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 2vla_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNYNPEEQFR CTIIRGKAKN MLDNLLPAYA NIIDDICPCD KASFVKDFNN DATA SEQUENCE RLIEILGEET TKKTLDNHRT EIAGKLFGMF YEDDEVIFPS GRTNKYIEDS DATA SEQUENCE DQPAFFKDIC FKFQFPNGMD KLDKVIEKVG AKIQIRQFPY ILQVLLTADN DATA SEQUENCE NNIQLSKDDI AYYVLNSLQV LQGKIKPIEV IEKIIEDRSN DITKKVRHPG DATA SEQUENCE KETSYSMQHI REQLNYLELA NLIRIDGNLV KLNYREAENI NYIAQFWGNK DATA SEQUENCE PEFNAYKYDF TSEDDKKSFF KDWQQYYSNV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.362 176.300 0.103 0.000 1.140 1 M CA 0.000 55.350 55.300 0.083 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 N N 0.330 119.093 118.700 0.105 0.000 2.735 2 N HA -0.146 4.600 4.740 0.010 0.000 0.248 2 N C -0.700 174.896 175.510 0.143 0.000 1.083 2 N CA 1.326 54.434 53.050 0.097 0.000 0.703 2 N CB -1.447 37.078 38.487 0.063 0.000 1.005 2 N HN 1.694 nan 8.380 nan 0.000 0.550 3 Y N 1.878 122.204 120.300 0.043 0.000 2.729 3 Y HA 0.179 4.735 4.550 0.010 0.000 0.331 3 Y C 0.367 176.302 175.900 0.059 0.000 1.208 3 Y CA -0.311 57.821 58.100 0.053 0.000 1.521 3 Y CB 0.169 38.670 38.460 0.068 0.000 1.233 3 Y HN 0.157 nan 8.280 nan 0.000 0.539 4 N N 8.884 127.460 118.700 -0.207 0.000 2.617 4 N HA 0.338 5.084 4.740 0.010 0.000 0.263 4 N C -2.446 172.835 175.510 -0.382 0.000 1.074 4 N CA -2.377 50.487 53.050 -0.309 0.000 0.841 4 N CB 1.544 39.967 38.487 -0.107 0.000 1.221 4 N HN 0.335 nan 8.380 nan 0.000 0.529 5 P HA -0.033 nan 4.420 nan 0.000 0.234 5 P C 0.519 177.620 177.300 -0.332 0.000 1.167 5 P CA 0.708 63.550 63.100 -0.430 0.000 0.763 5 P CB 0.598 32.068 31.700 -0.383 0.000 0.835 6 E N 0.604 120.708 120.200 -0.161 0.000 2.204 6 E HA -0.124 4.232 4.350 0.010 0.000 0.195 6 E C 0.298 176.848 176.600 -0.084 0.000 0.990 6 E CA 0.562 56.925 56.400 -0.061 0.000 0.821 6 E CB -0.171 29.519 29.700 -0.017 0.000 0.750 6 E HN 0.523 nan 8.360 nan 0.000 0.477 7 E N 1.945 122.091 120.200 -0.091 0.000 2.159 7 E HA 0.028 4.384 4.350 0.010 0.000 0.272 7 E C -0.206 176.354 176.600 -0.067 0.000 1.138 7 E CA 0.055 56.425 56.400 -0.050 0.000 0.915 7 E CB 0.494 30.179 29.700 -0.026 0.000 1.028 7 E HN 0.070 nan 8.360 nan 0.000 0.423 8 Q N 2.088 121.865 119.800 -0.037 0.000 2.301 8 Q HA 0.517 4.863 4.340 0.010 0.000 0.267 8 Q C -1.073 174.991 176.000 0.106 0.000 1.035 8 Q CA -0.770 55.011 55.803 -0.037 0.000 0.856 8 Q CB 2.246 30.931 28.738 -0.088 0.000 1.337 8 Q HN 0.484 nan 8.270 nan 0.000 0.450 9 F N 1.070 120.981 119.950 -0.065 0.000 2.689 9 F HA 0.284 4.816 4.527 0.009 0.000 0.332 9 F C -0.758 175.006 175.800 -0.059 0.000 1.209 9 F CA -0.606 57.361 58.000 -0.055 0.000 1.028 9 F CB 1.189 40.139 39.000 -0.084 0.000 1.291 9 F HN 0.422 nan 8.300 nan 0.000 0.500 10 R N 5.363 125.600 120.500 -0.439 0.000 2.370 10 R HA 0.439 4.785 4.340 0.010 0.000 0.309 10 R C -1.366 174.616 176.300 -0.529 0.000 1.059 10 R CA 0.152 56.040 56.100 -0.354 0.000 0.981 10 R CB 0.393 30.451 30.300 -0.403 0.000 0.972 10 R HN 0.727 nan 8.270 nan 0.000 0.437 11 C N 5.926 125.051 119.300 -0.292 0.000 2.653 11 C HA 0.363 4.829 4.460 0.010 0.000 0.291 11 C C 0.261 174.999 174.990 -0.421 0.000 1.064 11 C CA -0.390 58.414 59.018 -0.357 0.000 1.469 11 C CB -0.103 27.406 27.740 -0.384 0.000 1.861 11 C HN 0.980 nan 8.230 nan 0.000 0.434 12 T N 3.002 117.288 114.554 -0.447 0.000 2.874 12 T HA 0.674 5.030 4.350 0.010 0.000 0.281 12 T C 0.005 174.740 174.700 0.059 0.000 0.994 12 T CA -0.469 61.387 62.100 -0.407 0.000 1.015 12 T CB 1.171 69.744 68.868 -0.491 0.000 1.028 12 T HN 0.884 nan 8.240 nan 0.000 0.523 13 I N -1.659 119.033 120.570 0.204 0.000 3.023 13 I HA 0.624 4.801 4.170 0.010 0.000 0.312 13 I C -0.151 176.091 176.117 0.207 0.000 1.056 13 I CA -1.949 59.538 61.300 0.311 0.000 1.033 13 I CB 1.216 39.457 38.000 0.403 0.000 1.233 13 I HN 0.618 nan 8.210 nan 0.000 0.462 14 I N 2.397 123.092 120.570 0.208 0.000 2.845 14 I HA 0.012 4.188 4.170 0.010 0.000 0.296 14 I C 0.850 177.061 176.117 0.158 0.000 1.216 14 I CA 0.400 61.778 61.300 0.130 0.000 1.438 14 I CB 0.153 38.208 38.000 0.092 0.000 1.342 14 I HN 0.637 nan 8.210 nan 0.000 0.577 15 R N 4.716 125.274 120.500 0.097 0.000 2.389 15 R HA 0.273 4.619 4.340 0.010 0.000 0.295 15 R C 0.237 176.594 176.300 0.095 0.000 1.075 15 R CA -0.250 55.912 56.100 0.104 0.000 1.005 15 R CB 0.717 31.055 30.300 0.065 0.000 0.987 15 R HN 0.810 nan 8.270 nan 0.000 0.452 16 G N 2.358 111.242 108.800 0.139 0.000 2.594 16 G HA2 0.082 4.048 3.960 0.010 0.000 0.243 16 G HA3 0.082 4.048 3.960 0.010 0.000 0.243 16 G C -0.230 174.708 174.900 0.063 0.000 1.229 16 G CA -0.375 44.815 45.100 0.150 0.000 0.843 16 G HN 0.771 nan 8.290 nan 0.000 0.578 17 K N 0.538 120.958 120.400 0.033 0.000 2.521 17 K HA 0.303 4.629 4.320 0.010 0.000 0.213 17 K C 1.288 177.971 176.600 0.138 0.000 1.223 17 K CA 0.387 56.665 56.287 -0.015 0.000 1.013 17 K CB 1.458 33.730 32.500 -0.381 0.000 1.017 17 K HN 0.400 nan 8.250 nan 0.000 0.591 18 A N 0.754 123.710 122.820 0.228 0.000 2.469 18 A HA 0.129 4.455 4.320 0.010 0.000 0.245 18 A C 1.609 179.359 177.584 0.277 0.000 1.221 18 A CA 0.113 52.342 52.037 0.320 0.000 0.946 18 A CB 0.231 19.538 19.000 0.511 0.000 1.049 18 A HN -0.011 nan 8.150 nan 0.000 0.529 19 K N 1.344 121.879 120.400 0.225 0.000 2.001 19 K HA -0.096 4.230 4.320 0.010 0.000 0.208 19 K C 1.543 178.199 176.600 0.094 0.000 1.048 19 K CA 2.041 58.415 56.287 0.145 0.000 0.932 19 K CB -0.254 32.296 32.500 0.083 0.000 0.715 19 K HN 0.360 nan 8.250 nan 0.000 0.437 20 N N -0.048 118.703 118.700 0.085 0.000 2.149 20 N HA -0.137 4.609 4.740 0.010 0.000 0.188 20 N C 0.765 176.309 175.510 0.057 0.000 1.019 20 N CA 1.376 54.462 53.050 0.060 0.000 0.857 20 N CB 0.029 38.552 38.487 0.060 0.000 0.997 20 N HN 0.315 nan 8.380 nan 0.000 0.426 21 M N -0.009 119.635 119.600 0.073 0.000 2.778 21 M HA 0.155 4.641 4.480 0.010 0.000 0.359 21 M C 0.734 177.066 176.300 0.052 0.000 1.216 21 M CA -0.248 55.083 55.300 0.051 0.000 0.935 21 M CB 0.733 33.357 32.600 0.041 0.000 1.330 21 M HN -0.042 nan 8.290 nan 0.000 0.516 22 L N 1.403 122.674 121.223 0.081 0.000 2.079 22 L HA -0.188 4.158 4.340 0.010 0.000 0.210 22 L C 1.706 178.612 176.870 0.060 0.000 1.081 22 L CA 2.157 57.062 54.840 0.108 0.000 0.752 22 L CB -0.327 41.808 42.059 0.127 0.000 0.896 22 L HN 0.335 nan 8.230 nan 0.000 0.433 23 D N -1.091 119.336 120.400 0.045 0.000 2.312 23 D HA -0.112 4.534 4.640 0.010 0.000 0.211 23 D C 1.356 177.668 176.300 0.021 0.000 0.964 23 D CA 0.619 54.643 54.000 0.040 0.000 0.877 23 D CB 0.132 40.954 40.800 0.036 0.000 0.924 23 D HN 0.475 nan 8.370 nan 0.000 0.515 24 N N 0.322 119.021 118.700 -0.002 0.000 2.368 24 N HA 0.051 4.797 4.740 0.010 0.000 0.178 24 N C 2.089 177.548 175.510 -0.086 0.000 1.021 24 N CA 0.115 53.146 53.050 -0.031 0.000 0.875 24 N CB 0.032 38.499 38.487 -0.034 0.000 1.020 24 N HN 0.184 nan 8.380 nan 0.000 0.433 25 L N 0.474 121.621 121.223 -0.126 0.000 2.109 25 L HA -0.061 4.285 4.340 0.010 0.000 0.207 25 L C 2.153 178.767 176.870 -0.428 0.000 1.086 25 L CA 0.483 55.114 54.840 -0.348 0.000 0.760 25 L CB -0.198 41.658 42.059 -0.338 0.000 0.910 25 L HN 0.100 nan 8.230 nan 0.000 0.437 26 L N 0.586 121.726 121.223 -0.138 0.000 2.027 26 L HA -0.070 4.277 4.340 0.010 0.000 0.206 26 L C -0.505 176.405 176.870 0.067 0.000 1.074 26 L CA 2.014 56.822 54.840 -0.054 0.000 0.745 26 L CB -1.413 40.525 42.059 -0.202 0.000 0.898 26 L HN 0.054 nan 8.230 nan 0.000 0.433 27 P HA -0.126 nan 4.420 nan 0.000 0.217 27 P C 1.527 178.881 177.300 0.090 0.000 1.150 27 P CA 1.882 65.083 63.100 0.168 0.000 0.832 27 P CB -0.171 31.577 31.700 0.080 0.000 0.787 28 A N -1.182 121.630 122.820 -0.014 0.000 1.858 28 A HA -0.236 4.090 4.320 0.010 0.000 0.216 28 A C 2.050 179.673 177.584 0.064 0.000 1.190 28 A CA 1.508 53.518 52.037 -0.046 0.000 0.617 28 A CB -1.971 16.936 19.000 -0.156 0.000 0.827 28 A HN 0.074 nan 8.150 nan 0.000 0.443 29 Y N -0.025 120.341 120.300 0.110 0.000 2.114 29 Y HA -0.175 4.382 4.550 0.013 0.000 0.282 29 Y C 3.008 179.055 175.900 0.244 0.000 1.165 29 Y CA 0.568 58.798 58.100 0.216 0.000 1.148 29 Y CB -1.254 37.409 38.460 0.339 0.000 0.972 29 Y HN 0.333 nan 8.280 nan 0.000 0.504 30 A N 0.170 123.228 122.820 0.396 0.000 1.898 30 A HA -0.178 4.148 4.320 0.010 0.000 0.216 30 A C 2.177 179.907 177.584 0.243 0.000 1.181 30 A CA 1.793 54.041 52.037 0.351 0.000 0.620 30 A CB -0.645 18.608 19.000 0.423 0.000 0.819 30 A HN 0.426 nan 8.150 nan 0.000 0.442 31 N N 0.013 118.814 118.700 0.167 0.000 2.216 31 N HA -0.034 4.712 4.740 0.010 0.000 0.183 31 N C 1.688 177.248 175.510 0.083 0.000 1.017 31 N CA 1.250 54.357 53.050 0.095 0.000 0.861 31 N CB -0.376 38.137 38.487 0.043 0.000 0.986 31 N HN 0.551 nan 8.380 nan 0.000 0.428 32 I N 1.077 121.691 120.570 0.073 0.000 2.127 32 I HA -0.253 3.923 4.170 0.010 0.000 0.241 32 I C 2.052 178.254 176.117 0.142 0.000 1.075 32 I CA 1.050 62.367 61.300 0.027 0.000 1.334 32 I CB -0.222 37.694 38.000 -0.140 0.000 1.040 32 I HN 0.029 nan 8.210 nan 0.000 0.405 33 I N 0.588 121.318 120.570 0.266 0.000 2.179 33 I HA -0.326 3.850 4.170 0.010 0.000 0.242 33 I C 2.253 178.500 176.117 0.216 0.000 1.088 33 I CA 1.764 63.265 61.300 0.336 0.000 1.357 33 I CB -0.425 37.829 38.000 0.424 0.000 1.051 33 I HN 0.275 nan 8.210 nan 0.000 0.409 34 D N 0.799 121.307 120.400 0.180 0.000 2.144 34 D HA -0.213 4.433 4.640 0.010 0.000 0.199 34 D C 1.725 178.079 176.300 0.090 0.000 0.984 34 D CA 1.422 55.499 54.000 0.129 0.000 0.834 34 D CB 0.025 40.893 40.800 0.113 0.000 0.955 34 D HN 0.208 nan 8.370 nan 0.000 0.465 35 D N -0.359 120.088 120.400 0.079 0.000 2.103 35 D HA -0.070 4.576 4.640 0.010 0.000 0.199 35 D C 2.122 178.450 176.300 0.048 0.000 0.978 35 D CA 1.095 55.124 54.000 0.049 0.000 0.829 35 D CB -0.269 40.549 40.800 0.030 0.000 0.981 35 D HN 0.562 nan 8.370 nan 0.000 0.464 36 I N -1.819 118.794 120.570 0.071 0.000 3.427 36 I HA 0.134 4.310 4.170 0.010 0.000 0.288 36 I C 0.307 176.459 176.117 0.058 0.000 1.249 36 I CA -0.024 61.317 61.300 0.068 0.000 1.421 36 I CB 0.053 38.105 38.000 0.087 0.000 1.086 36 I HN -0.171 nan 8.210 nan 0.000 0.448 37 C N 2.895 122.227 119.300 0.053 0.000 2.351 37 C HA 0.541 5.007 4.460 0.010 0.000 0.359 37 C C -1.997 172.965 174.990 -0.046 0.000 1.193 37 C CA -1.068 57.919 59.018 -0.053 0.000 2.270 37 C CB 0.804 28.495 27.740 -0.080 0.000 2.369 37 C HN 0.304 nan 8.230 nan 0.000 0.553 38 P HA 0.371 nan 4.420 nan 0.000 0.271 38 P C -0.631 176.493 177.300 -0.293 0.000 1.218 38 P CA 0.200 63.056 63.100 -0.406 0.000 0.780 38 P CB 0.441 31.808 31.700 -0.555 0.000 0.901 39 C N 0.725 119.815 119.300 -0.349 0.000 3.321 39 C HA 0.498 4.964 4.460 0.010 0.000 0.329 39 C C -0.504 174.361 174.990 -0.210 0.000 1.394 39 C CA -1.043 57.856 59.018 -0.198 0.000 1.291 39 C CB 1.413 29.111 27.740 -0.070 0.000 1.606 39 C HN 0.692 nan 8.230 nan 0.000 0.463 40 D N 0.948 121.279 120.400 -0.115 0.000 2.382 40 D HA 0.272 4.918 4.640 0.010 0.000 0.240 40 D C 1.164 177.434 176.300 -0.050 0.000 1.146 40 D CA 0.447 54.396 54.000 -0.086 0.000 0.897 40 D CB 1.222 41.995 40.800 -0.044 0.000 1.197 40 D HN 1.054 nan 8.370 nan 0.000 0.432 41 K N 1.808 122.179 120.400 -0.048 0.000 2.032 41 K HA -0.084 4.242 4.320 0.010 0.000 0.209 41 K C 2.287 178.922 176.600 0.058 0.000 1.048 41 K CA 2.013 58.299 56.287 -0.003 0.000 0.927 41 K CB -1.284 31.209 32.500 -0.011 0.000 0.712 41 K HN 0.681 nan 8.250 nan 0.000 0.441 42 A N 1.061 123.897 122.820 0.026 0.000 1.883 42 A HA -0.129 4.197 4.320 0.010 0.000 0.217 42 A C 2.676 180.276 177.584 0.027 0.000 1.186 42 A CA 2.419 54.469 52.037 0.023 0.000 0.624 42 A CB -0.739 18.266 19.000 0.009 0.000 0.822 42 A HN 0.503 nan 8.150 nan 0.000 0.444 43 S N -1.295 114.422 115.700 0.028 0.000 2.382 43 S HA -0.104 4.372 4.470 0.010 0.000 0.228 43 S C 1.628 176.258 174.600 0.050 0.000 1.027 43 S CA 1.316 59.531 58.200 0.025 0.000 0.991 43 S CB -0.485 62.725 63.200 0.015 0.000 0.823 43 S HN 0.604 nan 8.310 nan 0.000 0.469 44 F N 2.619 122.517 119.950 -0.087 0.000 2.102 44 F HA -0.131 4.397 4.527 0.002 0.000 0.298 44 F C 2.140 177.903 175.800 -0.062 0.000 1.105 44 F CA 0.984 58.917 58.000 -0.111 0.000 1.239 44 F CB -0.675 38.195 39.000 -0.217 0.000 0.991 44 F HN -0.041 nan 8.300 nan 0.000 0.474 45 V N 0.248 120.106 119.914 -0.094 0.000 2.287 45 V HA -0.337 3.789 4.120 0.010 0.000 0.248 45 V C 2.583 178.611 176.094 -0.110 0.000 1.053 45 V CA 2.375 64.584 62.300 -0.153 0.000 1.027 45 V CB -1.208 30.593 31.823 -0.036 0.000 0.646 45 V HN 0.367 nan 8.190 nan 0.000 0.447 46 K N -0.392 119.971 120.400 -0.061 0.000 2.025 46 K HA -0.191 4.135 4.320 0.010 0.000 0.207 46 K C 1.864 178.432 176.600 -0.053 0.000 1.049 46 K CA 1.940 58.203 56.287 -0.040 0.000 0.933 46 K CB -0.804 31.681 32.500 -0.024 0.000 0.714 46 K HN 0.689 nan 8.250 nan 0.000 0.438 47 D N -0.633 119.726 120.400 -0.068 0.000 2.144 47 D HA -0.015 4.632 4.640 0.010 0.000 0.200 47 D C 1.702 177.936 176.300 -0.109 0.000 0.978 47 D CA 1.229 55.185 54.000 -0.073 0.000 0.833 47 D CB -0.398 40.374 40.800 -0.047 0.000 0.961 47 D HN 0.399 nan 8.370 nan 0.000 0.470 48 F N 2.038 121.773 119.950 -0.359 0.000 2.075 48 F HA -0.203 4.334 4.527 0.016 0.000 0.297 48 F C 1.896 177.566 175.800 -0.216 0.000 1.113 48 F CA 1.327 59.092 58.000 -0.392 0.000 1.218 48 F CB -0.217 38.310 39.000 -0.789 0.000 0.984 48 F HN -0.163 nan 8.300 nan 0.000 0.472 49 N N 0.769 119.518 118.700 0.081 0.000 2.120 49 N HA -0.186 4.561 4.740 0.010 0.000 0.188 49 N C 1.459 176.930 175.510 -0.065 0.000 1.024 49 N CA 1.384 54.462 53.050 0.047 0.000 0.852 49 N CB -0.717 37.801 38.487 0.052 0.000 1.003 49 N HN 0.288 nan 8.380 nan 0.000 0.424 50 N N 0.646 119.301 118.700 -0.074 0.000 2.223 50 N HA -0.065 4.681 4.740 0.010 0.000 0.185 50 N C 1.548 176.992 175.510 -0.110 0.000 1.016 50 N CA 0.675 53.678 53.050 -0.077 0.000 0.863 50 N CB 0.004 38.454 38.487 -0.061 0.000 0.983 50 N HN 0.265 nan 8.380 nan 0.000 0.429 51 R N 0.223 120.623 120.500 -0.167 0.000 2.075 51 R HA 0.038 4.384 4.340 0.010 0.000 0.226 51 R C 1.987 178.154 176.300 -0.223 0.000 1.114 51 R CA 0.315 56.300 56.100 -0.191 0.000 0.972 51 R CB -0.872 29.291 30.300 -0.228 0.000 0.869 51 R HN 0.184 nan 8.270 nan 0.000 0.437 52 L N 1.358 122.393 121.223 -0.314 0.000 2.141 52 L HA -0.028 4.318 4.340 0.010 0.000 0.209 52 L C 2.104 178.870 176.870 -0.173 0.000 1.094 52 L CA 1.259 55.929 54.840 -0.282 0.000 0.763 52 L CB -0.422 41.444 42.059 -0.321 0.000 0.908 52 L HN 0.091 nan 8.230 nan 0.000 0.437 53 I N -0.825 119.667 120.570 -0.130 0.000 2.567 53 I HA -0.208 3.968 4.170 0.010 0.000 0.257 53 I C 1.887 177.955 176.117 -0.081 0.000 1.184 53 I CA 0.858 62.104 61.300 -0.090 0.000 1.451 53 I CB -0.080 37.884 38.000 -0.060 0.000 1.089 53 I HN 0.322 nan 8.210 nan 0.000 0.441 54 E N 0.591 120.737 120.200 -0.090 0.000 2.268 54 E HA -0.145 4.211 4.350 0.010 0.000 0.195 54 E C 2.067 178.622 176.600 -0.075 0.000 0.995 54 E CA 0.933 57.288 56.400 -0.074 0.000 0.836 54 E CB 0.081 29.736 29.700 -0.074 0.000 0.763 54 E HN 0.514 nan 8.360 nan 0.000 0.491 55 I N 0.058 120.569 120.570 -0.097 0.000 2.494 55 I HA -0.078 4.098 4.170 0.010 0.000 0.250 55 I C 2.330 178.398 176.117 -0.082 0.000 1.112 55 I CA 0.603 61.846 61.300 -0.094 0.000 1.438 55 I CB -0.789 37.134 38.000 -0.127 0.000 1.111 55 I HN 0.064 nan 8.210 nan 0.000 0.431 56 L N 0.170 121.334 121.223 -0.098 0.000 2.270 56 L HA 0.236 4.582 4.340 0.010 0.000 0.210 56 L C 0.896 177.739 176.870 -0.045 0.000 1.104 56 L CA 0.555 55.346 54.840 -0.081 0.000 0.804 56 L CB -0.290 41.688 42.059 -0.134 0.000 0.937 56 L HN 0.435 nan 8.230 nan 0.000 0.450 57 G N 0.415 109.188 108.800 -0.045 0.000 2.525 57 G HA2 -0.139 3.827 3.960 0.010 0.000 0.685 57 G HA3 -0.139 3.827 3.960 0.010 0.000 0.685 57 G C 0.297 175.183 174.900 -0.025 0.000 1.285 57 G CA -0.071 45.012 45.100 -0.029 0.000 0.849 57 G HN 0.332 nan 8.290 nan 0.000 0.653 58 E N -0.301 119.887 120.200 -0.020 0.000 2.338 58 E HA -0.045 4.312 4.350 0.010 0.000 0.197 58 E C 1.133 177.727 176.600 -0.010 0.000 1.007 58 E CA 1.276 57.666 56.400 -0.017 0.000 0.849 58 E CB 0.118 29.809 29.700 -0.015 0.000 0.774 58 E HN 0.400 nan 8.360 nan 0.000 0.506 59 E N 1.178 121.375 120.200 -0.005 0.000 2.489 59 E HA 0.045 4.402 4.350 0.010 0.000 0.193 59 E C -0.033 176.571 176.600 0.007 0.000 1.057 59 E CA 0.267 56.668 56.400 0.002 0.000 0.866 59 E CB 0.287 29.990 29.700 0.005 0.000 0.916 59 E HN 0.156 nan 8.360 nan 0.000 0.500 60 T N 2.537 117.093 114.554 0.003 0.000 2.853 60 T HA 0.084 4.440 4.350 0.010 0.000 0.298 60 T C 0.662 175.372 174.700 0.016 0.000 0.978 60 T CA 0.099 62.206 62.100 0.011 0.000 1.152 60 T CB 0.653 69.518 68.868 -0.005 0.000 0.914 60 T HN 0.188 nan 8.240 nan 0.000 0.539 61 T N 0.859 115.430 114.554 0.029 0.000 2.860 61 T HA 0.204 4.560 4.350 0.010 0.000 0.299 61 T C 1.417 176.138 174.700 0.034 0.000 1.045 61 T CA -0.825 61.293 62.100 0.029 0.000 1.071 61 T CB 0.870 69.757 68.868 0.032 0.000 0.985 61 T HN 0.622 nan 8.240 nan 0.000 0.537 62 K N 0.681 121.098 120.400 0.028 0.000 2.103 62 K HA -0.205 4.121 4.320 0.010 0.000 0.207 62 K C 2.170 178.797 176.600 0.046 0.000 1.048 62 K CA 1.551 57.857 56.287 0.032 0.000 0.930 62 K CB -0.207 32.306 32.500 0.021 0.000 0.716 62 K HN 0.573 nan 8.250 nan 0.000 0.444 63 K N 0.477 120.903 120.400 0.043 0.000 2.063 63 K HA -0.099 4.227 4.320 0.010 0.000 0.208 63 K C 1.798 178.444 176.600 0.077 0.000 1.048 63 K CA 2.284 58.600 56.287 0.048 0.000 0.928 63 K CB -0.695 31.828 32.500 0.038 0.000 0.713 63 K HN 0.162 nan 8.250 nan 0.000 0.442 64 T N 1.287 115.898 114.554 0.095 0.000 2.746 64 T HA -0.059 4.298 4.350 0.010 0.000 0.267 64 T C 1.746 176.584 174.700 0.229 0.000 1.039 64 T CA 1.504 63.701 62.100 0.161 0.000 1.142 64 T CB -0.212 68.745 68.868 0.148 0.000 0.866 64 T HN 0.122 nan 8.240 nan 0.000 0.444 65 L N 0.937 122.246 121.223 0.145 0.000 2.012 65 L HA -0.147 4.199 4.340 0.010 0.000 0.210 65 L C 2.562 179.548 176.870 0.194 0.000 1.073 65 L CA 1.288 56.222 54.840 0.156 0.000 0.748 65 L CB -0.648 41.466 42.059 0.093 0.000 0.891 65 L HN 0.159 nan 8.230 nan 0.000 0.431 66 D N -0.063 120.406 120.400 0.114 0.000 2.123 66 D HA -0.171 4.475 4.640 0.010 0.000 0.196 66 D C 1.995 178.337 176.300 0.069 0.000 0.992 66 D CA 1.138 55.176 54.000 0.064 0.000 0.833 66 D CB -0.350 40.473 40.800 0.037 0.000 0.954 66 D HN 0.271 nan 8.370 nan 0.000 0.455 67 N N 0.138 118.895 118.700 0.095 0.000 2.142 67 N HA -0.125 4.621 4.740 0.010 0.000 0.186 67 N C 1.734 177.282 175.510 0.063 0.000 1.023 67 N CA 0.673 53.759 53.050 0.060 0.000 0.852 67 N CB -0.519 37.998 38.487 0.049 0.000 0.998 67 N HN 0.465 nan 8.380 nan 0.000 0.424 68 H N 0.606 119.719 119.070 0.072 0.000 2.319 68 H HA -0.087 4.474 4.556 0.008 0.000 0.297 68 H C 2.234 177.555 175.328 -0.011 0.000 1.097 68 H CA 1.455 57.563 56.048 0.102 0.000 1.285 68 H CB 0.163 30.095 29.762 0.284 0.000 1.368 68 H HN 0.215 nan 8.280 nan 0.000 0.495 69 R N 0.384 120.933 120.500 0.082 0.000 2.073 69 R HA -0.130 4.216 4.340 0.010 0.000 0.234 69 R C 2.642 178.902 176.300 -0.066 0.000 1.134 69 R CA 2.218 58.126 56.100 -0.321 0.000 0.952 69 R CB -0.151 29.771 30.300 -0.631 0.000 0.850 69 R HN 0.443 nan 8.270 nan 0.000 0.433 70 T N -2.179 112.367 114.554 -0.015 0.000 2.852 70 T HA 0.010 4.366 4.350 0.010 0.000 0.256 70 T C 1.605 176.274 174.700 -0.051 0.000 1.038 70 T CA 0.913 63.026 62.100 0.021 0.000 1.141 70 T CB -0.079 68.796 68.868 0.012 0.000 0.869 70 T HN 0.341 nan 8.240 nan 0.000 0.439 71 E N 0.451 120.608 120.200 -0.071 0.000 2.076 71 E HA 