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 3bck_1_A DATA FIRST_RESID 14 DATA SEQUENCE GKPLVVVYGD YKCPYCKELD EKVMPKLRKN YIDNHKVEYQ FVNLAFLGKD DATA SEQUENCE SIVGSRASHA VLMYAPKSFL DFQKQLFAAQ QDENKEWLTK ELLDKHIKQL DATA SEQUENCE HLDKETENKI IKDYKTKDSK SWKAAEKDKK IAKDNHIKTV PTAFINGEKV DATA SEQUENCE EDPYDYESYE KLLK 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 14 G C 0.000 174.932 174.900 0.053 0.000 0.946 14 G CA 0.000 45.124 45.100 0.040 0.000 0.502 15 K N 1.404 121.841 120.400 0.063 0.000 2.382 15 K HA 0.373 4.697 4.320 0.006 0.000 0.275 15 K C -2.254 174.394 176.600 0.081 0.000 1.009 15 K CA -0.833 55.504 56.287 0.083 0.000 0.970 15 K CB 0.669 33.228 32.500 0.099 0.000 0.934 15 K HN 0.105 nan 8.250 nan 0.000 0.479 16 P HA -0.032 nan 4.420 nan 0.000 0.269 16 P C -1.147 176.205 177.300 0.087 0.000 1.209 16 P CA -0.304 62.841 63.100 0.075 0.000 0.776 16 P CB 0.425 32.163 31.700 0.064 0.000 0.876 17 L N 3.988 125.260 121.223 0.082 0.000 2.298 17 L HA 0.407 4.751 4.340 0.006 0.000 0.284 17 L C -1.139 175.801 176.870 0.117 0.000 1.013 17 L CA -0.444 54.451 54.840 0.093 0.000 0.824 17 L CB 1.362 43.460 42.059 0.065 0.000 1.221 17 L HN 0.019 nan 8.230 nan 0.000 0.418 18 V N 6.219 126.229 119.914 0.159 0.000 2.350 18 V HA 0.463 4.587 4.120 0.006 0.000 0.276 18 V C -0.201 176.018 176.094 0.207 0.000 1.028 18 V CA -0.565 61.868 62.300 0.221 0.000 0.860 18 V CB 1.432 33.429 31.823 0.290 0.000 0.990 18 V HN 0.544 nan 8.190 nan 0.000 0.453 19 V N 5.914 125.937 119.914 0.181 0.000 2.417 19 V HA 0.519 4.643 4.120 0.006 0.000 0.291 19 V C -0.165 176.008 176.094 0.132 0.000 1.024 19 V CA -0.581 61.744 62.300 0.042 0.000 0.861 19 V CB 1.984 33.778 31.823 -0.049 0.000 0.985 19 V HN 0.576 nan 8.190 nan 0.000 0.436 20 V N 5.293 125.236 119.914 0.047 0.000 2.487 20 V HA 0.473 4.596 4.120 0.006 0.000 0.298 20 V C -1.025 175.025 176.094 -0.073 0.000 1.028 20 V CA -0.744 61.674 62.300 0.197 0.000 0.860 20 V CB 1.634 33.731 31.823 0.456 0.000 0.991 20 V HN 0.737 nan 8.190 nan 0.000 0.427 21 Y N 2.878 123.212 120.300 0.057 0.000 2.323 21 Y HA 0.815 5.368 4.550 0.006 0.000 0.331 21 Y C 0.858 176.723 175.900 -0.059 0.000 1.092 21 Y CA 0.554 58.598 58.100 -0.094 0.000 1.150 21 Y CB 2.098 40.558 38.460 -0.001 0.000 1.200 21 Y HN 0.838 nan 8.280 nan 0.000 0.472 22 G N 1.154 109.908 108.800 -0.077 0.000 2.435 22 G HA2 0.373 4.337 3.960 0.006 0.000 0.296 22 G HA3 0.373 4.337 3.960 0.006 0.000 0.296 22 G C -2.214 172.806 174.900 0.200 0.000 1.240 22 G CA -0.595 44.614 45.100 0.182 0.000 0.872 22 G HN 0.428 nan 8.290 nan 0.000 0.480 23 D N -1.907 118.737 120.400 0.408 0.000 2.836 23 D HA 0.261 4.905 4.640 0.006 0.000 0.215 23 D C -0.323 176.167 176.300 0.316 0.000 1.255 23 D CA -0.566 53.601 54.000 0.279 0.000 0.822 23 D CB 1.512 42.423 40.800 0.186 0.000 1.656 23 D HN 0.205 nan 8.370 nan 0.000 0.511 24 Y N 1.770 122.185 120.300 0.191 0.000 2.483 24 Y HA -0.005 4.549 4.550 0.006 0.000 0.291 24 Y C 2.029 178.065 175.900 0.227 0.000 1.143 24 Y CA 1.055 59.101 58.100 -0.089 0.000 1.289 24 Y CB 0.163 38.417 38.460 -0.343 0.000 0.983 24 Y HN 0.255 nan 8.280 nan 0.000 0.556 25 K N -0.942 119.653 120.400 0.324 0.000 2.393 25 K HA 0.090 4.414 4.320 0.006 0.000 0.193 25 K C 0.443 177.203 176.600 0.266 0.000 1.026 25 K CA 0.136 56.644 56.287 0.369 0.000 1.064 25 K CB 0.116 32.700 32.500 0.140 0.000 0.833 25 K HN 0.187 nan 8.250 nan 0.000 0.521 26 C N 2.947 122.410 119.300 0.271 0.000 2.555 26 C HA 0.239 4.703 4.460 0.006 0.000 0.385 26 C C -1.446 173.721 174.990 0.295 0.000 1.296 26 C CA -2.074 57.092 59.018 0.246 0.000 1.757 26 C CB 0.410 28.350 27.740 0.333 0.000 2.445 26 C HN 0.196 nan 8.230 nan 0.000 0.571 27 P HA -0.128 nan 4.420 nan 0.000 0.216 27 P C 1.041 178.535 177.300 0.324 0.000 1.150 27 P CA 1.636 64.852 63.100 0.193 0.000 0.837 27 P CB -0.129 31.621 31.700 0.084 0.000 0.786 28 Y N -1.060 119.341 120.300 0.168 0.000 2.314 28 Y HA -0.122 4.433 4.550 0.008 0.000 0.293 28 Y C 2.474 178.503 175.900 0.215 0.000 1.129 28 Y CA -0.425 57.804 58.100 0.215 0.000 1.201 28 Y CB -1.658 36.967 38.460 0.276 0.000 0.999 28 Y HN 0.037 nan 8.280 nan 0.000 0.541 29 C N -0.154 119.345 119.300 0.331 0.000 2.432 29 C HA -0.133 4.331 4.460 0.006 0.000 0.280 29 C C 2.736 177.516 174.990 -0.350 0.000 1.353 29 C CA 0.922 60.019 59.018 0.131 0.000 1.766 29 C CB -0.907 27.047 27.740 0.357 0.000 1.924 29 C HN 0.467 nan 8.230 nan 0.000 0.509 30 K N 1.221 121.497 120.400 -0.207 0.000 2.155 30 K HA -0.120 4.204 4.320 0.006 0.000 0.203 30 K C 1.877 178.351 176.600 -0.211 0.000 1.052 30 K CA 1.208 57.264 56.287 -0.385 0.000 0.948 30 K CB -0.117 32.428 32.500 0.076 0.000 0.728 30 K HN 0.508 nan 8.250 nan 0.000 0.448 31 E N 0.851 121.051 120.200 0.000 0.000 2.072 31 E HA -0.188 4.166 4.350 0.006 0.000 0.191 31 E C 2.043 178.690 176.600 0.078 0.000 0.985 31 E CA 1.058 57.492 56.400 0.057 0.000 0.801 31 E CB -0.065 29.695 29.700 0.100 0.000 0.750 31 E HN 0.296 nan 8.360 nan 0.000 0.452 32 L N 1.092 122.372 121.223 0.095 0.000 1.989 32 L HA -0.268 4.075 4.340 0.006 0.000 0.211 32 L C 2.162 178.966 176.870 -0.109 0.000 1.071 32 L CA 2.159 57.002 54.840 0.006 0.000 0.749 32 L CB -0.248 41.750 42.059 -0.102 0.000 0.890 32 L HN 0.106 nan 8.230 nan 0.000 0.431 33 D N -0.689 119.548 120.400 -0.272 0.000 2.106 33 D HA -0.288 4.356 4.640 0.006 0.000 0.191 33 D C 1.973 178.174 176.300 -0.165 0.000 0.997 33 D CA 2.086 55.919 54.000 -0.280 0.000 0.834 33 D CB 0.004 40.497 40.800 -0.513 0.000 0.956 33 D HN 0.486 nan 8.370 nan 0.000 0.448 34 E N -0.242 119.875 120.200 -0.139 0.000 2.038 34 E HA -0.201 4.153 4.350 0.006 0.000 0.195 34 E C 2.238 178.802 176.600 -0.060 0.000 1.000 34 E CA 1.117 