350 0.000 0.000 0.283 78 T C -0.329 174.058 174.700 -0.522 0.000 1.000 78 T CA -0.588 61.144 62.100 -0.614 0.000 0.977 78 T CB 2.616 71.247 68.868 -0.396 0.000 0.979 78 T HN 0.162 nan 8.240 nan 0.000 0.446 79 L N 3.416 124.381 121.223 -0.430 0.000 2.342 79 L HA 0.701 5.041 4.340 0.000 0.000 0.271 79 L C -1.793 174.920 176.870 -0.262 0.000 1.008 79 L CA -0.724 54.031 54.840 -0.142 0.000 0.818 79 L CB 1.527 43.662 42.059 0.126 0.000 1.296 79 L HN 0.682 nan 8.230 nan 0.000 0.427 80 Y N 3.457 124.002 120.300 0.409 0.000 2.536 80 Y HA 0.556 5.106 4.550 0.000 0.000 0.347 80 Y C -0.364 175.734 175.900 0.330 0.000 1.000 80 Y CA -0.849 57.463 58.100 0.354 0.000 1.051 80 Y CB 2.232 40.781 38.460 0.149 0.000 1.259 80 Y HN 0.403 nan 8.280 nan 0.000 0.468 81 L N 2.841 124.115 121.223 0.084 0.000 2.406 81 L HA 0.390 4.731 4.340 0.000 0.000 0.270 81 L C -1.171 175.525 176.870 -0.291 0.000 0.982 81 L CA -0.841 53.807 54.840 -0.320 0.000 0.843 81 L CB 1.626 43.009 42.059 -1.127 0.000 1.225 81 L HN 0.644 nan 8.230 nan 0.000 0.412 82 Q N 5.083 124.779 119.800 -0.172 0.000 2.274 82 Q HA 0.445 4.786 4.340 0.000 0.000 0.256 82 Q C -1.119 174.672 176.000 -0.349 0.000 0.927 82 Q CA 0.203 55.878 55.803 -0.213 0.000 0.939 82 Q CB 1.284 29.952 28.738 -0.117 0.000 1.201 82 Q HN 0.532 nan 8.270 nan 0.000 0.426 83 M N 3.125 122.434 119.600 -0.485 0.000 2.114 83 M HA 0.447 4.927 4.480 0.000 0.000 0.332 83 M C -0.497 175.612 176.300 -0.318 0.000 1.014 83 M CA -0.688 54.159 55.300 -0.755 0.000 0.956 83 M CB 1.489 33.487 32.600 -1.002 0.000 1.551 83 M HN 0.748 nan 8.290 nan 0.000 0.427 84 S N 1.979 117.627 115.700 -0.085 0.000 2.677 84 S HA 0.701 5.172 4.470 0.000 0.000 0.304 84 S C 0.242 174.888 174.600 0.076 0.000 1.108 84 S CA -0.962 57.226 58.200 -0.020 0.000 0.944 84 S CB 1.949 65.136 63.200 -0.021 0.000 1.127 84 S HN 0.870 nan 8.310 nan 0.000 0.511 85 R N -0.483 120.042 120.500 0.041 0.000 3.641 85 R HA -0.118 4.222 4.340 0.000 0.000 0.286 85 R C -0.750 175.602 176.300 0.086 0.000 1.153 85 R CA 0.147 56.276 56.100 0.049 0.000 0.775 85 R CB -1.935 28.386 30.300 0.035 0.000 1.215 85 R HN 0.492 nan 8.270 nan 0.000 0.474 86 L N 1.391 122.672 121.223 0.095 0.000 2.543 86 L HA 0.037 4.377 4.340 0.000 0.000 0.285 86 L C 0.950 177.873 176.870 0.089 0.000 1.236 86 L CA 1.239 56.154 54.840 0.126 0.000 0.871 86 L CB 0.199 42.300 42.059 0.070 0.000 1.121 86 L HN 0.090 nan 8.230 nan 0.000 0.501 87 K N 0.538 121.000 120.400 0.103 0.000 2.328 87 K HA 0.285 4.605 4.320 0.000 0.000 0.246 87 K C 0.938 177.592 176.600 0.091 0.000 0.955 87 K CA -0.246 56.086 56.287 0.075 0.000 0.817 87 K CB 1.727 34.261 32.500 0.056 0.000 1.208 87 K HN 0.601 nan 8.250 nan 0.000 0.432 88 S N 0.513 116.261 115.700 0.079 0.000 2.419 88 S HA -0.194 4.276 4.470 0.000 0.000 0.235 88 S C 1.273 175.934 174.600 0.102 0.000 1.019 88 S CA 1.361 59.616 58.200 0.092 0.000 0.982 88 S CB -0.251 62.996 63.200 0.079 0.000 0.789 88 S HN 0.584 nan 8.310 nan 0.000 0.490 89 E N 1.937 122.190 120.200 0.088 0.000 2.160 89 E HA -0.098 4.252 4.350 0.000 0.000 0.195 89 E C 1.289 177.961 176.600 0.121 0.000 0.991 89 E CA 1.297 57.748 56.400 0.085 0.000 0.810 89 E CB -0.481 29.255 29.700 0.059 0.000 0.742 89 E HN 0.595 nan 8.360 nan 0.000 0.466 90 D N 0.218 120.718 120.400 0.166 0.000 2.392 90 D HA -0.042 4.598 4.640 0.000 0.000 0.228 90 D C -0.155 176.323 176.300 0.297 0.000 1.003 90 D CA 0.541 54.706 54.000 0.275 0.000 0.917 90 D CB -0.308 40.707 40.800 0.359 0.000 0.890 90 D HN 0.055 nan 8.370 nan 0.000 0.532 91 T N 1.166 115.840 114.554 0.201 0.000 2.834 91 T HA 0.480 4.830 4.350 0.000 0.000 0.298 91 T C 0.264 175.068 174.700 0.173 0.000 0.966 91 T CA -0.069 62.144 62.100 0.189 0.000 1.141 91 T CB 1.087 70.042 68.868 0.145 0.000 0.905 91 T HN 0.161 nan 8.240 nan 0.000 0.535 92 A N 3.631 126.571 122.820 0.199 0.000 2.490 92 A HA 0.655 4.976 4.320 0.000 0.000 0.292 92 A C -1.262 176.372 177.584 0.083 0.000 1.047 92 A CA -0.990 51.083 52.037 0.059 0.000 0.632 92 A CB 0.916 19.814 19.000 -0.169 0.000 1.323 92 A HN 0.662 nan 8.150 nan 0.000 0.448 93 M N 1.033 120.633 119.600 -0.001 0.000 2.146 93 M HA 0.627 5.107 4.480 0.000 0.000 0.357 93 M C -1.751 174.516 176.300 -0.055 0.000 1.261 93 M CA -0.109 55.177 55.300 -0.023 0.000 1.106 93 M CB -0.266 32.258 32.600 -0.127 0.000 1.612 93 M HN 0.468 nan 8.290 nan 0.000 0.470 94 Y N 4.688 124.976 120.300 -0.019 0.000 2.330 94 Y HA 0.472 5.022 4.550 0.000 0.000 0.336 94 Y C -1.030 174.989 175.900 0.198 0.000 1.036 94 Y CA 0.039 58.234 58.100 0.157 0.000 1.125 94 Y CB 0.826 39.366 38.460 0.133 0.000 1.194 94 Y HN 0.582 nan 8.280 nan 0.000 0.469 95 Y N 1.464 122.062 120.300 0.497 0.000 2.528 95 Y HA 0.622 5.172 4.550 0.000 0.000 0.335 95 Y C -0.019 176.053 175.900 0.286 0.000 1.093 95 Y CA -1.164 57.172 58.100 0.393 0.000 1.134 95 Y CB 1.567 40.257 38.460 0.384 0.000 1.253 95 Y HN 0.681 nan 8.280 nan 0.000 0.478 96 c N -0.203 118.517 118.600 0.200 0.000 2.626 96 c HA 0.969 5.540 4.570 0.000 0.000 0.310 96 c C -0.216 173.833 174.090 -0.068 0.000 1.191 96 c CA -0.600 55.593 56.329 -0.227 0.000 1.517 96 c CB 0.711 42.821 42.510 -0.667 0.000 2.102 96 c HN 0.984 nan 