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 1yex_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLINTKIKPF KNQAFKNGEF IEVTEKDTEG RWSVFFFYPA DFTFVCPTEL DATA SEQUENCE GDVADHYEEL QKLGVDVYSV STDTHFDHKA WHSSSETIAK IKYAMIGDPT DATA SEQUENCE GALTRNFDNM REDEGLADRA TFVVDPQGII QAIEVTAEGI GRDASDLLRK DATA SEQUENCE IKAAQYVAAH PGEVCPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.625 174.600 0.042 0.000 1.055 1 S CA 0.000 58.223 58.200 0.038 0.000 1.107 1 S CB 0.000 63.230 63.200 0.051 0.000 0.593 2 L N 0.679 121.946 121.223 0.074 0.000 2.610 2 L HA 0.322 4.662 4.340 0.000 0.000 0.232 2 L C 0.909 177.828 176.870 0.081 0.000 1.149 2 L CA 0.061 54.936 54.840 0.059 0.000 0.872 2 L CB -0.472 41.629 42.059 0.070 0.000 0.992 2 L HN 0.619 nan 8.230 nan 0.000 0.447 3 I N 0.950 121.577 120.570 0.095 0.000 2.845 3 I HA -0.177 3.993 4.170 0.000 0.000 0.296 3 I C 1.020 177.176 176.117 0.065 0.000 1.216 3 I CA 0.708 62.065 61.300 0.096 0.000 1.438 3 I CB -0.163 37.883 38.000 0.076 0.000 1.342 3 I HN 0.305 nan 8.210 nan 0.000 0.577 4 N N 2.019 120.761 118.700 0.071 0.000 2.741 4 N HA -0.197 4.543 4.740 0.000 0.000 0.251 4 N C -0.601 174.920 175.510 0.018 0.000 1.112 4 N CA 1.316 54.393 53.050 0.045 0.000 0.750 4 N CB -0.938 37.572 38.487 0.038 0.000 1.119 4 N HN 0.946 nan 8.380 nan 0.000 0.561 5 T N -3.370 111.188 114.554 0.006 0.000 2.949 5 T HA 0.460 4.810 4.350 0.000 0.000 0.287 5 T C -0.089 174.580 174.700 -0.050 0.000 1.034 5 T CA -0.984 61.097 62.100 -0.031 0.000 1.018 5 T CB 2.427 71.263 68.868 -0.055 0.000 1.135 5 T HN 0.191 nan 8.240 nan 0.000 0.532 6 K N 1.586 121.942 120.400 -0.072 0.000 2.205 6 K HA 0.429 4.749 4.320 0.000 0.000 0.279 6 K C 0.627 177.137 176.600 -0.149 0.000 1.027 6 K CA -1.003 55.234 56.287 -0.083 0.000 0.932 6 K CB 0.352 32.813 32.500 -0.066 0.000 1.032 6 K HN 0.714 nan 8.250 nan 0.000 0.466 7 I N 0.473 120.942 120.570 -0.168 0.000 2.892 7 I HA 0.050 4.221 4.170 0.000 0.000 0.287 7 I C -0.360 175.628 176.117 -0.216 0.000 1.205 7 I CA -0.197 60.914 61.300 -0.315 0.000 1.409 7 I CB 0.382 38.222 38.000 -0.266 0.000 1.367 7 I HN 0.441 nan 8.210 nan 0.000 0.597 8 K N 4.449 124.683 120.400 -0.277 0.000 2.098 8 K HA 0.460 4.780 4.320 0.000 0.000 0.257 8 K C -2.339 174.265 176.600 0.007 0.000 0.999 8 K CA -1.471 54.733 56.287 -0.138 0.000 0.924 8 K CB 0.360 32.758 32.500 -0.170 0.000 1.028 8 K HN 0.438 nan 8.250 nan 0.000 0.466 9 P HA 0.008 nan 4.420 nan 0.000 0.267 9 P C -1.139 176.243 177.300 0.137 0.000 1.200 9 P CA 0.112 63.221 63.100 0.014 0.000 0.772 9 P CB 0.265 31.939 31.700 -0.043 0.000 0.855 10 F N -1.139 118.782 119.950 -0.048 0.000 2.693 10 F HA 0.718 5.245 4.527 0.000 0.000 0.309 10 F C -1.225 174.563 175.800 -0.019 0.000 1.129 10 F CA -1.244 56.739 58.000 -0.029 0.000 0.948 10 F CB 1.946 40.939 39.000 -0.011 0.000 1.315 10 F HN 0.076 nan 8.300 nan 0.000 0.447 11 K N 2.410 122.892 120.400 0.136 0.000 2.687 11 K HA 0.535 4.856 4.320 0.000 0.000 0.249 11 K C -2.072 174.599 176.600 0.118 0.000 0.994 11 K CA -0.440 55.859 56.287 0.020 0.000 0.913 11 K CB 1.043 33.523 32.500 -0.034 0.000 1.202 11 K HN 0.870 nan 8.250 nan 0.000 0.460 12 N N 1.290 120.085 118.700 0.159 0.000 2.405 12 N HA 0.356 5.096 4.740 0.000 0.000 0.285 12 N C -1.449 174.056 175.510 -0.010 0.000 1.262 12 N CA -0.850 52.260 53.050 0.100 0.000 0.773 12 N CB 1.541 40.134 38.487 0.176 0.000 1.490 12 N HN 0.347 nan 8.380 nan 0.000 0.486 13 Q N 0.439 120.150 119.800 -0.150 0.000 2.214 13 Q HA 0.828 5.168 4.340 0.000 0.000 0.251 13 Q C -0.844 175.025 176.000 -0.217 0.000 0.936 13 Q CA -0.682 54.900 55.803 -0.367 0.000 0.894 13 Q CB 1.943 30.061 28.738 -1.033 0.000 1.252 13 Q HN 0.706 nan 8.270 nan 0.000 0.448 14 A N 1.077 123.838 122.820 -0.098 0.000 2.593 14 A HA 0.747 5.067 4.320 0.000 0.000 0.290 14 A C -1.894 175.905 177.584 0.358 0.000 1.126 14 A CA -0.627 51.511 52.037 0.168 0.000 0.695 14 A CB 1.385 20.500 19.000 0.192 0.000 1.290 14 A HN 0.543 nan 8.150 nan 0.000 0.414 15 F N 0.791 120.913 119.950 0.286 0.000 2.467 15 F HA 0.710 5.237 4.527 0.000 0.000 0.336 15 F C -0.175 175.663 175.800 0.063 0.000 1.123 15 F CA -0.357 57.822 58.000 0.299 0.000 0.964 15 F CB 1.390 40.603 39.000 0.355 0.000 1.136 15 F HN 0.497 nan 8.300 nan 0.000 0.447 16 K N 5.742 125.719 120.400 -0.706 0.000 2.637 16 K HA 0.295 4.615 4.320 0.000 0.000 0.248 16 K C -0.835 175.286 176.600 -0.798 0.000 0.971 16 K CA -0.548 55.354 56.287 -0.641 0.000 0.858 16 K CB 0.669 33.016 32.500 -0.254 0.000 1.170 16 K HN 0.903 nan 8.250 nan 0.000 0.443 17 N N 3.058 121.243 118.700 -0.858 0.000 2.667 17 N HA -0.239 4.501 4.740 0.000 0.000 0.263 17 N C 0.445 175.671 175.510 -0.473 0.000 1.038 17 N CA 0.757 53.499 53.050 -0.514 0.000 0.749 17 N CB -0.734 37.595 38.487 -0.263 0.000 0.892 17 N HN 1.079 nan 8.380 nan 0.000 0.546 18 G N -1.029 107.394 108.800 -0.629 0.000 2.175 18 G HA2 -0.360 3.600 3.960 0.000 0.000 0.265 18 G HA3 -0.360 3.600 3.960 0.000 0.000 0.265 18 G C -0.020 174.753 174.900 -0.211 0.000 0.979 18 G CA 1.041 46.074 45.100 -0.111 0.000 0.663 18 G HN 0.589 nan 8.290 nan 0.000 0.533 19 E N -1.209 118.703 120.200 -0.480 0.000 2.299 19 E HA 0.753 5.103 4.350 0.000 0.000 0.265 19 E C -0.932 175.601 176.600 -0.111 0.000 0.911 19 E CA -0.897 55.355 56.400 -0.247 0.000 0.789 19 E CB 0.777 30.384 29.700 -0.155 0.000 1.246 19 E HN -0.018 nan 8.360 nan 0.000 0.427 20 F N 2.952 122.952 119.950 0.084 0.000 2.388 20 F HA 0.456 4.983 4.527 0.000 0.000 0.358 20 F C 0.074 175.884 175.800 0.018 0.000 1.122 20 F CA -1.023 57.042 58.000 0.109 0.000 1.056 20 F CB 0.453 39.556 39.000 0.172 0.000 1.155 20 F HN 0.324 nan 8.300 nan 0.000 0.461 21 I N -0.750 119.930 120.570 0.184 0.000 3.067 21 I HA 0.693 4.863 4.170 0.000 0.000 0.312 21 I C -0.862 175.267 176.117 0.020 