0.046 4.402 4.350 0.010 0.000 0.190 71 E C 1.964 178.469 176.600 -0.158 0.000 0.979 71 E CA 0.733 57.075 56.400 -0.097 0.000 0.807 71 E CB 0.086 29.735 29.700 -0.084 0.000 0.761 71 E HN 0.438 nan 8.360 nan 0.000 0.454 72 I N 0.362 120.792 120.570 -0.234 0.000 2.962 72 I HA 0.058 4.234 4.170 0.010 0.000 0.246 72 I C 2.432 178.275 176.117 -0.456 0.000 1.091 72 I CA 0.652 61.686 61.300 -0.443 0.000 1.469 72 I CB -1.436 36.274 38.000 -0.483 0.000 1.324 72 I HN -0.060 nan 8.210 nan 0.000 0.461 73 A N 1.217 123.785 122.820 -0.420 0.000 1.902 73 A HA -0.053 4.273 4.320 0.010 0.000 0.217 73 A C 2.316 179.816 177.584 -0.140 0.000 1.181 73 A CA 2.105 54.013 52.037 -0.215 0.000 0.623 73 A CB -1.270 17.685 19.000 -0.075 0.000 0.818 73 A HN 0.449 nan 8.150 nan 0.000 0.443 74 G N -0.624 108.007 108.800 -0.281 0.000 2.499 74 G HA2 -0.038 3.928 3.960 0.010 0.000 0.213 74 G HA3 -0.038 3.928 3.960 0.010 0.000 0.213 74 G C 1.649 176.324 174.900 -0.374 0.000 1.230 74 G CA 0.780 45.404 45.100 -0.792 0.000 0.813 74 G HN 0.357 nan 8.290 nan 0.000 0.542 75 K N -0.191 120.094 120.400 -0.192 0.000 1.995 75 K HA 0.134 4.460 4.320 0.010 0.000 0.207 75 K C 2.445 179.047 176.600 0.003 0.000 1.041 75 K CA 0.470 56.709 56.287 -0.079 0.000 0.942 75 K CB -0.979 31.477 32.500 -0.075 0.000 0.731 75 K HN 0.234 nan 8.250 nan 0.000 0.439 76 L N 0.452 121.671 121.223 -0.006 0.000 2.056 76 L HA -0.034 4.313 4.340 0.010 0.000 0.207 76 L C 1.893 179.005 176.870 0.402 0.000 1.078 76 L CA 1.655 56.566 54.840 0.120 0.000 0.749 76 L CB -0.309 41.780 42.059 0.049 0.000 0.901 76 L HN 0.008 nan 8.230 nan 0.000 0.433 77 F N 0.424 120.428 119.950 0.091 0.000 2.754 77 F HA 0.407 4.941 4.527 0.012 0.000 0.297 77 F C 1.810 177.556 175.800 -0.089 0.000 1.122 77 F CA -0.086 57.947 58.000 0.054 0.000 1.400 77 F CB -1.316 37.811 39.000 0.212 0.000 1.117 77 F HN 0.183 nan 8.300 nan 0.000 0.587 78 G N 1.339 110.224 108.800 0.140 0.000 2.350 78 G HA2 -0.322 3.644 3.960 0.010 0.000 0.298 78 G HA3 -0.322 3.644 3.960 0.010 0.000 0.298 78 G C 0.845 175.686 174.900 -0.098 0.000 1.037 78 G CA 0.547 45.615 45.100 -0.054 0.000 1.074 78 G HN 0.357 nan 8.290 nan 0.000 0.511 79 M N -1.329 118.265 119.600 -0.010 0.000 2.465 79 M HA 0.355 4.841 4.480 0.010 0.000 0.249 79 M C 0.729 177.198 176.300 0.281 0.000 1.130 79 M CA 0.641 56.052 55.300 0.184 0.000 1.067 79 M CB 0.253 33.069 32.600 0.361 0.000 1.394 79 M HN 0.607 nan 8.290 nan 0.000 0.483 80 F N -1.115 118.908 119.950 0.122 0.000 2.685 80 F HA 0.714 5.243 4.527 0.004 0.000 0.315 80 F C -1.158 174.715 175.800 0.122 0.000 1.126 80 F CA -1.950 56.095 58.000 0.076 0.000 0.950 80 F CB 0.903 39.863 39.000 -0.067 0.000 1.360 80 F HN 0.043 nan 8.300 nan 0.000 0.469 81 Y N -1.226 119.211 120.300 0.228 0.000 2.670 81 Y HA 0.690 5.246 4.550 0.010 0.000 0.334 81 Y C -1.694 174.324 175.900 0.197 0.000 1.185 81 Y CA -1.466 56.708 58.100 0.124 0.000 1.053 81 Y CB 1.422 39.899 38.460 0.028 0.000 1.298 81 Y HN 0.954 nan 8.280 nan 0.000 0.459 82 E N 1.216 121.545 120.200 0.215 0.000 2.195 82 E HA 0.479 4.835 4.350 0.010 0.000 0.271 82 E C -1.990 174.771 176.600 0.269 0.000 0.923 82 E CA -0.692 55.778 56.400 0.118 0.000 0.790 82 E CB 1.783 31.535 29.700 0.087 0.000 1.155 82 E HN 0.765 nan 8.360 nan 0.000 0.402 83 D N 2.180 122.746 120.400 0.277 0.000 2.990 83 D HA 0.243 4.889 4.640 0.010 0.000 0.227 83 D C -1.010 175.430 176.300 0.234 0.000 1.249 83 D CA 0.855 55.025 54.000 0.284 0.000 0.891 83 D CB 1.411 42.400 40.800 0.314 0.000 1.647 83 D HN 0.639 nan 8.370 nan 0.000 0.530 84 D N 2.036 122.527 120.400 0.151 0.000 2.692 84 D HA 0.093 4.739 4.640 0.010 0.000 0.233 84 D C 0.849 177.196 176.300 0.078 0.000 1.172 84 D CA 2.192 56.257 54.000 0.109 0.000 0.636 84 D CB -2.375 nan 40.800 nan 0.000 1.028 84 D HN 1.439 nan 8.370 nan 0.000 0.419 85 E N -4.147 116.087 120.200 0.056 0.000 3.628 85 E HA 0.091 4.447 4.350 0.010 0.000 0.309 85 E C 0.671 177.237 176.600 -0.056 0.000 0.839 85 E CA 1.504 57.908 56.400 0.007 0.000 1.123 85 E CB -2.404 nan 29.700 nan 0.000 1.568 85 E HN 2.235 nan 8.360 nan 0.000 0.440 86 V N 0.683 120.544 119.914 -0.088 0.000 2.680 86 V HA 0.752 4.878 4.120 0.010 0.000 0.309 86 V C 0.206 175.999 176.094 -0.502 0.000 1.052 86 V CA -0.877 61.233 62.300 -0.317 0.000 0.908 86 V CB 1.924 33.492 31.823 -0.425 0.000 1.001 86 V HN 0.486 nan 8.190 nan 0.000 0.431 87 I N 4.139 124.325 120.570 -0.640 0.000 2.331 87 I HA 0.481 4.657 4.170 0.010 0.000 0.292 87 I C -0.427 175.181 176.117 -0.848 0.000 0.998 87 I CA -0.172 60.705 61.300 -0.705 0.000 1.267 87 I CB 0.634 38.028 38.000 -1.011 0.000 1.386 87 I HN 0.402 nan 8.210 nan 0.000 0.476 88 F N 6.287 125.906 119.950 -0.552 0.000 2.538 88 F HA 0.530 5.063 4.527 0.010 0.000 0.325 88 F C -2.106 173.542 175.800 -0.253 0.000 1.066 88 F CA -2.447 55.280 58.000 -0.455 0.000 0.946 88 F CB 1.369 39.941 39.000 -0.714 0.000 1.199 88 F HN 0.254 nan 8.300 nan 0.000 0.473 89 P HA 0.126 nan 4.420 nan 0.000 0.271 89 P C -0.634 176.852 177.300 0.309 0.000 1.216 89 P CA -0.402 62.835 63.100 0.229 0.000 0.776 89 P CB 0.752 32.574 31.700 0.203 0.000 0.881 90 S N 1.250 117.136 115.700 0.311 0.000 2.645 90 S HA 0.327 4.803 4.470 0.010 0.000 0.266 90 S C 1.806 176.477 174.600 0.118 0.000 1.258 90 S CA 0.044 58.402 58.200 0.263 0.000 0.990 90 S CB 0.266 63.534 63.200 0.114 0.000 0.967 90 S HN 0.526 nan 8.310 nan 0.000 0.556 91 G N 0.505 109.304 108.800 -0.002 0.000 2.440 91 G HA2 -0.252 3.715 3.960 0.010 0.000 0.218 91 G HA3 -0.252 3.715 3.960 0.010 0.000 0.218 91 G C 1.461 176.326 174.900 -0.060 0.000 1.154 91 G CA 0.875 45.943 45.100 -0.053 0.000 0.767 91 G HN 0.801 nan 8.290 nan 0.000 0.552 92 R N -0.352 120.071 120.500 -0.129 0.000 2.075 92 R HA -0.059 4.287 4.340 0.010 0.000 0.232 92 R C 2.652 178.993 176.300 0.069 0.000 1.126 92 R CA 1.799 57.799 56.100 -0.167 0.000 0.963 92 R CB -0.455 29.582 30.300 -0.437 0.000 0.858 92 R HN 0.326 nan 8.270 nan 0.000 0.435 93 T N 1.237 115.883 114.554 0.152 0.000 2.708 93 T HA -0.080 4.276 4.350 0.010 0.000 0.266 93 T C 1.465 176.307 174.700 0.238 0.000 1.037 93 T CA 1.419 63.692 62.100 0.288 0.000 1.146 93 T CB -0.305 68.735 68.868 0.286 0.000 0.865 93 T HN 0.331 nan 8.240 nan 0.000 0.435 94 N N 1.097 119.888 118.700 0.152 0.000 2.104 94 N HA -0.097 4.649 4.740 0.010 0.000 0.190 94 N C 1.780 177.344 175.510 0.089 0.000 1.024 94 N CA 1.124 54.239 53.050 0.108 0.000 0.853 94 N CB -0.277 38.255 38.487 0.075 0.000 1.008 94 N HN 0.459 nan 8.380 nan 0.000 0.424 95 K N -0.235 120.216 120.400 0.085 0.000 2.057 95 K HA -0.171 4.155 4.320 0.010 0.000 0.206 95 K C 2.127 178.801 176.600 0.124 0.000 1.050 95 K CA 0.897 57.225 56.287 0.069 0.000 0.935 95 K CB -0.273 32.245 32.500 0.029 0.000 0.715 95 K HN 0.137 nan 8.250 nan 0.000 0.439 96 Y N 1.291 121.634 120.300 0.071 0.000 2.224 96 Y HA -0.166 4.390 4.550 0.010 0.000 0.289 96 Y C 1.743 177.663 175.900 0.034 0.000 1.146 96 Y CA 1.142 59.284 58.100 0.070 0.000 1.182 96 Y CB -0.033 38.503 38.460 0.125 0.000 0.983 96 Y HN 0.051 nan 8.280 nan 0.000 0.524 97 I N 0.509 121.074 120.570 -0.009 0.000 2.361 97 I HA -0.240 3.936 4.170 0.010 0.000 0.251 97 I C 2.057 178.111 176.117 -0.105 0.000 1.133 97 I CA 1.517 62.761 61.300 -0.093 0.000 1.413 97 I CB -0.879 37.137 38.000 0.028 0.000 1.073 97 I HN 0.365 nan 8.210 nan 0.000 0.424 98 E N 0.647 120.815 120.200 -0.053 0.000 2.122 98 E HA -0.155 4.201 4.350 0.010 0.000 0.190 98 E C 1.347 177.907 176.600 -0.067 0.000 0.977 98 E CA 1.288 57.660 56.400 -0.047 0.000 0.820 98 E CB -0.016 29.674 29.700 -0.018 0.000 0.770 98 E HN 0.658 nan 8.360 nan 0.000 0.462 99 D N -1.446 118.912 120.400 -0.070 0.000 2.449 99 D HA 0.029 4.675 4.640 0.010 0.000 0.210 99 D C 0.618 176.869 176.300 -0.082 0.000 1.094 99 D CA 0.365 54.333 54.000 -0.052 0.000 0.846 99 D CB 0.228 41.025 40.800 -0.006 0.000 1.003 99 D HN -0.147 nan 8.370 nan 0.000 0.504 100 S N -0.136 115.431 115.700 -0.223 0.000 3.473 100 S HA -0.225 4.251 4.470 0.010 0.000 0.339 100 S C -0.381 174.224 174.600 0.008 0.000 1.148 100 S CA 0.816 58.832 58.200 -0.307 0.000 0.969 100 S CB -1.648 61.428 63.200 -0.207 0.000 0.936 100 S HN 0.565 nan 8.310 nan 0.000 0.530 101 D N 1.153 121.645 120.400 0.152 0.000 2.485 101 D HA 0.286 4.932 4.640 0.010 0.000 0.221 101 D C 0.887 177.350 176.300 0.272 0.000 1.112 101 D CA -0.249 53.858 54.000 0.177 0.000 0.911 101 D CB 0.769 41.636 40.800 0.112 0.000 1.019 101 D HN 0.640 nan 8.370 nan 0.000 0.516 102 Q N 3.557 123.512 119.800 0.259 0.000 2.046 102 Q HA -0.052 4.294 4.340 0.010 0.000 0.200 102 Q C -0.993 175.169 176.000 0.269 0.000 0.975 102 Q CA 1.088 57.018 55.803 0.211 0.000 0.836 102 Q CB -0.158 28.699 28.738 0.198 0.000 0.896 102 Q HN 0.303 nan 8.270 nan 0.000 0.428 103 P HA -0.125 nan 4.420 nan 0.000 0.216 103 P C 0.648 178.051 177.300 0.172 0.000 1.150 103 P CA 1.990 65.214 63.100 0.206 0.000 0.837 103 P CB -0.172 31.603 31.700 0.124 0.000 0.786 104 A N -1.425 121.471 122.820 0.127 0.000 1.969 104 A HA -0.166 4.160 4.320 0.010 0.000 0.218 104 A C 2.068 179.666 177.584 0.022 0.000 1.169 104 A CA 1.024 53.099 52.037 0.063 0.000 0.635 104 A CB -1.796 17.232 19.000 0.047 0.000 0.810 104 A HN 0.139 nan 8.150 nan 0.000 0.445 105 F N -0.397 119.456 119.950 -0.162 0.000 2.095 105 F HA -0.179 4.354 4.527 0.009 0.000 0.298 105 F C 1.782 177.253 175.800 -0.548 0.000 1.104 105 F CA 1.905 59.656 58.000 -0.415 0.000 1.232 105 F CB -0.237 38.369 39.000 -0.657 0.000 0.987 105 F HN 0.224 nan 8.300 nan 0.000 0.475 106 F N 0.513 120.497 119.950 0.058 0.000 2.367 106 F HA 0.010 4.543 4.527 0.010 0.000 0.298 106 F C 2.371 178.115 175.800 -0.093 0.000 1.094 106 F CA 1.145 59.119 58.000 -0.044 0.000 1.409 106 F CB -0.774 38.252 39.000 0.044 0.000 1.064 106 F HN -0.116 nan 8.300 nan 0.000 