57.469 56.400 -0.079 0.000 0.803 34 E CB 0.007 29.675 29.700 -0.054 0.000 0.750 34 E HN 0.299 nan 8.360 nan 0.000 0.448 35 K N 0.057 120.439 120.400 -0.030 0.000 2.116 35 K HA -0.032 4.292 4.320 0.006 0.000 0.203 35 K C 2.058 178.646 176.600 -0.020 0.000 1.052 35 K CA 0.824 57.109 56.287 -0.004 0.000 0.952 35 K CB 0.304 32.841 32.500 0.061 0.000 0.729 35 K HN -0.032 nan 8.250 nan 0.000 0.446 36 V N 0.708 120.592 119.914 -0.050 0.000 2.403 36 V HA -0.116 4.008 4.120 0.006 0.000 0.239 36 V C 2.140 178.120 176.094 -0.190 0.000 1.041 36 V CA 0.861 63.096 62.300 -0.108 0.000 1.051 36 V CB -0.284 31.425 31.823 -0.190 0.000 0.704 36 V HN 0.216 nan 8.190 nan 0.000 0.472 37 M N -0.049 119.426 119.600 -0.209 0.000 2.116 37 M HA -0.168 4.316 4.480 0.006 0.000 0.255 37 M C 0.127 176.302 176.300 -0.209 0.000 1.075 37 M CA 2.330 57.489 55.300 -0.235 0.000 1.087 37 M CB -2.582 29.886 32.600 -0.219 0.000 1.340 37 M HN 0.253 nan 8.290 nan 0.000 0.402 38 P HA -0.177 nan 4.420 nan 0.000 0.215 38 P C 1.552 178.716 177.300 -0.227 0.000 1.157 38 P CA 1.540 64.536 63.100 -0.173 0.000 0.874 38 P CB -0.113 31.499 31.700 -0.147 0.000 0.790 39 K N -1.254 118.945 120.400 -0.335 0.000 2.076 39 K HA -0.044 4.280 4.320 0.006 0.000 0.204 39 K C 1.998 178.332 176.600 -0.444 0.000 1.051 39 K CA 0.733 56.673 56.287 -0.579 0.000 0.949 39 K CB -0.821 30.976 32.500 -1.172 0.000 0.726 39 K HN 0.009 nan 8.250 nan 0.000 0.443 40 L N 1.789 122.877 121.223 -0.226 0.000 2.083 40 L HA -0.156 4.188 4.340 0.006 0.000 0.209 40 L C 2.364 179.240 176.870 0.010 0.000 1.083 40 L CA 1.563 56.443 54.840 0.066 0.000 0.752 40 L CB -0.327 41.672 42.059 -0.101 0.000 0.899 40 L HN 0.052 nan 8.230 nan 0.000 0.433 41 R N -0.290 120.141 120.500 -0.115 0.000 2.062 41 R HA -0.206 4.138 4.340 0.006 0.000 0.231 41 R C 2.456 178.708 176.300 -0.080 0.000 1.136 41 R CA 1.821 57.855 56.100 -0.110 0.000 0.948 41 R CB -0.334 29.880 30.300 -0.143 0.000 0.845 41 R HN 0.393 nan 8.270 nan 0.000 0.430 42 K N 0.233 120.571 120.400 -0.103 0.000 2.026 42 K HA -0.150 4.174 4.320 0.006 0.000 0.208 42 K C 1.399 177.942 176.600 -0.094 0.000 1.048 42 K CA 2.203 58.429 56.287 -0.101 0.000 0.929 42 K CB -0.104 32.322 32.500 -0.123 0.000 0.713 42 K HN 0.326 nan 8.250 nan 0.000 0.439 43 N N -1.613 117.040 118.700 -0.079 0.000 2.376 43 N HA -0.044 4.700 4.740 0.006 0.000 0.177 43 N C 0.785 176.117 175.510 -0.297 0.000 1.024 43 N CA 0.927 53.888 53.050 -0.149 0.000 0.893 43 N CB 0.203 38.657 38.487 -0.056 0.000 0.980 43 N HN 0.210 nan 8.380 nan 0.000 0.439 44 Y N -0.844 119.471 120.300 0.025 0.000 2.640 44 Y HA 0.364 4.917 4.550 0.005 0.000 0.274 44 Y C 1.587 177.493 175.900 0.011 0.000 1.164 44 Y CA -0.390 57.733 58.100 0.039 0.000 1.189 44 Y CB 0.486 38.993 38.460 0.079 0.000 1.333 44 Y HN -0.096 nan 8.280 nan 0.000 0.494 45 I N 0.142 120.794 120.570 0.137 0.000 2.206 45 I HA -0.188 3.985 4.170 0.006 0.000 0.239 45 I C 1.300 177.368 176.117 -0.082 0.000 1.078 45 I CA 1.408 62.740 61.300 0.055 0.000 1.367 45 I CB -0.195 37.804 38.000 -0.002 0.000 1.078 45 I HN 0.110 nan 8.210 nan 0.000 0.413 46 D N 1.218 121.538 120.400 -0.133 0.000 2.264 46 D HA -0.119 4.525 4.640 0.006 0.000 0.208 46 D C 1.237 177.276 176.300 -0.436 0.000 0.966 46 D CA 0.865 54.712 54.000 -0.255 0.000 0.864 46 D CB -0.440 40.276 40.800 -0.140 0.000 0.933 46 D HN 0.462 nan 8.370 nan 0.000 0.499 47 N N 0.030 118.575 118.700 -0.259 0.000 2.276 47 N HA -0.102 4.642 4.740 0.006 0.000 0.212 47 N C -0.265 175.212 175.510 -0.055 0.000 1.127 47 N CA -0.108 52.846 53.050 -0.160 0.000 0.834 47 N CB -0.641 37.801 38.487 -0.074 0.000 1.014 47 N HN 0.080 nan 8.380 nan 0.000 0.491 48 H N -0.536 118.575 119.070 0.069 0.000 2.776 48 H HA -0.135 4.425 4.556 0.008 0.000 0.300 48 H C 0.417 175.804 175.328 0.100 0.000 1.161 48 H CA 0.969 57.068 56.048 0.085 0.000 1.147 48 H CB -1.389 28.412 29.762 0.065 0.000 1.366 48 H HN 0.515 nan 8.280 nan 0.000 0.397 49 K N 0.245 120.757 120.400 0.186 0.000 2.243 49 K HA 0.118 4.442 4.320 0.006 0.000 0.201 49 K C 1.332 178.073 176.600 0.236 0.000 1.051 49 K CA 1.276 57.689 56.287 0.210 0.000 0.970 49 K CB 0.668 33.312 32.500 0.240 0.000 0.755 49 K HN 0.245 nan 8.250 nan 0.000 0.465 50 V N -1.720 118.336 119.914 0.236 0.000 3.160 50 V HA 0.426 4.550 4.120 0.006 0.000 0.310 50 V C -1.293 174.920 176.094 0.199 0.000 1.181 50 V CA -1.177 61.242 62.300 0.199 0.000 1.047 50 V CB 2.359 34.291 31.823 0.181 0.000 1.068 50 V HN -0.149 nan 8.190 nan 0.000 0.441 51 E N 1.647 121.952 120.200 0.174 0.000 2.156 51 E HA 0.380 4.734 4.350 0.006 0.000 0.279 51 E C -1.741 174.993 176.600 0.222 0.000 0.965 51 E CA -0.212 56.292 56.400 0.174 0.000 0.789 51 E CB 2.054 31.822 29.700 0.112 0.000 1.098 51 E HN 0.794 nan 8.360 nan 0.000 0.397 52 Y N 2.225 122.597 120.300 0.120 0.000 2.360 52 Y HA 0.315 4.871 4.550 0.009 0.000 0.337 52 Y C -0.604 175.380 175.900 0.139 0.000 1.039 52 Y CA -0.649 57.533 58.100 0.136 0.000 1.109 52 Y CB 1.304 39.860 38.460 0.160 0.000 1.201 52 Y HN 0.413 nan 8.280 nan 0.000 0.458 53 Q N 6.537 126.018 119.800 -0.533 0.000 2.305 53 Q HA 0.366 4.710 4.340 0.006 0.000 0.271 53 Q C -2.318 173.343 176.000 -0.565 0.000 1.046 53 Q CA -0.825 54.691 55.803 -0.479 0.000 0.798 53 Q CB 1.674 30.281 28.738 -0.217 0.000 1.286 53 Q HN 0.736 nan 8.270 nan 0.000 0.435 54 F N 4.399 124.023 119.950 -0.542 0.000 2.427 54 F HA 0.549 5.080 4.527 0.006 0.000 0.346 54 F C -1.427 174.260 175.800 -0.188 0.000 1.120 54 F CA -0.617 57.205 58.000 -0.296 0.000 1.033 54 F CB 1.304 40.273 39.000 -0.051 0.000 1.126 54 F HN 0.291 nan 8.300 nan 0.000 0.462 55 V N 6.355 125.830 119.914 -0.732 0.000 2.357 55 V HA 0.262 4.386 4.120 0.006 0.000 0.284 55 V C -0.339 