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 1xct_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LAVSAGEKVT MScKSSQSLL NSRTRKNYLA WYQQKPGQSP DATA SEQUENCE KVLIYWASTR ESGVPDRFTG RGSGTDFTLT ISSVQAEDQA VYYcKQAYIP DATA SEQUENCE PLTFGAGTKL ELKRADAAPT VSIFPPSSEQ LTSGGASVVc FLNNFYPKDI DATA SEQUENCE NVKWKIDGSE RQNGVLNSWT DQDSKDSTYS MSSTLTLTKD EYERHNSYTc DATA SEQUENCE EATHKTSTSP IVKSFNRNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.323 176.300 0.039 0.000 2.045 1 D CA 0.000 54.016 54.000 0.027 0.000 0.868 1 D CB 0.000 40.814 40.800 0.023 0.000 0.688 2 I N 1.226 121.824 120.570 0.047 0.000 2.752 2 I HA -0.055 4.115 4.170 0.000 0.000 0.286 2 I C 0.344 176.493 176.117 0.053 0.000 1.180 2 I CA 0.348 61.685 61.300 0.062 0.000 1.404 2 I CB 0.151 38.200 38.000 0.082 0.000 1.389 2 I HN 0.103 nan 8.210 nan 0.000 0.549 3 V N 7.887 127.836 119.914 0.058 0.000 2.364 3 V HA 0.344 4.464 4.120 0.000 0.000 0.272 3 V C 0.349 176.484 176.094 0.067 0.000 1.036 3 V CA -0.725 61.611 62.300 0.059 0.000 0.880 3 V CB 0.980 32.836 31.823 0.054 0.000 0.991 3 V HN 0.493 nan 8.190 nan 0.000 0.460 4 M N 3.657 123.299 119.600 0.070 0.000 2.188 4 M HA 0.453 4.933 4.480 0.000 0.000 0.357 4 M C -0.047 176.303 176.300 0.084 0.000 1.204 4 M CA 0.093 55.438 55.300 0.075 0.000 1.095 4 M CB 1.044 33.682 32.600 0.063 0.000 1.604 4 M HN 0.540 nan 8.290 nan 0.000 0.464 5 S N 3.179 118.930 115.700 0.084 0.000 2.605 5 S HA 0.468 4.939 4.470 0.000 0.000 0.308 5 S C -0.523 174.132 174.600 0.093 0.000 1.113 5 S CA -0.760 57.489 58.200 0.082 0.000 1.049 5 S CB 1.719 64.961 63.200 0.070 0.000 1.001 5 S HN 0.547 nan 8.310 nan 0.000 0.480 6 Q N 1.583 121.439 119.800 0.094 0.000 2.245 6 Q HA 0.666 5.006 4.340 0.000 0.000 0.256 6 Q C -0.852 175.209 176.000 0.102 0.000 0.942 6 Q CA -0.576 55.297 55.803 0.116 0.000 0.896 6 Q CB 1.811 30.616 28.738 0.112 0.000 1.272 6 Q HN 0.537 nan 8.270 nan 0.000 0.442 7 S N 2.352 118.125 115.700 0.121 0.000 2.548 7 S HA 0.550 5.020 4.470 0.000 0.000 0.276 7 S C -2.478 172.171 174.600 0.082 0.000 1.129 7 S CA -1.005 57.247 58.200 0.086 0.000 0.931 7 S CB 2.007 65.250 63.200 0.071 0.000 1.068 7 S HN 0.402 nan 8.310 nan 0.000 0.480 8 P HA 0.502 nan 4.420 nan 0.000 0.338 8 P C 0.501 177.827 177.300 0.044 0.000 1.308 8 P CA -0.522 62.603 63.100 0.041 0.000 0.753 8 P CB 0.594 32.309 31.700 0.026 0.000 1.579 9 S N -1.083 114.637 115.700 0.034 0.000 2.294 9 S HA 0.045 4.515 4.470 0.000 0.000 0.203 9 S C 0.927 175.547 174.600 0.034 0.000 1.022 9 S CA 0.864 59.083 58.200 0.032 0.000 0.955 9 S CB -0.790 62.426 63.200 0.027 0.000 0.943 9 S HN 0.613 nan 8.310 nan 0.000 0.472 10 S N 0.376 116.095 115.700 0.032 0.000 2.713 10 S HA 0.780 5.250 4.470 0.000 0.000 0.283 10 S C -0.724 173.894 174.600 0.030 0.000 1.161 10 S CA -0.748 57.475 58.200 0.038 0.000 0.999 10 S CB 1.394 64.616 63.200 0.037 0.000 1.039 10 S HN 0.407 nan 8.310 nan 0.000 0.548 11 L N 0.261 121.504 121.223 0.033 0.000 2.795 11 L HA 0.548 4.888 4.340 0.000 0.000 0.260 11 L C -1.450 175.437 176.870 0.029 0.000 0.935 11 L CA -0.448 54.403 54.840 0.018 0.000 0.985 11 L CB 1.395 43.450 42.059 -0.007 0.000 1.433 11 L HN 1.019 nan 8.230 nan 0.000 0.447 12 A N 4.650 127.492 122.820 0.036 0.000 2.258 12 A HA 0.737 5.057 4.320 0.000 0.000 0.316 12 A C -0.835 176.772 177.584 0.040 0.000 1.279 12 A CA -0.354 51.719 52.037 0.060 0.000 0.876 12 A CB 1.340 20.392 19.000 0.087 0.000 1.170 12 A HN 0.763 nan 8.150 nan 0.000 0.520 13 V N 1.149 121.079 119.914 0.027 0.000 2.876 13 V HA 0.798 4.918 4.120 0.000 0.000 0.312 13 V C -0.004 176.094 176.094 0.008 0.000 1.085 13 V CA -0.459 61.844 62.300 0.004 0.000 0.945 13 V CB 1.832 33.635 31.823 -0.032 0.000 1.017 13 V HN 0.735 nan 8.190 nan 0.000 0.428 14 S N 2.638 118.338 115.700 0.000 0.000 2.603 14 S HA 0.698 5.168 4.470 0.000 0.000 0.268 14 S C 0.513 175.096 174.600 -0.028 0.000 1.317 14 S CA 0.085 58.279 58.200 -0.010 0.000 1.012 14 S CB 1.230 64.426 63.200 -0.008 0.000 0.926 14 S HN 1.648 nan 8.310 nan 0.000 0.539 15 A N 0.782 123.581 122.820 -0.036 0.000 2.477 15 A HA 0.518 4.838 4.320 0.000 0.000 0.246 15 A C 1.445 179.005 177.584 -0.040 0.000 1.078 15 A CA 0.356 52.369 52.037 -0.040 0.000 0.770 15 A CB -0.943 18.033 19.000 -0.041 0.000 1.011 15 A HN 1.563 nan 8.150 nan 0.000 0.494 16 G N 1.592 110.363 108.800 -0.048 0.000 2.313 16 G HA2 -0.181 3.779 3.960 0.000 0.000 0.215 16 G HA3 -0.181 3.779 3.960 0.000 0.000 0.215 16 G C 0.118 174.985 174.900 -0.056 0.000 1.023 16 G CA 0.215 45.287 45.100 -0.047 0.000 0.626 16 G HN 0.853 nan 8.290 nan 0.000 0.503 17 E N 1.100 121.267 120.200 -0.056 0.000 2.390 17 E HA 0.436 4.786 4.350 0.000 0.000 0.261 17 E C 0.063 176.610 176.600 -0.088 0.000 1.076 17 E CA -0.227 56.137 56.400 -0.061 0.000 0.905 17 E CB 1.067 30.738 29.700 -0.049 0.000 0.984 17 E HN 0.337 nan 8.360 nan 0.000 0.427 18 K N 2.080 122.424 120.400 -0.093 0.000 2.211 18 K HA 0.275 4.595 4.320 0.000 0.000 0.275 18 K C -0.932 175.593 176.600 -0.125 0.000 1.024 18 K CA -0.418 55.795 56.287 -0.124 0.000 0.887 18 K CB 1.351 33.785 32.500 -0.111 0.000 1.084 18 K HN 0.289 nan 8.250 nan 0.000 0.463 19 V N 3.340 123.155 119.914 -0.166 0.000 2.966 19 V HA 0.563 4.683 4.120 0.000 0.000 0.317 19 V C -1.037 174.950 176.094 -0.179 0.000 1.070 19 V CA -0.091 62.114 62.300 -0.158 0.000 1.008 19 V CB 2.128 33.845 31.823 -0.176 0.000 1.070 19 V HN 0.955 nan 8.190 nan 0.000 0.457 20 T N 6.688 121.156 114.554 -0.144 0.000 2.921 20 T HA 0.593 4.943 4.350 0.000 0.000 0.297 20 T C -0.658 173.978 174.700 -0.108 0.000 1.013 20 T CA -0.329 61.689 62.100 -0.137 0.000 0.990 20 T CB 1.334 70.149 68.868 -0.089 0.000 1.023 20 T HN 0.642 nan 8.240 nan 0.000 0.447 21 M N 2.474 121.997 119.600 -0.128 0.000 2.465 21 M HA 0.596 5.076 4.480 0.000 0.000 0.316 21 M C 0.043 176.405 176.300 0.103 0.000 1.121 21 M CA -0.816 54.468 55.300 -0.027 0.000 0.934 21 M CB 2.325 34.889 32.600 -0.060 0.000 1.692 21 M HN 0.686 nan 8.290 nan 0.000 0.444 22 S N 0.986 116.801 115.700 0.192 0.000 2.537 22 S HA 0.755 5.225 4.470 0.000 0.000 0.301 22 S C -1.070 173.738 174.600 0.346 0.000 1.092 22 S CA -0.626 57.728 58.200 0.256 0.000 1.048 22 S CB 1.758 65.043 63.200 0.142 0.000 1.053 22 S HN 0.842 nan 8.310 nan 0.000 0.501 23 c N 3.931 122.752 118.600 0.369 0.000 2.571 23 c HA 0.648 5.218 4.570 0.000 0.000 0.343 23 c C -0.481 173.773 174.090 0.273 0.000 1.082 23 c CA -0.780 55.709 56.329 0.267 0.000 1.339 23 c CB 0.978 43.551 42.510 0.105 0.000 1.893 23 c HN 0.977 nan 8.230 nan 0.000 0.445 24 K N 2.647 123.151 120.400 0.174 0.000 2.123 24 K HA 0.747 5.067 4.320 0.000 0.000 0.259 24 K C -0.253 176.436 176.600 0.148 0.000 0.960 24 K CA 0.138 56.504 56.287 0.132 0.000 0.872 24 K CB 1.802 34.342 32.500 0.066 0.000 1.079 24 K HN 0.735 nan 8.250 nan 0.000 0.440 25 S N 0.815 116.608 115.700 0.155 0.000 2.578 25 S HA 0.178 4.648 4.470 0.000 0.000 0.301 25 S C 0.981 175.636 174.600 0.092 0.000 1.091 25 S CA -0.407 57.881 58.200 0.147 0.000 1.032 25 S CB 1.550 64.888 63.200 0.231 0.000 1.064 25 S HN 0.676 nan 8.310 nan 0.000 0.508 26 S N 0.908 116.657 115.700 0.082 0.000 2.383 26 S HA -0.116 4.354 4.470 0.000 0.000 0.229 26 S C 0.682 175.318 174.600 0.060 0.000 1.030 26 S CA 1.827 60.066 58.200 0.064 0.000 1.002 26 S CB -0.645 62.592 63.200 0.062 0.000 0.829 26 S HN 0.913 nan 8.310 nan 0.000 0.467 27 Q N -0.900 118.946 119.800 0.078 0.000 2.814 27 Q HA 0.586 4.926 4.340 0.000 0.000 0.322 27 Q C -0.559 175.483 176.000 0.069 0.000 0.888 27 Q CA -0.873 54.971 55.803 0.069 0.000 0.768 27 Q CB 0.879 29.667 28.738 0.084 0.000 1.443 27 Q HN -0.012 nan 8.270 nan 0.000 