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 3kkl_1_B DATA FIRST_RESID 2 DATA SEQUENCE TPKRALISLT SYHGPFYKDG AKTGVFVVEI LRSFDTFEKH GFEVDFVSET DATA SEQUENCE GGFGWDEHYX XXXXXXXXXX XXXXXXXXXF NKALARIKTA NEVNASDYKV DATA SEQUENCE FFASAGHGAL FDYPKAKNLQ DIASKIYANG GVIAAICHGP LLFDGLIDIK DATA SEQUENCE TTRPLIEGKA ITGFPLEGEI ALGVDDILRS RKLTTVERVA NKNGAKYLAP DATA SEQUENCE IHPWDDYSIT DGKLVTGVNA NSSYSTTIRA INALYS 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.663 174.700 -0.062 0.000 1.109 2 T CA 0.000 62.072 62.100 -0.046 0.000 1.349 2 T CB 0.000 68.844 68.868 -0.040 0.000 0.612 3 P HA 0.413 nan 4.420 nan 0.000 0.271 3 P C -0.817 176.411 177.300 -0.121 0.000 1.244 3 P CA -0.346 62.698 63.100 -0.092 0.000 0.793 3 P CB 0.408 32.058 31.700 -0.084 0.000 0.984 4 K N 1.977 122.269 120.400 -0.181 0.000 2.292 4 K HA 0.249 4.568 4.320 -0.000 0.000 0.290 4 K C -0.004 176.528 176.600 -0.113 0.000 1.083 4 K CA -0.011 56.105 56.287 -0.285 0.000 0.918 4 K CB 0.462 32.535 32.500 -0.712 0.000 1.089 4 K HN 0.323 nan 8.250 nan 0.000 0.473 5 R N 1.379 121.897 120.500 0.030 0.000 2.480 5 R HA 0.438 4.777 4.340 -0.000 0.000 0.306 5 R C -1.072 175.370 176.300 0.237 0.000 0.958 5 R CA -0.425 55.732 56.100 0.095 0.000 0.861 5 R CB 1.991 32.214 30.300 -0.128 0.000 1.171 5 R HN 0.589 nan 8.270 nan 0.000 0.445 6 A N 3.170 126.030 122.820 0.067 0.000 2.350 6 A HA 0.617 4.936 4.320 -0.000 0.000 0.324 6 A C -1.516 175.885 177.584 -0.304 0.000 1.118 6 A CA -0.619 51.229 52.037 -0.315 0.000 0.783 6 A CB 1.202 19.364 19.000 -1.396 0.000 1.236 6 A HN 0.531 nan 8.150 nan 0.000 0.457 7 L N 2.734 123.705 121.223 -0.420 0.000 2.322 7 L HA 0.695 5.035 4.340 -0.000 0.000 0.281 7 L C -1.023 175.515 176.870 -0.554 0.000 1.014 7 L CA -0.269 54.216 54.840 -0.591 0.000 0.815 7 L CB 1.076 42.575 42.059 -0.932 0.000 1.247 7 L HN 0.589 nan 8.230 nan 0.000 0.421 8 I N 4.312 124.620 120.570 -0.437 0.000 2.355 8 I HA 0.369 4.539 4.170 -0.000 0.000 0.288 8 I C -0.000 176.059 176.117 -0.097 0.000 0.999 8 I CA -0.339 60.852 61.300 -0.180 0.000 1.163 8 I CB 1.669 39.680 38.000 0.019 0.000 1.316 8 I HN 0.746 nan 8.210 nan 0.000 0.454 9 S N 6.856 122.429 115.700 -0.212 0.000 2.585 9 S HA 0.748 5.218 4.470 -0.000 0.000 0.277 9 S C -0.582 174.132 174.600 0.189 0.000 1.241 9 S CA -0.772 57.416 58.200 -0.021 0.000 1.041 9 S CB 1.635 64.821 63.200 -0.024 0.000 0.987 9 S HN 0.300 nan 8.310 nan 0.000 0.512 10 L N 1.299 122.624 121.223 0.169 0.000 2.303 10 L HA 0.594 4.933 4.340 -0.000 0.000 0.266 10 L C 0.802 177.771 176.870 0.166 0.000 1.011 10 L CA -0.446 54.453 54.840 0.097 0.000 0.818 10 L CB 1.444 43.389 42.059 -0.190 0.000 1.326 10 L HN 0.920 nan 8.230 nan 0.000 0.435 11 T N -0.665 113.877 114.554 -0.020 0.000 2.916 11 T HA 0.158 4.508 4.350 -0.000 0.000 0.303 11 T C 1.085 175.824 174.700 0.066 0.000 1.025 11 T CA 0.397 62.441 62.100 -0.092 0.000 1.142 11 T CB 0.426 69.138 68.868 -0.260 0.000 0.947 11 T HN 0.752 nan 8.240 nan 0.000 0.544 12 S N 3.959 119.733 115.700 0.124 0.000 2.548 12 S HA 0.079 4.549 4.470 -0.000 0.000 0.215 12 S C 0.344 175.002 174.600 0.097 0.000 0.976 12 S CA -0.437 57.836 58.200 0.123 0.000 0.908 12 S CB -0.325 62.954 63.200 0.132 0.000 0.781 12 S HN 0.767 nan 8.310 nan 0.000 0.519 13 Y N 2.851 123.136 120.300 -0.024 0.000 2.393 13 Y HA 0.437 4.988 4.550 0.001 0.000 0.338 13 Y C -0.114 175.737 175.900 -0.082 0.000 1.029 13 Y CA -0.662 57.381 58.100 -0.095 0.000 1.239 13 Y CB 0.346 38.710 38.460 -0.160 0.000 1.170 13 Y HN 0.349 nan 8.280 nan 0.000 0.515 14 H N 4.848 123.464 119.070 -0.758 0.000 2.380 14 H HA 0.559 5.115 4.556 -0.000 0.000 0.231 14 H C -0.498 174.365 175.328 -0.775 0.000 1.415 14 H CA -0.214 55.479 56.048 -0.591 0.000 1.433 14 H CB 0.021 29.571 29.762 -0.354 0.000 1.544 14 H HN 0.829 nan 8.280 nan 0.000 0.503 15 G N 1.461 109.485 108.800 -1.294 0.000 2.921 15 G HA2 0.356 4.316 3.960 -0.000 0.000 0.291 15 G HA3 0.356 4.316 3.960 -0.000 0.000 0.291 15 G C -2.893 171.735 174.900 -0.454 0.000 1.370 15 G CA -1.975 42.538 45.100 -0.979 0.000 0.847 15 G HN 0.152 nan 8.290 nan 0.000 0.532 16 P HA 0.152 nan 4.420 nan 0.000 0.263 16 P C -0.713 176.632 177.300 0.075 0.000 1.175 16 P CA 0.442 63.510 63.100 -0.053 0.000 0.761 16 P CB 0.826 32.524 31.700 -0.004 0.000 0.794 17 F N 2.905 122.746 119.950 -0.181 0.000 1.793 17 F HA 0.105 4.631 4.527 -0.001 0.000 0.236 17 F C 1.835 177.461 175.800 -0.290 0.000 1.208 17 F CA 0.266 58.123 58.000 -0.239 0.000 1.311 17 F CB -0.571 38.168 39.000 -0.435 0.000 1.820 17 F HN 0.068 nan 8.300 nan 0.000 0.373 18 Y N 1.856 121.948 120.300 -0.347 0.000 2.097 18 Y HA -0.150 4.400 4.550 -0.001 0.000 0.282 18 Y C 0.947 176.659 175.900 -0.313 0.000 1.152 18 Y CA 2.216 60.031 58.100 -0.474 0.000 1.136 18 Y CB -0.488 37.727 38.460 -0.409 0.000 0.975 18 Y HN 0.104 nan 8.280 nan 0.000 0.498 19 K N 2.225 122.605 120.400 -0.034 0.000 5.393 19 K HA -0.309 4.011 4.320 -0.000 0.000 0.381 19 K C -0.383 176.213 176.600 -0.007 0.000 1.015 19 K CA 0.378 56.646 56.287 -0.032 0.000 1.190 19 K CB -1.144 31.314 32.500 -0.071 0.000 1.752 19 K HN 0.608 nan 8.250 nan 0.000 0.409 20 D N 0.372 120.787 120.400 0.024 0.000 3.550 20 D HA -0.229 4.411 4.640 -0.000 0.000 0.252 20 D C 0.748 177.071 176.300 0.038 0.000 1.942 20 D CA 2.639 56.670 54.000 0.052 0.000 1.092 20 D CB -1.076 39.788 40.800 0.108 0.000 0.849 20 D HN 0.914 nan 8.370 nan 0.000 1.010 21 G N -1.644 107.192 108.800 0.059 0.000 3.912 21 G HA2 0.535 4.495 3.960 -0.000 0.000 0.203 21 G HA3 0.535 4.495 3.960 -0.000 0.000 0.203 21 G C 0.035 174.962 174.900 0.045 0.000 1.112 21 G CA 0.984 46.104 45.100 0.033 0.000 0.871 21 G HN 0.705 nan 8.290 nan 0.000 0.549 22 A N 0.963 123.845 122.820 0.104 0.000 2.445 22 A HA 0.582 4.902 4.320 -0.000 0.000 0.242 22 A C 0.343 177.986 177.584 0.098 0.000 1.075 22 A CA 0.146 52.259 52.037 0.127 0.000 0.777 22 A CB 0.403 19.540 19.000 0.228 0.000 1.013 22 A HN 0.188 nan 8.150 nan 0.000 0.493 23 K N 1.134 121.540 120.400 0.010 0.000 2.205 23 K HA 0.323 4.643 4.320 -0.000 0.000 0.279 23 K C 0.433 177.025 176.600 -0.013 0.000 1.027 23 K CA -0.212 55.990 56.287 -0.142 0.000 0.932 23 K CB 1.341 33.559 32.500 -0.469 0.000 1.032 23 K HN 0.783 nan 8.250 nan 0.000 0.466 24 T N 0.461 114.974 114.554 -0.069 0.000 2.793 24 T HA 0.614 4.964 4.350 -0.000 0.000 0.299 24 T C 0.450 175.192 174.700 0.070 0.000 1.038 24 T CA 0.487 62.595 62.100 0.013 0.000 0.948 24 T CB 0.851 69.614 68.868 -0.176 0.000 1.231 24 T HN 0.834 nan 8.240 nan 0.000 0.538 25 G N -0.502 108.371 108.800 0.123 0.000 2.491 25 G HA2 0.253 4.213 3.960 -0.000 0.000 0.183 25 G HA3 0.253 4.213 3.960 -0.000 0.000 0.183 25 G C -1.120 173.888 174.900 0.180 0.000 1.221 25 G CA -0.140 45.060 45.100 0.167 0.000 0.996 25 G HN 0.814 nan 8.290 nan 0.000 0.474 26 V N 1.445 121.493 119.914 0.224 0.000 2.686 26 V HA 0.474 4.594 4.120 -0.000 0.000 0.295 26 V C -0.113 176.312 176.094 0.551 0.000 1.055 26 V CA -0.268 62.213 62.300 0.302 0.000 1.050 26 V CB 1.302 33.223 31.823 0.164 0.000 0.984 26 V HN 0.577 nan 8.190 nan 0.000 0.482 27 F N 5.367 125.502 119.950 0.308 0.000 2.375 27 F HA 0.366 4.893 4.527 0.000 0.000 0.362 27 F C 1.110 177.112 175.800 0.337 0.000 1.129 27 F CA -1.310 56.879 58.000 0.315 0.000 1.154 27 F CB 0.548 39.681 39.000 0.223 0.000 1.205 27 F HN 0.328 nan 8.300 nan 0.000 0.513 28 V N 5.568 125.802 119.914 0.533 0.000 2.370 28 V HA -0.338 3.781 4.120 -0.000 0.000 0.252 28 V C 2.286 178.340 176.094 -0.067 0.000 1.068 28 V CA 2.254 64.642 62.300 0.147 0.000 1.061 28 V CB -1.677 30.035 31.823 -0.186 0.000 