175.342 176.094 -0.689 0.000 1.018 55 V CA -0.893 61.080 62.300 -0.544 0.000 0.841 55 V CB 1.153 32.638 31.823 -0.563 0.000 0.991 55 V HN 0.705 nan 8.190 nan 0.000 0.437 56 N N 4.101 122.541 118.700 -0.433 0.000 2.420 56 N HA 0.235 4.979 4.740 0.006 0.000 0.249 56 N C 0.596 176.088 175.510 -0.030 0.000 1.033 56 N CA -0.381 52.492 53.050 -0.295 0.000 0.944 56 N CB 1.579 40.054 38.487 -0.019 0.000 1.113 56 N HN 0.504 nan 8.380 nan 0.000 0.502 57 L N 3.664 124.924 121.223 0.062 0.000 2.353 57 L HA 0.034 4.378 4.340 0.006 0.000 0.220 57 L C 1.312 178.329 176.870 0.245 0.000 1.133 57 L CA 0.869 55.806 54.840 0.161 0.000 0.798 57 L CB -0.839 41.306 42.059 0.144 0.000 0.922 57 L HN 0.753 nan 8.230 nan 0.000 0.445 58 A N -0.208 122.747 122.820 0.225 0.000 2.415 58 A HA -0.256 4.067 4.320 0.006 0.000 0.292 58 A C 0.872 178.548 177.584 0.154 0.000 1.452 58 A CA 1.291 53.401 52.037 0.120 0.000 0.750 58 A CB -2.246 16.789 19.000 0.058 0.000 1.099 58 A HN 0.635 nan 8.150 nan 0.000 0.391 59 F N -2.811 117.147 119.950 0.014 0.000 2.746 59 F HA 0.546 5.076 4.527 0.006 0.000 0.320 59 F C 0.553 176.366 175.800 0.022 0.000 1.097 59 F CA -0.360 57.648 58.000 0.014 0.000 1.195 59 F CB 0.331 39.341 39.000 0.016 0.000 1.056 59 F HN 0.106 nan 8.300 nan 0.000 0.562 60 L N 2.121 122.961 121.223 -0.638 0.000 2.912 60 L HA 0.661 5.005 4.340 0.006 0.000 0.240 60 L C 0.396 177.144 176.870 -0.203 0.000 1.262 60 L CA 0.098 54.642 54.840 -0.493 0.000 1.058 60 L CB -0.084 41.616 42.059 -0.598 0.000 1.383 60 L HN 0.515 nan 8.230 nan 0.000 0.512 61 G N 0.329 109.053 108.800 -0.126 0.000 2.335 61 G HA2 -0.104 3.860 3.960 0.006 0.000 0.592 61 G HA3 -0.104 3.860 3.960 0.006 0.000 0.592 61 G C 0.192 175.046 174.900 -0.077 0.000 1.442 61 G CA -0.334 44.717 45.100 -0.081 0.000 0.976 61 G HN 0.236 nan 8.290 nan 0.000 0.652 62 K N -0.791 119.575 120.400 -0.056 0.000 2.360 62 K HA -0.059 4.264 4.320 0.006 0.000 0.201 62 K C 1.301 177.851 176.600 -0.082 0.000 1.046 62 K CA 1.973 58.228 56.287 -0.052 0.000 0.945 62 K CB 0.020 32.502 32.500 -0.029 0.000 0.750 62 K HN 0.504 nan 8.250 nan 0.000 0.464 63 D N 0.622 120.950 120.400 -0.119 0.000 2.348 63 D HA -0.009 4.635 4.640 0.006 0.000 0.211 63 D C 1.337 177.512 176.300 -0.210 0.000 0.998 63 D CA 0.174 54.072 54.000 -0.170 0.000 0.873 63 D CB 0.101 40.767 40.800 -0.224 0.000 0.925 63 D HN 0.079 nan 8.370 nan 0.000 0.524 64 S N 0.558 116.151 115.700 -0.179 0.000 2.359 64 S HA -0.129 4.345 4.470 0.006 0.000 0.224 64 S C 1.796 176.345 174.600 -0.084 0.000 1.035 64 S CA 0.599 58.713 58.200 -0.144 0.000 1.018 64 S CB -0.274 62.858 63.200 -0.115 0.000 0.876 64 S HN 0.223 nan 8.310 nan 0.000 0.448 65 I N 1.307 121.824 120.570 -0.088 0.000 2.394 65 I HA -0.087 4.087 4.170 0.006 0.000 0.251 65 I C 1.889 177.927 176.117 -0.130 0.000 1.136 65 I CA 0.943 62.183 61.300 -0.100 0.000 1.425 65 I CB -0.216 37.699 38.000 -0.141 0.000 1.079 65 I HN 0.071 nan 8.210 nan 0.000 0.425 66 V N 0.566 120.401 119.914 -0.131 0.000 2.358 66 V HA -0.151 3.973 4.120 0.006 0.000 0.246 66 V C 2.555 178.587 176.094 -0.103 0.000 1.047 66 V CA 1.832 64.079 62.300 -0.089 0.000 1.035 66 V CB -1.654 30.138 31.823 -0.052 0.000 0.658 66 V HN 0.553 nan 8.190 nan 0.000 0.452 67 G N -1.098 107.609 108.800 -0.155 0.000 2.422 67 G HA2 -0.283 3.680 3.960 0.006 0.000 0.218 67 G HA3 -0.283 3.680 3.960 0.006 0.000 0.218 67 G C 1.922 176.807 174.900 -0.025 0.000 1.146 67 G CA 1.255 46.236 45.100 -0.198 0.000 0.769 67 G HN 0.482 nan 8.290 nan 0.000 0.547 68 S N -0.009 115.747 115.700 0.094 0.000 2.368 68 S HA -0.058 4.416 4.470 0.006 0.000 0.224 68 S C 2.507 177.233 174.600 0.211 0.000 1.029 68 S CA 1.215 59.558 58.200 0.239 0.000 0.988 68 S CB -0.176 63.147 63.200 0.205 0.000 0.838 68 S HN 0.448 nan 8.310 nan 0.000 0.462 69 R N 0.803 121.345 120.500 0.069 0.000 2.070 69 R HA -0.010 4.334 4.340 0.006 0.000 0.233 69 R C 2.688 179.020 176.300 0.053 0.000 1.137 69 R CA 1.421 57.573 56.100 0.087 0.000 0.945 69 R CB -0.695 29.638 30.300 0.054 0.000 0.845 69 R HN 0.469 nan 8.270 nan 0.000 0.430 70 A N 0.456 123.139 122.820 -0.228 0.000 1.908 70 A HA -0.240 4.084 4.320 0.006 0.000 0.218 70 A C 2.211 179.618 177.584 -0.294 0.000 1.181 70 A CA 2.060 53.764 52.037 -0.555 0.000 0.627 70 A CB -0.781 17.652 19.000 -0.944 0.000 0.818 70 A HN 0.360 nan 8.150 nan 0.000 0.445 71 S N -1.386 114.271 115.700 -0.071 0.000 2.368 71 S HA -0.217 4.257 4.470 0.006 0.000 0.225 71 S C 2.020 176.611 174.600 -0.014 0.000 1.030 71 S CA 1.449 59.699 58.200 0.083 0.000 0.999 71 S CB -0.620 62.835 63.200 0.426 0.000 0.844 71 S HN 0.711 nan 8.310 nan 0.000 0.459 72 H N 0.600 119.695 119.070 0.042 0.000 2.423 72 H HA 0.130 4.691 4.556 0.007 0.000 0.297 72 H C 2.418 177.669 175.328 -0.129 0.000 1.075 72 H CA 1.207 57.220 56.048 -0.057 0.000 1.342 72 H CB -0.491 29.253 29.762 -0.031 0.000 1.395 72 H HN 0.557 nan 8.280 nan 0.000 0.530 73 A N 0.508 123.344 122.820 0.027 0.000 1.930 73 A HA -0.074 4.250 4.320 0.006 0.000 0.217 73 A C 2.761 180.329 177.584 -0.027 0.000 1.175 73 A CA 1.132 53.187 52.037 0.031 0.000 0.627 73 A CB -0.670 18.450 19.000 0.200 0.000 0.815 73 A HN 0.193 nan 8.150 nan 0.000 0.443 74 V N -0.215 119.611 119.914 -0.147 0.000 2.427 74 V HA -0.205 3.918 4.120 0.006 0.000 0.248 74 V C 2.486 178.532 176.094 -0.080 0.000 1.051 74 V CA 1.880 64.077 62.300 -0.171 0.000 1.048 74 V CB -0.647 30.859 31.823 -0.529 0.000 0.666 74 V HN 0.622 nan 8.190 nan 0.000 0.456 75 L N 0.690 121.795 121.223 -0.196 0.000 2.027 75 L HA -0.169 4.175 4.340 0.006 0.000 0.206 75 L C 2.379 179.089 176.870 -0.268 0.000 1.074 75 L CA 2.516 57.103 54.840 -0.421 0.000 0.745 75 L CB -0.592 40.918 42.059 -0.915 0.000 0.898 75 