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 1sl3_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGLRPLFEKK SLEIXIVEGS DAEIGMSPWQ VMLFRSPQEL LcGASLISDR DATA SEQUENCE WVLTAAHcLT ENDLLVRIGK HSRTRYRNIE KISMLEKIYI HPRYNWENLD DATA SEQUENCE RDIALMKLKK PVAFSDYIHP VcLPDRETLL QAGYKGRVTG WGNLKEXXXG DATA SEQUENCE QPSVLQVVNL PIVERPVcKD STRIRITDNM FcAYKKRGDA cEGDSGGPFV DATA SEQUENCE MKSNNRWYQM GIVSWGEXGc RDGKYGFYTH VFRLKKWIQK VIDQFG 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.101 174.090 0.018 0.000 1.270 1 c CA 0.000 56.323 56.329 -0.010 0.000 1.963 1 c CB 0.000 42.451 42.510 -0.098 0.000 2.134 2 G N 0.876 109.700 108.800 0.039 0.000 2.175 2 G HA2 -0.204 3.712 3.960 -0.073 0.000 0.265 2 G HA3 -0.204 3.712 3.960 -0.073 0.000 0.265 2 G C -0.315 174.768 174.900 0.306 0.000 0.979 2 G CA 0.767 45.881 45.100 0.024 0.000 0.663 2 G HN 1.370 nan 8.290 nan 0.000 0.533 3 L N 0.820 122.216 121.223 0.288 0.000 2.295 3 L HA 0.477 4.773 4.340 -0.073 0.000 0.281 3 L C 0.814 177.667 176.870 -0.028 0.000 1.018 3 L CA -0.919 54.023 54.840 0.170 0.000 0.841 3 L CB 1.228 43.335 42.059 0.079 0.000 1.218 3 L HN 0.078 nan 8.230 nan 0.000 0.424 4 R N 3.768 124.332 120.500 0.106 0.000 2.389 4 R HA 0.147 4.443 4.340 -0.073 0.000 0.295 4 R C -1.602 174.617 176.300 -0.135 0.000 1.075 4 R CA -1.547 54.519 56.100 -0.056 0.000 1.005 4 R CB 0.671 31.011 30.300 0.066 0.000 0.987 4 R HN 0.299 nan 8.270 nan 0.000 0.452 5 P HA -0.178 nan 4.420 nan 0.000 0.216 5 P C 0.621 177.785 177.300 -0.227 0.000 1.153 5 P CA 1.371 64.328 63.100 -0.239 0.000 0.858 5 P CB 0.220 31.766 31.700 -0.257 0.000 0.789 6 L N -4.018 117.039 121.223 -0.276 0.000 2.592 6 L HA 0.129 4.426 4.340 -0.073 0.000 0.227 6 L C 1.124 177.518 176.870 -0.792 0.000 1.127 6 L CA 0.394 54.933 54.840 -0.501 0.000 0.884 6 L CB -0.191 41.508 42.059 -0.601 0.000 1.065 6 L HN -0.018 nan 8.230 nan 0.000 0.457 7 F N -1.102 118.799 119.950 -0.082 0.000 1.939 7 F HA 0.116 4.597 4.527 -0.077 0.000 0.225 7 F C 2.077 177.880 175.800 0.006 0.000 1.213 7 F CA -0.338 57.649 58.000 -0.023 0.000 1.303 7 F CB -0.111 38.895 39.000 0.010 0.000 1.808 7 F HN -0.308 nan 8.300 nan 0.000 0.329 8 E N 1.257 121.614 120.200 0.261 0.000 2.097 8 E HA -0.195 4.111 4.350 -0.073 0.000 0.196 8 E C 1.704 178.343 176.600 0.064 0.000 1.000 8 E CA 1.667 58.162 56.400 0.158 0.000 0.804 8 E CB -0.271 29.535 29.700 0.177 0.000 0.740 8 E HN 0.259 nan 8.360 nan 0.000 0.454 9 K N 0.154 120.563 120.400 0.015 0.000 2.280 9 K HA -0.084 4.192 4.320 -0.073 0.000 0.202 9 K C 1.284 177.865 176.600 -0.032 0.000 1.047 9 K CA 0.978 57.249 56.287 -0.026 0.000 0.942 9 K CB 0.040 32.496 32.500 -0.074 0.000 0.739 9 K HN 0.040 nan 8.250 nan 0.000 0.457 10 K N -0.031 120.344 120.400 -0.042 0.000 2.373 10 K HA 0.094 4.370 4.320 -0.073 0.000 0.202 10 K C 0.097 176.684 176.600 -0.021 0.000 1.025 10 K CA -0.018 56.238 56.287 -0.052 0.000 1.115 10 K CB 0.981 33.417 32.500 -0.106 0.000 0.858 10 K HN -0.099 nan 8.250 nan 0.000 0.525 11 S N 1.200 116.908 115.700 0.013 0.000 3.706 11 S HA -0.139 4.287 4.470 -0.073 0.000 0.363 11 S C -0.300 174.328 174.600 0.047 0.000 0.999 11 S CA 0.264 58.484 58.200 0.034 0.000 1.143 11 S CB -1.282 61.928 63.200 0.017 0.000 0.902 11 S HN 0.275 nan 8.310 nan 0.000 0.476 12 L N 1.233 122.503 121.223 0.078 0.000 2.346 12 L HA 0.639 4.935 4.340 -0.073 0.000 0.274 12 L C 0.673 177.716 176.870 0.288 0.000 1.007 12 L CA -0.891 54.019 54.840 0.116 0.000 0.818 12 L CB 1.713 43.774 42.059 0.003 0.000 1.284 12 L HN 0.366 nan 8.230 nan 0.000 0.424 13 E N 1.987 122.344 120.200 0.261 0.000 2.664 13 E HA 0.872 5.179 4.350 -0.073 0.000 0.245 13 E C -0.544 176.201 176.600 0.241 0.000 1.016 13 E CA -0.623 55.919 56.400 0.236 0.000 0.963 13 E CB 1.933 31.703 29.700 0.116 0.000 1.360 13 E HN 0.437 nan 8.360 nan 0.000 0.472 17 V N 5.787 125.733 119.914 0.054 0.000 2.439 17 V HA 0.448 4.524 4.120 -0.073 0.000 0.282 17 V C 0.760 176.886 176.094 0.052 0.000 1.039 17 V CA -0.308 62.022 62.300 0.050 0.000 0.913 17 V CB 1.339 33.193 31.823 0.052 0.000 0.983 17 V HN 0.851 nan 8.190 nan 0.000 0.460 18 E N 1.714 121.939 120.200 0.043 0.000 2.513 18 E HA -0.181 4.126 4.350 -0.073 0.000 0.257 18 E C 0.493 177.120 176.600 0.044 0.000 1.098 18 E CA 1.024 57.450 56.400 0.042 0.000 0.752 18 E CB -1.178 28.553 29.700 0.052 0.000 1.324 18 E HN 1.003 nan 8.360 nan 0.000 0.403 19 G N -0.329 108.490 108.800 0.032 0.000 2.857 19 G HA2 0.738 4.654 3.960 -0.073 0.000 0.217 19 G HA3 0.738 4.654 3.960 -0.073 0.000 0.217 19 G C -0.116 174.790 174.900 0.010 0.000 1.357 19 G CA 0.352 45.465 45.100 0.022 0.000 1.033 19 G HN 0.389 nan 8.290 nan 0.000 0.571 20 S N -1.212 114.486 115.700 -0.004 0.000 2.638 20 S HA 0.488 4.914 4.470 -0.073 0.000 0.274 20 S C -1.704 172.888 174.600 -0.014 0.000 1.157 20 S CA -0.881 57.318 58.200 -0.002 0.000 0.826 20 S CB 1.982 65.184 