0.000 1.073 21 I CA -1.080 60.268 61.300 0.080 0.000 1.016 21 I CB 2.382 40.417 38.000 0.059 0.000 1.227 21 I HN 0.483 nan 8.210 nan 0.000 0.456 22 E N 2.208 122.412 120.200 0.006 0.000 2.179 22 E HA 0.625 4.975 4.350 0.000 0.000 0.275 22 E C -1.740 174.862 176.600 0.003 0.000 0.945 22 E CA -0.740 55.647 56.400 -0.022 0.000 0.792 22 E CB 2.043 31.722 29.700 -0.035 0.000 1.125 22 E HN 0.563 nan 8.360 nan 0.000 0.397 23 V N 3.673 123.598 119.914 0.019 0.000 2.604 23 V HA 0.536 4.656 4.120 0.000 0.000 0.305 23 V C 0.069 176.078 176.094 -0.142 0.000 1.043 23 V CA -0.430 61.882 62.300 0.020 0.000 0.888 23 V CB 1.642 33.549 31.823 0.141 0.000 0.995 23 V HN 0.957 nan 8.190 nan 0.000 0.429 24 T N -0.568 113.740 114.554 -0.410 0.000 2.778 24 T HA 0.391 4.741 4.350 0.000 0.000 0.293 24 T C 0.761 174.797 174.700 -1.106 0.000 1.144 24 T CA -0.119 61.422 62.100 -0.931 0.000 1.010 24 T CB 1.926 70.508 68.868 -0.477 0.000 1.325 24 T HN 0.637 nan 8.240 nan 0.000 0.515 25 E N 0.822 120.350 120.200 -1.120 0.000 2.204 25 E HA -0.144 4.206 4.350 0.000 0.000 0.195 25 E C 1.301 177.795 176.600 -0.178 0.000 0.990 25 E CA 0.994 57.129 56.400 -0.442 0.000 0.821 25 E CB -0.364 29.226 29.700 -0.184 0.000 0.750 25 E HN 0.621 nan 8.360 nan 0.000 0.477 26 K N 1.041 121.323 120.400 -0.197 0.000 2.160 26 K HA -0.162 4.158 4.320 0.000 0.000 0.206 26 K C 1.545 178.119 176.600 -0.044 0.000 1.047 26 K CA 1.618 57.847 56.287 -0.096 0.000 0.930 26 K CB -0.386 32.058 32.500 -0.094 0.000 0.720 26 K HN 0.203 nan 8.250 nan 0.000 0.450 27 D N 0.081 120.449 120.400 -0.054 0.000 2.263 27 D HA -0.103 4.537 4.640 0.000 0.000 0.208 27 D C 1.796 178.167 176.300 0.119 0.000 0.971 27 D CA 1.583 55.606 54.000 0.037 0.000 0.867 27 D CB -0.054 40.776 40.800 0.050 0.000 0.929 27 D HN 0.427 nan 8.370 nan 0.000 0.492 28 T N -2.556 112.071 114.554 0.122 0.000 3.057 28 T HA 0.073 4.423 4.350 0.000 0.000 0.254 28 T C 0.690 175.458 174.700 0.113 0.000 1.094 28 T CA -0.274 61.944 62.100 0.197 0.000 1.088 28 T CB -0.092 68.964 68.868 0.313 0.000 0.934 28 T HN -0.010 nan 8.240 nan 0.000 0.497 29 E N 1.336 121.571 120.200 0.057 0.000 2.452 29 E HA 0.383 4.733 4.350 0.000 0.000 0.261 29 E C 1.221 177.827 176.600 0.011 0.000 0.987 29 E CA 0.561 56.970 56.400 0.016 0.000 0.926 29 E CB 0.064 29.762 29.700 -0.003 0.000 0.934 29 E HN 0.508 nan 8.360 nan 0.000 0.452 30 G N 2.853 111.640 108.800 -0.021 0.000 2.184 30 G HA2 -0.280 3.680 3.960 0.000 0.000 0.264 30 G HA3 -0.280 3.680 3.960 0.000 0.000 0.264 30 G C 0.141 175.038 174.900 -0.006 0.000 0.975 30 G CA 0.080 45.168 45.100 -0.020 0.000 0.642 30 G HN 0.390 nan 8.290 nan 0.000 0.536 31 R N -1.536 118.963 120.500 -0.001 0.000 2.888 31 R HA 0.599 4.939 4.340 0.000 0.000 0.266 31 R C -0.961 175.342 176.300 0.006 0.000 1.020 31 R CA -0.984 55.153 56.100 0.062 0.000 0.963 31 R CB 0.768 31.144 30.300 0.128 0.000 1.197 31 R HN 0.129 nan 8.270 nan 0.000 0.481 32 W N 0.373 121.732 121.300 0.098 0.000 2.417 32 W HA 0.390 5.050 4.660 0.000 0.000 0.317 32 W C -0.038 176.563 176.519 0.137 0.000 1.121 32 W CA 0.187 57.601 57.345 0.115 0.000 1.208 32 W CB 1.518 31.026 29.460 0.080 0.000 1.253 32 W HN 0.309 nan 8.180 nan 0.000 0.533 33 S N 1.384 117.323 115.700 0.399 0.000 2.548 33 S HA 0.696 5.166 4.470 0.000 0.000 0.286 33 S C -1.221 173.585 174.600 0.343 0.000 1.098 33 S CA -0.889 57.513 58.200 0.336 0.000 0.930 33 S CB 1.859 65.322 63.200 0.438 0.000 1.070 33 S HN 0.137 nan 8.310 nan 0.000 0.480 34 V N 2.748 122.762 119.914 0.167 0.000 2.444 34 V HA 0.498 4.618 4.120 0.000 0.000 0.294 34 V C -1.484 174.656 176.094 0.076 0.000 1.022 34 V CA -0.508 61.906 62.300 0.190 0.000 0.850 34 V CB 0.902 32.778 31.823 0.088 0.000 0.992 34 V HN 0.820 nan 8.190 nan 0.000 0.426 35 F N 4.983 125.032 119.950 0.165 0.000 2.361 35 F HA 0.497 5.024 4.527 0.000 0.000 0.364 35 F C -0.273 175.555 175.800 0.046 0.000 1.117 35 F CA -0.577 57.419 58.000 -0.006 0.000 1.071 35 F CB 1.295 40.106 39.000 -0.315 0.000 1.188 35 F HN 0.422 nan 8.300 nan 0.000 0.464 36 F N 5.249 125.179 119.950 -0.034 0.000 2.332 36 F HA 0.516 5.043 4.527 0.000 0.000 0.368 36 F C -1.100 174.738 175.800 0.062 0.000 1.110 36 F CA -0.902 57.127 58.000 0.048 0.000 1.087 36 F CB 0.189 39.169 39.000 -0.034 0.000 1.235 36 F HN 0.184 nan 8.300 nan 0.000 0.470 37 F N 6.041 125.957 119.950 -0.056 0.000 2.404 37 F HA 0.451 4.978 4.527 0.000 0.000 0.339 37 F C -0.498 175.345 175.800 0.073 0.000 1.105 37 F CA -0.641 57.382 58.000 0.039 0.000 1.087 37 F CB 0.941 39.932 39.000 -0.015 0.000 1.143 37 F HN 0.421 nan 8.300 nan 0.000 0.491 38 Y N 1.146 121.587 120.300 0.234 0.000 2.581 38 Y HA 0.568 5.119 4.550 0.000 0.000 0.345 38 Y C -2.685 173.320 175.900 0.176 0.000 1.036 38 Y CA -2.812 55.404 58.100 0.193 0.000 1.042 38 Y CB 0.943 39.574 38.460 0.284 0.000 1.289 38 Y HN 0.219 nan 8.280 nan 0.000 0.471 39 P HA 0.063 nan 4.420 nan 0.000 0.214 39 P C -0.444 176.848 177.300 -0.014 0.000 1.162 39 P CA 2.202 65.332 63.100 0.050 0.000 0.879 39 P CB 0.236 31.990 31.700 0.090 0.000 0.786 40 A N -1.335 121.534 122.820 0.082 0.000 2.540 40 A HA 0.428 4.748 4.320 0.000 0.000 0.297 40 A C -1.229 176.314 177.584 -0.069 0.000 1.056 40 A CA -0.627 51.407 52.037 -0.005 0.000 0.700 40 A CB 0.619 19.598 19.000 -0.035 0.000 1.280 40 A HN -0.169 nan 8.150 nan 0.000 0.398 41 D N 0.171 120.418 120.400 -0.256 0.000 2.354 41 D HA 0.420 5.060 4.640 0.000 0.000 0.238 41 D C 0.558 176.227 176.300 -1.051 0.000 1.250 41 D CA 0.422 53.733 54.000 -1.149 0.000 0.911 41 D CB -0.177 40.124 40.800 -0.831 0.000 1.163 41 D HN 0.553 nan 8.370 nan 0.000 0.456 42 F N -2.137 116.782 119.950 -1.720 0.000 3.105 42 F HA -0.261 4.266 4.527 0.000 0.000 0.280 42 F C 0.779 176.329 175.800 -0.417 0.000 0.894 42 F CA 0.719 58.290 58.000 -0.715 0.000 