L HN 0.491 nan 8.230 nan 0.000 0.433 76 M N -3.076 116.348 119.600 -0.293 0.000 2.254 76 M HA -0.088 4.396 4.480 0.006 0.000 0.265 76 M C 1.436 177.533 176.300 -0.338 0.000 1.066 76 M CA 1.664 56.743 55.300 -0.368 0.000 1.123 76 M CB -0.637 31.635 32.600 -0.547 0.000 1.388 76 M HN 0.149 nan 8.290 nan 0.000 0.425 77 Y N 0.791 121.080 120.300 -0.019 0.000 2.481 77 Y HA 0.543 5.096 4.550 0.006 0.000 0.258 77 Y C 1.186 177.089 175.900 0.005 0.000 1.103 77 Y CA -0.213 57.886 58.100 -0.003 0.000 1.287 77 Y CB 0.433 38.895 38.460 0.003 0.000 1.108 77 Y HN 0.351 nan 8.280 nan 0.000 0.529 78 A N 0.525 123.421 122.820 0.127 0.000 3.453 78 A HA 0.352 4.676 4.320 0.006 0.000 0.262 78 A C -1.924 175.722 177.584 0.104 0.000 1.026 78 A CA -0.848 51.252 52.037 0.106 0.000 0.938 78 A CB 0.089 19.147 19.000 0.097 0.000 1.246 78 A HN -0.039 nan 8.150 nan 0.000 0.546 79 P HA -0.240 nan 4.420 nan 0.000 0.216 79 P C 0.966 178.373 177.300 0.178 0.000 1.150 79 P CA 1.386 64.547 63.100 0.101 0.000 0.843 79 P CB 0.176 31.910 31.700 0.057 0.000 0.787 80 K N -0.489 119.998 120.400 0.145 0.000 2.504 80 K HA 0.065 4.389 4.320 0.006 0.000 0.195 80 K C 1.670 178.354 176.600 0.140 0.000 1.036 80 K CA 0.690 57.062 56.287 0.141 0.000 0.984 80 K CB -0.112 32.456 32.500 0.113 0.000 0.788 80 K HN 0.110 nan 8.250 nan 0.000 0.488 81 S N -0.105 115.691 115.700 0.160 0.000 2.523 81 S HA 0.064 4.538 4.470 0.006 0.000 0.217 81 S C 0.981 175.707 174.600 0.210 0.000 0.996 81 S CA -0.491 57.799 58.200 0.151 0.000 0.921 81 S CB -0.016 63.259 63.200 0.125 0.000 0.829 81 S HN 0.249 nan 8.310 nan 0.000 0.495 82 F N 3.220 123.223 119.950 0.088 0.000 2.095 82 F HA -0.084 4.447 4.527 0.007 0.000 0.298 82 F C 1.586 177.489 175.800 0.172 0.000 1.104 82 F CA 1.465 59.536 58.000 0.119 0.000 1.232 82 F CB -0.489 38.571 39.000 0.100 0.000 0.987 82 F HN 0.125 nan 8.300 nan 0.000 0.475 83 L N -0.335 120.863 121.223 -0.041 0.000 2.201 83 L HA -0.197 4.146 4.340 0.006 0.000 0.212 83 L C 2.069 178.868 176.870 -0.118 0.000 1.105 83 L CA 1.190 55.927 54.840 -0.172 0.000 0.775 83 L CB -0.791 41.224 42.059 -0.073 0.000 0.913 83 L HN 0.101 nan 8.230 nan 0.000 0.440 84 D N -0.257 120.128 120.400 -0.025 0.000 2.123 84 D HA -0.185 4.459 4.640 0.006 0.000 0.200 84 D C 1.906 178.199 176.300 -0.012 0.000 0.976 84 D CA 1.046 55.039 54.000 -0.010 0.000 0.831 84 D CB -0.128 40.689 40.800 0.028 0.000 0.974 84 D HN 0.181 nan 8.370 nan 0.000 0.469 85 F N 1.954 121.830 119.950 -0.124 0.000 2.069 85 F HA -0.204 4.327 4.527 0.006 0.000 0.298 85 F C 2.428 178.111 175.800 -0.196 0.000 1.113 85 F CA 1.580 59.502 58.000 -0.130 0.000 1.214 85 F CB -0.201 38.739 39.000 -0.099 0.000 0.978 85 F HN -0.113 nan 8.300 nan 0.000 0.474 86 Q N 0.274 119.938 119.800 -0.227 0.000 2.030 86 Q HA -0.305 4.039 4.340 0.006 0.000 0.204 86 Q C 2.376 178.336 176.000 -0.068 0.000 0.986 86 Q CA 2.266 57.929 55.803 -0.233 0.000 0.843 86 Q CB -0.455 28.118 28.738 -0.275 0.000 0.904 86 Q HN 0.481 nan 8.270 nan 0.000 0.420 87 K N 0.802 121.176 120.400 -0.043 0.000 2.032 87 K HA -0.228 4.096 4.320 0.006 0.000 0.209 87 K C 1.949 178.551 176.600 0.004 0.000 1.048 87 K CA 1.675 57.978 56.287 0.026 0.000 0.927 87 K CB -0.006 32.474 32.500 -0.032 0.000 0.712 87 K HN 0.197 nan 8.250 nan 0.000 0.441 88 Q N 0.208 119.954 119.800 -0.090 0.000 2.167 88 Q HA -0.124 4.220 4.340 0.006 0.000 0.202 88 Q C 2.107 178.084 176.000 -0.038 0.000 0.970 88 Q CA 1.023 56.771 55.803 -0.091 0.000 0.855 88 Q CB -0.015 28.627 28.738 -0.161 0.000 0.911 88 Q HN 0.253 nan 8.270 nan 0.000 0.438 89 L N -0.470 120.604 121.223 -0.249 0.000 2.072 89 L HA -0.066 4.278 4.340 0.006 0.000 0.205 89 L C 1.745 178.536 176.870 -0.131 0.000 1.079 89 L CA 1.579 56.188 54.840 -0.385 0.000 0.752 89 L CB -0.411 41.031 42.059 -1.029 0.000 0.906 89 L HN 0.133 nan 8.230 nan 0.000 0.436 90 F N -0.395 119.541 119.950 -0.023 0.000 2.171 90 F HA -0.237 4.294 4.527 0.008 0.000 0.300 90 F C 2.434 178.233 175.800 -0.002 0.000 1.090 90 F CA 1.044 59.091 58.000 0.078 0.000 1.293 90 F CB -0.434 38.610 39.000 0.072 0.000 1.013 90 F HN 0.208 nan 8.300 nan 0.000 0.486 91 A N -0.314 122.599 122.820 0.154 0.000 2.019 91 A HA -0.026 4.297 4.320 0.006 0.000 0.219 91 A C 2.082 179.653 177.584 -0.021 0.000 1.164 91 A CA 1.456 53.524 52.037 0.051 0.000 0.644 91 A CB -0.923 18.089 19.000 0.021 0.000 0.805 91 A HN 0.279 nan 8.150 nan 0.000 0.449 92 A N -0.943 121.858 122.820 -0.032 0.000 2.307 92 A HA 0.230 4.554 4.320 0.006 0.000 0.218 92 A C 0.986 178.233 177.584 -0.562 0.000 1.228 92 A CA 0.064 52.017 52.037 -0.141 0.000 0.857 92 A CB -0.408 18.623 19.000 0.052 0.000 0.897 92 A HN 0.627 nan 8.150 nan 0.000 0.495 93 Q N 0.743 120.203 119.800 -0.566 0.000 2.286 93 Q HA 0.073 4.417 4.340 0.006 0.000 0.290 93 Q C -0.174 175.237 176.000 -0.982 0.000 1.049 93 Q CA 0.497 55.681 55.803 -1.032 0.000 0.923 93 Q CB 0.382 28.995 28.738 -0.208 0.000 1.183 93 Q HN 0.509 nan 8.270 nan 0.000 0.383 94 Q N 1.956 120.834 119.800 -1.537 0.000 2.823 94 Q HA 0.224 4.568 4.340 0.006 0.000 0.230 94 Q C -0.868 174.867 176.000 -0.440 0.000 1.026 94 Q CA -0.682 54.627 55.803 -0.823 0.000 0.940 94 Q CB 0.415 28.711 28.738 -0.736 0.000 1.382 94 Q HN 0.759 nan 8.270 nan 0.000 0.502 95 D N 1.762 122.045 120.400 -0.195 0.000 2.493 95 D HA -0.087 4.557 4.640 0.006 0.000 0.240 95 D C 0.797 177.140 176.300 0.072 0.000 1.142 95 D CA 0.351 54.325 54.000 -0.044 0.000 0.872 95 D CB 0.795 41.587 40.800 -0.014 0.000 1.173 95 D HN 0.541 nan 8.370 nan 0.000 0.467 96 E N 2.392 122.647 120.200 0.092 0.000 2.472 96 E HA -0.183 4.171 4.350 0.006 0.000 0.200 96 E C 0.483 177.144 176.600 0.102 0.000 1.046 96 E CA 0.845 57.332 56.400 0.146 0.000 0.871 96 