0.656 28 V HN 0.700 nan 8.190 nan 0.000 0.455 29 V N -1.096 118.597 119.914 -0.369 0.000 2.515 29 V HA -0.212 3.908 4.120 -0.000 0.000 0.250 29 V C 2.230 178.124 176.094 -0.333 0.000 1.058 29 V CA 2.051 64.087 62.300 -0.441 0.000 1.064 29 V CB -0.873 30.641 31.823 -0.516 0.000 0.675 29 V HN 0.575 nan 8.190 nan 0.000 0.461 30 E N 1.389 121.372 120.200 -0.361 0.000 2.031 30 E HA -0.152 4.197 4.350 -0.000 0.000 0.193 30 E C 2.213 178.865 176.600 0.087 0.000 0.994 30 E CA 2.088 58.444 56.400 -0.073 0.000 0.800 30 E CB -0.373 29.367 29.700 0.067 0.000 0.752 30 E HN 0.885 nan 8.360 nan 0.000 0.447 31 I N -1.014 119.662 120.570 0.177 0.000 2.500 31 I HA -0.119 4.051 4.170 -0.000 0.000 0.252 31 I C 2.327 178.679 176.117 0.391 0.000 1.142 31 I CA 0.453 61.972 61.300 0.365 0.000 1.451 31 I CB -0.170 38.105 38.000 0.458 0.000 1.093 31 I HN 0.003 nan 8.210 nan 0.000 0.430 32 L N 1.814 123.093 121.223 0.094 0.000 1.970 32 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 32 L C 2.833 179.682 176.870 -0.036 0.000 1.071 32 L CA 1.866 56.534 54.840 -0.286 0.000 0.751 32 L CB -0.842 40.919 42.059 -0.496 0.000 0.889 32 L HN 0.185 nan 8.230 nan 0.000 0.432 33 R N -1.383 119.097 120.500 -0.035 0.000 2.091 33 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 33 R C 2.503 178.807 176.300 0.006 0.000 1.136 33 R CA 1.525 57.624 56.100 -0.001 0.000 0.959 33 R CB -0.682 29.619 30.300 0.002 0.000 0.856 33 R HN 0.461 nan 8.270 nan 0.000 0.437 34 S N 0.252 115.935 115.700 -0.028 0.000 2.387 34 S HA -0.120 4.350 4.470 -0.000 0.000 0.226 34 S C 1.683 176.258 174.600 -0.041 0.000 1.026 34 S CA 0.623 58.676 58.200 -0.245 0.000 0.972 34 S CB -0.237 62.611 63.200 -0.586 0.000 0.814 34 S HN 0.334 nan 8.310 nan 0.000 0.477 35 F N 2.695 122.691 119.950 0.076 0.000 2.025 35 F HA -0.195 4.332 4.527 -0.001 0.000 0.297 35 F C 2.085 177.973 175.800 0.147 0.000 1.132 35 F CA 2.406 60.529 58.000 0.204 0.000 1.191 35 F CB -0.581 38.696 39.000 0.463 0.000 0.963 35 F HN 0.207 nan 8.300 nan 0.000 0.481 36 D N -0.480 120.003 120.400 0.139 0.000 2.172 36 D HA -0.178 4.461 4.640 -0.000 0.000 0.196 36 D C 2.221 178.515 176.300 -0.010 0.000 0.999 36 D CA 2.022 56.043 54.000 0.035 0.000 0.856 36 D CB -0.595 40.249 40.800 0.074 0.000 0.934 36 D HN 0.362 nan 8.370 nan 0.000 0.453 37 T N -0.061 114.473 114.554 -0.034 0.000 2.937 37 T HA -0.031 4.318 4.350 -0.000 0.000 0.260 37 T C 1.729 176.391 174.700 -0.063 0.000 1.051 37 T CA 0.247 62.327 62.100 -0.033 0.000 1.141 37 T CB -0.244 68.518 68.868 -0.178 0.000 0.879 37 T HN 0.027 nan 8.240 nan 0.000 0.459 38 F N 1.733 121.570 119.950 -0.189 0.000 2.134 38 F HA -0.003 4.524 4.527 -0.001 0.000 0.299 38 F C 2.452 178.269 175.800 0.027 0.000 1.097 38 F CA 0.969 58.847 58.000 -0.204 0.000 1.264 38 F CB -0.438 38.358 39.000 -0.339 0.000 1.001 38 F HN 0.219 nan 8.300 nan 0.000 0.479 39 E N 0.284 120.497 120.200 0.022 0.000 2.017 39 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 39 E C 2.033 178.675 176.600 0.070 0.000 0.997 39 E CA 1.134 57.501 56.400 -0.056 0.000 0.804 39 E CB 0.029 29.555 29.700 -0.291 0.000 0.757 39 E HN -0.104 nan 8.360 nan 0.000 0.448 40 K N 0.111 120.555 120.400 0.073 0.000 2.442 40 K HA -0.148 4.172 4.320 -0.000 0.000 0.199 40 K C 0.822 177.425 176.600 0.005 0.000 1.044 40 K CA 1.059 57.377 56.287 0.051 0.000 0.941 40 K CB -0.386 32.149 32.500 0.058 0.000 0.759 40 K HN 0.361 nan 8.250 nan 0.000 0.472 41 H N -1.335 117.836 119.070 0.168 0.000 2.505 41 H HA 0.243 4.799 4.556 -0.000 0.000 0.286 41 H C 0.740 176.216 175.328 0.248 0.000 1.072 41 H CA 0.451 56.656 56.048 0.262 0.000 1.141 41 H CB 0.506 30.503 29.762 0.391 0.000 1.550 41 H HN 0.279 nan 8.280 nan 0.000 0.547 42 G N 0.287 109.195 108.800 0.181 0.000 2.176 42 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.252 42 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.252 42 G C -0.308 174.542 174.900 -0.084 0.000 1.024 42 G CA -0.206 44.902 45.100 0.013 0.000 0.755 42 G HN 0.236 nan 8.290 nan 0.000 0.507 43 F N 0.750 120.737 119.950 0.061 0.000 2.410 43 F HA 0.442 4.969 4.527 0.000 0.000 0.349 43 F C 0.855 176.618 175.800 -0.063 0.000 1.117 43 F CA -0.957 57.053 58.000 0.017 0.000 1.104 43 F CB 1.308 40.352 39.000 0.073 0.000 1.122 43 F HN 0.190 nan 8.300 nan 0.000 0.483 44 E N 3.272 123.504 120.200 0.053 0.000 2.328 44 E HA 0.241 4.590 4.350 -0.000 0.000 0.265 44 E C -1.287 175.314 176.600 0.001 0.000 1.057 44 E CA -0.184 56.228 56.400 0.020 0.000 0.916 44 E CB 0.638 30.339 29.700 0.002 0.000 0.993 44 E HN 0.402 nan 8.360 nan 0.000 0.446 45 V N 5.737 125.625 119.914 -0.044 0.000 2.370 45 V HA 0.194 4.314 4.120 -0.000 0.000 0.283 45 V C -0.376 175.657 176.094 -0.103 0.000 1.023 45 V CA -0.807 61.409 62.300 -0.140 0.000 0.857 45 V CB 1.589 33.272 31.823 -0.234 0.000 0.985 45 V HN 0.698 nan 8.190 nan 0.000 0.443 46 D N 3.611 123.914 120.400 -0.162 0.000 2.181 46 D HA 0.557 5.196 4.640 -0.000 0.000 0.248 46 D C -0.443 175.608 176.300 -0.414 0.000 1.020 46 D CA -0.069 53.836 54.000 -0.157 0.000 0.891 46 D CB 1.738 42.571 40.800 0.055 0.000 1.187 46 D HN 0.229 nan 8.370 nan 0.000 0.443 47 F N 0.230 120.149 119.950 -0.051 0.000 2.408 47 F HA 0.631 5.158 4.527 -0.001 0.000 0.325 47 F C 0.449 176.190 175.800 -0.099 0.000 1.082 47 F CA -0.656 57.274 58.000 -0.118 0.000 1.032 47 F CB 1.228 40.114 39.000 -0.190 0.000 1.259 47 F HN -0.075 nan 8.300 nan 0.000 0.503 48 V N 0.243 120.230 119.914 0.121 0.000 3.077 48 V HA 0.567 4.687 4.120 -0.000 0.000 0.299 48 V C -0.958 175.192 176.094 0.094 0.000 1.276 48 V CA -0.932 61.413 62.300 0.075 0.000 0.993 48 V CB 2.104 33.943 31.823 0.025 0.000 1.076 48 V HN 0.908 nan 8.190 nan 0.000 0.434 49 S N 1.215 116.981 115.700 0.111 0.000 2.697 49 S HA 0.641 5.111 4.470 -0.000 0.000 0.289 49 S C 0.518 175.201 174.600 0.138 0.000 1.149 49 S CA -0.196 58.091 58.200 0.146 0.000 0.850 49 S CB 2.193 65.481 63.200 0.145 0.000 1.151 49 S HN 0.716 nan 8.310 nan 0.000 0.491 50 E N 0.881 121.177 120.200 0.160 0.000 2.085 50 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 50 E C 1.748 178.406 176.600 0.096 0.000 0.994 50 E CA 2.671 59.149 56.400 0.130 0.000 0.801 50 E CB -0.553 29.235 29.700 0.148 0.000 0.743 50 E HN 0.848 nan 8.360 nan 0.000 0.453 51 T N -5.188 109.421 114.554 0.092 0.000 2.990 51 T HA 0.376 4.726 4.350 -0.000 0.000 0.249 51 T C 1.572 176.305 174.700 0.055 0.000 1.039 51 T CA 0.516 62.655 62.100 0.064 0.000 1.036 51 T CB 0.616 69.515 68.868 0.052 0.000 0.994 51 T HN 0.312 nan 8.240 nan 0.000 0.489 52 G N 0.579 109.423 108.800 0.072 0.000 2.213 52 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.236 52 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.236 52 G C 0.417 175.358 174.900 0.069 0.000 0.991 52 G CA -0.162 44.981 45.100 0.071 0.000 0.629 52 G HN 1.016 nan 8.290 nan 0.000 0.517 53 G N -0.366 108.459 108.800 0.042 0.000 2.521 53 G HA2 1.010 4.970 3.960 -0.000 0.000 0.323 53 G HA3 1.010 4.970 3.960 -0.000 0.000 0.323 53 G C -0.495 174.442 174.900 0.062 0.000 1.211 53 G CA -0.350 44.728 45.100 -0.036 0.000 0.979 53 G HN 1.615 nan 8.290 nan 0.000 0.490 54 F N -2.728 117.076 119.950 -0.243 0.000 2.829 54 F HA 0.696 5.222 4.527 -0.001 0.000 0.319 54 F C -0.308 175.175 175.800 -0.527 0.000 1.153 54 F CA -0.734 57.075 58.000 -0.319 0.000 0.912 54 F CB 0.885 39.665 39.000 -0.367 0.000 1.292 54 F HN 1.017 nan 8.300 nan 0.000 0.447 55 G N -0.478 107.981 108.800 -0.569 0.000 2.766 55 G HA2 0.521 4.481 3.960 -0.000 0.000 0.288 55 G HA3 0.521 4.481 3.960 -0.000 0.000 0.288 55 G C -2.516 172.082 174.900 -0.504 0.000 1.408 55 G CA -1.108 43.289 45.100 -1.172 0.000 0.852 55 G HN 0.819 nan 8.290 nan 0.000 0.487 56 W N 0.532 121.688 121.300 -0.240 0.000 2.315 56 W HA 0.328 4.987 4.660 -0.001 0.000 0.316 56 W C 0.301 176.830 176.519 0.017 0.000 1.211 56 W CA -0.611 56.724 57.345 -0.017 0.000 1.201 56 W CB 1.226 30.634 29.460 -0.086 0.000 1.184 56 W HN 0.341 nan 8.180 nan 0.000 0.544 57 D N 3.105 123.709 120.400 0.340 0.000 2.412 57 D HA -0.073 4.567 4.640 -0.000 0.000 0.257 57 D C 0.835 177.162 176.300 0.045 0.000 1.217 57 D CA 0.628 54.763 54.000 0.224 0.000 0.897 57 D CB 0.966 41.918 40.800 0.254 0.000 1.132 57 D HN 0.550 nan 8.370 nan 0.000 0.493 58 E N 2.172 122.436 120.200 0.107 0.000 2.110 58 E HA -0.211 4.138 4.350 -0.000 0.000 0.193 58 E C 0.603 177.255 176.600 0.087 0.000 0.988 58 E CA 0.851 57.276 56.400 0.041 0.000 0.804 58 E CB 0.028 29.801 29.700 0.122 0.000 0.745 58 E HN 0.532 nan 8.360 nan 0.000 0.458 59 H N 0.018 119.072 119.070 -0.026 0.000 3.269 59 H HA 0.027 4.583 4.556 -0.000 0.000 0.285 59 H C -0.591 174.707 175.328 -0.050 0.000 1.108 59 H CA -0.062 55.917 56.048 -0.114 0.000 1.219 59 H CB -1.632 27.928 29.762 -0.337 0.000 1.295 59 H HN 0.173 nan 8.280 nan 0.000 0.673 82 N N 2.234 120.900 118.700 -0.057 0.000 2.089 82 N HA -0.293 4.447 4.740 -0.000 0.000 0.198 82 N C 1.634 177.114 175.510 -0.050 0.000 1.017 82 N CA 2.282 55.301 53.050 -0.052 0.000 0.880 82 N CB -0.548 37.991 38.487 0.087 0.000 1.042 82 N HN 0.522 nan 8.380 nan 0.000 0.446 83 K N 0.730 121.136 120.400 0.010 0.000 2.002 83 K HA -0.030 4.290 4.320 -0.000 0.000 0.209 83 K C 2.011 178.638 176.600 0.045 0.000 1.048 83 K CA 1.439 57.752 56.287 0.043 0.000 0.930 83 K CB -0.173 32.377 32.500 0.083 0.000 0.714 83 K HN 0.107 nan 8.250 nan 0.000 0.438 84 A N 1.592 124.443 122.820 0.053 0.000 1.972 84 A HA -0.120 4.199 4.320 -0.000 0.000 0.219 84 A C 2.171 179.874 177.584 0.198 0.000 1.169 84 A CA 1.211 53.331 52.037 0.140 0.000 0.635 84 A CB -0.556 18.547 19.000 0.171 0.000 0.810 84 A HN 0.380 nan 8.150 nan 0.000 0.446 85 L N -0.994 120.199 121.223 -0.049 0.000 2.005 85 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 85 L C 3.101 179.958 176.870 -0.021 0.000 1.072 85 L CA 1.248 55.948 54.840 -0.233 0.000 0.744 85 L CB -0.579 41.197 42.059 -0.470 0.000 0.895 85 L HN 0.458 nan 8.230 nan 0.000 0.433 86 A N -0.408 122.411 122.820 -0.002 0.000 2.019 86 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 86 A C 2.109 179.717 177.584 0.040 0.000 1.164 86 A CA 1.412 53.461 52.037 0.020 0.000 0.644 86 A CB -0.395 18.615 19.000 0.016 0.000 0.805 86 A HN 0.268 nan 8.150 nan 0.000 0.449 87 R N -0.505 120.031 120.500 0.060 0.000 2.480 87 R HA 0.340 4.680 4.340 -0.000 0.000 0.277 87 R C 0.202 176.559 176.300 0.095 0.000 1.008 87 R CA -0.383 55.761 56.100 0.072 0.000 1.090 87 R CB -0.804 29.542 30.300 0.076 0.000 1.234 87 R HN 0.586 nan 8.270 nan 0.000 0.549 88 I N 1.693 122.327 120.570 0.107 0.000 2.741 88 I HA -0.084 4.086 4.170 -0.000 0.000 0.288 88 I C -0.342 175.834 176.117 0.099 0.000 1.192 88 I CA 0.418 61.794 61.300 0.127 0.000 1.426 88 I CB 0.349 38.426 38.000 0.129 0.000 1.367 88 I HN 0.154 nan 8.210 nan 0.000 0.563 89 K N 5.585 126.044 120.400 0.097 0.000 2.144 89 K HA 0.269 4.589 4.320 -0.000 0.000 0.270 89 K C 0.087 176.734 176.600 0.078 0.000 1.005 89 K CA -0.540 55.796 56.287 0.082 0.000 0.932 89 K CB 0.868 33.420 32.500 0.086 0.000 1.021 89 K HN 0.682 nan 8.250 nan 0.000 0.462 90 T N -1.284 113.311 114.554 0.069 0.000 2.913 90 T HA 0.197 4.547 4.350 -0.000 0.000 0.297 90 T C 1.321 176.064 174.700 0.072 0.000 1.029 90 T CA -0.434 61.707 62.100 0.068 0.000 1.104 90 T CB 1.474 70.374 68.868 0.054 0.000 0.964 90 T HN 0.585 nan 8.240 nan 0.000 0.532 91 A N 2.516 125.383 122.820 0.077 0.000 1.978 91 A HA -0.155 4.164 4.320 -0.000 0.000 0.220 91 A C 2.253 179.877 177.584 0.066 0.000 1.170 91 A CA 1.904 53.989 52.037 0.079 0.000 0.636 91 A CB -1.340 17.710 19.000 0.083 0.000 0.810 91 A HN 0.985 nan 8.150 nan 0.000 0.448 92 N N -0.332 118.403 118.700 0.057 0.000 2.272 92 N HA -0.135 4.605 4.740 -0.000 0.000 0.185 92 N C 0.419 175.960 175.510 0.052 0.000 1.014 92 N CA 1.290 54.369 53.050 0.049 0.000 0.870 92 N CB -0.038 38.474 38.487 0.041 0.000 0.975 92 N HN 0.628 nan 8.380 nan 0.000 0.433 93 E N 0.271 120.508 120.200 0.060 0.000 2.989 93 E HA 0.186 4.536 4.350 -0.000 0.000 0.207 93 E C -1.194 175.456 176.600 0.083 0.000 0.989 93 E CA -0.143 56.294 56.400 0.063 0.000 1.186 93 E CB 1.205 30.938 29.700 0.055 0.000 1.141 93 E HN -0.033 nan 8.360 nan 0.000 0.454 94 V N 1.532 121.505 119.914 0.098 0.000 2.555 94 V HA 0.176 4.296 4.120 -0.000 0.000 0.302 94 V C -0.227 175.964 176.094 0.162 0.000 1.038 94 V CA -0.853 61.535 62.300 0.147 0.000 0.887 94 V CB 1.914 33.817 31.823 0.133 0.000 0.991 94 V HN 0.299 nan 8.190 nan 0.000 0.434 95 N N 3.508 122.332 118.700 0.207 0.000 2.469 95 N HA 0.307 5.047 4.740 -0.000 0.000 0.239 95 N C 1.078 176.753 175.510 0.275 0.000 1.053 95 N CA 0.244 53.395 53.050 0.169 0.000 0.937 95 N CB 1.420 39.957 38.487 0.083 0.000 1.163 95 N HN 0.819 nan 8.380 nan 0.000 0.509 96 A N 2.857 125.814 122.820 0.229 0.000 1.908 96 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 96 A C 2.153 179.893 177.584 0.261 0.000 1.181 96 A CA 1.490 53.696 52.037 0.281 0.000 0.627 96 A CB -0.568 18.520 19.000 0.146 0.000 0.818 96 A HN 0.694 nan 8.150 nan 0.000 0.445 97 S N 0.301 116.076 115.700 0.125 0.000 2.423 97 S HA -0.188 4.281 4.470 -0.000 0.000 0.238 97 S C 1.382 175.974 174.600 -0.014 0.000 1.028 97 S CA 1.469 59.702 58.200 0.055 0.000 1.000 97 S CB -0.509 62.704 63.200 0.022 0.000 0.797 97 S HN 0.602 nan 8.310 nan 0.000 0.487 98 D N -0.212 120.122 120.400 -0.110 0.000 2.309 98 D HA -0.017 4.623 4.640 -0.000 0.000 0.212 98 D C -0.201 175.755 176.300 -0.574 0.000 0.968 98 D CA 0.921 54.658 54.000 -0.438 0.000 0.882 98 D CB -0.031 40.315 40.800 -0.756 0.000 0.918 98 D HN 0.450 nan 8.370 nan 0.000 0.503 99 Y N -0.265 120.056 120.300 0.034 0.000 2.409 99 Y HA 0.298 4.848 4.550 0.000 0.000 0.339 99 Y C 1.389 177.323 175.900 0.058 0.000 1.033 99 Y CA -0.891 57.234 58.100 0.042 0.000 1.094 99 Y CB 1.608 40.103 38.460 0.058 0.000 1.210 99 Y HN -0.431 nan 8.280 nan 0.000 0.456 100 K N 1.256 121.784 120.400 0.214 0.000 2.323 100 K HA 0.245 4.565 4.320 -0.000 0.000 0.197 100 K C -0.546 176.168 176.600 0.190 0.000 1.043 100 K CA 0.493 56.885 56.287 0.176 0.000 0.997 100 K CB 0.591 33.204 32.500 0.189 0.000 0.807 100 K HN 0.373 nan 8.250 nan 0.000 0.497 101 V N 1.476 121.506 119.914 0.193 0.000 2.668 101 V HA 0.285 4.405 4.120 -0.000 0.000 0.304 101 V C -1.280 174.895 176.094 0.135 0.000 1.071 101 V CA -1.017 61.375 62.300 0.154 0.000 0.894 101 V CB 1.830 33.706 31.823 0.089 0.000 1.008 101 V HN 0.010 nan 8.190 nan 0.000 0.425 102 F N 5.461 125.450 119.950 0.065 0.000 2.404 102 F HA 0.661 5.187 4.527 -0.001 0.000 0.354 102 F C -0.767 175.118 175.800 0.142 0.000 1.122 102 F CA -0.694 57.326 58.000 0.034 0.000 1.080 102 F CB 0.962 39.969 39.000 0.012 0.000 1.131 102 F HN 0.479 nan 8.300 nan 0.000 0.471 103 F N 5.991 125.749 119.950 -0.321 0.000 2.382 103 F HA 0.651 5.179 4.527 0.000 0.000 0.361 103 F C -0.446 175.230 175.800 -0.207 0.000 1.109 103 F CA -0.742 57.213 58.000 -0.074 0.000 1.031 103 F CB 0.840 39.908 39.000 0.114 0.000 1.234 103 F HN 0.548 nan 8.300 nan 0.000 0.445 104 A N 4.879 127.596 122.820 -0.172 0.000 2.391 104 A HA 0.530 4.849 4.320 -0.000 0.000 0.316 104 A C 0.022 177.637 177.584 0.051 0.000 1.381 104 A CA -0.185 51.844 52.037 -0.014 