0.497 28 S N -0.279 115.441 115.700 0.033 0.000 2.558 28 S HA 0.160 4.630 4.470 0.000 0.000 0.288 28 S C 0.177 174.682 174.600 -0.159 0.000 1.318 28 S CA -0.216 57.961 58.200 -0.038 0.000 1.056 28 S CB -0.109 63.050 63.200 -0.069 0.000 0.853 28 S HN 0.510 nan 8.310 nan 0.000 0.505 29 L N 4.667 125.783 121.223 -0.178 0.000 3.014 29 L HA 0.410 4.750 4.340 0.000 0.000 0.263 29 L C 0.009 176.579 176.870 -0.501 0.000 1.207 29 L CA -0.067 54.565 54.840 -0.348 0.000 1.017 29 L CB 0.169 42.280 42.059 0.086 0.000 1.360 29 L HN 0.506 nan 8.230 nan 0.000 0.560 30 L N 1.341 122.270 121.223 -0.490 0.000 2.265 30 L HA 0.353 4.693 4.340 0.000 0.000 0.289 30 L C 0.104 176.834 176.870 -0.232 0.000 1.033 30 L CA -0.258 54.434 54.840 -0.248 0.000 0.814 30 L CB 0.957 42.955 42.059 -0.102 0.000 1.203 30 L HN 0.103 nan 8.230 nan 0.000 0.423 31 N N 2.897 121.645 118.700 0.080 0.000 2.448 31 N HA -0.008 4.732 4.740 0.000 0.000 0.250 31 N C 0.996 176.598 175.510 0.154 0.000 1.136 31 N CA 0.225 53.477 53.050 0.336 0.000 0.953 31 N CB 1.169 39.986 38.487 0.550 0.000 1.251 31 N HN 0.798 nan 8.380 nan 0.000 0.502 32 S N 4.106 119.873 115.700 0.112 0.000 2.413 32 S HA -0.202 4.268 4.470 0.000 0.000 0.237 32 S C 1.696 176.326 174.600 0.051 0.000 1.044 32 S CA 0.831 59.067 58.200 0.060 0.000 1.024 32 S CB 0.034 63.270 63.200 0.059 0.000 0.829 32 S HN 0.552 nan 8.310 nan 0.000 0.475 33 R N 1.359 121.905 120.500 0.076 0.000 2.052 33 R HA 0.032 4.372 4.340 0.000 0.000 0.224 33 R C 2.978 179.305 176.300 0.044 0.000 1.149 33 R CA 1.878 58.012 56.100 0.056 0.000 0.962 33 R CB -1.828 28.510 30.300 0.063 0.000 0.856 33 R HN 0.738 nan 8.270 nan 0.000 0.433 34 T N -1.329 113.271 114.554 0.077 0.000 2.962 34 T HA -0.023 4.327 4.350 0.000 0.000 0.270 34 T C 0.664 175.334 174.700 -0.051 0.000 1.088 34 T CA 0.411 62.535 62.100 0.041 0.000 1.127 34 T CB -0.091 68.861 68.868 0.141 0.000 0.883 34 T HN 0.298 nan 8.240 nan 0.000 0.493 35 R N 0.619 121.105 120.500 -0.023 0.000 3.532 35 R HA -0.090 4.250 4.340 0.000 0.000 0.284 35 R C -0.912 175.279 176.300 -0.182 0.000 1.140 35 R CA 0.553 56.607 56.100 -0.077 0.000 0.768 35 R CB -1.328 28.922 30.300 -0.083 0.000 1.252 35 R HN 0.437 nan 8.270 nan 0.000 0.454 36 K N 0.669 120.943 120.400 -0.209 0.000 2.375 36 K HA 0.373 4.693 4.320 0.000 0.000 0.249 36 K C -0.311 176.079 176.600 -0.351 0.000 0.942 36 K CA -0.961 55.042 56.287 -0.472 0.000 0.806 36 K CB 1.528 33.474 32.500 -0.924 0.000 1.227 36 K HN 0.016 nan 8.250 nan 0.000 0.430 37 N N 1.733 120.243 118.700 -0.318 0.000 2.421 37 N HA 0.206 4.946 4.740 0.000 0.000 0.285 37 N C -0.763 174.592 175.510 -0.259 0.000 1.027 37 N CA -0.253 52.707 53.050 -0.150 0.000 0.918 37 N CB 0.816 39.322 38.487 0.032 0.000 1.152 37 N HN 0.397 nan 8.380 nan 0.000 0.485 38 Y N 2.030 122.375 120.300 0.075 0.000 2.832 38 Y HA 0.252 4.802 4.550 0.000 0.000 0.372 38 Y C 0.103 175.966 175.900 -0.063 0.000 1.238 38 Y CA -0.323 57.850 58.100 0.120 0.000 1.713 38 Y CB 0.315 38.902 38.460 0.213 0.000 1.809 38 Y HN 0.240 nan 8.280 nan 0.000 0.472 39 L N 1.822 122.944 121.223 -0.169 0.000 2.381 39 L HA 0.865 5.205 4.340 0.000 0.000 0.274 39 L C -0.912 175.789 176.870 -0.282 0.000 0.988 39 L CA -0.532 54.081 54.840 -0.379 0.000 0.824 39 L CB 1.287 42.788 42.059 -0.931 0.000 1.263 39 L HN 0.294 nan 8.230 nan 0.000 0.410 40 A N 4.471 127.119 122.820 -0.287 0.000 2.380 40 A HA 0.744 5.064 4.320 0.000 0.000 0.315 40 A C -1.996 175.334 177.584 -0.423 0.000 1.101 40 A CA -0.525 51.344 52.037 -0.280 0.000 0.771 40 A CB 0.957 19.768 19.000 -0.314 0.000 1.287 40 A HN 0.749 nan 8.150 nan 0.000 0.436 41 W N 0.813 121.950 121.300 -0.271 0.000 2.429 41 W HA 0.619 5.279 4.660 0.000 0.000 0.314 41 W C -1.137 175.228 176.519 -0.257 0.000 1.062 41 W CA 0.198 57.479 57.345 -0.106 0.000 1.211 41 W CB 1.237 30.728 29.460 0.053 0.000 1.305 41 W HN 0.585 nan 8.180 nan 0.000 0.476 42 Y N 1.802 122.346 120.300 0.407 0.000 2.409 42 Y HA 0.338 4.888 4.550 0.000 0.000 0.339 42 Y C 0.141 176.146 175.900 0.175 0.000 1.033 42 Y CA -1.268 56.980 58.100 0.246 0.000 1.094 42 Y CB 1.837 40.422 38.460 0.208 0.000 1.210 42 Y HN 0.300 nan 8.280 nan 0.000 0.456 43 Q N 3.408 123.275 119.800 0.112 0.000 2.333 43 Q HA 0.382 4.723 4.340 0.000 0.000 0.267 43 Q C -1.538 174.407 176.000 -0.092 0.000 1.012 43 Q CA -0.868 54.778 55.803 -0.262 0.000 0.824 43 Q CB 1.819 30.288 28.738 -0.448 0.000 1.290 43 Q HN 0.828 nan 8.270 nan 0.000 0.449 44 Q N 4.132 123.891 119.800 -0.068 0.000 2.303 44 Q HA 0.336 4.676 4.340 0.000 0.000 0.267 44 Q C -1.371 174.630 176.000 0.002 0.000 1.011 44 Q CA -0.521 55.280 55.803 -0.004 0.000 0.740 44 Q CB 1.374 30.135 28.738 0.039 0.000 1.250 44 Q HN 0.552 nan 8.270 nan 0.000 0.458 45 K N 3.521 123.915 120.400 -0.011 0.000 2.168 45 K HA 0.306 4.626 4.320 0.000 0.000 0.258 45 K C -2.405 174.204 176.600 0.015 0.000 1.010 45 K CA -1.749 54.543 56.287 0.009 0.000 0.929 45 K CB 0.346 32.848 32.500 0.003 0.000 0.998 45 K HN 0.422 nan 8.250 nan 0.000 0.479 46 P HA -0.115 nan 4.420 nan 0.000 0.253 46 P C 0.474 177.780 177.300 0.010 0.000 1.170 46 P CA 1.242 64.357 63.100 0.025 0.000 0.806 46 P CB 0.041 31.758 31.700 0.029 0.000 0.775 47 G N 2.247 111.050 108.800 0.005 0.000 2.258 47 G HA2 -0.236 3.725 3.960 0.000 0.000 0.233 47 G HA3 -0.236 3.725 3.960 0.000 0.000 0.233 47 G C 0.347 175.236 174.900 -0.018 0.000 1.006 47 G CA -0.317 44.779 45.100 -0.006 0.000 0.620 47 G HN 0.517 nan 8.290 nan 0.000 0.511 48 Q N 0.673 120.462 119.800 -0.018 0.000 2.272 48 Q HA 0.590 4.930 4.340 0.000 0.000 0.192 48 Q C 1.005 176.979 176.000 -0.044 0.000 1.059 48 Q CA 0.188 55.974 55.803 -0.028 0.000 1.084 48 Q CB 0.815 29.539 28.738 -0.024 0.000 1.139 48 Q HN 0.658 nan 8.270 nan 0.000 0.593 49 S N -0.542 115.127 115.700 -0.053 0.000 2.738 49 S HA 0.557 5.027 4.470 0.000 0.000 0.284 49 S C -2.508 172.046 174.600 -0.077 0.000 1.146 49 S CA -1.378 56.774 58.200 -0.079 0.000 0.997 49 S CB 0.824 63.978 63.200 -0.076 0.000 1.081 49 S HN 0.234 nan 8.310 nan 0.000 0.553 50 P HA 0.467 nan 4.420 nan 0.000 0.274 50 P C -1.232 176.074 177.300 0.009 0.000 1.237 50 P CA -0.404 62.647 63.100 -0.082 0.000 0.793 50 P CB 0.380 31.937 31.700 -0.238 0.000 0.977 51 K N 1.796 122.254 120.400 0.096 0.000 2.604 51 K HA 0.348 4.668 4.320 0.000 0.000 0.247 51 K C -1.187 175.530 176.600 0.195 0.000 0.956 51 K CA -0.860 55.486 56.287 0.099 0.000 0.896 51 K CB 0.801 33.302 32.500 0.002 0.000 1.131 51 K HN 0.186 nan 8.250 nan 0.000 0.440 52 V N 6.807 126.883 119.914 0.271 0.000 2.584 52 V HA 0.019 4.139 4.120 0.000 0.000 0.303 52 V C 0.219 176.297 176.094 -0.026 0.000 1.035 52 V CA 0.803 63.156 62.300 0.089 0.000 1.172 52 V CB 0.012 31.881 31.823 0.077 0.000 0.896 52 V HN 0.904 nan 8.190 nan 0.000 0.486 53 L N 6.309 127.493 121.223 -0.065 0.000 2.435 53 L HA 0.462 4.802 4.340 0.000 0.000 0.195 53 L C 0.390 177.270 176.870 0.016 0.000 1.072 53 L CA 0.312 55.123 54.840 -0.048 0.000 0.833 53 L CB 0.202 42.259 42.059 -0.003 0.000 1.081 53 L HN 0.481 nan 8.230 nan 0.000 0.485 54 I N -1.178 119.437 120.570 0.074 0.000 2.769 54 I HA 0.300 4.470 4.170 0.000 0.000 0.298 54 I C -1.270 174.906 176.117 0.099 0.000 1.128 54 I CA -0.928 60.425 61.300 0.088 0.000 1.031 54 I CB 2.465 40.557 38.000 0.152 0.000 1.235 54 I HN -0.038 nan 8.210 nan 0.000 0.423 55 Y N 0.838 121.108 120.300 -0.049 0.000 2.698 55 Y HA 0.567 5.117 4.550 0.000 0.000 0.332 55 Y C -0.770 175.151 175.900 0.035 0.000 1.119 55 Y CA -1.797 56.233 58.100 -0.118 0.000 1.109 55 Y CB 0.381 38.669 38.460 -0.286 0.000 1.308 55 Y HN 0.576 nan 8.280 nan 0.000 0.499 56 W N 0.944 122.237 121.300 -0.012 