E CB -0.238 29.503 29.700 0.070 0.000 0.806 96 E HN 0.446 nan 8.360 nan 0.000 0.533 97 N N 0.078 118.827 118.700 0.081 0.000 2.353 97 N HA 0.041 4.784 4.740 0.006 0.000 0.185 97 N C -0.352 175.204 175.510 0.076 0.000 1.098 97 N CA -0.040 53.044 53.050 0.057 0.000 0.872 97 N CB 0.380 38.889 38.487 0.037 0.000 0.970 97 N HN 0.021 nan 8.380 nan 0.000 0.467 98 K N 1.148 121.628 120.400 0.134 0.000 2.143 98 K HA 0.195 4.519 4.320 0.006 0.000 0.272 98 K C -0.459 176.255 176.600 0.190 0.000 1.001 98 K CA -0.209 56.171 56.287 0.156 0.000 0.915 98 K CB 1.244 33.853 32.500 0.182 0.000 1.047 98 K HN 0.086 nan 8.250 nan 0.000 0.458 99 E N 3.530 123.787 120.200 0.095 0.000 2.122 99 E HA -0.004 4.349 4.350 0.006 0.000 0.288 99 E C 0.459 177.068 176.600 0.014 0.000 1.260 99 E CA -0.253 56.145 56.400 -0.003 0.000 1.344 99 E CB 0.035 29.723 29.700 -0.021 0.000 1.337 99 E HN 0.679 nan 8.360 nan 0.000 0.484 100 W N 1.453 122.730 121.300 -0.038 0.000 2.678 100 W HA 0.004 4.668 4.660 0.006 0.000 0.256 100 W C -0.037 176.439 176.519 -0.072 0.000 1.280 100 W CA -0.107 57.209 57.345 -0.048 0.000 1.345 100 W CB -0.242 29.188 29.460 -0.051 0.000 1.118 100 W HN 0.132 nan 8.180 nan 0.000 0.629 101 L N 3.989 124.801 121.223 -0.685 0.000 2.437 101 L HA 0.107 4.451 4.340 0.006 0.000 0.243 101 L C 1.051 177.755 176.870 -0.278 0.000 1.346 101 L CA 0.101 54.551 54.840 -0.651 0.000 1.233 101 L CB -0.727 40.817 42.059 -0.858 0.000 1.436 101 L HN -0.134 nan 8.230 nan 0.000 0.416 102 T N -3.903 110.574 114.554 -0.128 0.000 2.874 102 T HA 0.230 4.584 4.350 0.006 0.000 0.281 102 T C 1.120 175.829 174.700 0.014 0.000 0.994 102 T CA -0.792 61.288 62.100 -0.032 0.000 1.015 102 T CB 1.584 70.461 68.868 0.014 0.000 1.028 102 T HN 0.282 nan 8.240 nan 0.000 0.523 103 K N 0.078 120.524 120.400 0.076 0.000 2.148 103 K HA -0.100 4.223 4.320 0.006 0.000 0.204 103 K C 2.247 178.930 176.600 0.138 0.000 1.050 103 K CA 1.226 57.613 56.287 0.168 0.000 0.942 103 K CB -0.064 32.518 32.500 0.136 0.000 0.724 103 K HN 0.795 nan 8.250 nan 0.000 0.446 104 E N 1.328 121.581 120.200 0.088 0.000 2.072 104 E HA -0.184 4.170 4.350 0.006 0.000 0.191 104 E C 2.058 178.715 176.600 0.094 0.000 0.985 104 E CA 0.727 57.178 56.400 0.084 0.000 0.801 104 E CB 0.053 29.793 29.700 0.066 0.000 0.750 104 E HN 0.246 nan 8.360 nan 0.000 0.452 105 L N 0.542 121.810 121.223 0.075 0.000 2.072 105 L HA -0.116 4.227 4.340 0.006 0.000 0.205 105 L C 2.369 179.277 176.870 0.063 0.000 1.079 105 L CA 0.857 55.746 54.840 0.081 0.000 0.752 105 L CB -0.099 41.987 42.059 0.045 0.000 0.906 105 L HN 0.187 nan 8.230 nan 0.000 0.436 106 L N -0.253 120.970 121.223 -0.001 0.000 2.046 106 L HA -0.234 4.110 4.340 0.006 0.000 0.208 106 L C 2.227 179.179 176.870 0.137 0.000 1.077 106 L CA 1.280 56.116 54.840 -0.007 0.000 0.747 106 L CB -0.780 41.210 42.059 -0.115 0.000 0.896 106 L HN 0.297 nan 8.230 nan 0.000 0.432 107 D N -0.015 120.491 120.400 0.177 0.000 2.117 107 D HA -0.206 4.438 4.640 0.006 0.000 0.197 107 D C 2.107 178.500 176.300 0.155 0.000 0.987 107 D CA 1.100 55.212 54.000 0.187 0.000 0.829 107 D CB -0.078 40.821 40.800 0.165 0.000 0.961 107 D HN 0.197 nan 8.370 nan 0.000 0.460 108 K N -0.059 120.432 120.400 0.153 0.000 2.063 108 K HA -0.167 4.157 4.320 0.006 0.000 0.208 108 K C 2.017 178.689 176.600 0.119 0.000 1.048 108 K CA 1.164 57.527 56.287 0.126 0.000 0.928 108 K CB -0.024 32.562 32.500 0.142 0.000 0.713 108 K HN 0.354 nan 8.250 nan 0.000 0.442 109 H N -0.104 118.986 119.070 0.033 0.000 2.389 109 H HA -0.054 4.506 4.556 0.006 0.000 0.299 109 H C 2.254 177.674 175.328 0.152 0.000 1.081 109 H CA 1.476 57.541 56.048 0.028 0.000 1.345 109 H CB 0.094 29.806 29.762 -0.082 0.000 1.393 109 H HN 0.204 nan 8.280 nan 0.000 0.520 110 I N 1.030 121.789 120.570 0.315 0.000 2.226 110 I HA -0.259 3.915 4.170 0.006 0.000 0.245 110 I C 2.173 178.338 176.117 0.080 0.000 1.100 110 I CA 1.335 62.752 61.300 0.195 0.000 1.374 110 I CB -0.117 37.952 38.000 0.115 0.000 1.057 110 I HN 0.149 nan 8.210 nan 0.000 0.413 111 K N 0.360 120.790 120.400 0.050 0.000 2.283 111 K HA -0.154 4.170 4.320 0.006 0.000 0.202 111 K C 1.996 178.495 176.600 -0.169 0.000 1.048 111 K CA 0.847 57.127 56.287 -0.011 0.000 0.948 111 K CB -0.108 32.404 32.500 0.020 0.000 0.742 111 K HN 0.403 nan 8.250 nan 0.000 0.458 112 Q N 0.552 120.226 119.800 -0.210 0.000 2.364 112 Q HA -0.024 4.320 4.340 0.006 0.000 0.207 112 Q C 1.635 177.328 176.000 -0.512 0.000 0.970 112 Q CA 0.638 56.178 55.803 -0.439 0.000 0.888 112 Q CB 0.043 28.600 28.738 -0.302 0.000 0.951 112 Q HN 0.335 nan 8.270 nan 0.000 0.469 113 L N -0.237 120.857 121.223 -0.214 0.000 2.465 113 L HA -0.065 4.278 4.340 0.006 0.000 0.224 113 L C -0.122 176.735 176.870 -0.022 0.000 1.145 113 L CA 0.073 54.871 54.840 -0.069 0.000 0.834 113 L CB -0.429 41.658 42.059 0.046 0.000 0.944 113 L HN 0.371 nan 8.230 nan 0.000 0.451 114 H N -0.144 118.951 119.070 0.040 0.000 2.604 114 H HA -0.135 4.424 4.556 0.006 0.000 0.321 114 H C 0.226 175.574 175.328 0.033 0.000 1.132 114 H CA 0.423 56.489 56.048 0.030 0.000 1.129 114 H CB -1.955 27.820 29.762 0.021 0.000 1.526 114 H HN 0.285 nan 8.280 nan 0.000 0.415 115 L N 0.412 121.702 121.223 0.112 0.000 2.479 115 L HA 0.150 4.493 4.340 0.006 0.000 0.249 115 L C 1.237 178.151 176.870 0.073 0.000 1.178 115 L CA -0.457 54.433 54.840 0.084 0.000 0.811 115 L CB 0.473 42.570 42.059 0.062 0.000 1.187 115 L HN 0.283 nan 8.230 nan 0.000 0.480 116 D N -0.776 119.656 120.400 0.054 0.000 2.414 116 D HA 0.010 4.654 4.640 0.006 0.000 0.242 116 D C 0.767 177.086 176.300 0.032 0.000 1.129 116 D CA -0.536 53.488 54.000 0.040 0.000 0.885 116 D CB 0.966 41.783 40.800 0.029 0.000 1.198 116 D HN 0.364 