0.000 0.998 104 A CB 0.080 19.100 19.000 0.032 0.000 1.147 104 A HN 0.659 nan 8.150 nan 0.000 0.545 105 S N 0.468 116.329 115.700 0.268 0.000 2.681 105 S HA 0.799 5.269 4.470 -0.000 0.000 0.270 105 S C 0.866 175.610 174.600 0.241 0.000 1.209 105 S CA 0.273 58.650 58.200 0.294 0.000 0.988 105 S CB 1.411 64.839 63.200 0.381 0.000 1.006 105 S HN 1.211 nan 8.310 nan 0.000 0.558 106 A N 0.141 123.050 122.820 0.150 0.000 3.659 106 A HA 0.963 5.282 4.320 -0.000 0.000 0.176 106 A C 0.223 177.833 177.584 0.043 0.000 0.815 106 A CA -0.015 52.030 52.037 0.014 0.000 1.012 106 A CB 0.029 19.050 19.000 0.035 0.000 1.677 106 A HN 1.894 nan 8.150 nan 0.000 0.746 107 G N -2.387 106.442 108.800 0.048 0.000 2.627 107 G HA2 0.187 4.146 3.960 -0.000 0.000 0.680 107 G HA3 0.187 4.146 3.960 -0.000 0.000 0.680 107 G C -0.254 174.605 174.900 -0.069 0.000 1.341 107 G CA 0.247 45.398 45.100 0.085 0.000 0.835 107 G HN 1.018 nan 8.290 nan 0.000 0.643 108 H N 0.859 119.844 119.070 -0.142 0.000 2.520 108 H HA -0.082 4.473 4.556 -0.001 0.000 0.295 108 H C 2.712 177.765 175.328 -0.457 0.000 1.096 108 H CA 2.797 58.535 56.048 -0.516 0.000 1.249 108 H CB 0.233 29.457 29.762 -0.897 0.000 1.365 108 H HN 0.807 nan 8.280 nan 0.000 0.556 109 G N 0.197 108.932 108.800 -0.108 0.000 2.475 109 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.220 109 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.220 109 G C 1.904 176.782 174.900 -0.038 0.000 1.125 109 G CA 0.774 45.904 45.100 0.050 0.000 0.755 109 G HN 0.544 nan 8.290 nan 0.000 0.565 110 A N 0.553 123.212 122.820 -0.268 0.000 2.019 110 A HA 0.096 4.416 4.320 -0.000 0.000 0.219 110 A C 2.351 179.782 177.584 -0.256 0.000 1.164 110 A CA 1.121 52.862 52.037 -0.494 0.000 0.644 110 A CB -0.324 18.254 19.000 -0.703 0.000 0.805 110 A HN 0.382 nan 8.150 nan 0.000 0.449 111 L N -2.022 119.021 121.223 -0.299 0.000 2.189 111 L HA -0.207 4.133 4.340 -0.000 0.000 0.214 111 L C 2.139 178.759 176.870 -0.417 0.000 1.097 111 L CA 1.209 55.820 54.840 -0.382 0.000 0.764 111 L CB -0.450 41.267 42.059 -0.570 0.000 0.900 111 L HN 0.434 nan 8.230 nan 0.000 0.436 112 F N -0.409 119.306 119.950 -0.391 0.000 2.374 112 F HA -0.068 4.460 4.527 0.002 0.000 0.291 112 F C 2.280 177.957 175.800 -0.205 0.000 1.084 112 F CA 0.745 58.491 58.000 -0.423 0.000 1.413 112 F CB -0.210 38.208 39.000 -0.971 0.000 1.099 112 F HN 0.213 nan 8.300 nan 0.000 0.534 113 D N -2.140 118.316 120.400 0.093 0.000 2.470 113 D HA -0.094 4.545 4.640 -0.000 0.000 0.238 113 D C 1.828 178.270 176.300 0.236 0.000 1.054 113 D CA 0.544 54.638 54.000 0.158 0.000 0.896 113 D CB -1.011 39.913 40.800 0.205 0.000 1.118 113 D HN 0.070 nan 8.370 nan 0.000 0.497 114 Y N 1.832 122.144 120.300 0.019 0.000 2.151 114 Y HA -0.025 4.524 4.550 -0.001 0.000 0.284 114 Y C -0.513 175.381 175.900 -0.010 0.000 1.166 114 Y CA 0.808 58.912 58.100 0.006 0.000 1.163 114 Y CB -1.816 36.633 38.460 -0.018 0.000 0.974 114 Y HN 0.165 nan 8.280 nan 0.000 0.511 115 P HA -0.105 nan 4.420 nan 0.000 0.221 115 P C 1.033 178.356 177.300 0.037 0.000 1.150 115 P CA 1.666 64.796 63.100 0.050 0.000 0.800 115 P CB 0.066 31.773 31.700 0.011 0.000 0.787 116 K N -0.710 119.721 120.400 0.052 0.000 2.417 116 K HA 0.268 4.587 4.320 -0.000 0.000 0.196 116 K C 0.820 177.452 176.600 0.054 0.000 1.023 116 K CA -0.139 56.175 56.287 0.044 0.000 1.122 116 K CB -0.398 32.130 32.500 0.047 0.000 0.850 116 K HN -0.006 nan 8.250 nan 0.000 0.521 117 A N 1.891 124.750 122.820 0.065 0.000 3.063 117 A HA 0.133 4.453 4.320 -0.000 0.000 0.263 117 A C 1.113 178.705 177.584 0.014 0.000 1.736 117 A CA -0.143 51.932 52.037 0.063 0.000 1.408 117 A CB -0.187 18.867 19.000 0.089 0.000 1.108 117 A HN -0.044 nan 8.150 nan 0.000 0.621 118 K N 0.744 121.154 120.400 0.017 0.000 2.097 118 K HA -0.101 4.218 4.320 -0.000 0.000 0.206 118 K C 1.721 178.316 176.600 -0.008 0.000 1.049 118 K CA 1.640 57.926 56.287 -0.001 0.000 0.933 118 K CB -0.026 32.478 32.500 0.007 0.000 0.717 118 K HN 0.649 nan 8.250 nan 0.000 0.442 119 N N 0.314 119.021 118.700 0.010 0.000 2.106 119 N HA -0.108 4.632 4.740 -0.000 0.000 0.188 119 N C 1.735 177.244 175.510 -0.001 0.000 1.029 119 N CA 1.007 54.064 53.050 0.012 0.000 0.848 119 N CB -0.173 38.334 38.487 0.034 0.000 1.007 119 N HN 0.124 nan 8.380 nan 0.000 0.423 120 L N 1.492 122.720 121.223 0.008 0.000 2.079 120 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 120 L C 2.455 179.215 176.870 -0.183 0.000 1.081 120 L CA 1.313 56.149 54.840 -0.007 0.000 0.752 120 L CB -0.378 41.703 42.059 0.036 0.000 0.896 120 L HN 0.238 nan 8.230 nan 0.000 0.433 121 Q N -0.402 119.303 119.800 -0.157 0.000 2.079 121 Q HA -0.208 4.132 4.340 -0.000 0.000 0.200 121 Q C 1.834 177.729 176.000 -0.176 0.000 0.974 121 Q CA 1.524 57.212 55.803 -0.191 0.000 0.840 121 Q CB -0.067 28.606 28.738 -0.109 0.000 0.898 121 Q HN 0.484 nan 8.270 nan 0.000 0.430 122 D N 0.566 120.903 120.400 -0.106 0.000 2.123 122 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 122 D C 1.853 178.097 176.300 -0.093 0.000 0.992 122 D CA 0.962 54.916 54.000 -0.076 0.000 0.833 122 D CB -0.146 40.634 40.800 -0.033 0.000 0.954 122 D HN 0.186 nan 8.370 nan 0.000 0.455 123 I N 1.485 121.985 120.570 -0.116 0.000 2.076 123 I HA -0.240 3.930 4.170 -0.000 0.000 0.237 123 I C 2.622 178.597 176.117 -0.238 0.000 1.059 123 I CA 1.049 62.285 61.300 -0.106 0.000 1.317 123 I CB -1.597 36.395 38.000 -0.013 0.000 1.037 123 I HN -0.082 nan 8.210 nan 0.000 0.398 124 A N 0.235 122.671 122.820 -0.641 0.000 1.948 124 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 124 A C 2.646 180.069 177.584 -0.269 0.000 1.177 124 A CA 2.508 54.086 52.037 -0.765 0.000 0.636 124 A CB -0.997 17.289 19.000 -1.191 0.000 0.815 124 A HN 0.473 nan 8.150 nan 0.000 0.449 125 S N -0.625 114.951 115.700 -0.206 0.000 2.368 125 S HA -0.185 4.284 4.470 -0.000 0.000 0.225 125 S C 2.020 176.632 174.600 0.020 0.000 1.030 125 S CA 1.831 59.990 58.200 -0.067 0.000 0.999 125 S CB -0.286 62.874 63.200 -0.067 0.000 0.844 125 S HN 0.645 nan 8.310 nan 0.000 0.459 126 K N 0.274 120.672 120.400 -0.004 0.000 2.103 126 K HA 0.084 4.403 4.320 -0.000 0.000 0.204 126 K C 2.012 178.648 176.600 0.061 0.000 1.052 126 K CA 1.280 57.584 56.287 0.029 0.000 0.945 126 K CB -0.250 32.267 32.500 0.028 0.000 0.722 126 K HN 0.420 nan 8.250 nan 0.000 0.443 127 I N 0.013 120.631 120.570 0.080 0.000 2.252 127 I HA -0.286 3.883 4.170 -0.000 0.000 0.245 127 I C 2.291 178.488 176.117 0.135 0.000 1.102 127 I CA 1.259 62.637 61.300 0.131 0.000 1.385 127 I CB -0.186 37.925 38.000 0.185 0.000 1.064 127 I HN 0.143 nan 8.210 nan 0.000 0.414 128 Y N 1.315 121.605 120.300 -0.016 0.000 2.220 128 Y HA -0.200 4.350 4.550 0.000 0.000 0.291 128 Y C 2.568 178.452 175.900 -0.028 0.000 1.129 128 Y CA 1.397 59.480 58.100 -0.029 0.000 1.161 128 Y CB -0.066 38.353 38.460 -0.069 0.000 0.997 128 Y HN 0.103 nan 8.280 nan 0.000 0.522 129 A N 0.133 122.960 122.820 0.012 0.000 2.070 129 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 129 A C 1.549 179.088 177.584 -0.075 0.000 1.159 129 A CA 1.716 53.715 52.037 -0.063 0.000 0.656 129 A CB -0.755 18.245 19.000 -0.001 0.000 0.800 129 A HN 0.594 nan 8.150 nan 0.000 0.453 130 N N -0.463 118.213 118.700 -0.039 0.000 2.501 130 N HA 0.259 4.998 4.740 -0.000 0.000 0.195 130 N C 0.969 176.444 175.510 -0.059 0.000 1.213 130 N CA 0.986 54.018 53.050 -0.031 0.000 0.864 130 N CB 0.021 38.516 38.487 0.013 0.000 0.999 130 N HN 0.566 nan 8.380 nan 0.000 0.454 131 G N -0.905 107.817 108.800 -0.130 0.000 2.198 131 