8.230 nan 0.000 0.479 97 T N -0.368 114.144 114.554 -0.070 0.000 2.841 97 T HA 0.830 5.180 4.350 0.000 0.000 0.296 97 T C -0.920 173.858 174.700 0.129 0.000 1.166 97 T CA -0.711 61.362 62.100 -0.046 0.000 1.007 97 T CB 1.718 70.391 68.868 -0.325 0.000 1.253 97 T HN 1.266 nan 8.240 nan 0.000 0.511 98 R N 0.577 121.129 120.500 0.086 0.000 2.803 98 R HA 0.585 4.925 4.340 0.000 0.000 0.276 98 R C -0.022 176.392 176.300 0.190 0.000 0.978 98 R CA -0.889 55.329 56.100 0.196 0.000 0.939 98 R CB 0.797 31.076 30.300 -0.034 0.000 1.179 98 R HN 0.942 nan 8.270 nan 0.000 0.472 99 H N 0.636 119.807 119.070 0.170 0.000 2.730 99 H HA 0.354 4.910 4.556 0.000 0.000 0.376 99 H C -1.040 174.300 175.328 0.020 0.000 1.299 99 H CA -0.071 55.963 56.048 -0.023 0.000 1.447 99 H CB 1.030 30.750 29.762 -0.069 0.000 1.493 99 H HN 0.629 nan 8.280 nan 0.000 0.619 100 T N 2.371 116.723 114.554 -0.337 0.000 3.105 100 T HA 0.312 4.663 4.350 0.000 0.000 0.321 100 T C -0.196 174.183 174.700 -0.535 0.000 1.135 100 T CA -0.704 61.048 62.100 -0.579 0.000 1.053 100 T CB 1.086 69.718 68.868 -0.392 0.000 1.133 100 T HN 0.484 nan 8.240 nan 0.000 0.463 101 L N 3.739 124.592 121.223 -0.617 0.000 2.255 101 L HA 0.496 4.836 4.340 0.000 0.000 0.289 101 L C -0.881 175.815 176.870 -0.290 0.000 1.046 101 L CA -0.663 53.980 54.840 -0.328 0.000 0.816 101 L CB 0.317 42.197 42.059 -0.299 0.000 1.197 101 L HN 0.645 nan 8.230 nan 0.000 0.427 102 Y N 1.482 121.757 120.300 -0.041 0.000 2.376 102 Y HA 0.168 4.718 4.550 0.000 0.000 0.325 102 Y C 0.494 176.394 175.900 -0.000 0.000 1.199 102 Y CA -0.959 57.135 58.100 -0.009 0.000 1.206 102 Y CB 0.954 39.430 38.460 0.027 0.000 1.229 102 Y HN 0.525 nan 8.280 nan 0.000 0.480 103 D N 1.442 121.931 120.400 0.147 0.000 2.317 103 D HA 0.151 4.791 4.640 0.000 0.000 0.252 103 D C -0.606 175.723 176.300 0.049 0.000 1.174 103 D CA -0.146 53.894 54.000 0.067 0.000 0.866 103 D CB 1.201 42.019 40.800 0.030 0.000 1.127 103 D HN 0.356 nan 8.370 nan 0.000 0.467 104 T N 1.806 116.377 114.554 0.028 0.000 2.940 104 T HA 0.120 4.470 4.350 0.000 0.000 0.288 104 T C 1.226 175.892 174.700 -0.057 0.000 1.033 104 T CA -0.701 61.381 62.100 -0.030 0.000 1.033 104 T CB 1.985 70.853 68.868 -0.000 0.000 1.079 104 T HN 0.154 nan 8.240 nan 0.000 0.496 105 L N 1.145 122.262 121.223 -0.177 0.000 2.079 105 L HA -0.052 4.288 4.340 0.000 0.000 0.210 105 L C 0.697 177.576 176.870 0.015 0.000 1.081 105 L CA 1.983 56.676 54.840 -0.245 0.000 0.752 105 L CB -0.394 41.258 42.059 -0.679 0.000 0.896 105 L HN 0.676 nan 8.230 nan 0.000 0.433 106 Y N -1.055 119.246 120.300 0.001 0.000 2.720 106 Y HA 0.651 5.201 4.550 0.000 0.000 0.268 106 Y C 0.822 176.727 175.900 0.007 0.000 1.142 106 Y CA -0.596 57.505 58.100 0.002 0.000 1.193 106 Y CB -0.070 38.389 38.460 -0.001 0.000 1.176 106 Y HN 0.044 nan 8.280 nan 0.000 0.542 107 G N -0.063 108.821 108.800 0.140 0.000 2.337 107 G HA2 0.079 4.039 3.960 0.000 0.000 0.298 107 G HA3 0.079 4.039 3.960 0.000 0.000 0.298 107 G C -1.730 173.215 174.900 0.075 0.000 1.335 107 G CA -1.119 44.036 45.100 0.091 0.000 0.875 107 G HN -0.063 nan 8.290 nan 0.000 0.579 108 N N -0.654 118.082 118.700 0.061 0.000 2.314 108 N HA 0.495 5.235 4.740 0.000 0.000 0.304 108 N C -1.703 173.872 175.510 0.109 0.000 1.073 108 N CA -0.359 52.730 53.050 0.066 0.000 0.822 108 N CB 2.426 40.914 38.487 0.002 0.000 1.280 108 N HN 0.531 nan 8.380 nan 0.000 0.489 109 Y N 3.378 123.686 120.300 0.012 0.000 2.335 109 Y HA 0.391 4.941 4.550 0.000 0.000 0.339 109 Y C -2.264 173.648 175.900 0.020 0.000 0.987 109 Y CA -1.926 56.178 58.100 0.005 0.000 1.140 109 Y CB 1.356 39.816 38.460 0.000 0.000 1.173 109 Y HN 0.355 nan 8.280 nan 0.000 0.486 110 P HA 0.165 nan 4.420 nan 0.000 0.292 110 P C -1.210 175.894 177.300 -0.327 0.000 1.326 110 P CA -0.089 62.840 63.100 -0.285 0.000 0.787 110 P CB 1.613 33.158 31.700 -0.258 0.000 0.903 111 V N 5.629 125.486 119.914 -0.095 0.000 2.370 111 V HA 0.150 4.270 4.120 0.000 0.000 0.279 111 V C 0.576 176.566 176.094 -0.174 0.000 1.029 111 V CA -0.205 62.045 62.300 -0.083 0.000 0.870 111 V CB 0.919 32.850 31.823 0.180 0.000 0.984 111 V HN 0.545 nan 8.190 nan 0.000 0.451 112 W N 3.840 124.600 121.300 -0.899 0.000 2.476 112 W HA 0.146 4.806 4.660 0.000 0.000 0.281 112 W C 0.898 176.608 176.519 -1.348 0.000 1.230 112 W CA 0.014 56.447 57.345 -1.520 0.000 1.287 112 W CB -0.420 27.631 29.460 -2.349 0.000 1.108 112 W HN 0.527 nan 8.180 nan 0.000 0.567 113 F N -0.135 119.696 119.950 -0.198 0.000 2.701 113 F HA 0.555 5.082 4.527 0.000 0.000 0.315 113 F C 1.262 177.100 175.800 0.062 0.000 1.277 113 F CA -0.992 56.855 58.000 -0.254 0.000 1.180 113 F CB -0.922 37.953 39.000 -0.207 0.000 1.273 113 F HN -0.163 nan 8.300 nan 0.000 0.532 114 A N -0.841 122.049 122.820 0.117 0.000 1.874 114 A HA 0.007 4.327 4.320 0.000 0.000 0.214 114 A C 0.664 178.408 177.584 0.267 0.000 1.189 114 A CA 1.036 53.200 52.037 0.211 0.000 0.615 114 A CB -0.037 19.041 19.000 0.130 0.000 0.830 114 A HN 0.277 nan 8.150 nan 0.000 0.443 115 D N -1.552 118.950 120.400 0.171 0.000 2.549 115 D HA 0.403 5.044 4.640 0.000 0.000 0.251 115 D C -1.561 174.880 176.300 0.234 0.000 1.153 115 D CA -0.203 53.917 54.000 0.200 0.000 0.861 115 D CB 1.061 41.857 40.800 -0.007 0.000 1.207 115 D HN 0.317 nan 8.370 nan 0.000 0.543 116 W N 1.068 122.403 121.300 0.057 0.000 2.509 116 W HA 0.585 5.245 4.660 0.001 0.000 0.351 116 W C 0.941 177.538 176.519 0.128 0.000 1.107 116 W CA -0.597 56.800 57.345 0.087 0.000 1.264 116 W CB 0.878 30.337 29.460 -0.002 0.000 1.312 116 W HN 0.273 nan 8.180 nan 0.000 0.608 117 G N 0.439 109.493 108.800 0.424 0.000 2.543 117 G HA2 0.273 4.233 3.960 0.000 0.000 0.267 117 G HA3 0.273 4.233 3.960 0.000 0.000 0.267 117 G C 0.552 175.685 174.900 0.389 0.000 1.406 117 G CA -0.262 45.034 45.100 0.326 0.000 1.048 117 G HN 0.415 nan 8.290 nan 0.000 0.548 118 Q N -0.616 119.343 119.800 0.264 0.000 2.212 118 Q HA 0.300 4.640 4.340 0.000 0.000 0.199 118 Q C 0.879 176.970 176.000 0.151 0.000 0.950 118 Q CA 1.271 57.217 55.803 0.237 0.000 0.863 118 Q CB -0.466 28.349 28.738 0.129 0.000 0.944 118 Q HN 1.912 nan 8.270 nan 0.000 0.465 119 G N -0.364 108.456 108.800 0.033 0.000 2.587 119 G HA2 -0.003 3.957 3.960 0.000 0.000 0.686 119 G HA3 -0.003 3.957 3.960 0.000 0.000 0.686 119 G C -1.321 173.534 174.900 -0.076 0.000 1.236 119 G CA -0.268 44.673 45.100 -0.266 0.000 0.820 119 G HN 0.341 nan 8.290 nan 0.000 0.645 120 T N 0.282 114.824 114.554 -0.020 0.000 2.991 120 T HA 0.534 4.884 4.350 0.000 0.000 0.303 120 T C -0.489 174.242 174.700 0.053 0.000 1.015 120 T CA -0.393 61.721 62.100 0.023 0.000 1.007 120 T CB 1.119 70.021 68.868 0.057 0.000 1.034 120 T HN 1.444 nan 8.240 nan 0.000 0.446 121 L N 7.106 128.340 121.223 0.018 0.000 2.380 121 L HA 0.735 5.075 4.340 0.000 0.000 0.273 121 L C -0.472 176.424 176.870 0.043 0.000 1.138 121 L CA 0.009 54.875 54.840 0.043 0.000 0.832 121 L CB 0.851 42.909 42.059 -0.003 0.000 1.124 121 L HN 0.498 nan 8.230 nan 0.000 0.454 122 V N 1.324 121.298 119.914 0.099 0.000 2.588 122 V HA 0.706 4.827 4.120 0.000 0.000 0.304 122 V C -0.194 175.942 176.094 0.070 0.000 1.042 122 V CA -0.366 61.953 62.300 0.033 0.000 0.877 122 V CB 1.507 33.303 31.823 -0.044 0.000 0.996 122 V HN 0.791 nan 8.190 nan 0.000 0.425 123 T N 4.208 118.780 114.554 0.030 0.000 2.779 123 T HA 0.623 4.973 4.350 0.000 0.000 0.280 123 T C -0.369 174.381 174.700 0.082 0.000 0.987 123 T CA -0.337 61.798 62.100 0.058 0.000 0.966 123 T CB 1.520 70.372 68.868 -0.026 0.000 0.933 123 T HN 0.703 nan 8.240 nan 0.000 0.442 124 V N 3.332 123.315 119.914 0.116 0.000 2.370 124 V HA 0.788 4.908 4.120 0.000 0.000 0.283 124 V C 0.039 176.216 176.094 0.138 0.000 1.023 124 V CA -0.237 62.126 62.300 0.105 0.000 0.857 124 V CB 1.321 33.203 31.823 0.098 0.000 0.985 124 V HN 0.948 nan 8.190 nan 0.000 0.443 125 S N 3.214 119.002 115.700 0.146 0.000 2.578 125 S HA 0.614 5.084 4.470 0.000 0.000 0.272 125 S C 0.530 175.203 174.600 0.121 0.000 1.145 125 S CA 0.271 58.566 58.200 0.158 0.000 0.835 125 S CB 1.760 65.129 63.200 0.282 0.000 1.104 125 S HN 0.945 nan 8.310 nan 0.000 0.458 126 A N 1.595 124.456 122.820 0.069 0.000 2.169 126 A HA 0.630 4.950 4.320 0.000 0.000 0.212 126 A C 1.136 178.738 177.584 0.030 0.000 1.153 126 A CA 0.878 52.940 52.037 0.041 0.000 0.756 126 A CB -0.812 18.196 19.000 0.013 0.000 0.813 126 A HN 1.429 nan 8.150 nan 0.000 0.471 127 A N 0.732 123.557 122.820 0.009 0.000 2.477 127 A HA 0.379 4.699 4.320 0.000 0.000 0.246 127 A C 0.587 178.224 177.584 0.088 0.000 1.078 127 A CA -0.185 51.803 52.037 -0.082 0.000 0.770 127 A CB 0.131 18.823 19.000 -0.513 0.000 1.011 127 A HN 0.203 nan 8.150 nan 0.000 0.494 128 K N 1.506 121.941 120.400 0.058 0.000 2.270 128 K HA 0.140 4.460 4.320 0.000 0.000 0.276 128 K C 0.474 177.204 176.600 0.216 0.000 1.023 128 K CA 0.189 56.543 56.287 0.112 0.000 0.955 128 K CB 0.833 33.369 32.500 0.060 0.000 0.975 128 K HN 0.789 nan 8.250 nan 0.000 0.471 129 T N 2.403 117.097 114.554 0.233 0.000 2.871 129 T HA 0.048 4.398 4.350 0.000 0.000 0.296 129 T C -0.476 174.371 174.700 0.246 0.000 0.998 129 T CA 0.318 62.591 62.100 0.288 0.000 1.162 129 T CB -0.061 68.919 68.868 0.186 0.000 0.947 129 T HN 0.452 nan 8.240 nan 0.000 0.536 130 T N 9.498 124.243 114.554 0.317 0.000 2.758 130 T HA 0.473 4.823 4.350 0.000 0.000 0.285 130 T C -2.381 172.462 174.700 0.239 0.000 0.981 130 T CA -1.071 61.169 62.100 0.232 0.000 0.965 130 T CB 1.559 70.544 68.868 0.195 0.000 0.927 130 T HN 0.565 nan 8.240 nan 0.000 0.448 131 P HA 0.239 nan 4.420 nan 0.000 0.271 131 P C -2.760 174.561 177.300 0.036 0.000 1.233 131 P CA -1.479 61.695 63.100 0.123 0.000 0.789 131 P CB -0.140 31.619 31.700 0.097 0.000 0.951 132 P HA 0.171 nan 4.420 nan 0.000 0.286 132 P C -0.731 176.533 177.300 -0.060 0.000 1.261 132 P CA -0.358 62.741 63.100 -0.003 0.000 0.821 132 P CB 0.827 32.464 31.700 -0.105 0.000 1.013 133 S N 0.799 116.443 115.700 -0.095 0.000 2.480 133 S HA 0.408 4.878 4.470 0.000 0.000 0.286 133 S C 0.123 174.434 174.600 -0.481 0.000 1.180 133 S CA -0.663 57.372 58.200 -0.275 0.000 1.075 133 S CB 0.865 63.906 63.200 -0.265 0.000 0.996 133 S HN 0.227 nan 8.310 nan 0.000 0.487 134 V N 3.819 123.420 119.914 -0.522 0.000 2.435 134 V HA 0.429 4.549 4.120 0.000 0.000 0.290 134 V C -1.340 174.419 176.094 -0.559 0.000 1.030 134 V CA -0.636 61.408 62.300 -0.426 0.000 0.881 134 V CB 0.710 32.397 31.823 -0.227 0.000 0.983 134 V HN 0.795 nan 8.190 nan 0.000 0.445 135 Y N 5.613 125.929 120.300 0.026 0.000 2.350 135 Y HA 0.504 5.054 4.550 0.000 0.000 0.338 135 Y C -2.206 173.721 175.900 0.045 0.000 0.961 135 Y CA -3.197 54.923 58.100 0.033 0.000 1.100 135 Y CB 2.025 40.510 38.460 0.040 0.000 1.179 135 Y HN 0.429 nan 8.280 nan 0.000 0.454 136 P HA 0.175 nan 4.420 nan 0.000 0.281 136 P C -1.051 176.350 177.300 0.168 0.000 1.252 136 P CA -0.229 62.969 63.100 0.163 0.000 0.778 136 P CB 1.463 33.239 31.700 0.126 0.000 0.895 137 L N 3.328 124.658 121.223 0.178 0.000 2.287 137 L HA 0.638 4.978 4.340 0.000 0.000 0.287 137 L C 0.536 177.483 176.870 0.128 0.000 1.022 137 L CA -0.505 54.419 54.840 0.140 0.000 0.814 137 L CB 0.857 43.004 42.059 0.148 0.000 1.217 137 L HN 0.462 nan 8.230 nan 0.000 0.420 138 A N 4.581 127.456 122.820 0.092 0.000 2.354 138 A HA 0.972 5.292 4.320 0.000 0.000 0.321 138 A C -2.495 175.121 177.584 0.054 0.000 1.125 138 A CA -1.435 50.647 52.037 0.076 0.000 0.799 138 A CB 0.477 19.517 19.000 0.066 0.000 1.293 138 A HN 0.577 nan 8.150 nan 0.000 0.452 139 P HA 0.322 nan 4.420 nan 0.000 0.268 139 P C 0.507 177.822 177.300 0.025 0.000 1.208 139 P CA 0.219 63.337 63.100 0.031 0.000 0.777 139 P CB 0.466 32.181 31.700 0.025 0.000 0.875 140 G N 0.524 109.336 108.800 0.019 0.000 2.554 140 G HA2 0.040 4.001 3.960 0.000 0.000 0.238 140 G HA3 0.040 4.001 3.960 0.000 0.000 0.238 140 G C 1.019 175.927 174.900 0.013 0.000 1.259 140 G CA -0.366 44.743 45.100 0.014 0.000 0.843 140 G HN 0.434 nan 8.290 nan 0.000 0.582 141 S N 0.731 116.438 115.700 0.011 0.000 2.461 141 S HA -0.107 4.363 4.470 0.000 0.000 0.246 141 S C 1.666 176.271 174.600 0.009 0.000 1.007 141 S CA 1.070 59.276 58.200 0.010 0.000 0.976 141 S CB -0.165 63.039 63.200 0.007 0.000 0.763 141 S HN 0.974 nan 8.310 nan 0.000 0.508 142 A N 1.670 124.494 122.820 0.008 0.000 2.539 142 A HA 0.642 4.962 4.320 0.000 0.000 0.306 142 A C 0.618 178.206 177.584 0.007 0.000 1.392 142 A CA -0.269 51.772 52.037 0.007 0.000 1.060 142 A CB -0.604 18.399 19.000 0.006 0.000 1.134 142 A HN 0.516 nan 8.150 nan 0.000 0.542 143 A N 3.580 126.404 122.820 0.007 0.000 2.517 143 A HA -0.010 4.310 4.320 0.000 0.000 0.286 143 A C 0.579 178.167 177.584 0.007 0.000 0.908 143 A CA 0.391 52.432 52.037 0.007 0.000 1.089 143 A CB -0.124 18.880 19.000 0.006 0.000 0.754 143 A HN 0.772 nan 8.150 nan 0.000 0.410 144 Q N 2.328 122.133 119.800 0.008 0.000 2.276 144 Q HA 0.138 4.478 4.340 0.000 0.000 0.267 144 Q C 0.066 176.069 176.000 0.005 0.000 1.135 144 Q CA 0.847 56.654 55.803 0.007 0.000 0.910 144 Q CB -0.077 28.666 28.738 0.008 0.000 1.271 144 Q HN 0.596 nan 8.270 nan 0.000 0.417 145 T N 3.740 118.296 114.554 0.005 0.000 3.377 145 T HA 0.258 4.609 4.350 0.000 0.000 0.270 145 T C -0.313 174.389 174.700 0.003 0.000 1.586 145 T CA -0.804 61.298 62.100 0.004 0.000 1.487 145 T CB -0.247 68.624 68.868 0.004 0.000 0.994 145 T HN 0.489 nan 8.240 nan 0.000 0.689 146 N N -0.936 117.766 118.700 0.003 0.000 2.357 146 N HA 0.372 5.112 4.740 0.000 0.000 0.284 146 N C 0.601 176.111 175.510 0.000 0.000 1.236 146 N CA -1.005 52.047 53.050 0.002 0.000 0.774 146 N CB 1.007 39.495 38.487 0.003 0.000 1.534 146 N HN -0.015 nan 8.380 nan 0.000 0.478 147 S N -0.204 115.495 115.700 -0.001 0.000 2.348 147 S HA 0.105 4.575 4.470 0.000 0.000 0.219 147 S C 0.759 175.356 174.600 -0.006 0.000 1.033 147 S CA 0.599 58.798 58.200 -0.003 0.000 0.974 147 S CB -0.173 63.025 63.200 -0.003 0.000 0.868 147 S HN 0.515 nan 8.310 nan 0.000 0.459 148 M N 1.584 121.180 119.600 -0.007 0.000 2.478 148 M HA 0.563 5.043 4.480 0.000 0.000 0.327 148 M C -0.782 175.511 176.300 -0.011 0.000 1.187 148 M CA -0.870 54.422 55.300 -0.013 0.000 1.022 148 M CB 1.508 34.099 32.600 -0.015 0.000 1.629 148 M HN -0.011 nan 8.290 nan 0.000 0.461 149 V N 1.401 121.305 119.914 -0.017 0.000 2.540 149 V HA 0.456 4.576 4.120 0.000 0.000 0.302 149 V C -0.317 175.760 176.094 -0.027 0.000 1.035 149 V CA -0.513 61.779 62.300 -0.013 0.000 0.873 149 V CB 2.411 34.230 31.823 -0.006 0.000 0.992 149 V HN 0.904 nan 8.190 nan 0.000 0.428 150 T N 6.724 121.268 114.554 -0.017 0.000 2.767 150 T HA 0.612 4.962 4.350 0.000 0.000 0.288 150 T C -0.603 174.087 174.700 -0.016 0.000 0.963 150 T CA -0.325 61.757 62.100 -0.029 0.000 1.019 150 T CB 0.796 69.665 68.868 0.002 0.000 0.923 150 T HN 0.167 nan 8.240 nan 0.000 0.468 151 L N 2.277 123.470 121.223 -0.050 0.000 2.313 151 L HA 0.931 5.271 4.340 0.000 0.000 0.268 151 L C 0.715 177.609 176.870 0.040 0.000 1.010 151 L CA -0.605 54.244 54.840 0.015 0.000 0.814 151 L CB 1.436 43.519 42.059 0.039 0.000 1.304 151 L HN 0.831 nan 8.230 nan 0.000 0.441 152 G N -1.025 107.906 108.800 0.218 0.000 2.708 152 G HA2 0.590 4.550 3.960 0.000 0.000 0.289 152 G HA3 0.590 4.550 3.960 0.000 0.000 0.289 152 G C -1.954 173.239 174.900 0.488 0.000 1.416 152 G CA -0.454 44.854 45.100 0.347 0.000 0.829 152 G HN 0.723 nan 8.290 nan 0.000 0.480 153 c N 0.922 119.798 118.600 0.460 0.000 2.642 153 c HA 0.750 5.320 4.570 0.000 0.000 0.344 153 c C -0.943 173.273 174.090 0.209 0.000 1.110 153 