63.200 0.003 0.000 1.139 20 S HN 0.380 nan 8.310 nan 0.000 0.474 21 D N 1.625 122.026 120.400 0.002 0.000 2.455 21 D HA 0.489 5.086 4.640 -0.073 0.000 0.241 21 D C 0.598 176.914 176.300 0.026 0.000 1.138 21 D CA 0.375 54.383 54.000 0.013 0.000 0.877 21 D CB 0.942 41.774 40.800 0.054 0.000 1.187 21 D HN 0.846 nan 8.370 nan 0.000 0.451 22 A N 2.837 125.674 122.820 0.029 0.000 2.332 22 A HA 0.213 4.489 4.320 -0.073 0.000 0.258 22 A C 0.499 178.151 177.584 0.115 0.000 1.087 22 A CA -0.369 51.681 52.037 0.022 0.000 0.802 22 A CB 0.382 19.360 19.000 -0.036 0.000 1.042 22 A HN 0.539 nan 8.150 nan 0.000 0.489 23 E N 0.357 120.577 120.200 0.033 0.000 2.318 23 E HA 0.293 4.599 4.350 -0.073 0.000 0.265 23 E C -0.353 176.265 176.600 0.031 0.000 1.069 23 E CA -0.744 55.691 56.400 0.058 0.000 0.893 23 E CB 0.685 30.461 29.700 0.127 0.000 1.076 23 E HN 0.456 nan 8.360 nan 0.000 0.414 24 I N 1.891 122.437 120.570 -0.041 0.000 2.683 24 I HA -0.037 4.089 4.170 -0.073 0.000 0.286 24 I C 1.495 177.673 176.117 0.102 0.000 1.175 24 I CA 1.031 62.283 61.300 -0.080 0.000 1.429 24 I CB -0.585 37.365 38.000 -0.083 0.000 1.371 24 I HN 0.930 nan 8.210 nan 0.000 0.569 25 G N 5.426 114.293 108.800 0.111 0.000 2.166 25 G HA2 -0.360 3.556 3.960 -0.073 0.000 0.260 25 G HA3 -0.360 3.556 3.960 -0.073 0.000 0.260 25 G C 0.996 175.937 174.900 0.067 0.000 0.986 25 G CA 0.697 45.843 45.100 0.078 0.000 0.683 25 G HN 0.656 nan 8.290 nan 0.000 0.527 26 M N -0.061 119.526 119.600 -0.021 0.000 2.229 26 M HA 0.132 4.568 4.480 -0.073 0.000 0.264 26 M C 0.804 176.727 176.300 -0.628 0.000 1.063 26 M CA 1.970 57.071 55.300 -0.332 0.000 1.114 26 M CB 0.227 32.640 32.600 -0.311 0.000 1.387 26 M HN 0.179 nan 8.290 nan 0.000 0.420 27 S N 0.948 116.265 115.700 -0.638 0.000 2.204 27 S HA 0.282 4.708 4.470 -0.073 0.000 0.147 27 S C -1.985 171.996 174.600 -1.033 0.000 1.711 27 S CA -1.024 56.532 58.200 -1.074 0.000 1.274 27 S CB 0.948 63.771 63.200 -0.629 0.000 1.257 27 S HN 0.303 nan 8.310 nan 0.000 0.404 28 P HA -0.063 nan 4.420 nan 0.000 0.226 28 P C 0.535 177.674 177.300 -0.268 0.000 1.146 28 P CA 0.818 63.622 63.100 -0.492 0.000 0.773 28 P CB -0.243 31.253 31.700 -0.340 0.000 0.772 29 W N -0.986 120.320 121.300 0.009 0.000 3.278 29 W HA 0.439 5.061 4.660 -0.064 0.000 0.308 29 W C 0.615 177.171 176.519 0.062 0.000 1.253 29 W CA -0.716 56.646 57.345 0.028 0.000 1.759 29 W CB -1.432 28.031 29.460 0.005 0.000 1.093 29 W HN -0.161 nan 8.180 nan 0.000 0.648 30 Q N 2.148 121.969 119.800 0.035 0.000 2.300 30 Q HA 0.296 4.593 4.340 -0.073 0.000 0.280 30 Q C -0.731 175.417 176.000 0.246 0.000 1.033 30 Q CA 0.313 56.188 55.803 0.120 0.000 0.903 30 Q CB 0.876 29.575 28.738 -0.065 0.000 1.195 30 Q HN 0.117 nan 8.270 nan 0.000 0.386 31 V N 5.556 125.650 119.914 0.300 0.000 2.680 31 V HA 0.447 4.523 4.120 -0.073 0.000 0.309 31 V C -0.423 175.904 176.094 0.388 0.000 1.052 31 V CA -0.861 61.622 62.300 0.306 0.000 0.908 31 V CB 1.902 33.867 31.823 0.238 0.000 1.001 31 V HN 0.920 nan 8.190 nan 0.000 0.431 32 M N 5.153 124.928 119.600 0.291 0.000 2.205 32 M HA 0.562 4.998 4.480 -0.073 0.000 0.344 32 M C -1.536 174.856 176.300 0.154 0.000 1.085 32 M CA -0.572 54.850 55.300 0.203 0.000 1.001 32 M CB 1.100 33.582 32.600 -0.197 0.000 1.626 32 M HN 0.536 nan 8.290 nan 0.000 0.442 33 L N 5.775 127.100 121.223 0.171 0.000 2.260 33 L HA 0.382 4.678 4.340 -0.073 0.000 0.289 33 L C -1.069 175.904 176.870 0.173 0.000 1.057 33 L CA -0.290 54.636 54.840 0.144 0.000 0.811 33 L CB 0.465 42.586 42.059 0.103 0.000 1.184 33 L HN 0.637 nan 8.230 nan 0.000 0.429 34 F N 4.522 124.464 119.950 -0.013 0.000 2.444 34 F HA 0.473 4.968 4.527 -0.053 0.000 0.342 34 F C 0.528 176.313 175.800 -0.024 0.000 1.121 34 F CA -0.540 57.441 58.000 -0.032 0.000 0.997 34 F CB 1.158 40.129 39.000 -0.049 0.000 1.130 34 F HN 0.421 nan 8.300 nan 0.000 0.454 35 R N 1.907 122.096 120.500 -0.518 0.000 2.527 35 R HA 0.427 4.724 4.340 -0.073 0.000 0.236 35 R C -0.270 175.723 176.300 -0.511 0.000 1.257 35 R CA -0.529 55.339 56.100 -0.387 0.000 1.088 35 R CB 0.563 30.680 30.300 -0.305 0.000 1.396 35 R HN 0.679 nan 8.270 nan 0.000 0.571 36 S N 2.675 118.299 115.700 -0.127 0.000 2.571 36 S HA 0.079 4.505 4.470 -0.073 0.000 0.297 36 S C -1.871 172.665 174.600 -0.106 0.000 1.234 36 S CA -0.856 57.283 58.200 -0.102 0.000 1.120 36 S CB 0.135 63.297 63.200 -0.064 0.000 0.923 36 S HN 0.396 nan 8.310 nan 0.000 0.504 37 P HA 0.174 nan 4.420 nan 0.000 0.279 37 P C -0.791 176.382 177.300 -0.213 0.000 1.252 37 P CA -0.710 62.319 63.100 -0.118 0.000 0.811 37 P CB 0.588 32.237 31.700 -0.085 0.000 1.035 38 Q N 1.491 121.173 119.800 -0.198 0.000 2.263 38 Q HA 0.104 4.400 4.340 -0.073 0.000 0.270 38 Q C 0.359 176.119 176.000 -0.400 0.000 1.104 38 Q CA 0.701 56.276 55.803 -0.379 0.000 0.909 38 Q CB 0.144 28.905 28.738 0.037 0.000 1.214 38 Q HN 0.526 nan 