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.260 131 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.260 131 G C 0.489 175.345 174.900 -0.075 0.000 1.025 131 G CA 0.173 45.187 45.100 -0.143 0.000 0.769 131 G HN 0.559 nan 8.290 nan 0.000 0.507 132 G N -1.733 107.055 108.800 -0.020 0.000 2.557 132 G HA2 0.660 4.620 3.960 -0.000 0.000 0.292 132 G HA3 0.660 4.620 3.960 -0.000 0.000 0.292 132 G C -0.112 174.868 174.900 0.135 0.000 1.237 132 G CA -0.064 45.080 45.100 0.073 0.000 0.978 132 G HN 0.892 nan 8.290 nan 0.000 0.498 133 V N 0.828 120.844 119.914 0.172 0.000 2.483 133 V HA 0.330 4.450 4.120 -0.000 0.000 0.295 133 V C -0.239 176.005 176.094 0.250 0.000 1.035 133 V CA -0.668 61.755 62.300 0.204 0.000 0.896 133 V CB 1.325 33.232 31.823 0.141 0.000 0.986 133 V HN 0.637 nan 8.190 nan 0.000 0.447 134 I N 2.612 123.314 120.570 0.219 0.000 2.331 134 I HA 0.897 5.066 4.170 -0.000 0.000 0.292 134 I C 0.138 176.351 176.117 0.160 0.000 0.998 134 I CA -1.753 59.652 61.300 0.175 0.000 1.267 134 I CB 0.405 38.387 38.000 -0.030 0.000 1.386 134 I HN 0.592 nan 8.210 nan 0.000 0.476 135 A N 4.463 127.396 122.820 0.189 0.000 2.413 135 A HA 1.051 5.371 4.320 -0.000 0.000 0.307 135 A C -0.708 176.793 177.584 -0.138 0.000 1.087 135 A CA -0.280 51.770 52.037 0.021 0.000 0.750 135 A CB 1.648 20.642 19.000 -0.009 0.000 1.296 135 A HN 1.572 nan 8.150 nan 0.000 0.423 136 A N 0.881 123.564 122.820 -0.229 0.000 2.517 136 A HA 0.719 5.039 4.320 -0.000 0.000 0.297 136 A C -0.797 176.629 177.584 -0.264 0.000 1.050 136 A CA -0.280 51.589 52.037 -0.279 0.000 0.694 136 A CB 0.717 19.566 19.000 -0.252 0.000 1.277 136 A HN 1.799 nan 8.150 nan 0.000 0.400 137 I N -0.947 119.479 120.570 -0.240 0.000 2.828 137 I HA 0.819 4.988 4.170 -0.000 0.000 0.302 137 I C 0.620 176.733 176.117 -0.006 0.000 1.101 137 I CA -0.780 60.479 61.300 -0.069 0.000 1.031 137 I CB 1.271 39.270 38.000 -0.002 0.000 1.231 137 I HN 1.453 nan 8.210 nan 0.000 0.427 138 C N 2.611 121.924 119.300 0.021 0.000 0.171 138 C HA -0.302 4.158 4.460 -0.000 0.000 0.017 138 C C 1.821 176.725 174.990 -0.143 0.000 0.172 138 C CA 1.631 60.611 59.018 -0.064 0.000 0.499 138 C CB -1.889 25.810 27.740 -0.069 0.000 3.212 138 C HN 1.091 nan 8.230 nan 0.000 1.118 139 H N 0.801 119.847 119.070 -0.040 0.000 2.547 139 H HA 0.239 4.794 4.556 -0.001 0.000 0.266 139 H C 1.753 177.072 175.328 -0.014 0.000 0.988 139 H CA 1.024 57.044 56.048 -0.046 0.000 1.147 139 H CB -0.301 29.376 29.762 -0.142 0.000 1.365 139 H HN 0.741 nan 8.280 nan 0.000 0.589 140 G N 1.815 110.662 108.800 0.078 0.000 2.442 140 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.219 140 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.219 140 G C -0.679 174.107 174.900 -0.190 0.000 1.141 140 G CA 0.209 45.390 45.100 0.135 0.000 0.763 140 G HN 0.340 nan 8.290 nan 0.000 0.554 141 P HA 0.023 nan 4.420 nan 0.000 0.236 141 P C 1.778 178.735 177.300 -0.571 0.000 1.172 141 P CA 0.302 62.841 63.100 -0.936 0.000 0.759 141 P CB -0.041 31.472 31.700 -0.312 0.000 0.843 142 L N -1.256 119.860 121.223 -0.179 0.000 2.191 142 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 142 L C 2.224 179.068 176.870 -0.043 0.000 1.103 142 L CA 1.049 55.874 54.840 -0.026 0.000 0.769 142 L CB -0.765 41.347 42.059 0.088 0.000 0.908 142 L HN 0.079 nan 8.230 nan 0.000 0.438 143 L N -0.724 120.398 121.223 -0.169 0.000 2.261 143 L HA -0.229 4.110 4.340 -0.000 0.000 0.216 143 L C 1.971 178.805 176.870 -0.059 0.000 1.114 143 L CA 1.036 55.730 54.840 -0.243 0.000 0.777 143 L CB -0.206 41.557 42.059 -0.493 0.000 0.910 143 L HN 0.217 nan 8.230 nan 0.000 0.440 144 F N -0.818 119.092 119.950 -0.067 0.000 2.802 144 F HA 0.021 4.548 4.527 -0.001 0.000 0.300 144 F C 0.922 176.685 175.800 -0.062 0.000 1.168 144 F CA -0.527 57.422 58.000 -0.085 0.000 1.433 144 F CB -0.902 38.057 39.000 -0.069 0.000 1.115 144 F HN -0.006 nan 8.300 nan 0.000 0.582 145 D N -0.003 120.461 120.400 0.108 0.000 2.336 145 D HA 0.374 5.014 4.640 -0.000 0.000 0.249 145 D C 1.279 177.599 176.300 0.033 0.000 1.213 145 D CA 0.776 54.812 54.000 0.060 0.000 0.870 145 D CB 0.458 41.277 40.800 0.032 0.000 1.076 145 D HN 0.369 nan 8.370 nan 0.000 0.483 146 G N 3.328 112.142 108.800 0.024 0.000 2.179 146 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 146 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 146 G C 0.381 175.277 174.900 -0.007 0.000 0.977 146 G CA 0.272 45.375 45.100 0.005 0.000 0.641 146 G HN 0.584 nan 8.290 nan 0.000 0.533 147 L N 1.758 122.981 121.223 -0.001 0.000 2.562 147 L HA 0.575 4.915 4.340 -0.000 0.000 0.271 147 L C 0.488 177.322 176.870 -0.059 0.000 1.167 147 L CA -0.027 54.793 54.840 -0.034 0.000 0.917 147 L CB 0.141 42.188 42.059 -0.019 0.000 1.187 147 L HN 0.205 nan 8.230 nan 0.000 0.482 148 I N 4.532 125.070 120.570 -0.054 0.000 2.392 148 I HA 0.193 4.363 4.170 -0.000 0.000 0.295 148 I C -0.164 175.929 176.117 -0.041 0.000 0.985 148 I CA -0.607 60.667 61.300 -0.042 0.000 1.221 148 I CB 1.404 39.389 38.000 -0.025 0.000 1.366 148 I HN 0.568 nan 8.210 nan 0.000 0.467 149 D N 6.798 127.184 120.400 -0.022 0.000 2.374 149 D HA 0.115 4.754 4.640 -0.000 0.000 0.240 149 D C 1.155 177.474 176.300 0.032 0.000 1.229 149 D CA -0.303 53.717 54.000 0.034 0.000 0.895 149 D CB 0.661 41.506 40.800 0.075 0.000 1.046 149 D HN 0.496 nan 8.370 nan 0.000 0.498 150 I N 0.938 121.525 120.570 0.029 0.000 2.567 150 I HA -0.152 4.018 4.170 -0.000 0.000 0.257 150 I C 1.713 177.835 176.117 0.009 0.000 1.184 150 I CA 0.678 61.985 61.300 0.012 0.000 1.451 150 I CB -0.076 37.928 38.000 0.007 0.000 1.089 150 I HN 0.123 nan 8.210 nan 0.000 0.441 151 K N 0.919 121.326 120.400 0.013 0.000 2.217 151 K HA -0.063 4.257 4.320 -0.000 0.000 0.202 151 K C 2.010 178.609 176.600 -0.002 0.000 1.051 151 K CA 1.855 58.140 56.287 -0.004 0.000 0.952 151 K CB 0.011 32.498 32.500 -0.023 0.000 0.736 151 K HN 0.658 nan 8.250 nan 0.000 0.453 152 T N -4.618 109.940 114.554 0.007 0.000 2.959 152 T HA 0.009 4.359 4.350 -0.000 0.000 0.254 152 T C 0.951 175.652 174.700 0.001 0.000 1.003 152 T CA 0.656 62.758 62.100 0.004 0.000 0.950 152 T CB 0.480 69.353 68.868 0.008 0.000 1.090 152 T HN 0.082 nan 8.240 nan 0.000 0.503 153 T N 1.134 115.689 114.554 0.002 0.000 7.578 153 T HA -0.166 4.184 4.350 -0.000 0.000 0.299 153 T C 0.126 174.823 174.700 -0.005 0.000 2.097 153 T CA 0.957 63.056 62.100 -0.002 0.000 3.248 153 T CB -0.987 67.879 68.868 -0.003 0.000 2.014 153 T HN 0.479 nan 8.240 nan 0.000 1.198 154 R N 1.164 121.661 120.500 -0.005 0.000 2.532 154 R HA 0.514 4.854 4.340 -0.000 0.000 0.272 154 R C -2.615 173.673 176.300 -0.021 0.000 1.032 154 R CA -2.475 53.619 56.100 -0.010 0.000 1.089 154 R CB -0.204 30.091 30.300 -0.008 0.000 1.098 154 R HN 0.234 nan 8.270 nan 0.000 0.526 155 P HA -0.016 nan 4.420 nan 0.000 0.264 155 P C 0.834 178.090 177.300 -0.072 0.000 1.183 155 P CA 0.181 63.256 63.100 -0.042 0.000 0.763 155 P CB 0.449 32.131 31.700 -0.030 0.000 0.807 156 L N 4.341 125.491 121.223 -0.122 0.000 2.131 156 L HA -0.119 4.220 4.340 -0.000 0.000 0.210 156 L C 1.737 178.459 176.870 -0.246 0.000 1.092 156 L CA 1.434 56.158 54.840 -0.193 0.000 0.759 156 L CB -0.303 41.551 42.059 -0.341 0.000 0.903 156 L HN 0.401 nan 8.230 nan 0.000 0.435 157 I N -3.161 117.258 120.570 -0.251 0.000 3.578 157 I HA 0.035 4.205 4.170 -0.000 0.000 0.295 157 I C 0.973 177.023 176.117 -0.110 0.000 1.280 157 I CA -0.151 61.002 61.300 -0.245 0.000 1.347 157 I CB -0.440 37.382 38.000 -0.297 0.000 1.051 157 I HN 0.124 nan 8.210 nan 0.000 0.460 158 E N 2.453 122.608 120.200 -0.075 