0.992 42 F CB -2.310 36.406 39.000 -0.473 0.000 1.047 42 F HN 0.157 nan 8.300 nan 0.000 0.607 43 T N -2.944 111.494 114.554 -0.194 0.000 2.845 43 T HA 0.417 4.767 4.350 0.000 0.000 0.288 43 T C 0.919 175.639 174.700 0.034 0.000 0.980 43 T CA -0.752 61.258 62.100 -0.149 0.000 1.071 43 T CB 0.922 69.773 68.868 -0.028 0.000 0.941 43 T HN 0.021 nan 8.240 nan 0.000 0.487 44 F N 1.553 121.586 119.950 0.138 0.000 2.287 44 F HA -0.006 4.521 4.527 0.000 0.000 0.301 44 F C 1.499 177.374 175.800 0.125 0.000 1.069 44 F CA -0.234 57.843 58.000 0.128 0.000 1.372 44 F CB -1.178 37.877 39.000 0.093 0.000 1.056 44 F HN 0.352 nan 8.300 nan 0.000 0.523 45 V N -0.141 119.938 119.914 0.275 0.000 2.872 45 V HA -0.163 3.957 4.120 0.000 0.000 0.307 45 V C 0.774 176.984 176.094 0.193 0.000 1.072 45 V CA -1.322 61.104 62.300 0.209 0.000 1.148 45 V CB 0.249 32.179 31.823 0.178 0.000 0.954 45 V HN 0.160 nan 8.190 nan 0.000 0.490 46 C N 7.592 126.981 119.300 0.148 0.000 2.421 46 C HA 0.036 4.496 4.460 0.000 0.000 0.401 46 C C -0.476 174.579 174.990 0.109 0.000 1.493 46 C CA -0.597 58.489 59.018 0.113 0.000 1.416 46 C CB -0.873 26.919 27.740 0.085 0.000 2.451 46 C HN 0.753 nan 8.230 nan 0.000 0.624 47 P HA -0.001 nan 4.420 nan 0.000 0.285 47 P C 1.081 178.369 177.300 -0.020 0.000 1.521 47 P CA 0.609 63.732 63.100 0.039 0.000 0.792 47 P CB -0.196 31.472 31.700 -0.053 0.000 1.613 48 T N 0.066 114.635 114.554 0.025 0.000 2.759 48 T HA -0.148 4.202 4.350 0.000 0.000 0.269 48 T C 1.614 176.322 174.700 0.012 0.000 1.042 48 T CA 1.433 63.543 62.100 0.016 0.000 1.140 48 T CB -0.186 68.707 68.868 0.042 0.000 0.864 48 T HN 0.409 nan 8.240 nan 0.000 0.455 49 E N 0.473 120.710 120.200 0.062 0.000 2.107 49 E HA 0.035 4.385 4.350 0.000 0.000 0.191 49 E C 2.163 178.673 176.600 -0.149 0.000 0.982 49 E CA 0.637 57.103 56.400 0.111 0.000 0.809 49 E CB -0.149 29.777 29.700 0.378 0.000 0.756 49 E HN 0.399 nan 8.360 nan 0.000 0.459 50 L N 0.148 121.262 121.223 -0.181 0.000 2.179 50 L HA -0.025 4.315 4.340 0.000 0.000 0.208 50 L C 2.418 179.132 176.870 -0.260 0.000 1.096 50 L CA 0.901 55.532 54.840 -0.348 0.000 0.779 50 L CB -0.240 41.610 42.059 -0.348 0.000 0.922 50 L HN 0.200 nan 8.230 nan 0.000 0.443 51 G N -0.923 107.767 108.800 -0.184 0.000 2.394 51 G HA2 -0.273 3.687 3.960 0.000 0.000 0.215 51 G HA3 -0.273 3.687 3.960 0.000 0.000 0.215 51 G C 1.197 176.054 174.900 -0.071 0.000 1.165 51 G CA 0.662 45.682 45.100 -0.133 0.000 0.784 51 G HN 0.264 nan 8.290 nan 0.000 0.535 52 D N 0.297 120.664 120.400 -0.054 0.000 2.117 52 D HA -0.103 4.537 4.640 0.000 0.000 0.197 52 D C 2.623 178.951 176.300 0.046 0.000 0.987 52 D CA 0.708 54.722 54.000 0.024 0.000 0.829 52 D CB -0.190 40.620 40.800 0.016 0.000 0.961 52 D HN 0.140 nan 8.370 nan 0.000 0.460 53 V N 0.561 120.403 119.914 -0.120 0.000 2.626 53 V HA -0.139 3.981 4.120 0.000 0.000 0.252 53 V C 2.470 178.568 176.094 0.007 0.000 1.067 53 V CA 1.527 63.728 62.300 -0.164 0.000 1.081 53 V CB -0.651 30.863 31.823 -0.514 0.000 0.686 53 V HN 0.277 nan 8.190 nan 0.000 0.468 54 A N -0.201 122.648 122.820 0.047 0.000 1.968 54 A HA -0.178 4.142 4.320 0.000 0.000 0.217 54 A C 1.980 179.642 177.584 0.130 0.000 1.169 54 A CA 1.655 53.766 52.037 0.123 0.000 0.638 54 A CB -0.423 18.559 19.000 -0.030 0.000 0.812 54 A HN 0.518 nan 8.150 nan 0.000 0.446 55 D N -0.318 120.137 120.400 0.092 0.000 2.084 55 D HA -0.117 4.523 4.640 0.000 0.000 0.196 55 D C 1.158 177.490 176.300 0.054 0.000 0.985 55 D CA 1.418 55.451 54.000 0.055 0.000 0.826 55 D CB -0.566 40.249 40.800 0.025 0.000 0.978 55 D HN 0.619 nan 8.370 nan 0.000 0.456 56 H N -1.035 118.051 119.070 0.026 0.000 2.553 56 H HA 0.003 4.559 4.556 0.000 0.000 0.269 56 H C 0.997 176.360 175.328 0.059 0.000 1.011 56 H CA -0.002 56.058 56.048 0.019 0.000 1.150 56 H CB -0.265 29.495 29.762 -0.003 0.000 1.339 56 H HN 0.140 nan 8.280 nan 0.000 0.604 57 Y N 1.062 121.397 120.300 0.059 0.000 2.421 57 Y HA -0.143 4.407 4.550 0.000 0.000 0.292 57 Y C 2.032 177.935 175.900 0.005 0.000 1.136 57 Y CA 1.049 59.165 58.100 0.026 0.000 1.255 57 Y CB 0.164 38.671 38.460 0.079 0.000 0.991 57 Y HN 0.136 nan 8.280 nan 0.000 0.552 58 E N 0.527 120.700 120.200 -0.045 0.000 2.015 58 E HA -0.158 4.192 4.350 0.000 0.000 0.191 58 E C 2.043 178.557 176.600 -0.144 0.000 0.991 58 E CA 1.943 58.261 56.400 -0.136 0.000 0.802 58 E CB -0.191 29.465 29.700 -0.073 0.000 0.759 58 E HN 0.609 nan 8.360 nan 0.000 0.447 59 E N 0.370 120.525 120.200 -0.076 0.000 2.033 59 E HA -0.221 4.129 4.350 0.000 0.000 0.199 59 E C 2.384 178.936 176.600 -0.079 0.000 1.011 59 E CA 1.370 57.735 56.400 -0.058 0.000 0.815 59 E CB -0.438 29.258 29.700 -0.006 0.000 0.755 59 E HN 0.233 nan 8.360 nan 0.000 0.451 60 L N 1.119 122.306 121.223 -0.060 0.000 2.010 60 L HA -0.303 4.037 4.340 0.000 0.000 0.219 60 L C 2.773 179.558 176.870 -0.142 0.000 1.077 60 L CA 1.394 56.190 54.840 -0.074 0.000 0.773 60 L CB -0.620 41.429 42.059 -0.017 0.000 0.892 60 L HN 0.197 nan 8.230 nan 0.000 0.436 61 Q N 0.024 119.654 119.800 -0.283 0.000 2.170 61 Q HA -0.206 4.135 4.340 0.000 0.000 0.203 61 Q C 2.203 178.107 176.000 -0.161 0.000 0.976 61 Q CA 1.394 57.018 55.803 -0.299 0.000 0.858 61 Q CB -0.140 28.297 28.738 -0.503 0.000 0.907 61 Q HN 0.542 nan 8.270 nan 0.000 0.433 62 K N 0.305 120.625 120.400 -0.133 0.000 2.097 62 K HA -0.054 4.266 4.320 0.000 0.000 0.206 62 K C 1.910 178.472 176.600 -0.064 0.000 1.049 62 K CA 0.746 56.982 56.287 -0.085 0.000 0.933 62 K CB -0.027 32.430 32.500 -0.072 0.000 0.717 62 K HN 0.162 nan 8.250 nan 0.000 0.442 63 L N -0.007 121.173 121.223 -0.073 0.000 2.599 63 L HA 0.092 4.432 4.340 0.000 0.000 0.230 63 L C 0.936 177.781 176.870 -0.041 0.000 1.141 63 L CA 0.267 55.062 54.840 -0.075 0.000 0.877 63 L CB -0.191 41.799 42.059 -0.116 