8.270 nan 0.000 0.400 39 E N 1.278 121.023 120.200 -0.758 0.000 2.429 39 E HA 0.349 4.656 4.350 -0.073 0.000 0.280 39 E C -1.477 174.938 176.600 -0.308 0.000 1.068 39 E CA -1.059 55.140 56.400 -0.336 0.000 0.837 39 E CB 0.679 30.272 29.700 -0.179 0.000 1.357 39 E HN 0.268 nan 8.360 nan 0.000 0.455 40 L N 2.114 123.321 121.223 -0.026 0.000 2.410 40 L HA 0.110 4.406 4.340 -0.073 0.000 0.273 40 L C -0.101 176.777 176.870 0.013 0.000 1.144 40 L CA -0.136 54.739 54.840 0.058 0.000 0.863 40 L CB 0.767 42.882 42.059 0.093 0.000 1.140 40 L HN 0.762 nan 8.230 nan 0.000 0.463 41 L N 4.226 125.464 121.223 0.026 0.000 2.349 41 L HA 0.265 4.561 4.340 -0.073 0.000 0.200 41 L C 0.266 177.168 176.870 0.054 0.000 1.064 41 L CA 0.756 55.604 54.840 0.012 0.000 0.821 41 L CB 0.277 42.329 42.059 -0.012 0.000 1.027 41 L HN 0.780 nan 8.230 nan 0.000 0.476 42 c N -2.731 115.926 118.600 0.094 0.000 3.233 42 c HA 0.579 5.105 4.570 -0.073 0.000 0.358 42 c C 0.376 174.578 174.090 0.186 0.000 1.461 42 c CA -0.617 55.780 56.329 0.113 0.000 1.180 42 c CB 0.983 43.518 42.510 0.042 0.000 1.604 42 c HN 0.514 nan 8.230 nan 0.000 0.437 43 G N -0.141 108.775 108.800 0.193 0.000 2.552 43 G HA2 0.948 4.864 3.960 -0.073 0.000 0.318 43 G HA3 0.948 4.864 3.960 -0.073 0.000 0.318 43 G C -0.689 174.331 174.900 0.200 0.000 1.240 43 G CA 0.378 45.629 45.100 0.251 0.000 1.002 43 G HN 1.775 nan 8.290 nan 0.000 0.493 44 A N -1.049 121.904 122.820 0.222 0.000 2.438 44 A HA 0.854 5.130 4.320 -0.073 0.000 0.301 44 A C -0.505 177.218 177.584 0.233 0.000 1.101 44 A CA 0.223 52.383 52.037 0.205 0.000 0.621 44 A CB 0.882 19.996 19.000 0.190 0.000 1.350 44 A HN 2.193 nan 8.150 nan 0.000 0.496 45 S N -0.859 114.981 115.700 0.233 0.000 2.564 45 S HA 0.682 5.108 4.470 -0.073 0.000 0.274 45 S C -1.396 173.354 174.600 0.251 0.000 1.124 45 S CA -0.551 57.807 58.200 0.264 0.000 0.869 45 S CB 1.421 64.767 63.200 0.245 0.000 1.105 45 S HN 1.873 nan 8.310 nan 0.000 0.472 46 L N 3.043 124.433 121.223 0.278 0.000 2.260 46 L HA 0.565 4.861 4.340 -0.073 0.000 0.289 46 L C 0.532 177.524 176.870 0.204 0.000 1.057 46 L CA -0.439 54.550 54.840 0.249 0.000 0.811 46 L CB 0.537 42.748 42.059 0.252 0.000 1.184 46 L HN 0.856 nan 8.230 nan 0.000 0.429 47 I N 1.190 121.881 120.570 0.201 0.000 4.057 47 I HA 0.408 4.534 4.170 -0.073 0.000 0.334 47 I C 0.325 176.535 176.117 0.156 0.000 1.308 47 I CA 0.217 61.602 61.300 0.141 0.000 1.125 47 I CB 0.015 38.094 38.000 0.132 0.000 1.034 47 I HN 0.599 nan 8.210 nan 0.000 0.401 48 S N 0.474 116.320 115.700 0.243 0.000 2.655 48 S HA 0.121 4.547 4.470 -0.073 0.000 0.266 48 S C 0.066 174.896 174.600 0.384 0.000 1.149 48 S CA -0.051 58.328 58.200 0.299 0.000 0.818 48 S CB 0.824 64.213 63.200 0.316 0.000 1.130 48 S HN 0.326 nan 8.310 nan 0.000 0.476 49 D N -0.048 120.572 120.400 0.367 0.000 2.350 49 D HA -0.048 4.549 4.640 -0.073 0.000 0.216 49 D C 1.118 177.479 176.300 0.102 0.000 0.968 49 D CA 0.551 54.661 54.000 0.183 0.000 0.894 49 D CB -0.073 40.652 40.800 -0.125 0.000 0.909 49 D HN 0.551 nan 8.370 nan 0.000 0.520 50 R N -1.835 118.743 120.500 0.130 0.000 2.541 50 R HA 0.183 4.479 4.340 -0.073 0.000 0.332 50 R C -0.759 175.413 176.300 -0.213 0.000 0.951 50 R CA -0.413 55.653 56.100 -0.057 0.000 1.136 50 R CB 0.726 30.946 30.300 -0.134 0.000 1.449 50 R HN -0.044 nan 8.270 nan 0.000 0.531 51 W N 0.138 121.498 121.300 0.100 0.000 2.702 51 W HA 0.523 5.140 4.660 -0.072 0.000 0.331 51 W C -0.811 175.778 176.519 0.117 0.000 1.049 51 W CA -0.664 56.740 57.345 0.098 0.000 1.230 51 W CB 1.883 31.385 29.460 0.069 0.000 1.408 51 W HN -0.367 nan 8.180 nan 0.000 0.492 52 V N 4.648 124.775 119.914 0.355 0.000 2.588 52 V HA 0.418 4.494 4.120 -0.073 0.000 0.304 52 V C -0.861 175.408 176.094 0.292 0.000 1.042 52 V CA -1.048 61.417 62.300 0.275 0.000 0.877 52 V CB 1.511 33.453 31.823 0.199 0.000 0.996 52 V HN 0.372 nan 8.190 nan 0.000 0.425 53 L N 4.488 125.865 121.223 0.257 0.000 2.322 53 L HA 0.900 5.196 4.340 -0.073 0.000 0.279 53 L C 0.011 177.008 176.870 0.213 0.000 1.036 53 L CA 1.001 55.990 54.840 0.247 0.000 0.807 53 L CB 1.889 44.083 42.059 0.225 0.000 1.226 53 L HN 0.854 nan 8.230 nan 0.000 0.433 54 T N 2.663 117.335 114.554 0.196 0.000 2.645 54 T HA 0.785 5.092 4.350 -0.073 0.000 0.300 54 T C -1.507 173.252 174.700 0.098 0.000 1.210 54 T CA -0.063 62.121 62.100 0.139 0.000 1.034 54 T CB 1.080 70.013 68.868 0.107 0.000 1.537 54 T HN 0.876 nan 8.240 nan 0.000 0.492 55 A N 0.678 123.510 122.820 0.020 0.000 2.309 55 A HA 0.732 5.008 4.320 -0.073 0.000 0.298 55 A C 1.472 178.961 177.584 -0.158 0.000 1.165 55 A CA 0.261 52.278 52.037 -0.034 0.000 0.821 55 A CB 0.391 19.370 19.000 -0.035 0.000 1.102 55 A HN 1.205 nan 8.150 nan 0.000 0.500 56 A N 1.563 124.239 122.820 -0.240 0.000 1.908 56 A HA -0.207 4.069 4.320 -0.073 0.000 0.218 56 A C 1.821 179.177 177.584 -0.380 0.000 