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 1qwd_1_A DATA FIRST_RESID 10 DATA SEQUENCE HLESTSLYKK SSSTPPRGVT VVNNFDAKRY LGTWYEIARF DHRFERGLEK DATA SEQUENCE VTATYSLRDD GGLNVINKGY NPDRGMWQQS EGKAYFTGAP TRAALKVSFF DATA SEQUENCE GPFYGGYNVI ALDREYRHAL VCGPDRDYLW ILSRTPTISD EVKQEMLAVA DATA SEQUENCE TREGFDVSKF IWVQQPG 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 10 H HA 0.000 nan 4.556 nan 0.000 0.296 10 H C 0.000 175.371 175.328 0.072 0.000 0.993 10 H CA 0.000 56.088 56.048 0.066 0.000 1.023 10 H CB 0.000 29.802 29.762 0.067 0.000 1.292 11 L N 2.752 124.046 121.223 0.119 0.000 2.334 11 L HA 0.269 4.605 4.340 -0.006 0.000 0.275 11 L C 0.290 177.190 176.870 0.051 0.000 1.036 11 L CA -0.622 54.250 54.840 0.053 0.000 0.807 11 L CB 1.670 43.768 42.059 0.065 0.000 1.231 11 L HN 0.130 nan 8.230 nan 0.000 0.438 12 E N 1.173 121.388 120.200 0.025 0.000 2.418 12 E HA 0.043 4.389 4.350 -0.006 0.000 0.261 12 E C -0.137 176.487 176.600 0.040 0.000 1.070 12 E CA -0.051 56.369 56.400 0.035 0.000 0.931 12 E CB 1.033 30.740 29.700 0.011 0.000 0.954 12 E HN 0.602 nan 8.360 nan 0.000 0.439 13 S N 1.048 116.778 115.700 0.049 0.000 2.564 13 S HA 0.315 4.781 4.470 -0.006 0.000 0.278 13 S C 0.237 174.857 174.600 0.033 0.000 1.333 13 S CA -0.587 57.640 58.200 0.045 0.000 1.048 13 S CB 0.749 63.978 63.200 0.049 0.000 0.900 13 S HN 0.514 nan 8.310 nan 0.000 0.505 14 T N -1.014 113.559 114.554 0.032 0.000 2.901 14 T HA 0.825 5.171 4.350 -0.006 0.000 0.293 14 T C -0.498 174.226 174.700 0.038 0.000 1.084 14 T CA -0.621 61.492 62.100 0.023 0.000 1.008 14 T CB 1.470 70.349 68.868 0.020 0.000 1.170 14 T HN 1.267 nan 8.240 nan 0.000 0.509 15 S N 0.822 116.551 115.700 0.047 0.000 2.579 15 S HA 0.612 5.078 4.470 -0.006 0.000 0.272 15 S C -0.804 173.858 174.600 0.102 0.000 1.141 15 S CA -1.115 57.126 58.200 0.069 0.000 0.843 15 S CB 1.165 64.407 63.200 0.070 0.000 1.122 15 S HN 1.047 nan 8.310 nan 0.000 0.468 16 L N 2.505 123.787 121.223 0.099 0.000 2.640 16 L HA 0.302 4.639 4.340 -0.006 0.000 0.280 16 L C -0.893 176.082 176.870 0.175 0.000 1.229 16 L CA 1.012 55.921 54.840 0.115 0.000 0.919 16 L CB -0.733 41.370 42.059 0.072 0.000 1.168 16 L HN 0.784 nan 8.230 nan 0.000 0.496 17 Y N 5.009 125.326 120.300 0.028 0.000 2.433 17 Y HA 0.580 5.126 4.550 -0.006 0.000 0.337 17 Y C -1.094 174.825 175.900 0.031 0.000 1.026 17 Y CA -0.990 57.126 58.100 0.027 0.000 1.037 17 Y CB 1.294 39.768 38.460 0.024 0.000 1.245 17 Y HN 0.661 nan 8.280 nan 0.000 0.443 18 K N 5.474 125.535 120.400 -0.565 0.000 2.443 18 K HA 0.501 4.817 4.320 -0.006 0.000 0.252 18 K C -1.665 174.613 176.600 -0.538 0.000 0.933 18 K CA -1.077 54.987 56.287 -0.371 0.000 0.792 18 K CB 2.484 34.876 32.500 -0.180 0.000 1.185 18 K HN 0.521 nan 8.250 nan 0.000 0.425 19 K N 1.723 121.950 120.400 -0.289 0.000 2.601 19 K HA 0.341 4.657 4.320 -0.006 0.000 0.249 19 K C -0.773 175.807 176.600 -0.034 0.000 0.966 19 K CA -0.283 55.911 56.287 -0.155 0.000 0.827 19 K CB 1.620 34.072 32.500 -0.080 0.000 1.178 19 K HN 0.882 nan 8.250 nan 0.000 0.437 20 S N 2.024 117.706 115.700 -0.029 0.000 2.673 20 S HA 0.286 4.752 4.470 -0.006 0.000 0.308 20 S C 1.134 175.752 174.600 0.029 0.000 1.246 20 S CA 1.342 59.542 58.200 0.000 0.000 1.077 20 S CB -0.617 62.581 63.200 -0.003 0.000 0.814 20 S HN 1.187 nan 8.310 nan 0.000 0.503 21 S N 1.053 116.779 115.700 0.043 0.000 2.427 21 S HA -0.156 4.310 4.470 -0.006 0.000 0.253 21 S C 1.573 176.228 174.600 0.091 0.000 1.246 21 S CA 1.798 60.036 58.200 0.063 0.000 1.421 21 S CB -2.048 nan 63.200 nan 0.000 1.769 21 S HN 1.242 nan 8.310 nan 0.000 0.620 22 S N 0.402 116.163 115.700 0.101 0.000 2.524 22 S HA 0.378 4.844 4.470 -0.006 0.000 0.222 22 S C 0.731 175.434 174.600 0.172 0.000 1.040 22 S CA 0.903 59.191 58.200 0.146 0.000 0.915 22 S CB 0.794 64.090 63.200 0.160 0.000 0.831 22 S HN 1.435 nan 8.310 nan 0.000 0.492 23 T N 0.669 115.309 114.554 0.143 0.000 2.924 23 T HA 0.640 4.986 4.350 -0.006 0.000 0.291 23 T C -3.344 171.422 174.700 0.111 0.000 1.045 23 T CA -2.540 59.654 62.100 0.156 0.000 1.015 23 T CB 1.573 70.539 68.868 0.164 0.000 1.103 23 T HN -0.245 nan 8.240 nan 0.000 0.496 24 P HA 0.297 nan 4.420 nan 0.000 0.270 24 P C -2.547 174.761 177.300 0.014 0.000 1.223 24 P CA -1.075 62.054 63.100 0.048 0.000 0.785 24 P CB -0.716 30.983 31.700 -0.002 0.000 0.923 25 P HA -0.025 nan 4.420 nan 0.000 0.263 25 P C 0.180 177.464 177.300 -0.026 0.000 1.175 25 P CA 0.643 63.731 63.100 -0.020 0.000 0.761 25 P CB 0.076 31.756 31.700 -0.034 0.000 0.794 26 R N 0.437 120.927 120.500 -0.016 0.000 3.922 26 R HA -0.170 4.166 4.340 -0.006 0.000 0.447 26 R C 0.989 177.291 176.300 0.004 0.000 1.035 26 R CA 0.759 56.852 56.100 -0.011 0.000 1.289 26 R CB -2.571 27.719 30.300 -0.017 0.000 1.906 26 R HN 0.946 nan 8.270 nan 0.000 0.540 27 G N -0.641 108.167 108.800 0.014 0.000 2.829 27 G HA2 -0.023 3.934 3.960 -0.006 0.000 0.628 27 G HA3 -0.023 3.934 3.960 -0.006 0.000 0.628 27 G C -0.240 174.709 174.900 0.081 0.000 1.412 27 G CA -0.274 44.854 45.100 0.046 0.000 0.864 27 G HN 1.036 nan 8.290 nan 0.000 0.544 28 V N -3.845 116.151 119.914 0.137 0.000 3.159 28 V HA 0.931 5.047 4.120 -0.006 0.000 0.308 28 V C 0.523 176.708 176.094 0.151 0.000 1.190 28 V CA -0.028 62.365 62.300 0.155 0.000 1.037 28 V CB 1.671 33.620 31.823 0.209 0.000 1.060 28 V HN 2.209 nan 8.190 nan 0.000 0.437 29 T N 0.236 114.862 114.554 0.120 0.000 2.738 29 T HA 0.636 4.982 4.350 -0.006 0.000 0.293 29 T C -0.203 174.528 174.700 0.052 0.000 0.913 29 T CA -0.341 61.813 62.100 0.090 0.000 1.103 29 T CB 0.363 69.274 68.868 0.072 0.000 0.880 29 T HN 0.901 nan 8.240 nan 0.000 0.526 30 V N 4.358 124.287 119.914 0.026 0.000 2.581 30 V HA 0.302 4.418 4.120 -0.006 0.000 0.303 30 V C 0.557 176.585 176.094 -0.111 0.000 1.041 30 V CA -1.159 61.087 