nan 8.370 nan 0.000 0.437 117 K N 1.218 121.636 120.400 0.029 0.000 2.097 117 K HA -0.274 4.050 4.320 0.006 0.000 0.214 117 K C 1.533 178.138 176.600 0.008 0.000 1.052 117 K CA 1.789 58.090 56.287 0.023 0.000 0.932 117 K CB -0.100 32.411 32.500 0.019 0.000 0.716 117 K HN 0.538 nan 8.250 nan 0.000 0.455 118 E N -0.673 119.525 120.200 -0.003 0.000 2.152 118 E HA -0.091 4.262 4.350 0.006 0.000 0.192 118 E C 2.040 178.613 176.600 -0.045 0.000 0.983 118 E CA 1.460 57.846 56.400 -0.023 0.000 0.818 118 E CB -0.274 29.411 29.700 -0.025 0.000 0.758 118 E HN 0.417 nan 8.360 nan 0.000 0.467 119 T N 1.189 115.724 114.554 -0.031 0.000 2.812 119 T HA -0.132 4.222 4.350 0.006 0.000 0.264 119 T C 1.831 176.512 174.700 -0.032 0.000 1.042 119 T CA 1.280 63.351 62.100 -0.048 0.000 1.140 119 T CB -0.082 68.787 68.868 0.001 0.000 0.870 119 T HN 0.277 nan 8.240 nan 0.000 0.445 120 E N 1.292 121.495 120.200 0.004 0.000 2.049 120 E HA -0.250 4.104 4.350 0.006 0.000 0.198 120 E C 2.007 178.619 176.600 0.020 0.000 1.007 120 E CA 1.448 57.862 56.400 0.024 0.000 0.809 120 E CB -0.076 29.646 29.700 0.036 0.000 0.749 120 E HN 0.303 nan 8.360 nan 0.000 0.450 121 N N 0.707 119.407 118.700 0.001 0.000 2.166 121 N HA -0.181 4.563 4.740 0.006 0.000 0.186 121 N C 1.664 177.155 175.510 -0.031 0.000 1.019 121 N CA 1.171 54.218 53.050 -0.005 0.000 0.856 121 N CB -0.342 38.136 38.487 -0.015 0.000 0.993 121 N HN 0.222 nan 8.380 nan 0.000 0.426 122 K N 0.916 121.261 120.400 -0.091 0.000 2.057 122 K HA -0.013 4.311 4.320 0.006 0.000 0.207 122 K C 2.007 178.522 176.600 -0.142 0.000 1.049 122 K CA 0.851 57.020 56.287 -0.198 0.000 0.931 122 K CB -0.095 32.175 32.500 -0.383 0.000 0.714 122 K HN 0.064 nan 8.250 nan 0.000 0.440 123 I N 0.896 121.444 120.570 -0.036 0.000 2.179 123 I HA -0.284 3.889 4.170 0.006 0.000 0.242 123 I C 2.262 178.529 176.117 0.251 0.000 1.088 123 I CA 1.200 62.600 61.300 0.166 0.000 1.357 123 I CB -0.181 37.901 38.000 0.137 0.000 1.051 123 I HN 0.187 nan 8.210 nan 0.000 0.409 124 I N 0.545 121.234 120.570 0.198 0.000 2.208 124 I HA -0.306 3.868 4.170 0.006 0.000 0.245 124 I C 2.636 178.780 176.117 0.044 0.000 1.097 124 I CA 1.276 62.722 61.300 0.243 0.000 1.363 124 I CB -0.402 37.687 38.000 0.148 0.000 1.051 124 I HN 0.223 nan 8.210 nan 0.000 0.413 125 K N 0.710 121.123 120.400 0.022 0.000 2.167 125 K HA -0.205 4.119 4.320 0.006 0.000 0.203 125 K C 1.685 178.294 176.600 0.015 0.000 1.052 125 K CA 1.380 57.652 56.287 -0.025 0.000 0.956 125 K CB -0.274 32.212 32.500 -0.023 0.000 0.735 125 K HN 0.304 nan 8.250 nan 0.000 0.451 126 D N 0.195 120.661 120.400 0.111 0.000 2.097 126 D HA -0.199 4.445 4.640 0.006 0.000 0.195 126 D C 1.905 178.360 176.300 0.259 0.000 0.989 126 D CA 1.217 55.342 54.000 0.208 0.000 0.827 126 D CB -0.101 40.924 40.800 0.375 0.000 0.966 126 D HN 0.348 nan 8.370 nan 0.000 0.456 127 Y N 0.752 121.157 120.300 0.175 0.000 2.497 127 Y HA 0.059 4.614 4.550 0.007 0.000 0.292 127 Y C 1.660 177.691 175.900 0.219 0.000 1.137 127 Y CA 0.872 59.074 58.100 0.169 0.000 1.285 127 Y CB -0.140 38.376 38.460 0.092 0.000 0.991 127 Y HN -0.174 nan 8.280 nan 0.000 0.556 128 K N 0.173 120.422 120.400 -0.251 0.000 2.367 128 K HA 0.167 4.491 4.320 0.006 0.000 0.194 128 K C -0.099 176.565 176.600 0.108 0.000 1.027 128 K CA 0.293 56.475 56.287 -0.174 0.000 1.075 128 K CB 0.418 32.693 32.500 -0.375 0.000 0.845 128 K HN 0.094 nan 8.250 nan 0.000 0.529 129 T N 2.435 117.070 114.554 0.134 0.000 2.733 129 T HA 0.112 4.466 4.350 0.006 0.000 0.294 129 T C -0.301 174.316 174.700 -0.138 0.000 0.956 129 T CA -0.554 61.554 62.100 0.013 0.000 0.987 129 T CB 1.087 69.955 68.868 0.001 0.000 0.920 129 T HN 0.016 nan 8.240 nan 0.000 0.470 130 K N 3.462 123.480 120.400 -0.638 0.000 2.511 130 K HA -0.045 4.279 4.320 0.006 0.000 0.280 130 K C 0.338 176.368 176.600 -0.949 0.000 1.008 130 K CA 0.535 55.888 56.287 -1.557 0.000 1.050 130 K CB -0.050 31.795 32.500 -1.091 0.000 0.889 130 K HN 0.583 nan 8.250 nan 0.000 0.484 131 D N 1.469 121.155 120.400 -1.189 0.000 3.041 131 D HA -0.180 4.464 4.640 0.006 0.000 0.220 131 D C -0.595 175.646 176.300 -0.097 0.000 1.157 131 D CA 1.447 55.199 54.000 -0.414 0.000 0.876 131 D CB -1.493 39.120 40.800 -0.313 0.000 1.107 131 D HN 0.703 nan 8.370 nan 0.000 0.422 132 S N -0.731 114.993 115.700 0.039 0.000 2.634 132 S HA 0.315 4.789 4.470 0.006 0.000 0.261 132 S C 1.418 176.109 174.600 0.153 0.000 1.271 132 S CA -0.495 57.772 58.200 0.113 0.000 0.985 132 S CB 1.939 65.246 63.200 0.179 0.000 0.968 132 S HN 0.097 nan 8.310 nan 0.000 0.568 133 K N 0.669 121.136 120.400 0.111 0.000 2.103 133 K HA -0.112 4.212 4.320 0.006 0.000 0.207 133 K C 2.515 179.149 176.600 0.057 0.000 1.048 133 K CA 1.617 57.939 56.287 0.059 0.000 0.930 133 K CB -0.436 32.072 32.500 0.013 0.000 0.716 133 K HN 0.792 nan 8.250 nan 0.000 0.444 134 S N 0.245 116.016 115.700 0.118 0.000 2.414 134 S HA -0.133 4.340 4.470 0.006 0.000 0.227 134 S C 1.741 176.431 174.600 0.150 0.000 1.022 134 S CA 0.064 58.339 58.200 0.124 0.000 0.958 134 S CB -0.430 62.888 63.200 0.196 0.000 0.797 134 S HN 0.463 nan 8.310 nan 0.000 0.493 135 W N 2.770 124.090 121.300 0.034 0.000 2.379 135 W HA 0.037 4.701 4.660 0.007 0.000 0.307 135 W C 1.806 178.312 176.519 -0.021 0.000 1.200 135 W CA 1.349 58.711 57.345 0.027 0.000 1.297 135 W CB -0.353 29.122 29.460 0.026 0.000 1.140 135 W HN 0.350 nan 8.180 nan 0.000 0.507 136 K N 0.112 120.676 120.400 0.274 0.000 2.097 136 K HA -0.119 4.205 4.320 0.006 0.000 0.206 136 K C 2.269 178.845 176.600 -0.040 0.000 1.049 136 K CA 1.488 57.851 56.287 0.126 0.000 0.933 136 K CB -0.494 32.053 32.500 0.080 0.000 0.717 136 K HN 0.046 nan 8.250 nan 0.000 0.442 137 A N 1.630 