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 2qoa_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.338 175.328 0.017 0.000 0.993 4 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 4 H CB 0.000 29.768 29.762 0.011 0.000 1.292 5 W N 2.118 123.455 121.300 0.061 0.000 2.148 5 W HA 0.510 5.197 4.660 0.045 0.000 0.347 5 W C -0.256 176.299 176.519 0.059 0.000 1.288 5 W CA 0.533 57.907 57.345 0.047 0.000 1.252 5 W CB -0.429 28.964 29.460 -0.112 0.000 1.156 5 W HN 0.767 nan 8.180 nan 0.000 0.580 6 G N 1.288 110.271 108.800 0.306 0.000 2.604 6 G HA2 0.364 4.327 3.960 0.005 0.000 0.242 6 G HA3 0.364 4.327 3.960 0.005 0.000 0.242 6 G C -1.794 173.086 174.900 -0.033 0.000 1.208 6 G CA -0.713 44.331 45.100 -0.094 0.000 0.912 6 G HN 0.469 nan 8.290 nan 0.000 0.502 7 Y N 0.863 121.136 120.300 -0.044 0.000 2.707 7 Y HA 0.470 5.015 4.550 -0.008 0.000 0.249 7 Y C 1.486 177.316 175.900 -0.117 0.000 1.166 7 Y CA -0.188 57.892 58.100 -0.034 0.000 1.184 7 Y CB 1.034 39.460 38.460 -0.057 0.000 1.240 7 Y HN 0.657 nan 8.280 nan 0.000 0.547 8 G N 0.098 108.887 108.800 -0.018 0.000 2.588 8 G HA2 0.145 4.108 3.960 0.005 0.000 0.281 8 G HA3 0.145 4.108 3.960 0.005 0.000 0.281 8 G C 0.826 175.701 174.900 -0.042 0.000 1.236 8 G CA -0.338 44.751 45.100 -0.019 0.000 0.969 8 G HN 0.111 nan 8.290 nan 0.000 0.504 9 K N -0.996 119.348 120.400 -0.093 0.000 2.147 9 K HA -0.088 4.235 4.320 0.005 0.000 0.205 9 K C 1.800 178.212 176.600 -0.313 0.000 1.049 9 K CA 1.701 57.843 56.287 -0.241 0.000 0.936 9 K CB -0.264 31.997 32.500 -0.397 0.000 0.722 9 K HN 0.634 nan 8.250 nan 0.000 0.446 10 H N -1.238 117.796 119.070 -0.060 0.000 2.586 10 H HA 0.209 4.767 4.556 0.003 0.000 0.273 10 H C 0.132 175.117 175.328 -0.573 0.000 0.997 10 H CA 0.580 56.462 56.048 -0.277 0.000 1.177 10 H CB 0.273 29.923 29.762 -0.186 0.000 1.471 10 H HN 0.354 nan 8.280 nan 0.000 0.538 11 N N -0.446 118.160 118.700 -0.156 0.000 2.142 11 N HA 0.096 4.839 4.740 0.005 0.000 0.233 11 N C 0.648 176.274 175.510 0.193 0.000 1.335 11 N CA 0.208 53.238 53.050 -0.034 0.000 0.837 11 N CB -0.063 38.427 38.487 0.006 0.000 1.238 11 N HN 0.168 nan 8.380 nan 0.000 0.501 12 G N 1.410 110.266 108.800 0.094 0.000 2.553 12 G HA2 0.301 4.265 3.960 0.005 0.000 0.278 12 G HA3 0.301 4.265 3.960 0.005 0.000 0.278 12 G C -1.481 172.995 174.900 -0.707 0.000 1.349 12 G CA -1.068 43.957 45.100 -0.125 0.000 1.037 12 G HN -0.074 nan 8.290 nan 0.000 0.508 13 P HA -0.126 nan 4.420 nan 0.000 0.217 13 P C 1.530 178.350 177.300 -0.799 0.000 1.148 13 P CA 1.144 63.209 63.100 -1.725 0.000 0.834 13 P CB 0.238 31.290 31.700 -1.082 0.000 0.783 14 E N -2.071 117.851 120.200 -0.464 0.000 2.482 14 E HA -0.119 4.234 4.350 0.005 0.000 0.196 14 E C 1.481 177.958 176.600 -0.205 0.000 1.047 14 E CA 0.830 57.058 56.400 -0.287 0.000 0.869 14 E CB -0.419 29.096 29.700 -0.310 0.000 0.836 14 E HN 0.551 nan 8.360 nan 0.000 0.520 15 H N -1.936 117.086 119.070 -0.080 0.000 2.639 15 H HA 0.009 4.569 4.556 0.007 0.000 0.267 15 H C 1.392 176.793 175.328 0.121 0.000 0.958 15 H CA -0.020 56.041 56.048 0.023 0.000 1.221 15 H CB 0.164 29.949 29.762 0.039 0.000 1.446 15 H HN 0.200 nan 8.280 nan 0.000 0.512 16 W N 2.037 123.418 121.300 0.136 0.000 2.325 16 W HA -0.190 4.474 4.660 0.006 0.000 0.299 16 W C 2.473 179.073 176.519 0.135 0.000 1.215 16 W CA 1.563 58.995 57.345 0.146 0.000 1.244 16 W CB -1.385 28.110 29.460 0.058 0.000 1.140 16 W HN 0.580 nan 8.180 nan 0.000 0.523 17 H N -0.642 118.604 119.070 0.292 0.000 2.489 17 H HA -0.054 4.505 4.556 0.006 0.000 0.295 17 H C 1.806 177.196 175.328 0.104 0.000 1.082 17 H CA 1.933 58.086 56.048 0.174 0.000 1.295 17 H CB -0.685 29.131 29.762 0.091 0.000 1.380 17 H HN 0.053 nan 8.280 nan 0.000 0.548 18 K N -0.026 120.049 120.400 -0.543 0.000 2.148 18 K HA -0.094 4.229 4.320 0.005 0.000 0.204 18 K C 1.025 177.492 176.600 -0.221 0.000 1.050 18 K CA 1.479 57.541 56.287 -0.376 0.000 0.942 18 K CB 0.207 32.503 32.500 -0.340 0.000 0.724 18 K HN 0.512 nan 8.250 nan 0.000 0.446 19 D N -1.072 119.168 120.400 -0.268 0.000 2.423 19 D HA 0.055 4.698 4.640 0.005 0.000 0.208 19 D C -0.435 175.351 176.300 -0.856 0.000 1.068 19 D CA 0.466 54.131 54.000 -0.559 0.000 0.860 19 D CB 0.619 40.980 40.800 -0.730 0.000 0.992 19 D HN 0.029 nan 8.370 nan 0.000 0.504 20 F N 1.370 121.315 119.950 -0.009 0.000 2.660 20 F HA 0.262 4.792 4.527 0.003 0.000 0.352 20 F C -1.753 174.076 175.800 0.047 0.000 1.257 20 F CA -1.938 56.057 58.000 -0.008 0.000 1.200 20 F CB 1.662 40.617 39.000 -0.075 0.000 1.473 20 F HN -0.236 nan 8.300 nan 0.000 0.561 21 P HA -0.218 nan 4.420 nan 0.000 0.220 21 P C 1.813 179.198 177.300 0.142 0.000 1.144 21 P CA 1.170 64.355 63.100 0.141 0.000 0.800 21 P CB 0.622 32.371 31.700 0.081 0.000 0.772 22 I N 0.168 120.821 120.570 0.140 0.000 3.083 22 I HA -0.091 4.082 4.170 0.005 0.000 0.273 22 I C 2.114 178.303 176.117 0.121 0.000 1.297 22 I CA 0.258 61.625 61.300 0.111 0.000 1.452 22 I CB -0.999 37.058 38.000 0.095 0.000 1.078 22 I HN -0.142 nan 8.210 nan 0.000 0.484 23 A N -0.151 122.770 122.820 0.169 0.000 2.070 23 A HA -0.170 4.153 4.320 0.005 0.000 0.220 23 A C 1.992 179.649 177.584 0.121 0.000 1.159 23 A CA 1.324 53.469 52.037 0.181 0.000 0.656 23 A CB -0.442 18.728 19.000 0.284 0.000 0.800 23 A HN 0.491 nan 8.150 nan 0.000 0.453 24 K N 0.024 120.482 120.400 0.096 0.000 2.576 24 K HA 0.253 4.577 4.320 0.005 0.000 0.209 24 K C 0.848 177.474 176.600 0.044 0.000 1.049 24 K CA 0.039 56.352 56.287 0.043 0.000 1.140 24 K CB 0.595 33.099 32.500 0.006 0.000 0.871 24 K HN 0.382 nan 8.250 nan 0.000 0.479 25 G N 0.786 109.623 108.800 0.061 0.000 2.570 25 G HA2 -0.032 3.931 3.960 0.005 0.000 0.276 25 G HA3 -0.032 3.931 3.960 0.005 0.000 0.276 25 G C 0.539 175.470 174.900 0.053 0.000 1.346 25 G CA -0.324 44.810 45.100 0.057 0.000 1.034 25 G HN 0.118 nan 8.290 nan 0.000 0.512 26 E N -0.594 119.639 120.200 0.055 0.000 2.442 26 E HA -0.001 4.352 4.350 0.005 0.000 0.195 26 E C 1.160 177.806 176.600 0.077 0.000 1.030 26 E CA 0.298 56.731 56.400 0.055 0.000 0.869 26 E CB 0.300 30.029 29.700 0.048 0.000 0.857 26 E HN 0.641 nan 8.360 nan 0.000 0.505 27 R N 0.380 120.938 120.500 0.096 0.000 2.638 27 R HA 0.272 4.615 4.340 0.005 0.000 0.269 27 R C -0.171 176.230 176.300 0.168 0.000 1.393 27 R CA -0.413 55.772 56.100 0.142 0.000 1.531 27 R CB 0.323 30.710 30.300 0.144 0.000 1.327 27 R HN -0.235 nan 8.270 nan 0.000 0.709 28 Q N 0.896 120.779 119.800 0.139 0.000 2.260 28 Q HA 0.427 4.770 4.340 0.005 0.000 0.242 28 Q C -0.429 175.661 176.000 0.150 0.000 0.932 28 Q CA -0.179 55.706 55.803 0.136 0.000 0.891 28 Q CB 2.147 30.942 28.738 0.095 0.000 1.222 28 Q HN 0.370 nan 8.270 nan 0.000 0.453 29 S N 1.911 117.691 115.700 0.134 0.000 2.599 29 S HA 0.653 5.126 4.470 0.005 0.000 0.294 29 S C -2.349 172.214 174.600 -0.061 0.000 1.094 29 S CA -1.119 57.093 58.200 0.019 0.000 0.931 29 S CB 2.098 65.292 63.200 -0.010 0.000 1.093 29 S HN 0.450 nan 8.310 nan 0.000 0.488 30 P HA 0.495 nan 4.420 nan 0.000 0.293 30 P C -0.955 176.151 177.300 -0.324 0.000 1.304 30 P CA -0.405 62.323 63.100 -0.620 0.000 0.767 30 P CB 0.555 31.713 31.700 -0.903 0.000 1.247 31 V N -4.443 115.273 119.914 -0.330 0.000 3.159 31 V HA 0.555 4.678 4.120 0.005 0.000 0.308 31 V C -0.885 175.129 176.094 -0.132 0.000 1.190 31 V CA -1.086 61.085 62.300 -0.215 0.000 1.037 31 V CB 1.466 33.070 31.823 -0.365 0.000 1.060 31 V HN 0.439 nan 8.190 nan 0.000 0.437 32 D N 0.849 121.173 120.400 -0.126 0.000 2.304 32 D HA 0.448 5.091 4.640 0.005 0.000 0.250 32 D C -0.388 175.814 176.300 -0.163 0.000 1.107 32 D CA -0.150 53.789 54.000 -0.102 0.000 0.885 32 D CB 1.022 41.769 40.800 -0.090 0.000 1.192 32 D HN 0.657 nan 8.370 nan 0.000 0.436 33 I N 3.552 124.005 120.570 -0.195 0.000 2.310 33 I HA 0.113 4.286 4.170 0.005 0.000 0.287 33 I C 0.174 176.076 176.117 -0.357 0.000 1.073 33 I CA -0.494 60.591 61.300 -0.358 0.000 1.216 33 I CB 0.860 38.503 38.000 -0.595 0.000 1.415 33 I HN 0.367 nan 8.210 nan 0.000 0.480 34 D N 5.690 125.944 120.400 -0.245 0.000 2.374 34 D HA -0.005 4.638 4.640 0.005 0.000 0.240 34 D C 1.501 177.696 176.300 -0.175 0.000 1.229 34 D CA -0.015 53.895 54.000 -0.151 0.000 0.895 34 D CB 1.239 41.998 40.800 -0.067 0.000 1.046 34 D HN 0.666 nan 8.370 nan 0.000 0.498 35 T N 1.533 115.956 114.554 -0.219 0.000 2.803 35 T HA -0.236 4.117 4.350 0.005 0.000 0.269 35 T C 1.415 176.027 174.700 -0.147 0.000 1.052 35 T CA 1.300 63.298 62.100 -0.171 0.000 1.136 35 T CB -0.385 68.401 68.868 -0.137 0.000 0.864 35 T HN 0.521 nan 8.240 nan 0.000 0.467 36 H N 0.373 119.460 119.070 0.027 0.000 2.470 36 H HA 0.178 4.737 4.556 0.005 0.000 0.289 36 H C 2.367 177.705 175.328 0.017 0.000 1.033 36 H CA 1.476 57.542 56.048 0.032 0.000 1.331 36 H CB -0.026 