0.000 2.480 158 E HA 0.116 4.466 4.350 -0.000 0.000 0.258 158 E C 1.325 177.907 176.600 -0.030 0.000 0.984 158 E CA 0.986 57.364 56.400 -0.037 0.000 0.930 158 E CB 0.186 29.870 29.700 -0.026 0.000 0.936 158 E HN 0.596 nan 8.360 nan 0.000 0.466 159 G N 3.842 112.631 108.800 -0.018 0.000 2.189 159 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.267 159 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.267 159 G C 0.021 174.910 174.900 -0.018 0.000 0.975 159 G CA 0.470 45.562 45.100 -0.013 0.000 0.644 159 G HN 0.452 nan 8.290 nan 0.000 0.537 160 K N 0.228 120.610 120.400 -0.030 0.000 2.123 160 K HA 0.805 5.125 4.320 -0.000 0.000 0.248 160 K C 0.325 176.912 176.600 -0.021 0.000 0.969 160 K CA 0.039 56.303 56.287 -0.038 0.000 0.882 160 K CB 1.756 34.207 32.500 -0.082 0.000 1.080 160 K HN 0.605 nan 8.250 nan 0.000 0.441 161 A N 2.223 125.029 122.820 -0.023 0.000 2.301 161 A HA 0.725 5.045 4.320 -0.000 0.000 0.312 161 A C -0.011 177.566 177.584 -0.013 0.000 1.182 161 A CA -0.659 51.368 52.037 -0.016 0.000 0.826 161 A CB -0.040 18.942 19.000 -0.031 0.000 1.134 161 A HN 0.734 nan 8.150 nan 0.000 0.501 162 I N -1.305 119.276 120.570 0.019 0.000 2.994 162 I HA 0.827 4.997 4.170 -0.000 0.000 0.306 162 I C -0.292 175.836 176.117 0.018 0.000 1.195 162 I CA -0.591 60.747 61.300 0.062 0.000 1.001 162 I CB 2.081 40.197 38.000 0.194 0.000 1.244 162 I HN 0.526 nan 8.210 nan 0.000 0.437 163 T N 1.081 115.658 114.554 0.039 0.000 2.718 163 T HA 0.971 5.321 4.350 -0.000 0.000 0.267 163 T C -0.360 174.504 174.700 0.274 0.000 0.957 163 T CA -0.192 61.920 62.100 0.021 0.000 1.025 163 T CB 1.608 70.469 68.868 -0.012 0.000 1.355 163 T HN 1.451 nan 8.240 nan 0.000 0.572 164 G N 0.004 109.019 108.800 0.359 0.000 2.337 164 G HA2 0.312 4.272 3.960 -0.000 0.000 0.298 164 G HA3 0.312 4.272 3.960 -0.000 0.000 0.298 164 G C -1.744 173.318 174.900 0.270 0.000 1.335 164 G CA -0.924 44.341 45.100 0.275 0.000 0.875 164 G HN 0.720 nan 8.290 nan 0.000 0.579 165 F N 3.349 123.243 119.950 -0.093 0.000 2.506 165 F HA 0.487 5.014 4.527 0.000 0.000 0.371 165 F C -1.278 174.441 175.800 -0.136 0.000 1.078 165 F CA -1.176 56.701 58.000 -0.204 0.000 1.195 165 F CB 1.182 39.869 39.000 -0.521 0.000 1.099 165 F HN 0.283 nan 8.300 nan 0.000 0.548 166 P HA -0.005 nan 4.420 nan 0.000 0.276 166 P C 0.543 177.598 177.300 -0.409 0.000 1.252 166 P CA -0.367 62.517 63.100 -0.361 0.000 0.802 166 P CB 1.405 32.972 31.700 -0.222 0.000 1.035 167 L N 1.916 123.004 121.223 -0.225 0.000 2.042 167 L HA -0.229 4.110 4.340 -0.000 0.000 0.210 167 L C 2.360 179.158 176.870 -0.120 0.000 1.076 167 L CA 2.017 56.788 54.840 -0.116 0.000 0.749 167 L CB -1.428 40.582 42.059 -0.081 0.000 0.893 167 L HN 0.404 nan 8.230 nan 0.000 0.432 168 E N -0.737 119.371 120.200 -0.153 0.000 2.136 168 E HA -0.262 4.088 4.350 -0.000 0.000 0.202 168 E C 2.090 178.589 176.600 -0.168 0.000 1.019 168 E CA 1.261 57.582 56.400 -0.131 0.000 0.819 168 E CB -0.951 28.667 29.700 -0.138 0.000 0.739 168 E HN 0.668 nan 8.360 nan 0.000 0.458 169 G N 1.282 109.813 108.800 -0.447 0.000 2.408 169 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.217 169 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.217 169 G C 1.438 176.384 174.900 0.075 0.000 1.150 169 G CA 0.463 45.224 45.100 -0.564 0.000 0.776 169 G HN 0.117 nan 8.290 nan 0.000 0.542 170 E N 0.259 120.535 120.200 0.127 0.000 2.208 170 E HA -0.028 4.322 4.350 -0.000 0.000 0.193 170 E C 2.450 179.203 176.600 0.255 0.000 0.988 170 E CA 0.394 57.023 56.400 0.381 0.000 0.828 170 E CB -0.013 29.902 29.700 0.359 0.000 0.763 170 E HN 0.469 nan 8.360 nan 0.000 0.478 171 I N 1.512 122.170 120.570 0.146 0.000 2.286 171 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 171 I C 2.488 178.701 176.117 0.160 0.000 1.104 171 I CA 1.073 62.444 61.300 0.119 0.000 1.397 171 I CB -0.368 37.671 38.000 0.066 0.000 1.072 171 I HN -0.028 nan 8.210 nan 0.000 0.417 172 A N 0.448 123.392 122.820 0.206 0.000 1.902 172 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 172 A C 2.240 180.011 177.584 0.312 0.000 1.181 172 A CA 1.518 53.724 52.037 0.282 0.000 0.623 172 A CB -0.934 18.327 19.000 0.435 0.000 0.818 172 A HN 0.413 nan 8.150 nan 0.000 0.443 173 L N -1.294 120.164 121.223 0.391 0.000 2.395 173 L HA 0.143 4.483 4.340 -0.000 0.000 0.218 173 L C 1.632 178.638 176.870 0.227 0.000 1.130 173 L CA 0.606 55.661 54.840 0.358 0.000 0.826 173 L CB -0.380 41.982 42.059 0.505 0.000 0.941 173 L HN 0.587 nan 8.230 nan 0.000 0.451 174 G N 0.420 109.336 108.800 0.194 0.000 2.212 174 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.255 174 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.255 174 G C 0.520 175.484 174.900 0.107 0.000 1.062 174 G CA 0.309 45.485 45.100 0.126 0.000 0.815 174 G HN 0.365 nan 8.290 nan 0.000 0.497 175 V N -2.470 117.530 119.914 0.144 0.000 3.346 175 V HA 0.310 4.429 4.120 -0.000 0.000 0.309 175 V C 1.621 177.761 176.094 0.078 0.000 1.457 175 V CA 1.144 63.486 62.300 0.070 0.000 1.069 175 V CB 0.431 32.321 31.823 0.112 0.000 0.944 175 V HN 0.346 nan 8.190 nan 0.000 0.449 176 D N 1.690 122.154 120.400 0.106 0.000 2.224 176 D HA -0.248 4.391 4.640 -0.000 0.000 0.205 176 D C 1.578 177.900 176.300 0.036 0.000 0.965 176 D CA 1.467 55.521 54.000 0.091 0.000 0.852 176 D CB -0.325 40.528 40.800 0.087 0.000 0.947 176 D HN 0.668 nan 8.370 nan 0.000 0.494 177 D N 1.807 122.216 120.400 0.014 0.000 2.123 177 D HA -0.212 4.428 4.640 -0.000 0.000 0.196 177 D C 2.145 178.421 176.300 -0.040 0.000 0.992 177 D CA 0.687 54.679 54.000 -0.012 0.000 0.833 177 D CB -0.413 40.377 40.800 -0.017 0.000 0.954 177 D HN 0.224 nan 8.370 nan 0.000 0.455 178 I N 1.292 121.811 120.570 -0.085 0.000 2.264 178 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 178 I C 2.751 178.832 176.117 -0.060 0.000 1.111 178 I CA 0.689 61.896 61.300 -0.155 0.000 1.382 178 I CB -0.496 37.224 38.000 -0.467 0.000 1.060 178 I HN 0.058 nan 8.210 nan 0.000 0.418 179 L N 0.500 121.725 121.223 0.003 0.000 2.017 179 L HA -0.205 4.134 4.340 -0.000 0.000 0.208 179 L C 2.765 179.618 176.870 -0.029 0.000 1.073 179 L CA 1.765 56.611 54.840 0.010 0.000 0.745 179 L CB -0.726 41.361 42.059 0.047 0.000 0.894 179 L HN 0.392 nan 8.230 nan 0.000 0.432 180 R N -1.012 119.475 120.500 -0.021 0.000 2.200 180 R HA 0.020 4.360 4.340 -0.000 0.000 0.208 180 R C 2.079 178.360 176.300 -0.031 0.000 1.033 180 R CA 1.046 57.131 56.100 -0.025 0.000 1.000 180 R CB -0.389 29.902 30.300 -0.015 0.000 0.906 180 R HN 0.108 nan 8.270 nan 0.000 0.462 181 S N 1.238 116.917 115.700 -0.034 0.000 2.357 181 S HA -0.032 4.438 4.470 -0.000 0.000 0.221 181 S C 1.723 176.302 174.600 -0.035 0.000 1.031 181 S CA 1.073 59.254 58.200 -0.032 0.000 0.982 181 S CB -0.086 63.092 63.200 -0.037 0.000 0.853 181 S HN 0.197 nan 8.310 nan 0.000 0.458 182 R N 1.182 121.653 120.500 -0.049 0.000 2.317 182 R HA 0.221 4.561 4.340 -0.000 0.000 0.208 182 R C -0.336 175.899 176.300 -0.109 0.000 0.914 182 R CA 0.062 56.124 56.100 -0.063 0.000 1.060 182 R CB -0.369 29.894 30.300 -0.062 0.000 1.015 182 R HN 0.234 nan 8.270 nan 0.000 0.498 183 K N 0.361 120.708 120.400 -0.089 0.000 3.148 183 K HA -0.206 4.114 4.320 -0.000 0.000 0.267 183 K C -0.775 175.742 176.600 -0.140 0.000 0.996 183 K CA 0.509 56.741 56.287 -0.091 0.000 0.737 183 K CB -1.941 30.517 32.500 -0.070 0.000 1.308 183 K HN 0.180 nan 8.250 nan 0.000 0.470 184 L N -0.754 120.370 121.223 -0.165 0.000 2.387 184 L HA 0.502 4.842 4.340 -0.000 0.000 0.266 184 L C 1.028 177.822 176.870 -0.126 0.000 1.059 184 L CA -0.796 