124.363 122.820 -0.147 0.000 1.933 137 A HA -0.119 4.204 4.320 0.006 0.000 0.218 137 A C 2.382 179.653 177.584 -0.522 0.000 1.175 137 A CA 1.800 53.594 52.037 -0.406 0.000 0.628 137 A CB -0.637 18.001 19.000 -0.603 0.000 0.814 137 A HN 0.328 nan 8.150 nan 0.000 0.444 138 A N -0.373 122.239 122.820 -0.347 0.000 1.902 138 A HA -0.155 4.169 4.320 0.006 0.000 0.217 138 A C 1.960 179.472 177.584 -0.121 0.000 1.181 138 A CA 1.729 53.662 52.037 -0.174 0.000 0.623 138 A CB -0.400 18.526 19.000 -0.124 0.000 0.818 138 A HN 0.457 nan 8.150 nan 0.000 0.443 139 E N -0.195 119.942 120.200 -0.105 0.000 2.072 139 E HA -0.163 4.190 4.350 0.006 0.000 0.191 139 E C 1.957 178.529 176.600 -0.046 0.000 0.985 139 E CA 1.220 57.590 56.400 -0.049 0.000 0.801 139 E CB -0.338 29.371 29.700 0.015 0.000 0.750 139 E HN 0.714 nan 8.360 nan 0.000 0.452 140 K N 0.868 121.225 120.400 -0.071 0.000 2.103 140 K HA -0.181 4.143 4.320 0.006 0.000 0.207 140 K C 1.532 178.094 176.600 -0.064 0.000 1.048 140 K CA 1.412 57.658 56.287 -0.069 0.000 0.930 140 K CB 0.058 32.504 32.500 -0.091 0.000 0.716 140 K HN -0.087 nan 8.250 nan 0.000 0.444 141 D N 0.845 121.199 120.400 -0.077 0.000 2.133 141 D HA -0.157 4.487 4.640 0.006 0.000 0.195 141 D C 1.665 177.956 176.300 -0.014 0.000 0.997 141 D CA 1.267 55.244 54.000 -0.039 0.000 0.840 141 D CB 0.074 40.876 40.800 0.004 0.000 0.947 141 D HN 0.265 nan 8.370 nan 0.000 0.452 142 K N 0.297 120.690 120.400 -0.011 0.000 2.148 142 K HA -0.114 4.209 4.320 0.006 0.000 0.204 142 K C 2.042 178.631 176.600 -0.020 0.000 1.050 142 K CA 0.655 56.941 56.287 -0.002 0.000 0.942 142 K CB 0.031 32.534 32.500 0.004 0.000 0.724 142 K HN 0.096 nan 8.250 nan 0.000 0.446 143 K N 1.474 121.857 120.400 -0.028 0.000 2.116 143 K HA -0.042 4.282 4.320 0.006 0.000 0.203 143 K C 2.037 178.607 176.600 -0.051 0.000 1.052 143 K CA 0.670 56.932 56.287 -0.042 0.000 0.952 143 K CB 0.056 32.534 32.500 -0.038 0.000 0.729 143 K HN 0.026 nan 8.250 nan 0.000 0.446 144 I N 1.240 121.793 120.570 -0.030 0.000 2.179 144 I HA -0.255 3.919 4.170 0.006 0.000 0.242 144 I C 2.473 178.602 176.117 0.020 0.000 1.088 144 I CA 1.270 62.563 61.300 -0.011 0.000 1.357 144 I CB -0.326 37.674 38.000 -0.000 0.000 1.051 144 I HN 0.216 nan 8.210 nan 0.000 0.409 145 A N 0.272 123.133 122.820 0.067 0.000 1.933 145 A HA -0.247 4.077 4.320 0.006 0.000 0.218 145 A C 2.386 179.885 177.584 -0.141 0.000 1.175 145 A CA 1.669 53.717 52.037 0.019 0.000 0.628 145 A CB -0.468 18.557 19.000 0.042 0.000 0.814 145 A HN 0.312 nan 8.150 nan 0.000 0.444 146 K N -0.471 119.854 120.400 -0.124 0.000 2.001 146 K HA -0.159 4.165 4.320 0.006 0.000 0.208 146 K C 1.286 177.702 176.600 -0.305 0.000 1.048 146 K CA 1.592 57.774 56.287 -0.175 0.000 0.932 146 K CB -0.240 32.189 32.500 -0.119 0.000 0.715 146 K HN 0.367 nan 8.250 nan 0.000 0.437 147 D N 0.453 120.697 120.400 -0.259 0.000 2.263 147 D HA -0.115 4.529 4.640 0.006 0.000 0.208 147 D C 0.995 177.025 176.300 -0.450 0.000 0.971 147 D CA 1.093 54.893 54.000 -0.333 0.000 0.867 147 D CB -0.323 40.374 40.800 -0.171 0.000 0.929 147 D HN 0.259 nan 8.370 nan 0.000 0.492 148 N N -0.667 117.839 118.700 -0.323 0.000 2.336 148 N HA 0.004 4.748 4.740 0.006 0.000 0.189 148 N C -0.636 174.754 175.510 -0.201 0.000 1.113 148 N CA -0.002 52.906 53.050 -0.236 0.000 0.858 148 N CB -0.104 38.265 38.487 -0.196 0.000 0.970 148 N HN 0.175 nan 8.380 nan 0.000 0.471 149 H N -0.853 118.117 119.070 -0.167 0.000 2.770 149 H HA -0.136 4.424 4.556 0.006 0.000 0.309 149 H C -0.759 174.448 175.328 -0.203 0.000 1.206 149 H CA 0.103 56.059 56.048 -0.155 0.000 1.147 149 H CB -1.475 28.216 29.762 -0.118 0.000 1.422 149 H HN 0.162 nan 8.280 nan 0.000 0.420 150 I N 1.189 121.617 120.570 -0.238 0.000 2.347 150 I HA 0.012 4.186 4.170 0.006 0.000 0.294 150 I C 1.521 177.514 176.117 -0.208 0.000 1.090 150 I CA 0.359 61.465 61.300 -0.323 0.000 1.314 150 I CB 0.948 38.535 38.000 -0.689 0.000 1.423 150 I HN 0.346 nan 8.210 nan 0.000 0.503 151 K N 3.362 123.684 120.400 -0.129 0.000 1.995 151 K HA -0.020 4.304 4.320 0.006 0.000 0.207 151 K C 0.866 177.383 176.600 -0.137 0.000 1.041 151 K CA 1.065 57.287 56.287 -0.108 0.000 0.942 151 K CB 0.025 32.492 32.500 -0.055 0.000 0.731 151 K HN 0.742 nan 8.250 nan 0.000 0.439 152 T N -1.255 113.246 114.554 -0.090 0.000 2.950 152 T HA 0.586 4.939 4.350 0.006 0.000 0.288 152 T C -0.277 174.406 174.700 -0.029 0.000 1.035 152 T CA -0.961 61.100 62.100 -0.064 0.000 1.028 152 T CB 1.726 70.599 68.868 0.009 0.000 1.109 152 T HN 0.010 nan 8.240 nan 0.000 0.514 153 V N -2.019 117.917 119.914 0.036 0.000 3.007 153 V HA 0.871 4.995 4.120 0.006 0.000 0.311 153 V C -3.033 173.201 176.094 0.234 0.000 1.120 153 V CA -2.674 59.705 62.300 0.132 0.000 0.980 153 V CB 1.803 33.731 31.823 0.175 0.000 1.033 153 V HN 0.960 nan 8.190 nan 0.000 0.429 154 P HA 0.498 nan 4.420 nan 0.000 0.282 154 P C -0.604 176.737 177.300 0.068 0.000 1.249 154 P CA 0.118 63.315 63.100 0.162 0.000 0.806 154 P CB 1.611 33.386 31.700 0.125 0.000 0.984 155 T N -1.360 113.267 114.554 0.122 0.000 2.909 155 T HA 0.780 5.134 4.350 0.006 0.000 0.299 155 T C -1.000 173.781 174.700 0.134 0.000 1.073 155 T CA -0.878 61.248 62.100 0.043 0.000 0.999 155 T CB 1.661 70.576 68.868 0.079 0.000 1.098 155 T HN 0.533 nan 8.240 nan 0.000 0.477 156 A N 1.953 124.681 122.820 -0.154 0.000 2.414 156 A HA 0.891 5.215 4.320 0.006 0.000 0.306 156 A C -1.486 175.849 177.584 -0.414 0.000 1.054 156 A CA -0.943 51.067 52.037 -0.046 0.000 0.724 156 A CB 1.098 20.111 19.000 0.022 0.000 1.267 156 A HN 0.764 nan 8.150 nan 0.000 0.418 157 F N 0.443 120.443 119.950 0.084 0.000 2.588 157 F HA 0.637 5.169 4.527 0.008 0.000 0.310 157 F C -0.186 