1.181 56 A CA 1.931 53.683 52.037 -0.475 0.000 0.627 56 A CB -1.075 17.229 19.000 -1.160 0.000 0.818 56 A HN 1.136 nan 8.150 nan 0.000 0.445 57 H N -1.671 117.268 119.070 -0.218 0.000 2.543 57 H HA -0.073 4.440 4.556 -0.072 0.000 0.286 57 H C 1.734 177.082 175.328 0.033 0.000 1.037 57 H CA 1.337 57.416 56.048 0.052 0.000 1.250 57 H CB -0.776 29.096 29.762 0.183 0.000 1.373 57 H HN 0.427 nan 8.280 nan 0.000 0.580 58 c N 1.068 119.405 118.600 -0.438 0.000 2.448 58 c HA 0.206 4.733 4.570 -0.073 0.000 0.280 58 c C 1.491 175.518 174.090 -0.106 0.000 1.398 58 c CA -0.105 56.055 56.329 -0.282 0.000 1.774 58 c CB -0.643 41.724 42.510 -0.240 0.000 1.888 58 c HN 0.354 nan 8.230 nan 0.000 0.519 59 L N -0.009 121.162 121.223 -0.087 0.000 2.304 59 L HA 0.469 4.766 4.340 -0.073 0.000 0.268 59 L C 0.550 177.399 176.870 -0.035 0.000 1.010 59 L CA -0.233 54.578 54.840 -0.049 0.000 0.813 59 L CB 1.217 43.253 42.059 -0.038 0.000 1.315 59 L HN 0.081 nan 8.230 nan 0.000 0.445 60 T N -3.629 110.897 114.554 -0.045 0.000 2.923 60 T HA 0.290 4.596 4.350 -0.073 0.000 0.281 60 T C 0.714 175.385 174.700 -0.048 0.000 0.995 60 T CA -0.704 61.367 62.100 -0.049 0.000 0.985 60 T CB 1.613 70.452 68.868 -0.048 0.000 1.114 60 T HN 0.503 nan 8.240 nan 0.000 0.548 61 E N 0.870 121.036 120.200 -0.057 0.000 2.065 61 E HA -0.185 4.122 4.350 -0.073 0.000 0.201 61 E C 1.777 178.355 176.600 -0.038 0.000 1.016 61 E CA 1.926 58.294 56.400 -0.054 0.000 0.818 61 E CB -0.589 29.070 29.700 -0.068 0.000 0.749 61 E HN 0.688 nan 8.360 nan 0.000 0.453 62 N N 0.417 119.095 118.700 -0.036 0.000 2.571 62 N HA -0.062 4.634 4.740 -0.073 0.000 0.189 62 N C 0.307 175.801 175.510 -0.027 0.000 1.154 62 N CA 0.652 53.685 53.050 -0.028 0.000 0.907 62 N CB 0.172 38.642 38.487 -0.028 0.000 0.977 62 N HN 0.130 nan 8.380 nan 0.000 0.449 63 D N -0.378 120.003 120.400 -0.033 0.000 2.323 63 D HA 0.119 4.715 4.640 -0.073 0.000 0.209 63 D C 0.195 176.472 176.300 -0.039 0.000 0.973 63 D CA 0.543 54.519 54.000 -0.040 0.000 0.874 63 D CB 0.482 41.254 40.800 -0.046 0.000 0.930 63 D HN 0.221 nan 8.370 nan 0.000 0.521 64 L N -0.355 120.856 121.223 -0.020 0.000 2.283 64 L HA 0.548 4.844 4.340 -0.073 0.000 0.259 64 L C -0.521 176.373 176.870 0.039 0.000 1.027 64 L CA -0.904 53.937 54.840 0.002 0.000 0.828 64 L CB 2.239 44.301 42.059 0.005 0.000 1.380 64 L HN -0.305 nan 8.230 nan 0.000 0.425 65 L N 0.500 121.779 121.223 0.092 0.000 2.393 65 L HA 0.634 4.930 4.340 -0.073 0.000 0.260 65 L C -1.237 175.706 176.870 0.121 0.000 1.002 65 L CA -0.936 53.971 54.840 0.112 0.000 0.818 65 L CB 2.751 44.911 42.059 0.170 0.000 1.369 65 L HN 0.180 nan 8.230 nan 0.000 0.412 66 V N 2.239 122.205 119.914 0.087 0.000 2.357 66 V HA 0.443 4.519 4.120 -0.073 0.000 0.284 66 V C -0.366 175.768 176.094 0.066 0.000 1.018 66 V CA -0.513 61.840 62.300 0.089 0.000 0.841 66 V CB 1.681 33.554 31.823 0.084 0.000 0.991 66 V HN 0.634 nan 8.190 nan 0.000 0.437 67 R N 5.967 126.496 120.500 0.048 0.000 2.246 67 R HA 0.651 4.947 4.340 -0.073 0.000 0.332 67 R C -0.968 175.361 176.300 0.049 0.000 0.974 67 R CA -0.359 55.738 56.100 -0.005 0.000 0.837 67 R CB 1.448 31.667 30.300 -0.136 0.000 1.145 67 R HN 0.579 nan 8.270 nan 0.000 0.467 68 I N 0.665 121.279 120.570 0.073 0.000 2.525 68 I HA 0.392 4.518 4.170 -0.073 0.000 0.301 68 I C 1.102 177.284 176.117 0.108 0.000 0.992 68 I CA -0.426 60.948 61.300 0.124 0.000 1.162 68 I CB 1.992 40.079 38.000 0.145 0.000 1.332 68 I HN 0.875 nan 8.210 nan 0.000 0.458 69 G N 3.302 112.188 108.800 0.143 0.000 2.143 69 G HA2 -0.224 3.692 3.960 -0.073 0.000 0.249 69 G HA3 -0.224 3.692 3.960 -0.073 0.000 0.249 69 G C 0.116 175.074 174.900 0.097 0.000 0.981 69 G CA -0.300 44.881 45.100 0.136 0.000 0.665 69 G HN 0.598 nan 8.290 nan 0.000 0.528 70 K N -1.242 119.248 120.400 0.150 0.000 2.107 70 K HA 0.599 4.876 4.320 -0.073 0.000 0.251 70 K C 0.773 177.595 176.600 0.371 0.000 1.012 70 K CA -0.166 56.214 56.287 0.155 0.000 0.920 70 K CB 1.067 33.571 32.500 0.006 0.000 1.033 70 K HN 0.334 nan 8.250 nan 0.000 0.478 71 H N -0.542 118.644 119.070 0.193 0.000 1.955 71 H HA 0.128 4.627 4.556 -0.096 0.000 0.196 71 H C 0.109 175.630 175.328 0.323 0.000 0.891 71 H CA 0.222 56.407 56.048 0.229 0.000 1.001 71 H CB 0.268 30.066 29.762 0.061 0.000 1.195 71 H HN 0.459 nan 8.280 nan 0.000 0.384 72 S N 0.697 116.445 115.700 0.080 0.000 2.564 72 S HA 0.099 4.525 4.470 -0.073 0.000 0.278 72 S C 1.467 176.010 174.600 -0.095 0.000 1.333 72 S CA -0.137 58.055 58.200 -0.013 0.000 1.048 72 S CB 0.874 64.064 63.200 -0.017 0.000 0.900 72 S HN 0.547 nan 8.310 nan 0.000 0.505 73 R N 1.660 122.093 120.500 -0.111 0.000 2.055 73 R HA -0.063 4.233 4.340 -0.073 0.000 0.228 73 R C 2.082 178.192 176.300 -0.317 0.000 1.143 73 R CA 2.133 58.001 56.100 -0.387 0.000 0.945 73 R CB -0.902 29.351 30.300 -0.079 0.000 0.841 73 R HN 0.851 nan 8.270 nan 