53.913 54.840 -0.217 0.000 0.801 184 L CB 1.496 43.367 42.059 -0.314 0.000 1.223 184 L HN 0.158 nan 8.230 nan 0.000 0.456 185 T N -0.808 113.673 114.554 -0.121 0.000 2.919 185 T HA 0.643 4.993 4.350 -0.000 0.000 0.282 185 T C -0.431 174.245 174.700 -0.040 0.000 1.020 185 T CA -0.310 61.747 62.100 -0.072 0.000 0.994 185 T CB 1.598 70.427 68.868 -0.065 0.000 1.180 185 T HN 0.828 nan 8.240 nan 0.000 0.566 186 T N -0.846 113.686 114.554 -0.037 0.000 2.930 186 T HA 0.515 4.865 4.350 -0.000 0.000 0.290 186 T C 1.298 175.955 174.700 -0.071 0.000 1.052 186 T CA -0.676 61.406 62.100 -0.030 0.000 1.017 186 T CB 1.044 69.864 68.868 -0.080 0.000 1.137 186 T HN 0.241 nan 8.240 nan 0.000 0.511 187 V N 1.772 121.626 119.914 -0.100 0.000 2.343 187 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 187 V C 2.950 178.885 176.094 -0.263 0.000 1.051 187 V CA 2.229 64.450 62.300 -0.132 0.000 1.036 187 V CB -0.934 30.833 31.823 -0.094 0.000 0.654 187 V HN 0.992 nan 8.190 nan 0.000 0.451 188 E N 1.273 121.128 120.200 -0.575 0.000 2.058 188 E HA -0.333 4.017 4.350 -0.000 0.000 0.194 188 E C 2.225 178.725 176.600 -0.168 0.000 0.997 188 E CA 1.876 57.962 56.400 -0.523 0.000 0.801 188 E CB -0.549 28.783 29.700 -0.613 0.000 0.746 188 E HN 0.516 nan 8.360 nan 0.000 0.450 189 R N 1.468 121.890 120.500 -0.129 0.000 2.081 189 R HA -0.091 4.248 4.340 -0.000 0.000 0.235 189 R C 2.442 178.726 176.300 -0.028 0.000 1.131 189 R CA 1.404 57.468 56.100 -0.060 0.000 0.960 189 R CB -0.684 29.584 30.300 -0.054 0.000 0.856 189 R HN 0.105 nan 8.270 nan 0.000 0.436 190 V N 0.911 120.811 119.914 -0.023 0.000 2.343 190 V HA -0.234 3.885 4.120 -0.000 0.000 0.247 190 V C 2.381 178.506 176.094 0.051 0.000 1.051 190 V CA 1.914 64.226 62.300 0.020 0.000 1.036 190 V CB -0.985 30.859 31.823 0.034 0.000 0.654 190 V HN 0.578 nan 8.190 nan 0.000 0.451 191 A N 0.670 123.527 122.820 0.061 0.000 1.859 191 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 191 A C 2.084 179.705 177.584 0.062 0.000 1.198 191 A CA 2.336 54.432 52.037 0.100 0.000 0.629 191 A CB -0.815 18.287 19.000 0.171 0.000 0.830 191 A HN 0.597 nan 8.150 nan 0.000 0.446 192 N N -0.241 118.483 118.700 0.040 0.000 2.104 192 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 192 N C 1.672 177.194 175.510 0.020 0.000 1.024 192 N CA 1.658 54.725 53.050 0.029 0.000 0.853 192 N CB -0.427 38.069 38.487 0.017 0.000 1.008 192 N HN 0.675 nan 8.380 nan 0.000 0.424 193 K N 0.693 121.102 120.400 0.015 0.000 2.209 193 K HA 0.005 4.325 4.320 -0.000 0.000 0.204 193 K C 0.376 176.984 176.600 0.013 0.000 1.048 193 K CA 0.946 57.239 56.287 0.010 0.000 0.940 193 K CB 0.123 32.626 32.500 0.006 0.000 0.729 193 K HN 0.171 nan 8.250 nan 0.000 0.451 194 N N -0.301 118.412 118.700 0.021 0.000 2.275 194 N HA 0.060 4.800 4.740 -0.000 0.000 0.236 194 N C -0.024 175.490 175.510 0.007 0.000 1.154 194 N CA 0.669 53.728 53.050 0.014 0.000 0.866 194 N CB 1.435 39.937 38.487 0.025 0.000 1.093 194 N HN 0.365 nan 8.380 nan 0.000 0.515 195 G N 0.777 109.584 108.800 0.011 0.000 2.160 195 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.251 195 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.251 195 G C 0.122 175.028 174.900 0.010 0.000 1.008 195 G CA 0.423 45.528 45.100 0.008 0.000 0.724 195 G HN 0.569 nan 8.290 nan 0.000 0.514 196 A N -0.937 121.897 122.820 0.025 0.000 2.299 196 A HA 0.895 5.215 4.320 -0.000 0.000 0.332 196 A C 0.103 177.721 177.584 0.057 0.000 1.131 196 A CA -0.272 51.784 52.037 0.032 0.000 0.844 196 A CB 1.215 20.239 19.000 0.041 0.000 1.251 196 A HN 0.637 nan 8.150 nan 0.000 0.486 197 K N 0.456 120.888 120.400 0.054 0.000 2.240 197 K HA 0.405 4.725 4.320 -0.000 0.000 0.271 197 K C -1.409 175.253 176.600 0.104 0.000 1.018 197 K CA -0.208 56.120 56.287 0.068 0.000 0.874 197 K CB 0.424 32.941 32.500 0.029 0.000 1.098 197 K HN 0.586 nan 8.250 nan 0.000 0.458 198 Y N 5.327 125.642 120.300 0.025 0.000 2.316 198 Y HA 0.443 4.993 4.550 0.001 0.000 0.331 198 Y C -1.147 174.775 175.900 0.036 0.000 1.083 198 Y CA -0.510 57.610 58.100 0.034 0.000 1.206 198 Y CB 0.621 39.097 38.460 0.027 0.000 1.195 198 Y HN 0.462 nan 8.280 nan 0.000 0.497 199 L N 6.831 127.605 121.223 -0.748 0.000 2.376 199 L HA 0.694 5.034 4.340 -0.000 0.000 0.275 199 L C -0.399 176.041 176.870 -0.716 0.000 0.987 199 L CA -1.039 53.508 54.840 -0.490 0.000 0.828 199 L CB 1.674 43.641 42.059 -0.154 0.000 1.249 199 L HN 0.772 nan 8.230 nan 0.000 0.409 200 A N 5.155 127.670 122.820 -0.509 0.000 2.293 200 A HA 0.838 5.158 4.320 -0.000 0.000 0.302 200 A C -2.343 174.958 177.584 -0.472 0.000 1.119 200 A CA -1.305 50.508 52.037 -0.374 0.000 0.823 200 A CB 0.242 19.171 19.000 -0.118 0.000 1.097 200 A HN 0.455 nan 8.150 nan 0.000 0.491 201 P HA 0.276 nan 4.420 nan 0.000 0.274 201 P C 0.574 177.542 177.300 -0.553 0.000 1.246 201 P CA -0.368 62.198 63.100 -0.889 0.000 0.795 201 P CB 0.756 32.169 31.700 -0.479 0.000 1.006 202 I N 0.245 120.477 120.570 -0.564 0.000 2.202 202 I HA -0.154 4.016 4.170 -0.000 0.000 0.242 202 I C 0.818 176.601 176.117 -0.558 0.000 1.091 202 I CA 1.364 62.342 61.300 -0.538 0.000 1.368 202 I CB -0.490 37.130 38.000 -0.633 0.000 1.058 202 I HN 0.430 nan 8.210 nan 0.000 0.410 203 H N -1.108 117.876 119.070 -0.143 0.000 2.621 203 H HA 0.233 4.788 4.556 -0.001 0.000 0.360 203 H C -1.943 173.229 175.328 -0.259 0.000 1.163 203 H CA -2.027 53.948 56.048 -0.121 0.000 1.194 203 H CB 0.898 30.682 29.762 0.037 0.000 1.649 203 H HN -0.267 nan 8.280 nan 0.000 0.532 204 P HA -0.119 nan 4.420 nan 0.000 0.221 204 P C -0.044 176.825 177.300 -0.719 0.000 1.150 204 P CA 1.135 63.719 63.100 -0.859 0.000 0.800 204 P CB 0.169 31.009 31.700 -1.433 0.000 0.787 205 W N -0.904 120.530 121.300 0.224 0.000 3.330 205 W HA 0.207 4.867 4.660 -0.001 0.000 0.348 205 W C -0.064 176.578 176.519 0.205 0.000 1.205 205 W CA -0.556 56.934 57.345 0.242 0.000 1.841 205 W CB -0.707 28.876 29.460 0.205 0.000 1.084 205 W HN -0.192 nan 8.180 nan 0.000 0.665 206 D N 1.156 121.700 120.400 0.240 0.000 2.339 206 D HA -0.035 4.605 4.640 -0.000 0.000 0.245 206 D C -0.153 176.285 176.300 0.230 0.000 1.115 206 D CA 0.070 54.203 54.000 0.221 0.000 0.917 206 D CB 0.796 41.664 40.800 0.114 0.000 1.192 206 D HN -0.164 nan 8.370 nan 0.000 0.428 207 D N 1.326 121.858 120.400 0.220 0.000 2.342 207 D HA 0.043 4.683 4.640 -0.000 0.000 0.260 207 D C -1.319 175.135 176.300 0.256 0.000 1.278 207 D CA 0.225 54.353 54.000 0.213 0.000 0.910 207 D CB -0.495 40.412 40.800 0.177 0.000 1.079 207 D HN 0.301 nan 8.370 nan 0.000 0.496 208 Y N 2.235 122.574 120.300 0.065 0.000 2.441 208 Y HA 0.397 4.947 4.550 0.000 0.000 0.334 208 Y C -0.973 174.938 175.900 0.018 0.000 1.061 208 Y CA -0.428 57.687 58.100 0.025 0.000 1.032 208 Y CB 1.297 39.754 38.460 -0.004 0.000 1.266 208 Y HN 0.421 nan 8.280 nan 0.000 0.441 209 S N 5.109 120.529 115.700 -0.465 0.000 2.615 209 S HA 0.807 5.277 4.470 -0.000 0.000 0.269 209 S C -1.691 172.653 174.600 -0.427 0.000 1.161 209 S CA -0.855 57.149 58.200 -0.327 0.000 0.817 209 S CB 2.067 65.186 63.200 -0.135 0.000 1.131 209 S HN 0.578 nan 8.310 nan 0.000 0.467 210 I N 0.603 121.017 120.570 -0.261 0.000 2.802 210 I HA 0.472 4.642 4.170 -0.000 0.000 0.298 210 I C -1.007 175.040 176.117 -0.117 0.000 1.176 210 I CA -0.514 60.656 61.300 -0.216 0.000 1.025 210 I CB 2.891 40.766 38.000 -0.210 0.000 1.243 210 I HN 0.707 nan 8.210 nan 0.000 0.424 211 T N 2.702 117.201 114.554 -0.091 0.000 2.772 211 T HA 0.245 4.595 4.350 -0.000 0.000 0.288 211 T C -0.891 173.784 174.700 -0.042 0.000 0.994 211 T CA -0.306 