62.300 -0.092 0.000 0.907 30 V CB 2.013 33.695 31.823 -0.235 0.000 0.994 30 V HN 0.863 nan 8.190 nan 0.000 0.442 31 V N 4.724 124.550 119.914 -0.147 0.000 2.625 31 V HA -0.072 4.044 4.120 -0.006 0.000 0.305 31 V C 1.289 177.328 176.094 -0.092 0.000 1.055 31 V CA 1.238 63.474 62.300 -0.107 0.000 1.209 31 V CB -0.110 31.629 31.823 -0.140 0.000 0.877 31 V HN 1.125 nan 8.190 nan 0.000 0.489 32 N N 3.277 121.971 118.700 -0.011 0.000 2.159 32 N HA 0.087 4.824 4.740 -0.006 0.000 0.217 32 N C 0.534 176.074 175.510 0.050 0.000 1.223 32 N CA -0.202 52.852 53.050 0.006 0.000 0.896 32 N CB 0.361 38.858 38.487 0.017 0.000 1.064 32 N HN 0.695 nan 8.380 nan 0.000 0.518 33 N N 0.507 119.263 118.700 0.093 0.000 2.642 33 N HA 0.091 4.827 4.740 -0.006 0.000 0.308 33 N C -1.311 174.325 175.510 0.211 0.000 1.914 33 N CA -0.465 52.655 53.050 0.117 0.000 0.893 33 N CB 0.325 38.867 38.487 0.092 0.000 1.322 33 N HN -0.000 nan 8.380 nan 0.000 0.490 34 F N 1.529 121.500 119.950 0.036 0.000 2.459 34 F HA 0.225 4.749 4.527 -0.006 0.000 0.346 34 F C 0.220 176.086 175.800 0.110 0.000 1.128 34 F CA -0.142 57.919 58.000 0.101 0.000 1.268 34 F CB 0.909 39.935 39.000 0.044 0.000 1.161 34 F HN 0.130 nan 8.300 nan 0.000 0.583 35 D N 4.185 124.430 120.400 -0.258 0.000 2.408 35 D HA 0.376 5.013 4.640 -0.006 0.000 0.261 35 D C 0.561 176.476 176.300 -0.642 0.000 1.190 35 D CA -0.058 53.739 54.000 -0.339 0.000 0.910 35 D CB 1.243 41.920 40.800 -0.205 0.000 1.097 35 D HN 0.631 nan 8.370 nan 0.000 0.522 36 A N 4.391 126.866 122.820 -0.576 0.000 1.986 36 A HA -0.228 4.088 4.320 -0.006 0.000 0.220 36 A C 1.967 179.441 177.584 -0.183 0.000 1.171 36 A CA 1.871 53.668 52.037 -0.399 0.000 0.640 36 A CB -0.452 18.602 19.000 0.090 0.000 0.811 36 A HN 0.645 nan 8.150 nan 0.000 0.451 37 K N -0.406 119.888 120.400 -0.177 0.000 2.209 37 K HA -0.129 4.188 4.320 -0.006 0.000 0.204 37 K C 1.734 178.237 176.600 -0.163 0.000 1.048 37 K CA 1.510 57.724 56.287 -0.122 0.000 0.940 37 K CB -0.242 32.188 32.500 -0.117 0.000 0.729 37 K HN 0.429 nan 8.250 nan 0.000 0.451 38 R N -0.936 119.356 120.500 -0.347 0.000 2.275 38 R HA -0.023 4.313 4.340 -0.006 0.000 0.199 38 R C 1.272 177.494 176.300 -0.131 0.000 0.989 38 R CA 0.530 56.338 56.100 -0.487 0.000 1.016 38 R CB -0.114 29.482 30.300 -1.174 0.000 0.918 38 R HN 0.246 nan 8.270 nan 0.000 0.473 39 Y N 1.073 121.366 120.300 -0.013 0.000 2.523 39 Y HA 0.140 4.686 4.550 -0.006 0.000 0.279 39 Y C 0.546 176.727 175.900 0.468 0.000 1.139 39 Y CA 0.051 58.415 58.100 0.439 0.000 1.296 39 Y CB 0.292 38.958 38.460 0.344 0.000 1.045 39 Y HN -0.116 nan 8.280 nan 0.000 0.538 40 L N -0.444 120.942 121.223 0.272 0.000 2.472 40 L HA 0.342 4.678 4.340 -0.006 0.000 0.260 40 L C 1.169 178.109 176.870 0.118 0.000 1.209 40 L CA 0.499 55.472 54.840 0.222 0.000 0.817 40 L CB -0.268 41.848 42.059 0.094 0.000 1.106 40 L HN 0.407 nan 8.230 nan 0.000 0.479 41 G N 0.998 109.854 108.800 0.093 0.000 2.508 41 G HA2 -0.193 3.764 3.960 -0.006 0.000 0.220 41 G HA3 -0.193 3.764 3.960 -0.006 0.000 0.220 41 G C -0.435 174.409 174.900 -0.094 0.000 1.287 41 G CA -0.421 44.649 45.100 -0.049 0.000 0.916 41 G HN 0.595 nan 8.290 nan 0.000 0.574 42 T N 0.804 115.213 114.554 -0.241 0.000 2.795 42 T HA 0.582 4.929 4.350 -0.006 0.000 0.282 42 T C -0.901 173.579 174.700 -0.368 0.000 0.980 42 T CA 0.253 62.199 62.100 -0.257 0.000 1.012 42 T CB 0.959 69.666 68.868 -0.268 0.000 0.936 42 T HN 0.513 nan 8.240 nan 0.000 0.457 43 W N 1.923 123.091 121.300 -0.220 0.000 2.736 43 W HA 0.549 5.205 4.660 -0.006 0.000 0.335 43 W C -0.958 175.459 176.519 -0.170 0.000 1.059 43 W CA -1.022 56.262 57.345 -0.101 0.000 1.226 43 W CB 0.917 30.364 29.460 -0.023 0.000 1.416 43 W HN 0.582 nan 8.180 nan 0.000 0.505 44 Y N 1.175 121.642 120.300 0.280 0.000 2.308 44 Y HA 0.166 4.712 4.550 -0.007 0.000 0.329 44 Y C 0.676 176.725 175.900 0.247 0.000 1.111 44 Y CA -0.790 57.442 58.100 0.220 0.000 1.179 44 Y CB 0.955 39.518 38.460 0.172 0.000 1.201 44 Y HN 0.340 nan 8.280 nan 0.000 0.483 45 E N 4.130 124.541 120.200 0.351 0.000 2.070 45 E HA 0.092 4.438 4.350 -0.006 0.000 0.282 45 E C 0.266 177.016 176.600 0.250 0.000 1.104 45 E CA -0.135 56.446 56.400 0.302 0.000 0.876 45 E CB 0.300 30.187 29.700 0.312 0.000 1.055 45 E HN 0.657 nan 8.360 nan 0.000 0.401 46 I N 2.783 123.468 120.570 0.192 0.000 2.480 46 I HA 0.070 4.236 4.170 -0.006 0.000 0.251 46 I C 0.919 177.010 176.117 -0.042 0.000 1.124 46 I CA 0.763 62.141 61.300 0.130 0.000 1.444 46 I CB -0.754 37.325 38.000 0.133 0.000 1.098 46 I HN 0.416 nan 8.210 nan 0.000 0.428 47 A N 1.247 123.925 122.820 -0.238 0.000 2.574 47 A HA 0.749 5.065 4.320 -0.006 0.000 0.297 47 A C -0.461 176.978 177.584 -0.243 0.000 1.062 47 A CA -0.670 51.009 52.037 -0.597 0.000 0.686 47 A CB 1.763 19.678 19.000 -1.808 0.000 1.285 47 A HN 0.303 nan 8.150 nan 0.000 0.403 48 R N 0.407 120.856 120.500 -0.084 0.000 2.740 48 R HA 0.797 5.134 4.340 -0.006 0.000 0.273 48 R C -1.420 174.806 176.300 -0.123 0.000 0.998 48 R CA -0.750 55.280 56.100 -0.117 0.000 0.900 48 R CB 0.719 30.924 30.300 -0.157 0.000 1.223 48 R HN 0.339 nan 8.270 nan 0.000 0.466 49 F N 0.566 120.016 119.950 -0.833 0.000 2.426 49 F HA 0.131 4.656 4.527 -0.005 0.000 0.309 49 F C 1.162 176.313 175.800 -1.081 0.000 1.246 49 F CA -0.774 56.694 58.000 -0.887 0.000 1.229 49 F CB 0.425 38.936 39.000 -0.816 0.000 1.255 49 F HN 0.690 nan 8.300 nan 0.000 0.558 50 D N 0.528 120.625 120.400 -0.505 0.000 2.801 50 D HA -0.005 4.631 4.640 -0.006 0.000 0.232 50 D C -0.190 175.890 176.300 -0.366 0.000 1.128 50 D CA -0.057 53.705 54.000 -0.396 0.000 1.003 50 D CB -0.940 39.695 40.800 -0.274 0.000 1.110 50 D HN 0.186 nan 8.370 nan 0.000 0.477 51 H N 1.074 119.933 119.070 -0.352 0.000 2.886 51 H HA 0.035 4.587 4.556 -0.006 0.000 0.329 51 H C 1.467 176.510 175.328 -0.475 0.000 1.044 51 H CA 0.073 55.824 56.048 -0.495 0.000 1.456 51 H CB 0.920 30.217 29.762 -0.774 0.000 1.464 51 H HN 0.336 nan 8.280 nan 0.000 0.573 52 R N 3.056 123.424 120.500 -0.220 0.000 2.127 52 R HA -0.149 4.188 4.340 -0.006 0.000 0.238 52 R C 1.274 177.512 176.300 -0.103 0.000 1.134 52 R CA 1.516 57.535 56.100 -0.135 0.000 0.975 52 R CB -0.126 30.132 30.300 -0.070 0.000 0.865 52 R HN 0.561 nan 8.270 nan 0.000 0.447 53 F N -0.833 119.146 119.950 0.048 0.000 2.802 53 F HA 0.228 4.752 4.527 -0.006 0.000 0.300 53 F C 0.707 176.605 175.800 0.164 0.000 1.168 53 F CA 0.124 58.164 58.000 0.066 0.000 1.433 53 F CB 0.040 39.107 39.000 0.112 0.000 1.115 53 F HN -0.034 nan 8.300 nan 0.000 0.582 54 E N 0.371 120.589 120.200 0.029 0.000 2.583 54 E HA 0.127 4.473 4.350 -0.006 0.000 0.213 54 E C 0.214 176.841 176.600 0.044 0.000 0.989 54 E CA -0.416 56.058 56.400 0.123 0.000 0.991 54 E CB 0.374 30.181 29.700 0.177 0.000 1.040 54 E HN 0.249 nan 8.360 nan 0.000 0.481 55 R N 0.281 120.777 120.500 -0.006 0.000 2.522 55 R HA 0.112 4.448 4.340 -0.006 0.000 0.284 55 R C 0.968 177.259 176.300 -0.013 0.000 1.032 55 R CA 1.458 57.539 56.100 -0.031 0.000 1.049 55 R CB 0.182 30.453 30.300 -0.048 0.000 0.956 55 R HN 0.289 nan 8.270 nan 0.000 0.422 56 G N 3.153 111.941 108.800 -0.020 0.000 2.258 56 G HA2 -0.261 3.695 3.960 -0.006 0.000 0.233 56 G HA3 -0.261 3.695 3.960 -0.006 0.000 0.233 56 G C 0.016 174.905 174.900 -0.018 0.000 1.006 56 G CA -0.158 44.927 45.100 -0.025 0.000 0.620 56 G HN 0.479 nan 8.290 nan 0.000 0.511 57 L N 1.312 122.543 121.223 0.013 0.000 2.349 57 L HA 0.605 4.941 4.340 -0.006 0.000 0.275 57 L C 0.597 177.503 176.870 0.060 0.000 1.115 57 L CA -0.336 54.523 54.840 0.030 0.000 0.820 57 L CB 0.986 43.095 42.059 0.083 0.000 1.135 57 L HN 0.282 nan 8.230 nan 0.000 0.445 58 E N 1.989 122.228 120.200 0.065 0.000 2.299 58 E HA 0.354 4.701 4.350 -0.006 0.000 0.260 58 E C -0.640 176.037 176.600 0.129 0.000 0.944 58 E CA -0.984 55.477 56.400 0.103 0.000 0.815 58 E CB 1.428 31.196 29.700 0.114 0.000 1.252 58 E HN 0.331 nan 8.360 nan 0.000 0.418 59 K N -0.456 120.044 120.400 0.167 0.000 3.071 59 K HA -0.156 4.160 4.320 -0.006 0.000 0.265 59 K C -0.692 176.103 176.600 0.326 0.000 1.060 59 K CA 0.018 56.457 56.287 0.253 0.000 0.767 59 K CB -1.718 30.913 32.500 0.218 0.000 1.241 59 K HN 0.199 nan 8.250 nan 0.000 0.486 60 V N 1.426 121.502 119.914 0.270 0.000 2.614 60 V HA 0.195 4.311 4.120 -0.006 0.000 0.291 60 V C 1.005 177.227 176.094 0.213 0.000 1.049 60 V CA 0.362 62.812 62.300 0.250 0.000 1.038 60 V CB 1.430 33.397 31.823 0.240 0.000 0.980 60 V HN 0.431 nan 8.190 nan 0.000 0.481 61 T N 1.738 116.364 114.554 0.121 0.000 2.916 61 T HA 0.880 5.226 4.350 -0.006 0.000 0.292 61 T C -0.597 174.085 174.700 -0.029 0.000 1.064 61 T CA -0.607 61.476 62.100 -0.028 0.000 1.011 61 T CB 2.158 70.890 68.868 -0.228 0.000 1.152 61 T HN 1.036 nan 8.240 nan 0.000 0.510 62 A N 1.065 123.826 122.820 -0.097 0.000 2.393 62 A HA 0.761 5.077 4.320 -0.006 0.000 0.306 62 A C -0.315 177.022 177.584 -0.412 0.000 1.050 62 A CA -0.817 51.063 52.037 -0.262 0.000 0.724 62 A CB 1.570 20.392 19.000 -0.297 0.000 1.248 62 A HN 0.856 nan 8.150 nan 0.000 0.424 63 T N 2.398 116.653 114.554 -0.498 0.000 2.840 63 T HA 0.568 4.914 4.350 -0.006 0.000 0.287 63 T C -1.436 172.988 174.700 -0.460 0.000 0.991 63 T CA 0.076 61.947 62.100 -0.383 0.000 0.964 63 T CB 0.288 69.028 68.868 -0.214 0.000 0.954 63 T HN 0.396 nan 8.240 nan 0.000 0.438 64 Y N 1.796 122.114 120.300 0.029 0.000 2.360 64 Y HA 0.623 5.169 4.550 -0.006 0.000 0.337 64 Y C 0.804 176.701 175.900 -0.006 0.000 1.039 64 Y CA -0.935 57.169 58.100 0.007 0.000 1.109 64 Y CB 1.627 40.134 38.460 0.078 0.000 1.201 64 Y HN 0.667 nan 8.280 nan 0.000 0.458 65 S N 2.576 118.344 115.700 0.114 0.000 2.595 65 S HA 0.648 5.114 4.470 -0.006 0.000 0.281 65 S C -1.326 173.290 174.600 0.027 0.000 1.117 65 S CA -1.046 57.184 58.200 0.050 0.000 0.873 65 S CB 1.574 64.776 63.200 0.004 0.000 1.108 65 S HN 0.709 nan 8.310 nan 0.000 0.477 66 L N 1.818 123.051 121.223 0.017 0.000 2.331 66 L HA 0.503 4.839 4.340 -0.006 0.000 0.278 66 L C 0.055 176.923 176.870 -0.003 0.000 1.106 66 L CA -0.572 54.273 54.840 0.008 0.000 0.824 66 L CB 0.670 42.738 42.059 0.015 0.000 1.142 66 L HN 0.758 nan 8.230 nan 0.000 0.443 67 R N 2.552 123.046 120.500 -0.010 0.000 2.643 67 R HA 0.181 4.518 4.340 -0.006 0.000 0.272 67 R C 0.286 176.600 176.300 0.022 0.000 0.995 67 R CA -0.911 55.189 56.100 -0.001 0.000 1.032 67 R CB 0.982 31.276 30.300 -0.010 0.000 1.126 67 R HN 0.598 nan 8.270 nan 0.000 0.505 68 D N 1.251 121.666 120.400 0.024 0.000 2.149 68 D HA -0.178 4.458 4.640 -0.006 0.000 0.198 68 D C 1.040 177.368 176.300 0.047 0.000 0.990 68 D CA 1.577 55.594 54.000 0.029 0.000 0.839 68 D CB -0.127 40.687 40.800 0.022 0.000 0.948 68 D HN 0.607 nan 8.370 nan 0.000 0.460 69 D N -1.076 119.367 120.400 0.071 0.000 2.363 69 D HA 0.079 4.715 4.640 -0.006 0.000 0.226 69 D C 1.483 177.868 176.300 0.143 0.000 1.020 69 D CA 0.883 54.945 54.000 0.104 0.000 0.892 69 D CB -0.234 40.647 40.800 0.135 0.000 0.900 69 D HN 0.253 nan 8.370 nan 0.000 0.531 70 G N -1.243 107.626 108.800 0.115 0.000 2.175 70 G HA2 -0.167 3.790 3.960 -0.006 0.000 0.244 70 G HA3 -0.167 3.790 3.960 -0.006 0.000 0.244 70 G C 0.647 175.639 174.900 0.153 0.000 0.982 70 G CA 0.111 45.292 45.100 0.136 0.000 0.641 70 G HN 0.815 nan 8.290 nan 0.000 0.527 71 G N -0.789 108.055 108.800 0.072 0.000 2.510 71 G HA2 0.715 4.671 3.960 -0.006 0.000 0.280 71 G HA3 0.715 4.671 3.960 -0.006 0.000 0.280 71 G C -0.160 174.586 174.900 -0.256 0.000 1.386 71 G CA -0.762 44.171 45.100 -0.277 0.000 1.047 71 G HN 0.788 nan 8.290 nan 0.000 0.527 72 L N -0.359 120.625 121.223 -0.398 0.000 2.365 72 L HA 0.335 4.671 4.340 -0.006 0.000 0.273 