0.528 107 K N 0.483 120.926 120.400 0.071 0.000 2.097 107 K HA -0.231 4.095 4.320 0.010 0.000 0.206 107 K C 1.707 178.304 176.600 -0.005 0.000 1.049 107 K CA 1.929 58.238 56.287 0.036 0.000 0.933 107 K CB -0.247 32.277 32.500 0.040 0.000 0.717 107 K HN 0.199 nan 8.250 nan 0.000 0.442 108 D N 0.313 120.640 120.400 -0.122 0.000 2.123 108 D HA -0.094 4.552 4.640 0.010 0.000 0.200 108 D C 1.852 178.038 176.300 -0.191 0.000 0.976 108 D CA 1.003 54.898 54.000 -0.176 0.000 0.831 108 D CB 0.076 40.677 40.800 -0.332 0.000 0.974 108 D HN 0.213 nan 8.370 nan 0.000 0.469 109 I N -0.005 120.381 120.570 -0.307 0.000 2.151 109 I HA -0.361 3.815 4.170 0.010 0.000 0.243 109 I C 2.232 178.429 176.117 0.134 0.000 1.080 109 I CA 0.785 61.986 61.300 -0.165 0.000 1.339 109 I CB -0.193 37.709 38.000 -0.163 0.000 1.039 109 I HN 0.280 nan 8.210 nan 0.000 0.409 110 C N -0.198 119.099 119.300 -0.006 0.000 2.440 110 C HA -0.160 4.306 4.460 0.010 0.000 0.278 110 C C 2.689 177.815 174.990 0.226 0.000 1.295 110 C CA 0.199 59.129 59.018 -0.147 0.000 1.738 110 C CB -1.047 26.431 27.740 -0.438 0.000 1.987 110 C HN 0.523 nan 8.230 nan 0.000 0.492 111 F N 1.997 121.971 119.950 0.040 0.000 2.171 111 F HA -0.093 4.440 4.527 0.010 0.000 0.300 111 F C 2.286 178.120 175.800 0.057 0.000 1.090 111 F CA 1.599 59.608 58.000 0.015 0.000 1.293 111 F CB -0.180 38.780 39.000 -0.068 0.000 1.013 111 F HN 0.053 nan 8.300 nan 0.000 0.486 112 K N -0.609 119.853 120.400 0.103 0.000 2.314 112 K HA -0.017 4.309 4.320 0.010 0.000 0.198 112 K C 0.360 177.179 176.600 0.365 0.000 1.045 112 K CA -0.025 56.311 56.287 0.082 0.000 0.988 112 K CB -0.447 31.935 32.500 -0.197 0.000 0.783 112 K HN 0.114 nan 8.250 nan 0.000 0.484 113 F N 2.917 123.074 119.950 0.345 0.000 2.553 113 F HA -0.089 4.445 4.527 0.011 0.000 0.356 113 F C 0.781 176.686 175.800 0.174 0.000 1.142 113 F CA 0.650 58.860 58.000 0.350 0.000 1.322 113 F CB 0.469 39.727 39.000 0.429 0.000 1.126 113 F HN 0.095 nan 8.300 nan 0.000 0.599 114 Q N 1.974 121.983 119.800 0.349 0.000 2.687 114 Q HA 0.540 4.886 4.340 0.010 0.000 0.295 114 Q C -2.206 173.712 176.000 -0.135 0.000 0.920 114 Q CA -0.990 54.869 55.803 0.094 0.000 0.766 114 Q CB 1.806 30.681 28.738 0.228 0.000 1.467 114 Q HN 0.353 nan 8.270 nan 0.000 0.415 115 F N 0.215 120.263 119.950 0.163 0.000 2.520 115 F HA 0.618 5.150 4.527 0.009 0.000 0.322 115 F C -2.354 173.509 175.800 0.104 0.000 1.103 115 F CA -2.404 55.649 58.000 0.088 0.000 0.926 115 F CB 1.568 40.603 39.000 0.059 0.000 1.154 115 F HN 0.373 nan 8.300 nan 0.000 0.453 116 P HA 0.303 nan 4.420 nan 0.000 0.275 116 P C -1.195 176.137 177.300 0.053 0.000 1.266 116 P CA -0.350 62.866 63.100 0.192 0.000 0.793 116 P CB 0.774 32.515 31.700 0.067 0.000 1.074 117 N N -2.872 115.722 118.700 -0.175 0.000 3.039 117 N HA 0.468 5.214 4.740 0.010 0.000 0.257 117 N C -0.000 174.973 175.510 -0.895 0.000 1.497 117 N CA -0.961 51.545 53.050 -0.906 0.000 0.861 117 N CB -0.104 37.543 38.487 -1.399 0.000 1.479 117 N HN 0.306 nan 8.380 nan 0.000 0.547 118 G N -0.856 106.811 108.800 -1.889 0.000 3.371 118 G HA2 0.147 4.113 3.960 0.010 0.000 0.248 118 G HA3 0.147 4.113 3.960 0.010 0.000 0.248 118 G C 0.481 175.075 174.900 -0.509 0.000 1.161 118 G CA -0.177 44.329 45.100 -0.990 0.000 0.796 118 G HN 0.463 nan 8.290 nan 0.000 0.539 119 M N 0.258 119.455 119.600 -0.671 0.000 2.334 119 M HA 0.098 4.585 4.480 0.010 0.000 0.266 119 M C 0.247 176.495 176.300 -0.088 0.000 1.082 119 M CA 0.519 55.666 55.300 -0.255 0.000 1.141 119 M CB -0.032 32.416 32.600 -0.253 0.000 1.380 119 M HN -0.005 nan 8.290 nan 0.000 0.440 120 D N 1.790 122.156 120.400 -0.058 0.000 2.357 120 D HA 0.096 4.742 4.640 0.010 0.000 0.242 120 D C -0.070 176.264 176.300 0.057 0.000 1.153 120 D CA 0.062 54.060 54.000 -0.004 0.000 0.918 120 D CB 0.712 41.501 40.800 -0.019 0.000 1.181 120 D HN 0.011 nan 8.370 nan 0.000 0.435 121 K N 0.662 121.061 120.400 -0.002 0.000 2.355 121 K HA -0.007 4.319 4.320 0.010 0.000 0.270 121 K C 1.211 177.832 176.600 0.035 0.000 1.003 121 K CA -0.597 55.684 56.287 -0.009 0.000 0.957 121 K CB 0.604 33.078 32.500 -0.043 0.000 0.939 121 K HN 0.186 nan 8.250 nan 0.000 0.482 122 L N 3.677 124.950 121.223 0.084 0.000 2.043 122 L HA -0.244 4.102 4.340 0.010 0.000 0.212 122 L C 1.767 178.570 176.870 -0.112 0.000 1.075 122 L CA 2.223 57.090 54.840 0.045 0.000 0.752 122 L CB -0.568 41.551 42.059 0.101 0.000 0.891 122 L HN 0.943 nan 8.230 nan 0.000 0.432 123 D N -1.403 118.953 120.400 -0.073 0.000 2.144 123 D HA -0.222 4.424 4.640 0.010 0.000 0.199 123 D C 1.661 177.895 176.300 -0.109 0.000 0.984 123 D CA 1.155 55.102 54.000 -0.088 0.000 0.834 123 D CB -0.381 40.385 40.800 -0.057 0.000 0.955 123 D HN 0.320 nan 8.370 nan 0.000 0.465 124 K N 0.699 121.039 120.400 -0.100 0.000 2.103 124 K HA 0.015 4.341 4.320 0.010 0.000 0.204 124 K C 2.498 179.017 176.600 -0.135 0.000 1.052 124 K CA 0.332 56.559 56.287 -0.101 0.000 0.945 124 K CB -0.602 31.846 32.500 -0.088 0.000 0.722 124 K HN 0.170 nan 8.250 nan 0.000 0.443 125 V N 2.228 122.020 119.914 -0.203 0.000 2.255 125 V HA -0.248 3.879 4.120 0.010 0.000 0.247 125 V C 2.410 178.218 176.094 -0.477 0.000 1.051 125 V CA 1.662 63.738 62.300 -0.373 0.000 1.018 125 V CB -0.465 30.983 31.823 -0.624 0.000 0.641 125 V HN 0.192 nan 8.190 nan 0.000 0.445 126 I N -0.241 120.041 120.570 -0.480 0.000 2.264 126 I HA -0.260 3.916 4.170 0.010 0.000 0.248 126 I C 2.634 178.648 176.117 -0.173 0.000 1.111 126 I CA 1.835 62.914 61.300 -0.368 0.000 1.382 126 I CB -0.368 37.481 38.000 -0.252 0.000 1.060 126 I HN 0.443 nan 8.210 nan 0.000 0.418 127 E N 1.414 121.550 120.200 -0.107 0.000 2.077 127 E HA -0.246 4.110 4.350 0.010 0.000 0.193 127 E C 2.125 178.758 176.600 0.056 0.000 0.989 127 E CA 1.309 57.712 56.400 0.006 0.000 0.800 127 E CB 0.137 29.856 29.700 0.032 0.000 0.746 127 E HN 0.444 nan 8.360 nan 0.000 0.452 128 K N -0.045 120.359 120.400 0.008 0.000 2.062 128 K HA -0.066 4.260 4.320 0.010 0.000 0.205 128 K C 2.175 178.734 176.600 -0.068 0.000 1.051 128 K CA 1.035 57.310 56.287 -0.020 0.000 0.941 128 K CB 0.059 32.547 32.500 -0.019 0.000 0.719 128 K HN 0.019 nan 8.250 nan 0.000 0.440 129 V N 0.979 120.816 119.914 -0.128 0.000 2.343 129 V HA -0.181 3.946 4.120 0.010 0.000 0.247 129 V C 2.327 178.456 176.094 0.059 0.000 1.051 129 V CA 2.212 64.437 62.300 -0.125 0.000 1.036 129 V CB -0.833 30.807 31.823 -0.305 0.000 0.654 129 V HN 0.509 nan 8.190 nan 0.000 0.451 130 G N -0.545 108.258 108.800 0.004 0.000 2.448 130 G HA2 -0.141 3.825 3.960 0.010 0.000 0.219 130 G HA3 -0.141 3.825 3.960 0.010 0.000 0.219 130 G C 1.483 176.394 174.900 0.019 0.000 1.127 130 G CA 0.849 45.968 45.100 0.032 0.000 0.766 130 G HN 0.631 nan 8.290 nan 0.000 0.552 131 A N -0.790 122.007 122.820 -0.038 0.000 2.251 131 A HA 0.412 4.739 4.320 0.010 0.000 0.209 131 A C 1.450 178.954 177.584 -0.132 0.000 1.187 131 A CA 1.182 53.131 52.037 -0.147 0.000 0.823 131 A CB -0.055 18.675 19.000 -0.450 0.000 0.846 131 A HN 0.455 nan 8.150 nan 0.000 0.486 132 K N -0.878 119.528 120.400 0.009 0.000 3.129 132 K HA -0.135 4.191 4.320 0.010 0.000 0.273 132 K C 0.046 176.643 176.600 -0.005 0.000 1.123 132 K CA 0.942 57.251 56.287 0.037 0.000 0.800 132 K CB -2.948 29.516 32.500 -0.060 0.000 1.238 132 K HN 0.564 nan 8.250 nan 0.000 0.492 133 I N 1.959 122.531 120.570 0.003 0.000 2.618 133 I HA 0.095 4.271 4.170 0.010 0.000 0.284 133 I C 0.978 177.184 176.117 0.149 0.000 1.146 133 I CA 0.658 61.945 61.300 -0.022 0.000 1.425 133 I CB 0.197 38.136 38.000 -0.102 0.000 1.383 133 I HN 0.521 nan 8.210 nan 0.000 0.562 134 Q N 7.193 127.050 119.800 0.094 0.000 2.605 134 Q HA 0.671 5.017 4.340 0.010 0.000 0.228 134 Q C -1.158 174.900 176.000 0.097 0.000 0.805 134 Q CA -0.478 55.408 55.803 0.138 0.000 0.894 134 Q CB 1.950 30.733 28.738 0.076 0.000 1.469 134 Q HN 0.648 nan 8.270 nan 0.000 0.445 135 I N 0.940 121.595 120.570 0.141 0.000 2.842 135 I HA 0.434 4.610 4.170 0.010 0.000 0.297 135 I C -1.484 174.702 176.117 0.115 0.000 1.380 135 I CA -0.878 60.486 61.300 0.107 0.000 1.018 135 I CB 2.265 40.298 38.000 0.054 0.000 1.311 135 I HN 0.590 nan 8.210 nan 0.000 0.439 136 R N 6.372 126.943 120.500 0.119 0.000 2.287 136 R HA 0.192 4.538 4.340 0.010 0.000 0.327 136 R C 0.841 177.211 176.300 0.118 0.000 1.109 136 R CA -0.491 55.677 56.100 0.112 0.000 1.013 136 R CB 0.890 31.258 30.300 0.114 0.000 1.126 136 R HN 0.589 nan 8.270 nan 0.000 0.503 137 Q N 2.300 122.079 119.800 -0.034 0.000 2.230 137 Q HA -0.117 4.229 4.340 0.010 0.000 0.202 137 Q C 0.683 176.607 176.000 -0.126 0.000 0.963 137 Q CA 1.599 57.332 55.803 -0.117 0.000 0.866 137 Q CB -0.020 28.532 28.738 -0.309 0.000 0.931 137 Q HN 0.467 nan 8.270 nan 0.000 0.452 138 F N 1.757 121.784 119.950 0.129 0.000 2.149 138 F HA 0.128 4.661 4.527 0.009 0.000 0.294 138 F C -0.536 175.368 175.800 0.175 0.000 1.095 138 F CA 0.078 58.161 58.000 0.140 0.000 1.276 138 F CB -1.654 37.424 39.000 0.129 0.000 1.023 138 F HN 0.119 nan 8.300 nan 0.000 0.480 139 P HA -0.247 nan 4.420 nan 0.000 0.216 139 P C 1.479 178.972 177.300 0.322 0.000 1.153 139 P CA 1.643 64.942 63.100 0.332 0.000 0.858 139 P CB -0.245 31.657 31.700 0.337 0.000 0.789 140 Y N -0.135 120.294 120.300 0.214 0.000 2.145 140 Y HA -0.178 4.379 4.550 0.011 0.000 0.286 140 Y C 2.197 178.135 175.900 0.063 0.000 1.145 140 Y CA 1.442 59.639 58.100 0.163 0.000 1.148 140 Y CB -0.863 37.677 38.460 0.133 0.000 0.981 140 Y HN -0.193 nan 8.280 nan 0.000 0.507 141 I N -0.390 120.318 120.570 0.231 0.000 2.163 141 I HA -0.373 3.803 4.170 0.010 0.000 0.243 141 I C 2.299 178.454 176.117 0.062 0.000 1.085 141 I CA 1.441 62.825 61.300 0.141 0.000 1.347 141 I CB -0.488 37.608 38.000 0.160 0.000 1.044 141 I HN 0.249 nan 8.210 nan 0.000 0.408 142 L N -0.134 121.152 