c CA -0.729 55.752 56.329 0.253 0.000 1.298 153 c CB 0.181 42.726 42.510 0.060 0.000 1.827 153 c HN 0.800 nan 8.230 nan 0.000 0.467 154 L N 6.532 127.861 121.223 0.176 0.000 2.313 154 L HA 0.782 5.122 4.340 0.000 0.000 0.283 154 L C -0.405 176.539 176.870 0.124 0.000 1.013 154 L CA -0.319 54.632 54.840 0.185 0.000 0.816 154 L CB 1.742 43.944 42.059 0.239 0.000 1.236 154 L HN 0.745 nan 8.230 nan 0.000 0.419 155 V N 4.330 124.323 119.914 0.133 0.000 2.376 155 V HA 0.494 4.614 4.120 0.000 0.000 0.287 155 V C -0.816 175.397 176.094 0.199 0.000 1.015 155 V CA -0.600 61.755 62.300 0.092 0.000 0.834 155 V CB 1.596 33.442 31.823 0.037 0.000 1.001 155 V HN 0.804 nan 8.190 nan 0.000 0.428 156 K N 4.476 124.956 120.400 0.133 0.000 2.221 156 K HA 0.665 4.985 4.320 0.000 0.000 0.258 156 K C 0.533 177.200 176.600 0.112 0.000 0.944 156 K CA 0.004 56.374 56.287 0.139 0.000 0.823 156 K CB 1.496 34.101 32.500 0.176 0.000 1.113 156 K HN 1.734 nan 8.250 nan 0.000 0.431 157 G N 3.833 112.656 108.800 0.038 0.000 2.353 157 G HA2 -0.261 3.700 3.960 0.000 0.000 0.294 157 G HA3 -0.261 3.700 3.960 0.000 0.000 0.294 157 G C -0.836 174.107 174.900 0.073 0.000 1.077 157 G CA 0.812 45.924 45.100 0.020 0.000 1.098 157 G HN 0.632 nan 8.290 nan 0.000 0.511 158 Y N -1.796 118.552 120.300 0.079 0.000 2.633 158 Y HA 0.908 5.458 4.550 0.000 0.000 0.339 158 Y C -0.581 175.490 175.900 0.285 0.000 1.045 158 Y CA -3.339 54.776 58.100 0.026 0.000 1.098 158 Y CB 1.498 39.778 38.460 -0.300 0.000 1.296 158 Y HN 0.530 nan 8.280 nan 0.000 0.494 159 F N 2.351 122.516 119.950 0.359 0.000 2.690 159 F HA 0.568 5.095 4.527 0.000 0.000 0.311 159 F C -2.856 173.231 175.800 0.478 0.000 1.111 159 F CA -1.943 56.309 58.000 0.420 0.000 1.003 159 F CB 2.172 41.309 39.000 0.228 0.000 1.283 159 F HN 0.470 nan 8.300 nan 0.000 0.442 160 P HA 0.170 nan 4.420 nan 0.000 0.318 160 P C -0.967 176.317 177.300 -0.027 0.000 1.309 160 P CA -0.039 62.690 63.100 -0.618 0.000 0.736 160 P CB 0.918 32.264 31.700 -0.591 0.000 1.440 161 E N -0.095 119.984 120.200 -0.202 0.000 2.283 161 E HA 0.365 4.715 4.350 0.000 0.000 0.271 161 E C -1.805 174.734 176.600 -0.103 0.000 1.031 161 E CA -1.402 54.906 56.400 -0.154 0.000 0.868 161 E CB 0.619 30.140 29.700 -0.300 0.000 1.094 161 E HN 0.414 nan 8.360 nan 0.000 0.401 162 P HA 0.410 nan 4.420 nan 0.000 0.307 162 P C -1.077 176.171 177.300 -0.087 0.000 1.307 162 P CA -0.625 62.426 63.100 -0.082 0.000 0.814 162 P CB 1.443 33.099 31.700 -0.074 0.000 1.311 163 V N -1.178 118.644 119.914 -0.155 0.000 2.888 163 V HA 0.498 4.618 4.120 0.000 0.000 0.309 163 V C -1.147 174.862 176.094 -0.142 0.000 1.114 163 V CA -0.346 61.819 62.300 -0.225 0.000 0.940 163 V CB 2.258 33.719 31.823 -0.604 0.000 1.021 163 V HN 0.627 nan 8.190 nan 0.000 0.426 164 T N 5.339 119.823 114.554 -0.118 0.000 2.770 164 T HA 0.550 4.900 4.350 0.000 0.000 0.283 164 T C -0.651 173.991 174.700 -0.096 0.000 0.988 164 T CA -0.317 61.734 62.100 -0.082 0.000 0.957 164 T CB 1.311 70.138 68.868 -0.068 0.000 0.930 164 T HN 0.505 nan 8.240 nan 0.000 0.443 165 V N 5.061 124.928 119.914 -0.077 0.000 2.311 165 V HA 0.467 4.588 4.120 0.000 0.000 0.275 165 V C 0.598 176.618 176.094 -0.123 0.000 1.022 165 V CA -0.715 61.510 62.300 -0.124 0.000 0.830 165 V CB 0.810 32.593 31.823 -0.067 0.000 1.012 165 V HN 1.090 nan 8.190 nan 0.000 0.452 166 T N 0.662 115.113 114.554 -0.172 0.000 2.950 166 T HA 0.658 5.008 4.350 0.000 0.000 0.288 166 T C -1.030 173.536 174.700 -0.222 0.000 1.035 166 T CA -0.726 61.325 62.100 -0.082 0.000 1.028 166 T CB 1.645 70.496 68.868 -0.029 0.000 1.109 166 T HN 0.441 nan 8.240 nan 0.000 0.514 167 W N 0.860 122.152 121.300 -0.012 0.000 2.361 167 W HA 0.516 5.177 4.660 0.002 0.000 0.314 167 W C 0.566 177.080 176.519 -0.008 0.000 1.041 167 W CA -0.343 56.998 57.345 -0.007 0.000 1.241 167 W CB 0.333 29.788 29.460 -0.008 0.000 1.279 167 W HN 0.936 nan 8.180 nan 0.000 0.436 168 N N 2.806 121.600 118.700 0.157 0.000 2.727 168 N HA -0.293 4.447 4.740 0.000 0.000 0.249 168 N C 0.507 176.052 175.510 0.057 0.000 1.048 168 N CA 0.880 53.988 53.050 0.097 0.000 0.714 168 N CB -0.644 37.916 38.487 0.122 0.000 0.959 168 N HN 0.547 nan 8.380 nan 0.000 0.544 169 S N -2.905 112.810 115.700 0.026 0.000 3.257 169 S HA -0.272 4.198 4.470 0.000 0.000 0.300 169 S C 1.278 175.892 174.600 0.023 0.000 1.275 169 S CA 1.978 60.183 58.200 0.009 0.000 1.023 169 S CB -1.192 62.008 63.200 0.001 0.000 1.180 169 S HN 1.138 nan 8.310 nan 0.000 0.660 170 G N -1.227 107.602 108.800 0.048 0.000 3.134 170 G HA2 -0.189 3.771 3.960 0.000 0.000 0.195 170 G HA3 -0.189 3.771 3.960 0.000 0.000 0.195 170 G C 0.736 175.666 174.900 0.051 0.000 1.054 170 G CA 0.485 45.612 45.100 0.045 0.000 0.828 170 G HN 0.785 nan 8.290 nan 0.000 0.462 171 S N 0.511 116.241 115.700 0.049 0.000 2.420 171 S HA 0.028 4.498 4.470 0.000 0.000 0.237 171 S C 0.968 175.595 174.600 0.044 0.000 1.023 171 S CA 0.906 59.131 58.200 0.041 0.000 0.991 171 S CB -0.168 63.056 63.200 0.041 0.000 0.792 171 S HN 0.471 nan 8.310 nan 0.000 0.488 172 L N 1.797 123.064 121.223 0.073 0.000 2.295 172 L HA 0.351 4.691 4.340 0.000 0.000 0.281 172 L C 0.203 177.094 176.870 