0.000 5.950 56 W HA -0.274 4.386 4.660 0.000 0.000 0.383 56 W C 1.316 177.730 176.519 -0.174 0.000 1.418 56 W CA 2.260 59.498 57.345 -0.180 0.000 0.994 56 W CB -1.954 27.403 29.460 -0.172 0.000 2.552 56 W HN 1.488 nan 8.180 nan 0.000 1.551 57 A N -2.570 120.275 122.820 0.042 0.000 4.174 57 A HA -0.403 3.917 4.320 0.000 0.000 0.264 57 A C 1.903 179.573 177.584 0.143 0.000 0.875 57 A CA 3.106 55.163 52.037 0.034 0.000 1.029 57 A CB -1.540 17.436 19.000 -0.040 0.000 0.990 57 A HN 0.717 nan 8.150 nan 0.000 0.703 58 S N -3.065 112.681 115.700 0.077 0.000 3.019 58 S HA 0.165 4.635 4.470 0.000 0.000 0.258 58 S C 0.645 175.222 174.600 -0.039 0.000 1.082 58 S CA 0.501 58.728 58.200 0.046 0.000 0.836 58 S CB 0.379 63.603 63.200 0.040 0.000 0.834 58 S HN 0.675 nan 8.310 nan 0.000 0.457 59 T N 3.612 118.088 114.554 -0.130 0.000 2.867 59 T HA 0.149 4.499 4.350 0.000 0.000 0.297 59 T C -0.020 174.418 174.700 -0.436 0.000 0.989 59 T CA 0.345 62.253 62.100 -0.319 0.000 1.159 59 T CB 0.289 68.839 68.868 -0.531 0.000 0.928 59 T HN 0.175 nan 8.240 nan 0.000 0.538 60 R N 2.440 122.811 120.500 -0.215 0.000 2.265 60 R HA 0.191 4.531 4.340 0.000 0.000 0.314 60 R C 0.394 176.674 176.300 -0.034 0.000 1.053 60 R CA -0.654 55.386 56.100 -0.100 0.000 0.931 60 R CB 0.545 30.834 30.300 -0.019 0.000 1.024 60 R HN 0.605 nan 8.270 nan 0.000 0.457 61 E N 2.423 122.673 120.200 0.083 0.000 2.438 61 E HA -0.061 4.289 4.350 0.000 0.000 0.261 61 E C -0.755 175.902 176.600 0.095 0.000 1.103 61 E CA 0.393 56.923 56.400 0.218 0.000 0.959 61 E CB 0.814 30.603 29.700 0.148 0.000 0.958 61 E HN 0.499 nan 8.360 nan 0.000 0.447 62 S N 1.988 117.738 115.700 0.083 0.000 2.568 62 S HA 0.401 4.871 4.470 0.000 0.000 0.282 62 S C 0.310 174.918 174.600 0.013 0.000 1.338 62 S CA 0.560 58.784 58.200 0.040 0.000 1.045 62 S CB -0.226 62.990 63.200 0.027 0.000 0.873 62 S HN 1.178 nan 8.310 nan 0.000 0.516 63 G N 2.166 110.971 108.800 0.009 0.000 2.353 63 G HA2 -0.127 3.833 3.960 0.000 0.000 0.294 63 G HA3 -0.127 3.833 3.960 0.000 0.000 0.294 63 G C -0.425 174.463 174.900 -0.020 0.000 1.077 63 G CA 0.097 45.195 45.100 -0.003 0.000 1.098 63 G HN 1.120 nan 8.290 nan 0.000 0.511 64 V N 0.151 120.057 119.914 -0.012 0.000 2.851 64 V HA 0.512 4.632 4.120 0.000 0.000 0.307 64 V C -2.107 174.005 176.094 0.031 0.000 1.129 64 V CA -1.689 60.587 62.300 -0.038 0.000 0.932 64 V CB 2.435 34.208 31.823 -0.083 0.000 1.024 64 V HN 0.238 nan 8.190 nan 0.000 0.426 65 P HA 0.125 nan 4.420 nan 0.000 0.266 65 P C 0.268 177.678 177.300 0.182 0.000 1.195 65 P CA -0.080 63.121 63.100 0.168 0.000 0.768 65 P CB 0.450 32.323 31.700 0.287 0.000 0.838 66 D N 3.278 123.741 120.400 0.106 0.000 2.392 66 D HA -0.128 4.512 4.640 0.000 0.000 0.228 66 D C 0.999 177.339 176.300 0.067 0.000 1.003 66 D CA 0.612 54.657 54.000 0.075 0.000 0.917 66 D CB -0.146 40.676 40.800 0.038 0.000 0.890 66 D HN 0.388 nan 8.370 nan 0.000 0.532 67 R N -0.175 120.382 120.500 0.095 0.000 2.092 67 R HA 0.015 4.355 4.340 0.000 0.000 0.231 67 R C 0.447 176.668 176.300 -0.131 0.000 1.119 67 R CA 0.497 56.579 56.100 -0.029 0.000 0.970 67 R CB -0.333 29.934 30.300 -0.055 0.000 0.864 67 R HN 0.178 nan 8.270 nan 0.000 0.440 68 F N 1.218 121.143 119.950 -0.043 0.000 2.420 68 F HA 0.193 4.720 4.527 0.000 0.000 0.352 68 F C 0.298 176.044 175.800 -0.089 0.000 1.108 68 F CA -0.049 57.909 58.000 -0.070 0.000 1.162 68 F CB 1.547 40.532 39.000 -0.025 0.000 1.118 68 F HN -0.228 nan 8.300 nan 0.000 0.510 69 T N 2.225 116.771 114.554 -0.013 0.000 2.881 69 T HA 0.575 4.925 4.350 0.000 0.000 0.290 69 T C -0.115 174.522 174.700 -0.105 0.000 1.000 69 T CA -0.924 61.151 62.100 -0.042 0.000 0.978 69 T CB 1.697 70.532 68.868 -0.056 0.000 0.997 69 T HN 0.767 nan 8.240 nan 0.000 0.443 70 G N 2.633 111.405 108.800 -0.047 0.000 2.468 70 G HA2 0.628 4.588 3.960 0.000 0.000 0.315 70 G HA3 0.628 4.588 3.960 0.000 0.000 0.315 70 G C -0.516 174.440 174.900 0.092 0.000 1.203 70 G CA -0.704 44.393 45.100 -0.005 0.000 0.962 70 G HN 0.551 nan 8.290 nan 0.000 0.476 71 R N 0.943 121.514 120.500 0.118 0.000 2.832 71 R HA 0.890 5.230 4.340 0.000 0.000 0.271 71 R C 0.138 176.588 176.300 0.250 0.000 0.996 71 R CA -0.258 55.923 56.100 0.136 0.000 0.977 71 R CB 2.389 32.727 30.300 0.063 0.000 1.168 71 R HN 0.944 nan 8.270 nan 0.000 0.482 72 G N -0.370 108.558 108.800 0.213 0.000 2.361 72 G HA2 0.265 4.225 3.960 0.000 0.000 0.331 72 G HA3 0.265 4.225 3.960 0.000 0.000 0.331 72 G C -1.449 173.571 174.900 0.200 0.000 1.324 72 G CA -0.303 44.921 45.100 0.206 0.000 0.984 72 G HN 0.587 nan 8.290 nan 0.000 0.586 73 S N -1.191 114.413 115.700 -0.161 0.000 2.669 73 S HA 0.649 5.119 4.470 0.000 0.000 0.304 73 S C 0.844 175.256 174.600 -0.313 0.000 1.021 73 S CA 1.325 59.513 58.200 -0.021 0.000 0.854 73 S CB 0.665 63.868 63.200 0.005 0.000 1.048 73 S HN 3.047 nan 8.310 nan 0.000 0.452 74 G N 3.407 112.151 108.800 -0.093 0.000 5.353 74 G HA2 -0.317 3.643 3.960 0.000 0.000 0.283 74 G HA3 -0.317 3.643 3.960 0.000 0.000 0.283 74 G C 0.855 175.665 174.900 -0.149 0.000 1.457 74 G CA 1.390 46.417 45.100 -0.122 0.000 0.951 74 G HN 2.115 nan 8.290 nan 0.000 0.731 75 T N -3.283 111.007 114.554 -0.440 0.000 3.073 75 T HA 0.366 4.716 4.350 0.000 0.000 0.264 75 T C -0.226 174.153 174.700 -0.535 0.000 0.893 75 T CA 0.929 62.855 62.100 -0.291 0.000 0.863 75 T CB 0.901 69.708 68.868 -0.103 0.000 1.247 75 T HN 0.343 nan 8.240 nan 0.000 0.546 76 D N 1.754 121.699 120.400 -0.758 0.000 2.443 76 D HA 0.609 5.249 4.640 0.000 0.000 0.221 76 D C -1.184 174.721 176.300 -0.658 0.000 1.097 76 D CA -0.279 53.414 54.000 -0.511 0.000 0.865 76 D CB 0.414 41.058 40.800 -0.260 0.000 1.034 76 D HN 0.312 nan 8.370 nan 0.000 0.511 77 F N 0.152 120.169 119.950 0.113 0.000 2.593 77 F HA 0.633 5.160 4.527 0.000 0.000 0.320 77 F C 0.737 176.713 175.800 0.295 0.000 1.060 77 F CA -0.927 57.190 58.000 0.195 0.000 0.940 77 F CB 2.045 41.177 39.000 0.221 0.000 1.268 77 F HN -0.031 nan 8.300 nan 0.000 0.475 78 T N -0.114 114.747 114.554 0.512 0.000 2.982 78 T HA 0.643 4.993 4.350 0.000 0.000 0.321 78 T C -1.876 172.828 174.700 0.006 0.000 1.229 78 T CA -0.715 61.577 62.100 0.319 0.000 1.044 78 T CB 1.665 70.602 68.868 0.116 0.000 1.184 78 T HN 0.626 nan 8.240 nan 0.000 0.477 79 L N 1.686 122.617 121.223 -0.487 0.000 2.317 79 L HA 0.812 5.152 4.340 0.000 0.000 0.281 79 L C -0.462 176.118 176.870 -0.485 0.000 1.024 79 L CA 0.100 54.402 54.840 -0.896 0.000 0.810 79 L CB 2.006 42.965 42.059 -1.832 0.000 1.240 79 L HN 0.988 nan 8.230 nan 0.000 0.427 80 T N 6.462 120.799 114.554 -0.362 0.000 2.930 80 T HA 0.519 4.869 4.350 0.000 0.000 0.313 80 T C -0.291 174.221 174.700 -0.314 0.000 1.019 80 T CA -0.178 61.752 62.100 -0.283 0.000 1.004 80 T CB 0.231 68.990 68.868 -0.183 0.000 0.987 80 T HN 0.415 nan 8.240 nan 0.000 0.456 81 I N 4.080 124.400 120.570 -0.415 0.000 2.308 81 I HA 0.243 4.414 4.170 0.000 0.000 0.293 81 I C 1.005 176.893 176.117 -0.381 0.000 1.078 81 I CA -0.564 60.386 61.300 -0.582 0.000 1.292 81 I CB 0.534 38.071 38.000 -0.771 0.000 1.423 81 I HN 0.542 nan 8.210 nan 0.000 0.493 82 S N 3.811 119.331 115.700 -0.300 0.000 2.584 82 S HA 0.241 4.712 4.470 0.000 0.000 0.273 82 S C 0.527 175.017 174.600 -0.184 0.000 1.311 82 S CA -0.553 57.531 58.200 -0.193 0.000 1.034 82 S CB 1.506 64.626 63.200 -0.133 0.000 0.939 82 S HN 0.826 nan 8.310 nan 0.000 0.513 83 S N 1.181 116.800 115.700 -0.134 0.000 3.477 83 S HA -0.137 4.333 4.470 0.000 0.000 0.426 83 S C -0.067 174.456 174.600 -0.129 0.000 0.874 83 S CA 0.075 58.211 58.200 -0.107 0.000 1.341 83 S CB -1.788 61.365 63.200 -0.078 0.000 0.917 83 S HN 0.981 