29.747 29.762 0.018 0.000 1.414 36 H HN 0.371 nan 8.280 nan 0.000 0.545 37 T N -0.047 114.560 114.554 0.088 0.000 3.054 37 T HA 0.217 4.570 4.350 0.005 0.000 0.259 37 T C 1.119 175.836 174.700 0.029 0.000 1.092 37 T CA 0.419 62.547 62.100 0.046 0.000 1.121 37 T CB -0.096 68.782 68.868 0.016 0.000 0.912 37 T HN 0.366 nan 8.240 nan 0.000 0.489 38 A N 1.981 124.814 122.820 0.020 0.000 2.511 38 A HA 0.410 4.733 4.320 0.005 0.000 0.242 38 A C 0.273 177.891 177.584 0.055 0.000 1.069 38 A CA 0.026 52.094 52.037 0.052 0.000 0.763 38 A CB 0.138 19.204 19.000 0.111 0.000 1.001 38 A HN 0.313 nan 8.150 nan 0.000 0.498 39 K N 2.033 122.460 120.400 0.045 0.000 2.270 39 K HA 0.353 4.676 4.320 0.005 0.000 0.255 39 K C -0.991 175.609 176.600 -0.001 0.000 0.936 39 K CA -0.629 55.673 56.287 0.025 0.000 0.809 39 K CB 1.079 33.590 32.500 0.019 0.000 1.131 39 K HN 0.731 nan 8.250 nan 0.000 0.427 40 Y N 2.857 123.079 120.300 -0.130 0.000 2.620 40 Y HA -0.029 4.524 4.550 0.005 0.000 0.330 40 Y C -0.366 175.475 175.900 -0.098 0.000 1.186 40 Y CA 0.340 58.334 58.100 -0.177 0.000 1.467 40 Y CB 0.677 39.036 38.460 -0.169 0.000 1.262 40 Y HN 0.551 nan 8.280 nan 0.000 0.550 41 D N 8.260 128.192 120.400 -0.780 0.000 2.461 41 D HA 0.298 4.941 4.640 0.005 0.000 0.240 41 D C -2.204 173.585 176.300 -0.852 0.000 1.094 41 D CA -2.586 51.034 54.000 -0.633 0.000 0.868 41 D CB 1.871 42.510 40.800 -0.269 0.000 1.062 41 D HN 0.336 nan 8.370 nan 0.000 0.530 42 P HA -0.091 nan 4.420 nan 0.000 0.222 42 P C 1.203 178.387 177.300 -0.194 0.000 1.147 42 P CA 0.763 63.601 63.100 -0.438 0.000 0.790 42 P CB 0.254 31.835 31.700 -0.199 0.000 0.780 43 S N -1.380 114.217 115.700 -0.172 0.000 2.481 43 S HA -0.015 4.459 4.470 0.005 0.000 0.231 43 S C 0.815 175.382 174.600 -0.056 0.000 0.996 43 S CA 0.168 58.318 58.200 -0.084 0.000 0.942 43 S CB -1.211 61.950 63.200 -0.064 0.000 0.768 43 S HN 0.042 nan 8.310 nan 0.000 0.520 44 L N 2.499 123.678 121.223 -0.074 0.000 2.455 44 L HA 0.240 4.583 4.340 0.005 0.000 0.272 44 L C 0.498 177.383 176.870 0.024 0.000 1.174 44 L CA -0.257 54.582 54.840 -0.000 0.000 0.869 44 L CB 0.370 42.443 42.059 0.023 0.000 1.130 44 L HN 0.123 nan 8.230 nan 0.000 0.474 45 K N 3.346 123.769 120.400 0.039 0.000 2.090 45 K HA 0.441 4.764 4.320 0.005 0.000 0.249 45 K C -2.284 174.351 176.600 0.058 0.000 0.995 45 K CA -2.104 54.202 56.287 0.033 0.000 0.914 45 K CB 0.222 32.729 32.500 0.011 0.000 1.057 45 K HN 0.198 nan 8.250 nan 0.000 0.462 46 P HA 0.012 nan 4.420 nan 0.000 0.265 46 P C -0.394 176.924 177.300 0.030 0.000 1.193 46 P CA -0.335 62.794 63.100 0.047 0.000 0.765 46 P CB 0.333 32.044 31.700 0.019 0.000 0.823 47 L N 3.208 124.464 121.223 0.054 0.000 2.380 47 L HA 0.377 4.720 4.340 0.005 0.000 0.273 47 L C 0.148 176.967 176.870 -0.086 0.000 1.138 47 L CA 0.565 55.380 54.840 -0.040 0.000 0.832 47 L CB 0.601 42.630 42.059 -0.051 0.000 1.124 47 L HN 0.237 nan 8.230 nan 0.000 0.454 48 S N 4.234 119.851 115.700 -0.137 0.000 2.707 48 S HA 0.612 5.085 4.470 0.005 0.000 0.312 48 S C -1.160 173.309 174.600 -0.218 0.000 1.116 48 S CA -0.654 57.459 58.200 -0.145 0.000 1.078 48 S CB 0.697 63.833 63.200 -0.106 0.000 0.997 48 S HN 0.402 nan 8.310 nan 0.000 0.477 49 V N 5.111 124.862 119.914 -0.272 0.000 2.311 49 V HA 0.455 4.578 4.120 0.005 0.000 0.275 49 V C -0.151 175.694 176.094 -0.415 0.000 1.022 49 V CA -0.551 61.472 62.300 -0.461 0.000 0.830 49 V CB 1.252 32.725 31.823 -0.582 0.000 1.012 49 V HN 0.869 nan 8.190 nan 0.000 0.452 50 S N 4.866 120.385 115.700 -0.302 0.000 2.505 50 S HA 0.457 4.930 4.470 0.005 0.000 0.280 50 S C 0.082 174.732 174.600 0.083 0.000 1.197 50 S CA -0.431 57.701 58.200 -0.112 0.000 1.138 50 S CB 0.075 63.246 63.200 -0.048 0.000 1.010 50 S HN 0.742 nan 8.310 nan 0.000 0.480 51 Y N 1.231 121.513 120.300 -0.031 0.000 2.555 51 Y HA 0.027 4.582 4.550 0.008 0.000 0.259 51 Y C 1.878 177.774 175.900 -0.008 0.000 1.179 51 Y CA -0.696 57.388 58.100 -0.027 0.000 1.230 51 Y CB 0.350 38.788 38.460 -0.035 0.000 1.146 51 Y HN 0.587 nan 8.280 nan 0.000 0.526 52 D N 0.083 120.563 120.400 0.132 0.000 2.149 52 D HA -0.210 4.433 4.640 0.005 0.000 0.198 52 D C 1.039 177.383 176.300 0.073 0.000 0.990 52 D CA 1.280 55.326 54.000 0.077 0.000 0.839 52 D CB -0.073 40.751 40.800 0.040 0.000 0.948 52 D HN 0.297 nan 8.370 nan 0.000 0.460 53 Q N 0.355 120.203 119.800 0.079 0.000 2.204 53 Q HA 0.392 4.735 4.340 0.005 0.000 0.209 53 Q C 0.057 176.114 176.000 0.096 0.000 0.861 53 Q CA -0.251 55.595 55.803 0.072 0.000 0.971 53 Q CB 0.749 29.520 28.738 0.056 0.000 1.095 53 Q HN 0.350 nan 8.270 nan 0.000 0.486 54 A N 1.708 124.596 122.820 0.114 0.000 2.511 54 A HA 0.260 4.583 4.320 0.005 0.000 0.242 54 A C 0.458 178.194 177.584 0.253 0.000 1.069 54 A CA 0.282 52.416 52.037 0.161 0.000 0.763 54 A CB 0.029 19.083 19.000 0.090 0.000 1.001 54 A HN 0.234 nan 8.150 nan 0.000 0.498 55 T N 0.624 115.379 114.554 0.334 0.000 2.977 55 T HA 0.543 4.896 4.350 0.005 0.000 0.346 55 T C 0.000 174.797 174.700 0.162 0.000 1.140 55 T CA -0.030 62.199 62.100 0.215 0.000 1.040 55 T CB 0.267 69.213 68.868 0.131 0.000 1.046 55 T HN 1.050 nan 8.240 nan 0.000 0.494 56 S N 3.356 119.020 115.700 -0.060 0.000 2.592 56 S HA 0.555 5.028 4.470 0.005 0.000 0.271 56 S C 0.714 175.178 174.600 -0.227 0.000 1.326 56 S CA -0.908 56.968 58.200 -0.540 0.000 1.024 56 S CB 0.853 63.748 63.200 -0.509 0.000 0.921 56 S HN 0.691 nan 8.310 nan 0.000 0.527 57 L N 0.106 121.198 121.223 -0.217 0.000 2.758 57 L HA 0.494 4.837 4.340 0.005 0.000 0.234 57 L C 1.029 177.877 176.870 -0.038 0.000 1.049 57 L CA -0.103 54.686 54.840 -0.086 0.000 0.908 57 L CB 0.252 42.280 42.059 -0.053 0.000 1.362 57 L HN 0.727 nan 8.230 nan 0.000 0.499 58 R N 0.095 120.564 120.500 -0.052 0.000 2.692 58 R HA 0.542 4.885 4.340 0.005 0.000 0.269 58 R C -2.142 174.108 176.300 -0.083 0.000 1.030 58 R CA -0.575 55.514 56.100 -0.018 0.000 0.882 58 R CB 2.840 33.117 30.300 -0.039 0.000 1.250 58 R HN -0.011 nan 8.270 nan 0.000 0.465 59 I N 3.407 123.899 120.570 -0.131 0.000 2.465 59 I HA 0.476 4.649 4.170 0.005 0.000 0.291 59 I C -1.747 174.276 176.117 -0.156 0.000 1.014 59 I CA -1.075 60.069 61.300 -0.260 0.000 1.093 59 I CB 1.754 39.398 38.000 -0.593 0.000 1.267 59 I HN 0.580 nan 8.210 nan 0.000 0.431 60 L N 8.017 129.186 121.223 -0.089 0.000 2.408 60 L HA 0.537 4.880 4.340 0.005 0.000 0.268 60 L C -1.238 175.653 176.870 0.034 0.000 0.986 60 L CA -0.293 54.525 54.840 -0.037 0.000 0.820 60 L CB 1.760 43.801 42.059 -0.031 0.000 1.303 60 L HN 0.599 nan 8.230 nan 0.000 0.411 61 N N 2.722 121.439 118.700 0.028 0.000 2.437 61 N HA 0.149 4.892 4.740 0.005 0.000 0.243 61 N C -0.224 175.331 175.510 0.075 0.000 1.041 61 N CA -0.205 52.893 53.050 0.080 0.000 0.940 61 N CB 0.713 39.223 38.487 0.038 0.000 1.133 61 N HN 0.802 nan 8.380 nan 0.000 0.506 62 N N 2.898 121.669 118.700 0.119 0.000 2.268 62 N HA 0.148 4.891 4.740 0.005 0.000 0.204 62 N C 1.010 176.646 175.510 0.210 0.000 1.124 62 N CA 0.277 53.416 53.050 0.148 0.000 0.838 62 N CB 0.077 38.654 38.487 0.149 0.000 0.994 62 N HN 0.618 nan 8.380 nan 0.000 0.489 63 G N -0.369 108.485 108.800 0.091 0.000 2.176 63 G HA2 -0.299 3.664 3.960 0.005 0.000 0.253 63 G HA3 -0.299 3.664 3.960 0.005 0.000 0.253 63 G C 0.521 175.236 174.900 -0.309 0.000 0.979 63 G CA 0.640 45.679 45.100 -0.101 0.000 0.641 63 G HN 0.615 nan 8.290 nan 0.000 0.530 64 H N -1.140 118.040 119.070 0.183 0.000 3.436 64 H HA 0.599 5.158 4.556 0.005 0.000 0.244 64 H C 1.137 176.589 175.328 0.208 0.000 1.009 64 H CA 0.933 57.154 56.048 0.290 0.000 1.129 64 H CB 1.004 30.892 29.762 0.210 0.000 1.473 64 H HN 1.162 nan 8.280 nan 0.000 0.510 65 A N 1.118 124.075 122.820 0.229 0.000 2.552 65 A HA 0.460 4.783 4.320 0.005 0.000 0.308 65 A C -2.007 175.692 177.584 0.192 0.000 1.114 65 A CA -0.697 51.407 52.037 0.110 0.000 0.610 65 A CB 0.369 19.335 19.000 -0.057 0.000 1.402 65 A HN 0.132 nan 8.150 nan 0.000 0.563 66 F N 0.093 120.145 119.950 0.169 0.000 2.540 66 F HA 0.763 5.280 4.527 -0.016 0.000 0.317 66 F C -0.672 175.143 175.800 0.026 0.000 1.104 66 F CA -0.979 57.041 58.000 0.033 0.000 0.913 66 F CB 1.215 40.171 39.000 -0.074 0.000 1.170 66 F HN 0.483 nan 8.300 nan 0.000 0.450 67 N N 2.225 120.988 118.700 0.106 0.000 2.400 67 N HA 0.546 5.289 4.740 0.005 0.000 0.288 67 N C -1.577 173.853 175.510 -0.134 0.000 1.024 67 N CA -0.989 52.049 53.050 -0.020 0.000 0.894 67 N CB 2.554 41.019 38.487 -0.036 0.000 1.173 67 N HN 0.451 nan 8.380 nan 0.000 0.487 68 V N 2.641 122.318 119.914 -0.394 0.000 2.348 68 V HA 0.142 4.265 4.120 0.005 0.000 0.270 68 V C -0.040 175.816 176.094 -0.397 0.000 1.037 68 V CA -0.405 61.548 62.300 -0.579 0.000 0.872 68 V CB 0.559 31.655 31.823 -1.211 0.000 1.002 68 V HN 0.660 nan 8.190 nan 0.000 