0.000 1.009 63 L HN 0.403 nan 8.230 nan 0.000 0.447 64 G N 0.347 109.140 108.800 -0.012 0.000 2.160 64 G HA2 -0.242 3.718 3.960 0.000 0.000 0.251 64 G HA3 -0.242 3.718 3.960 0.000 0.000 0.251 64 G C 0.061 175.035 174.900 0.124 0.000 1.008 64 G CA 0.058 45.194 45.100 0.059 0.000 0.724 64 G HN 0.141 nan 8.290 nan 0.000 0.514 65 V N 1.365 121.317 119.914 0.063 0.000 2.350 65 V HA 0.399 4.519 4.120 0.000 0.000 0.276 65 V C -0.033 176.093 176.094 0.054 0.000 1.028 65 V CA -0.983 61.387 62.300 0.117 0.000 0.860 65 V CB 1.544 33.407 31.823 0.066 0.000 0.990 65 V HN 0.267 nan 8.190 nan 0.000 0.453 66 D N 3.368 123.804 120.400 0.060 0.000 2.264 66 D HA 0.509 5.149 4.640 0.000 0.000 0.249 66 D C -0.389 175.756 176.300 -0.259 0.000 1.070 66 D CA -0.063 53.889 54.000 -0.080 0.000 0.912 66 D CB 2.450 43.191 40.800 -0.098 0.000 1.193 66 D HN 0.254 nan 8.370 nan 0.000 0.427 67 V N 2.236 121.877 119.914 -0.455 0.000 2.680 67 V HA 0.399 4.520 4.120 0.000 0.000 0.309 67 V C -1.097 174.396 176.094 -1.001 0.000 1.052 67 V CA -0.706 61.199 62.300 -0.658 0.000 0.908 67 V CB 1.328 32.697 31.823 -0.757 0.000 1.001 67 V HN 0.412 nan 8.190 nan 0.000 0.431 68 Y N 1.676 121.710 120.300 -0.444 0.000 2.354 68 Y HA 0.536 5.086 4.550 0.000 0.000 0.330 68 Y C 0.386 176.150 175.900 -0.227 0.000 1.011 68 Y CA -0.686 57.219 58.100 -0.326 0.000 1.099 68 Y CB 2.179 40.320 38.460 -0.532 0.000 1.179 68 Y HN 0.660 nan 8.280 nan 0.000 0.442 69 S N 1.638 117.410 115.700 0.120 0.000 2.617 69 S HA 0.912 5.382 4.470 0.000 0.000 0.283 69 S C -0.785 173.901 174.600 0.144 0.000 1.189 69 S CA -0.635 57.710 58.200 0.241 0.000 1.036 69 S CB 1.844 65.287 63.200 0.404 0.000 1.014 69 S HN 0.371 nan 8.310 nan 0.000 0.522 70 V N 1.501 121.437 119.914 0.037 0.000 2.808 70 V HA 0.825 4.945 4.120 0.000 0.000 0.308 70 V C -0.348 175.601 176.094 -0.242 0.000 1.099 70 V CA -0.465 61.737 62.300 -0.163 0.000 0.920 70 V CB 1.730 33.169 31.823 -0.641 0.000 1.014 70 V HN 1.275 nan 8.190 nan 0.000 0.425 71 S N 0.698 116.293 115.700 -0.175 0.000 2.638 71 S HA 0.455 4.925 4.470 0.000 0.000 0.274 71 S C 0.524 175.109 174.600 -0.026 0.000 1.157 71 S CA 0.111 58.138 58.200 -0.288 0.000 0.826 71 S CB 1.852 64.617 63.200 -0.726 0.000 1.139 71 S HN 1.074 nan 8.310 nan 0.000 0.474 72 T N -1.267 113.268 114.554 -0.031 0.000 3.160 72 T HA 0.138 4.488 4.350 0.000 0.000 0.257 72 T C 0.171 174.862 174.700 -0.015 0.000 1.147 72 T CA 0.264 62.367 62.100 0.004 0.000 1.064 72 T CB -0.732 68.138 68.868 0.003 0.000 0.949 72 T HN 0.583 nan 8.240 nan 0.000 0.526 73 D N 2.784 123.163 120.400 -0.035 0.000 2.398 73 D HA 0.238 4.878 4.640 0.000 0.000 0.247 73 D C 0.878 177.060 176.300 -0.197 0.000 1.227 73 D CA 0.167 54.109 54.000 -0.096 0.000 0.980 73 D CB 1.080 41.824 40.800 -0.094 0.000 1.106 73 D HN 0.447 nan 8.370 nan 0.000 0.493 74 T N -2.320 112.095 114.554 -0.231 0.000 2.862 74 T HA 0.113 4.463 4.350 0.000 0.000 0.276 74 T C 1.564 175.984 174.700 -0.467 0.000 0.974 74 T CA -0.534 61.433 62.100 -0.222 0.000 0.966 74 T CB 0.794 69.594 68.868 -0.112 0.000 1.072 74 T HN 0.429 nan 8.240 nan 0.000 0.538 75 H N 0.281 119.067 119.070 -0.474 0.000 2.353 75 H HA -0.057 4.499 4.556 0.000 0.000 0.300 75 H C 1.797 177.003 175.328 -0.203 0.000 1.090 75 H CA 1.382 57.236 56.048 -0.323 0.000 1.327 75 H CB -1.165 28.328 29.762 -0.448 0.000 1.383 75 H HN 0.665 nan 8.280 nan 0.000 0.508 76 F N 2.083 121.700 119.950 -0.555 0.000 2.091 76 F HA -0.200 4.327 4.527 0.000 0.000 0.299 76 F C 2.348 178.128 175.800 -0.033 0.000 1.103 76 F CA 1.363 59.237 58.000 -0.209 0.000 1.228 76 F CB -0.260 38.570 39.000 -0.283 0.000 0.984 76 F HN 0.109 nan 8.300 nan 0.000 0.477 77 D N -0.988 119.466 120.400 0.090 0.000 2.144 77 D HA -0.154 4.486 4.640 0.000 0.000 0.199 77 D C 2.093 178.530 176.300 0.229 0.000 0.984 77 D CA 1.282 55.384 54.000 0.170 0.000 0.834 77 D CB -0.525 40.319 40.800 0.072 0.000 0.955 77 D HN 0.321 nan 8.370 nan 0.000 0.465 78 H N 0.851 120.021 119.070 0.167 0.000 2.321 78 H HA -0.049 4.507 4.556 0.000 0.000 0.300 78 H C 2.083 177.368 175.328 -0.073 0.000 1.087 78 H CA 1.121 57.269 56.048 0.166 0.000 1.319 78 H CB -0.296 29.617 29.762 0.251 0.000 1.379 78 H HN 0.202 nan 8.280 nan 0.000 0.501 79 K N 0.841 121.119 120.400 -0.203 0.000 2.044 79 K HA -0.154 4.166 4.320 0.000 0.000 0.210 79 K C 2.335 178.799 176.600 -0.226 0.000 1.049 79 K CA 1.495 57.274 56.287 -0.846 0.000 0.927 79 K CB -0.127 32.112 32.500 -0.436 0.000 0.713 79 K HN 0.195 nan 8.250 nan 0.000 0.443 80 A N 0.362 123.239 122.820 0.095 0.000 1.933 80 A HA -0.182 4.138 4.320 0.000 0.000 0.218 80 A C 1.909 179.742 177.584 0.415 0.000 1.175 80 A CA 1.395 53.601 52.037 0.280 0.000 0.628 80 A CB -1.016 18.224 19.000 0.401 0.000 0.814 80 A HN 0.730 nan 8.150 nan 0.000 0.444 81 W N 0.144 121.450 121.300 0.010 0.000 2.388 81 W HA -0.128 4.532 4.660 0.000 0.000 0.294 81 W C 2.086 178.522 176.519 -0.140 0.000 1.212 81 W CA 1.504 58.606 57.345 -0.406 0.000 1.271 81 W CB -0.859 28.140 29.460 -0.768 0.000 1.126 81 W HN 0.637 nan 8.180 nan 0.000 0.535 82 H N -0.052 118.986 119.070 -0.054 0.000 2.387 82 H HA -0.108 4.449 4.556 0.000 0.000 0.299 82 H C 1.799 177.080 175.328 -0.078 0.000 1.099 82 H CA 2.200 58.166 56.048 -0.136 0.000 1.315 82 H CB -0.362 29.369 29.762 -0.052 0.000 1.380 82 H HN -0.014 nan 8.280 nan 0.000 0.513 83 S N -0.994 114.690 115.700 -0.026 0.000 2.519 83 S HA 0.219 4.689 4.470 0.000 0.000 0.245 83 S C 0.894 175.506 174.600 0.021 0.000 1.152 83 S CA 0.139 58.313 58.200 -0.044 0.000 1.175 83 S CB 0.009 63.225 63.200 0.027 0.000 0.829 83 S HN 0.415 nan 8.310 nan 0.000 0.472 84 S N -0.412 115.303 115.700 0.025 0.000 2.615 84 S HA 0.315 4.785 4.470 0.000 0.000 0.277 84 S C 0.029 174.667 174.600 0.062 0.000 1.068 84 S CA 0.138 58.407 58.200 0.115 