121.223 0.105 0.000 2.046 142 L HA -0.259 4.087 4.340 0.010 0.000 0.208 142 L C 2.657 179.511 176.870 -0.025 0.000 1.077 142 L CA 1.313 56.192 54.840 0.066 0.000 0.747 142 L CB -0.525 41.611 42.059 0.129 0.000 0.896 142 L HN 0.287 nan 8.230 nan 0.000 0.432 143 Q N -0.117 119.624 119.800 -0.098 0.000 2.119 143 Q HA -0.143 4.203 4.340 0.010 0.000 0.201 143 Q C 2.094 177.885 176.000 -0.349 0.000 0.972 143 Q CA 1.574 57.214 55.803 -0.273 0.000 0.847 143 Q CB -0.233 28.166 28.738 -0.564 0.000 0.903 143 Q HN 0.278 nan 8.270 nan 0.000 0.433 144 V N 0.361 120.057 119.914 -0.362 0.000 2.332 144 V HA -0.271 3.855 4.120 0.010 0.000 0.248 144 V C 2.237 178.248 176.094 -0.139 0.000 1.055 144 V CA 1.777 63.913 62.300 -0.275 0.000 1.038 144 V CB -0.539 31.179 31.823 -0.176 0.000 0.651 144 V HN 0.389 nan 8.190 nan 0.000 0.450 145 L N -1.030 120.145 121.223 -0.080 0.000 2.056 145 L HA -0.165 4.181 4.340 0.010 0.000 0.207 145 L C 2.390 179.248 176.870 -0.019 0.000 1.078 145 L CA 1.353 56.174 54.840 -0.032 0.000 0.749 145 L CB -0.487 41.563 42.059 -0.014 0.000 0.901 145 L HN 0.293 nan 8.230 nan 0.000 0.433 146 L N -0.781 120.422 121.223 -0.032 0.000 2.017 146 L HA -0.216 4.130 4.340 0.010 0.000 0.208 146 L C 2.613 179.475 176.870 -0.013 0.000 1.073 146 L CA 1.634 56.483 54.840 0.016 0.000 0.745 146 L CB -0.794 41.270 42.059 0.007 0.000 0.894 146 L HN 0.259 nan 8.230 nan 0.000 0.432 147 T N -0.329 114.171 114.554 -0.090 0.000 2.821 147 T HA -0.134 4.222 4.350 0.010 0.000 0.267 147 T C 1.990 176.647 174.700 -0.071 0.000 1.046 147 T CA 1.120 63.156 62.100 -0.107 0.000 1.139 147 T CB -0.221 68.529 68.868 -0.196 0.000 0.871 147 T HN 0.442 nan 8.240 nan 0.000 0.454 148 A N 2.168 124.952 122.820 -0.060 0.000 1.883 148 A HA -0.181 4.145 4.320 0.010 0.000 0.217 148 A C 2.142 179.723 177.584 -0.006 0.000 1.186 148 A CA 1.832 53.848 52.037 -0.036 0.000 0.624 148 A CB -0.746 18.238 19.000 -0.026 0.000 0.822 148 A HN 0.325 nan 8.150 nan 0.000 0.444 149 D N 0.114 120.529 120.400 0.025 0.000 2.117 149 D HA -0.123 4.523 4.640 0.010 0.000 0.197 149 D C 1.562 177.872 176.300 0.017 0.000 0.987 149 D CA 1.176 55.205 54.000 0.048 0.000 0.829 149 D CB -0.409 40.470 40.800 0.132 0.000 0.961 149 D HN 0.366 nan 8.370 nan 0.000 0.460 150 N N 0.692 119.397 118.700 0.008 0.000 2.289 150 N HA -0.075 4.671 4.740 0.010 0.000 0.184 150 N C 0.841 176.342 175.510 -0.016 0.000 1.016 150 N CA 0.550 53.595 53.050 -0.007 0.000 0.872 150 N CB -0.140 38.339 38.487 -0.013 0.000 0.973 150 N HN 0.262 nan 8.380 nan 0.000 0.433 151 N N 1.045 119.733 118.700 -0.020 0.000 2.238 151 N HA 0.067 4.813 4.740 0.010 0.000 0.222 151 N C -0.633 174.867 175.510 -0.017 0.000 1.133 151 N CA -0.061 52.975 53.050 -0.023 0.000 0.854 151 N CB 0.262 38.729 38.487 -0.033 0.000 1.041 151 N HN 0.079 nan 8.380 nan 0.000 0.510 152 N N 1.091 119.785 118.700 -0.011 0.000 2.735 152 N HA -0.171 4.575 4.740 0.010 0.000 0.248 152 N C -0.339 175.167 175.510 -0.007 0.000 1.083 152 N CA 0.812 53.857 53.050 -0.008 0.000 0.703 152 N CB -1.611 36.871 38.487 -0.010 0.000 1.005 152 N HN 0.568 nan 8.380 nan 0.000 0.550 153 I N -3.560 117.006 120.570 -0.007 0.000 3.042 153 I HA 0.554 4.730 4.170 0.010 0.000 0.310 153 I C -0.419 175.699 176.117 0.002 0.000 1.117 153 I CA -0.991 60.305 61.300 -0.007 0.000 1.003 153 I CB 2.013 40.002 38.000 -0.020 0.000 1.228 153 I HN -0.151 nan 8.210 nan 0.000 0.443 154 Q N 3.093 122.897 119.800 0.006 0.000 2.377 154 Q HA 0.693 5.039 4.340 0.010 0.000 0.271 154 Q C -1.494 174.513 176.000 0.012 0.000 1.077 154 Q CA -0.879 54.933 55.803 0.015 0.000 0.820 154 Q CB 3.250 32.002 28.738 0.024 0.000 1.347 154 Q HN 0.550 nan 8.270 nan 0.000 0.444 155 L N 1.031 122.266 121.223 0.019 0.000 2.331 155 L HA 0.562 4.908 4.340 0.010 0.000 0.275 155 L C 0.179 177.073 176.870 0.040 0.000 1.022 155 L CA -0.758 54.099 54.840 0.028 0.000 0.812 155 L CB 1.793 43.870 42.059 0.030 0.000 1.257 155 L HN 0.716 nan 8.230 nan 0.000 0.435 156 S N 0.792 116.524 115.700 0.053 0.000 2.693 156 S HA 0.322 4.798 4.470 0.010 0.000 0.276 156 S C 0.674 175.313 174.600 0.066 0.000 1.192 156 S CA -0.728 57.504 58.200 0.053 0.000 0.994 156 S CB 1.687 64.918 63.200 0.053 0.000 1.012 156 S HN 0.581 nan 8.310 nan 0.000 0.550 157 K N 0.593 121.024 120.400 0.053 0.000 2.097 157 K HA -0.050 4.276 4.320 0.010 0.000 0.206 157 K C 1.397 178.038 176.600 0.069 0.000 1.049 157 K CA 1.710 58.028 56.287 0.052 0.000 0.933 157 K CB -0.278 32.240 32.500 0.030 0.000 0.717 157 K HN 0.542 nan 8.250 nan 0.000 0.442 158 D N 0.876 121.320 120.400 0.072 0.000 2.144 158 D HA -0.130 4.516 4.640 0.010 0.000 0.200 158 D C 1.316 177.716 176.300 0.167 0.000 0.978 158 D CA 1.015 55.068 54.000 0.088 0.000 0.833 158 D CB -0.169 40.665 40.800 0.058 0.000 0.961 158 D HN 0.164 nan 8.370 nan 0.000 0.470 159 D N 0.694 121.216 120.400 0.202 0.000 2.097 159 D HA -0.118 4.528 4.640 0.010 0.000 0.195 159 D C 2.236 178.753 176.300 0.362 0.000 0.989 159 D CA 0.393 54.609 54.000 0.360 0.000 0.827 159 D CB -0.118 40.811 40.800 0.214 0.000 0.966 159 D HN 0.161 nan 8.370 nan 0.000 0.456 160 I N 1.401 122.096 120.570 0.208 0.000 2.208 160 I HA -0.230 3.946 4.170 0.010 0.000 0.245 160 I C 2.512 178.726 176.117 0.161 0.000 1.097 160 I CA 0.741 62.145 61.300 0.173 0.000 1.363 160 I CB -1.258 36.809 38.000 0.112 0.000 1.051 160 I HN -0.117 nan 8.210 nan 0.000 0.413 161 A N 0.170 123.067 122.820 0.129 0.000 1.851 161 A HA -0.296 4.030 4.320 0.010 0.000 0.216 161 A C 2.394 180.035 177.584 0.095 0.000 1.195 161 A CA 1.934 54.021 52.037 0.084 0.000 0.622 161 A CB -1.218 17.816 19.000 0.056 0.000 0.831 161 A HN 0.467 nan 8.150 nan 0.000 0.444 162 Y N -1.508 118.787 120.300 -0.009 0.000 2.243 162 Y HA -0.114 4.442 4.550 0.010 0.000 0.293 162 Y C 2.047 177.871 175.900 -0.126 0.000 1.124 162 Y CA 1.740 59.752 58.100 -0.147 0.000 1.159 162 Y CB -0.211 38.042 38.460 -0.345 0.000 1.008 162 Y HN 0.356 nan 8.280 nan 0.000 0.527 163 Y N -1.789 118.627 120.300 0.192 0.000 2.490 163 Y HA 0.025 4.581 4.550 0.010 0.000 0.285 163 Y C 1.817 177.814 175.900 0.162 0.000 1.117 163 Y CA 0.859 59.086 58.100 0.212 0.000 1.262 163 Y CB 0.159 38.803 38.460 0.306 0.000 1.043 163 Y HN -0.015 nan 8.280 nan 0.000 0.553 164 V N -1.660 118.391 119.914 0.229 0.000 3.264 164 V HA -0.013 4.113 4.120 0.010 0.000 0.217 164 V C 1.573 177.705 176.094 0.064 0.000 1.236 164 V CA 0.234 62.626 62.300 0.154 0.000 1.287 164 V CB -0.333 31.610 31.823 0.198 0.000 1.241 164 V HN 0.070 nan 8.190 nan 0.000 0.518 165 L N 0.547 121.810 121.223 0.066 0.000 2.492 165 L HA 0.129 4.475 4.340 0.010 0.000 0.223 165 L C 1.505 178.396 176.870 0.036 0.000 1.132 165 L CA 1.061 55.932 54.840 0.051 0.000 0.850 165 L CB -0.149 41.940 42.059 0.051 0.000 0.966 165 L HN 0.391 nan 8.230 nan 0.000 0.454 166 N N -1.284 117.422 118.700 0.009 0.000 2.177 166 N HA -0.002 4.744 4.740 0.010 0.000 0.218 166 N C 0.167 175.643 175.510 -0.057 0.000 1.182 166 N CA -0.068 52.981 53.050 -0.002 0.000 0.882 166 N CB 0.695 39.173 38.487 -0.015 0.000 1.052 166 N HN -0.088 nan 8.380 nan 0.000 0.519 167 S N 0.592 116.254 115.700 -0.062 0.000 2.439 167 S HA 0.129 4.605 4.470 0.010 0.000 0.282 167 S C 1.238 175.828 174.600 -0.016 0.000 1.170 167 S CA -0.592 57.568 58.200 -0.066 0.000 1.054 167 S CB 0.337 63.556 63.200 0.031 0.000 0.956 167 S HN 0.314 nan 8.310 nan 0.000 0.490 168 L N 6.014 127.231 121.223 -0.009 0.000 2.013 168 L HA -0.135 4.211 4.340 0.010 0.000 0.212 168 L C 2.389 179.221 176.870 -0.064 0.000 1.073 168 L CA 2.016 56.828 54.840 -0.047 0.000 0.753 168 L CB -0.747 41.298 42.059 -0.023 0.000 0.890 168 L HN 0.857 nan 8.230 nan 0.000 0.432 169 Q N -1.411 118.391 119.800 0.003 0.000 2.119 169 Q HA -0.151 4.195 4.340 0.010 0.000 0.201 169 Q C 2.197 178.197 176.000 0.001 0.000 0.972 169 Q CA 1.656 57.478 55.803 0.031 0.000 0.847 169 Q CB -0.179 28.637 28.738 0.130 0.000 0.903 169 Q HN 0.480 nan 8.270 nan 0.000 0.433 170 V N 1.109 121.019 119.914 -0.005 0.000 2.307 170 V HA -0.246 3.880 4.120 0.010 0.000 0.245 170 V C 2.120 178.089 176.094 -0.207 0.000 1.045 170 V CA 1.507 63.719 62.300 -0.148 0.000 1.024 170 V CB -0.421 31.308 31.823 -0.156 0.000 0.651 170 V HN 0.354 nan 8.190 nan 0.000 0.449 171 L N -0.531 120.611 121.223 -0.135 0.000 2.201 171 L HA -0.184 4.162 4.340 0.010 0.000 0.212 171 L C 2.427 179.237 176.870 -0.100 0.000 1.105 171 L CA 1.266 56.039 54.840 -0.111 0.000 0.775 171 L CB -0.500 41.486 42.059 -0.123 0.000 0.913 171 L HN 0.394 nan 8.230 nan 0.000 0.440 172 Q N -0.073 119.659 119.800 -0.112 0.000 2.472 172 Q HA 0.045 4.391 4.340 0.010 0.000 0.208 172 Q C 1.297 177.261 176.000 -0.059 0.000 0.958 172 Q CA 0.540 56.289 55.803 -0.090 0.000 0.932 172 Q CB 0.259 28.942 28.738 -0.092 0.000 1.007 172 Q HN 0.581 nan 8.270 nan 0.000 0.508 173 G N 1.445 110.208 108.800 -0.062 0.000 2.160 173 G HA2 -0.304 3.662 3.960 0.010 0.000 0.244 173 G HA3 -0.304 3.662 3.960 0.010 0.000 0.244 173 G C 0.540 175.451 174.900 0.019 0.000 1.022 173 G CA 0.518 45.606 45.100 -0.020 0.000 0.741 173 G HN 0.313 nan 8.290 nan 0.000 0.508 174 K N -0.931 119.475 120.400 0.010 0.000 2.379 174 K HA 0.294 4.620 4.320 0.010 0.000 0.194 174 K C 0.696 177.337 176.600 0.069 0.000 1.031 174 K CA 0.329 56.639 56.287 0.037 0.000 1.037 174 K CB 0.559 33.077 32.500 0.030 0.000 0.824 174 K HN 0.376 nan 8.250 nan 0.000 0.516 175 I N 2.927 123.538 120.570 0.069 0.000 2.465 175 I HA 0.144 4.320 4.170 0.010 0.000 0.291 175 I C -0.114 176.092 176.117 0.148 0.000 1.014 175 I CA -1.130 60.193 61.300 0.039 0.000 1.093 175 I CB 1.520 39.442 38.000 -0.129 0.000 1.267 175 I HN 0.014 nan 8.210 nan 0.000 0.431 176 K N 6.078 126.529 120.400 0.084 0.000 2.118 176 K HA 0.460 4.786 4.320 0.010 0.000 0.264 176 K C -2.368 174.100 176.600 -0.221 0.000 