0.464 69 E N 4.405 124.439 120.200 -0.277 0.000 2.277 69 E HA 0.605 4.959 4.350 0.005 0.000 0.274 69 E C -1.260 175.175 176.600 -0.275 0.000 1.022 69 E CA -0.355 55.969 56.400 -0.127 0.000 0.853 69 E CB 1.541 31.194 29.700 -0.079 0.000 1.086 69 E HN 0.478 nan 8.360 nan 0.000 0.397 70 F N 0.451 120.405 119.950 0.007 0.000 2.579 70 F HA 0.180 4.711 4.527 0.006 0.000 0.324 70 F C 0.144 175.977 175.800 0.055 0.000 1.058 70 F CA -1.183 56.841 58.000 0.040 0.000 0.944 70 F CB 1.291 40.311 39.000 0.034 0.000 1.245 70 F HN 0.325 nan 8.300 nan 0.000 0.477 71 D N 1.237 121.776 120.400 0.233 0.000 2.352 71 D HA 0.109 4.752 4.640 0.005 0.000 0.245 71 D C -0.174 176.248 176.300 0.204 0.000 1.224 71 D CA -0.284 53.818 54.000 0.170 0.000 0.879 71 D CB 0.339 41.210 40.800 0.119 0.000 1.057 71 D HN 0.490 nan 8.370 nan 0.000 0.491 72 D N 1.283 121.822 120.400 0.232 0.000 2.615 72 D HA -0.027 4.616 4.640 0.005 0.000 0.236 72 D C 0.757 177.232 176.300 0.293 0.000 1.233 72 D CA -0.247 53.921 54.000 0.280 0.000 0.829 72 D CB -0.295 40.789 40.800 0.473 0.000 1.024 72 D HN 0.205 nan 8.370 nan 0.000 0.490 73 S N -1.191 114.627 115.700 0.197 0.000 2.562 73 S HA 0.043 4.516 4.470 0.005 0.000 0.221 73 S C 0.704 175.386 174.600 0.135 0.000 0.975 73 S CA -0.046 58.255 58.200 0.169 0.000 0.918 73 S CB -0.044 63.225 63.200 0.114 0.000 0.772 73 S HN 0.287 nan 8.310 nan 0.000 0.531 74 Q N 0.090 119.957 119.800 0.113 0.000 2.495 74 Q HA 0.377 4.720 4.340 0.005 0.000 0.287 74 Q C -1.773 174.251 176.000 0.040 0.000 1.078 74 Q CA -0.901 54.944 55.803 0.070 0.000 0.793 74 Q CB 1.144 29.916 28.738 0.058 0.000 1.459 74 Q HN 0.071 nan 8.270 nan 0.000 0.422 75 D N 1.745 122.150 120.400 0.009 0.000 2.470 75 D HA 0.110 4.754 4.640 0.005 0.000 0.226 75 D C -0.093 176.208 176.300 0.001 0.000 1.196 75 D CA 0.486 54.471 54.000 -0.024 0.000 0.979 75 D CB 0.685 41.460 40.800 -0.041 0.000 1.059 75 D HN 0.339 nan 8.370 nan 0.000 0.515 76 K N 0.652 121.062 120.400 0.017 0.000 2.629 76 K HA 0.308 4.631 4.320 0.005 0.000 0.239 76 K C 0.526 177.158 176.600 0.054 0.000 1.102 76 K CA -0.298 56.013 56.287 0.041 0.000 1.019 76 K CB 0.162 32.701 32.500 0.065 0.000 1.481 76 K HN 0.161 nan 8.250 nan 0.000 0.455 77 A N 2.619 125.472 122.820 0.055 0.000 2.395 77 A HA 0.376 4.699 4.320 0.005 0.000 0.286 77 A C -0.155 177.519 177.584 0.150 0.000 1.193 77 A CA -0.295 51.813 52.037 0.118 0.000 0.852 77 A CB -0.518 18.411 19.000 -0.119 0.000 1.118 77 A HN 0.232 nan 8.150 nan 0.000 0.524 78 V N 1.173 121.197 119.914 0.183 0.000 2.962 78 V HA 0.864 4.987 4.120 0.005 0.000 0.313 78 V C -0.872 175.245 176.094 0.039 0.000 1.099 78 V CA -1.094 61.268 62.300 0.104 0.000 0.971 78 V CB 1.695 33.516 31.823 -0.004 0.000 1.028 78 V HN 0.857 nan 8.190 nan 0.000 0.430 79 L N 3.555 124.746 121.223 -0.054 0.000 2.362 79 L HA 0.903 5.246 4.340 0.005 0.000 0.275 79 L C -0.342 176.428 176.870 -0.167 0.000 0.998 79 L CA 0.010 54.701 54.840 -0.247 0.000 0.820 79 L CB 1.465 43.145 42.059 -0.631 0.000 1.270 79 L HN 1.111 nan 8.230 nan 0.000 0.415 80 K N 3.073 123.371 120.400 -0.168 0.000 2.507 80 K HA 0.965 5.288 4.320 0.005 0.000 0.284 80 K C -0.113 176.408 176.600 -0.131 0.000 1.038 80 K CA -0.605 55.620 56.287 -0.104 0.000 0.903 80 K CB 0.861 33.328 32.500 -0.054 0.000 1.531 80 K HN 1.012 nan 8.250 nan 0.000 0.430 81 G N -0.653 108.096 108.800 -0.086 0.000 2.642 81 G HA2 0.181 4.144 3.960 0.005 0.000 0.231 81 G HA3 0.181 4.144 3.960 0.005 0.000 0.231 81 G C 0.596 175.442 174.900 -0.090 0.000 1.338 81 G CA 0.302 45.360 45.100 -0.070 0.000 0.883 81 G HN 1.846 nan 8.290 nan 0.000 0.570 82 G N -0.807 107.976 108.800 -0.029 0.000 2.583 82 G HA2 -0.064 3.900 3.960 0.005 0.000 0.292 82 G HA3 -0.064 3.900 3.960 0.005 0.000 0.292 82 G C -0.336 174.573 174.900 0.014 0.000 1.203 82 G CA 1.704 46.820 45.100 0.026 0.000 0.987 82 G HN 1.599 nan 8.290 nan 0.000 0.554 83 P HA 0.247 nan 4.420 nan 0.000 0.255 83 P C 0.706 177.970 177.300 -0.059 0.000 1.248 83 P CA 0.231 63.322 63.100 -0.016 0.000 0.807 83 P CB 0.036 31.738 31.700 0.003 0.000 1.150 84 L N 0.813 121.969 121.223 -0.113 0.000 2.349 84 L HA 0.341 4.685 4.340 0.005 0.000 0.275 84 L C 0.572 177.456 176.870 0.023 0.000 1.115 84 L CA -0.305 54.483 54.840 -0.087 0.000 0.820 84 L CB 0.283 42.206 42.059 -0.227 0.000 1.135 84 L HN -0.160 nan 8.230 nan 0.000 0.445 85 D N 2.266 122.727 120.400 0.102 0.000 2.392 85 D HA 0.558 5.201 4.640 0.005 0.000 0.228 85 D C 0.250 176.598 176.300 0.080 0.000 1.074 85 D CA 0.634 54.673 54.000 0.066 0.000 0.838 85 D CB 1.394 42.222 40.800 0.046 0.000 1.067 85 D HN 0.734 nan 8.370 nan 0.000 0.511 86 G N 2.788 111.603 108.800 0.025 0.000 2.548 86 G HA2 -0.109 3.854 3.960 0.005 0.000 0.208 86 G HA3 -0.109 3.854 3.960 0.005 0.000 0.208 86 G C -0.644 174.255 174.900 -0.002 0.000 1.308 86 G CA -0.390 44.688 45.100 -0.036 0.000 0.924 86 G HN 0.570 nan 8.290 nan 0.000 0.540 87 T N 0.728 115.216 114.554 -0.110 0.000 2.797 87 T HA 0.628 4.982 4.350 0.005 0.000 0.279 87 T C -0.987 173.582 174.700 -0.217 0.000 0.991 87 T CA 0.002 62.047 62.100 -0.092 0.000 0.979 87 T CB 1.191 69.981 68.868 -0.131 0.000 0.943 87 T HN 0.485 nan 8.240 nan 0.000 0.444 88 Y N 1.676 121.856 120.300 -0.200 0.000 2.335 88 Y HA 0.503 5.056 4.550 0.004 0.000 0.338 88 Y C 0.633 176.404 175.900 -0.214 0.000 0.977 88 Y CA -1.066 56.907 58.100 -0.212 0.000 1.114 88 Y CB 1.467 39.827 38.460 -0.167 0.000 1.182 88 Y HN 0.374 nan 8.280 nan 0.000 0.463 89 R N 3.440 123.734 120.500 -0.343 0.000 2.312 89 R HA 0.405 4.748 4.340 0.005 0.000 0.311 89 R C -1.151 175.046 176.300 -0.171 0.000 1.004 89 R CA -1.001 54.881 56.100 -0.364 0.000 0.902 89 R CB 0.773 30.592 30.300 -0.802 0.000 1.073 89 R HN 0.710 nan 8.270 nan 0.000 0.457 90 L N 5.827 127.030 121.223 -0.033 0.000 2.462 90 L HA 0.109 4.452 4.340 0.005 0.000 0.272 90 L C 0.424 177.243 176.870 -0.086 0.000 1.166 90 L CA 0.829 55.511 54.840 -0.264 0.000 0.880 90 L CB 0.718 42.477 42.059 -0.499 0.000 1.142 90 L HN 0.876 nan 8.230 nan 0.000 0.473 91 I N 2.544 123.134 120.570 0.035 0.000 3.883 91 I HA 0.192 4.365 4.170 0.005 0.000 0.305 91 I C -0.315 175.938 176.117 0.227 0.000 1.247 91 I CA 0.070 61.511 61.300 0.235 0.000 1.350 91 I CB 0.255 38.483 38.000 0.378 0.000 1.194 91 I HN 0.906 nan 8.210 nan 0.000 0.441 92 Q N 0.431 120.327 119.800 0.159 0.000 2.776 92 Q HA 0.370 4.713 4.340 0.005 0.000 0.289 92 Q C -1.337 174.793 176.000 0.217 0.000 0.912 92 Q CA -0.829 55.112 55.803 0.230 0.000 0.789 92 Q CB 1.208 30.012 28.738 0.109 0.000 1.498 92 Q HN 0.146 nan 8.270 nan 0.000 0.408 93 F N -1.178 118.887 119.950 0.193 0.000 2.599 93 F HA 0.935 5.469 4.527 0.012 0.000 0.311 93 F C -0.986 174.810 175.800 -0.007 0.000 1.076 93 F CA -0.542 57.465 58.000 0.011 0.000 0.937 93 F CB 1.927 40.897 39.000 -0.050 0.000 1.282 93 F HN 0.912 nan 8.300 nan 0.000 0.460 94 H N -0.566 118.574 119.070 0.117 0.000 2.918 94 H HA 0.643 5.206 4.556 0.012 0.000 0.303 94 H C -2.265 172.868 175.328 -0.324 0.000 1.380 94 H CA -1.113 54.846 56.048 -0.149 0.000 1.134 94 H CB 1.667 31.348 29.762 -0.134 0.000 1.842 94 H HN 0.656 nan 8.280 nan 0.000 0.533 95 F N -0.415 119.468 119.950 -0.112 0.000 2.631 95 F HA 0.530 5.056 4.527 -0.002 0.000 0.328 95 F C 0.072 175.899 175.800 0.045 0.000 1.067 95 F CA -0.675 57.364 58.000 0.065 0.000 0.969 95 F CB 1.825 40.995 39.000 0.285 0.000 1.332 95 F HN 0.418 nan 8.300 nan 0.000 0.490 96 H N -0.157 119.265 119.070 0.587 0.000 2.667 96 H HA 0.362 4.924 4.556 0.011 0.000 0.353 96 H C -1.581 174.079 175.328 0.553 0.000 1.072 96 H CA -0.911 55.350 56.048 0.355 0.000 1.214 96 H CB 2.198 32.121 29.762 0.268 0.000 1.600 96 H HN 0.809 nan 8.280 nan 0.000 0.527 97 W N 1.602 123.139 121.300 0.394 0.000 3.042 97 W HA 0.689 5.342 4.660 -0.012 0.000 0.342 97 W C -0.769 175.955 176.519 0.341 0.000 1.240 97 W CA -1.293 56.243 57.345 0.319 0.000 1.166 97 W CB 0.491 30.151 29.460 0.333 0.000 1.469 97 W HN 0.689 nan 8.180 nan 0.000 0.579 98 G N -0.252 108.820 108.800 0.455 0.000 2.705 98 G HA2 0.428 4.391 3.960 0.005 0.000 0.299 98 G HA3 0.428 4.391 3.960 0.005 0.000 0.299 98 G C 0.188 175.314 174.900 0.376 0.000 1.315 98 G CA -0.413 44.922 45.100 0.391 0.000 1.045 98 G HN 0.944 nan 8.290 nan 0.000 0.517 99 S N -1.580 114.299 115.700 0.297 0.000 2.524 99 S HA 0.329 4.802 4.470 0.005 0.000 0.216 99 S C 0.585 175.292 174.600 0.177 0.000 0.987 99 S CA -0.020 58.318 58.200 0.231 0.000 0.909 99 S CB -0.288 63.027 63.200 0.191 0.000 0.781 99 S HN 0.305 nan 8.310 nan 0.000 0.521 100 L N 0.617 121.940 121.223 0.167 0.000 2.376 100 L HA 0.499 4.842 4.340 0.005 0.000 0.258 100 L C -0.150 176.775 176.870 0.091 0.000 1.013 100 L CA -0.927 53.979 54.840 0.110 0.000 0.822 100 L CB 1.603 43.717 42.059 0.092 0.000 1.388 100 L HN -0.193 nan 8.230 nan 0.000 0.413 101 D N 1.247 121.681 120.400 0.056 0.000 2.263 101 D HA -0.088 4.555 4.640 0.005 0.000 0.208 101 D C 1.762 178.068 176.300 0.010 0.000 0.971 101 D CA 1.327 55.348 54.000 0.036 0.000 0.867 101 D CB 0.081 40.891 40.800 0.016 0.000 0.929 101 D HN 0.811 nan 8.370 nan 0.000 0.492 102 G N -0.159 108.642 108.800 0.002 0.000 2.848 102 G HA2 -0.031 3.932 3.960 0.005 0.000 0.208 102 G HA3 -0.031 3.932 3.960 0.005 0.000 0.208 102 G C 0.425 175.282 174.900 -0.071 0.000 1.152 102 G CA 0.067 45.146 45.100 -0.036 0.000 0.789 102 G HN 0.374 nan 8.290 nan 0.000 0.531 103 Q N -3.596 116.165 119.800 -0.065 0.000 2.575 103 Q HA 0.578 4.921 4.340 0.005 0.000 0.290 103 Q C 0.060 175.922 176.000 -0.229 0.000 0.963 103 Q CA -0.487 55.189 55.803 -0.211 0.000 0.783 103 Q CB 1.332 30.003 28.738 -0.111 0.000 1.467 103 Q HN 0.403 nan 8.270 nan 0.000 0.402 104 G N 0.519 108.922 108.800 -0.662 0.000 3.211 104 G HA2 -0.156 3.807 3.960 0.005 0.000 0.202 104 G HA3 -0.156 3.807 3.960 0.005 0.000 0.202 104 G C 0.074 174.792 174.900 -0.303 0.000 1.035 104 G CA 0.107 44.959 45.100 -0.413 0.000 0.846 104 G HN 1.147 nan 8.290 nan 0.000 0.464 105 S N 0.449 116.035 115.700 -0.191 0.000 2.603 105 S HA 0.605 5.078 4.470 0.005 0.000 0.268 105 S C 0.832 175.436 174.600 0.007 0.000 1.317 105 S CA 0.607 58.868 58.200 0.102 0.000 1.012 105 S CB 2.037 65.457 63.200 0.367 0.000 0.926 105 S HN 0.368 nan 8.310 nan 0.000 0.539 106 E N 0.496 120.804 120.200 0.179 0.000 2.110 106 E HA 0.050 4.403 4.350 0.005 0.000 0.193 106 E C -0.098 176.514 176.600 0.020 0.000 0.950 106 E CA 0.421 56.887 56.400 0.111 0.000 0.840 106 E CB -0.173 29.539 29.700 0.020 0.000 0.809 106 E HN 0.765 nan 8.360 nan 0.000 0.465 107 H N 0.717 119.910 119.070 0.205 0.000 2.615 107 H HA 0.152 4.710 4.556 0.005 0.000 0.363 107 H C 0.066 175.562 175.328 0.281 0.000 1.148 107 H CA 0.453 56.627 56.048 0.210 0.000 1.401 107 H CB 0.993 30.916 29.762 0.268 0.000 1.461 107 H HN 0.024 nan 8.280 nan 0.000 0.588 108 T N -1.081 113.604 114.554 0.219 0.000 2.916 108 T HA 0.603 4.956 4.350 0.005 0.000 0.292 108 T C -0.903 173.781 174.700 -0.026 0.000 1.055 108 T CA -1.020 61.107 62.100 0.044 0.000 1.009 108 T CB 1.240 70.085 68.868 -0.038 0.000 1.118 108 T HN 0.269 nan 8.240 nan 0.000 0.497 109 V N 2.332 122.171 119.914 -0.124 0.000 2.376 109 V HA 0.366 4.489 4.120 0.005 0.000 0.287 109 V C -0.505 175.504 176.094 -0.141 0.000 1.015 109 V CA -0.595 61.604 62.300 -0.169 0.000 0.834 109 V CB 0.638 32.397 31.823 -0.107 0.000 1.001 109 V HN 1.111 nan 8.190 nan 0.000 0.428 110 D N 4.711 125.029 120.400 -0.138 0.000 2.708 110 D HA -0.170 4.473 4.640 0.005 0.000 0.236 110 D C 1.032 177.286 176.300 -0.076 0.000 1.146 110 D CA 0.908 54.860 54.000 -0.079 0.000 0.662 110 D CB -0.456 40.321 40.800 -0.039 0.000 1.059 110 D HN 0.790 nan 8.370 nan 0.000 0.428 111 K N -2.691 117.657 120.400 -0.087 0.000 3.547 111 K HA -0.266 4.057 4.320 0.005 0.000 0.309 111 K C 0.533 177.065 176.600 -0.113 0.000 1.324 111 K CA 1.381 57.619 56.287 -0.081 0.000 0.988 111 K CB -1.487 30.979 32.500 -0.058 0.000 1.261 111 K HN 0.628 nan 8.250 nan 0.000 0.444 112 K N 2.335 122.641 120.400 -0.156 0.000 2.339 112 K HA 0.148 4.471 4.320 0.005 0.000 0.286 112 K C -0.473 175.950 176.600 -0.295 0.000 1.050 112 K CA -0.005 56.136 56.287 -0.244 0.000 0.956 112 K CB 0.551 32.859 32.500 -0.320 0.000 0.990 112 K HN -0.030 nan 8.250 nan 0.000 0.475 113 K N 3.623 123.846 120.400 -0.295 0.000 2.185 113 K HA 0.193 4.516 4.320 0.005 0.000 0.269 113 K C -0.927 175.484 176.600 -0.315 0.000 0.987 113 K CA -0.651 55.478 56.287 -0.263 0.000 0.865 113 K CB 0.930 33.264 32.500 -0.276 0.000 1.090 113 K HN 0.403 nan 8.250 nan 0.000 0.450 114 Y N 0.022 120.213 120.300 -0.181 0.000 2.392 114 Y HA 0.172 4.725 4.550 0.004 0.000 0.323 114 Y C 1.443 177.323 175.900 -0.034 0.000 1.291 114 Y CA -0.114 57.934 58.100 -0.088 0.000 1.345 114 Y CB 1.046 39.497 38.460 -0.015 0.000 1.320 114 Y HN 0.741 nan 8.280 nan 0.000 0.518 115 A N 0.862 123.799 122.820 0.195 0.000 2.015 115 A HA 0.334 4.657 4.320 0.005 0.000 0.219 115 A C 0.800 178.510 177.584 0.210 0.000 1.163 115 A CA 1.686 53.806 52.037 0.138 0.000 0.646 115 A CB -0.556 18.507 19.000 0.106 0.000 0.806 115 A HN 0.766 nan 8.150 nan 0.000 0.448 116 A N -1.857 121.138 122.820 0.292 0.000 2.564 116 A HA 0.666 4.989 4.320 0.005 0.000 0.291 116 A C -1.053 176.781 177.584 0.416 0.000 1.102 116 A CA -0.200 52.070 52.037 0.389 0.000 0.660 116 A CB 0.699 19.951 19.000 0.420 0.000 1.283 116 A HN 0.219 nan 8.150 nan 0.000 0.430 117 E N -0.052 120.412 120.200 0.440 0.000 2.291 117 E HA 0.492 4.845 4.350 0.005 0.000 0.276 117 E C -2.036 174.670 176.600 0.176 0.000 0.896 117 E CA -0.636 55.935 56.400 0.285 0.000 0.774 117 E CB 1.746 31.582 29.700 0.226 0.000 1.227 117 E HN 0.772 nan 8.360 nan 0.000 0.413 118 L N 4.646 125.910 121.223 0.068 0.000 2.292 118 L HA 0.417 4.760 4.340 0.005 0.000 0.284 118 L C -1.428 175.371 176.870 -0.118 0.000 1.065 118 L CA -0.019 54.667 54.840 -0.257 0.000 0.806 118 L CB 0.896 42.791 42.059 -0.275 0.000 1.175 118 L HN 0.621 nan 8.230 nan 0.000 0.431 119 H N 5.648 124.540 119.070 -0.297 0.000 2.708 119 H HA 0.444 5.002 4.556 0.004 0.000 0.320 119 H C -1.042 174.158 175.328 -0.213 0.000 0.991 119 H CA -0.841 55.096 56.048 -0.185 0.000 1.243 119 H CB 1.343 30.999 29.762 -0.176 0.000 1.446 119 H HN 0.503 nan 8.280 nan 0.000 0.502 120 L N 4.729 125.986 121.223 0.055 0.000 2.255 120 L HA 0.253 4.596 4.340 0.005 0.000 0.289 120 L C -0.370 176.478 176.870 -0.035 0.000 1.046 120 L CA -0.723 54.134 54.840 0.028 0.000 0.816 120 L CB 1.083 43.207 42.059 0.108 0.000 1.197 120 L HN 0.357 nan 8.230 nan 0.000 0.427 121 V N 2.821 122.684 119.914 -0.086 0.000 2.432 121 V HA 0.332 4.455 4.120 0.005 0.000 0.275 121 V C -0.430 175.571 176.094 -0.156 0.000 1.043 121 V CA -0.583 61.717 62.300 -0.000 0.000 0.925 121 V CB 0.743 32.679 31.823 0.188 0.000 0.985 121 V HN 0.628 nan 8.190 nan 0.000 0.466 122 H N 3.218 122.384 119.070 0.160 0.000 2.768 122 H HA 0.633 5.194 4.556 0.008 0.000 0.371 122 H C -0.785 174.756 175.328 0.354 0.000 1.151 122 H CA -0.728 55.435 56.048 0.191 0.000 1.165 122 H CB 1.533 31.355 29.762 0.100 0.000 1.722 122 H HN 0.789 nan 8.280 nan 0.000 0.543 123 W N 1.071 122.572 121.300 0.335 0.000 2.666 123 W HA 0.429 5.092 4.660 0.005 0.000 0.334 123 W C -0.592 175.911 176.519 -0.028 0.000 1.051 123 W CA -0.925 56.531 57.345 0.185 0.000 1.224 123 W CB 0.883 30.426 29.460 0.138 0.000 1.405 123 W HN 0.464 nan 8.180 nan 0.000 0.513 124 N N 3.285 121.938 118.700 -0.078 0.000 2.429 124 N HA -0.026 4.717 4.740 0.005 0.000 0.271 124 N C 0.665 176.043 175.510 -0.218 0.000 1.272 124 N CA 0.615 53.259 53.050 -0.677 0.000 0.921 124 N CB 0.786 38.946 38.487 -0.545 0.000 1.128 124 N HN 0.539 nan 8.380 nan 0.000 0.481 128 Y N 0.877 121.219 120.300 0.070 0.000 2.531 128 Y HA 0.287 4.840 4.550 0.005 0.000 0.249 128 Y C 1.668 177.607 175.900 0.064 0.000 1.168 128 Y CA -0.020 58.111 58.100 0.050 0.000 1.226 128 Y CB 1.789 40.260 38.460 0.018 0.000 1.177 128 Y HN 0.401 nan 8.280 nan 0.000 0.527 129 G N 1.263 110.218 108.800 0.257 0.000 2.900 129 G HA2 -0.357 3.606 3.960 0.005 0.000 0.223 129 G HA3 -0.357 3.606 3.960 0.005 0.000 0.223 129 G C -0.127 174.807 174.900 0.056 0.000 1.293 129 G CA 0.796 46.005 45.100 0.182 0.000 0.792 129 G HN 0.478 nan 8.290 nan 0.000 0.527 130 D N -1.948 118.298 120.400 -0.257 0.000 2.692 130 D HA 0.547 5.190 4.640 0.005 0.000 0.303 130 D C 0.568 176.326 176.300 -0.904 0.000 1.278 130 D CA -0.196 53.258 54.000 -0.910 0.000 0.852 130 D CB -0.182 40.355 40.800 -0.438 0.000 1.375 130 D HN 0.307 nan 8.370 nan 0.000 0.453 131 F N 0.793 120.013 119.950 -1.216 0.000 2.126 131 F HA 0.075 4.610 4.527 0.012 0.000 0.299 131 F C 2.196 177.806 175.800 -0.316 0.000 1.096 131 F CA 2.546 60.123 58.000 -0.705 0.000 1.255 131 F CB -0.443 38.216 39.000 -0.569 0.000 0.997 131 F HN 0.511 nan 8.300 nan 0.000 0.479 132 G N -0.215 108.541 108.800 -0.074 0.000 2.446 132 G HA2 -0.369 3.594 3.960 0.005 0.000 0.217 132 G HA3 -0.369 3.594 3.960 0.005 0.000 0.217 132 G C 1.628 176.434 174.900 -0.155 0.000 1.168 132 G CA 1.191 46.256 45.100 -0.058 0.000 0.771 132 G HN 0.330 nan 8.290 nan 0.000 0.551 133 K N 0.966 121.268 120.400 -0.163 0.000 2.103 133 K HA 0.266 4.589 4.320 0.005 0.000 0.204 133 K C 2.662 179.111 176.600 -0.252 0.000 1.052 133 K CA 1.328 57.523 56.287 -0.154 0.000 0.945 133 K CB -0.566 31.894 32.500 -0.068 0.000 0.722 133 K HN 0.161 nan 8.250 nan 0.000 0.443 134 A N 0.477 123.153 122.820 -0.241 0.000 1.908 134 A HA -0.120 4.204 4.320 0.005 0.000 0.218 134 A C 1.893 179.259 177.584 -0.364 0.000 1.181 134 A CA 1.851 53.737 52.037 -0.251 0.000 0.627 134 A CB -0.960 17.992 19.000 -0.080 0.000 0.818 134 A HN 0.285 nan 8.150 nan 0.000 0.445 135 V N -2.781 116.875 119.914 -0.430 0.000 3.611 135 V HA 0.039 4.162 4.120 0.005 0.000 0.281 135 V C 0.915 176.875 176.094 -0.224 0.000 1.247 135 V CA 1.251 63.346 62.300 -0.342 0.000 1.198 135 V CB -1.062 30.544 31.823 -0.361 0.000 0.977 135 V HN 0.610 nan 8.190 nan 0.000 0.445 136 Q N -0.064 119.584 119.800 -0.253 0.000 2.159 136 Q HA 0.320 4.663 4.340 0.005 0.000 0.217 136 Q C -0.308 175.543 176.000 -0.249 0.000 0.818 136 Q CA -0.112 55.571 55.803 -0.201 0.000 1.008 136 Q CB 0.785 29.416 28.738 -0.177 0.000 1.148 136 Q HN 0.668 nan 8.270 nan 0.000 0.491 137 Q N 0.469 120.077 119.800 -0.321 0.000 2.377 137 Q HA 0.254 4.597 4.340 0.005 0.000 0.271 137 Q C -2.083 173.824 176.000 -0.155 0.000 1.077 137 Q CA -2.125 53.476 55.803 -0.337 0.000 0.820 137 Q CB 1.608 29.872 28.738 -0.790 0.000 1.347 137 Q HN -0.104 nan 8.270 nan 0.000 0.444 138 P HA -0.131 nan 4.420 nan 0.000 0.222 138 P C 0.014 177.335 177.300 0.035 0.000 1.147 138 P CA 1.288 64.384 63.100 -0.007 0.000 0.790 138 P CB 0.390 32.098 31.700 0.014 0.000 0.780 139 D N -1.499 118.952 120.400 0.085 0.000 2.788 139 D HA 0.163 4.806 4.640 0.005 0.000 0.289 139 D C 1.470 177.947 176.300 0.296 0.000 1.340 139 D CA -0.593 53.516 54.000 0.182 0.000 0.831 139 D CB -0.852 40.077 40.800 0.214 0.000 1.103 139 D HN -0.006 nan 8.370 nan 0.000 0.476 140 G N 0.122 109.012 108.800 0.150 0.000 2.464 140 G HA2 0.166 4.129 3.960 0.005 0.000 0.217 140 G HA3 0.166 4.129 3.960 0.005 0.000 0.217 140 G C 0.590 175.628 174.900 0.230 0.000 1.138 140 G CA 0.315 45.509 45.100 0.157 0.000 0.793 140 G HN 0.304 nan 8.290 nan 0.000 0.539 141 L N -0.565 120.777 121.223 0.198 0.000 2.333 141 L HA 0.774 5.117 4.340 0.005 0.000 0.263 141 L C -0.679 176.231 176.870 0.067 0.000 1.014 141 L CA -1.210 53.753 54.840 0.205 0.000 0.820 141 L CB 2.513 44.582 42.059 0.016 0.000 1.352 141 L HN -0.005 nan 8.230 nan 0.000 0.421 142 A N 1.546 124.346 122.820 -0.033 0.000 2.375 142 A HA 0.757 5.080 4.320 0.005 0.000 0.295 142 A C -1.236 176.188 177.584 -0.267 0.000 1.066 142 A CA -0.438 51.358 52.037 -0.402 0.000 0.722 142 A CB 1.606 20.076 19.000 -0.882 0.000 1.206 142 A HN 0.329 nan 8.150 nan 0.000 0.435 143 V N 3.170 122.756 119.914 -0.546 0.000 2.448 143 V HA 0.423 4.547 4.120 0.005 0.000 0.295 143 V C -0.571 175.309 176.094 -0.357 0.000 1.025 143 V CA -0.554 61.437 62.300 -0.514 0.000 0.859 143 V CB 1.463 32.575 31.823 -1.185 0.000 0.988 143 V HN 0.817 nan 8.190 nan 0.000 0.431 144 L N 5.172 126.351 121.223 -0.073 0.000 2.261 144 L HA 0.787 5.130 4.340 0.005 0.000 0.289 144 L C 0.560 177.484 176.870 0.090 0.000 1.059 144 L CA 0.365 55.194 54.840 -0.019 0.000 0.816 144 L CB 0.695 42.772 42.059 0.030 0.000 1.191 144 L HN 0.713 nan 8.230 nan 0.000 0.431 145 G N 6.291 115.175 108.800 0.140 0.000 2.356 145 G HA2 0.640 4.603 3.960 0.005 0.000 0.322 145 G HA3 0.640 4.603 3.960 0.005 0.000 0.322 145 G C -0.906 173.956 174.900 -0.063 0.000 1.125 145 G CA -0.450 44.771 45.100 0.202 0.000 0.885 145 G HN 0.600 nan 8.290 nan 0.000 0.467 146 I N 1.503 122.017 120.570 -0.093 0.000 2.499 146 I HA 0.294 4.467 4.170 0.005 0.000 0.288 146 I C -0.829 175.193 176.117 -0.159 0.000 1.048 146 I CA -0.658 60.550 61.300 -0.152 0.000 1.062 146 I CB 2.103 40.085 38.000 -0.029 0.000 1.238 146 I HN 0.246 nan 8.210 nan 0.000 0.426 147 F N 5.883 125.798 119.950 -0.059 0.000 2.418 147 F HA 0.378 4.908 4.527 0.005 0.000 0.341 147 F C -0.024 175.714 175.800 -0.104 0.000 1.120 147 F CA -0.294 57.577 58.000 -0.215 0.000 1.232 147 F CB 0.563 39.037 39.000 -0.878 0.000 1.175 147 F HN 0.156 nan 8.300 nan 0.000 0.569 148 L N 3.231 124.597 121.223 0.239 0.000 2.341 148 L HA 0.451 4.794 4.340 0.005 0.000 0.278 148 L C -0.391 176.632 176.870 0.254 0.000 1.005 148 L CA -0.687 54.279 54.840 0.211 0.000 0.818 148 L CB 1.771 43.957 42.059 0.211 0.000 1.259 148 L HN 0.603 nan 8.230 nan 0.000 0.418 149 K N 1.931 122.458 120.400 0.212 0.000 2.281 149 K HA 0.821 5.144 4.320 0.005 0.000 0.242 149 K C -1.233 175.424 176.600 0.095 0.000 0.971 149 K CA -0.928 55.486 56.287 0.211 0.000 0.834 149 K CB 2.075 34.724 32.500 0.250 0.000 1.181 149 K HN 0.162 nan 8.250 nan 0.000 0.435 150 V N 1.736 121.684 119.914 0.058 0.000 2.432 150 V HA 0.513 4.636 4.120 0.005 0.000 0.275 150 V C 0.505 176.608 176.094 0.015 0.000 1.043 150 V CA 0.632 62.941 62.300 0.014 0.000 0.925 150 V CB 0.342 32.163 31.823 -0.003 0.000 0.985 150 V HN 1.111 nan 8.190 nan 0.000 0.466 151 G N 3.562 112.366 108.800 0.006 0.000 3.074 151 G HA2 0.192 4.155 3.960 0.005 0.000 0.127 151 G HA3 0.192 4.155 3.960 0.005 0.000 0.127 151 G C -0.243 174.658 174.900 0.001 0.000 1.216 151 G CA -0.137 44.968 45.100 0.008 0.000 1.390 151 G HN 0.533 nan 8.290 nan 0.000 0.676 152 S N 0.894 116.599 115.700 0.008 0.000 2.585 152 S HA 0.587 5.060 4.470 0.005 0.000 0.273 152 S C 0.718 175.320 174.600 0.002 0.000 1.339 152 S CA 0.220 58.424 58.200 0.006 0.000 1.028 152 S CB 1.213 64.419 63.200 0.011 0.000 0.906 152 S HN 1.165 nan 8.310 nan 0.000 0.528 153 A N 1.905 124.724 122.820 -0.001 0.000 2.425 153 A HA 0.411 4.734 4.320 0.005 0.000 0.242 153 A C 0.183 177.776 177.584 0.015 0.000 1.077 153 A CA -0.165 51.871 52.037 -0.003 0.000 0.781 153 A CB 0.062 19.061 19.000 -0.002 0.000 1.020 153 A HN 0.569 nan 8.150 nan 0.000 0.494 154 K N 2.456 122.870 120.400 0.023 0.000 2.299 154 K HA 0.445 4.768 4.320 0.005 0.000 0.268 154 K C -2.300 174.343 176.600 0.072 0.000 1.075 154 K CA -2.231 54.088 56.287 0.053 0.000 0.936 154 K CB 0.998 33.541 32.500 0.072 0.000 1.228 154 K HN 0.279 nan 8.250 nan 0.000 0.454 155 P HA -0.163 nan 4.420 nan 0.000 0.216 155 P C 0.894 178.261 177.300 0.112 0.000 1.157 155 P CA 1.400 64.542 63.100 0.071 0.000 0.880 155 P CB 0.244 31.974 31.700 0.050 0.000 0.791 156 G N -0.969 107.904 108.800 0.122 0.000 2.559 156 G HA2 -0.186 3.777 3.960 0.005 0.000 0.216 156 G HA3 -0.186 3.777 3.960 0.005 0.000 0.216 156 G C 1.294 176.406 174.900 0.354 0.000 1.126 156 G CA 0.204 45.407 45.100 0.172 0.000 0.778 156 G HN 0.246 nan 8.290 nan 0.000 0.543 157 L N -0.436 120.967 121.223 0.300 0.000 2.477 157 L HA 0.305 4.648 4.340 0.005 0.000 0.220 157 L C 2.484 179.521 176.870 0.279 0.000 1.106 157 L CA 0.973 56.024 54.840 0.350 0.000 0.851 157 L CB 0.017 42.216 42.059 0.234 0.000 0.994 157 L HN 0.149 nan 8.230 nan 0.000 0.462 158 Q N 0.497 120.422 119.800 0.209 0.000 2.112 158 Q HA -0.245 4.098 4.340 0.005 0.000 0.206 158 Q C 2.037 178.146 176.000 0.181 0.000 0.987 158 Q CA 1.969 57.862 55.803 0.150 0.000 0.858 158 Q CB -0.116 28.686 28.738 0.107 0.000 0.905 158 Q HN 0.495 nan 8.270 nan 0.000 0.420 159 K N -1.037 119.534 120.400 0.284 0.000 2.147 159 K HA -0.095 4.228 4.320 0.005 0.000 0.205 159 K C 1.951 178.759 176.600 0.347 0.000 1.049 159 K CA 1.325 57.806 56.287 0.322 0.000 0.936 159 K CB -0.038 32.713 32.500 0.418 0.000 0.722 159 K HN 0.082 nan 8.250 nan 0.000 0.446 160 V N 0.827 120.904 119.914 0.272 0.000 2.323 160 V HA -0.188 3.935 4.120 0.005 0.000 0.244 160 V C 2.256 178.257 176.094 -0.156 0.000 1.041 160 V CA 1.279 63.561 62.300 -0.030 0.000 1.025 160 V CB -0.217 31.630 31.823 0.039 0.000 0.656 160 V HN 0.051 nan 8.190 nan 0.000 0.451 161 V N 0.347 120.257 119.914 -0.006 0.000 2.332 161 V HA -0.270 3.854 4.120 0.005 0.000 0.248 161 V C 2.126 178.172 176.094 -0.081 0.000 1.055 161 V CA 2.212 64.491 62.300 -0.035 0.000 1.038 161 V CB -0.674 31.165 31.823 0.027 0.000 0.651 161 V HN 0.575 nan 8.190 nan 0.000 0.450 162 D N -0.751 119.636 120.400 -0.022 0.000 2.348 162 D HA -0.057 4.586 4.640 0.005 0.000 0.216 162 D C 1.771 178.042 176.300 -0.047 0.000 0.970 162 D CA 0.795 54.783 54.000 -0.020 0.000 0.889 162 D CB 0.450 41.267 40.800 0.027 0.000 0.912 162 D HN 0.391 nan 8.370 nan 0.000 0.524 163 V N 0.439 120.294 119.914 -0.098 0.000 3.590 163 V HA 0.036 4.159 4.120 0.005 0.000 0.265 163 V C 2.006 177.951 176.094 -0.248 0.000 1.239 163 V CA 0.233 62.452 62.300 -0.134 0.000 1.117 163 V CB -0.038 31.709 31.823 -0.127 0.000 0.818 163 V HN 0.103 nan 8.190 nan 0.000 0.451 164 L N 1.022 122.053 121.223 -0.321 0.000 2.187 164 L HA -0.148 4.195 4.340 0.005 0.000 0.213 164 L C 2.427 179.165 176.870 -0.221 0.000 1.100 164 L CA 2.008 56.624 54.840 -0.372 0.000 0.765 164 L CB -0.803 41.000 42.059 -0.427 0.000 0.904 164 L HN 0.554 nan 8.230 nan 0.000 0.437 165 D N -0.346 119.964 120.400 -0.150 0.000 2.263 165 D HA -0.179 4.464 4.640 0.005 0.000 0.208 165 D C 1.898 178.145 176.300 -0.088 0.000 0.971 165 D CA 1.512 55.453 54.000 -0.098 0.000 0.867 165 D CB -0.107 40.652 40.800 -0.068 0.000 0.929 165 D HN 0.420 nan 8.370 nan 0.000 0.492 166 S N 0.489 116.127 115.700 -0.102 0.000 2.558 166 S HA 0.044 4.517 4.470 