0.000 0.429 74 T N -1.122 113.346 114.554 -0.144 0.000 3.051 74 T HA 0.221 4.527 4.350 -0.073 0.000 0.255 74 T C 0.631 175.279 174.700 -0.086 0.000 1.085 74 T CA -0.349 61.695 62.100 -0.093 0.000 1.109 74 T CB 0.106 68.959 68.868 -0.025 0.000 0.921 74 T HN -0.023 nan 8.240 nan 0.000 0.488 75 R N 1.253 121.703 120.500 -0.085 0.000 2.441 75 R HA 0.419 4.715 4.340 -0.073 0.000 0.284 75 R C -0.183 176.075 176.300 -0.071 0.000 1.070 75 R CA -0.832 55.236 56.100 -0.053 0.000 1.047 75 R CB 0.215 30.490 30.300 -0.041 0.000 1.016 75 R HN 0.377 nan 8.270 nan 0.000 0.477 76 Y N 1.902 122.123 120.300 -0.131 0.000 2.455 76 Y HA 0.357 4.883 4.550 -0.040 0.000 0.398 76 Y C 0.084 175.918 175.900 -0.110 0.000 1.386 76 Y CA -0.494 57.519 58.100 -0.145 0.000 1.816 76 Y CB 0.717 39.102 38.460 -0.125 0.000 1.740 76 Y HN 0.562 nan 8.280 nan 0.000 0.612 77 R N 1.072 121.179 120.500 -0.655 0.000 2.563 77 R HA 0.209 4.505 4.340 -0.073 0.000 0.262 77 R C -0.954 175.200 176.300 -0.243 0.000 1.128 77 R CA 0.163 56.004 56.100 -0.432 0.000 0.969 77 R CB 0.357 30.593 30.300 -0.107 0.000 1.251 77 R HN 0.974 nan 8.270 nan 0.000 0.442 78 N N 2.339 120.942 118.700 -0.162 0.000 2.909 78 N HA -0.228 4.468 4.740 -0.073 0.000 0.242 78 N C 0.251 175.694 175.510 -0.113 0.000 0.975 78 N CA 1.287 54.282 53.050 -0.091 0.000 0.921 78 N CB -0.615 37.834 38.487 -0.064 0.000 1.112 78 N HN 0.549 nan 8.380 nan 0.000 0.581 79 I N -0.089 120.364 120.570 -0.194 0.000 3.814 79 I HA 0.014 4.140 4.170 -0.073 0.000 0.264 79 I C 0.948 176.981 176.117 -0.140 0.000 1.145 79 I CA -0.137 61.027 61.300 -0.228 0.000 1.375 79 I CB 0.186 37.926 38.000 -0.433 0.000 1.638 79 I HN 0.145 nan 8.210 nan 0.000 0.432 80 E N 3.145 123.227 120.200 -0.196 0.000 2.349 80 E HA 0.286 4.593 4.350 -0.073 0.000 0.262 80 E C -0.819 175.750 176.600 -0.052 0.000 1.088 80 E CA -0.489 55.843 56.400 -0.113 0.000 0.899 80 E CB 0.974 30.571 29.700 -0.170 0.000 1.044 80 E HN -0.087 nan 8.360 nan 0.000 0.420 81 K N 2.434 122.841 120.400 0.011 0.000 2.507 81 K HA 0.427 4.703 4.320 -0.073 0.000 0.252 81 K C -0.757 175.871 176.600 0.047 0.000 0.943 81 K CA -0.560 55.753 56.287 0.043 0.000 0.808 81 K CB 1.589 34.126 32.500 0.062 0.000 1.142 81 K HN 0.565 nan 8.250 nan 0.000 0.426 82 I N 1.914 122.517 120.570 0.056 0.000 2.331 82 I HA 0.242 4.368 4.170 -0.073 0.000 0.292 82 I C 0.038 176.177 176.117 0.037 0.000 0.998 82 I CA -0.338 60.987 61.300 0.042 0.000 1.267 82 I CB 1.430 39.453 38.000 0.039 0.000 1.386 82 I HN 0.329 nan 8.210 nan 0.000 0.476 83 S N 6.707 122.429 115.700 0.037 0.000 2.532 83 S HA 0.647 5.073 4.470 -0.073 0.000 0.301 83 S C -0.322 174.290 174.600 0.020 0.000 1.083 83 S CA -0.844 57.371 58.200 0.025 0.000 1.025 83 S CB 2.089 65.304 63.200 0.025 0.000 1.056 83 S HN 0.458 nan 8.310 nan 0.000 0.494 84 M N 2.020 121.623 119.600 0.004 0.000 2.444 84 M HA 0.464 4.901 4.480 -0.073 0.000 0.319 84 M C -0.897 175.392 176.300 -0.019 0.000 1.183 84 M CA -0.505 54.794 55.300 -0.002 0.000 1.032 84 M CB 0.624 33.219 32.600 -0.009 0.000 1.569 84 M HN 0.384 nan 8.290 nan 0.000 0.468 85 L N 1.062 122.271 121.223 -0.024 0.000 2.312 85 L HA 0.263 4.560 4.340 -0.073 0.000 0.281 85 L C 1.033 177.864 176.870 -0.066 0.000 1.070 85 L CA -0.097 54.715 54.840 -0.046 0.000 0.805 85 L CB 1.142 43.179 42.059 -0.037 0.000 1.174 85 L HN 0.840 nan 8.230 nan 0.000 0.434 86 E N 2.038 122.181 120.200 -0.094 0.000 2.099 86 E HA 0.017 4.323 4.350 -0.073 0.000 0.191 86 E C 0.012 176.541 176.600 -0.118 0.000 0.962 86 E CA 0.520 56.863 56.400 -0.095 0.000 0.826 86 E CB 0.701 30.338 29.700 -0.105 0.000 0.788 86 E HN 0.436 nan 8.360 nan 0.000 0.461 87 K N 0.052 120.356 120.400 -0.160 0.000 2.546 87 K HA 0.433 4.709 4.320 -0.073 0.000 0.264 87 K C -1.814 174.596 176.600 -0.318 0.000 0.937 87 K CA -0.420 55.700 56.287 -0.279 0.000 0.833 87 K CB 1.548 33.829 32.500 -0.365 0.000 1.378 87 K HN 0.032 nan 8.250 nan 0.000 0.432 88 I N 3.728 124.055 120.570 -0.405 0.000 2.441 88 I HA 0.411 4.537 4.170 -0.073 0.000 0.295 88 I C -1.019 174.843 176.117 -0.425 0.000 0.994 88 I CA -0.945 60.214 61.300 -0.236 0.000 1.144 88 I CB 1.295 39.230 38.000 -0.108 0.000 1.314 88 I HN 0.545 nan 8.210 nan 0.000 0.445 89 Y N 6.149 126.535 120.300 0.144 0.000 2.326 89 Y HA 0.536 5.042 4.550 -0.073 0.000 0.329 89 Y C -0.247 175.881 175.900 0.379 0.000 0.973 89 Y CA -0.569 57.661 58.100 0.217 0.000 1.162 89 Y CB 1.377 39.959 38.460 0.204 0.000 1.147 89 Y HN 0.298 nan 8.280 nan 0.000 0.456 90 I N 3.256 124.055 120.570 0.381 0.000 2.392 90 I HA 0.188 4.315 4.170 -0.073 0.000 0.295 90 I C 0.293 176.503 176.117 0.154 0.000 0.985 90 I CA -0.943 60.496 61.300 0.231 0.000 1.221 90 I CB 0.904 38.984 38.000 0.134 0.000 1.366 90 I HN 0.606 nan 8.210 nan 0.000 0.467 91 H N 8.497 127.345 119.070 -0.371 0.000 3.094 91 H HA 0.012 4.524 4.556 -0.073 0.000 0.320 91 H C -1.575 