72 L C -0.512 176.227 176.870 -0.219 0.000 1.000 72 L CA -0.813 53.892 54.840 -0.225 0.000 0.819 72 L CB 2.174 44.122 42.059 -0.185 0.000 1.284 72 L HN 0.459 nan 8.230 nan 0.000 0.418 73 N N 0.817 119.451 118.700 -0.111 0.000 2.520 73 N HA 0.377 5.114 4.740 -0.006 0.000 0.273 73 N C -1.035 174.441 175.510 -0.057 0.000 1.155 73 N CA -0.353 52.640 53.050 -0.094 0.000 0.967 73 N CB 1.472 39.921 38.487 -0.063 0.000 1.092 73 N HN 0.211 nan 8.380 nan 0.000 0.457 74 V N 3.147 122.998 119.914 -0.105 0.000 2.409 74 V HA 0.377 4.494 4.120 -0.006 0.000 0.291 74 V C -0.415 175.582 176.094 -0.161 0.000 1.020 74 V CA -0.762 61.453 62.300 -0.141 0.000 0.848 74 V CB 1.265 32.997 31.823 -0.151 0.000 0.990 74 V HN 0.538 nan 8.190 nan 0.000 0.430 75 I N 4.029 124.483 120.570 -0.192 0.000 2.355 75 I HA 0.409 4.575 4.170 -0.006 0.000 0.288 75 I C -0.089 175.951 176.117 -0.128 0.000 0.999 75 I CA -0.700 60.523 61.300 -0.129 0.000 1.163 75 I CB 1.223 39.159 38.000 -0.107 0.000 1.316 75 I HN 0.661 nan 8.210 nan 0.000 0.454 76 N N 6.662 125.329 118.700 -0.056 0.000 2.426 76 N HA 0.446 5.182 4.740 -0.006 0.000 0.275 76 N C -0.587 174.961 175.510 0.064 0.000 1.019 76 N CA -0.569 52.487 53.050 0.010 0.000 0.941 76 N CB 1.683 40.211 38.487 0.068 0.000 1.123 76 N HN 0.399 nan 8.380 nan 0.000 0.486 77 K N 0.962 121.420 120.400 0.096 0.000 2.375 77 K HA 0.778 5.094 4.320 -0.006 0.000 0.249 77 K C -0.669 176.096 176.600 0.276 0.000 0.942 77 K CA -1.112 55.283 56.287 0.182 0.000 0.806 77 K CB 2.431 35.017 32.500 0.143 0.000 1.227 77 K HN 0.623 nan 8.250 nan 0.000 0.430 78 G N 0.942 109.967 108.800 0.374 0.000 2.632 78 G HA2 0.298 4.255 3.960 -0.006 0.000 0.292 78 G HA3 0.298 4.255 3.960 -0.006 0.000 0.292 78 G C -2.469 172.523 174.900 0.153 0.000 1.465 78 G CA -0.597 44.670 45.100 0.279 0.000 0.824 78 G HN 0.485 nan 8.290 nan 0.000 0.509 79 Y N 1.178 121.273 120.300 -0.341 0.000 2.335 79 Y HA 0.577 5.123 4.550 -0.006 0.000 0.338 79 Y C 0.166 175.872 175.900 -0.325 0.000 0.977 79 Y CA -0.816 56.859 58.100 -0.709 0.000 1.114 79 Y CB 1.613 39.295 38.460 -1.296 0.000 1.182 79 Y HN 0.542 nan 8.280 nan 0.000 0.463 80 N N 8.367 126.642 118.700 -0.708 0.000 2.500 80 N HA 0.234 4.970 4.740 -0.006 0.000 0.236 80 N C -2.004 173.058 175.510 -0.747 0.000 1.022 80 N CA -2.039 50.709 53.050 -0.505 0.000 0.935 80 N CB 1.063 39.367 38.487 -0.305 0.000 1.147 80 N HN 0.443 nan 8.380 nan 0.000 0.512 81 P HA -0.052 nan 4.420 nan 0.000 0.229 81 P C -0.012 177.174 177.300 -0.190 0.000 1.160 81 P CA 0.855 63.767 63.100 -0.313 0.000 0.777 81 P CB 0.402 32.091 31.700 -0.018 0.000 0.814 82 D N -0.336 119.965 120.400 -0.166 0.000 2.312 82 D HA -0.034 4.603 4.640 -0.006 0.000 0.211 82 D C 1.838 178.070 176.300 -0.112 0.000 0.964 82 D CA 0.654 54.590 54.000 -0.105 0.000 0.877 82 D CB 0.048 40.802 40.800 -0.076 0.000 0.924 82 D HN 0.206 nan 8.370 nan 0.000 0.515 83 R N -0.545 119.851 120.500 -0.175 0.000 2.335 83 R HA 0.171 4.507 4.340 -0.006 0.000 0.210 83 R C 1.048 177.252 176.300 -0.160 0.000 0.892 83 R CA 0.486 56.500 56.100 -0.143 0.000 1.048 83 R CB 0.688 30.905 30.300 -0.139 0.000 1.067 83 R HN 0.076 nan 8.270 nan 0.000 0.524 84 G N 2.339 110.974 108.800 -0.275 0.000 2.273 84 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.280 84 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.280 84 G C -0.012 174.769 174.900 -0.198 0.000 1.047 84 G CA 0.615 45.587 45.100 -0.214 0.000 0.869 84 G HN 0.184 nan 8.290 nan 0.000 0.502 85 M N -1.609 117.716 119.600 -0.459 0.000 2.446 85 M HA 0.515 4.992 4.480 -0.006 0.000 0.294 85 M C -0.512 175.636 176.300 -0.254 0.000 1.158 85 M CA -0.869 54.327 55.300 -0.173 0.000 0.899 85 M CB 1.848 34.410 32.600 -0.065 0.000 1.687 85 M HN 0.170 nan 8.290 nan 0.000 0.455 86 W N 2.359 123.743 121.300 0.140 0.000 2.238 86 W HA 0.355 5.012 4.660 -0.005 0.000 0.321 86 W C -0.099 176.465 176.519 0.076 0.000 1.293 86 W CA 0.060 57.508 57.345 0.171 0.000 1.204 86 W CB 0.561 30.134 29.460 0.188 0.000 1.167 86 W HN 0.439 nan 8.180 nan 0.000 0.553 87 Q N 1.915 121.900 119.800 0.309 0.000 2.433 87 Q HA 0.493 4.829 4.340 -0.006 0.000 0.279 87 Q C -1.103 175.022 176.000 0.209 0.000 1.105 87 Q CA -1.246 54.673 55.803 0.193 0.000 0.815 87 Q CB 2.964 31.770 28.738 0.114 0.000 1.403 87 Q HN 0.496 nan 8.270 nan 0.000 0.435 88 Q N 0.841 120.726 119.800 0.142 0.000 2.379 88 Q HA 0.615 4.952 4.340 -0.006 0.000 0.278 88 Q C -1.724 174.324 176.000 0.081 0.000 1.068 88 Q CA -0.404 55.464 55.803 0.108 0.000 0.816 88 Q CB 2.349 31.134 28.738 0.078 0.000 1.387 88 Q HN 0.779 nan 8.270 nan 0.000 0.413 89 S N 1.708 117.446 115.700 0.064 0.000 2.588 89 S HA 0.650 5.117 4.470 -0.006 0.000 0.275 89 S C -1.291 173.311 174.600 0.003 0.000 1.130 89 S CA -0.833 57.394 58.200 0.046 0.000 0.855 89 S CB 2.031 65.276 63.200 0.076 0.000 1.116 89 S HN 0.640 nan 8.310 nan 0.000 0.472 90 E N -0.032 120.156 120.200 -0.020 0.000 2.222 90 E HA 0.693 5.039 4.350 -0.006 0.000 0.267 90 E C -0.112 176.431 176.600 -0.095 0.000 0.884 90 E CA -1.144 55.222 56.400 -0.056 0.000 0.764 90 E CB 2.151 31.823 29.700 -0.045 0.000 1.169 90 E HN 0.884 nan 8.360 nan 0.000 0.413 91 G N 1.557 110.271 108.800 -0.143 0.000 2.921 91 G HA2 0.608 4.565 3.960 -0.006 0.000 0.291 91 G HA3 0.608 4.565 3.960 -0.006 0.000 0.291 91 G C -1.197 173.568 174.900 -0.226 0.000 1.370 91 G CA -0.633 44.333 45.100 -0.223 0.000 0.847 91 G HN 0.269 nan 8.290 nan 0.000 0.532 92 K N -1.036 119.184 120.400 -0.300 0.000 2.443 92 K HA 0.749 5.065 4.320 -0.006 0.000 0.251 92 K C -1.044 175.321 176.600 -0.392 0.000 0.972 92 K CA -0.714 55.407 56.287 -0.276 0.000 0.833 92 K CB 2.687 35.149 32.500 -0.063 0.000 1.317 92 K HN 0.734 nan 8.250 nan 0.000 0.441 93 A N 1.838 124.323 122.820 -0.559 0.000 2.422 93 A HA 0.690 5.006 4.320 -0.006 0.000 0.302 93 A C -1.898 175.203 177.584 -0.805 0.000 1.041 93 A CA -0.565 51.126 52.037 -0.577 0.000 0.708 93 A CB 0.662 19.281 19.000 -0.634 0.000 1.257 93 A HN 0.606 nan 8.150 nan 0.000 0.414 94 Y N 0.484 120.663 120.300 -0.202 0.000 2.425 94 Y HA 0.584 5.130 4.550 -0.006 0.000 0.344 94 Y C -0.318 175.463 175.900 -0.198 0.000 0.969 94 Y CA -0.820 57.186 58.100 -0.157 0.000 1.052 94 Y CB 1.592 40.019 38.460 -0.055 0.000 1.215 94 Y HN 0.632 nan 8.280 nan 0.000 0.451 95 F N 1.014 121.020 119.950 0.094 0.000 2.518 95 F HA 0.073 4.596 4.527 -0.006 0.000 0.359 95 F C 1.693 177.537 175.800 0.073 0.000 1.118 95 F CA 0.397 58.426 58.000 0.049 0.000 1.287 95 F CB 0.869 39.895 39.000 0.042 0.000 1.132 95 F HN 0.629 nan 8.300 nan 0.000 0.587 96 T N -1.255 113.452 114.554 0.254 0.000 3.054 96 T HA 0.366 4.713 4.350 -0.006 0.000 0.259 96 T C 0.975 175.775 174.700 0.167 0.000 1.092 96 T CA 0.542 62.750 62.100 0.180 0.000 1.121 96 T CB -0.140 68.830 68.868 0.171 0.000 0.912 96 T HN 0.699 nan 8.240 nan 0.000 0.489 97 G N 0.928 109.838 108.800 0.184 0.000 3.265 97 G HA2 0.615 4.571 3.960 -0.006 0.000 0.171 97 G HA3 0.615 4.571 3.960 -0.006 0.000 0.171 97 G C -0.716 174.214 174.900 0.051 0.000 1.110 97 G CA -0.378 44.793 45.100 0.119 0.000 0.855 97 G HN 0.514 nan 8.290 nan 0.000 0.658 98 A N 1.189 124.009 122.820 0.000 0.000 2.477 98 A HA 0.542 4.858 4.320 -0.006 0.000 0.246 98 A C -0.948 176.466 177.584 -0.282 0.000 1.078 98 A CA -0.519 51.460 52.037 -0.096 0.000 0.770 98 A CB 0.380 19.350 19.000 -0.050 0.000 1.011 98 A HN 0.324 nan 8.150 nan 0.000 0.494 99 P HA -0.069 nan 4.420 nan 0.000 0.237 99 P C 1.082 178.086 177.300 -0.493 0.000 1.178 99 P CA 1.432 63.854 63.100 -1.129 0.000 0.766 99 P CB -0.232 30.897 31.700 -0.953 0.000 0.876 100 T N -3.561 110.873 114.554 -0.200 0.000 3.113 100 T HA 0.045 4.391 4.350 -0.006 0.000 0.256 100 T C 0.969 175.691 174.700 0.035 0.000 1.131 100 T CA 0.019 62.111 62.100 -0.013 0.000 1.074 100 T CB -0.282 68.578 68.868 -0.013 0.000 0.944 100 T HN -0.059 nan 8.240 nan 0.000 0.516 101 R N 1.656 122.126 120.500 -0.051 0.000 2.295 101 R HA 0.656 4.992 4.340 -0.006 0.000 0.324 101 R C -0.111 176.100 176.300 -0.148 0.000 0.968 101 R CA -0.495 55.535 56.100 -0.118 0.000 0.837 101 R CB 0.551 30.761 30.300 -0.149 0.000 1.133 101 R HN 0.111 nan 8.270 nan 0.000 0.450 102 A N 3.747 126.339 122.820 -0.380 0.000 3.074 102 A HA 0.516 4.832 4.320 -0.006 0.000 0.251 102 A C -0.248 177.072 177.584 -0.440 0.000 1.695 102 A CA 0.154 51.765 52.037 -0.709 0.000 1.343 102 A CB -0.626 17.566 19.000 -1.346 0.000 1.078 102 A HN 0.705 nan 8.150 nan 0.000 0.644 103 A N 0.981 123.651 122.820 -0.250 0.000 2.311 103 A HA 0.733 5.050 4.320 -0.006 0.000 0.306 103 A C -0.673 176.911 177.584 0.000 0.000 1.189 103 A CA -0.327 51.613 52.037 -0.162 0.000 0.791 103 A CB 0.515 19.320 19.000 -0.326 0.000 1.172 103 A HN 0.463 nan 8.150 nan 0.000 0.481 104 L N 1.519 122.729 121.223 -0.022 0.000 2.309 104 L HA 0.643 4.979 4.340 -0.006 0.000 0.261 104 L C 0.043 176.927 176.870 0.023 0.000 1.021 104 L CA -0.635 54.146 54.840 -0.099 0.000 0.823 104 L CB 2.284 44.106 42.059 -0.396 0.000 1.366 104 L HN 0.762 nan 8.230 nan 0.000 0.423 105 K N 0.067 120.481 120.400 0.023 0.000 2.221 105 K HA 0.856 5.173 4.320 -0.006 0.000 0.258 105 K C -1.485 175.133 176.600 0.030 0.000 0.944 105 K CA -0.742 55.607 56.287 0.103 0.000 0.823 105 K CB 2.229 34.830 32.500 0.168 0.000 1.113 105 K HN 0.255 nan 8.250 nan 0.000 0.431 106 V N 1.927 121.738 119.914 -0.171 0.000 2.709 106 V HA 0.252 4.368 4.120 -0.006 0.000 0.308 106 V C -0.470 175.016 176.094 -1.014 0.000 1.062 106 V CA -0.955 60.953 62.300 -0.653 0.000 0.901 106 V CB 2.165 33.363 31.823 -1.042 0.000 1.003 106 V HN 0.989 nan 8.190 nan 0.000 0.425 107 S N 3.526 118.457 115.700 -1.281 0.000 2.414 107 S HA 0.337 4.803 4.470 -0.006 0.000 0.290 107 S C 0.384 174.485 174.600 -0.832 0.000 1.160 107 S CA -0.178 57.257 58.200 -1.275 0.000 1.069 107 S CB -0.202 62.223 63.200 -1.292 0.000 1.012 107 S HN 0.517 nan 8.310 nan 0.000 0.510 108 F N 1.869 121.489 119.950 -0.550 0.000 2.473 108 F HA 0.288 4.812 4.527 -0.006 0.000 0.294 108 F C 0.526 176.116 175.800 -0.349 0.000 1.103 108 F CA -0.293 57.379 58.000 -0.547 0.000 1.442 108 F CB 0.232 38.728 39.000 -0.840 0.000 1.097 108 F HN 0.736 nan 8.300 nan 0.000 0.547 109 F N -1.652 118.207 119.950 -0.150 0.000 2.605 109 F HA 0.681 5.205 4.527 -0.005 0.000 0.320 109 F C 0.274 176.138 175.800 0.107 0.000 1.159 109 F CA -1.293 56.708 58.000 0.002 0.000 0.999 109 F CB 0.381 39.430 39.000 0.081 0.000 1.258 109 F HN 0.110 nan 8.300 nan 0.000 0.464 110 G N 3.337 112.218 108.800 0.135 0.000 2.614 110 G HA2 -0.293 3.663 3.960 -0.006 0.000 0.303 110 G HA3 -0.293 3.663 3.960 -0.006 0.000 0.303 110 G C -1.663 173.130 174.900 -0.177 0.000 1.270 110 G CA 0.138 45.261 45.100 0.039 0.000 0.988 110 G HN 0.763 nan 8.290 nan 0.000 0.551 111 P HA 0.279 nan 4.420 nan 0.000 0.253 111 P C -0.207 176.781 177.300 -0.520 0.000 1.260 111 P CA 0.198 63.040 63.100 -0.430 0.000 0.800 111 P CB -0.081 31.305 31.700 -0.523 0.000 1.162 112 F N 0.412 120.185 119.950 -0.295 0.000 2.405 112 F HA 0.338 4.861 4.527 -0.005 0.000 0.355 112 F C 0.647 176.210 175.800 -0.395 0.000 1.121 112 F CA -0.726 57.042 58.000 -0.387 0.000 1.112 112 F CB 0.389 38.872 39.000 -0.861 0.000 1.126 112 F HN -0.171 nan 8.300 nan 0.000 0.481 113 Y N 1.122 121.349 120.300 -0.122 0.000 2.420 113 Y HA 0.734 5.280 4.550 -0.006 0.000 0.334 113 Y C 0.617 176.541 175.900 0.041 0.000 1.094 113 Y CA -1.142 56.901 58.100 -0.096 0.000 1.126 113 Y CB 1.943 40.353 38.460 -0.085 0.000 1.217 113 Y HN 0.670 nan 8.280 nan 0.000 0.462 114 G N -0.207 108.774 108.800 0.301 0.000 2.766 114 G HA2 0.509 4.465 3.960 -0.006 0.000 0.288 114 G HA3 0.509 4.465 3.960 -0.006 0.000 0.288 114 G C -0.686 174.454 174.900 0.400 0.000 1.408 114 G CA -0.720 44.589 45.100 0.349 0.000 0.852 114 G HN 0.839 nan 8.290 nan 0.000 0.487 115 G N -1.513 107.481 108.800 0.324 0.000 2.441 115 G HA2 0.437 4.393 3.960 -0.006 0.000 0.243 115 G HA3 0.437 4.393 3.960 -0.006 0.000 0.243 115 G C -1.261 173.897 174.900 0.431 0.000 1.281 115 G CA 0.070 45.352 45.100 0.304 0.000 0.854 115 G HN 0.771 nan 8.290 nan 0.000 0.560 116 Y N 1.378 121.778 120.300 0.166 0.000 2.322 116 Y HA 0.427 4.973 4.550 -0.006 0.000 0.324 116 Y C -0.853 175.027 175.900 -0.033 0.000 1.027 116 Y CA -1.299 56.867 58.100 0.110 0.000 1.179 116 Y CB 1.307 39.735 38.460 -0.053 0.000 1.136 116 Y HN 0.576 nan 8.280 nan 0.000 0.449 117 N N 4.658 123.311 118.700 -0.078 0.000 2.448 117 N HA 0.470 5.206 4.740 -0.006 0.000 0.279 117 N C -1.720 173.655 175.510 -0.224 0.000 1.025 117 N CA -0.747 52.242 53.050 -0.101 0.000 0.898 117 N CB 2.348 40.845 38.487 0.018 0.000 1.303 117 N HN 0.242 nan 8.380 nan 0.000 0.495 118 V N 3.623 123.356 119.914 -0.303 0.000 2.389 118 V HA 0.145 4.261 4.120 -0.006 0.000 0.264 118 V C 1.351 177.321 176.094 -0.208 0.000 1.049 118 V CA -0.238 61.879 62.300 -0.306 0.000 0.932 118 V CB -0.070 31.487 31.823 -0.442 0.000 1.011 118 V HN 0.746 nan 8.190 nan 0.000 0.475 119 I N 1.872 122.362 120.570 -0.133 0.000 3.941 119 I HA 0.711 4.878 4.170 -0.006 0.000 0.321 119 I C 0.741 176.833 176.117 -0.041 0.000 1.284 119 I CA 0.197 61.457 61.300 -0.067 0.000 1.226 119 I CB 0.449 38.434 38.000 -0.026 0.000 1.045 119 I HN 0.513 nan 8.210 nan 0.000 0.420 120 A N 1.599 124.391 122.820 -0.047 0.000 2.547 120 A HA 0.809 5.125 4.320 -0.006 0.000 0.297 120 A C -1.757 175.821 177.584 -0.010 0.000 1.056 120 A CA -0.447 51.583 52.037 -0.012 0.000 0.688 120 A CB 2.096 21.106 19.000 0.017 0.000 1.282 120 A HN 0.246 nan 8.150 nan 0.000 0.400 121 L N 2.494 123.713 121.223 -0.007 0.000 2.588 121 L HA 0.486 4.823 4.340 -0.006 0.000 0.263 121 L C -0.969 175.879 176.870 -0.038 0.000 0.935 121 L CA -0.364 54.464 54.840 -0.020 0.000 0.891 121 L CB 1.898 43.903 42.059 -0.089 0.000 1.318 121 L HN 0.900 nan 8.230 nan 0.000 0.409 122 D N 3.225 123.622 120.400 -0.006 0.000 2.360 122 D HA 0.121 4.757 4.640 -0.006 0.000 0.242 122 D C 0.446 176.702 176.300 -0.074 0.000 1.184 122 D CA -0.257 53.712 54.000 -0.051 0.000 0.930 122 D CB 1.117 41.872 40.800 -0.074 0.000 1.161 122 D HN 0.663 nan 8.370 nan 0.000 0.447 123 R N 0.013 120.492 120.500 -0.034 0.000 2.235 123 R HA -0.047 4.289 4.340 -0.006 0.000 0.213 123 R C 1.208 177.615 176.300 0.178 0.000 1.059 123 R CA 0.870 57.008 56.100 0.063 0.000 0.997 123 R CB 0.029 30.380 30.300 0.084 0.000 0.884 123 R HN 0.595 nan 8.270 nan 0.000 0.462 124 E N -0.334 119.939 120.200 0.122 0.000 2.465 124 E HA -0.009 4.338 4.350 -0.006 0.000 0.191 124 E C -0.819 175.948 176.600 0.279 0.000 1.053 124 E CA -0.211 56.294 56.400 0.174 0.000 0.869 124 E CB 0.298 30.034 29.700 0.061 0.000 0.977 124 E HN 0.213 nan 8.360 nan 0.000 0.483 125 Y N 0.062 120.413 120.300 0.086 0.000 3.234 125 Y HA -0.278 4.268 4.550 -0.006 0.000 0.207 125 Y C 1.199 177.133 175.900 0.056 0.000 1.316 125 Y CA 0.180 58.405 58.100 0.208 0.000 1.309 125 Y CB -1.346 37.248 38.460 0.223 0.000 1.408 125 Y HN 0.143 nan 8.280 nan 0.000 0.544 126 R N -0.635 119.872 120.500 0.012 0.000 2.225 126 R HA 0.253 4.590 4.340 -0.006 0.000 0.194 126 R C -0.054 176.049 176.300 -0.328 0.000 0.957 126 R CA 0.810 56.709 56.100 -0.336 0.000 1.042 126 R CB 0.221 30.153 30.300 -0.613 0.000 1.004 126 R HN 0.617 nan 8.270 nan 0.000 0.509 127 H N -1.353 117.930 119.070 0.355 0.000 2.930 127 H HA 0.717 5.269 4.556 -0.006 0.000 0.371 127 H C -1.178 174.309 175.328 0.266 0.000 1.169 127 H CA -0.740 55.524 56.048 0.359 0.000 1.157 127 H CB 2.258 32.133 29.762 0.187 0.000 1.789 127 H HN 0.137 nan 8.280 nan 0.000 0.547 128 A N 1.857 124.848 122.820 0.286 0.000 2.549 128 A HA 0.595 4.912 4.320 -0.006 0.000 0.297 128 A C -1.941 175.669 177.584 0.043 0.000 1.061 128 A CA -0.602 51.482 52.037 0.078 0.000 0.690 128 A CB 1.562 20.502 19.000 -0.101 0.000 1.287 128 A HN 0.479 nan 8.150 nan 0.000 0.402 129 L N 2.232 123.455 121.223 0.001 0.000 2.305 129 L HA 0.757 5.093 4.340 -0.006 0.000 0.284 129 L C -1.185 175.631 176.870 -0.090 0.000 1.013 129 L CA -0.298 54.527 54.840 -0.026 0.000 0.819 129 L CB 1.668 43.709 42.059 -0.031 0.000 1.227 129 L HN 0.477 nan 8.230 nan 0.000 0.417 130 V N 4.225 124.092 119.914 -0.079 0.000 2.588 130 V HA 0.553 4.669 4.120 -0.006 0.000 0.304 130 V C -0.172 175.908 176.094 -0.023 0.000 1.042 130 V CA -0.656 61.545 62.300 -0.165 0.000 0.877 130 V CB 1.655 33.249 31.823 -0.380 0.000 0.996 130 V HN 1.019 nan 8.190 nan 0.000 0.425 131 C N 2.273 121.538 119.300 -0.058 0.000 2.562 131 C HA 1.013 5.469 4.460 -0.006 0.000 0.332 131 C C 0.873 176.008 174.990 0.242 0.000 1.201 131 C CA -0.072 58.978 59.018 0.052 0.000 1.803 131 C CB 0.906 28.676 27.740 0.049 0.000 2.328 131 C HN 1.011 nan 8.230 nan 0.000 0.500 132 G N 0.683 109.690 108.800 0.344 0.000 2.574 132 G HA2 0.606 4.562 3.960 -0.006 0.000 0.248 132 G HA3 0.606 4.562 3.960 -0.006 0.000 0.248 132 G C -1.648 173.415 174.900 0.272 0.000 1.422 132 G CA -0.457 44.840 45.100 0.330 0.000 1.051 132 G HN 0.629 nan 8.290 nan 0.000 0.560 133 P HA 0.116 nan 4.420 nan 0.000 0.241 133 P C -0.519 176.897 177.300 0.193 0.000 1.191 133 P CA 0.905 64.120 63.100 0.192 0.000 0.771 133 P CB 0.185 31.973 31.700 0.147 0.000 0.929 134 D N -2.518 118.040 120.400 0.263 0.000 2.812 134 D HA 0.187 4.823 4.640 -0.006 0.000 0.318 134 D C 0.444 176.861 176.300 0.194 0.000 1.234 134 D CA -0.920 53.192 54.000 0.187 0.000 0.989 134 D CB 0.290 41.184 40.800 0.157 0.000 1.442 134 D HN -0.347 nan 8.370 nan 0.000 0.537 135 R N -0.611 119.891 120.500 0.004 0.000 2.325 135 R HA 0.132 4.468 4.340 -0.006 