0.035 0.000 1.018 172 L CA -0.352 54.513 54.840 0.041 0.000 0.841 172 L CB 1.437 43.522 42.059 0.044 0.000 1.218 172 L HN 0.088 nan 8.230 nan 0.000 0.424 173 S N -0.898 114.799 115.700 -0.005 0.000 2.604 173 S HA 0.120 4.590 4.470 0.000 0.000 0.235 173 S C 0.621 175.175 174.600 -0.076 0.000 1.043 173 S CA -0.424 57.763 58.200 -0.021 0.000 0.997 173 S CB 0.666 63.864 63.200 -0.004 0.000 0.956 173 S HN 0.474 nan 8.310 nan 0.000 0.535 174 S N 1.681 117.331 115.700 -0.084 0.000 2.489 174 S HA 0.562 5.032 4.470 0.000 0.000 0.277 174 S C 1.139 175.641 174.600 -0.163 0.000 1.230 174 S CA 0.053 58.188 58.200 -0.108 0.000 1.053 174 S CB 0.909 64.064 63.200 -0.075 0.000 0.955 174 S HN 0.804 nan 8.310 nan 0.000 0.488 175 G N 1.813 110.481 108.800 -0.219 0.000 2.143 175 G HA2 -0.230 3.731 3.960 0.000 0.000 0.249 175 G HA3 -0.230 3.731 3.960 0.000 0.000 0.249 175 G C 0.020 174.665 174.900 -0.425 0.000 0.981 175 G CA -0.079 44.843 45.100 -0.297 0.000 0.665 175 G HN 0.688 nan 8.290 nan 0.000 0.528 176 V N 2.041 121.714 119.914 -0.401 0.000 2.498 176 V HA 0.555 4.676 4.120 0.000 0.000 0.279 176 V C 0.193 176.046 176.094 -0.402 0.000 1.048 176 V CA -0.548 61.532 62.300 -0.367 0.000 0.967 176 V CB 1.420 33.138 31.823 -0.176 0.000 0.988 176 V HN 0.351 nan 8.190 nan 0.000 0.473 177 H N 2.093 121.058 119.070 -0.174 0.000 2.744 177 H HA 0.432 4.988 4.556 -0.000 0.000 0.339 177 H C -0.528 174.555 175.328 -0.409 0.000 1.004 177 H CA -0.395 55.457 56.048 -0.326 0.000 1.257 177 H CB 2.112 31.622 29.762 -0.420 0.000 1.552 177 H HN 0.576 nan 8.280 nan 0.000 0.522 178 T N 4.837 119.245 114.554 -0.243 0.000 2.779 178 T HA 0.345 4.695 4.350 0.000 0.000 0.280 178 T C 0.115 174.651 174.700 -0.273 0.000 0.987 178 T CA -0.516 61.508 62.100 -0.127 0.000 0.966 178 T CB 0.335 69.219 68.868 0.028 0.000 0.933 178 T HN 0.158 nan 8.240 nan 0.000 0.442 179 F N 3.387 123.415 119.950 0.129 0.000 2.375 179 F HA 0.410 4.937 4.527 -0.000 0.000 0.333 179 F C -1.728 174.129 175.800 0.096 0.000 1.104 179 F CA -2.416 55.643 58.000 0.098 0.000 1.149 179 F CB 0.104 39.157 39.000 0.088 0.000 1.190 179 F HN 0.334 nan 8.300 nan 0.000 0.533 180 P HA 0.065 nan 4.420 nan 0.000 0.266 180 P C -1.020 176.404 177.300 0.206 0.000 1.193 180 P CA -0.117 63.091 63.100 0.179 0.000 0.770 180 P CB 0.433 32.223 31.700 0.150 0.000 0.836 181 A N 2.918 125.846 122.820 0.181 0.000 2.409 181 A HA 0.412 4.732 4.320 0.000 0.000 0.267 181 A C -0.219 177.529 177.584 0.275 0.000 1.127 181 A CA -0.163 52.007 52.037 0.220 0.000 0.795 181 A CB -0.108 18.967 19.000 0.126 0.000 1.061 181 A HN 0.361 nan 8.150 nan 0.000 0.502 182 V N 3.521 123.582 119.914 0.244 0.000 2.513 182 V HA 0.329 4.449 4.120 0.000 0.000 0.299 182 V C -0.001 176.149 176.094 0.092 0.000 1.035 182 V CA -0.657 61.746 62.300 0.171 0.000 0.889 182 V CB 1.453 33.330 31.823 0.090 0.000 0.988 182 V HN 0.821 nan 8.190 nan 0.000 0.440 183 L N 3.328 124.525 121.223 -0.042 0.000 2.385 183 L HA 0.233 4.573 4.340 0.000 0.000 0.281 183 L C 1.275 178.049 176.870 -0.160 0.000 1.106 183 L CA 0.823 55.478 54.840 -0.309 0.000 0.856 183 L CB 0.771 42.617 42.059 -0.355 0.000 1.186 183 L HN 0.856 nan 8.230 nan 0.000 0.453 184 Q N 1.642 121.353 119.800 -0.149 0.000 2.036 184 Q HA -0.063 4.278 4.340 0.000 0.000 0.195 184 Q C 1.040 176.982 176.000 -0.096 0.000 0.971 184 Q CA 1.651 57.401 55.803 -0.088 0.000 0.826 184 Q CB 0.328 29.029 28.738 -0.062 0.000 0.896 184 Q HN 0.952 nan 8.270 nan 0.000 0.449 185 S N -1.054 114.573 115.700 -0.121 0.000 3.597 185 S HA 0.155 4.625 4.470 0.000 0.000 0.206 185 S C 0.669 175.176 174.600 -0.156 0.000 0.948 185 S CA 0.024 58.157 58.200 -0.112 0.000 0.863 185 S CB 0.093 63.242 63.200 -0.086 0.000 1.015 185 S HN 0.291 nan 8.310 nan 0.000 0.616 186 D N 0.760 121.047 120.400 -0.188 0.000 2.539 186 D HA 0.426 5.066 4.640 0.000 0.000 0.232 186 D C -0.581 175.518 176.300 -0.336 0.000 1.256 186 D CA 0.196 54.033 54.000 -0.270 0.000 0.810 186 D CB 1.229 41.876 40.800 -0.255 0.000 1.090 186 D HN 0.275 nan 8.370 nan 0.000 0.519 187 L N 0.337 121.411 121.223 -0.248 0.000 2.409 187 L HA 0.411 4.751 4.340 0.000 0.000 0.262 187 L C -1.005 175.708 176.870 -0.262 0.000 0.992 187 L CA -1.101 53.645 54.840 -0.156 0.000 0.817 187 L CB 1.852 43.864 42.059 -0.078 0.000 1.350 187 L HN -0.190 nan 8.230 nan 0.000 0.411 188 Y N -0.165 119.950 120.300 -0.308 0.000 2.335 188 Y HA 0.528 5.078 4.550 0.000 0.000 0.323 188 Y C 0.430 176.031 175.900 -0.499 0.000 1.224 188 Y CA -0.187 57.642 58.100 -0.453 0.000 1.241 188 Y CB 1.796 39.812 38.460 -0.740 0.000 1.235 188 Y HN 0.380 nan 8.280 nan 0.000 0.492 189 T N 4.150 118.683 114.554 -0.035 0.000 2.886 189 T HA 0.612 4.963 4.350 0.000 0.000 0.292 189 T C -1.271 173.524 174.700 0.157 0.000 1.012 189 T CA -0.703 61.422 62.100 0.043 0.000 0.982 189 T CB 0.847 69.746 68.868 0.052 0.000 1.018 189 T HN 0.475 nan 8.240 nan 0.000 0.451 190 L N 0.831 122.207 121.223 0.254 0.000 2.303 190 L HA 1.052 5.392 4.340 0.000 0.000 0.256 190 L C -0.251 176.769 176.870 0.250 0.000 1.034 190 L CA -0.845 54.151 54.840 0.260 0.000 0.832 190 L CB 1.740 43.968 42.059 0.282 0.000 1.403 190 L HN 0.644 nan 8.230 nan 0.000 0.419 