173.647 175.328 -0.175 0.000 1.000 91 H CA -0.838 54.751 56.048 -0.765 0.000 1.413 91 H CB 1.274 30.475 29.762 -0.936 0.000 1.405 91 H HN 0.396 nan 8.280 nan 0.000 0.586 92 P HA -0.133 nan 4.420 nan 0.000 0.218 92 P C 0.477 177.869 177.300 0.153 0.000 1.148 92 P CA 1.328 64.458 63.100 0.050 0.000 0.822 92 P CB 0.265 31.969 31.700 0.007 0.000 0.784 93 R N -1.448 119.241 120.500 0.316 0.000 2.552 93 R HA 0.125 4.421 4.340 -0.073 0.000 0.314 93 R C 0.305 176.677 176.300 0.120 0.000 1.041 93 R CA -0.685 55.529 56.100 0.191 0.000 1.076 93 R CB -0.472 29.921 30.300 0.155 0.000 1.290 93 R HN 0.177 nan 8.270 nan 0.000 0.563 94 Y N 2.104 122.438 120.300 0.056 0.000 2.632 94 Y HA -0.013 4.494 4.550 -0.072 0.000 0.329 94 Y C -0.037 175.862 175.900 -0.003 0.000 1.174 94 Y CA -0.735 57.366 58.100 0.002 0.000 1.469 94 Y CB 0.186 38.696 38.460 0.082 0.000 1.242 94 Y HN -0.099 nan 8.280 nan 0.000 0.540 95 N N 8.581 127.076 118.700 -0.342 0.000 2.801 95 N HA 0.044 4.740 4.740 -0.073 0.000 0.235 95 N C -0.460 174.647 175.510 -0.671 0.000 1.069 95 N CA -0.626 52.103 53.050 -0.535 0.000 0.946 95 N CB -0.176 38.122 38.487 -0.316 0.000 1.212 95 N HN 0.822 nan 8.380 nan 0.000 0.509 96 W N 3.607 124.382 121.300 -0.874 0.000 2.564 96 W HA 0.224 4.841 4.660 -0.072 0.000 0.447 96 W C 0.853 177.183 176.519 -0.314 0.000 0.701 96 W CA -0.653 56.332 57.345 -0.601 0.000 2.223 96 W CB -0.768 28.377 29.460 -0.525 0.000 0.990 96 W HN 0.517 nan 8.180 nan 0.000 0.698 97 E N 3.131 123.125 120.200 -0.344 0.000 2.340 97 E HA -0.369 3.937 4.350 -0.073 0.000 0.246 97 E C 1.083 177.492 176.600 -0.317 0.000 1.077 97 E CA 3.159 59.389 56.400 -0.283 0.000 1.060 97 E CB -0.231 29.311 29.700 -0.263 0.000 0.935 97 E HN 0.449 nan 8.360 nan 0.000 0.495 98 N N -0.949 117.547 118.700 -0.339 0.000 2.240 98 N HA 0.082 4.778 4.740 -0.073 0.000 0.240 98 N C 0.130 175.376 175.510 -0.440 0.000 1.277 98 N CA 0.157 52.924 53.050 -0.472 0.000 0.873 98 N CB 0.070 38.323 38.487 -0.390 0.000 1.222 98 N HN 0.367 nan 8.380 nan 0.000 0.507 99 L N -0.309 120.762 121.223 -0.253 0.000 3.865 99 L HA -0.244 4.053 4.340 -0.073 0.000 0.408 99 L C -0.528 176.405 176.870 0.104 0.000 1.209 99 L CA 0.664 55.502 54.840 -0.003 0.000 0.940 99 L CB -1.677 40.380 42.059 -0.003 0.000 1.971 99 L HN 0.275 nan 8.230 nan 0.000 0.899 100 D N 1.425 121.823 120.400 -0.002 0.000 2.455 100 D HA 0.191 4.788 4.640 -0.073 0.000 0.241 100 D C 0.897 177.234 176.300 0.063 0.000 1.138 100 D CA 0.405 54.420 54.000 0.025 0.000 0.877 100 D CB 0.451 41.219 40.800 -0.053 0.000 1.187 100 D HN 0.204 nan 8.370 nan 0.000 0.451 101 R N 1.745 122.255 120.500 0.016 0.000 3.332 101 R HA -0.201 4.095 4.340 -0.073 0.000 0.263 101 R C -0.818 175.498 176.300 0.027 0.000 1.053 101 R CA 0.426 56.460 56.100 -0.110 0.000 0.705 101 R CB -1.714 28.350 30.300 -0.393 0.000 1.166 101 R HN 0.460 nan 8.270 nan 0.000 0.427 102 D N 1.435 121.908 120.400 0.120 0.000 2.508 102 D HA 0.347 4.943 4.640 -0.073 0.000 0.224 102 D C -0.157 176.145 176.300 0.004 0.000 1.171 102 D CA 0.186 54.245 54.000 0.098 0.000 1.006 102 D CB 0.117 41.072 40.800 0.258 0.000 1.073 102 D HN 0.391 nan 8.370 nan 0.000 0.513 103 I N 1.018 121.525 120.570 -0.106 0.000 2.841 103 I HA 0.662 4.788 4.170 -0.073 0.000 0.298 103 I C -1.847 174.267 176.117 -0.005 0.000 1.304 103 I CA -0.596 60.702 61.300 -0.003 0.000 1.019 103 I CB 1.764 39.806 38.000 0.070 0.000 1.282 103 I HN 0.276 nan 8.210 nan 0.000 0.432 104 A N 6.878 129.814 122.820 0.193 0.000 2.594 104 A HA 0.796 5.072 4.320 -0.073 0.000 0.295 104 A C -2.149 175.706 177.584 0.450 0.000 1.071 104 A CA -0.509 51.732 52.037 0.339 0.000 0.685 104 A CB 1.704 20.791 19.000 0.146 0.000 1.285 104 A HN 0.615 nan 8.150 nan 0.000 0.405 105 L N 1.166 122.728 121.223 0.564 0.000 2.342 105 L HA 0.732 5.029 4.340 -0.073 0.000 0.271 105 L C -0.468 176.704 176.870 0.504 0.000 1.008 105 L CA -0.416 54.727 54.840 0.504 0.000 0.818 105 L CB 2.019 44.330 42.059 0.420 0.000 1.296 105 L HN 0.765 nan 8.230 nan 0.000 0.427 106 M N 3.093 122.951 119.600 0.430 0.000 2.204 106 M HA 0.388 4.824 4.480 -0.073 0.000 0.293 106 M C -0.888 175.430 176.300 0.030 0.000 0.994 106 M CA -0.484 54.947 55.300 0.217 0.000 0.925 106 M CB 2.363 35.042 32.600 0.132 0.000 1.577 106 M HN 0.347 nan 8.290 nan 0.000 0.439 107 K N 3.993 124.251 120.400 -0.236 0.000 2.211 107 K HA 0.615 4.892 4.320 -0.073 0.000 0.275 107 K C -1.170 175.216 176.600 -0.358 0.000 1.024 107 K CA -0.463 55.390 56.287 -0.723 0.000 0.887 107 K CB 0.995 32.941 32.500 -0.925 0.000 1.084 107 K HN 0.716 nan 8.250 nan 0.000 0.463 108 L N 4.708 125.738 121.223 -0.321 0.000 2.395 108 L HA 0.180 4.477 4.340 -0.073 0.000 0.269 108 L C 1.475 178.255 176.870 -0.150 0.000 1.133 108 L CA -0.378 54.364 54.840 -0.163 0.000 0.812 108 L CB 0.866 42.866 42.059 -0.098 0.000 1.125 108 L HN 0.730 nan 8.230 nan 0.000 0.452 