0.000 1.315 84 S CB 0.422 63.816 63.200 0.323 0.000 1.193 84 S HN 0.442 nan 8.310 nan 0.000 0.656 85 S N 0.394 116.048 115.700 -0.076 0.000 2.521 85 S HA 0.520 4.990 4.470 0.000 0.000 0.295 85 S C 0.329 174.802 174.600 -0.212 0.000 1.098 85 S CA -0.447 57.670 58.200 -0.139 0.000 0.999 85 S CB 1.853 64.878 63.200 -0.291 0.000 1.034 85 S HN 0.372 nan 8.310 nan 0.000 0.483 86 E N 2.123 122.232 120.200 -0.151 0.000 2.072 86 E HA -0.081 4.269 4.350 0.000 0.000 0.190 86 E C 1.461 177.942 176.600 -0.198 0.000 0.982 86 E CA 1.448 57.753 56.400 -0.158 0.000 0.803 86 E CB -0.173 29.468 29.700 -0.098 0.000 0.755 86 E HN 0.750 nan 8.360 nan 0.000 0.453 87 T N 1.824 116.261 114.554 -0.194 0.000 2.665 87 T HA -0.152 4.198 4.350 0.000 0.000 0.268 87 T C 1.783 176.291 174.700 -0.321 0.000 1.035 87 T CA 0.976 62.945 62.100 -0.218 0.000 1.151 87 T CB -0.073 68.677 68.868 -0.197 0.000 0.862 87 T HN 0.077 nan 8.240 nan 0.000 0.438 88 I N 1.423 121.711 120.570 -0.470 0.000 2.676 88 I HA 0.052 4.222 4.170 0.000 0.000 0.259 88 I C 2.772 178.673 176.117 -0.359 0.000 1.194 88 I CA 0.352 61.306 61.300 -0.577 0.000 1.473 88 I CB -1.677 35.697 38.000 -1.043 0.000 1.096 88 I HN 0.170 nan 8.210 nan 0.000 0.443 89 A N 1.216 123.781 122.820 -0.424 0.000 2.019 89 A HA -0.180 4.140 4.320 0.000 0.000 0.219 89 A C 2.266 179.700 177.584 -0.249 0.000 1.164 89 A CA 1.179 52.884 52.037 -0.554 0.000 0.644 89 A CB -0.424 18.337 19.000 -0.398 0.000 0.805 89 A HN 0.372 nan 8.150 nan 0.000 0.449 90 K N -0.359 119.930 120.400 -0.185 0.000 2.283 90 K HA 0.046 4.366 4.320 0.000 0.000 0.202 90 K C 0.037 176.554 176.600 -0.139 0.000 1.048 90 K CA 0.339 56.551 56.287 -0.125 0.000 0.948 90 K CB -0.299 32.127 32.500 -0.122 0.000 0.742 90 K HN 0.493 nan 8.250 nan 0.000 0.458 91 I N 2.395 122.838 120.570 -0.212 0.000 2.662 91 I HA -0.127 4.043 4.170 0.000 0.000 0.285 91 I C 0.990 176.825 176.117 -0.470 0.000 1.161 91 I CA 0.799 61.773 61.300 -0.544 0.000 1.415 91 I CB 0.433 37.975 38.000 -0.763 0.000 1.385 91 I HN 0.101 nan 8.210 nan 0.000 0.552 92 K N 5.659 125.708 120.400 -0.585 0.000 2.402 92 K HA 0.124 4.444 4.320 0.000 0.000 0.204 92 K C -0.446 175.896 176.600 -0.430 0.000 1.056 92 K CA -0.193 55.883 56.287 -0.353 0.000 1.069 92 K CB 0.504 32.968 32.500 -0.059 0.000 0.888 92 K HN 0.547 nan 8.250 nan 0.000 0.546 93 Y N -0.150 119.785 120.300 -0.609 0.000 2.392 93 Y HA 0.649 5.199 4.550 0.000 0.000 0.323 93 Y C 0.251 175.938 175.900 -0.355 0.000 1.291 93 Y CA -2.094 55.654 58.100 -0.587 0.000 1.345 93 Y CB 0.270 38.184 38.460 -0.910 0.000 1.320 93 Y HN -0.161 nan 8.280 nan 0.000 0.518 94 A N 2.815 125.626 122.820 -0.014 0.000 2.511 94 A HA 0.379 4.699 4.320 0.000 0.000 0.242 94 A C -0.313 177.369 177.584 0.163 0.000 1.069 94 A CA -0.321 51.752 52.037 0.061 0.000 0.763 94 A CB -0.440 18.680 19.000 0.201 0.000 1.001 94 A HN 0.803 nan 8.150 nan 0.000 0.498 95 M N 3.585 123.268 119.600 0.137 0.000 2.044 95 M HA 0.335 4.815 4.480 0.000 0.000 0.333 95 M C -0.825 175.629 176.300 0.256 0.000 1.004 95 M CA 0.184 55.558 55.300 0.122 0.000 0.954 95 M CB 0.826 33.444 32.600 0.031 0.000 1.468 95 M HN 0.536 nan 8.290 nan 0.000 0.414 96 I N 1.931 122.640 120.570 0.230 0.000 2.428 96 I HA 0.386 4.556 4.170 0.000 0.000 0.289 96 I C 0.881 177.220 176.117 0.371 0.000 1.019 96 I CA -0.331 61.122 61.300 0.255 0.000 1.351 96 I CB 1.369 39.458 38.000 0.148 0.000 1.412 96 I HN 0.685 nan 8.210 nan 0.000 0.513 97 G N 2.878 111.848 108.800 0.283 0.000 2.335 97 G HA2 0.336 4.296 3.960 0.000 0.000 0.316 97 G HA3 0.336 4.296 3.960 0.000 0.000 0.316 97 G C -0.814 174.150 174.900 0.107 0.000 1.129 97 G CA -0.142 45.068 45.100 0.184 0.000 0.899 97 G HN 0.660 nan 8.290 nan 0.000 0.448 98 D N 2.535 122.990 120.400 0.091 0.000 2.943 98 D HA 0.279 4.919 4.640 0.000 0.000 0.347 98 D C -0.866 175.466 176.300 0.052 0.000 1.305 98 D CA -1.697 52.349 54.000 0.076 0.000 0.870 98 D CB 1.241 42.101 40.800 0.100 0.000 1.081 98 D HN 0.184 nan 8.370 nan 0.000 0.492 99 P HA -0.171 nan 4.420 nan 0.000 0.218 99 P C 1.293 178.611 177.300 0.029 0.000 1.148 99 P CA 1.227 64.344 63.100 0.029 0.000 0.822 99 P CB -0.056 31.663 31.700 0.032 0.000 0.784 100 T N -4.940 109.635 114.554 0.035 0.000 3.085 100 T HA 0.215 4.565 4.350 0.000 0.000 0.263 100 T C 1.672 176.389 174.700 0.028 0.000 1.127 100 T CA 0.837 62.955 62.100 0.029 0.000 1.103 100 T CB -1.231 67.656 68.868 0.031 0.000 0.921 100 T HN 0.258 nan 8.240 nan 0.000 0.510 101 G N 0.813 109.636 108.800 0.038 0.000 2.168 101 G HA2 -0.250 3.710 3.960 0.000 0.000 0.263 101 G HA3 -0.250 3.710 3.960 0.000 0.000 0.263 101 G C 1.163 176.085 174.900 0.037 0.000 0.977 101 G CA 0.374 45.498 45.100 0.039 0.000 0.659 101 G HN 1.106 nan 8.290 nan 0.000 0.533 102 A N -0.311 122.533 122.820 0.040 0.000 1.930 102 A HA 0.271 4.591 4.320 0.000 0.000 0.217 102 A C 2.367 179.972 177.584 0.036 0.000 1.175 102 A CA 1.814 53.870 52.037 0.030 0.000 0.627 102 A CB -0.257 18.766 19.000 0.038 0.000 0.815 102 A HN 0.820 nan 8.150 nan 0.000 0.443 103 L N -0.657 120.608 121.223 0.071 0.000 2.056 103 L HA -0.132 4.208 4.340 0.000 0.000 0.207 103 L C 2.632 179.625 176.870 0.205 0.000 1.078 103 L CA 2.020 56.912 54.840 0.085 0.000 0.749 103 L CB -0.564 41.523 42.059 0.048 0.000 0.901 103 L HN 0.397 nan 8.230 nan 0.000 0.433 104 T N -0.691 113.981 114.554 0.196 0.000 2.746 104 T HA -0.188 4.162 4.350 0.000 0.000 0.267 104 T C 1.930 176.589 174.700 -0.069 0.000 1.039 104 T CA 1.174 63.315 62.100 0.069 0.000 1.142 104 T CB -0.138 68.774 68.868 0.074 0.000 0.866 104 T HN 0.322 nan 8.240 nan 0.000 0.444 105 R N 0.912 121.392 120.500 -0.032 0.000 2.115 105 R HA 0.038 4.378 4.340 0.000 0.000 0.226 105 R C 2.344 178.581 176.300 -0.106 0.000 1.100 105 R CA 0.894 56.955 56.100 -0.064 0.000 0.980 105 R