191 S N -0.725 115.161 115.700 0.310 0.000 2.651 191 S HA 0.919 5.389 4.470 0.000 0.000 0.279 191 S C -0.680 174.221 174.600 0.502 0.000 1.148 191 S CA -0.398 58.005 58.200 0.339 0.000 0.837 191 S CB 1.347 64.694 63.200 0.244 0.000 1.138 191 S HN 1.158 nan 8.310 nan 0.000 0.478 192 S N 0.184 116.187 115.700 0.504 0.000 2.537 192 S HA 0.783 5.253 4.470 0.000 0.000 0.270 192 S C -1.237 173.695 174.600 0.554 0.000 1.142 192 S CA -0.281 58.232 58.200 0.523 0.000 0.870 192 S CB 1.315 64.831 63.200 0.527 0.000 1.112 192 S HN 1.595 nan 8.310 nan 0.000 0.466 193 S N 1.982 117.884 115.700 0.335 0.000 2.599 193 S HA 0.892 5.363 4.470 0.000 0.000 0.287 193 S C -1.106 173.273 174.600 -0.368 0.000 1.105 193 S CA -0.739 57.501 58.200 0.067 0.000 0.899 193 S CB 1.574 64.887 63.200 0.189 0.000 1.100 193 S HN 1.064 nan 8.310 nan 0.000 0.482 194 V N 0.894 120.423 119.914 -0.643 0.000 2.876 194 V HA 0.777 4.897 4.120 0.000 0.000 0.312 194 V C -1.185 174.692 176.094 -0.361 0.000 1.085 194 V CA -0.219 61.665 62.300 -0.692 0.000 0.945 194 V CB 2.465 33.540 31.823 -1.246 0.000 1.017 194 V HN 1.141 nan 8.190 nan 0.000 0.428 195 T N 4.926 119.332 114.554 -0.246 0.000 2.815 195 T HA 0.557 4.908 4.350 0.000 0.000 0.289 195 T C -0.770 173.854 174.700 -0.127 0.000 1.000 195 T CA -0.161 61.855 62.100 -0.139 0.000 0.958 195 T CB 1.311 70.128 68.868 -0.084 0.000 0.944 195 T HN 0.572 nan 8.240 nan 0.000 0.442 196 V N 5.071 124.925 119.914 -0.099 0.000 3.096 196 V HA 0.715 4.835 4.120 0.000 0.000 0.319 196 V C -2.453 173.616 176.094 -0.042 0.000 1.103 196 V CA -2.675 59.584 62.300 -0.070 0.000 1.016 196 V CB 2.535 34.319 31.823 -0.065 0.000 1.090 196 V HN 0.592 nan 8.190 nan 0.000 0.449 197 P HA 0.389 nan 4.420 nan 0.000 0.285 197 P C 0.233 177.527 177.300 -0.010 0.000 1.269 197 P CA -0.277 62.813 63.100 -0.017 0.000 0.844 197 P CB 1.209 32.900 31.700 -0.014 0.000 1.094 198 S N 0.348 116.044 115.700 -0.006 0.000 2.420 198 S HA -0.154 4.316 4.470 0.000 0.000 0.237 198 S C 1.533 176.134 174.600 0.002 0.000 1.023 198 S CA 1.926 60.126 58.200 -0.001 0.000 0.991 198 S CB -0.993 62.207 63.200 0.000 0.000 0.792 198 S HN 0.634 nan 8.310 nan 0.000 0.488 199 S N 0.284 115.985 115.700 0.000 0.000 2.607 199 S HA 0.112 4.582 4.470 0.000 0.000 0.224 199 S C 1.591 176.193 174.600 0.004 0.000 0.969 199 S CA 0.618 58.819 58.200 0.002 0.000 0.927 199 S CB 0.011 63.212 63.200 0.001 0.000 0.772 199 S HN 0.433 nan 8.310 nan 0.000 0.533 200 S N 1.019 116.721 115.700 0.003 0.000 2.591 200 S HA 0.278 4.748 4.470 0.000 0.000 0.235 200 S C 0.722 175.329 174.600 0.013 0.000 1.074 200 S CA -0.453 57.751 58.200 0.007 0.000 0.925 200 S CB 0.125 63.326 63.200 0.002 0.000 0.818 200 S HN 0.443 nan 8.310 nan 0.000 0.535 201 R N 1.159 121.667 120.500 0.014 0.000 2.387 201 R HA 0.431 4.771 4.340 0.000 0.000 0.314 201 R C -2.509 173.802 176.300 0.019 0.000 0.958 201 R CA -1.847 54.266 56.100 0.023 0.000 0.846 201 R CB 1.508 31.825 30.300 0.029 0.000 1.147 201 R HN 0.210 nan 8.270 nan 0.000 0.447 202 P HA 0.137 nan 4.420 nan 0.000 0.257 202 P C 0.395 177.709 177.300 0.024 0.000 1.241 202 P CA 0.127 63.243 63.100 0.025 0.000 0.816 202 P CB 0.699 32.413 31.700 0.024 0.000 1.150 203 S N -0.472 115.240 115.700 0.019 0.000 2.354 203 S HA -0.139 4.331 4.470 0.000 0.000 0.219 203 S C 1.097 175.708 174.600 0.019 0.000 1.035 203 S CA 1.062 59.272 58.200 0.017 0.000 1.037 203 S CB -0.689 62.519 63.200 0.013 0.000 0.956 203 S HN 0.212 nan 8.310 nan 0.000 0.428 204 E N 2.003 122.215 120.200 0.021 0.000 2.283 204 E HA 0.255 4.605 4.350 0.000 0.000 0.267 204 E C -0.494 176.126 176.600 0.033 0.000 1.045 204 E CA -0.224 56.191 56.400 0.024 0.000 0.884 204 E CB 1.272 30.985 29.700 0.022 0.000 1.106 204 E HN 0.400 nan 8.360 nan 0.000 0.408 205 T N -0.911 113.667 114.554 0.039 0.000 2.867 205 T HA 0.518 4.868 4.350 0.000 0.000 0.282 205 T C -0.099 174.645 174.700 0.073 0.000 1.000 205 T CA -0.824 61.306 62.100 0.051 0.000 1.042 205 T CB 1.294 70.188 68.868 0.043 0.000 0.973 205 T HN 0.130 nan 8.240 nan 0.000 0.465 206 V N 2.667 122.642 119.914 0.101 0.000 2.630 206 V HA 0.680 4.800 4.120 0.000 0.000 0.305 206 V C 0.162 176.362 176.094 0.176 0.000 1.046 206 V CA -0.638 61.760 62.300 0.165 0.000 0.934 206 V CB 2.019 33.961 31.823 0.199 0.000 1.003 206 V HN 1.186 nan 8.190 nan 0.000 0.451 207 T N 2.485 117.147 114.554 0.180 0.000 2.921 207 T HA 0.383 4.733 4.350 0.000 0.000 0.297 207 T C -0.490 174.128 174.700 -0.137 0.000 1.013 207 T CA -0.460 61.664 62.100 0.040 0.000 0.990 207 T CB 1.125 69.997 68.868 0.007 0.000 1.023 207 T HN 0.968 nan 8.240 nan 0.000 0.447 208 c N 2.629 120.984 118.600 -0.409 0.000 2.319 208 c HA 0.764 5.334 4.570 0.000 0.000 0.335 208 c C -0.024 173.814 174.090 -0.419 0.000 1.274 208 c CA -1.232 54.608 56.329 -0.815 0.000 1.806 208 c CB -0.940 40.843 42.510 -1.212 0.000 2.329 208 c HN 0.867 nan 8.230 nan 0.000 0.524 209 N N 1.220 119.692 118.700 -0.381 0.000 2.424 209 N HA 0.607 5.347 4.740 0.000 0.000 0.271 209 N C -0.770 174.601 175.510 -0.232 0.000 0.985 209 N CA -0.399 52.516 53.050 -0.224 0.000 0.921 209 N CB 1.924 40.319 38.487 -0.153 0.000 1.149 209 N HN 0.865 nan 8.380 