0.005 0.000 0.217 166 S C 1.660 176.205 174.600 -0.092 0.000 0.975 166 S CA -0.187 57.963 58.200 -0.082 0.000 0.912 166 S CB -0.688 62.470 63.200 -0.070 0.000 0.776 166 S HN 0.555 nan 8.310 nan 0.000 0.526 167 I N -2.319 118.176 120.570 -0.125 0.000 3.083 167 I HA 0.499 4.672 4.170 0.005 0.000 0.336 167 I C 0.966 177.026 176.117 -0.096 0.000 1.497 167 I CA -0.754 60.478 61.300 -0.112 0.000 0.936 167 I CB 0.493 38.401 38.000 -0.152 0.000 1.671 167 I HN -0.064 nan 8.210 nan 0.000 0.535 168 K N 1.768 122.122 120.400 -0.077 0.000 2.063 168 K HA -0.067 4.256 4.320 0.005 0.000 0.208 168 K C 0.801 177.383 176.600 -0.029 0.000 1.048 168 K CA 1.957 58.211 56.287 -0.056 0.000 0.928 168 K CB 0.086 32.560 32.500 -0.043 0.000 0.713 168 K HN 0.708 nan 8.250 nan 0.000 0.442 169 T N -1.343 113.198 114.554 -0.022 0.000 2.945 169 T HA 0.229 4.582 4.350 0.005 0.000 0.286 169 T C -0.509 174.191 174.700 -0.000 0.000 1.025 169 T CA -1.080 61.016 62.100 -0.006 0.000 1.039 169 T CB 1.884 70.749 68.868 -0.005 0.000 1.068 169 T HN 0.077 nan 8.240 nan 0.000 0.497 170 K N 0.212 120.618 120.400 0.010 0.000 2.511 170 K HA 0.273 4.596 4.320 0.005 0.000 0.280 170 K C 1.422 178.023 176.600 0.001 0.000 1.008 170 K CA 1.327 57.620 56.287 0.010 0.000 1.050 170 K CB -0.666 31.831 32.500 -0.004 0.000 0.889 170 K HN 1.111 nan 8.250 nan 0.000 0.484 171 G N 3.237 112.040 108.800 0.005 0.000 2.234 171 G HA2 -0.261 3.702 3.960 0.005 0.000 0.235 171 G HA3 -0.261 3.702 3.960 0.005 0.000 0.235 171 G C -0.294 174.599 174.900 -0.011 0.000 0.997 171 G CA 0.087 45.185 45.100 -0.003 0.000 0.623 171 G HN 0.606 nan 8.290 nan 0.000 0.514 172 K N 1.405 121.795 120.400 -0.016 0.000 2.270 172 K HA 0.534 4.857 4.320 0.005 0.000 0.276 172 K C 0.394 176.971 176.600 -0.038 0.000 1.023 172 K CA 0.616 56.886 56.287 -0.028 0.000 0.955 172 K CB 1.264 33.743 32.500 -0.035 0.000 0.975 172 K HN 0.563 nan 8.250 nan 0.000 0.471 173 S N 0.231 115.905 115.700 -0.043 0.000 2.627 173 S HA 0.850 5.323 4.470 0.005 0.000 0.283 173 S C -1.281 173.286 174.600 -0.054 0.000 1.127 173 S CA -0.981 57.186 58.200 -0.054 0.000 0.863 173 S CB 2.199 65.373 63.200 -0.042 0.000 1.121 173 S HN 0.672 nan 8.310 nan 0.000 0.479 174 A N 0.897 123.680 122.820 -0.060 0.000 2.574 174 A HA 0.662 4.985 4.320 0.005 0.000 0.297 174 A C -1.401 176.187 177.584 0.006 0.000 1.062 174 A CA -0.849 51.168 52.037 -0.033 0.000 0.686 174 A CB 0.921 19.892 19.000 -0.048 0.000 1.285 174 A HN 0.807 nan 8.150 nan 0.000 0.403 175 D N 0.356 120.773 120.400 0.029 0.000 2.488 175 D HA 0.290 4.933 4.640 0.005 0.000 0.238 175 D C -1.122 175.272 176.300 0.156 0.000 1.138 175 D CA 1.397 55.430 54.000 0.054 0.000 0.873 175 D CB 0.610 41.426 40.800 0.028 0.000 1.183 175 D HN 0.346 nan 8.370 nan 0.000 0.458 176 F N 1.657 121.554 119.950 -0.088 0.000 2.946 176 F HA 0.065 4.602 4.527 0.017 0.000 0.375 176 F C -0.139 175.614 175.800 -0.078 0.000 1.320 176 F CA -0.534 57.410 58.000 -0.093 0.000 1.181 176 F CB 0.410 39.313 39.000 -0.160 0.000 2.051 176 F HN 0.099 nan 8.300 nan 0.000 0.622 177 T N -1.490 112.961 114.554 -0.172 0.000 2.902 177 T HA 0.358 4.711 4.350 0.005 0.000 0.280 177 T C 0.475 175.059 174.700 -0.193 0.000 0.992 177 T CA -0.221 61.789 62.100 -0.151 0.000 1.015 177 T CB 1.240 70.064 68.868 -0.075 0.000 1.044 177 T HN 0.449 nan 8.240 nan 0.000 0.520 178 N N -1.358 117.281 118.700 -0.101 0.000 2.714 178 N HA -0.186 4.557 4.740 0.005 0.000 0.250 178 N C -0.982 174.487 175.510 -0.069 0.000 1.117 178 N CA 0.548 53.558 53.050 -0.067 0.000 0.719 178 N CB -1.761 36.687 38.487 -0.066 0.000 1.081 178 N HN 0.637 nan 8.380 nan 0.000 0.557 179 F N 1.478 121.302 119.950 -0.210 0.000 2.404 179 F HA 0.348 4.883 4.527 0.014 0.000 0.345 179 F C 0.218 176.092 175.800 0.124 0.000 1.110 179 F CA -1.100 56.828 58.000 -0.121 0.000 1.130 179 F CB 0.802 39.693 39.000 -0.183 0.000 1.129 179 F HN -0.047 nan 8.300 nan 0.000 0.500 180 D N 8.591 128.562 120.400 -0.714 0.000 2.412 180 D HA 0.262 4.905 4.640 0.005 0.000 0.224 180 D C -1.755 174.231 176.300 -0.523 0.000 1.093 180 D CA -2.454 51.312 54.000 -0.390 0.000 0.850 180 D CB 1.552 42.205 40.800 -0.246 0.000 1.046 180 D HN 0.310 nan 8.370 nan 0.000 0.507 181 P HA -0.068 nan 4.420 nan 0.000 0.234 181 P C 0.985 178.343 177.300 0.096 0.000 1.167 181 P CA 0.315 63.474 63.100 0.099 0.000 0.763 181 P CB 0.423 32.178 31.700 0.091 0.000 0.835 182 R N -0.156 120.401 120.500 0.095 0.000 2.193 182 R HA -0.002 4.341 4.340 0.005 0.000 0.229 182 R C 2.376 178.696 176.300 0.034 0.000 1.110 182 R CA 1.205 57.368 56.100 0.105 0.000 0.988 182 R CB -0.879 29.462 30.300 0.068 0.000 0.871 182 R HN 0.236 nan 8.270 nan 0.000 0.458 183 G N 0.142 108.932 108.800 -0.017 0.000 2.848 183 G HA2 -0.051 3.912 3.960 0.005 0.000 0.208 183 G HA3 -0.051 3.912 3.960 0.005 0.000 0.208 183 G C 1.064 176.008 174.900 0.074 0.000 1.152 183 G CA 0.036 45.140 45.100 0.007 0.000 0.789 183 G HN 0.171 nan 8.290 nan 0.000 0.531 184 L N -0.023 121.252 121.223 0.086 0.000 2.693 184 L HA 0.403 4.746 4.340 0.005 0.000 0.235 184 L C 0.357 177.268 176.870 0.068 0.000 1.127 184 L CA -0.158 54.746 54.840 0.107 0.000 0.914 184 L CB 0.188 42.295 42.059 0.080 0.000 1.193 184 L HN 0.052 nan 8.230 nan 0.000 0.502 185 L N 1.354 122.606 121.223 0.049 0.000 2.357 185 L HA 0.427 4.770 4.340 0.005 0.000 0.273 185 L C -1.936 174.944 176.870 0.017 0.000 1.080 185 L CA -1.773 53.082 54.840 0.024 0.000 0.803 185 L CB 0.696 42.757 42.059 0.003 0.000 1.174 185 L HN -0.157 nan 8.230 nan 0.000 0.443 186 P HA 0.187 nan 4.420 nan 0.000 0.282 186 P C -0.065 177.225 177.300 -0.016 0.000 1.287 186 P CA -0.483 62.618 63.100 0.001 0.000 0.792 186 P CB 1.184 32.883 31.700 -0.001 0.000 1.163 187 E N -0.582 119.605 120.200 -0.021 0.000 2.047 187 E HA -0.063 4.290 4.350 0.005 0.000 0.191 187 E C 0.909 177.481 176.600 -0.047 0.000 0.987 187 E CA 1.049 57.430 56.400 -0.031 0.000 0.799 187 E CB -0.193 29.489 29.700 -0.030 0.000 0.752 187 E HN 0.336 nan 8.360 nan 0.000 0.449 188 S N -0.298 115.365 115.700 -0.062 0.000 2.586 188 S HA 0.227 4.700 4.470 0.005 0.000 0.274 188 S C 0.449 175.002 174.600 -0.079 0.000 1.281 188 S CA -0.534 57.614 58.200 -0.086 0.000 1.035 188 S CB 0.689 63.808 63.200 -0.134 0.000 0.962 188 S HN 0.159 nan 8.310 nan 0.000 0.512 189 L N 2.448 123.632 121.223 -0.065 0.000 2.769 189 L HA 0.300 4.643 4.340 0.005 0.000 0.240 189 L C -0.189 176.708 176.870 0.044 0.000 1.163 189 L CA -0.276 54.558 54.840 -0.011 0.000 0.962 189 L CB -0.021 42.040 42.059 0.003 0.000 1.258 189 L HN 0.538 nan 8.230 nan 0.000 0.513 190 D N 1.279 121.603 120.400 -0.126 0.000 2.488 190 D HA 0.167 4.810 4.640 0.005 0.000 0.238 190 D C -0.422 175.764 176.300 -0.189 0.000 1.138 190 D CA 0.860 54.692 54.000 -0.280 0.000 0.873 190 D CB 0.530 40.873 40.800 -0.763 0.000 1.183 190 D HN 0.130 nan 8.370 nan 0.000 0.458 191 Y N -1.128 119.114 120.300 -0.098 0.000 2.705 191 Y HA 0.638 5.191 4.550 0.006 0.000 0.332 191 Y C -1.604 174.271 175.900 -0.041 0.000 1.221 191 Y CA -1.461 56.576 58.100 -0.105 0.000 1.059 191 Y CB 1.027 39.477 38.460 -0.016 0.000 1.298 191 Y HN 0.233 nan 8.280 nan 0.000 0.459 192 W N 0.805 122.382 121.300 0.462 0.000 2.689 192 W HA 0.636 5.299 4.660 0.004 0.000 0.340 192 W C -0.820 175.964 176.519 0.442 0.000 1.060 192 W CA -0.740 56.808 57.345 0.339 0.000 1.218 192 W CB 2.360 31.982 29.460 0.269 0.000 1.410 192 W HN 0.734 nan 8.180 nan 0.000 0.528 193 T N 2.593 117.508 114.554 0.602 0.000 2.916 193 T HA 0.698 5.051 4.350 0.005 0.000 0.305 193 T C -1.665 173.295 174.700 0.434 0.000 1.119 193 T CA -0.212 62.156 62.100 0.447 0.000 1.008 193 T CB 1.473 70.546 68.868 0.342 0.000 1.129 193 T HN 0.347 nan 8.240 nan 0.000 0.480 194 Y N 1.647 122.079 120.300 0.221 0.000 2.641 194 Y HA 0.741 5.294 4.550 0.004 0.000 0.333 194 Y C -3.258 172.768 175.900 0.211 0.000 1.174 194 Y CA -2.319 55.891 58.100 0.182 0.000 1.057 194 Y CB 0.791 39.348 38.460 0.162 0.000 1.322 194 Y HN 0.404 nan 8.280 nan 0.000 0.457 195 P HA 0.474 nan 4.420 nan 0.000 0.287 195 P C -0.501 176.876 177.300 0.129 0.000 1.281 195 P CA 0.431 63.561 63.100 0.049 0.000 0.781 195 P CB 1.863 33.629 31.700 0.110 0.000 0.903 196 G N 1.909 110.780 108.800 0.118 0.000 3.107 196 G HA2 0.667 4.630 3.960 0.005 0.000 0.233 196 G HA3 0.667 4.630 3.960 0.005 0.000 0.233 196 G C -0.884 174.199 174.900 0.306 0.000 1.168 196 G CA -0.370 44.925 45.100 0.324 0.000 0.801 196 G HN 0.645 nan 8.290 nan 0.000 0.605 197 S N -1.607 114.351 115.700 0.430 0.000 2.794 197 S HA 0.708 5.181 4.470 0.005 0.000 0.299 197 S C -0.642 174.204 174.600 0.410 0.000 1.179 197 S CA -0.777 57.605 58.200 0.302 0.000 0.838 197 S CB 0.912 64.226 63.200 0.191 0.000 1.206 197 S HN 0.600 nan 8.310 nan 0.000 0.523 198 L N 1.587 122.946 121.223 