nan 8.310 nan 0.000 0.607 84 V N 5.090 124.923 119.914 -0.136 0.000 2.715 84 V HA 0.387 4.507 4.120 0.000 0.000 0.299 84 V C 0.659 176.709 176.094 -0.074 0.000 1.054 84 V CA 0.156 62.376 62.300 -0.135 0.000 1.077 84 V CB 1.513 33.254 31.823 -0.136 0.000 0.972 84 V HN 0.775 nan 8.190 nan 0.000 0.484 85 Q N 2.094 121.866 119.800 -0.046 0.000 2.496 85 Q HA 0.573 4.913 4.340 0.000 0.000 0.286 85 Q C 0.886 176.892 176.000 0.011 0.000 1.103 85 Q CA -0.198 55.597 55.803 -0.013 0.000 0.813 85 Q CB 1.916 30.657 28.738 0.005 0.000 1.444 85 Q HN 0.676 nan 8.270 nan 0.000 0.443 86 A N 0.694 123.515 122.820 0.003 0.000 2.019 86 A HA -0.212 4.108 4.320 0.000 0.000 0.219 86 A C 1.397 179.002 177.584 0.034 0.000 1.164 86 A CA 2.015 54.055 52.037 0.005 0.000 0.644 86 A CB -0.452 18.534 19.000 -0.023 0.000 0.805 86 A HN 0.773 nan 8.150 nan 0.000 0.449 87 E N -0.485 119.744 120.200 0.049 0.000 2.515 87 E HA -0.117 4.233 4.350 0.000 0.000 0.201 87 E C 0.083 176.763 176.600 0.133 0.000 1.071 87 E CA 0.977 57.420 56.400 0.072 0.000 0.880 87 E CB -0.125 29.617 29.700 0.069 0.000 0.828 87 E HN 0.458 nan 8.360 nan 0.000 0.540 88 D N 0.831 121.331 120.400 0.166 0.000 2.379 88 D HA -0.007 4.633 4.640 0.000 0.000 0.208 88 D C -0.111 176.372 176.300 0.306 0.000 1.065 88 D CA 0.118 54.296 54.000 0.296 0.000 0.848 88 D CB 0.155 41.110 40.800 0.258 0.000 0.949 88 D HN 0.254 nan 8.370 nan 0.000 0.509 89 Q N 0.771 120.680 119.800 0.181 0.000 2.239 89 Q HA 0.344 4.684 4.340 0.000 0.000 0.286 89 Q C -0.038 176.067 176.000 0.176 0.000 1.102 89 Q CA 0.268 56.171 55.803 0.166 0.000 0.936 89 Q CB 0.705 29.494 28.738 0.084 0.000 1.127 89 Q HN 0.165 nan 8.270 nan 0.000 0.380 90 A N 2.024 124.987 122.820 0.239 0.000 2.462 90 A HA 0.560 4.880 4.320 0.000 0.000 0.299 90 A C -1.685 176.029 177.584 0.217 0.000 1.047 90 A CA -0.703 51.422 52.037 0.148 0.000 0.581 90 A CB 0.757 19.750 19.000 -0.013 0.000 1.466 90 A HN 0.341 nan 8.150 nan 0.000 0.616 91 V N 0.565 120.552 119.914 0.122 0.000 2.495 91 V HA 0.585 4.705 4.120 0.000 0.000 0.298 91 V C -1.516 174.644 176.094 0.110 0.000 1.031 91 V CA -0.364 62.035 62.300 0.164 0.000 0.871 91 V CB 1.262 33.151 31.823 0.110 0.000 0.988 91 V HN 0.659 nan 8.190 nan 0.000 0.432 92 Y N 3.894 124.247 120.300 0.089 0.000 2.330 92 Y HA 0.664 5.214 4.550 0.000 0.000 0.336 92 Y C -0.447 175.567 175.900 0.190 0.000 1.036 92 Y CA -0.896 57.365 58.100 0.268 0.000 1.125 92 Y CB 1.269 39.918 38.460 0.314 0.000 1.194 92 Y HN 0.517 nan 8.280 nan 0.000 0.469 93 Y N 1.421 122.008 120.300 0.478 0.000 2.446 93 Y HA 0.552 5.102 4.550 0.000 0.000 0.345 93 Y C -0.217 175.822 175.900 0.232 0.000 0.984 93 Y CA -1.500 56.821 58.100 0.369 0.000 1.058 93 Y CB 1.561 40.237 38.460 0.361 0.000 1.220 93 Y HN 0.700 nan 8.280 nan 0.000 0.455 94 c N 1.864 120.484 118.600 0.032 0.000 2.351 94 c HA 0.798 5.368 4.570 0.000 0.000 0.326 94 c C -0.561 173.461 174.090 -0.112 0.000 1.272 94 c CA -1.276 54.763 56.329 -0.484 0.000 1.650 94 c CB 0.452 42.303 42.510 -1.098 0.000 2.257 94 c HN 0.911 nan 8.230 nan 0.000 0.505 95 K N 2.783 123.111 120.400 -0.120 0.000 2.292 95 K HA 0.533 4.853 4.320 0.000 0.000 0.257 95 K C -0.556 175.909 176.600 -0.225 0.000 0.940 95 K CA -0.095 56.051 56.287 -0.234 0.000 0.811 95 K CB 1.471 33.805 32.500 -0.277 0.000 1.120 95 K HN 0.931 nan 8.250 nan 0.000 0.428 96 Q N 2.092 121.765 119.800 -0.212 0.000 2.230 96 Q HA 0.549 4.889 4.340 0.000 0.000 0.253 96 Q C -0.658 175.309 176.000 -0.056 0.000 0.919 96 Q CA -0.401 55.342 55.803 -0.100 0.000 0.908 96 Q CB 2.001 30.718 28.738 -0.034 0.000 1.245 96 Q HN 0.544 nan 8.270 nan 0.000 0.437 97 A N 2.058 124.916 122.820 0.063 0.000 2.635 97 A HA 0.138 4.458 4.320 0.000 0.000 0.279 97 A C 0.425 178.046 177.584 0.060 0.000 1.122 97 A CA -0.335 51.729 52.037 0.045 0.000 0.965 97 A CB -0.382 18.658 19.000 0.066 0.000 1.221 97 A HN 0.789 nan 8.150 nan 0.000 0.566 98 Y N 1.080 121.388 120.300 0.013 0.000 2.128 98 Y HA 0.117 4.667 4.550 0.000 0.000 0.284 98 Y C 0.227 176.070 175.900 -0.095 0.000 1.154 98 Y CA 1.536 59.613 58.100 -0.039 0.000 1.149 98 Y CB 0.059 38.571 38.460 0.086 0.000 0.976 98 Y HN 0.265 nan 8.280 nan 0.000 0.505 99 I N 0.395 120.900 120.570 -0.108 0.000 2.610 99 I HA 0.287 4.457 4.170 0.000 0.000 0.289 99 I C -2.630 173.435 176.117 -0.086 0.000 1.163 99 I CA -2.218 58.968 61.300 -0.190 0.000 1.044 99 I CB 2.165 40.055 38.000 -0.184 0.000 1.251 99 I HN -0.177 nan 8.210 nan 0.000 0.424 100 P HA 0.083 nan 4.420 nan 0.000 0.267 100 P C -2.286 174.989 177.300 -0.041 0.000 1.201 100 P CA -0.436 62.625 63.100 -0.064 0.000 0.775 100 P CB -0.150 31.510 31.700 -0.067 0.000 0.854 101 P HA 0.168 nan 4.420 nan 0.000 0.276 101 P C -0.563 176.708 177.300 -0.048 0.000 1.252 101 P CA -0.204 62.878 63.100 -0.031 0.000 0.802 101 P CB 0.696 32.390 31.700 -0.011 0.000 1.035 102 L N 0.864 122.043 121.223 -0.073 0.000 2.439 102 L HA 0.307 4.648 4.340 0.000 0.000 0.269 102 L C 0.664 177.417 176.870 -0.194 0.000 1.179 102 L CA 0.275 55.025 54.840 -0.150 0.000 0.828 102 L CB 0.122 42.067 42.059 -0.189 0.000 1.106 102 L HN 0.457 nan 8.230 nan 0.000 0.467 103 T N 0.540 114.922 114.554 -0.286 0.000 2.909 103 T HA 0.648 4.998 4.350 0.000 0.000 0.299 103 T C -0.763 173.721 174.700 -0.360 0.000 1.073 103 T CA -0.603 61.371 62.100 -0.210 0.000 0.999 103 T CB 1.593 70.437 68.868 -0.039 0.000 1.098 103 T HN 0.108 nan 8.240 nan 0.000 0.477 104 F N 0.351 120.331 119.950 0.051 0.000 2.538 104 F HA 0.710 5.238 4.527 0.000 0.000 0.325 104 F C 1.128 177.007 175.800 0.133 0.000 1.066 104 F CA -0.854 57.209 58.000 0.105 0.000 0.946 104 F CB 1.299 40.370 39.000 0.119 0.000 1.199 104 F HN 0.829 nan 8.300 nan 0.000 0.473 105 G N -0.021 108.987 108.800 0.346 0.000 2.621 105 G HA2 0.411 4.371 3.960 0.000 0.000 0.271 105 G HA3 0.411 4.371 3.960 0.000 0.000 0.271 105 G C 0.590 175.646 174.900 0.261 0.000 1.236 105 G CA -0.199 45.031 45.100 0.216 0.000 0.958 105 G HN 0.894 nan 8.290 nan 0.000 0.512 106 A N -1.158 121.749 122.820 0.145 0.000 2.239 106 A HA 0.509 4.829 4.320 0.000 0.000 0.209 106 A C 1.460 179.039 177.584 -0.007 0.000 1.171 106 A CA 1.332 53.442 52.037 0.121 0.000 0.768 106 A CB -1.011 18.037 19.000 0.081 0.000 0.790 106 A HN 2.550 nan 8.150 nan 0.000 0.478 107 G N -2.023 106.647 108.800 -0.217 0.000 2.777 107 G HA2 0.022 3.982 3.960 0.000 0.000 0.686 107 G HA3 0.022 3.982 3.960 0.000 0.000 0.686 107 G C -0.428 174.340 174.900 -0.221 0.000 1.177 107 G CA -0.277 44.416 45.100 -0.678 0.000 0.775 107 G HN 0.615 nan 8.290 nan 0.000 0.613 108 T N 2.484 116.975 114.554 -0.105 0.000 2.864 108 T HA 0.465 4.815 4.350 0.000 0.000 0.310 108 T C 0.469 175.229 174.700 0.100 0.000 1.040 108 T CA -0.482 61.644 62.100 0.042 0.000 0.977 108 T CB 1.180 70.116 68.868 0.113 0.000 0.976 108 T HN 0.784 nan 8.240 nan 0.000 0.459 109 K N 3.472 123.919 120.400 0.078 0.000 2.368 109 K HA 0.384 4.704 4.320 0.000 0.000 0.282 109 K C -0.634 176.037 176.600 0.117 0.000 1.035 109 K CA -0.592 55.767 56.287 0.121 0.000 0.973 109 K CB 0.347 32.902 32.500 0.092 0.000 0.957 109 K HN 0.339 nan 8.250 nan 0.000 0.474 110 L N 4.789 126.111 121.223 0.164 0.000 2.295 110 L HA 0.344 4.684 4.340 0.000 0.000 0.281 110 L C -0.846 176.096 176.870 0.119 0.000 1.018 110 L CA -0.001 54.897 54.840 0.097 0.000 0.841 110 L CB 1.033 43.114 42.059 0.036 0.000 1.218 110 L HN 0.711 nan 8.230 nan 0.000 0.424 111 E N 3.187 123.450 120.200 0.105 0.000 2.267 111 E HA 0.447 4.797 4.350 0.000 0.000 0.258 111 E C -1.296 175.373 176.600 0.114 0.000 1.074 111 E CA -0.803 55.680 56.400 0.138 0.000 0.915 111 E CB 2.390 32.197 29.700 0.179 0.000 1.186 