nan 0.000 0.492 210 V N 0.690 120.493 119.914 -0.185 0.000 2.760 210 V HA 0.921 5.041 4.120 0.000 0.000 0.309 210 V C -1.320 174.697 176.094 -0.128 0.000 1.077 210 V CA -0.664 61.534 62.300 -0.170 0.000 0.910 210 V CB 1.475 33.184 31.823 -0.189 0.000 1.008 210 V HN 0.711 nan 8.190 nan 0.000 0.424 211 A N 4.145 126.897 122.820 -0.114 0.000 2.356 211 A HA 0.781 5.101 4.320 0.000 0.000 0.310 211 A C -1.283 176.262 177.584 -0.064 0.000 1.075 211 A CA -0.498 51.490 52.037 -0.081 0.000 0.746 211 A CB 1.162 20.117 19.000 -0.074 0.000 1.221 211 A HN 1.405 nan 8.150 nan 0.000 0.443 212 H N 4.040 123.008 119.070 -0.170 0.000 2.736 212 H HA 0.454 5.010 4.556 0.000 0.000 0.271 212 H C -2.350 172.905 175.328 -0.122 0.000 1.184 212 H CA -2.226 53.706 56.048 -0.195 0.000 1.378 212 H CB 1.322 30.959 29.762 -0.208 0.000 1.428 212 H HN 0.331 nan 8.280 nan 0.000 0.500 213 P HA -0.205 nan 4.420 nan 0.000 0.216 213 P C 1.259 178.379 177.300 -0.300 0.000 1.153 213 P CA 2.044 65.018 63.100 -0.211 0.000 0.858 213 P CB 0.179 31.783 31.700 -0.161 0.000 0.789 214 A N -0.321 122.190 122.820 -0.516 0.000 2.131 214 A HA -0.140 4.180 4.320 0.000 0.000 0.220 214 A C 1.936 179.380 177.584 -0.234 0.000 1.158 214 A CA 2.044 53.852 52.037 -0.381 0.000 0.665 214 A CB -1.217 17.524 19.000 -0.433 0.000 0.795 214 A HN 0.379 nan 8.150 nan 0.000 0.460 215 S N -2.244 113.334 115.700 -0.203 0.000 2.650 215 S HA 0.306 4.776 4.470 0.000 0.000 0.240 215 S C 0.408 174.997 174.600 -0.018 0.000 1.007 215 S CA 0.518 58.712 58.200 -0.010 0.000 0.984 215 S CB -0.283 63.005 63.200 0.147 0.000 0.910 215 S HN 0.631 nan 8.310 nan 0.000 0.509 216 S N 1.399 117.058 115.700 -0.068 0.000 3.447 216 S HA -0.133 4.337 4.470 0.000 0.000 0.371 216 S C 0.004 174.589 174.600 -0.026 0.000 0.951 216 S CA 0.897 59.066 58.200 -0.052 0.000 1.269 216 S CB -1.981 61.195 63.200 -0.040 0.000 0.919 216 S HN 0.743 nan 8.310 nan 0.000 0.516 217 T N 1.890 116.436 114.554 -0.014 0.000 2.823 217 T HA 0.567 4.917 4.350 0.000 0.000 0.279 217 T C -0.085 174.601 174.700 -0.023 0.000 0.998 217 T CA -0.613 61.486 62.100 -0.001 0.000 0.994 217 T CB 1.375 70.267 68.868 0.040 0.000 0.960 217 T HN 0.243 nan 8.240 nan 0.000 0.448 218 K N 2.146 122.524 120.400 -0.036 0.000 2.613 218 K HA 0.579 4.899 4.320 0.000 0.000 0.248 218 K C -0.969 175.594 176.600 -0.060 0.000 0.959 218 K CA -0.683 55.572 56.287 -0.053 0.000 0.855 218 K CB 1.884 34.355 32.500 -0.048 0.000 1.143 218 K HN 0.450 nan 8.250 nan 0.000 0.437 219 V N -0.265 119.601 119.914 -0.080 0.000 2.715 219 V HA 0.635 4.755 4.120 0.000 0.000 0.310 219 V C -1.193 174.843 176.094 -0.096 0.000 1.054 219 V CA -0.481 61.771 62.300 -0.081 0.000 0.928 219 V CB 1.940 33.708 31.823 -0.091 0.000 1.007 219 V HN 0.581 nan 8.190 nan 0.000 0.437 220 D N 3.783 124.135 120.400 -0.079 0.000 2.408 220 D HA 0.472 5.112 4.640 0.000 0.000 0.243 220 D C -0.721 175.537 176.300 -0.071 0.000 1.075 220 D CA -0.298 53.651 54.000 -0.085 0.000 0.832 220 D CB 1.900 42.663 40.800 -0.062 0.000 1.162 220 D HN 0.529 nan 8.370 nan 0.000 0.515 221 K N 1.959 122.306 120.400 -0.089 0.000 2.389 221 K HA 0.198 4.518 4.320 0.000 0.000 0.261 221 K C -0.037 176.550 176.600 -0.022 0.000 1.014 221 K CA -0.635 55.620 56.287 -0.053 0.000 0.920 221 K CB 2.135 34.597 32.500 -0.062 0.000 1.149 221 K HN 0.248 nan 8.250 nan 0.000 0.444 222 K N 3.591 123.996 120.400 0.007 0.000 2.402 222 K HA 0.039 4.359 4.320 0.000 0.000 0.285 222 K C 0.227 176.862 176.600 0.058 0.000 1.054 222 K CA -0.345 55.963 56.287 0.034 0.000 1.001 222 K CB 0.061 32.580 32.500 0.032 0.000 0.946 222 K HN 0.508 nan 8.250 nan 0.000 0.473 223 I N 4.540 125.165 120.570 0.092 0.000 2.337 223 I HA 0.210 4.380 4.170 0.000 0.000 0.291 223 I C -0.514 175.656 176.117 0.087 0.000 1.046 223 I CA -0.471 60.895 61.300 0.109 0.000 1.324 223 I CB 0.941 39.049 38.000 0.179 0.000 1.409 223 I HN 0.268 nan 8.210 nan 0.000 0.494 224 V N 4.352 124.308 119.914 0.071 0.000 2.713 224 V HA 0.719 4.839 4.120 0.000 0.000 0.307 224 V C -2.243 173.882 176.094 0.051 0.000 1.052 224 V CA -2.013 60.320 62.300 0.055 0.000 0.967 224 V CB 0.476 32.326 31.823 0.045 0.000 1.019 224 V HN 0.692 nan 8.190 nan 0.000 0.459 225 P HA 0.186 nan 4.420 nan 0.000 0.269 225 P C -0.242 177.077 177.300 0.033 0.000 1.209 225 P CA -0.324 62.798 63.100 0.036 0.000 0.776 225 P CB 0.312 32.030 31.700 0.029 0.000 0.876 226 R N 1.823 122.341 120.500 0.030 0.000 2.583 226 R HA 0.123 4.463 4.340 0.000 0.000 0.274 226 R C -0.342 175.970 176.300 0.020 0.000 0.998 226 R CA 0.529 56.644 56.100 0.025 0.000 1.081 226 R CB -0.133 30.181 30.300 0.022 0.000 0.940 226 R HN 0.401 nan 8.270 nan 0.000 0.413 227 D N 1.401 121.811 120.400 0.017 0.000 2.269 227 D HA 0.408 5.048 4.640 0.000 0.000 0.244 227 D C -0.239 176.067 176.300 0.010 0.000 0.992 227 D CA -0.401 53.607 54.000 0.014 0.000 0.894 227 D CB 1.885 42.693 40.800 0.014 0.000 1.248 227 D HN 0.718 nan 8.370 nan 0.000 0.468 228 C N 0.000 119.305 119.300 0.009 0.000 2.653 228 C HA 0.000 4.460 4.460 0.000 0.000 0.325 228 C CA 0.000 59.022 59.018 0.006 0.000 1.963 228 C CB 0.000 27.744 27.740 0.007 0.000 2.134 228 C HN 0.000 nan 8.230 nan 0.000 0.568