0.226 0.000 2.439 198 L HA 0.282 4.625 4.340 0.005 0.000 0.269 198 L C 1.719 178.721 176.870 0.220 0.000 1.179 198 L CA 0.034 55.010 54.840 0.227 0.000 0.828 198 L CB 0.793 42.899 42.059 0.077 0.000 1.106 198 L HN 1.094 nan 8.230 nan 0.000 0.467 199 T N -3.262 111.466 114.554 0.291 0.000 3.107 199 T HA 0.055 4.408 4.350 0.005 0.000 0.249 199 T C 0.555 175.354 174.700 0.165 0.000 1.096 199 T CA 0.200 62.440 62.100 0.233 0.000 1.012 199 T CB -0.294 68.719 68.868 0.241 0.000 0.977 199 T HN 0.747 nan 8.240 nan 0.000 0.527 200 T N -1.482 113.016 114.554 -0.092 0.000 2.901 200 T HA 0.637 4.990 4.350 0.005 0.000 0.293 200 T C -3.413 170.662 174.700 -1.043 0.000 1.084 200 T CA -2.374 59.315 62.100 -0.686 0.000 1.008 200 T CB 1.789 70.375 68.868 -0.469 0.000 1.170 200 T HN -0.245 nan 8.240 nan 0.000 0.509 201 P HA 0.141 nan 4.420 nan 0.000 0.266 201 P C -1.670 174.971 177.300 -1.099 0.000 1.193 201 P CA -1.056 60.915 63.100 -1.882 0.000 0.770 201 P CB 0.134 30.020 31.700 -3.024 0.000 0.836 202 P HA 0.020 nan 4.420 nan 0.000 0.247 202 P C 0.203 177.268 177.300 -0.392 0.000 1.225 202 P CA 0.395 63.110 63.100 -0.642 0.000 0.768 202 P CB -0.138 31.448 31.700 -0.190 0.000 1.020 203 L N -2.731 118.268 121.223 -0.374 0.000 3.839 203 L HA -0.206 4.137 4.340 0.005 0.000 0.416 203 L C 0.381 177.230 176.870 -0.035 0.000 1.195 203 L CA 0.053 54.800 54.840 -0.156 0.000 0.946 203 L CB -2.310 39.678 42.059 -0.118 0.000 1.891 203 L HN 0.087 nan 8.230 nan 0.000 0.963 204 L N 0.814 122.014 121.223 -0.038 0.000 2.490 204 L HA 0.009 4.352 4.340 0.005 0.000 0.274 204 L C 1.247 178.133 176.870 0.026 0.000 1.201 204 L CA 0.442 55.278 54.840 -0.006 0.000 0.869 204 L CB 0.164 42.205 42.059 -0.030 0.000 1.123 204 L HN 0.171 nan 8.230 nan 0.000 0.484 205 E N 2.788 123.008 120.200 0.032 0.000 2.122 205 E HA 0.124 4.477 4.350 0.005 0.000 0.288 205 E C -0.219 176.397 176.600 0.025 0.000 1.260 205 E CA -0.242 56.192 56.400 0.056 0.000 1.344 205 E CB 0.119 29.858 29.700 0.064 0.000 1.337 205 E HN 0.623 nan 8.360 nan 0.000 0.484 206 C N 0.919 120.222 119.300 0.005 0.000 3.386 206 C HA 0.232 4.695 4.460 0.005 0.000 0.279 206 C C 0.498 175.469 174.990 -0.032 0.000 1.508 206 C CA -0.520 58.481 59.018 -0.028 0.000 1.801 206 C CB -0.364 27.326 27.740 -0.083 0.000 2.798 206 C HN 0.264 nan 8.230 nan 0.000 0.605 207 V N 1.429 121.319 119.914 -0.041 0.000 2.435 207 V HA 0.426 4.549 4.120 0.005 0.000 0.290 207 V C 0.128 176.092 176.094 -0.217 0.000 1.030 207 V CA 0.234 62.428 62.300 -0.177 0.000 0.881 207 V CB 1.765 33.383 31.823 -0.342 0.000 0.983 207 V HN 0.331 nan 8.190 nan 0.000 0.445 208 T N 4.479 118.853 114.554 -0.300 0.000 2.738 208 T HA 0.327 4.680 4.350 0.005 0.000 0.298 208 T C -0.617 173.824 174.700 -0.431 0.000 0.962 208 T CA -0.054 61.877 62.100 -0.281 0.000 0.972 208 T CB 0.137 68.846 68.868 -0.265 0.000 0.928 208 T HN 0.564 nan 8.240 nan 0.000 0.474 209 W N 3.705 124.763 121.300 -0.403 0.000 2.316 209 W HA 0.579 5.240 4.660 0.001 0.000 0.311 209 W C -0.019 176.348 176.519 -0.254 0.000 1.217 209 W CA -0.755 56.362 57.345 -0.379 0.000 1.199 209 W CB 0.591 29.696 29.460 -0.591 0.000 1.202 209 W HN 0.442 nan 8.180 nan 0.000 0.528 210 I N 4.676 125.250 120.570 0.007 0.000 2.466 210 I HA 0.203 4.376 4.170 0.005 0.000 0.279 210 I C -0.840 175.316 176.117 0.065 0.000 1.033 210 I CA -0.872 60.394 61.300 -0.057 0.000 1.123 210 I CB 0.908 38.686 38.000 -0.371 0.000 1.237 210 I HN -0.081 nan 8.210 nan 0.000 0.460 211 V N 6.969 127.008 119.914 0.210 0.000 2.347 211 V HA 0.366 4.489 4.120 0.005 0.000 0.280 211 V C 0.386 176.626 176.094 0.244 0.000 1.021 211 V CA -0.596 61.796 62.300 0.153 0.000 0.847 211 V CB 1.594 33.486 31.823 0.116 0.000 0.990 211 V HN 0.497 nan 8.190 nan 0.000 0.444 212 L N 4.342 125.614 121.223 0.082 0.000 2.426 212 L HA 0.249 4.592 4.340 0.005 0.000 0.271 212 L C 1.650 178.584 176.870 0.108 0.000 1.169 212 L CA 0.015 54.894 54.840 0.064 0.000 0.836 212 L CB 0.484 42.543 42.059 -0.000 0.000 1.112 212 L HN 0.705 nan 8.230 nan 0.000 0.465 213 K N 2.277 122.607 120.400 -0.116 0.000 2.062 213 K HA -0.071 4.252 4.320 0.005 0.000 0.205 213 K C 0.700 177.329 176.600 0.048 0.000 1.051 213 K CA 0.794 56.982 56.287 -0.166 0.000 0.941 213 K CB 0.236 32.281 32.500 -0.757 0.000 0.719 213 K HN 0.617 nan 8.250 nan 0.000 0.440 214 E N 2.579 122.754 120.200 -0.041 0.000 2.223 214 E HA 0.126 4.479 4.350 0.005 0.000 0.282 214 E C -2.346 174.285 176.600 0.053 0.000 1.046 214 E CA -2.491 53.911 56.400 0.003 0.000 0.857 214 E CB 0.924 30.595 29.700 -0.048 0.000 1.055 214 E HN 0.165 nan 8.360 nan 0.000 0.409 215 P HA 0.180 nan 4.420 nan 0.000 0.278 215 P C -0.294 177.047 177.300 0.069 0.000 1.258 215 P CA -0.365 62.771 63.100 0.061 0.000 0.811 215 P CB 0.926 32.633 31.700 0.011 0.000 1.063 216 I N -2.321 118.296 120.570 0.079 0.000 2.577 216 I HA 0.527 4.700 4.170 0.005 0.000 0.305 216 I C -0.232 175.937 176.117 0.086 0.000 0.986 216 I CA -0.752 60.595 61.300 0.077 0.000 1.189 216 I CB 1.595 39.647 38.000 0.087 0.000 1.355 216 I HN 0.066 nan 8.210 nan 0.000 0.476 217 S N 3.619 119.359 115.700 0.067 0.000 2.462 217 S HA 0.660 5.133 4.470 0.005 0.000 0.294 217 S C -0.220 174.400 174.600 0.033 0.000 1.144 217 S CA -0.678 57.555 58.200 0.055 0.000 1.088 217 S CB 1.634 64.860 63.200 0.044 0.000 1.009 217 S HN 0.640 nan 8.310 nan 0.000 0.484 218 V N 0.704 120.622 119.914 0.007 0.000 2.914 218 V HA 0.881 5.004 4.120 0.005 0.000 0.314 218 V C 0.094 176.154 176.094 -0.058 0.000 1.084 218 V CA -1.113 61.161 62.300 -0.042 0.000 0.963 218 V CB 1.601 33.354 31.823 -0.117 0.000 1.025 218 V HN 0.845 nan 8.190 nan 0.000 0.432 219 S N 1.523 117.179 115.700 -0.073 0.000 2.632 219 S HA 0.296 4.770 4.470 0.005 0.000 0.267 219 S C 1.402 175.945 174.600 -0.094 0.000 1.276 219 S CA 0.152 58.314 58.200 -0.064 0.000 0.998 219 S CB 1.200 64.371 63.200 -0.049 0.000 0.953 219 S HN 1.874 nan 8.310 nan 0.000 0.547 220 S N 0.991 116.651 115.700 -0.067 0.000 2.382 220 S HA -0.178 4.295 4.470 0.005 0.000 0.228 220 S C 1.359 175.906 174.600 -0.088 0.000 1.027 220 S CA 1.316 59.475 58.200 -0.069 0.000 0.991 220 S CB -0.877 62.300 63.200 -0.038 0.000 0.823 220 S HN 0.787 nan 8.310 nan 0.000 0.469 221 E N 1.787 121.942 120.200 -0.075 0.000 2.077 221 E HA -0.102 4.251 4.350 0.005 0.000 0.193 221 E C 2.407 178.938 176.600 -0.114 0.000 0.989 221 E CA 1.530 57.886 56.400 -0.073 0.000 0.800 221 E CB -0.429 29.241 29.700 -0.050 0.000 0.746 221 E HN 0.713 nan 8.360 nan 0.000 0.452 222 Q N -0.116 119.591 119.800 -0.155 0.000 2.050 222 Q HA -0.102 4.241 4.340 0.005 0.000 0.202 222 Q C 2.342 178.070 176.000 -0.454 0.000 0.980 222 Q CA 1.406 57.064 55.803 -0.242 0.000 0.840 222 Q CB -0.267 28.326 28.738 -0.243 0.000 0.898 222 Q HN 0.211 nan 8.270 nan 0.000 0.424 223 V N 0.897 120.515 119.914 -0.493 0.000 2.626 223 V HA -0.175 3.948 4.120 0.005 0.000 0.252 223 V C 1.943 177.846 176.094 -0.319 0.000 1.067 223 V CA 1.122 63.043 62.300 -0.633 0.000 1.081 223 V CB -0.227 31.358 31.823 -0.397 0.000 0.686 223 V HN 0.338 nan 8.190 nan 0.000 0.468 224 L N -0.416 120.702 121.223 -0.175 0.000 2.131 224 L HA -0.186 4.157 4.340 0.005 0.000 0.210 224 L C 2.596 179.435 176.870 -0.050 0.000 1.092 224 L CA 1.813 56.610 54.840 -0.072 0.000 0.759 224 L CB -0.471 41.560 42.059 -0.048 0.000 0.903 224 L HN 0.297 nan 8.230 nan 0.000 0.435 225 K N -1.014 119.342 120.400 -0.073 0.000 2.217 225 K HA -0.101 4.222 4.320 0.005 0.000 0.202 225 K C 2.014 178.622 176.600 0.013 0.000 1.051 225 K CA 0.858 57.127 56.287 -0.029 0.000 0.952 225 K CB -0.053 32.426 32.500 -0.035 0.000 0.736 225 K HN 0.069 nan 8.250 nan 0.000 0.453 226 F N 1.719 121.444 119.950 -0.376 0.000 2.134 226 F HA -0.109 4.429 4.527 0.019 0.000 0.299 226 F C 1.906 177.529 175.800 -0.296 0.000 1.097 226 F CA 1.216 58.828 58.000 -0.647 0.000 1.264 226 F CB -0.407 37.789 39.000 -1.339 0.000 1.001 226 F HN -0.083 nan 8.300 nan 0.000 0.479 227 R N 0.072 120.629 120.500 0.095 0.000 2.339 227 R HA -0.061 4.283 4.340 0.005 0.000 0.199 227 R C 1.545 177.929 176.300 0.139 0.000 1.018 227 R CA 0.467 56.720 56.100 0.255 0.000 1.036 227 R CB -0.221 30.205 30.300 0.209 0.000 0.899 227 R HN 0.277 nan 8.270 nan 0.000 0.473 228 K N 0.218 120.660 120.400 0.069 0.000 2.393 228 K HA 0.136 4.459 4.320 0.005 0.000 0.193 228 K C 0.416 177.025 176.600 0.015 0.000 1.026 228 K CA 0.022 56.326 56.287 0.029 0.000 1.064 228 K CB 0.344 32.844 32.500 -0.001 0.000 0.833 228 K HN 0.080 nan 8.250 nan 0.000 0.521 229 L N 1.321 122.565 121.223 0.034 0.000 2.474 229 L HA 0.023 4.367 4.340 0.005 0.000 0.259 229 L C 0.157 177.011 176.870 -0.025 0.000 1.232 229 L CA 0.144 54.992 54.840 0.013 0.000 0.821 229 L CB 0.272 42.384 42.059 0.088 0.000 1.108 229 L HN 0.145 nan 8.230 