175.638 175.800 0.039 0.000 1.082 157 F CA -0.494 57.530 58.000 0.040 0.000 0.929 157 F CB 2.321 41.377 39.000 0.092 0.000 1.254 157 F HN 0.340 nan 8.300 nan 0.000 0.455 158 I N 2.993 123.665 120.570 0.170 0.000 2.448 158 I HA 0.266 4.440 4.170 0.006 0.000 0.281 158 I C -0.667 175.511 176.117 0.102 0.000 1.027 158 I CA -0.694 60.671 61.300 0.109 0.000 1.111 158 I CB 1.151 39.169 38.000 0.029 0.000 1.236 158 I HN 0.653 nan 8.210 nan 0.000 0.452 159 N N 4.862 123.624 118.700 0.103 0.000 2.758 159 N HA -0.181 4.563 4.740 0.006 0.000 0.248 159 N C 0.951 176.511 175.510 0.083 0.000 1.076 159 N CA 1.366 54.461 53.050 0.075 0.000 0.696 159 N CB -0.989 37.531 38.487 0.053 0.000 0.979 159 N HN 1.146 nan 8.380 nan 0.000 0.550 160 G N -1.531 107.342 108.800 0.121 0.000 2.184 160 G HA2 -0.332 3.631 3.960 0.006 0.000 0.264 160 G HA3 -0.332 3.631 3.960 0.006 0.000 0.264 160 G C -0.221 174.814 174.900 0.225 0.000 0.975 160 G CA 0.636 45.801 45.100 0.108 0.000 0.642 160 G HN 0.443 nan 8.290 nan 0.000 0.536 161 E N 0.618 120.947 120.200 0.215 0.000 2.197 161 E HA 0.339 4.693 4.350 0.006 0.000 0.281 161 E C 0.404 177.093 176.600 0.148 0.000 0.995 161 E CA -0.595 55.902 56.400 0.160 0.000 0.808 161 E CB 1.438 31.171 29.700 0.055 0.000 1.093 161 E HN 0.440 nan 8.360 nan 0.000 0.394 162 K N 1.734 122.166 120.400 0.054 0.000 2.382 162 K HA 0.126 4.450 4.320 0.006 0.000 0.275 162 K C -0.530 175.866 176.600 -0.340 0.000 1.009 162 K CA -0.349 55.730 56.287 -0.348 0.000 0.970 162 K CB 0.674 32.997 32.500 -0.295 0.000 0.934 162 K HN 0.162 nan 8.250 nan 0.000 0.479 163 V N 5.227 124.842 119.914 -0.499 0.000 2.408 163 V HA 0.005 4.129 4.120 0.006 0.000 0.267 163 V C 0.988 176.855 176.094 -0.377 0.000 1.047 163 V CA -0.045 61.965 62.300 -0.483 0.000 0.937 163 V CB 0.936 32.276 31.823 -0.805 0.000 0.999 163 V HN 0.952 nan 8.190 nan 0.000 0.472 164 E N 2.571 122.614 120.200 -0.261 0.000 2.086 164 E HA -0.212 4.142 4.350 0.006 0.000 0.200 164 E C 0.592 177.105 176.600 -0.146 0.000 1.012 164 E CA 1.647 57.944 56.400 -0.172 0.000 0.812 164 E CB 0.142 29.771 29.700 -0.119 0.000 0.743 164 E HN 0.746 nan 8.360 nan 0.000 0.453 165 D N -1.139 119.172 120.400 -0.149 0.000 2.408 165 D HA 0.083 4.727 4.640 0.006 0.000 0.261 165 D C -2.070 174.173 176.300 -0.095 0.000 1.190 165 D CA -2.413 51.552 54.000 -0.058 0.000 0.910 165 D CB 1.104 41.913 40.800 0.016 0.000 1.097 165 D HN -0.173 nan 8.370 nan 0.000 0.522 166 P HA -0.128 nan 4.420 nan 0.000 0.231 166 P C 0.399 177.654 177.300 -0.076 0.000 1.158 166 P CA 0.696 63.661 63.100 -0.226 0.000 0.763 166 P CB -0.012 31.480 31.700 -0.347 0.000 0.805 167 Y N -0.706 119.664 120.300 0.115 0.000 2.458 167 Y HA 0.255 4.807 4.550 0.004 0.000 0.256 167 Y C 0.722 176.689 175.900 0.111 0.000 1.159 167 Y CA -0.390 57.762 58.100 0.087 0.000 1.261 167 Y CB 0.097 38.553 38.460 -0.006 0.000 1.119 167 Y HN -0.083 nan 8.280 nan 0.000 0.524 168 D N -0.793 119.776 120.400 0.282 0.000 2.440 168 D HA 0.023 4.666 4.640 0.006 0.000 0.239 168 D C 0.731 177.215 176.300 0.307 0.000 1.084 168 D CA -0.706 53.432 54.000 0.230 0.000 0.843 168 D CB 0.556 41.439 40.800 0.139 0.000 1.097 168 D HN 0.129 nan 8.370 nan 0.000 0.531 169 Y N 4.029 124.411 120.300 0.137 0.000 2.114 169 Y HA -0.235 4.314 4.550 -0.002 0.000 0.282 169 Y C 1.442 177.444 175.900 0.170 0.000 1.165 169 Y CA 2.135 60.298 58.100 0.105 0.000 1.148 169 Y CB 0.073 38.543 38.460 0.016 0.000 0.972 169 Y HN 0.536 nan 8.280 nan 0.000 0.504 170 E N -0.914 119.251 120.200 -0.059 0.000 2.267 170 E HA -0.218 4.136 4.350 0.006 0.000 0.197 170 E C 2.351 178.874 176.600 -0.128 0.000 0.998 170 E CA 1.134 57.436 56.400 -0.164 0.000 0.830 170 E CB -0.277 29.418 29.700 -0.009 0.000 0.751 170 E HN 0.408 nan 8.360 nan 0.000 0.491 171 S N -0.664 115.010 115.700 -0.042 0.000 2.414 171 S HA -0.092 4.381 4.470 0.006 0.000 0.227 171 S C 1.613 176.114 174.600 -0.165 0.000 1.022 171 S CA 0.677 58.818 58.200 -0.098 0.000 0.958 171 S CB -0.041 63.090 63.200 -0.114 0.000 0.797 171 S HN 0.319 nan 8.310 nan 0.000 0.493 172 Y N 1.450 121.618 120.300 -0.220 0.000 2.176 172 Y HA 0.065 4.617 4.550 0.005 0.000 0.291 172 Y C 2.548 178.256 175.900 -0.320 0.000 1.122 172 Y CA 1.410 59.369 58.100 -0.235 0.000 1.128 172 Y CB -0.436 37.900 38.460 -0.208 0.000 1.005 172 Y HN 0.313 nan 8.280 nan 0.000 0.509 173 E N 1.069 121.108 120.200 -0.268 0.000 2.147 173 E HA -0.330 4.024 4.350 0.006 0.000 0.199 173 E C 2.170 178.687 176.600 -0.138 0.000 1.005 173 E CA 1.736 57.961 56.400 -0.291 0.000 0.810 173 E CB -0.111 29.319 29.700 -0.450 0.000 0.736 173 E HN 0.359 nan 8.360 nan 0.000 0.460 174 K N 0.225 120.550 120.400 -0.125 0.000 2.097 174 K HA -0.125 4.199 4.320 0.006 0.000 0.206 174 K C 2.115 178.673 176.600 -0.070 0.000 1.049 174 K CA 1.131 57.371 56.287 -0.078 0.000 0.933 174 K CB -0.062 32.391 32.500 -0.078 0.000 0.717 174 K HN 0.228 nan 8.250 nan 0.000 0.442 175 L N 0.794 121.958 121.223 -0.098 0.000 2.395 175 L HA -0.044 4.300 4.340 0.006 0.000 0.218 175 L C 1.685 178.514 176.870 -0.067 0.000 1.130 175 L CA 0.423 55.215 54.840 -0.081 0.000 0.826 175 L CB 0.077 42.075 42.059 -0.103 0.000 0.941 175 L HN 0.253 nan 8.230 nan 0.000 0.451 176 L N -1.381 119.783 121.223 -0.098 0.000 2.590 176 L HA 0.083 4.426 4.340 0.006 0.000 0.227 176 L C 1.071 177.970 176.870 0.050 0.000 1.099 176 L CA 0.041 54.830 54.840 -0.085 0.000 0.872 176 L CB 0.093 41.923 42.059 -0.381 0.000 1.088 176 L HN 0.076 nan 8.230 nan 0.000 0.479 177 K N 0.000 120.427 120.400 0.046 0.000 2.780 177 K HA 0.000 4.324 4.320 0.006 0.000 0.191 177 K CA 0.000 56.331 56.287 0.074 0.000 0.838 177 K CB 0.000 32.531 32.500 0.052 0.000 1.064 177 K HN 0.000 nan 8.250 nan 0.000 0.543