CB -0.208 30.067 30.300 -0.043 0.000 0.875 105 R HN 0.290 nan 8.270 nan 0.000 0.445 106 N N 0.425 119.052 118.700 -0.122 0.000 2.149 106 N HA -0.159 4.581 4.740 0.000 0.000 0.188 106 N C 0.818 176.070 175.510 -0.430 0.000 1.019 106 N CA 1.314 54.206 53.050 -0.264 0.000 0.857 106 N CB -0.173 38.117 38.487 -0.330 0.000 0.997 106 N HN 0.133 nan 8.380 nan 0.000 0.426 107 F N 0.707 120.424 119.950 -0.388 0.000 2.664 107 F HA 0.099 4.626 4.527 0.000 0.000 0.301 107 F C 0.468 176.043 175.800 -0.376 0.000 1.126 107 F CA -0.531 57.117 58.000 -0.587 0.000 1.373 107 F CB -0.326 38.042 39.000 -1.054 0.000 1.042 107 F HN -0.112 nan 8.300 nan 0.000 0.535 108 D N 1.660 121.986 120.400 -0.123 0.000 2.720 108 D HA -0.331 4.309 4.640 0.000 0.000 0.229 108 D C 0.466 176.729 176.300 -0.061 0.000 1.198 108 D CA 0.737 54.693 54.000 -0.073 0.000 0.639 108 D CB -1.192 39.585 40.800 -0.038 0.000 1.003 108 D HN 0.508 nan 8.370 nan 0.000 0.411 109 N N -0.299 118.314 118.700 -0.146 0.000 2.291 109 N HA 0.074 4.814 4.740 0.000 0.000 0.244 109 N C -0.195 175.216 175.510 -0.164 0.000 1.216 109 N CA -0.591 52.345 53.050 -0.191 0.000 0.879 109 N CB 0.116 38.333 38.487 -0.449 0.000 1.167 109 N HN 0.153 nan 8.380 nan 0.000 0.515 110 M N 1.623 121.163 119.600 -0.101 0.000 2.188 110 M HA 0.273 4.753 4.480 0.000 0.000 0.357 110 M C -0.412 175.864 176.300 -0.039 0.000 1.204 110 M CA -0.125 55.139 55.300 -0.061 0.000 1.095 110 M CB 0.614 33.189 32.600 -0.043 0.000 1.604 110 M HN -0.106 nan 8.290 nan 0.000 0.464 111 R N 3.854 124.339 120.500 -0.026 0.000 2.419 111 R HA 0.118 4.458 4.340 0.000 0.000 0.305 111 R C 0.555 176.848 176.300 -0.012 0.000 1.242 111 R CA -0.449 55.642 56.100 -0.015 0.000 1.105 111 R CB 0.230 30.526 30.300 -0.007 0.000 1.116 111 R HN 0.700 nan 8.270 nan 0.000 0.523 112 E N 1.778 121.970 120.200 -0.013 0.000 2.130 112 E HA -0.219 4.131 4.350 0.000 0.000 0.196 112 E C 0.884 177.480 176.600 -0.007 0.000 0.998 112 E CA 1.640 58.033 56.400 -0.011 0.000 0.806 112 E CB 0.099 29.793 29.700 -0.012 0.000 0.738 112 E HN 0.651 nan 8.360 nan 0.000 0.459 113 D N -0.551 119.846 120.400 -0.005 0.000 2.349 113 D HA -0.060 4.580 4.640 0.000 0.000 0.224 113 D C 1.031 177.331 176.300 -0.001 0.000 1.029 113 D CA 0.420 54.419 54.000 -0.002 0.000 0.879 113 D CB -0.114 40.685 40.800 -0.001 0.000 0.906 113 D HN 0.256 nan 8.370 nan 0.000 0.528 114 E N -0.839 119.361 120.200 -0.001 0.000 2.474 114 E HA 0.231 4.581 4.350 0.000 0.000 0.215 114 E C 1.171 177.769 176.600 -0.002 0.000 0.867 114 E CA 0.237 56.637 56.400 -0.000 0.000 1.135 114 E CB 0.737 30.439 29.700 0.003 0.000 1.147 114 E HN 0.243 nan 8.360 nan 0.000 0.534 115 G N 2.055 110.853 108.800 -0.004 0.000 2.160 115 G HA2 -0.270 3.690 3.960 0.000 0.000 0.251 115 G HA3 -0.270 3.690 3.960 0.000 0.000 0.251 115 G C -0.006 174.891 174.900 -0.004 0.000 1.008 115 G CA 0.438 45.536 45.100 -0.004 0.000 0.724 115 G HN 0.123 nan 8.290 nan 0.000 0.514 116 L N -0.468 120.752 121.223 -0.004 0.000 2.354 116 L HA 0.825 5.165 4.340 0.000 0.000 0.269 116 L C 0.728 177.597 176.870 -0.002 0.000 1.005 116 L CA -0.854 53.983 54.840 -0.005 0.000 0.819 116 L CB 2.010 44.068 42.059 -0.002 0.000 1.311 116 L HN 0.248 nan 8.230 nan 0.000 0.423 117 A N 1.073 123.898 122.820 0.007 0.000 2.351 117 A HA 0.317 4.637 4.320 0.000 0.000 0.257 117 A C -0.356 177.234 177.584 0.010 0.000 1.087 117 A CA -0.418 51.625 52.037 0.010 0.000 0.798 117 A CB 0.223 19.291 19.000 0.114 0.000 1.033 117 A HN 0.727 nan 8.150 nan 0.000 0.488 118 D N 0.153 120.536 120.400 -0.028 0.000 2.354 118 D HA 0.191 4.831 4.640 0.000 0.000 0.247 118 D C -0.081 176.224 176.300 0.009 0.000 1.138 118 D CA 0.043 54.036 54.000 -0.012 0.000 0.958 118 D CB 0.578 41.356 40.800 -0.038 0.000 1.144 118 D HN 0.425 nan 8.370 nan 0.000 0.458 119 R N 0.420 120.923 120.500 0.005 0.000 2.309 119 R HA 0.419 4.759 4.340 0.000 0.000 0.331 119 R C -0.423 175.811 176.300 -0.110 0.000 1.116 119 R CA -0.091 55.994 56.100 -0.025 0.000 0.970 119 R CB 0.355 30.654 30.300 -0.002 0.000 1.024 119 R HN 0.256 nan 8.270 nan 0.000 0.472 120 A N 2.169 124.908 122.820 -0.136 0.000 2.486 120 A HA 0.570 4.891 4.320 0.000 0.000 0.300 120 A C -0.692 176.749 177.584 -0.239 0.000 1.048 120 A CA -0.657 51.251 52.037 -0.215 0.000 0.696 120 A CB 2.081 20.982 19.000 -0.164 0.000 1.278 120 A HN 0.426 nan 8.150 nan 0.000 0.405 121 T N 1.709 116.036 114.554 -0.379 0.000 2.824 121 T HA 0.676 5.027 4.350 0.000 0.000 0.282 121 T C -1.240 173.270 174.700 -0.316 0.000 0.993 121 T CA 0.084 62.061 62.100 -0.205 0.000 0.967 121 T CB 0.363 69.163 68.868 -0.114 0.000 0.960 121 T HN 0.349 nan 8.240 nan 0.000 0.441 122 F N 1.489 121.513 119.950 0.124 0.000 2.520 122 F HA 0.606 5.133 4.527 0.000 0.000 0.322 122 F C -0.167 175.789 175.800 0.260 0.000 1.103 122 F CA -1.036 57.068 58.000 0.174 0.000 0.926 122 F CB 1.721 40.803 39.000 0.137 0.000 1.154 122 F HN 0.175 nan 8.300 nan 0.000 0.453 123 V N 4.349 124.509 119.914 0.410 0.000 2.370 123 V HA 0.548 4.668 4.120 0.000 0.000 0.283 123 V C -0.586 175.771 176.094 0.437 0.000 1.023 123 V CA -0.719 61.826 62.300 0.407 0.000 0.857 123 V CB 1.625 33.647 31.823 0.332 0.000 0.985 123 V HN 0.515 nan 8.190 nan 0.000 0.443 124 V N 4.702 124.886 119.914 0.449 0.000 2.495 124 V HA 0.439 4.559 4.120 0.000 0.000 0.298 124 V C -0.261 175.884 176.094 0.085 0.000 1.031 124 V CA -0.827 61.658 62.300 0.308 0.000 0.871 124 V CB 2.026 34.091 31.823 0.404 0.000 0.988 124 V HN 1.023 nan 8.190 nan 0.000 0.432 125 D N 5.309 125.570 120.400 -0.232 0.000 2.451 125 D HA 0.318 4.959 4.640 0.000 0.000 0.259 125 D C -2.081 173.832 176.300 -0.645 0.000 1.201 125 D CA -2.202 51.224 54.000 -0.957 0.000 1.028 125 D CB 0.573 40.771 40.800 -1.004 0.000 1.095 125 D HN 0.190 nan 8.370 nan 0.000 0.539 126 P HA -0.098 nan 4.420 nan 0.000 0.221 126 P C 0.514 177.694 177.300 -0.200 0.000 1.145 126 P CA 1.373 64.243 63.100 -0.383 0.000 0.795 126 P CB 0.132 31.630 31.700 -0.336 0.000 0.775 127 Q N -1.845 117.836 119.800 -0.198 0.000 2.280 127 Q HA 0.344 4.684 4.340 0.000 0.000 0.201 127 Q C 1.343 177.296 176.000 -0.078 0.000 0.890 127 Q CA 0.622 56.358 55.803 -0.110 0.000 0.947 127 Q CB -0.582 28.099 28.738 -0.095 0.000 1.081 127 Q HN 0.157 nan 8.270 nan 0.000 0.502 128 G N -0.042 108.712 108.800 -0.076 0.000 2.159 128 G HA2 -0.219 3.741 3.960 0.000 0.000 0.256 128 G HA3 -0.219 3.741 3.960 0.000 0.000 0.256 128 G C -0.078 174.810 174.900 -0.020 0.000 0.977 128 G CA -0.270 44.818 45.100 -0.020 0.000 0.652 128 G HN 0.243 nan 8.290 nan 0.000 0.531 129 I N 1.553 122.097 120.570 -0.042 0.000 2.371 129 I HA 0.328 4.498 4.170 0.000 0.000 0.290 129 I C 1.228 177.377 176.117 0.053 0.000 1.028 129 I CA -1.395 59.900 61.300 -0.009 0.000 1.345 129 I CB 0.856 38.845 38.000 -0.019 0.000 1.407 129 I HN 0.051 nan 8.210 nan 0.000 0.501 130 I N 6.749 127.374 120.570 0.093 0.000 2.436 130 I HA -0.001 4.169 4.170 0.000 0.000 0.289 130 I C 1.248 177.474 176.117 0.182 0.000 1.083 130 I CA 0.007 61.423 61.300 0.194 0.000 1.372 130 I CB 0.513 38.651 38.000 0.230 0.000 1.408 130 I HN 0.533 nan 8.210 nan 0.000 0.516 131 Q N 5.225 125.159 119.800 0.222 0.000 2.378 131 Q HA 0.373 4.713 4.340 0.000 0.000 0.216 131 Q C 0.136 176.248 176.000 0.186 0.000 0.892 131 Q CA 0.177 56.105 55.803 0.209 0.000 0.931 131 Q CB 1.182 30.094 28.738 0.289 0.000 1.086 131 Q HN 0.770 nan 8.270 nan 0.000 0.528 132 A N 0.544 123.483 122.820 0.198 0.000 2.547 132 A HA 0.721 5.041 4.320 0.000 0.000 0.297 132 A C -1.305 176.327 177.584 0.079 0.000 1.056 132 A CA -0.547 51.565 52.037 0.125 0.000 0.688 132 A CB 1.220 20.287 19.000 0.113 0.000 1.282 132 A HN 0.114 nan 8.150 nan 0.000 0.400 133 I N 0.946 121.503 120.570 -0.021 0.000 2.582 133 I HA 0.526 4.696 4.170 0.000 0.000 0.292 133 I C -0.488 175.492 176.117 -0.228 0.000 1.066 133 I CA -0.262 60.907 61.300 -0.218 0.000 1.053 133 I CB 2.409 40.325 38.000 -0.140 0.000 1.241 133 I HN 0.832 nan 8.210 nan 0.000 0.421 134 E N 5.742 125.731 120.200 -0.353 0.000 2.260 134 E HA 0.656 5.006 4.350 0.000 0.000 0.266 134 E C -1.979 174.454 176.600 -0.278 0.000 0.887 134 E CA -0.556 55.704 56.400 -0.234 0.000 0.777 134 E CB 2.192 31.799 29.700 -0.155 0.000 1.205 134 E HN 0.355 nan 8.360 nan 0.000 0.414 135 V N 3.253 123.055 119.914 -0.186 0.000 2.638 135 V HA 0.597 4.717 4.120 0.000 0.000 0.306 135 V C -0.280 175.762 176.094 -0.087 0.000 1.052 135 V CA -0.637 61.573 62.300 -0.150 0.000 0.885 135 V CB 1.731 33.480 31.823 -0.124 0.000 0.999 135 V HN 0.854 nan 8.190 nan 0.000 0.424 136 T N 1.082 115.595 114.554 -0.067 0.000 2.903 136 T HA 0.876 5.226 4.350 0.000 0.000 0.299 136 T C -0.124 174.567 174.700 -0.015 0.000 1.093 136 T CA -0.339 61.741 62.100 -0.034 0.000 1.002 136 T CB 2.009 70.864 68.868 -0.022 0.000 1.127 136 T HN 1.101 nan 8.240 nan 0.000 0.488 137 A N 1.502 124.321 122.820 -0.002 0.000 2.327 137 A HA 0.505 4.825 4.320 0.000 0.000 0.255 137 A C 0.567 178.165 177.584 0.024 0.000 1.099 137 A CA -0.647 51.396 52.037 0.010 0.000 0.801 137 A CB -0.155 18.851 19.000 0.010 0.000 1.062 137 A HN 0.872 nan 8.150 nan 0.000 0.496 138 E N -0.392 119.828 120.200 0.035 0.000 2.452 138 E HA 0.288 4.638 4.350 0.000 0.000 0.261 138 E C 1.100 177.729 176.600 0.048 0.000 0.987 138 E CA 1.330 57.761 56.400 0.051 0.000 0.926 138 E CB 0.367 30.102 29.700 0.058 0.000 0.934 138 E HN 1.359 nan 8.360 nan 0.000 0.452 139 G N 2.723 111.557 108.800 0.057 0.000 2.217 139 G HA2 -0.304 3.656 3.960 0.000 0.000 0.246 139 G HA3 -0.304 3.656 3.960 0.000 0.000 0.246 139 G C 0.922 175.848 174.900 0.043 0.000 0.990 139 G CA 0.320 45.451 45.100 0.051 0.000 0.627 139 G HN 0.549 nan 8.290 nan 0.000 0.522 140 I N 1.375 121.967 120.570 0.037 0.000 2.480 140 I HA 0.336 4.506 4.170 0.000 0.000 0.251 140 I C 1.710 177.847 176.117 0.034 0.000 1.124 140 I CA 1.126 62.443 61.300 0.028 0.000 1.444 140 I CB -0.404 37.606 38.000 0.017 0.000 1.098 140 I HN 1.062 nan 8.210 nan 0.000 0.428 141 G N 2.282 111.108 108.800 0.044 0.000 2.981 141 G HA2 -0.215 3.745 3.960 0.000 0.000 0.686 141 G HA3 -0.215 3.745 3.960 0.000 0.000 0.686 141 G C -0.499 174.431 174.900 0.049 0.000 1.068 141 G CA -0.751 44.384 45.100 0.058 0.000 0.806 141 G HN 0.325 nan 8.290 nan 0.000 0.568 142 R N 1.336 121.882 120.500 0.076 0.000 2.255 142 R HA 0.375 4.715 4.340 0.000 0.000 0.326 142 R C -0.509 175.834 176.300 0.072 0.000 0.986 142 R CA -0.906 55.234 56.100 0.067 0.000 0.847 142 R CB 1.385 31.736 30.300 0.085 0.000 1.111 142 R HN 0.529 nan 8.270 nan 0.000 0.452 143 D N 2.393 122.810 120.400 0.029 0.000 2.338 143 D HA 0.099 4.739 4.640 0.000 0.000 0.255 143 D C 0.772 177.045 176.300 -0.045 0.000 1.237 143 D CA -0.057 53.943 54.000 -0.000 0.000 0.883 143 D CB 1.416 42.213 40.800 -0.004 0.000 1.087 143 D HN 0.630 nan 8.370 nan 0.000 0.485 144 A N 3.083 125.835 122.820 -0.115 0.000 2.121 144 A HA -0.088 4.232 4.320 0.000 0.000 0.218 144 A C 2.147 179.489 177.584 -0.404 0.000 1.154 144 A CA 0.955 52.822 52.037 -0.283 0.000 0.679 144 A CB 0.001 18.726 19.000 -0.459 0.000 0.795 144 A HN 0.528 nan 8.150 nan 0.000 0.458 145 S N -0.389 115.165 115.700 -0.243 0.000 2.362 145 S HA -0.105 4.366 4.470 0.000 0.000 0.221 145 S C 1.728 176.289 174.600 -0.065 0.000 1.032 145 S CA 1.176 59.308 58.200 -0.114 0.000 0.973 145 S CB -0.327 62.879 63.200 0.011 0.000 0.849 145 S HN 0.726 nan 8.310 nan 0.000 0.465 146 D N 1.143 121.514 120.400 -0.048 0.000 2.218 146 D HA -0.084 4.556 4.640 0.000 0.000 0.204 146 D C 1.811 178.092 176.300 -0.032 0.000 0.976 146 D CA 0.443 54.426 54.000 -0.029 0.000 0.853 146 D CB -0.172 40.617 