nan 0.000 0.495 230 N N -0.325 118.351 118.700 -0.040 0.000 2.272 230 N HA 0.290 5.033 4.740 0.005 0.000 0.305 230 N C 0.068 175.555 175.510 -0.038 0.000 1.103 230 N CA -0.626 52.395 53.050 -0.048 0.000 0.791 230 N CB 1.746 40.236 38.487 0.005 0.000 1.356 230 N HN 0.415 nan 8.380 nan 0.000 0.486 231 F N 0.304 120.255 119.950 0.002 0.000 2.335 231 F HA -0.024 4.484 4.527 -0.032 0.000 0.296 231 F C 1.652 177.403 175.800 -0.082 0.000 1.091 231 F CA -0.002 57.962 58.000 -0.060 0.000 1.399 231 F CB 0.188 39.151 39.000 -0.061 0.000 1.067 231 F HN 0.517 nan 8.300 nan 0.000 0.520 232 N N 1.146 119.938 118.700 0.152 0.000 2.354 232 N HA 0.150 4.893 4.740 0.005 0.000 0.246 232 N C 0.202 175.730 175.510 0.030 0.000 1.285 232 N CA 0.203 53.291 53.050 0.063 0.000 0.925 232 N CB 0.598 39.118 38.487 0.056 0.000 1.174 232 N HN 0.043 nan 8.380 nan 0.000 0.478 233 G N -0.950 107.856 108.800 0.010 0.000 2.522 233 G HA2 0.158 4.121 3.960 0.005 0.000 0.304 233 G HA3 0.158 4.121 3.960 0.005 0.000 0.304 233 G C -0.523 174.379 174.900 0.002 0.000 1.210 233 G CA -0.610 44.491 45.100 0.002 0.000 0.960 233 G HN 0.750 nan 8.290 nan 0.000 0.497 234 E N -0.735 119.464 120.200 -0.003 0.000 2.452 234 E HA 0.320 4.673 4.350 0.005 0.000 0.261 234 E C 1.362 177.960 176.600 -0.002 0.000 0.987 234 E CA 0.941 57.339 56.400 -0.003 0.000 0.926 234 E CB 0.080 29.776 29.700 -0.007 0.000 0.934 234 E HN 1.079 nan 8.360 nan 0.000 0.452 235 G N 3.367 112.167 108.800 -0.001 0.000 2.179 235 G HA2 -0.293 3.670 3.960 0.005 0.000 0.260 235 G HA3 -0.293 3.670 3.960 0.005 0.000 0.260 235 G C -0.074 174.827 174.900 0.002 0.000 0.977 235 G CA 0.562 45.662 45.100 -0.000 0.000 0.641 235 G HN 0.605 nan 8.290 nan 0.000 0.533 236 E N 0.614 120.817 120.200 0.005 0.000 2.232 236 E HA 0.489 4.842 4.350 0.005 0.000 0.265 236 E C -2.488 174.120 176.600 0.013 0.000 1.001 236 E CA -2.186 54.218 56.400 0.007 0.000 0.870 236 E CB 0.861 30.565 29.700 0.007 0.000 1.175 236 E HN 0.085 nan 8.360 nan 0.000 0.407 237 P HA -0.071 nan 4.420 nan 0.000 0.265 237 P C -0.759 176.560 177.300 0.033 0.000 1.193 237 P CA 0.355 63.468 63.100 0.022 0.000 0.765 237 P CB 0.392 32.104 31.700 0.021 0.000 0.823 238 E N 2.217 122.438 120.200 0.034 0.000 2.324 238 E HA 0.046 4.399 4.350 0.005 0.000 0.271 238 E C -0.488 176.150 176.600 0.064 0.000 1.028 238 E CA -0.131 56.295 56.400 0.043 0.000 0.890 238 E CB 0.370 30.090 29.700 0.033 0.000 1.004 238 E HN 0.220 nan 8.360 nan 0.000 0.431 239 E N 5.097 125.352 120.200 0.091 0.000 2.325 239 E HA 0.212 4.565 4.350 0.005 0.000 0.248 239 E C -1.099 175.579 176.600 0.130 0.000 0.912 239 E CA -0.499 55.989 56.400 0.147 0.000 0.782 239 E CB 0.587 30.413 29.700 0.210 0.000 1.264 239 E HN 0.502 nan 8.360 nan 0.000 0.417 240 L N 3.812 125.080 121.223 0.076 0.000 2.525 240 L HA 0.111 4.454 4.340 0.005 0.000 0.278 240 L C 1.010 177.739 176.870 -0.235 0.000 1.218 240 L CA 0.395 55.227 54.840 -0.013 0.000 0.878 240 L CB 0.322 42.407 42.059 0.043 0.000 1.127 240 L HN 0.584 nan 8.230 nan 0.000 0.492 241 M N 6.060 125.386 119.600 -0.457 0.000 2.557 241 M HA 0.330 4.813 4.480 0.005 0.000 0.328 241 M C -0.747 175.290 176.300 -0.439 0.000 1.423 241 M CA -0.314 54.316 55.300 -1.116 0.000 1.418 241 M CB -0.120 32.084 32.600 -0.661 0.000 1.381 241 M HN 0.462 nan 8.290 nan 0.000 0.467 242 V N 0.831 120.523 119.914 -0.369 0.000 3.114 242 V HA 0.566 4.689 4.120 0.005 0.000 0.308 242 V C -0.400 175.675 176.094 -0.032 0.000 1.168 242 V CA -0.941 61.307 62.300 -0.086 0.000 1.015 242 V CB 1.948 33.860 31.823 0.148 0.000 1.050 242 V HN 0.728 nan 8.190 nan 0.000 0.433 243 D N 2.277 122.700 120.400 0.037 0.000 2.689 243 D HA -0.153 4.490 4.640 0.005 0.000 0.237 243 D C 0.252 176.395 176.300 -0.262 0.000 1.148 243 D CA 1.382 55.459 54.000 0.128 0.000 0.656 243 D CB -0.879 39.987 40.800 0.111 0.000 1.050 243 D HN 1.068 nan 8.370 nan 0.000 0.426 244 N N 0.320 118.784 118.700 -0.394 0.000 2.758 244 N HA 0.061 4.804 4.740 0.005 0.000 0.293 244 N C -0.075 175.120 175.510 -0.525 0.000 1.273 244 N CA -0.579 51.820 53.050 -1.086 0.000 1.022 244 N CB -0.404 37.647 38.487 -0.728 0.000 1.334 244 N HN 0.431 nan 8.380 nan 0.000 0.519 245 W N -0.494 120.687 121.300 -0.198 0.000 2.761 245 W HA 0.558 5.220 4.660 0.003 0.000 0.340 245 W C -0.534 176.167 176.519 0.303 0.000 1.072 245 W CA -1.086 56.349 57.345 0.150 0.000 1.215 245 W CB 0.765 30.291 29.460 0.109 0.000 1.420 245 W HN -0.143 nan 8.180 nan 0.000 0.519 246 R N 3.855 124.643 120.500 0.481 0.000 2.368 246 R HA 0.423 4.766 4.340 0.005 0.000 0.302 246 R C -2.148 174.335 176.300 0.306 0.000 1.002 246 R CA -1.567 54.687 56.100 0.256 0.000 0.929 246 R CB 1.704 32.176 30.300 0.287 0.000 1.073 246 R HN 0.189 nan 8.270 nan 0.000 0.464 247 P HA 0.077 nan 4.420 nan 0.000 0.274 247 P C -0.933 176.428 177.300 0.101 0.000 1.256 247 P CA -0.328 62.931 63.100 0.265 0.000 0.795 247 P CB 0.640 32.433 31.700 0.155 0.000 1.038 248 A N 1.857 124.718 122.820 0.068 0.000 2.531 248 A HA 0.105 4.428 4.320 0.005 0.000 0.236 248 A C 0.496 178.064 177.584 -0.027 0.000 1.062 248 A CA 0.267 52.292 52.037 -0.019 0.000 0.760 248 A CB -0.444 18.538 19.000 -0.029 0.000 0.995 248 A HN 0.446 nan 8.150 nan 0.000 0.501 249 Q N 0.840 120.611 119.800 -0.048 0.000 2.297 249 Q HA 0.466 4.809 4.340 0.005 0.000 0.269 249 Q C -2.548 173.428 176.000 -0.039 0.000 1.051 249 Q CA -2.146 53.639 55.803 -0.031 0.000 0.869 249 Q CB 0.281 29.015 28.738 -0.007 0.000 1.346 249 Q HN 0.468 nan 8.270 nan 0.000 0.457 250 P HA -0.048 nan 4.420 nan 0.000 0.262 250 P C 0.521 177.805 177.300 -0.027 0.000 1.182 250 P CA 0.019 63.103 63.100 -0.028 0.000 0.761 250 P CB 0.432 32.121 31.700 -0.017 0.000 0.795 251 L N 4.426 125.623 121.223 -0.044 0.000 2.141 251 L HA -0.101 4.243 4.340 0.005 0.000 0.209 251 L C 1.086 177.952 176.870 -0.007 0.000 1.094 251 L CA 1.578 56.388 54.840 -0.050 0.000 0.763 251 L CB -0.764 41.250 42.059 -0.075 0.000 0.908 251 L HN 0.413 nan 8.230 nan 0.000 0.437 252 K N -1.153 119.244 120.400 -0.005 0.000 1.939 252 K HA -0.371 3.952 4.320 0.005 0.000 0.165 252 K C 0.401 177.010 176.600 0.016 0.000 1.508 252 K CA 1.622 57.914 56.287 0.009 0.000 0.525 252 K CB -1.337 31.176 32.500 0.021 0.000 0.615 252 K HN 0.316 nan 8.250 nan 0.000 0.888 253 N N 2.299 121.015 118.700 0.028 0.000 3.254 253 N HA 0.078 4.821 4.740 0.005 0.000 0.308 253 N C -1.098 174.441 175.510 0.048 0.000 1.281 253 N CA 0.284 53.354 53.050 0.033 0.000 1.212 253 N CB 0.005 38.511 38.487 0.032 0.000 1.478 253 N HN 0.215 nan 8.380 nan 0.000 0.548 254 R N 0.243 120.772 120.500 0.048 0.000 2.808 254 R HA 0.408 4.751 4.340 0.005 0.000 0.272 254 R C -0.902 175.430 176.300 0.054 0.000 0.995 254 R CA -0.792 55.352 56.100 0.074 0.000 0.917 254 R CB 1.924 32.293 30.300 0.115 0.000 1.217 254 R HN 0.300 nan 8.270 nan 0.000 0.471 255 Q N 1.568 121.415 119.800 0.079 0.000 2.356 255 Q HA 0.469 4.812 4.340 0.005 0.000 0.270 255 Q C -0.816 175.247 176.000 0.105 0.000 1.058 255 Q CA -0.670 55.171 55.803 0.063 0.000 0.802 255 Q CB 2.898 31.668 28.738 0.053 0.000 1.303 255 Q HN 0.417 nan 8.270 nan 0.000 0.444 256 I N 2.723 123.340 120.570 0.078 0.000 2.342 256 I HA 0.281 4.454 4.170 0.005 0.000 0.291 256 I C -0.082 176.129 176.117 0.155 0.000 1.010 256 I CA -0.627 60.757 61.300 0.140 0.000 1.308 256 I CB 0.638 38.658 38.000 0.034 0.000 1.400 256 I HN 0.224 nan 8.210 nan 0.000 0.488 257 K N 5.005 125.529 120.400 0.206 0.000 2.156 257 K HA 0.740 5.063 4.320 0.005 0.000 0.254 257 K C -0.634 176.064 176.600 0.164 0.000 0.950 257 K CA -0.622 55.745 56.287 0.134 0.000 0.849 257 K CB 2.235 34.784 32.500 0.081 0.000 1.100 257 K HN 0.653 nan 8.250 nan 0.000 0.434 258 A N 0.748 123.568 122.820 0.000 0.000 2.324 258 A HA 0.352 4.675 4.320 0.005 0.000 0.330 258 A C 0.789 178.175 177.584 -0.329 0.000 1.165 258 A CA -0.434 51.447 52.037 -0.261 0.000 0.813 258 A CB 0.658 19.301 19.000 -0.595 0.000 1.197 258 A HN 0.717 nan 8.150 nan 0.000 0.484 259 S N 0.515 115.924 115.700 -0.484 0.000 2.593 259 S HA 0.351 4.824 4.470 0.005 0.000 0.217 259 S C 0.151 174.792 174.600 0.069 0.000 0.966 259 S CA 0.283 58.263 58.200 -0.368 0.000 0.914 259 S CB -0.806 61.754 63.200 -1.066 0.000 0.776 259 S HN 1.130 nan 8.310 nan 0.000 0.523 260 F N -0.403 119.511 119.950 -0.060 0.000 2.726 260 F HA 0.935 5.465 4.527 0.005 0.000 0.324 260 F C -0.730 174.949 175.800 -0.201 0.000 1.140 260 F CA -1.506 56.396 58.000 -0.163 0.000 0.964 260 F CB 0.956 39.817 39.000 -0.231 0.000 1.399 260 F HN 0.010 nan 8.300 nan 0.000 0.491 261 K N 0.000 120.271 120.400 -0.214 0.000 2.780 261 K HA 0.000 4.323 4.320 0.005 0.000 0.191 261 K CA 0.000 56.157 56.287 -0.216 0.000 0.838 261 K CB 0.000 32.258 32.500 -0.403 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543