109 K N 1.096 121.441 120.400 -0.092 0.000 2.063 109 K HA -0.061 4.215 4.320 -0.073 0.000 0.208 109 K C 0.076 176.637 176.600 -0.065 0.000 1.048 109 K CA 1.473 57.717 56.287 -0.071 0.000 0.928 109 K CB 0.079 32.552 32.500 -0.046 0.000 0.713 109 K HN 0.473 nan 8.250 nan 0.000 0.442 110 K N 0.256 120.621 120.400 -0.057 0.000 2.469 110 K HA 0.321 4.597 4.320 -0.073 0.000 0.254 110 K C -2.847 173.722 176.600 -0.052 0.000 0.939 110 K CA -2.158 54.099 56.287 -0.050 0.000 0.812 110 K CB 2.038 34.517 32.500 -0.034 0.000 1.301 110 K HN -0.263 nan 8.250 nan 0.000 0.433 111 P HA -0.034 nan 4.420 nan 0.000 0.264 111 P C -0.728 176.528 177.300 -0.073 0.000 1.183 111 P CA -0.144 62.912 63.100 -0.073 0.000 0.763 111 P CB 0.431 32.075 31.700 -0.092 0.000 0.807 112 V N 2.923 122.798 119.914 -0.065 0.000 2.509 112 V HA 0.457 4.533 4.120 -0.073 0.000 0.284 112 V C 0.584 176.596 176.094 -0.137 0.000 1.047 112 V CA -0.672 61.612 62.300 -0.027 0.000 0.952 112 V CB 1.097 32.969 31.823 0.083 0.000 0.988 112 V HN 0.644 nan 8.190 nan 0.000 0.469 113 A N 5.026 127.802 122.820 -0.075 0.000 2.409 113 A HA 0.657 4.934 4.320 -0.073 0.000 0.262 113 A C -0.339 177.281 177.584 0.059 0.000 1.113 113 A CA -0.235 51.736 52.037 -0.110 0.000 0.790 113 A CB -0.123 18.860 19.000 -0.029 0.000 1.046 113 A HN 0.533 nan 8.150 nan 0.000 0.496 114 F N 1.551 121.538 119.950 0.062 0.000 2.440 114 F HA 0.524 5.005 4.527 -0.076 0.000 0.323 114 F C 1.340 177.190 175.800 0.083 0.000 1.192 114 F CA 0.109 58.162 58.000 0.087 0.000 1.252 114 F CB 0.841 39.903 39.000 0.104 0.000 1.214 114 F HN 0.804 nan 8.300 nan 0.000 0.578 115 S N -0.929 114.948 115.700 0.296 0.000 2.724 115 S HA 0.282 4.709 4.470 -0.073 0.000 0.278 115 S C -0.020 174.566 174.600 -0.025 0.000 1.190 115 S CA -0.742 57.533 58.200 0.126 0.000 0.860 115 S CB 1.000 64.290 63.200 0.150 0.000 1.206 115 S HN 0.320 nan 8.310 nan 0.000 0.507 116 D N 0.104 120.343 120.400 -0.268 0.000 2.218 116 D HA 0.051 4.647 4.640 -0.073 0.000 0.204 116 D C 0.827 176.754 176.300 -0.621 0.000 0.976 116 D CA 1.582 55.245 54.000 -0.560 0.000 0.853 116 D CB -0.300 39.944 40.800 -0.926 0.000 0.939 116 D HN 0.620 nan 8.370 nan 0.000 0.481 117 Y N -0.827 119.468 120.300 -0.009 0.000 2.467 117 Y HA 0.369 4.899 4.550 -0.034 0.000 0.250 117 Y C 0.652 176.553 175.900 0.002 0.000 1.155 117 Y CA -0.259 57.826 58.100 -0.025 0.000 1.249 117 Y CB 0.796 39.245 38.460 -0.018 0.000 1.146 117 Y HN -0.208 nan 8.280 nan 0.000 0.524 118 I N 0.684 121.348 120.570 0.156 0.000 2.439 118 I HA 0.348 4.474 4.170 -0.073 0.000 0.283 118 I C -1.242 174.958 176.117 0.138 0.000 1.023 118 I CA -0.496 60.912 61.300 0.179 0.000 1.100 118 I CB 1.388 39.546 38.000 0.264 0.000 1.238 118 I HN 0.076 nan 8.210 nan 0.000 0.445 119 H N 7.169 126.184 119.070 -0.091 0.000 3.085 119 H HA 0.428 4.939 4.556 -0.075 0.000 0.356 119 H C -2.916 172.380 175.328 -0.053 0.000 1.178 119 H CA -1.085 54.791 56.048 -0.287 0.000 1.214 119 H CB 3.210 32.884 29.762 -0.147 0.000 1.881 119 H HN 0.212 nan 8.280 nan 0.000 0.538 120 P HA 0.119 nan 4.420 nan 0.000 0.278 120 P C -0.603 176.717 177.300 0.033 0.000 1.238 120 P CA -0.290 62.740 63.100 -0.116 0.000 0.794 120 P CB 1.964 33.524 31.700 -0.234 0.000 0.955 121 V N 3.227 123.089 119.914 -0.087 0.000 2.997 121 V HA 0.260 4.336 4.120 -0.073 0.000 0.311 121 V C -0.013 175.883 176.094 -0.330 0.000 1.066 121 V CA -0.378 61.578 62.300 -0.573 0.000 1.039 121 V CB 1.259 32.394 31.823 -1.146 0.000 1.081 121 V HN 0.703 nan 8.190 nan 0.000 0.467 122 c N 4.698 123.049 118.600 -0.415 0.000 2.443 122 c HA 0.523 5.050 4.570 -0.073 0.000 0.369 122 c C 0.119 174.170 174.090 -0.066 0.000 1.241 122 c CA -0.851 55.297 56.329 -0.301 0.000 2.413 122 c CB 0.240 42.322 42.510 -0.713 0.000 2.451 122 c HN 0.722 nan 8.230 nan 0.000 0.595 123 L N 4.106 125.393 121.223 0.107 0.000 2.309 123 L HA 0.425 4.721 4.340 -0.073 0.000 0.282 123 L C -1.873 175.219 176.870 0.370 0.000 1.036 123 L CA -1.379 53.590 54.840 0.214 0.000 0.806 123 L CB 1.486 43.635 42.059 0.149 0.000 1.220 123 L HN 0.464 nan 8.230 nan 0.000 0.429 124 P HA 0.103 nan 4.420 nan 0.000 0.272 124 P C -1.525 175.862 177.300 0.144 0.000 1.223 124 P CA -0.356 62.818 63.100 0.123 0.000 0.784 124 P CB 0.974 32.699 31.700 0.041 0.000 0.923 125 D N -0.091 120.273 120.400 -0.059 0.000 2.442 125 D HA 0.270 4.867 4.640 -0.073 0.000 0.254 125 D C 1.454 177.491 176.300 -0.438 0.000 1.069 125 D CA -0.957 53.027 54.000 -0.026 0.000 1.017 125 D CB 0.883 41.664 40.800 -0.030 0.000 1.172 125 D HN 0.232 nan 8.370 nan 0.000 0.561 126 R N -0.329 119.882 120.500 -0.482 0.000 2.103 126 R HA -0.237 4.059 4.340 -0.073 0.000 0.242 126 R C 1.267 177.229 176.300 -0.563 0.000 1.142 126 R CA 1.767 57.338 56.100 -0.882 0.000 0.960 126 R CB -0.146 30.001 30.300 -0.256 0.000 0.858 126 R HN 0.515 nan 8.270 nan 0.000 0.439 127 E N 0.123 