1.000 176 K CA -1.429 54.855 56.287 -0.005 0.000 0.929 176 K CB 0.941 33.443 32.500 0.004 0.000 1.021 176 K HN 0.095 nan 8.250 nan 0.000 0.463 177 P HA -0.176 nan 4.420 nan 0.000 0.216 177 P C 1.459 178.550 177.300 -0.349 0.000 1.150 177 P CA 0.842 63.602 63.100 -0.567 0.000 0.843 177 P CB 0.025 31.177 31.700 -0.913 0.000 0.787 178 I N 0.005 120.395 120.570 -0.301 0.000 2.361 178 I HA -0.209 3.967 4.170 0.010 0.000 0.251 178 I C 1.857 177.899 176.117 -0.125 0.000 1.133 178 I CA 1.620 62.812 61.300 -0.180 0.000 1.413 178 I CB -0.691 37.233 38.000 -0.126 0.000 1.073 178 I HN -0.067 nan 8.210 nan 0.000 0.424 179 E N -0.448 119.674 120.200 -0.130 0.000 2.110 179 E HA -0.194 4.162 4.350 0.010 0.000 0.193 179 E C 2.280 178.815 176.600 -0.108 0.000 0.988 179 E CA 1.630 57.978 56.400 -0.088 0.000 0.804 179 E CB -0.185 29.450 29.700 -0.109 0.000 0.745 179 E HN 0.398 nan 8.360 nan 0.000 0.458 180 V N 1.528 121.292 119.914 -0.251 0.000 2.295 180 V HA -0.246 3.880 4.120 0.010 0.000 0.246 180 V C 2.226 178.273 176.094 -0.077 0.000 1.049 180 V CA 1.209 63.406 62.300 -0.172 0.000 1.024 180 V CB -0.329 31.400 31.823 -0.156 0.000 0.648 180 V HN 0.273 nan 8.190 nan 0.000 0.447 181 I N 0.190 120.692 120.570 -0.113 0.000 2.226 181 I HA -0.205 3.971 4.170 0.010 0.000 0.245 181 I C 2.520 178.593 176.117 -0.073 0.000 1.100 181 I CA 1.548 62.784 61.300 -0.106 0.000 1.374 181 I CB -1.294 36.642 38.000 -0.107 0.000 1.057 181 I HN 0.458 nan 8.210 nan 0.000 0.413 182 E N 0.415 120.591 120.200 -0.039 0.000 2.110 182 E HA -0.270 4.086 4.350 0.010 0.000 0.193 182 E C 2.101 178.712 176.600 0.018 0.000 0.988 182 E CA 1.221 57.617 56.400 -0.007 0.000 0.804 182 E CB -0.042 29.665 29.700 0.010 0.000 0.745 182 E HN 0.211 nan 8.360 nan 0.000 0.458 183 K N 1.391 121.832 120.400 0.068 0.000 2.057 183 K HA -0.091 4.235 4.320 0.010 0.000 0.206 183 K C 1.745 178.331 176.600 -0.023 0.000 1.050 183 K CA 1.090 57.441 56.287 0.108 0.000 0.935 183 K CB -0.267 32.431 32.500 0.329 0.000 0.715 183 K HN 0.083 nan 8.250 nan 0.000 0.439 184 I N 0.293 120.745 120.570 -0.196 0.000 2.226 184 I HA -0.254 3.922 4.170 0.010 0.000 0.245 184 I C 2.137 178.178 176.117 -0.127 0.000 1.100 184 I CA 1.190 62.289 61.300 -0.335 0.000 1.374 184 I CB -0.209 37.528 38.000 -0.437 0.000 1.057 184 I HN 0.123 nan 8.210 nan 0.000 0.413 185 I N 0.691 121.214 120.570 -0.080 0.000 2.226 185 I HA -0.271 3.905 4.170 0.010 0.000 0.245 185 I C 2.438 178.546 176.117 -0.016 0.000 1.100 185 I CA 1.472 62.748 61.300 -0.040 0.000 1.374 185 I CB -0.380 37.602 38.000 -0.031 0.000 1.057 185 I HN 0.263 nan 8.210 nan 0.000 0.413 186 E N 0.786 120.984 120.200 -0.003 0.000 2.038 186 E HA -0.255 4.101 4.350 0.010 0.000 0.195 186 E C 1.745 178.357 176.600 0.020 0.000 1.000 186 E CA 1.575 57.984 56.400 0.015 0.000 0.803 186 E CB -0.224 29.494 29.700 0.031 0.000 0.750 186 E HN 0.424 nan 8.360 nan 0.000 0.448 187 D N 0.458 120.877 120.400 0.032 0.000 2.104 187 D HA -0.120 4.526 4.640 0.010 0.000 0.194 187 D C 1.996 178.314 176.300 0.030 0.000 0.994 187 D CA 0.990 55.022 54.000 0.053 0.000 0.830 187 D CB -0.151 40.723 40.800 0.125 0.000 0.959 187 D HN 0.082 nan 8.370 nan 0.000 0.452 188 R N 0.349 120.858 120.500 0.014 0.000 2.096 188 R HA -0.080 4.266 4.340 0.010 0.000 0.235 188 R C 2.337 178.641 176.300 0.005 0.000 1.127 188 R CA 1.380 57.484 56.100 0.007 0.000 0.968 188 R CB -0.302 29.996 30.300 -0.004 0.000 0.861 188 R HN 0.206 nan 8.270 nan 0.000 0.440 189 S N 0.523 116.226 115.700 0.004 0.000 2.474 189 S HA -0.031 4.445 4.470 0.010 0.000 0.235 189 S C 1.219 175.822 174.600 0.005 0.000 0.997 189 S CA 0.817 59.019 58.200 0.004 0.000 0.949 189 S CB -0.002 63.200 63.200 0.004 0.000 0.766 189 S HN 0.235 nan 8.310 nan 0.000 0.517 190 N N 1.463 120.168 118.700 0.008 0.000 2.214 190 N HA 0.129 4.875 4.740 0.010 0.000 0.214 190 N C -0.802 174.710 175.510 0.004 0.000 1.132 190 N CA 0.306 53.360 53.050 0.007 0.000 0.856 190 N CB 0.174 38.667 38.487 0.010 0.000 1.020 190 N HN 0.284 nan 8.380 nan 0.000 0.509 191 D N 0.598 121.000 120.400 0.004 0.000 2.772 191 D HA -0.193 4.453 4.640 0.010 0.000 0.233 191 D C -0.249 176.049 176.300 -0.002 0.000 1.143 191 D CA 0.721 54.722 54.000 0.001 0.000 0.700 191 D CB -1.381 39.418 40.800 -0.002 0.000 1.076 191 D HN 0.412 nan 8.370 nan 0.000 0.430 192 I N 0.381 120.953 120.570 0.004 0.000 2.321 192 I HA 0.198 4.374 4.170 0.010 0.000 0.291 192 I C 0.811 176.931 176.117 0.005 0.000 0.998 192 I CA -0.063 61.235 61.300 -0.003 0.000 1.227 192 I CB 1.980 39.983 38.000 0.007 0.000 1.368 192 I HN -0.174 nan 8.210 nan 0.000 0.466 193 T N 6.218 120.756 114.554 -0.027 0.000 2.908 193 T HA 0.525 4.881 4.350 0.010 0.000 0.290 193 T C -0.680 173.946 174.700 -0.123 0.000 1.034 193 T CA -0.664 61.420 62.100 -0.026 0.000 1.010 193 T CB 1.052 69.910 68.868 -0.017 0.000 1.068 193 T HN 0.362 nan 8.240 nan 0.000 0.481 194 K N 2.749 123.049 120.400 -0.167 0.000 2.426 194 K HA 0.570 4.897 4.320 0.010 0.000 0.251 194 K C -0.868 175.570 176.600 -0.270 0.000 0.941 194 K CA -0.853 55.169 56.287 -0.443 0.000 0.808 194 K CB 2.396 34.224 32.500 -1.119 0.000 1.265 194 K HN 0.833 nan 8.250 nan 0.000 0.432 195 K N -1.307 118.940 120.400 -0.253 0.000 2.536 195 K HA 0.493 4.819 4.320 0.010 0.000 0.269 195 K C -1.065 175.526 176.600 -0.015 0.000 0.965 195 K CA -0.972 55.270 56.287 -0.076 0.000 0.860 195 K CB 1.438 33.911 32.500 -0.045 0.000 1.423 195 K HN 0.114 nan 8.250 nan 0.000 0.438 196 V N 2.561 122.497 119.914 0.038 0.000 2.364 196 V HA 0.473 4.599 4.120 0.010 0.000 0.272 196 V C -0.309 175.759 176.094 -0.043 0.000 1.036 196 V CA -0.536 61.772 62.300 0.013 0.000 0.880 196 V CB 0.596 32.442 31.823 0.038 0.000 0.991 196 V HN 0.642 nan 8.190 nan 0.000 0.460 197 R N 2.673 123.082 120.500 -0.152 0.000 2.799 197 R HA 0.632 4.978 4.340 0.010 0.000 0.270 197 R C -1.430 174.679 176.300 -0.318 0.000 1.010 197 R CA -1.015 55.026 56.100 -0.099 0.000 0.916 197 R CB 2.256 32.539 30.300 -0.028 0.000 1.228 197 R HN 0.794 nan 8.270 nan 0.000 0.469 198 H N -0.060 119.063 119.070 0.088 0.000 2.717 198 H HA 0.399 4.961 4.556 0.011 0.000 0.366 198 H C -2.263 173.076 175.328 0.019 0.000 1.132 198 H CA -1.671 54.424 56.048 0.078 0.000 1.180 198 H CB 1.725 31.592 29.762 0.175 0.000 1.678 198 H HN 0.177 nan 8.280 nan 0.000 0.537 199 P HA 0.100 nan 4.420 nan 0.000 0.267 199 P C 0.870 178.172 177.300 0.002 0.000 1.209 199 P CA 0.693 63.812 63.100 0.031 0.000 0.763 199 P CB 0.458 32.169 31.700 0.017 0.000 0.816 200 G N 1.643 110.439 108.800 -0.007 0.000 2.155 200 G HA2 -0.225 3.741 3.960 0.010 0.000 0.257 200 G HA3 -0.225 3.741 3.960 0.010 0.000 0.257 200 G C 0.070 174.937 174.900 -0.055 0.000 0.983 200 G CA 0.063 45.145 45.100 -0.031 0.000 0.676 200 G HN 0.517 nan 8.290 nan 0.000 0.528 201 K N 0.505 120.884 120.400 -0.034 0.000 2.203 201 K HA 0.574 4.901 4.320 0.010 0.000 0.251 201 K C 0.330 176.951 176.600 0.036 0.000 0.944 201 K CA -0.846 55.402 56.287 -0.065 0.000 0.829 201 K CB 1.429 33.844 32.500 -0.142 0.000 1.125 201 K HN 0.195 nan 8.250 nan 0.000 0.430 202 E N 0.775 121.001 120.200 0.042 0.000 2.371 202 E HA 0.089 4.446 4.350 0.010 0.000 0.257 202 E C 0.755 177.435 176.600 0.133 0.000 1.134 202 E CA 0.027 56.471 56.400 0.074 0.000 0.919 202 E CB 0.550 30.285 29.700 0.058 0.000 1.025 202 E HN 0.431 nan 8.360 nan 0.000 0.438 203 T N 0.566 115.182 114.554 0.104 0.000 2.881 203 T HA -0.140 4.216 4.350 0.010 0.000 0.270 203 T C 1.818 176.590 174.700 0.120 0.000 1.068 203 T CA 1.560 63.726 62.100 0.110 0.000 1.131 203 T CB -0.089 68.819 68.868 0.067 0.000 0.871 203 T HN 0.549 nan 8.240 nan 0.000 0.479 204 S N 0.942 116.711 115.700 0.114 0.000 2.382 204 S HA -0.199 4.277 4.470 0.010 0.000 0.228 204 S C 1.876 176.569 174.600 0.155 0.000 1.027 204 S CA 0.931 59.198 58.200 0.111 0.000 0.991 204 S CB -0.946 62.312 63.200 0.097 0.000 0.823 204 S HN 0.589 nan 8.310 nan 0.000 0.469 205 Y N 2.689 123.025 120.300 0.059 0.000 2.165 205 Y HA -0.113 4.442 4.550 0.009 0.000 0.286 205 Y C 2.548 178.511 175.900 0.105 0.000 1.155 205 Y CA 1.659 59.781 58.100 0.036 0.000 1.164 205 Y CB -0.581 37.864 38.460 -0.025 0.000 0.978 205 Y HN 0.327 nan 8.280 nan 0.000 0.513 206 S N -0.815 115.035 115.700 0.250 0.000 2.414 206 S HA -0.037 4.439 4.470 0.010 0.000 0.227 206 S C 1.589 176.245 174.600 0.093 0.000 1.022 206 S CA 1.312 59.696 58.200 0.307 0.000 0.958 206 S CB 0.037 63.472 63.200 0.393 0.000 0.797 206 S HN 0.413 nan 8.310 nan 0.000 0.493 207 M N 0.059 119.657 119.600 -0.003 0.000 2.251 207 M HA 0.253 4.739 4.480 0.010 0.000 0.308 207 M C 1.746 177.938 176.300 -0.179 0.000 0.967 207 M CA 0.228 55.448 55.300 -0.133 0.000 1.103 207 M CB -0.446 32.134 32.600 -0.034 0.000 1.815 207 M HN 0.274 nan 8.290 nan 0.000 0.623 208 Q N 0.807 120.574 119.800 -0.055 0.000 2.124 208 Q HA -0.187 4.159 4.340 0.010 0.000 0.202 208 Q C 1.934 177.929 176.000 -0.007 0.000 0.977 208 Q CA 1.873 57.677 55.803 0.001 0.000 0.850 208 Q CB -0.025 28.755 28.738 0.070 0.000 0.901 208 Q HN 0.623 nan 8.270 nan 0.000 0.429 209 H N -0.877 118.198 119.070 0.007 0.000 2.495 209 H HA -0.027 4.536 4.556 0.011 0.000 0.287 209 H C 1.812 177.171 175.328 0.052 0.000 1.033 209 H CA 1.029 57.101 56.048 0.039 0.000 1.307 209 H CB -0.273 29.497 29.762 0.013 0.000 1.401 209 H HN 0.357 nan 8.280 nan 0.000 0.555 210 I N 0.842 121.150 120.570 -0.436 0.000 2.277 210 I HA -0.142 4.034 4.170 0.010 0.000 0.243 210 I C 3.082 179.148 176.117 -0.084 0.000 1.094 210 I CA 0.812 61.977 61.300 -0.224 0.000 1.393 210 I CB -0.270 37.566 38.000 -0.274 0.000 1.078 210 I HN 0.115 nan 8.210 nan 0.000 0.417 211 R N 1.364 121.809 120.500 -0.091 0.000 2.091 211 R HA -0.199 4.147 4.340 0.010 0.000 0.238 211 R C 2.045 178.306 176.300 -0.064 0.000 1.136 211 R CA 1.736 57.805 