61.763 62.100 -0.052 0.000 0.951 211 T CB 0.844 69.689 68.868 -0.038 0.000 0.933 211 T HN 0.413 nan 8.240 nan 0.000 0.447 212 D N 2.707 123.088 120.400 -0.031 0.000 2.432 212 D HA 0.482 5.121 4.640 -0.000 0.000 0.265 212 D C 1.091 177.391 176.300 -0.000 0.000 1.160 212 D CA 0.501 54.487 54.000 -0.023 0.000 0.911 212 D CB 0.247 41.027 40.800 -0.033 0.000 1.052 212 D HN 0.758 nan 8.370 nan 0.000 0.508 213 G N 4.794 113.598 108.800 0.006 0.000 2.574 213 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.301 213 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.301 213 G C 0.751 175.674 174.900 0.039 0.000 1.166 213 G CA 0.198 45.311 45.100 0.021 0.000 0.971 213 G HN 0.457 nan 8.290 nan 0.000 0.542 214 K N 0.122 120.575 120.400 0.089 0.000 2.372 214 K HA 0.375 4.695 4.320 -0.000 0.000 0.200 214 K C 0.329 177.039 176.600 0.184 0.000 1.022 214 K CA -0.132 56.239 56.287 0.140 0.000 1.125 214 K CB 0.548 33.138 32.500 0.151 0.000 0.855 214 K HN 0.355 nan 8.250 nan 0.000 0.524 215 L N 1.361 122.635 121.223 0.086 0.000 2.276 215 L HA 0.306 4.646 4.340 -0.000 0.000 0.286 215 L C -0.964 175.894 176.870 -0.020 0.000 1.024 215 L CA -0.615 54.203 54.840 -0.036 0.000 0.826 215 L CB 1.370 43.325 42.059 -0.173 0.000 1.211 215 L HN -0.271 nan 8.230 nan 0.000 0.422 216 V N 4.032 123.952 119.914 0.009 0.000 2.555 216 V HA 0.784 4.904 4.120 -0.000 0.000 0.302 216 V C -0.030 176.074 176.094 0.017 0.000 1.038 216 V CA -0.214 62.087 62.300 0.002 0.000 0.887 216 V CB 2.121 33.949 31.823 0.009 0.000 0.991 216 V HN 0.898 nan 8.190 nan 0.000 0.434 217 T N 1.095 115.646 114.554 -0.005 0.000 2.883 217 T HA 0.903 5.253 4.350 -0.000 0.000 0.301 217 T C -0.250 174.431 174.700 -0.031 0.000 1.158 217 T CA -0.434 61.676 62.100 0.016 0.000 1.007 217 T CB 2.154 71.081 68.868 0.098 0.000 1.186 217 T HN 1.047 nan 8.240 nan 0.000 0.499 218 G N -0.322 108.471 108.800 -0.012 0.000 2.725 218 G HA2 0.561 4.520 3.960 -0.000 0.000 0.288 218 G HA3 0.561 4.520 3.960 -0.000 0.000 0.288 218 G C -0.012 174.941 174.900 0.088 0.000 1.399 218 G CA -0.578 44.535 45.100 0.021 0.000 0.859 218 G HN 0.677 nan 8.290 nan 0.000 0.479 219 V N 0.293 120.297 119.914 0.149 0.000 2.685 219 V HA 0.173 4.293 4.120 -0.000 0.000 0.244 219 V C 0.851 177.088 176.094 0.238 0.000 1.054 219 V CA 1.852 64.275 62.300 0.205 0.000 1.076 219 V CB -0.543 31.417 31.823 0.230 0.000 0.725 219 V HN 0.893 nan 8.190 nan 0.000 0.467 220 N N -2.177 116.653 118.700 0.216 0.000 3.449 220 N HA 0.447 5.187 4.740 -0.000 0.000 0.312 220 N C 0.355 175.990 175.510 0.208 0.000 1.557 220 N CA 0.006 53.196 53.050 0.233 0.000 0.864 220 N CB 0.790 39.492 38.487 0.358 0.000 1.799 220 N HN -0.100 nan 8.380 nan 0.000 0.554 221 A N -0.406 122.554 122.820 0.233 0.000 1.929 221 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 221 A C 1.368 179.031 177.584 0.131 0.000 1.176 221 A CA 1.210 53.314 52.037 0.111 0.000 0.628 221 A CB -1.030 17.918 19.000 -0.087 0.000 0.816 221 A HN 0.631 nan 8.150 nan 0.000 0.444 222 N N 0.745 119.571 118.700 0.210 0.000 2.322 222 N HA -0.100 4.640 4.740 -0.000 0.000 0.189 222 N C 1.062 176.684 175.510 0.186 0.000 1.012 222 N CA 1.527 54.696 53.050 0.200 0.000 0.880 222 N CB -0.269 38.370 38.487 0.252 0.000 0.967 222 N HN 0.430 nan 8.380 nan 0.000 0.439 223 S N -1.331 114.480 115.700 0.185 0.000 2.557 223 S HA 0.127 4.596 4.470 -0.000 0.000 0.223 223 S C 1.661 176.353 174.600 0.153 0.000 0.969 223 S CA -0.361 57.937 58.200 0.163 0.000 0.927 223 S CB 0.606 63.897 63.200 0.152 0.000 0.806 223 S HN 0.228 nan 8.310 nan 0.000 0.489 224 S N 0.910 116.711 115.700 0.169 0.000 2.377 224 S HA -0.080 4.390 4.470 -0.000 0.000 0.223 224 S C 1.662 176.333 174.600 0.117 0.000 1.030 224 S CA 0.708 59.022 58.200 0.190 0.000 0.970 224 S CB -0.376 62.918 63.200 0.157 0.000 0.830 224 S HN 0.621 nan 8.310 nan 0.000 0.473 225 Y N 2.260 122.560 120.300 -0.001 0.000 2.081 225 Y HA -0.152 4.398 4.550 -0.001 0.000 0.280 225 Y C 2.602 178.472 175.900 -0.050 0.000 1.163 225 Y CA 2.184 60.254 58.100 -0.049 0.000 1.135 225 Y CB -0.872 37.570 38.460 -0.030 0.000 0.970 225 Y HN 0.269 nan 8.280 nan 0.000 0.498 226 S N -0.890 114.769 115.700 -0.068 0.000 2.402 226 S HA -0.159 4.311 4.470 -0.000 0.000 0.229 226 S C 1.852 176.348 174.600 -0.175 0.000 1.021 226 S CA 1.598 59.706 58.200 -0.152 0.000 0.974 226 S CB -0.440 62.768 63.200 0.013 0.000 0.800 226 S HN 0.602 nan 8.310 nan 0.000 0.484 227 T N 0.833 115.346 114.554 -0.069 0.000 2.896 227 T HA -0.058 4.292 4.350 -0.000 0.000 0.263 227 T C 2.216 176.907 174.700 -0.015 0.000 1.050 227 T CA 1.559 63.656 62.100 -0.005 0.000 1.140 227 T CB -0.482 68.439 68.868 0.088 0.000 0.877 227 T HN 0.580 nan 8.240 nan 0.000 0.457 228 T N 1.904 116.384 114.554 -0.124 0.000 2.821 228 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 228 T C 1.967 176.312 174.700 -0.592 0.000 1.046 228 T CA 0.524 62.343 62.100 -0.468 0.000 1.139 228 T CB -0.400 67.860 68.868 -1.013 0.000 0.871 228 T HN 0.113 nan 8.240 nan 0.000 0.454 229 I N 1.600 121.811 120.570 -0.597 0.000 2.163 229 I HA -0.117 4.053 4.170 -0.000 0.000 0.243 229 I C 2.735 178.676 176.117 -0.294 0.000 1.085 229 I CA 1.549 62.540 61.300 -0.514 0.000 1.347 229 I CB -1.142 36.530 38.000 -0.547 0.000 1.044 229 I HN 0.396 nan 8.210 nan 0.000 0.408 230 R N 0.620 120.994 120.500 -0.211 0.000 2.096 230 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 230 R C 2.359 178.609 176.300 -0.084 0.000 1.127 230 R CA 1.444 57.474 56.100 -0.116 0.000 0.968 230 R CB -0.380 29.867 30.300 -0.088 0.000 0.861 230 R HN 0.380 nan 8.270 nan 0.000 0.440 231 A N 1.366 124.131 122.820 -0.092 0.000 1.898 231 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 231 A C 2.147 179.696 177.584 -0.059 0.000 1.181 231 A CA 1.114 53.139 52.037 -0.019 0.000 0.620 231 A CB -0.424 18.640 19.000 0.107 0.000 0.819 231 A HN 0.157 nan 8.150 nan 0.000 0.442 232 I N 0.205 120.671 120.570 -0.173 0.000 2.127 232 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 232 I C 2.198 178.326 176.117 0.020 0.000 1.075 232 I CA 1.415 62.642 61.300 -0.122 0.000 1.334 232 I CB -0.597 37.252 38.000 -0.250 0.000 1.040 232 I HN 0.299 nan 8.210 nan 0.000 0.405 233 N N 1.248 119.965 118.700 0.030 0.000 2.104 233 N HA -0.166 4.574 4.740 -0.000 0.000 0.190 233 N C 1.886 177.458 175.510 0.104 0.000 1.024 233 N CA 1.749 54.884 53.050 0.143 0.000 0.853 233 N CB -0.455 38.073 38.487 0.068 0.000 1.008 233 N HN 0.394 nan 8.380 nan 0.000 0.424 234 A N 1.239 124.070 122.820 0.020 0.000 2.070 234 A HA -0.045 4.275 4.320 -0.000 0.000 0.220 234 A C 2.355 179.920 177.584 -0.032 0.000 1.159 234 A CA 0.667 52.710 52.037 0.010 0.000 0.656 234 A CB -0.633 18.374 19.000 0.012 0.000 0.800 234 A HN 0.227 nan 8.150 nan 0.000 0.453 235 L N -1.823 119.319 121.223 -0.135 0.000 2.079 235 L HA -0.186 4.153 4.340 -0.000 0.000 0.210 235 L C 0.614 177.289 176.870 -0.324 0.000 1.081 235 L CA 0.940 55.605 54.840 -0.292 0.000 0.752 235 L CB -0.432 41.304 42.059 -0.538 0.000 0.896 235 L HN 0.548 nan 8.230 nan 0.000 0.433 236 Y N -0.502 119.834 120.300 0.059 0.000 2.812 236 Y HA 0.287 4.837 4.550 -0.000 0.000 0.354 236 Y C 0.508 176.423 175.900 0.025 0.000 1.276 236 Y CA -0.390 57.734 58.100 0.042 0.000 1.639 236 Y CB 0.331 38.819 38.460 0.046 0.000 1.741 236 Y HN -0.027 nan 8.280 nan 0.000 0.479 237 S N 0.000 115.755 115.700 0.092 0.000 2.498 237 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 237 S CA 0.000 58.234 58.200 0.058 0.000 1.107 237 S CB 0.000 63.226 63.200 0.043 0.000 0.593 237 S HN 0.000 nan 8.310 nan 0.000 0.517