111 E HN 0.444 nan 8.360 nan 0.000 0.439 112 L N 0.643 121.948 121.223 0.137 0.000 2.354 112 L HA 0.345 4.685 4.340 0.000 0.000 0.269 112 L C -0.718 176.238 176.870 0.142 0.000 1.005 112 L CA -0.400 54.493 54.840 0.088 0.000 0.819 112 L CB 1.489 43.563 42.059 0.025 0.000 1.311 112 L HN 0.291 nan 8.230 nan 0.000 0.423 113 K N 3.658 124.112 120.400 0.089 0.000 2.156 113 K HA 0.813 5.133 4.320 0.000 0.000 0.250 113 K C -0.898 175.625 176.600 -0.129 0.000 0.955 113 K CA -0.806 55.559 56.287 0.130 0.000 0.855 113 K CB 2.259 34.858 32.500 0.165 0.000 1.101 113 K HN 0.674 nan 8.250 nan 0.000 0.434 114 R N -0.733 119.546 120.500 -0.368 0.000 2.907 114 R HA 0.586 4.926 4.340 0.000 0.000 0.266 114 R C -1.469 174.727 176.300 -0.174 0.000 1.031 114 R CA -1.118 54.755 56.100 -0.378 0.000 0.904 114 R CB 0.481 30.457 30.300 -0.540 0.000 1.358 114 R HN 0.521 nan 8.270 nan 0.000 0.438 115 A N 1.183 123.953 122.820 -0.084 0.000 2.450 115 A HA 0.256 4.576 4.320 0.000 0.000 0.255 115 A C -0.796 176.912 177.584 0.206 0.000 1.096 115 A CA -0.277 51.802 52.037 0.070 0.000 0.778 115 A CB -0.251 18.773 19.000 0.041 0.000 1.031 115 A HN 0.572 nan 8.150 nan 0.000 0.494 116 D N 1.629 122.211 120.400 0.304 0.000 2.472 116 D HA 0.376 5.016 4.640 0.000 0.000 0.248 116 D C 0.394 176.884 176.300 0.317 0.000 1.174 116 D CA 1.205 55.437 54.000 0.387 0.000 0.883 116 D CB 0.560 41.494 40.800 0.223 0.000 1.149 116 D HN 0.680 nan 8.370 nan 0.000 0.488 117 A N 1.702 124.767 122.820 0.407 0.000 2.320 117 A HA 0.753 5.073 4.320 0.000 0.000 0.334 117 A C -0.172 177.615 177.584 0.338 0.000 1.147 117 A CA -0.754 51.463 52.037 0.299 0.000 0.820 117 A CB 1.251 20.399 19.000 0.247 0.000 1.218 117 A HN 0.574 nan 8.150 nan 0.000 0.482 118 A N 2.773 125.737 122.820 0.239 0.000 2.309 118 A HA 0.708 5.028 4.320 0.000 0.000 0.298 118 A C -2.381 175.302 177.584 0.165 0.000 1.165 118 A CA -1.646 50.517 52.037 0.210 0.000 0.821 118 A CB -0.043 19.047 19.000 0.149 0.000 1.102 118 A HN 0.631 nan 8.150 nan 0.000 0.500 119 P HA 0.148 nan 4.420 nan 0.000 0.276 119 P C -0.094 177.289 177.300 0.137 0.000 1.230 119 P CA 0.197 63.414 63.100 0.195 0.000 0.776 119 P CB 0.900 32.655 31.700 0.091 0.000 0.888 120 T N 0.824 115.469 114.554 0.152 0.000 2.728 120 T HA 0.360 4.710 4.350 0.000 0.000 0.296 120 T C -0.053 174.726 174.700 0.131 0.000 0.940 120 T CA -0.502 61.666 62.100 0.112 0.000 1.013 120 T CB -0.197 68.730 68.868 0.098 0.000 0.912 120 T HN 0.110 nan 8.240 nan 0.000 0.484 121 V N 4.213 124.184 119.914 0.094 0.000 2.539 121 V HA 0.638 4.758 4.120 0.000 0.000 0.292 121 V C 0.365 176.504 176.094 0.074 0.000 1.045 121 V CA -0.667 61.689 62.300 0.093 0.000 0.945 121 V CB 1.755 33.594 31.823 0.027 0.000 0.993 121 V HN 1.069 nan 8.190 nan 0.000 0.464 122 S N 3.752 119.521 115.700 0.115 0.000 2.548 122 S HA 0.735 5.205 4.470 0.000 0.000 0.286 122 S C -0.777 173.768 174.600 -0.093 0.000 1.098 122 S CA -0.446 57.756 58.200 0.002 0.000 0.930 122 S CB 1.994 65.309 63.200 0.191 0.000 1.070 122 S HN 0.658 nan 8.310 nan 0.000 0.480 123 I N 2.148 122.490 120.570 -0.380 0.000 2.689 123 I HA 0.674 4.844 4.170 0.000 0.000 0.299 123 I C -2.015 173.720 176.117 -0.637 0.000 1.059 123 I CA -1.020 60.147 61.300 -0.220 0.000 1.055 123 I CB 1.267 39.279 38.000 0.019 0.000 1.243 123 I HN 0.579 nan 8.210 nan 0.000 0.425 124 F N 6.088 126.009 119.950 -0.049 0.000 2.557 124 F HA 0.555 5.082 4.527 0.000 0.000 0.316 124 F C -2.474 173.173 175.800 -0.256 0.000 1.141 124 F CA -2.090 55.808 58.000 -0.170 0.000 0.922 124 F CB 1.409 40.320 39.000 -0.149 0.000 1.194 124 F HN 0.190 nan 8.300 nan 0.000 0.443 125 P HA 0.306 nan 4.420 nan 0.000 0.276 125 P C -2.633 174.520 177.300 -0.244 0.000 1.261 125 P CA -1.487 61.318 63.100 -0.492 0.000 0.800 125 P CB 0.286 31.459 31.700 -0.879 0.000 1.066 126 P HA 0.017 nan 4.420 nan 0.000 0.264 126 P C -0.198 177.008 177.300 -0.157 0.000 1.193 126 P CA 0.403 63.317 63.100 -0.310 0.000 0.763 126 P CB 0.024 31.369 31.700 -0.591 0.000 0.810 127 S N 1.556 117.186 115.700 -0.116 0.000 2.576 127 S HA 0.094 4.564 4.470 0.000 0.000 0.276 127 S C 1.303 175.877 174.600 -0.043 0.000 1.339 127 S CA -0.336 57.825 58.200 -0.065 0.000 1.039 127 S CB 0.576 63.740 63.200 -0.060 0.000 0.902 127 S HN 0.340 nan 8.310 nan 0.000 0.516 128 S N 2.088 117.777 115.700 -0.018 0.000 2.365 128 S HA -0.197 4.274 4.470 0.000 0.000 0.225 128 S C 1.727 176.321 174.600 -0.010 0.000 1.039 128 S CA 1.909 60.108 58.200 -0.002 0.000 1.033 128 S CB -0.660 62.543 63.200 0.004 0.000 0.887 128 S HN 0.859 nan 8.310 nan 0.000 0.447 129 E N 1.273 121.461 120.200 -0.019 0.000 2.021 129 E HA -0.239 4.112 4.350 0.000 0.000 0.200 129 E C 2.267 178.850 176.600 -0.028 0.000 1.015 129 E CA 1.608 57.995 56.400 -0.022 0.000 0.824 129 E CB -0.351 29.333 29.700 -0.026 0.000 0.762 129 E HN 0.593 nan 8.360 nan 0.000 0.454 130 Q N 0.351 120.124 119.800 -0.045 0.000 2.030 130 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 130 Q C 2.281 178.254 176.000 -0.046 0.000 0.986 130 Q CA 1.574 57.343 55.803 -0.056 0.000 0.843 130 Q CB -0.269 28.416 28.738 -0.088 0.000 0.904 130 Q HN 0.285 nan 8.270 nan 0.000 0.420 131 L N 0.174 121.372 121.223 -0.042 0.000 2.043 131 L HA -0.244 4.096 4.340 0.000 0.000 0.212 131 L C 2.654 179.528 176.870 0.006 0.000 1.075 131 L CA 1.739 56.574 54.840 -0.008 0.000 0.752 131 L CB -0.763 41.316 42.059 0.032 0.000 0.891 131 L HN 0.353 nan 8.230 nan 0.000 0.432 132 T N -1.136 113.419 114.554 0.001 0.000 2.792 132 T HA -0.166 4.184 4.350 0.000 0.000 0.268 132 T C 0.860 175.561 174.700 0.000 0.000 1.059 132 T CA 1.495 63.597 62.100 0.003 0.000 1.136 132 T CB -0.122 68.745 68.868 -0.002 0.000 0.846 132 T HN 0.290 nan 8.240 nan 0.000 0.489 133 S N 0.211 115.907 115.700 -0.007 0.000 2.080 133 S HA 0.483 4.953 4.470 0.000 0.000 0.162 133 S C 1.012 175.607 174.600 -0.009 0.000 1.618 133 S CA -0.287 57.908 58.200 -0.008 0.000 1.200 133 S CB 0.867 64.058 63.200 -0.015 0.000 1.135 133 S HN 0.556 nan 8.310 nan 0.000 0.455 134 G N 1.786 110.587 108.800 0.002 0.000 2.481 134 G HA2 -0.176 3.784 3.960 0.000 0.000 0.328 134 G HA3 -0.176 3.784 3.960 0.000 0.000 0.328 134 G C 0.397 175.295 174.900 -0.004 0.000 0.890 134 G CA 0.464 45.568 45.100 0.007 0.000 0.833 134 G HN 0.896 nan 8.290 nan 0.000 0.509 135 G N -1.678 107.108 108.800 -0.024 0.000 2.542 135 G HA2 0.871 4.831 3.960 0.000 0.000 0.311 135 G HA3 0.871 4.831 3.960 0.000 0.000 0.311 135 G C -0.662 174.179 174.900 -0.098 0.000 1.298 135 G CA 0.111 45.179 45.100 -0.053 0.000 0.973 135 G HN 1.385 nan 8.290 nan 0.000 0.487 136 A N 1.045 123.775 122.820 -0.151 0.000 2.408 136 A HA 0.840 5.160 4.320 0.000 0.000 0.295 136 A C -0.454 176.934 177.584 -0.326 0.000 1.040 136 A CA -0.559 51.290 52.037 -0.312 0.000 0.707 136 A CB 1.722 20.460 19.000 -0.436 0.000 1.235 136 A HN 0.901 nan 8.150 nan 0.000 0.418 137 S N 0.682 116.174 115.700 -0.347 0.000 2.571 137 S HA 0.615 5.085 4.470 0.000 0.000 0.284 137 S C -0.641 173.771 174.600 -0.314 0.000 1.128 137 S CA -0.498 57.517 58.200 -0.308 0.000 0.970 137 S CB 1.718 64.784 63.200 -0.223 0.000 1.039 137 S HN 0.728 nan 8.310 nan 0.000 0.485 138 V N 3.258 122.973 119.914 -0.332 0.000 2.483 138 V HA 0.610 4.730 4.120 0.000 0.000 0.295 138 V C -0.365 175.696 176.094 -0.055 0.000 1.035 138 V CA -0.624 61.586 62.300 -0.150 0.000 0.896 138 V CB 1.614 33.432 31.823 -0.008 0.000 0.986 138 V HN 0.689 nan 8.190 nan 0.000 0.447 139 V N 2.946 122.935 119.914 0.126 0.000 2.604 139 V HA 0.487 4.607 4.120 0.000 0.000 0.305 139 V C -0.307 175.908 176.094 0.201 0.000 1.043 139 V CA -0.505 61.843 62.300 0.080 0.000 