40.800 -0.018 0.000 0.939 146 D HN 0.201 nan 8.370 nan 0.000 0.481 147 L N -0.104 121.091 121.223 -0.047 0.000 2.027 147 L HA -0.033 4.308 4.340 0.000 0.000 0.206 147 L C 2.073 178.921 176.870 -0.037 0.000 1.074 147 L CA 1.428 56.249 54.840 -0.030 0.000 0.745 147 L CB -0.929 41.113 42.059 -0.028 0.000 0.898 147 L HN 0.157 nan 8.230 nan 0.000 0.433 148 L N -0.006 121.179 121.223 -0.063 0.000 2.042 148 L HA -0.223 4.117 4.340 0.000 0.000 0.210 148 L C 2.831 179.678 176.870 -0.039 0.000 1.076 148 L CA 2.070 56.884 54.840 -0.043 0.000 0.749 148 L CB -0.677 41.376 42.059 -0.010 0.000 0.893 148 L HN 0.399 nan 8.230 nan 0.000 0.432 149 R N -0.500 119.982 120.500 -0.031 0.000 2.105 149 R HA -0.211 4.129 4.340 0.000 0.000 0.239 149 R C 2.289 178.570 176.300 -0.032 0.000 1.135 149 R CA 1.816 57.899 56.100 -0.030 0.000 0.967 149 R CB -0.131 30.155 30.300 -0.023 0.000 0.861 149 R HN 0.366 nan 8.270 nan 0.000 0.442 150 K N 0.155 120.541 120.400 -0.023 0.000 2.057 150 K HA -0.060 4.260 4.320 0.000 0.000 0.206 150 K C 2.136 178.719 176.600 -0.029 0.000 1.050 150 K CA 1.536 57.819 56.287 -0.008 0.000 0.935 150 K CB -0.090 32.419 32.500 0.014 0.000 0.715 150 K HN 0.214 nan 8.250 nan 0.000 0.439 151 I N 1.437 121.972 120.570 -0.059 0.000 2.179 151 I HA -0.322 3.848 4.170 0.000 0.000 0.242 151 I C 2.054 178.017 176.117 -0.257 0.000 1.088 151 I CA 1.459 62.662 61.300 -0.162 0.000 1.357 151 I CB -0.275 37.635 38.000 -0.150 0.000 1.051 151 I HN 0.146 nan 8.210 nan 0.000 0.409 152 K N 0.969 121.275 120.400 -0.157 0.000 2.097 152 K HA -0.123 4.198 4.320 0.000 0.000 0.206 152 K C 2.254 178.824 176.600 -0.051 0.000 1.049 152 K CA 1.447 57.660 56.287 -0.123 0.000 0.933 152 K CB -0.251 32.210 32.500 -0.065 0.000 0.717 152 K HN 0.317 nan 8.250 nan 0.000 0.442 153 A N 1.627 124.428 122.820 -0.032 0.000 1.930 153 A HA -0.072 4.248 4.320 0.000 0.000 0.217 153 A C 2.387 180.013 177.584 0.070 0.000 1.175 153 A CA 1.688 53.743 52.037 0.030 0.000 0.627 153 A CB -0.568 18.439 19.000 0.011 0.000 0.815 153 A HN 0.318 nan 8.150 nan 0.000 0.443 154 A N -0.738 122.082 122.820 0.000 0.000 1.930 154 A HA -0.184 4.136 4.320 0.000 0.000 0.217 154 A C 2.130 179.730 177.584 0.026 0.000 1.175 154 A CA 1.580 53.657 52.037 0.067 0.000 0.627 154 A CB -0.492 18.568 19.000 0.100 0.000 0.815 154 A HN 0.645 nan 8.150 nan 0.000 0.443 155 Q N -2.140 117.499 119.800 -0.269 0.000 2.083 155 Q HA -0.162 4.178 4.340 0.000 0.000 0.198 155 Q C 2.006 177.999 176.000 -0.011 0.000 0.969 155 Q CA 1.611 57.278 55.803 -0.227 0.000 0.838 155 Q CB -0.311 28.157 28.738 -0.450 0.000 0.900 155 Q HN 0.823 nan 8.270 nan 0.000 0.436 156 Y N 0.687 120.958 120.300 -0.048 0.000 2.128 156 Y HA -0.261 4.289 4.550 0.000 0.000 0.284 156 Y C 2.199 178.127 175.900 0.046 0.000 1.154 156 Y CA 1.274 59.398 58.100 0.040 0.000 1.149 156 Y CB -0.246 38.255 38.460 0.068 0.000 0.976 156 Y HN -0.146 nan 8.280 nan 0.000 0.505 157 V N 0.103 120.155 119.914 0.229 0.000 2.490 157 V HA -0.324 3.796 4.120 0.000 0.000 0.250 157 V C 2.453 178.585 176.094 0.063 0.000 1.061 157 V CA 1.773 64.175 62.300 0.170 0.000 1.064 157 V CB -1.077 30.857 31.823 0.185 0.000 0.670 157 V HN 0.597 nan 8.190 nan 0.000 0.461 158 A N -0.695 122.172 122.820 0.078 0.000 1.929 158 A HA 0.023 4.343 4.320 0.000 0.000 0.216 158 A C 2.305 179.839 177.584 -0.084 0.000 1.176 158 A CA 1.769 53.848 52.037 0.071 0.000 0.628 158 A CB -0.497 18.643 19.000 0.234 0.000 0.816 158 A HN 0.586 nan 8.150 nan 0.000 0.444 159 A N -1.580 121.076 122.820 -0.274 0.000 1.975 159 A HA 0.082 4.402 4.320 0.000 0.000 0.215 159 A C 0.942 178.010 177.584 -0.860 0.000 1.170 159 A CA 0.651 52.327 52.037 -0.602 0.000 0.656 159 A CB -0.202 18.288 19.000 -0.851 0.000 0.821 159 A HN 0.540 nan 8.150 nan 0.000 0.449 160 H N -0.411 118.518 119.070 -0.235 0.000 2.348 160 H HA 0.313 4.869 4.556 0.000 0.000 0.232 160 H C -2.938 172.356 175.328 -0.056 0.000 1.419 160 H CA -2.524 53.405 56.048 -0.199 0.000 1.416 160 H CB -0.410 29.106 29.762 -0.409 0.000 1.510 160 H HN 0.214 nan 8.280 nan 0.000 0.507 161 P HA 0.082 nan 4.420 nan 0.000 0.265 161 P C 1.167 178.515 177.300 0.081 0.000 1.193 161 P CA 1.032 64.168 63.100 0.060 0.000 0.765 161 P CB 0.727 32.447 31.700 0.035 0.000 0.823 162 G N 2.301 111.155 108.800 0.089 0.000 2.159 162 G HA2 -0.274 3.686 3.960 0.000 0.000 0.256 162 G HA3 -0.274 3.686 3.960 0.000 0.000 0.256 162 G C 0.386 175.343 174.900 0.096 0.000 0.977 162 G CA -0.265 44.883 45.100 0.081 0.000 0.652 162 G HN 0.603 nan 8.290 nan 0.000 0.531 163 E N 0.269 120.555 120.200 0.142 0.000 2.338 163 E HA 0.366 4.716 4.350 0.000 0.000 0.231 163 E C 0.360 177.040 176.600 0.132 0.000 1.231 163 E CA -0.224 56.267 56.400 0.151 0.000 1.490 163 E CB 0.659 30.495 29.700 0.228 0.000 1.360 163 E HN 0.342 nan 8.360 nan 0.000 0.435 164 V N 0.787 120.757 119.914 0.094 0.000 2.612 164 V HA 0.059 4.179 4.120 0.000 0.000 0.301 164 V C 0.725 176.844 176.094 0.040 0.000 1.046 164 V CA -1.261 61.077 62.300 0.063 0.000 0.946 164 V CB 1.476 33.335 31.823 0.059 0.000 1.003 164 V HN 0.439 nan 8.190 nan 0.000 0.459 165 C N 7.306 126.621 119.300 0.024 0.000 2.275 165 C HA 0.073 4.533 4.460 0.000 0.000 0.391 165 C C -1.235 173.766 174.990 0.018 0.000 1.503 165 C CA -0.755 58.272 59.018 0.015 0.000 1.502 165 C CB -0.767 26.976 27.740 0.006 0.000 2.529 165 C HN 0.863 nan 8.230 nan 0.000 0.588 166 P HA 0.441 nan 4.420 nan 0.000 0.292 166 P C -0.331 176.976 177.300 0.012 0.000 1.287 166 P CA -0.152 62.958 63.100 0.016 0.000 0.800 166 P CB 1.292 33.001 31.700 0.016 0.000 0.945 167 A N 0.000 122.827 122.820 0.012 0.000 2.254 167 A HA 0.000 4.320 4.320 0.000 0.000 0.244 167 A CA 0.000 52.043 52.037 0.010 0.000 0.836 167 A CB 0.000 19.006 19.000 0.010 0.000 0.831 167 A HN 0.000 nan 8.150 nan 0.000 0.486