0.000 0.214 135 R C -0.201 176.172 176.300 0.121 0.000 0.961 135 R CA 0.109 56.149 56.100 -0.100 0.000 1.086 135 R CB -0.060 29.956 30.300 -0.472 0.000 1.037 135 R HN 0.364 nan 8.270 nan 0.000 0.493 136 D N -0.621 119.796 120.400 0.028 0.000 2.339 136 D HA -0.003 4.633 4.640 -0.006 0.000 0.217 136 D C -0.586 175.460 176.300 -0.424 0.000 1.050 136 D CA 0.756 54.644 54.000 -0.188 0.000 0.856 136 D CB 0.320 40.853 40.800 -0.444 0.000 0.922 136 D HN 0.146 nan 8.370 nan 0.000 0.518 137 Y N 0.367 120.728 120.300 0.102 0.000 2.332 137 Y HA 0.485 5.032 4.550 -0.006 0.000 0.326 137 Y C -0.438 175.166 175.900 -0.494 0.000 0.978 137 Y CA -1.016 56.953 58.100 -0.218 0.000 1.205 137 Y CB 1.748 40.038 38.460 -0.284 0.000 1.131 137 Y HN -0.274 nan 8.280 nan 0.000 0.462 138 L N 3.835 124.533 121.223 -0.876 0.000 2.505 138 L HA 0.625 4.962 4.340 -0.006 0.000 0.259 138 L C -2.113 174.294 176.870 -0.772 0.000 0.952 138 L CA -0.838 53.394 54.840 -1.012 0.000 0.840 138 L CB 1.867 42.865 42.059 -1.768 0.000 1.358 138 L HN 0.592 nan 8.230 nan 0.000 0.409 139 W N 5.667 126.906 121.300 -0.102 0.000 3.022 139 W HA 0.574 5.231 4.660 -0.005 0.000 0.335 139 W C -0.961 175.529 176.519 -0.048 0.000 1.133 139 W CA -0.678 56.684 57.345 0.028 0.000 1.219 139 W CB 2.082 31.561 29.460 0.031 0.000 1.409 139 W HN 0.296 nan 8.180 nan 0.000 0.507 140 I N 3.812 124.430 120.570 0.079 0.000 2.354 140 I HA 0.356 4.522 4.170 -0.006 0.000 0.292 140 I C -0.235 175.959 176.117 0.128 0.000 0.989 140 I CA -0.692 60.613 61.300 0.008 0.000 1.188 140 I CB 1.175 39.052 38.000 -0.206 0.000 1.342 140 I HN 0.054 nan 8.210 nan 0.000 0.457 141 L N 5.245 126.570 121.223 0.170 0.000 2.346 141 L HA 0.645 4.981 4.340 -0.006 0.000 0.274 141 L C -0.188 176.977 176.870 0.492 0.000 1.007 141 L CA -0.443 54.562 54.840 0.275 0.000 0.818 141 L CB 2.037 44.124 42.059 0.047 0.000 1.284 141 L HN 0.554 nan 8.230 nan 0.000 0.424 142 S N 0.627 116.709 115.700 0.638 0.000 2.564 142 S HA 0.449 4.915 4.470 -0.006 0.000 0.274 142 S C 0.407 175.289 174.600 0.469 0.000 1.124 142 S CA -0.734 57.845 58.200 0.632 0.000 0.869 142 S CB 1.899 65.392 63.200 0.488 0.000 1.105 142 S HN 0.600 nan 8.310 nan 0.000 0.472 143 R N 1.119 121.684 120.500 0.108 0.000 2.235 143 R HA 0.065 4.402 4.340 -0.006 0.000 0.213 143 R C 0.854 177.235 176.300 0.136 0.000 1.059 143 R CA 0.950 56.996 56.100 -0.091 0.000 0.997 143 R CB -1.007 29.104 30.300 -0.315 0.000 0.884 143 R HN 0.829 nan 8.270 nan 0.000 0.462 144 T N -1.819 112.803 114.554 0.113 0.000 2.918 144 T HA 0.344 4.690 4.350 -0.006 0.000 0.286 144 T C -2.064 172.450 174.700 -0.310 0.000 1.026 144 T CA -2.077 59.974 62.100 -0.082 0.000 1.031 144 T CB 2.809 71.664 68.868 -0.022 0.000 1.046 144 T HN -0.177 nan 8.240 nan 0.000 0.479 145 P HA 0.037 nan 4.420 nan 0.000 0.226 145 P C 0.630 177.820 177.300 -0.183 0.000 1.153 145 P CA 0.746 63.423 63.100 -0.706 0.000 0.777 145 P CB -0.152 31.095 31.700 -0.756 0.000 0.794 146 T N -1.923 112.568 114.554 -0.105 0.000 2.916 146 T HA 0.702 5.049 4.350 -0.006 0.000 0.292 146 T C 0.008 174.723 174.700 0.025 0.000 1.055 146 T CA -1.038 61.054 62.100 -0.014 0.000 1.009 146 T CB 2.022 70.876 68.868 -0.023 0.000 1.118 146 T HN 0.035 nan 8.240 nan 0.000 0.497 147 I N -1.053 119.532 120.570 0.024 0.000 2.892 147 I HA 0.747 4.913 4.170 -0.006 0.000 0.306 147 I C 0.137 176.236 176.117 -0.031 0.000 1.078 147 I CA -1.243 60.051 61.300 -0.009 0.000 1.032 147 I CB 2.338 40.291 38.000 -0.078 0.000 1.229 147 I HN 0.852 nan 8.210 nan 0.000 0.435 148 S N 1.442 117.116 115.700 -0.044 0.000 2.579 148 S HA 0.102 4.569 4.470 -0.006 0.000 0.275 148 S C 0.473 175.042 174.600 -0.051 0.000 1.345 148 S CA -0.235 57.945 58.200 -0.033 0.000 1.031 148 S CB 0.901 64.097 63.200 -0.007 0.000 0.892 148 S HN 0.721 nan 8.310 nan 0.000 0.529 149 D N 1.562 121.934 120.400 -0.047 0.000 2.182 149 D HA -0.092 4.545 4.640 -0.006 0.000 0.201 149 D C 1.687 177.967 176.300 -0.034 0.000 0.986 149 D CA 1.498 55.464 54.000 -0.056 0.000 0.847 149 D CB -0.286 40.481 40.800 -0.055 0.000 0.942 149 D HN 0.748 nan 8.370 nan 0.000 0.467 150 E N 0.125 120.316 120.200 -0.016 0.000 2.072 150 E HA -0.088 4.259 4.350 -0.006 0.000 0.191 150 E C 2.312 178.917 176.600 0.008 0.000 0.985 150 E CA 0.316 56.720 56.400 0.006 0.000 0.801 150 E CB -0.188 29.526 29.700 0.024 0.000 0.750 150 E HN 0.072 nan 8.360 nan 0.000 0.452 151 V N 1.063 120.959 119.914 -0.028 0.000 2.358 151 V HA -0.268 3.848 4.120 -0.006 0.000 0.246 151 V C 2.294 178.361 176.094 -0.045 0.000 1.047 151 V CA 1.881 64.133 62.300 -0.080 0.000 1.035 151 V CB -0.409 31.229 31.823 -0.309 0.000 0.658 151 V HN 0.217 nan 8.190 nan 0.000 0.452 152 K N -0.373 120.008 120.400 -0.032 0.000 2.032 152 K HA -0.249 4.068 4.320 -0.006 0.000 0.209 152 K C 2.305 178.942 176.600 0.061 0.000 1.048 152 K CA 1.714 58.018 56.287 0.029 0.000 0.927 152 K CB -0.175 32.312 32.500 -0.023 0.000 0.712 152 K HN 0.382 nan 8.250 nan 0.000 0.441 153 Q N 0.374 120.194 119.800 0.033 0.000 2.096 153 Q HA -0.228 4.108 4.340 -0.006 0.000 0.204 153 Q C 2.040 178.082 176.000 0.070 0.000 0.982 153 Q CA 1.770 57.604 55.803 0.052 0.000 0.850 153 Q CB -0.082 28.676 28.738 0.032 0.000 0.901 153 Q HN 0.528 nan 8.270 nan 0.000 0.422 154 E N -0.338 119.899 120.200 0.062 0.000 2.072 154 E HA -0.132 4.215 4.350 -0.006 0.000 0.191 154 E C 1.967 178.616 176.600 0.081 0.000 0.985 154 E CA 0.671 57.115 56.400 0.073 0.000 0.801 154 E CB 0.178 29.926 29.700 0.080 0.000 0.750 154 E HN 0.152 nan 8.360 nan 0.000 0.452 155 M N 0.316 119.962 119.600 0.078 0.000 2.117 155 M HA -0.135 4.341 4.480 -0.006 0.000 0.262 155 M C 2.366 178.743 176.300 0.128 0.000 1.065 155 M CA 1.258 56.609 55.300 0.086 0.000 1.114 155 M CB -0.872 31.767 32.600 0.066 0.000 1.361 155 M HN 0.241 nan 8.290 nan 0.000 0.408 156 L N -0.287 121.036 121.223 0.167 0.000 2.083 156 L HA -0.178 4.158 4.340 -0.006 0.000 0.209 156 L C 2.723 179.696 176.870 0.172 0.000 1.083 156 L CA 1.153 56.129 54.840 0.228 0.000 0.752 156 L CB -0.931 41.277 42.059 0.248 0.000 0.899 156 L HN 0.270 nan 8.230 nan 0.000 0.433 157 A N -0.378 122.518 122.820 0.127 0.000 1.898 157 A HA -0.131 4.186 4.320 -0.006 0.000 0.216 157 A C 2.330 179.977 177.584 0.105 0.000 1.181 157 A CA 1.626 53.727 52.037 0.106 0.000 0.620 157 A CB -0.749 18.302 19.000 0.085 0.000 0.819 157 A HN 0.183 nan 8.150 nan 0.000 0.442 158 V N -0.088 119.884 119.914 0.097 0.000 2.343 158 V HA -0.241 3.875 4.120 -0.006 0.000 0.247 158 V C 3.050 179.210 176.094 0.109 0.000 1.051 158 V CA 1.873 64.227 62.300 0.090 0.000 1.036 158 V CB -1.210 30.653 31.823 0.067 0.000 0.654 158 V HN 0.611 nan 8.190 nan 0.000 0.451 159 A N -0.375 122.507 122.820 0.104 0.000 1.933 159 A HA -0.234 4.082 4.320 -0.006 0.000 0.218 159 A C 2.396 180.126 177.584 0.244 0.000 1.175 159 A CA 2.547 54.646 52.037 0.105 0.000 0.628 159 A CB -0.917 18.117 19.000 0.057 0.000 0.814 159 A HN 0.500 nan 8.150 nan 0.000 0.444 160 T N -1.008 113.658 114.554 0.187 0.000 2.821 160 T HA -0.105 4.241 4.350 -0.006 0.000 0.267 160 T C 2.056 176.840 174.700 0.141 0.000 1.046 160 T CA 1.320 63.519 62.100 0.165 0.000 1.139 160 T CB -0.205 68.741 68.868 0.130 0.000 0.871 160 T HN 0.555 nan 8.240 nan 0.000 0.454 161 R N 0.986 121.563 120.500 0.129 0.000 2.120 161 R HA -0.071 4.265 4.340 -0.006 0.000 0.234 161 R C 1.455 177.827 176.300 0.119 0.000 1.123 161 R CA 1.131 57.294 56.100 0.105 0.000 0.975 161 R CB 0.038 30.394 30.300 0.093 0.000 0.866 161 R HN 0.193 nan 8.270 nan 0.000 0.446 162 E N -0.721 119.591 120.200 0.187 0.000 2.476 162 E HA 0.068 4.414 4.350 -0.006 0.000 0.191 162 E C 0.737 177.426 176.600 0.149 0.000 1.064 162 E CA 0.699 57.229 56.400 0.217 0.000 0.866 162 E CB 0.766 30.672 29.700 0.343 0.000 0.952 162 E HN 0.618 nan 8.360 nan 0.000 0.492 163 G N 0.790 109.662 108.800 0.119 0.000 2.141 163 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.231 163 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.231 163 G C -0.014 174.825 174.900 -0.103 0.000 0.984 163 G CA -0.264 44.818 45.100 -0.029 0.000 0.660 163 G HN 0.167 nan 8.290 nan 0.000 0.525 164 F N 0.758 120.726 119.950 0.031 0.000 2.371 164 F HA 0.554 5.077 4.527 -0.007 0.000 0.329 164 F C 0.634 176.459 175.800 0.042 0.000 1.107 164 F CA -0.802 57.230 58.000 0.053 0.000 1.137 164 F CB 1.077 40.104 39.000 0.045 0.000 1.214 164 F HN -0.019 nan 8.300 nan 0.000 0.536 165 D N 1.495 122.006 120.400 0.186 0.000 2.456 165 D HA 0.149 4.786 4.640 -0.006 0.000 0.219 165 D C 0.874 177.145 176.300 -0.047 0.000 1.126 165 D CA -0.236 53.771 54.000 0.011 0.000 0.890 165 D CB 0.922 41.644 40.800 -0.129 0.000 1.025 165 D HN 0.344 nan 8.370 nan 0.000 0.511 166 V N 1.595 121.555 119.914 0.077 0.000 3.078 166 V HA -0.078 4.038 4.120 -0.006 0.000 0.265 166 V C 1.620 177.785 176.094 0.120 0.000 1.122 166 V CA 1.011 63.386 62.300 0.125 0.000 1.141 166 V CB -0.543 31.478 31.823 0.329 0.000 0.735 166 V HN 0.316 nan 8.190 nan 0.000 0.498 167 S N 0.104 115.811 115.700 0.011 0.000 2.555 167 S HA 0.058 4.524 4.470 -0.006 0.000 0.230 167 S C 1.673 176.191 174.600 -0.137 0.000 0.978 167 S CA 0.728 58.936 58.200 0.014 0.000 0.934 167 S CB -0.296 62.904 63.200 -0.000 0.000 0.766 167 S HN 0.710 nan 8.310 nan 0.000 0.533 168 K N 0.250 120.387 120.400 -0.438 0.000 2.418 168 K HA 0.106 4.422 4.320 -0.006 0.000 0.195 168 K C -0.335 175.936 176.600 -0.548 0.000 1.035 168 K CA 0.098 55.943 56.287 -0.737 0.000 1.003 168 K CB -0.002 31.597 32.500 -1.501 0.000 0.793 168 K HN 0.255 nan 8.250 nan 0.000 0.494 169 F N 1.540 121.357 119.950 -0.222 0.000 2.572 169 F HA 0.055 4.578 4.527 -0.006 0.000 0.370 169 F C 0.881 176.493 175.800 -0.313 0.000 1.103 169 F CA -0.364 57.509 58.000 -0.213 0.000 1.286 169 F CB 0.135 38.864 39.000 -0.450 0.000 1.105 169 F HN -0.157 nan 8.300 nan 0.000 0.583 170 I N 3.510 124.026 120.570 -0.090 0.000 2.342 170 I HA 0.062 4.228 4.170 -0.006 0.000 0.291 170 I C -0.867 175.076 176.117 -0.290 0.000 1.010 170 I CA -0.414 60.821 61.300 -0.108 0.000 1.308 170 I CB 0.608 38.563 38.000 -0.074 0.000 1.400 170 I HN 0.483 nan 8.210 nan 0.000 0.488 171 W N 6.362 127.686 121.300 0.040 0.000 2.416 171 W HA 0.400 5.055 4.660 -0.007 0.000 0.318 171 W C -0.298 176.235 176.519 0.023 0.000 1.150 171 W CA -0.554 56.792 57.345 0.003 0.000 1.392 171 W CB 0.523 29.977 29.460 -0.010 0.000 1.311 171 W HN 0.127 nan 8.180 nan 0.000 0.436 172 V N 4.848 124.848 119.914 0.144 0.000 2.555 172 V HA 0.001 4.117 4.120 -0.006 0.000 0.286 172 V C 0.720 176.906 176.094 0.154 0.000 1.044 172 V CA -0.793 61.585 62.300 0.130 0.000 1.026 172 V CB 0.471 32.370 31.823 0.127 0.000 0.981 172 V HN 0.362 nan 8.190 nan 0.000 0.480 173 Q N 4.454 124.330 119.800 0.128 0.000 2.289 173 Q HA 0.227 4.563 4.340 -0.006 0.000 0.273 173 Q C -0.519 175.554 176.000 0.121 0.000 1.029 173 Q CA 0.202 56.072 55.803 0.111 0.000 0.896 173 Q CB 0.941 29.731 28.738 0.086 0.000 1.182 173 Q HN 0.611 nan 8.270 nan 0.000 0.385 174 Q N 1.735 121.598 119.800 0.105 0.000 2.495 174 Q HA 0.496 4.832 4.340 -0.006 0.000 0.287 174 Q C -2.363 173.672 176.000 0.059 0.000 1.078 174 Q CA -2.029 53.840 55.803 0.110 0.000 0.793 174 Q CB 1.224 30.018 28.738 0.093 0.000 1.459 174 Q HN 0.394 nan 8.270 nan 0.000 0.422 175 P HA 0.190 nan 4.420 nan 0.000 0.264 175 P C 0.273 177.561 177.300 -0.020 0.000 1.183 175 P CA 1.001 64.111 63.100 0.017 0.000 0.763 175 P CB 0.055 31.768 31.700 0.021 0.000 0.807 176 G N 0.000 108.793 108.800 -0.012 0.000 5.446 176 G HA2 0.000 3.956 3.960 -0.006 0.000 0.244 176 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 176 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925