0.888 139 V CB 1.836 33.487 31.823 -0.286 0.000 0.995 139 V HN 0.965 nan 8.190 nan 0.000 0.429 140 c N 4.392 123.084 118.600 0.153 0.000 2.455 140 c HA 0.670 5.240 4.570 0.000 0.000 0.320 140 c C -0.413 173.693 174.090 0.027 0.000 1.226 140 c CA -0.566 55.801 56.329 0.062 0.000 1.569 140 c CB 0.647 43.112 42.510 -0.075 0.000 2.200 140 c HN 0.853 nan 8.230 nan 0.000 0.491 141 F N 5.406 125.489 119.950 0.222 0.000 2.359 141 F HA 0.388 4.916 4.527 0.000 0.000 0.369 141 F C 0.152 176.042 175.800 0.149 0.000 1.084 141 F CA -0.682 57.425 58.000 0.179 0.000 1.096 141 F CB 0.782 39.917 39.000 0.224 0.000 1.335 141 F HN 0.277 nan 8.300 nan 0.000 0.457 142 L N 4.719 126.160 121.223 0.365 0.000 2.312 142 L HA 0.334 4.675 4.340 0.000 0.000 0.287 142 L C -0.510 176.608 176.870 0.413 0.000 1.091 142 L CA -0.308 54.735 54.840 0.338 0.000 0.846 142 L CB -0.376 41.858 42.059 0.292 0.000 1.219 142 L HN 0.531 nan 8.230 nan 0.000 0.439 143 N N 2.597 121.466 118.700 0.282 0.000 2.384 143 N HA 0.244 4.984 4.740 0.000 0.000 0.301 143 N C -0.206 175.343 175.510 0.065 0.000 1.133 143 N CA -0.844 52.273 53.050 0.112 0.000 0.853 143 N CB 1.321 39.829 38.487 0.035 0.000 1.241 143 N HN 0.382 nan 8.380 nan 0.000 0.502 144 N N -0.275 118.355 118.700 -0.117 0.000 2.667 144 N HA -0.217 4.523 4.740 0.000 0.000 0.263 144 N C -1.260 174.258 175.510 0.014 0.000 1.038 144 N CA 0.720 53.709 53.050 -0.102 0.000 0.749 144 N CB -1.479 36.993 38.487 -0.026 0.000 0.892 144 N HN 0.451 nan 8.380 nan 0.000 0.546 145 F N -1.842 118.168 119.950 0.101 0.000 2.598 145 F HA 0.863 5.390 4.527 0.000 0.000 0.327 145 F C -0.355 175.604 175.800 0.266 0.000 1.057 145 F CA -1.719 56.315 58.000 0.055 0.000 0.957 145 F CB 1.319 40.170 39.000 -0.248 0.000 1.278 145 F HN 0.035 nan 8.300 nan 0.000 0.484 146 Y N 1.535 122.140 120.300 0.508 0.000 2.521 146 Y HA 0.476 5.026 4.550 0.000 0.000 0.332 146 Y C -2.897 173.349 175.900 0.576 0.000 1.121 146 Y CA -2.165 56.236 58.100 0.502 0.000 1.037 146 Y CB 2.516 41.169 38.460 0.322 0.000 1.330 146 Y HN 0.553 nan 8.280 nan 0.000 0.452 147 P HA 0.025 nan 4.420 nan 0.000 0.274 147 P C -0.328 176.894 177.300 -0.130 0.000 1.260 147 P CA 0.017 62.686 63.100 -0.719 0.000 0.793 147 P CB 0.858 32.227 31.700 -0.552 0.000 1.048 148 K N -0.562 119.530 120.400 -0.514 0.000 2.360 148 K HA -0.049 4.271 4.320 0.000 0.000 0.201 148 K C 0.003 176.555 176.600 -0.080 0.000 1.046 148 K CA 0.908 56.856 56.287 -0.565 0.000 0.945 148 K CB -0.400 31.261 32.500 -1.399 0.000 0.750 148 K HN 0.290 nan 8.250 nan 0.000 0.464 149 D N 1.580 121.932 120.400 -0.080 0.000 2.351 149 D HA 0.200 4.840 4.640 0.000 0.000 0.251 149 D C -0.226 176.099 176.300 0.041 0.000 1.137 149 D CA 0.140 54.114 54.000 -0.043 0.000 0.879 149 D CB 1.209 41.953 40.800 -0.094 0.000 1.181 149 D HN 0.091 nan 8.370 nan 0.000 0.448 150 I N 2.022 122.604 120.570 0.020 0.000 2.882 150 I HA 0.202 4.372 4.170 0.000 0.000 0.298 150 I C -1.687 174.455 176.117 0.043 0.000 1.462 150 I CA -0.532 60.747 61.300 -0.035 0.000 1.000 150 I CB 2.436 40.192 38.000 -0.406 0.000 1.340 150 I HN 0.307 nan 8.210 nan 0.000 0.462 151 N N 4.703 123.411 118.700 0.014 0.000 2.238 151 N HA 0.625 5.366 4.740 0.000 0.000 0.302 151 N C -1.993 173.527 175.510 0.017 0.000 1.072 151 N CA -0.188 52.891 53.050 0.049 0.000 0.792 151 N CB 2.883 41.386 38.487 0.026 0.000 1.425 151 N HN 0.441 nan 8.380 nan 0.000 0.478 152 V N 2.026 121.966 119.914 0.043 0.000 3.001 152 V HA 0.650 4.770 4.120 0.000 0.000 0.314 152 V C -1.163 174.922 176.094 -0.014 0.000 1.099 152 V CA -0.524 61.762 62.300 -0.022 0.000 0.989 152 V CB 1.958 33.771 31.823 -0.017 0.000 1.040 152 V HN 0.708 nan 8.190 nan 0.000 0.434 153 K N 3.735 124.064 120.400 -0.118 0.000 2.527 153 K HA 0.474 4.794 4.320 0.000 0.000 0.260 153 K C -2.194 174.296 176.600 -0.183 0.000 0.937 153 K CA -0.465 55.793 56.287 -0.049 0.000 0.826 153 K CB 2.551 35.035 32.500 -0.026 0.000 1.359 153 K HN 0.598 nan 8.250 nan 0.000 0.434 154 W N 1.619 122.926 121.300 0.012 0.000 2.656 154 W HA 0.441 5.101 4.660 0.000 0.000 0.327 154 W C -0.467 176.049 176.519 -0.006 0.000 1.041 154 W CA -0.538 56.816 57.345 0.016 0.000 1.229 154 W CB 1.772 31.251 29.460 0.032 0.000 1.397 154 W HN 0.158 nan 8.180 nan 0.000 0.479 155 K N 4.083 124.608 120.400 0.208 0.000 2.502 155 K HA 0.495 4.815 4.320 0.000 0.000 0.254 155 K C -0.934 175.664 176.600 -0.004 0.000 0.947 155 K CA -0.732 55.595 56.287 0.066 0.000 0.834 155 K CB 1.761 34.255 32.500 -0.010 0.000 1.112 155 K HN 0.382 nan 8.250 nan 0.000 0.427 156 I N 3.569 124.078 120.570 -0.102 0.000 2.307 156 I HA 0.081 4.251 4.170 0.000 0.000 0.287 156 I C -0.460 175.436 176.117 -0.368 0.000 1.054 156 I CA -0.237 60.861 61.300 -0.338 0.000 1.218 156 I CB 0.645 38.421 38.000 -0.374 0.000 1.398 156 I HN 0.640 nan 8.210 nan 0.000 0.475 157 D N 5.798 125.992 120.400 -0.342 0.000 2.848 157 D HA -0.169 4.471 4.640 0.000 0.000 0.245 157 D C 1.174 177.389 176.300 -0.142 0.000 1.122 157 D CA 1.306 55.174 54.000 -0.219 0.000 0.769 157 D CB -0.684 40.018 40.800 -0.163 0.000 1.025 157 D HN 1.092 nan 8.370 nan 0.000 0.423 158 G N -0.689 108.040 108.800 -0.119 0.000 2.353 158 G HA2 -0.380 3.580 3.960 0.000 0.000 0.258 158 G HA3 -0.380 3.580 3.960 0.000 0.000 0.258 158 G C 0.565 175.425 174.900 -0.067 0.000 1.013 158 G CA 0.842 45.895 45.100 -0.078 0.000 0.622 158 G HN 0.644 nan 8.290 nan 0.000 0.535 159 S N 0.570 116.217 115.700 -0.088 0.000 2.584 159 S HA 0.494 4.964 4.470 0.000 0.000 0.273 159 S C 0.098 174.672 174.600 -0.044 0.000 1.311 159 S CA -0.243 57.915 58.200 -0.069 0.000 1.034 159 S CB 1.975 65.117 63.200 -0.097 0.000 0.939 159 S HN 0.551 nan 8.310 nan 0.000 0.513 160 E N 1.234 121.426 120.200 -0.012 0.000 2.227 160 E HA 0.353 4.703 4.350 0.000 0.000 0.282 160 E C -0.383 176.238 176.600 0.035 0.000 1.015 160 E CA -0.690 55.726 56.400 0.027 0.000 0.823 160 E CB 0.635 30.353 29.700 0.029 0.000 1.081 160 E HN 0.312 nan 8.360 nan 0.000 0.396 161 R N 2.539 123.086 120.500 0.080 0.000 2.589 161 R HA 0.206 4.546 4.340 0.000 0.000 0.293 161 R C 0.110 176.461 176.300 0.084 0.000 0.963 161 R CA -0.169 55.969 56.100 0.063 0.000 0.905 161 R CB 1.239 31.570 30.300 0.052 0.000 1.144 161 R HN 0.560 nan 8.270 nan 0.000 0.459 162 Q N 1.295 121.124 119.800 0.049 0.000 2.342 162 Q HA 0.126 4.466 4.340 0.000 0.000 0.261 162 Q C -0.636 175.378 176.000 0.023 0.000 0.841 162 Q CA 0.268 56.103 55.803 0.052 0.000 0.969 162 Q CB 0.596 29.363 28.738 0.049 0.000 1.136 162 Q HN 0.722 nan 8.270 nan 0.000 0.528 163 N N -0.509 118.195 118.700 0.006 0.000 2.419 163 N HA 0.451 5.191 4.740 0.000 0.000 0.264 163 N C 0.684 176.171 175.510 -0.039 0.000 1.031 163 N CA 0.572 53.617 53.050 -0.008 0.000 0.951 163 N CB 1.426 39.913 38.487 0.000 0.000 1.101 163 N HN 0.114 nan 8.380 nan 0.000 0.488 164 G N 0.015 108.784 108.800 -0.052 0.000 2.229 164 G HA2 -0.223 3.737 3.960 0.000 0.000 0.189 164 G HA3 -0.223 3.737 3.960 0.000 0.000 0.189 164 G C -0.287 174.530 174.900 -0.139 0.000 1.000 164 G CA -0.076 44.971 45.100 -0.088 0.000 0.663 164 G HN 1.029 nan 8.290 nan 0.000 0.493 165 V N 2.269 122.101 119.914 -0.135 0.000 2.465 165 V HA 0.816 4.936 4.120 0.000 0.000 0.279 165 V C -0.254 175.799 176.094 -0.068 0.000 1.045 165 V CA -0.955 61.245 62.300 -0.168 0.000 0.938 165 V CB 1.257 32.973 31.823 -0.178 0.000 0.986 165 V HN 0.258 nan 8.190 nan 0.000 0.467 166 L N 5.677 126.855 121.223 -0.076 0.000 2.356 166 L HA 0.626 4.966 4.340 0.000 0.000 0.277 166 L C -0.414 176.417 176.870 -0.065 0.000 0.996 166 L CA -0.323 54.492 54.840 -0.042 0.000 0.822 166 L CB 1.369 43.403 42.059 -0.042 0.000 1.256 166 