56.100 -0.053 0.000 0.959 211 R CB -0.084 30.187 30.300 -0.047 0.000 0.856 211 R HN 0.403 nan 8.270 nan 0.000 0.437 212 E N -0.059 120.107 120.200 -0.056 0.000 2.152 212 E HA -0.190 4.166 4.350 0.010 0.000 0.192 212 E C 2.154 178.663 176.600 -0.152 0.000 0.983 212 E CA 0.934 57.249 56.400 -0.141 0.000 0.818 212 E CB 0.056 29.748 29.700 -0.013 0.000 0.758 212 E HN 0.489 nan 8.360 nan 0.000 0.467 213 Q N 0.533 120.396 119.800 0.105 0.000 2.061 213 Q HA -0.170 4.176 4.340 0.010 0.000 0.204 213 Q C 2.350 178.541 176.000 0.319 0.000 0.984 213 Q CA 1.178 57.175 55.803 0.323 0.000 0.846 213 Q CB -0.132 28.705 28.738 0.165 0.000 0.902 213 Q HN 0.307 nan 8.270 nan 0.000 0.421 214 L N 0.776 122.083 121.223 0.139 0.000 2.083 214 L HA -0.222 4.124 4.340 0.010 0.000 0.209 214 L C 1.990 178.857 176.870 -0.004 0.000 1.083 214 L CA 0.718 55.625 54.840 0.110 0.000 0.752 214 L CB -0.567 41.524 42.059 0.053 0.000 0.899 214 L HN 0.262 nan 8.230 nan 0.000 0.433 215 N N -0.453 118.155 118.700 -0.153 0.000 2.094 215 N HA -0.231 4.515 4.740 0.010 0.000 0.191 215 N C 1.732 177.047 175.510 -0.325 0.000 1.023 215 N CA 1.549 54.426 53.050 -0.287 0.000 0.857 215 N CB -0.426 37.790 38.487 -0.452 0.000 1.013 215 N HN 0.329 nan 8.380 nan 0.000 0.426 216 Y N 0.836 121.116 120.300 -0.033 0.000 2.293 216 Y HA 0.067 4.624 4.550 0.011 0.000 0.291 216 Y C 2.308 178.116 175.900 -0.153 0.000 1.137 216 Y CA 0.206 58.230 58.100 -0.126 0.000 1.202 216 Y CB -0.699 37.769 38.460 0.013 0.000 0.990 216 Y HN 0.018 nan 8.280 nan 0.000 0.537 217 L N -0.133 121.080 121.223 -0.016 0.000 2.046 217 L HA -0.234 4.112 4.340 0.010 0.000 0.208 217 L C 2.522 179.393 176.870 0.001 0.000 1.077 217 L CA 1.740 56.572 54.840 -0.013 0.000 0.747 217 L CB -0.366 41.754 42.059 0.102 0.000 0.896 217 L HN 0.267 nan 8.230 nan 0.000 0.432 218 E N 0.351 120.537 120.200 -0.023 0.000 2.106 218 E HA -0.212 4.145 4.350 0.010 0.000 0.192 218 E C 2.344 178.916 176.600 -0.048 0.000 0.984 218 E CA 0.831 57.211 56.400 -0.033 0.000 0.806 218 E CB 0.012 29.681 29.700 -0.051 0.000 0.750 218 E HN 0.451 nan 8.360 nan 0.000 0.458 219 L N 0.316 121.473 121.223 -0.110 0.000 2.191 219 L HA -0.112 4.234 4.340 0.010 0.000 0.212 219 L C 2.371 179.260 176.870 0.032 0.000 1.103 219 L CA 0.866 55.621 54.840 -0.141 0.000 0.769 219 L CB -0.237 41.499 42.059 -0.537 0.000 0.908 219 L HN 0.186 nan 8.230 nan 0.000 0.438 220 A N -0.868 121.999 122.820 0.078 0.000 2.206 220 A HA -0.120 4.206 4.320 0.010 0.000 0.211 220 A C 1.206 178.834 177.584 0.073 0.000 1.158 220 A CA 0.821 52.931 52.037 0.121 0.000 0.761 220 A CB -0.367 18.691 19.000 0.096 0.000 0.801 220 A HN 0.588 nan 8.150 nan 0.000 0.473 221 N N -2.426 116.300 118.700 0.044 0.000 2.850 221 N HA -0.154 4.592 4.740 0.010 0.000 0.249 221 N C 0.431 175.954 175.510 0.021 0.000 1.060 221 N CA 1.260 54.328 53.050 0.031 0.000 0.825 221 N CB -1.879 36.633 38.487 0.042 0.000 1.132 221 N HN 0.454 nan 8.380 nan 0.000 0.564 222 L N -0.496 120.739 121.223 0.021 0.000 2.416 222 L HA 0.286 4.632 4.340 0.010 0.000 0.216 222 L C 1.317 178.176 176.870 -0.019 0.000 1.098 222 L CA 0.661 55.506 54.840 0.008 0.000 0.840 222 L CB -0.166 41.915 42.059 0.037 0.000 0.981 222 L HN 0.362 nan 8.230 nan 0.000 0.462 223 I N -4.502 116.066 120.570 -0.004 0.000 3.191 223 I HA 0.556 4.732 4.170 0.010 0.000 0.313 223 I C -0.915 175.201 176.117 -0.002 0.000 1.193 223 I CA -0.999 60.296 61.300 -0.008 0.000 0.968 223 I CB 2.355 40.363 38.000 0.013 0.000 1.262 223 I HN -0.248 nan 8.210 nan 0.000 0.456 224 R N 2.995 123.496 120.500 0.002 0.000 2.513 224 R HA 0.615 4.961 4.340 0.010 0.000 0.301 224 R C -1.465 174.840 176.300 0.009 0.000 0.968 224 R CA -0.690 55.413 56.100 0.006 0.000 0.872 224 R CB 2.103 32.410 30.300 0.012 0.000 1.177 224 R HN 0.693 nan 8.270 nan 0.000 0.444 225 I N 3.744 124.316 120.570 0.004 0.000 2.304 225 I HA 0.135 4.311 4.170 0.010 0.000 0.291 225 I C 0.469 176.589 176.117 0.006 0.000 1.018 225 I CA -0.437 60.866 61.300 0.006 0.000 1.260 225 I CB 1.150 39.149 38.000 -0.003 0.000 1.390 225 I HN 0.561 nan 8.210 nan 0.000 0.475 226 D N 3.957 124.363 120.400 0.011 0.000 2.588 226 D HA 0.332 4.978 4.640 0.010 0.000 0.268 226 D C 1.359 177.666 176.300 0.011 0.000 1.176 226 D CA -0.624 53.382 54.000 0.011 0.000 1.080 226 D CB 0.655 41.463 40.800 0.014 0.000 1.186 226 D HN 0.399 nan 8.370 nan 0.000 0.619 227 G N -1.228 107.578 108.800 0.011 0.000 2.448 227 G HA2 -0.253 3.713 3.960 0.010 0.000 0.219 227 G HA3 -0.253 3.713 3.960 0.010 0.000 0.219 227 G C 1.009 175.917 174.900 0.013 0.000 1.127 227 G CA 0.666 45.772 45.100 0.011 0.000 0.766 227 G HN 0.618 nan 8.290 nan 0.000 0.552 228 N N -1.399 117.310 118.700 0.015 0.000 2.510 228 N HA 0.323 5.069 4.740 0.010 0.000 0.186 228 N C 0.015 175.538 175.510 0.022 0.000 1.051 228 N CA -0.099 52.962 53.050 0.018 0.000 0.877 228 N CB 0.566 39.063 38.487 0.017 0.000 1.183 228 N HN 0.133 nan 8.380 nan 0.000 0.443 229 L N 0.840 122.077 121.223 0.023 0.000 2.415 229 L HA 0.522 4.868 4.340 0.010 0.000 0.256 229 L C -1.238 175.648 176.870 0.027 0.000 1.010 229 L CA -0.970 53.886 54.840 0.027 0.000 0.826 229 L CB 2.967 45.042 42.059 0.027 0.000 1.405 229 L HN -0.236 nan 8.230 nan 0.000 0.410 230 V N 1.879 121.811 119.914 0.031 0.000 2.370 230 V HA 0.438 4.564 4.120 0.010 0.000 0.283 230 V C -0.345 175.766 176.094 0.029 0.000 1.023 230 V CA -0.634 61.684 62.300 0.030 0.000 0.857 230 V CB 1.480 33.326 31.823 0.038 0.000 0.985 230 V HN 0.631 nan 8.190 nan 0.000 0.443 231 K N 4.650 125.064 120.400 0.024 0.000 2.371 231 K HA 0.655 4.981 4.320 0.010 0.000 0.251 231 K C -0.979 175.616 176.600 -0.008 0.000 0.934 231 K CA -0.807 55.495 56.287 0.026 0.000 0.798 231 K CB 2.583 35.110 32.500 0.046 0.000 1.204 231 K HN 0.457 nan 8.250 nan 0.000 0.427 232 L N 1.927 123.115 121.223 -0.059 0.000 2.461 232 L HA 0.066 4.412 4.340 0.010 0.000 0.272 232 L C 0.453 177.213 176.870 -0.183 0.000 1.197 232 L CA -0.235 54.478 54.840 -0.211 0.000 0.836 232 L CB 0.066 41.801 42.059 -0.540 0.000 1.105 232 L HN 0.569 nan 8.230 nan 0.000 0.477 233 N N 1.235 119.834 118.700 -0.168 0.000 2.558 233 N HA 0.091 4.837 4.740 0.010 0.000 0.233 233 N C 0.171 175.628 175.510 -0.088 0.000 1.038 233 N CA -0.075 52.934 53.050 -0.068 0.000 0.934 233 N CB 0.258 38.733 38.487 -0.019 0.000 1.175 233 N HN 0.345 nan 8.380 nan 0.000 0.512 234 Y N 1.240 121.560 120.300 0.035 0.000 2.616 234 Y HA -0.070 4.486 4.550 0.011 0.000 0.296 234 Y C 2.175 178.096 175.900 0.034 0.000 1.154 234 Y CA 0.320 58.442 58.100 0.036 0.000 1.325 234 Y CB 0.226 38.704 38.460 0.029 0.000 1.007 234 Y HN 0.375 nan 8.280 nan 0.000 0.542 235 R N -0.034 120.549 120.500 0.139 0.000 2.200 235 R HA -0.088 4.259 4.340 0.010 0.000 0.234 235 R C 0.975 177.318 176.300 0.072 0.000 1.127 235 R CA 1.130 57.285 56.100 0.092 0.000 0.989 235 R CB -0.538 29.801 30.300 0.066 0.000 0.869 235 R HN 0.395 nan 8.270 nan 0.000 0.459 236 E N -0.523 119.710 120.200 0.054 0.000 2.499 236 E HA 0.349 4.705 4.350 0.010 0.000 0.207 236 E C 1.318 177.948 176.600 0.050 0.000 1.034 236 E CA 0.305 56.731 56.400 0.044 0.000 1.098 236 E CB 0.679 30.396 29.700 0.028 0.000 1.148 236 E HN 0.391 nan 8.360 nan 0.000 0.447 237 A N 1.134 124.007 122.820 0.087 0.000 1.948 237 A HA -0.252 4.074 4.320 0.010 0.000 0.220 237 A C 2.018 179.671 177.584 0.115 0.000 1.177 237 A CA 1.436 53.548 52.037 0.125 0.000 0.636 237 A CB -0.170 18.958 19.000 0.214 0.000 0.815 237 A HN 0.237 nan 8.150 nan 0.000 0.449 238 E N -0.420 119.839 120.200 0.098 0.000 2.051 238 E HA -0.172 4.184 4.350 0.010 0.000 0.192 238 E C 1.776 178.454 176.600 0.130 0.000 0.991 238 E CA 1.116 57.575 56.400 0.099 0.000 0.799 238 E CB -0.230 29.508 29.700 0.062 0.000 0.748 238 E HN 0.576 nan 8.360 nan 0.000 0.449 239 N N 0.896 119.662 118.700 0.110 0.000 2.142 239 N HA -0.089 4.657 4.740 0.010 0.000 0.186 239 N C 2.014 177.643 175.510 0.200 0.000 1.023 239 N CA 0.736 53.876 53.050 0.151 0.000 0.852 239 N CB -0.151 38.394 38.487 0.097 0.000 0.998 239 N HN 0.155 nan 8.380 nan 0.000 0.424 240 I N 1.528 122.176 120.570 0.131 0.000 2.151 240 I HA -0.290 3.886 4.170 0.010 0.000 0.243 240 I C 1.958 178.173 176.117 0.164 0.000 1.080 240 I CA 1.031 62.399 61.300 0.112 0.000 1.339 240 I CB -0.239 37.766 38.000 0.008 0.000 1.039 240 I HN 0.141 nan 8.210 nan 0.000 0.409 241 N N -0.076 118.728 118.700 0.173 0.000 2.142 241 N HA -0.220 4.526 4.740 0.010 0.000 0.186 241 N C 1.881 177.536 175.510 0.243 0.000 1.023 241 N CA 1.282 54.443 53.050 0.185 0.000 0.852 241 N CB -0.349 38.236 38.487 0.163 0.000 0.998 241 N HN 0.364 nan 8.380 nan 0.000 0.424 242 Y N 1.948 122.354 120.300 0.176 0.000 2.128 242 Y HA -0.113 4.443 4.550 0.010 0.000 0.284 242 Y C 2.219 178.388 175.900 0.448 0.000 1.154 242 Y CA 1.506 59.755 58.100 0.249 0.000 1.149 242 Y CB -0.439 38.138 38.460 0.196 0.000 0.976 242 Y HN -0.033 nan 8.280 nan 0.000 0.505 243 I N -0.046 120.743 120.570 0.364 0.000 2.286 243 I HA -0.223 3.953 4.170 0.010 0.000 0.245 243 I C 2.654 179.001 176.117 0.384 0.000 1.104 243 I CA 1.011 62.547 61.300 0.393 0.000 1.397 243 I CB -0.783 37.451 38.000 0.391 0.000 1.072 243 I HN 0.304 nan 8.210 nan 0.000 0.417 244 A N 0.284 123.276 122.820 0.287 0.000 1.978 244 A HA -0.261 4.065 4.320 0.010 0.000 0.220 244 A C 2.202 179.985 177.584 0.332 0.000 1.170 244 A CA 1.534 53.733 52.037 0.271 0.000 0.636 244 A CB -0.617 18.493 19.000 0.183 0.000 0.810 244 A HN 0.498 nan 8.150 nan 0.000 0.448 245 Q N -1.745 118.170 119.800 0.192 0.000 2.437 245 Q HA -0.054 4.292 4.340 0.010 0.000 0.210 245 Q C 0.545 176.387 176.000 -0.264 0.000 0.972 245 Q CA 0.711 56.506 55.803 -0.013 0.000 0.903 245 Q CB -0.164 28.469 28.738 -0.175 0.000 0.967 245 Q HN 0.798 nan 8.270 nan 0.000 0.486 246 F N -0.403 119.531 119.950 -0.028 0.000 2.773 246 F HA -0.028 4.506 4.527 0.011 0.000 0.304 246 F C 1.723 177.500 175.800 -0.039 0.000 1.129 246 F CA -0.297 57.650 58.000 -0.088 0.000 1.378 246 F CB -0.314 38.621 39.000 -0.107 0.000 1.095 246 F HN 0.308 nan 8.300 nan 0.000 0.565 247 W N 0.152 121.530 121.300 0.130 0.000 2.350 247 W HA -0.050 4.616 4.660 0.010 0.000 0.289 247 W C 1.398 178.017 176.519 0.168 0.000 1.215 247 W CA 1.205 58.636 57.345 0.144 0.000 1.236 247 W CB -1.237 28.233 29.460 0.017 0.000 1.130 247 W HN 0.163 nan 8.180 nan 0.000 0.541 248 G N 0.960 109.317 108.800 -0.738 0.000 3.042 248 G HA2 -0.018 3.948 3.960 0.010 0.000 0.212 248 G HA3 -0.018 3.948 3.960 0.010 0.000 0.212 248 G C -0.008 174.707 174.900 -0.307 0.000 1.166 248 G CA -0.480 44.165 45.100 -0.757 0.000 0.767 248 G HN 0.040 nan 8.290 nan 0.000 0.546 249 N N 1.169 119.775 118.700 -0.157 0.000 2.529 249 N HA 0.262 5.008 4.740 0.010 0.000 0.278 249 N C 0.256 175.771 175.510 0.007 0.000 1.146 249 N CA -0.086 52.932 53.050 -0.052 0.000 0.980 249 N CB 0.993 39.509 38.487 0.048 0.000 1.124 249 N HN 0.048 nan 8.380 nan 0.000 0.458 250 K N 1.871 122.270 120.400 -0.001 0.000 2.440 250 K HA 0.079 4.405 4.320 0.010 0.000 0.270 250 K C -2.189 174.438 176.600 0.046 0.000 0.980 250 K CA -0.956 55.342 56.287 0.018 0.000 0.953 250 K CB 0.007 32.505 32.500 -0.003 0.000 0.925 250 K HN 0.361 nan 8.250 nan 0.000 0.497 251 P HA -0.101 nan 4.420 nan 0.000 0.263 251 P C 0.143 177.466 177.300 0.038 0.000 1.175 251 P CA 0.460 63.611 63.100 0.085 0.000 0.761 251 P CB 0.611 32.400 31.700 0.148 0.000 0.794 252 E N 3.327 123.528 120.200 0.002 0.000 2.110 252 E HA -0.125 4.231 4.350 0.010 0.000 0.193 252 E C 0.016 176.530 176.600 -0.143 0.000 0.988 252 E CA 0.932 57.304 56.400 -0.047 0.000 0.804 252 E CB -0.354 29.354 29.700 0.013 0.000 0.745 252 E HN 0.404 nan 8.360 nan 0.000 0.458 253 F N 1.410 121.099 119.950 -0.435 0.000 2.411 253 F HA 0.333 4.865 4.527 0.010 0.000 0.355 253 F C -0.336 175.459 175.800 -0.007 0.000 1.117 253 F CA -0.994 56.806 58.000 -0.334 0.000 1.139 253 F CB 0.537 39.217 39.000 -0.534 0.000 1.120 253 F HN -0.208 nan 8.300 nan 0.000 0.493 254 N N 5.047 123.458 118.700 -0.482 0.000 2.469 254 N HA 0.264 5.011 4.740 0.010 0.000 0.239 254 N C 0.443 175.871 175.510 -0.137 0.000 1.053 254 N CA 0.202 53.144 53.050 -0.180 0.000 0.937 254 N CB 1.304 39.716 38.487 -0.125 0.000 1.163 254 N HN 0.753 nan 8.380 nan 0.000 0.509 255 A N 3.495 126.395 122.820 0.133 0.000 2.168 255 A HA -0.057 4.269 4.320 0.010 0.000 0.215 255 A C 0.785 178.438 177.584 0.115 0.000 1.152 255 A CA 0.830 53.045 52.037 0.297 0.000 0.716 255 A CB -0.457 18.690 19.000 0.246 0.000 0.794 255 A HN 0.726 nan 8.150 nan 0.000 0.465 256 Y N -0.207 120.173 120.300 0.133 0.000 2.490 256 Y HA 0.111 4.669 4.550 0.013 0.000 0.281 256 Y C 1.912 177.776 175.900 -0.059 0.000 1.174 256 Y CA 0.673 58.804 58.100 0.052 0.000 1.295 256 Y CB 0.107 38.579 38.460 0.019 0.000 1.062 256 Y HN 0.241 nan 8.280 nan 0.000 0.522 257 K N -0.788 119.581 120.400 -0.052 0.000 2.365 257 K HA 0.010 4.336 4.320 0.010 0.000 0.197 257 K C -0.624 175.714 176.600 -0.436 0.000 1.042 257 K CA 0.330 56.446 56.287 -0.285 0.000 0.987 257 K CB 0.144 32.362 32.500 -0.469 0.000 0.779 257 K HN 0.144 nan 8.250 nan 0.000 0.484 258 Y N 0.987 121.085 120.300 -0.337 0.000 2.310 258 Y HA 0.110 4.667 4.550 0.012 0.000 0.326 258 Y C 0.148 175.591 175.900 -0.762 0.000 1.151 258 Y CA -1.375 56.388 58.100 -0.561 0.000 1.195 258 Y CB 0.778 38.781 38.460 -0.762 0.000 1.210 258 Y HN -0.113 nan 8.280 nan 0.000 0.483 259 D N 2.451 122.604 120.400 -0.411 0.000 2.396 259 D HA 0.132 4.778 4.640 0.010 0.000 0.225 259 D C -0.407 175.694 176.300 -0.333 0.000 1.121 259 D CA -0.261 53.549 54.000 -0.317 0.000 0.853 259 D CB 0.189 40.900 40.800 -0.147 0.000 1.043 259 D HN 0.356 nan 8.370 nan 0.000 0.500 260 F N 1.429 121.339 119.950 -0.067 0.000 2.804 260 F HA 0.047 4.578 4.527 0.007 0.000 0.303 260 F C 2.306 178.076 175.800 -0.051 0.000 1.154 260 F CA 0.367 58.306 58.000 -0.102 0.000 1.401 260 F CB -0.105 38.780 39.000 -0.191 0.000 1.106 260 F HN 0.388 nan 8.300 nan 0.000 0.568 261 T N -4.748 109.852 114.554 0.076 0.000 3.069 261 T HA 0.111 4.467 4.350 0.010 0.000 0.252 261 T C 0.802 175.524 174.700 0.037 0.000 1.053 261 T CA -0.008 62.126 62.100 0.056 0.000 0.964 261 T CB -0.108 68.782 68.868 0.036 0.000 1.005 261 T HN 0.042 nan 8.240 nan 0.000 0.532 262 S N 0.997 116.709 115.700 0.020 0.000 2.475 262 S HA 0.253 4.729 4.470 0.010 0.000 0.281 262 S C 1.195 175.826 174.600 0.052 0.000 1.198 262 S CA -0.637 57.575 58.200 0.021 0.000 1.063 262 S CB 0.848 64.045 63.200 -0.006 0.000 0.972 262 S HN 0.220 nan 8.310 nan 0.000 0.486 263 E N 3.700 123.935 120.200 0.058 0.000 2.110 263 E HA -0.128 4.228 4.350 0.010 0.000 0.193 263 E C 1.054 177.710 176.600 0.093 0.000 0.988 263 E CA 1.318 57.765 56.400 0.077 0.000 0.804 263 E CB -0.181 29.556 29.700 0.062 0.000 0.745 263 E HN 0.729 nan 8.360 nan 0.000 0.458 264 D N 0.865 121.311 120.400 0.077 0.000 2.117 264 D HA -0.119 4.527 4.640 0.010 0.000 0.198 264 D C 1.487 177.860 176.300 0.121 0.000 0.982 264 D CA 0.938 54.991 54.000 0.089 0.000 0.828 264 D CB -0.239 40.599 40.800 0.064 0.000 0.967 264 D HN 0.105 nan 8.370 nan 0.000 0.464 265 D N 0.498 120.960 120.400 0.103 0.000 2.144 265 D HA -0.068 4.578 4.640 0.010 0.000 0.200 265 D C 1.946 178.349 176.300 0.172 0.000 0.978 265 D CA 0.704 54.792 54.000 0.148 0.000 0.833 265 D CB -0.031 40.788 40.800 0.032 0.000 0.961 265 D HN 0.164 nan 8.370 nan 0.000 0.470 266 K N 0.542 121.037 120.400 0.158 0.000 2.044 266 K HA -0.161 4.165 4.320 0.010 0.000 0.210 266 K C 2.014 178.817 176.600 0.337 0.000 1.049 266 K CA 1.205 57.642 56.287 0.251 0.000 0.927 266 K CB 0.013 32.667 32.500 0.256 0.000 0.713 266 K HN 0.108 nan 8.250 nan 0.000 0.443 267 K N 0.141 120.708 120.400 0.279 0.000 2.062 267 K HA -0.023 4.303 4.320 0.010 0.000 0.205 267 K C 2.325 179.092 176.600 0.277 0.000 1.051 267 K CA 1.222 57.683 56.287 0.291 0.000 0.941 267 K CB -0.002 32.617 32.500 0.198 0.000 0.719 267 K HN -0.015 nan 8.250 nan 0.000 0.440 268 S N 1.020 116.869 115.700 0.248 0.000 2.382 268 S HA -0.135 4.341 4.470 0.010 0.000 0.228 268 S C 1.581 176.310 174.600 0.214 0.000 1.027 268 S CA 0.977 59.334 58.200 0.263 0.000 0.991 268 S CB -0.319 63.079 63.200 0.330 0.000 0.823 268 S HN 0.278 nan 8.310 nan 0.000 0.469 269 F N 1.891 121.753 119.950 -0.146 0.000 2.065 269 F HA -0.183 4.347 4.527 0.006 0.000 0.298 269 F C 1.652 177.298 175.800 -0.256 0.000 1.112 269 F CA 1.506 59.139 58.000 -0.612 0.000 1.212 269 F CB -0.526 38.033 39.000 -0.735 0.000 0.975 269 F HN 0.151 nan 8.300 nan 0.000 0.476 270 F N 0.594 120.571 119.950 0.044 0.000 2.259 270 F HA -0.044 4.495 4.527 0.020 0.000 0.298 270 F C 2.491 178.285 175.800 -0.010 0.000 1.088 270 F CA 1.512 59.489 58.000 -0.038 0.000 1.358 270 F CB -0.896 38.156 39.000 0.087 0.000 1.040 270 F HN -0.061 nan 8.300 nan 0.000 0.505 271 K N 0.384 120.905 120.400 0.202 0.000 2.025 271 K HA -0.157 4.169 4.320 0.010 0.000 0.207 271 K C 1.559 178.204 176.600 0.075 0.000 1.049 271 K CA 1.763 58.137 56.287 0.145 0.000 0.933 271 K CB -0.161 32.435 32.500 0.159 0.000 0.714 271 K HN 0.074 nan 8.250 nan 0.000 0.438 272 D N 0.223 120.687 120.400 0.106 0.000 2.144 272 D HA -0.218 4.429 4.640 0.010 0.000 0.200 272 D C 1.526 177.816 176.300 -0.018 0.000 0.978 272 D CA 0.726 54.827 54.000 0.169 0.000 0.833 272 D CB -0.441 40.621 40.800 0.437 0.000 0.961 272 D HN 0.454 nan 8.370 nan 0.000 0.470 273 W N 1.674 122.666 121.300 -0.514 0.000 2.335 273 W HA -0.256 4.407 4.660 0.006 0.000 0.311 273 W C 1.982 178.255 176.519 -0.410 0.000 1.213 273 W CA 1.350 58.099 57.345 -0.992 0.000 1.274 273 W CB -0.200 28.565 29.460 -1.160 0.000 1.148 273 W HN -0.011 nan 8.180 nan 0.000 0.498 274 Q N 0.596 120.179 119.800 -0.361 0.000 2.124 274 Q HA -0.222 4.124 4.340 0.010 0.000 0.202 274 Q C 2.370 178.138 176.000 -0.386 0.000 0.977 274 Q CA 1.871 57.473 55.803 -0.336 0.000 0.850 274 Q CB -0.600 28.103 28.738 -0.059 0.000 0.901 274 Q HN 0.209 nan 8.270 nan 0.000 0.429 275 Q N -1.061 118.557 119.800 -0.304 0.000 2.046 275 Q HA -0.177 4.169 4.340 0.010 0.000 0.200 275 Q C 1.937 177.734 176.000 -0.340 0.000 0.975 275 Q CA 1.627 57.235 55.803 -0.326 0.000 0.836 275 Q CB -0.587 28.033 28.738 -0.196 0.000 0.896 275 Q HN 0.589 nan 8.270 nan 0.000 0.428 276 Y N 0.115 120.164 120.300 -0.418 0.000 2.128 276 Y HA -0.317 4.238 4.550 0.009 0.000 0.284 276 Y C 2.173 177.759 175.900 -0.523 0.000 1.154 276 Y CA 1.915 59.772 58.100 -0.405 0.000 1.149 276 Y CB -0.678 37.552 38.460 -0.384 0.000 0.976 276 Y HN 0.140 nan 8.280 nan 0.000 0.505 277 Y N 0.151 119.675 120.300 -1.292 0.000 2.337 277 Y HA -0.002 4.554 4.550 0.010 0.000 0.293 277 Y C 2.232 177.638 175.900 -0.824 0.000 1.123 277 Y CA 1.616 58.911 58.100 -1.342 0.000 1.201 277 Y CB -0.262 37.273 38.460 -1.543 0.000 1.011 277 Y HN 0.174 nan 8.280 nan 0.000 0.545 278 S N -0.104 115.200 115.700 -0.660 0.000 2.503 278 S HA 0.153 4.629 4.470 0.010 0.000 0.215 278 S C 0.027 174.367 174.600 -0.434 0.000 1.003 278 S CA -0.146 57.739 58.200 -0.525 0.000 0.910 278 S CB 0.055 63.074 63.200 -0.301 0.000 0.790 278 S HN 0.268 nan 8.310 nan 0.000 0.514 279 N N 0.327 118.758 118.700 -0.449 0.000 2.469 279 N HA 0.544 5.290 4.740 0.010 0.000 0.286 279 N C -0.532 174.793 175.510 -0.307 0.000 1.275 279 N CA -0.517 52.322 53.050 -0.352 0.000 0.790 279 N CB 1.368 39.606 38.487 -0.415 0.000 1.446 279 N HN -0.145 nan 8.380 nan 0.000 0.501 280 V N 0.000 119.780 119.914 -0.223 0.000 2.409 280 V HA 0.000 4.126 4.120 0.010 0.000 0.244 280 V CA 0.000 62.197 62.300 -0.171 0.000 1.235 280 V CB 0.000 31.745 31.823 -0.129 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556