L HN 0.758 nan 8.230 nan 0.000 0.413 167 N N 0.928 119.570 118.700 -0.098 0.000 2.361 167 N HA 0.648 5.388 4.740 0.000 0.000 0.302 167 N C -0.741 174.478 175.510 -0.485 0.000 1.074 167 N CA -0.226 52.621 53.050 -0.339 0.000 0.850 167 N CB 2.211 40.409 38.487 -0.481 0.000 1.228 167 N HN 0.565 nan 8.380 nan 0.000 0.491 168 S N 0.819 116.147 115.700 -0.621 0.000 2.570 168 S HA 0.683 5.153 4.470 0.000 0.000 0.286 168 S C -1.801 172.514 174.600 -0.475 0.000 1.099 168 S CA -0.651 57.351 58.200 -0.330 0.000 0.913 168 S CB 0.709 63.866 63.200 -0.072 0.000 1.085 168 S HN 0.458 nan 8.310 nan 0.000 0.480 169 W N 1.710 123.087 121.300 0.129 0.000 3.033 169 W HA 0.422 5.082 4.660 0.000 0.000 0.336 169 W C -0.153 176.432 176.519 0.110 0.000 1.173 169 W CA -0.754 56.679 57.345 0.146 0.000 1.185 169 W CB 1.557 31.115 29.460 0.164 0.000 1.425 169 W HN 0.803 nan 8.180 nan 0.000 0.536 170 T N -1.622 113.122 114.554 0.316 0.000 2.952 170 T HA 0.328 4.678 4.350 0.000 0.000 0.286 170 T C -0.192 174.610 174.700 0.171 0.000 1.024 170 T CA -0.609 61.591 62.100 0.168 0.000 1.029 170 T CB 2.216 71.112 68.868 0.046 0.000 1.094 170 T HN 0.176 nan 8.240 nan 0.000 0.515 171 D N 0.901 121.353 120.400 0.087 0.000 2.360 171 D HA 0.079 4.719 4.640 0.000 0.000 0.242 171 D C 0.372 176.603 176.300 -0.115 0.000 1.184 171 D CA -0.039 53.994 54.000 0.056 0.000 0.930 171 D CB 0.702 41.526 40.800 0.039 0.000 1.161 171 D HN 0.616 nan 8.370 nan 0.000 0.447 172 Q N 1.007 120.666 119.800 -0.236 0.000 2.304 172 Q HA -0.090 4.250 4.340 0.000 0.000 0.301 172 Q C -0.347 175.473 176.000 -0.301 0.000 1.063 172 Q CA -0.014 55.454 55.803 -0.559 0.000 0.947 172 Q CB 0.555 29.052 28.738 -0.402 0.000 1.201 172 Q HN 0.285 nan 8.270 nan 0.000 0.389 173 D N 1.326 121.531 120.400 -0.324 0.000 2.458 173 D HA -0.065 4.575 4.640 0.000 0.000 0.243 173 D C 0.639 176.862 176.300 -0.129 0.000 1.146 173 D CA 0.423 54.309 54.000 -0.189 0.000 0.877 173 D CB 0.897 41.589 40.800 -0.179 0.000 1.176 173 D HN 0.564 nan 8.370 nan 0.000 0.461 174 S N 3.134 118.783 115.700 -0.084 0.000 2.584 174 S HA -0.089 4.381 4.470 0.000 0.000 0.240 174 S C 1.269 175.842 174.600 -0.046 0.000 0.975 174 S CA 0.680 58.850 58.200 -0.050 0.000 0.949 174 S CB 0.177 63.358 63.200 -0.031 0.000 0.761 174 S HN 0.515 nan 8.310 nan 0.000 0.536 175 K N 0.780 121.143 120.400 -0.063 0.000 2.354 175 K HA 0.064 4.384 4.320 0.000 0.000 0.210 175 K C 1.134 177.696 176.600 -0.063 0.000 1.184 175 K CA 0.986 57.242 56.287 -0.053 0.000 0.880 175 K CB -0.009 32.463 32.500 -0.048 0.000 1.328 175 K HN 0.456 nan 8.250 nan 0.000 0.466 176 D N -0.368 119.984 120.400 -0.080 0.000 2.367 176 D HA 0.029 4.669 4.640 0.000 0.000 0.207 176 D C 0.081 176.309 176.300 -0.120 0.000 1.034 176 D CA 0.279 54.228 54.000 -0.086 0.000 0.861 176 D CB 0.429 41.184 40.800 -0.074 0.000 0.943 176 D HN -0.033 nan 8.370 nan 0.000 0.515 177 S N -1.113 114.502 115.700 -0.142 0.000 3.490 177 S HA -0.198 4.272 4.470 0.000 0.000 0.301 177 S C 0.725 175.203 174.600 -0.202 0.000 1.233 177 S CA 1.019 59.114 58.200 -0.174 0.000 0.914 177 S CB -2.723 60.391 63.200 -0.144 0.000 1.047 177 S HN 0.863 nan 8.310 nan 0.000 0.602 178 T N -1.725 112.710 114.554 -0.198 0.000 2.920 178 T HA 0.753 5.103 4.350 0.000 0.000 0.292 178 T C -0.281 174.194 174.700 -0.375 0.000 1.093 178 T CA -0.433 61.620 62.100 -0.078 0.000 0.944 178 T CB 0.714 69.552 68.868 -0.050 0.000 1.605 178 T HN 0.202 nan 8.240 nan 0.000 0.590 179 Y N -1.266 118.838 120.300 -0.326 0.000 2.562 179 Y HA 0.636 5.186 4.550 0.000 0.000 0.345 179 Y C -0.213 175.106 175.900 -0.968 0.000 1.045 179 Y CA -0.927 56.862 58.100 -0.518 0.000 1.028 179 Y CB 2.739 40.967 38.460 -0.388 0.000 1.297 179 Y HN 0.748 nan 8.280 nan 0.000 0.463 180 S N 2.671 118.170 115.700 -0.335 0.000 2.547 180 S HA 0.753 5.223 4.470 0.000 0.000 0.281 180 S C -1.053 173.626 174.600 0.132 0.000 1.118 180 S CA -0.822 57.269 58.200 -0.182 0.000 0.947 180 S CB 1.298 64.422 63.200 -0.127 0.000 1.053 180 S HN 0.613 nan 8.310 nan 0.000 0.482 181 M N 1.111 120.887 119.600 0.293 0.000 2.591 181 M HA 0.860 5.340 4.480 0.000 0.000 0.306 181 M C -0.716 175.649 176.300 0.107 0.000 1.190 181 M CA -0.422 54.957 55.300 0.133 0.000 0.889 181 M CB 2.213 34.920 32.600 0.178 0.000 1.728 181 M HN 0.381 nan 8.290 nan 0.000 0.458 182 S N 1.372 117.038 115.700 -0.057 0.000 2.647 182 S HA 0.707 5.177 4.470 0.000 0.000 0.300 182 S C -1.477 173.109 174.600 -0.023 0.000 1.129 182 S CA -0.506 57.773 58.200 0.131 0.000 1.029 182 S CB 1.328 64.705 63.200 0.296 0.000 1.007 182 S HN 0.944 nan 8.310 nan 0.000 0.484 183 S N 2.983 118.733 115.700 0.085 0.000 2.473 183 S HA 0.749 5.219 4.470 0.000 0.000 0.307 183 S C -0.654 174.088 174.600 0.236 0.000 1.094 183 S CA -0.355 57.944 58.200 0.166 0.000 1.070 183 S CB 1.404 64.827 63.200 0.372 0.000 1.019 183 S HN 0.928 nan 8.310 nan 0.000 0.480 184 T N 4.454 119.036 114.554 0.047 0.000 2.881 184 T HA 0.528 4.878 4.350 0.000 0.000 0.291 184 T C -1.206 173.272 174.700 -0.370 0.000 0.990 184 T CA -0.697 61.331 62.100 -0.120 0.000 0.976 184 T CB 0.995 69.788 68.868 -0.124 0.000 0.970 184 T HN 0.521 nan 8.240 nan 0.000 0.438 185 L N 5.392 126.164 121.223 -0.751 0.000 2.260 185 L HA 0.630 4.970 4.340 0.000 0.000 0.289 185 L C -0.043 176.542 176.870 -0.475 0.000 1.057 185 L CA 0.360 54.697 54.840 -0.838 0.000 0.811 185 L CB 0.904 42.100 42.059 -1.437 0.000 1.184 185 L HN 0.816 nan 8.230 nan 0.000 0.429 186 T N 6.307 120.671 114.554 -0.317 0.000 2.895 186 T HA 0.834 5.184 4.350 0.000 0.000 0.283 186 T C -0.665 173.937 174.700 -0.162 0.000 1.014 186 T CA -0.378 61.590 62.100 -0.220 0.000 1.037 186 T CB 1.502 70.276 68.868 -0.157 0.000 1.006 186 T HN 0.601 nan 8.240 nan 0.000 0.468 187 L N -1.230 119.916 121.223 -0.128 0.000 3.119 187 L HA 0.746 5.086 4.340 0.000 0.000 0.283 187 L C -0.135 176.713 176.870 -0.038 0.000 1.028 187 L CA -1.251 53.554 54.840 -0.059 0.000 0.975 187 L CB 0.672 42.721 42.059 -0.017 0.000 1.543 187 L HN 0.639 nan 8.230 nan 0.000 0.390 188 T N -2.566 111.994 114.554 0.011 0.000 2.904 188 T HA 0.335 4.685 4.350 0.000 0.000 0.290 188 T C 0.757 175.500 174.700 0.072 0.000 1.018 188 T CA 0.174 62.289 62.100 0.025 0.000 1.075 188 T CB 1.193 70.080 68.868 0.030 0.000 0.986 188 T HN 0.987 nan 8.240 nan 0.000 0.523 189 K N 0.690 121.129 120.400 0.066 0.000 2.147 189 K HA -0.139 4.181 4.320 0.000 0.000 0.205 189 K C 1.157 177.832 176.600 0.125 0.000 1.049 189 K CA 1.566 57.927 56.287 0.123 0.000 0.936 189 K CB -0.206 32.344 32.500 0.082 0.000 0.722 189 K HN 0.659 nan 8.250 nan 0.000 0.446 190 D N 0.642 121.090 120.400 0.079 0.000 2.310 190 D HA -0.121 4.519 4.640 0.000 0.000 0.212 190 D C 1.175 177.518 176.300 0.072 0.000 0.965 190 D CA 1.018 55.053 54.000 0.059 0.000 0.879 190 D CB 0.240 41.063 40.800 0.039 0.000 0.921 190 D HN 0.496 nan 8.370 nan 0.000 0.510 191 E N -0.360 119.911 120.200 0.118 0.000 2.083 191 E HA -0.072 4.278 4.350 0.000 0.000 0.193 191 E C 1.806 178.557 176.600 0.252 0.000 0.950 191 E CA -0.240 56.257 56.400 0.162 0.000 0.849 191 E CB -0.318 29.487 29.700 0.175 0.000 0.827 191 E HN 0.060 nan 8.360 nan 0.000 0.465 192 Y N 2.643 123.028 120.300 0.142 0.000 2.172 192 Y HA -0.296 4.254 4.550 0.000 0.000 0.280 192 Y C 1.358 177.399 175.900 0.235 0.000 1.209 192 Y CA 1.946 60.157 58.100 0.186 0.000 1.171 192 Y CB -0.096 38.375 38.460 0.018 0.000 0.965 192 Y HN 0.047 nan 8.280 nan 0.000 0.520 193 E N -0.798 119.408 120.200 0.010 0.000 2.476 193 E HA 0.037 4.387 4.350 0.000 0.000 0.191 193 E C 1.731 178.282 176.600 -0.083 0.000 1.064 193 E CA -0.026 56.309 56.400 -0.109 0.000 0.866 193 E CB 0.108 29.782 29.700 -0.043 0.000 0.952 193 E HN 0.516 nan 8.360 nan 0.000 0.492 194 R N -0.112 120.337 120.500 -0.085 0.000 2.265 194 R HA 0.136 4.476 4.340 0.000 0.000 0.194 194 R C 0.456 176.519 176.300 -0.396 0.000 0.931 194 R CA 0.343 56.302 56.100 -0.235 0.000 1.032 194 R CB 0.461 30.583 30.300 -0.297 0.000 0.980 194 R HN 0.134 nan 8.270 nan 0.000 0.497 195 H N -0.691 118.363 119.070 -0.026 0.000 2.621 195 H HA 0.213 4.770 4.556 0.000 0.000 0.360 195 H C 0.139 175.365 175.328 -0.169 0.000 1.163 195 H CA -0.654 55.324 56.048 -0.117 0.000 1.194 195 H CB 2.046 31.708 29.762 -0.166 0.000 1.649 195 H HN -0.073 nan 8.280 nan 0.000 0.532 196 N N 0.676 119.306 118.700 -0.117 0.000 2.531 196 N HA -0.025 4.715 4.740 0.000 0.000 0.223 196 N C -0.215 175.126 175.510 -0.283 0.000 1.023 196 N CA 0.199 53.168 53.050 -0.136 0.000 1.124 196 N CB 0.406 38.841 38.487 -0.088 0.000 1.427 196 N HN 0.353 nan 8.380 nan 0.000 0.558 197 S N 0.493 115.986 115.700 -0.345 0.000 2.528 197 S HA 0.273 4.743 4.470 0.000 0.000 0.277 197 S C -1.075 173.130 174.600 -0.658 0.000 1.297 197 S CA -0.089 57.876 58.200 -0.392 0.000 1.052 197 S CB 0.251 63.312 63.200 -0.232 0.000 0.917 197 S HN 0.246 nan 8.310 nan 0.000 0.492 198 Y N 0.941 120.970 120.300 -0.451 0.000 2.326 198 Y HA 0.515 5.065 4.550 0.000 0.000 0.329 198 Y C 0.457 176.237 175.900 -0.199 0.000 0.973 198 Y CA -0.553 57.368 58.100 -0.297 0.000 1.162 198 Y CB 2.180 40.395 38.460 -0.408 0.000 1.147 198 Y HN 0.592 nan 8.280 nan 0.000 0.456 199 T N 3.133 117.732 114.554 0.074 0.000 2.971 199 T HA 0.505 4.855 4.350 0.000 0.000 0.304 199 T C -1.143 173.483 174.700 -0.125 0.000 1.038 199 T CA -0.574 61.522 62.100 -0.006 0.000 1.007 199 T CB 0.238 69.071 68.868 -0.057 0.000 1.055 199 T HN 0.847 nan 8.240 nan 0.000 0.451 200 c N 4.383 122.748 118.600 -0.393 0.000 2.355 200 c HA 0.822 5.392 4.570 0.000 0.000 0.332 200 c C -0.208 173.620 174.090 -0.437 0.000 1.255 200 c CA -0.537 55.307 56.329 -0.808 0.000 1.792 200 c CB 0.142 41.690 42.510 -1.604 0.000 2.300 200 c HN 0.947 nan 8.230 nan 0.000 0.515 201 E N 2.533 122.520 120.200 -0.355 0.000 2.158 201 E HA 0.583 4.933 4.350 0.000 0.000 0.271 201 E C -0.496 176.001 176.600 -0.172 0.000 0.911 201 E CA -0.304 55.975 56.400 -0.201 0.000 0.767 201 E CB 1.969 31.592 29.700 -0.129 0.000 1.120 201 E HN 0.950 nan 8.360 nan 0.000 0.405 202 A N 2.800 125.542 122.820 -0.130 0.000 2.276 202 A HA 0.487 4.807 4.320 0.000 0.000 0.316 202 A C -0.311 177.233 177.584 -0.068 0.000 1.229 202 A CA -0.557 51.417 52.037 -0.105 0.000 0.851 202 A CB 0.746 19.683 19.000 -0.104 0.000 1.165 202 A HN 0.499 nan 8.150 nan 0.000 0.513 203 T N 2.613 117.134 114.554 -0.055 0.000 2.772 203 T HA 0.511 4.861 4.350 0.000 0.000 0.288 203 T C -0.643 174.058 174.700 0.002 0.000 0.994 203 T CA -0.054 62.031 62.100 -0.026 0.000 0.951 203 T CB 0.428 69.280 68.868 -0.027 0.000 0.933 203 T HN 0.765 nan 8.240 nan 0.000 0.447 204 H N 1.589 120.589 119.070 -0.117 0.000 2.731 204 H HA 0.444 5.000 4.556 0.000 0.000 0.368 204 H C 1.052 176.332 175.328 -0.081 0.000 1.168 204 H CA -1.159 54.805 56.048 -0.139 0.000 1.181 204 H CB 1.634 31.291 29.762 -0.175 0.000 1.743 204 H HN 0.319 nan 8.280 nan 0.000 0.547 205 K N 1.043 120.959 120.400 -0.808 0.000 2.362 205 K HA -0.097 4.223 4.320 0.000 0.000 0.202 205 K C 0.415 176.799 176.600 -0.360 0.000 1.045 205 K CA 1.686 57.648 56.287 -0.542 0.000 0.936 205 K CB -0.470 31.691 32.500 -0.564 0.000 0.747 205 K HN 0.763 nan 8.250 nan 0.000 0.467 206 T N -1.502 112.851 114.554 -0.334 0.000 3.434 206 T HA 0.165 4.515 4.350 0.000 0.000 0.249 206 T C 0.354 175.048 174.700 -0.010 0.000 1.050 206 T CA -0.194 61.875 62.100 -0.052 0.000 0.952 206 T CB -0.178 68.770 68.868 0.135 0.000 1.046 206 T HN 0.116 nan 8.240 nan 0.000 0.590 207 S N -0.218 115.456 115.700 -0.043 0.000 2.707 207 S HA 0.349 4.819 4.470 0.000 0.000 0.270 207 S C 0.647 175.229 174.600 -0.029 0.000 1.031 207 S CA 0.002 58.190 58.200 -0.019 0.000 0.866 207 S CB 0.562 63.766 63.200 0.006 0.000 1.114 207 S HN 0.430 nan 8.310 nan 0.000 0.465 208 T N -0.364 114.177 114.554 -0.020 0.000 3.014 208 T HA 0.323 4.673 4.350 0.000 0.000 0.250 208 T C 0.673 175.362 174.700 -0.018 0.000 1.060 208 T CA 0.748 62.835 62.100 -0.022 0.000 1.040 208 T CB -0.307 68.550 68.868 -0.018 0.000 0.971 208 T HN 1.077 nan 8.240 nan 0.000 0.497 209 S N 3.059 118.751 115.700 -0.013 0.000 2.437 209 S HA 0.648 5.118 4.470 0.000 0.000 0.305 209 S C -2.841 171.752 174.600 -0.012 0.000 1.109 209 S CA -1.512 56.681 58.200 -0.013 0.000 1.099 209 S CB 1.417 64.611 63.200 -0.009 0.000 1.004 209 S HN 0.202 nan 8.310 nan 0.000 0.475 210 P HA 0.350 nan 4.420 nan 0.000 0.277 210 P C -0.428 176.857 177.300 -0.026 0.000 1.240 210 P CA -0.638 62.447 63.100 -0.025 0.000 0.798 210 P CB 0.600 32.276 31.700 -0.039 0.000 0.979 211 I N 1.220 121.774 120.570 -0.026 0.000 2.588 211 I HA 0.127 4.297 4.170 0.000 0.000 0.283 211 I C 0.191 176.279 176.117 -0.048 0.000 1.119 211 I CA -0.326 60.960 61.300 -0.024 0.000 1.419 211 I CB 0.722 38.713 38.000 -0.015 0.000 1.394 211 I HN 0.017 nan 8.210 nan 0.000 0.562 212 V N 6.889 126.778 119.914 -0.043 0.000 2.419 212 V HA 0.286 4.406 4.120 0.000 0.000 0.287 212 V C -0.129 175.936 176.094 -0.049 0.000 1.017 212 V CA -0.849 61.415 62.300 -0.059 0.000 0.844 212 V CB 1.374 33.167 31.823 -0.051 0.000 1.011 212 V HN 0.568 nan 8.190 nan 0.000 0.429 213 K N 2.824 123.185 120.400 -0.065 0.000 2.213 213 K HA 0.724 5.044 4.320 0.000 0.000 0.270 213 K C -0.216 176.375 176.600 -0.015 0.000 1.002 213 K CA -0.026 56.238 56.287 -0.038 0.000 0.868 213 K CB 2.003 34.472 32.500 -0.051 0.000 1.093 213 K HN 0.700 nan 8.250 nan 0.000 0.454 214 S N 3.166 118.887 115.700 0.034 0.000 2.588 214 S HA 0.811 5.281 4.470 0.000 0.000 0.275 214 S C -1.488 173.218 174.600 0.177 0.000 1.130 214 S CA -0.788 57.451 58.200 0.066 0.000 0.855 214 S CB 0.804 64.000 63.200 -0.006 0.000 1.116 214 S HN 0.448 nan 8.310 nan 0.000 0.472 215 F N 0.773 120.773 119.950 0.082 0.000 2.631 215 F HA 0.687 5.214 4.527 0.000 0.000 0.308 215 F C -1.470 174.413 175.800 0.138 0.000 1.097 215 F CA -0.905 57.150 58.000 0.092 0.000 0.952 215 F CB 1.054 40.109 39.000 0.093 0.000 1.307 215 F HN 0.599 nan 8.300 nan 0.000 0.450 216 N N 2.608 121.425 118.700 0.196 0.000 2.443 216 N HA 0.326 5.066 4.740 0.000 0.000 0.269 216 N C 0.359 176.015 175.510 0.243 0.000 0.985 216 N CA -0.948 52.143 53.050 0.069 0.000 0.921 216 N CB 2.235 40.744 38.487 0.038 0.000 1.195 216 N HN 0.726 nan 8.380 nan 0.000 0.492 217 R N 1.926 122.563 120.500 0.227 0.000 2.185 217 R HA -0.179 4.161 4.340 0.000 0.000 0.247 217 R C 1.160 177.540 176.300 0.133 0.000 1.159 217 R CA 1.386 57.640 56.100 0.256 0.000 0.988 217 R CB -0.078 30.275 30.300 0.089 0.000 0.871 217 R HN 0.640 nan 8.270 nan 0.000 0.458 218 N N 0.142 118.890 118.700 0.080 0.000 2.413 218 N HA -0.086 4.655 4.740 0.000 0.000 0.207 218 N C -0.394 175.154 175.510 0.063 0.000 1.206 218 N CA 0.595 53.674 53.050 0.049 0.000 0.832 218 N CB 0.449 38.948 38.487 0.020 0.000 1.037 218 N HN 0.421 nan 8.380 nan 0.000 0.467 219 E N -1.001 119.259 120.200 0.101 0.000 2.703 219 E HA 0.198 4.548 4.350 0.000 0.000 0.214 219 E C -0.510 176.149 176.600 0.099 0.000 0.944 219 E CA -0.351 56.103 56.400 0.091 0.000 1.299 219 E CB 0.420 30.176 29.700 0.095 0.000 1.189 219 E HN 0.244 nan 8.360 nan 0.000 0.597 220 C N 0.000 119.371 119.300 0.119 0.000 2.653 220 C HA 0.000 4.460 4.460 0.000 0.000 0.325 220 C CA 0.000 59.072 59.018 0.090 0.000 1.963 220 C CB 0.000 27.807 27.740 0.111 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568