120.126 120.200 -0.329 0.000 2.047 127 E HA -0.051 4.256 4.350 -0.073 0.000 0.191 127 E C 0.314 176.740 176.600 -0.291 0.000 0.987 127 E CA 1.328 57.577 56.400 -0.251 0.000 0.799 127 E CB -0.244 29.355 29.700 -0.169 0.000 0.752 127 E HN 0.205 nan 8.360 nan 0.000 0.449 128 T N 1.771 116.113 114.554 -0.352 0.000 2.792 128 T HA 0.103 4.409 4.350 -0.073 0.000 0.286 128 T C 0.914 175.398 174.700 -0.359 0.000 0.970 128 T CA 0.603 62.458 62.100 -0.408 0.000 1.187 128 T CB -0.008 68.471 68.868 -0.648 0.000 0.915 128 T HN 0.234 nan 8.240 nan 0.000 0.529 129 L N 1.009 122.137 121.223 -0.157 0.000 2.346 129 L HA -0.132 4.164 4.340 -0.073 0.000 0.468 129 L C 0.555 177.289 176.870 -0.227 0.000 0.714 129 L CA 0.198 55.000 54.840 -0.064 0.000 3.079 129 L CB -1.039 40.993 42.059 -0.044 0.000 0.758 129 L HN 0.422 nan 8.230 nan 0.000 0.731 130 L N 3.023 124.050 121.223 -0.325 0.000 2.376 130 L HA 0.254 4.550 4.340 -0.073 0.000 0.250 130 L C 0.420 177.021 176.870 -0.448 0.000 1.335 130 L CA 1.407 55.990 54.840 -0.428 0.000 1.214 130 L CB -0.375 41.408 42.059 -0.459 0.000 1.395 130 L HN 0.144 nan 8.230 nan 0.000 0.424 131 Q N 1.165 120.627 119.800 -0.563 0.000 2.375 131 Q HA 0.678 4.975 4.340 -0.073 0.000 0.271 131 Q C -0.142 175.636 176.000 -0.371 0.000 1.074 131 Q CA -0.970 54.485 55.803 -0.580 0.000 0.808 131 Q CB 2.039 30.178 28.738 -0.999 0.000 1.327 131 Q HN 0.491 nan 8.270 nan 0.000 0.441 132 A N 0.844 123.527 122.820 -0.230 0.000 2.565 132 A HA 0.378 4.654 4.320 -0.073 0.000 0.237 132 A C 1.227 178.803 177.584 -0.013 0.000 1.053 132 A CA 1.325 53.292 52.037 -0.117 0.000 0.755 132 A CB -0.608 18.335 19.000 -0.096 0.000 0.980 132 A HN 1.070 nan 8.150 nan 0.000 0.506 133 G N 0.722 109.545 108.800 0.040 0.000 2.358 133 G HA2 -0.240 3.676 3.960 -0.073 0.000 0.224 133 G HA3 -0.240 3.676 3.960 -0.073 0.000 0.224 133 G C 0.173 175.188 174.900 0.192 0.000 1.073 133 G CA 0.327 45.497 45.100 0.117 0.000 0.635 133 G HN 0.859 nan 8.290 nan 0.000 0.509 134 Y N 2.652 122.916 120.300 -0.060 0.000 2.526 134 Y HA 0.476 4.982 4.550 -0.073 0.000 0.330 134 Y C 1.286 177.161 175.900 -0.040 0.000 1.156 134 Y CA -0.093 57.971 58.100 -0.060 0.000 1.419 134 Y CB 0.530 38.938 38.460 -0.086 0.000 1.250 134 Y HN 0.185 nan 8.280 nan 0.000 0.540 135 K N 2.020 122.453 120.400 0.054 0.000 2.143 135 K HA 0.632 4.909 4.320 -0.073 0.000 0.272 135 K C 0.357 176.935 176.600 -0.037 0.000 1.001 135 K CA -0.508 55.785 56.287 0.009 0.000 0.915 135 K CB 1.333 33.818 32.500 -0.026 0.000 1.047 135 K HN 0.855 nan 8.250 nan 0.000 0.458 136 G N 1.039 109.737 108.800 -0.171 0.000 2.788 136 G HA2 0.534 4.450 3.960 -0.073 0.000 0.293 136 G HA3 0.534 4.450 3.960 -0.073 0.000 0.293 136 G C -1.383 173.128 174.900 -0.649 0.000 1.305 136 G CA -0.645 44.067 45.100 -0.648 0.000 1.005 136 G HN 0.517 nan 8.290 nan 0.000 0.496 137 R N -0.465 119.638 120.500 -0.662 0.000 2.561 137 R HA 0.610 4.906 4.340 -0.073 0.000 0.297 137 R C -1.595 174.513 176.300 -0.320 0.000 0.969 137 R CA -0.428 55.475 56.100 -0.327 0.000 0.879 137 R CB 2.067 32.321 30.300 -0.078 0.000 1.178 137 R HN 0.332 nan 8.270 nan 0.000 0.445 138 V N 3.168 122.984 119.914 -0.164 0.000 2.555 138 V HA 0.548 4.625 4.120 -0.073 0.000 0.302 138 V C -0.236 175.846 176.094 -0.020 0.000 1.038 138 V CA -0.662 61.633 62.300 -0.009 0.000 0.887 138 V CB 1.854 33.763 31.823 0.144 0.000 0.991 138 V HN 0.991 nan 8.190 nan 0.000 0.434 139 T N 0.489 115.032 114.554 -0.019 0.000 2.900 139 T HA 0.955 5.261 4.350 -0.073 0.000 0.295 139 T C -0.197 174.414 174.700 -0.148 0.000 1.044 139 T CA -0.353 61.674 62.100 -0.122 0.000 0.995 139 T CB 2.137 70.893 68.868 -0.188 0.000 1.072 139 T HN 1.412 nan 8.240 nan 0.000 0.473 140 G N -0.150 108.482 108.800 -0.280 0.000 2.356 140 G HA2 0.421 4.337 3.960 -0.073 0.000 0.294 140 G HA3 0.421 4.337 3.960 -0.073 0.000 0.294 140 G C -1.264 173.455 174.900 -0.302 0.000 1.423 140 G CA -0.854 44.092 45.100 -0.258 0.000 0.806 140 G HN 0.666 nan 8.290 nan 0.000 0.527 141 W N 1.148 122.470 121.300 0.037 0.000 3.102 141 W HA 0.374 4.991 4.660 -0.072 0.000 0.401 141 W C 1.096 177.636 176.519 0.036 0.000 1.070 141 W CA -0.185 57.174 57.345 0.022 0.000 1.921 141 W CB 0.816 30.288 29.460 0.022 0.000 1.118 141 W HN 0.804 nan 8.180 nan 0.000 0.647 142 G N 1.506 110.427 108.800 0.201 0.000 2.683 142 G HA2 -0.009 3.907 3.960 -0.073 0.000 0.260 142 G HA3 -0.009 3.907 3.960 -0.073 0.000 0.260 142 G C 0.371 175.341 174.900 0.117 0.000 1.238 142 G CA -0.466 44.726 45.100 0.153 0.000 0.934 142 G HN -0.078 nan 8.290 nan 0.000 0.534 143 N N -0.665 118.093 118.700 0.097 0.000 2.345 143 N HA -0.022 4.674 4.740 -0.073 0.000 0.243 143 N C 1.403 176.952 175.510 0.066 0.000 1.246 143 N CA -0.088 53.008 53.050 0.077 0.000 0.863 143 N CB 0.997 39.524 38.487 0.067 0.000 1.096 143 N HN 0.342 nan 8.380 nan 0.000 0.446 144 L N 0.185 121.442 121.223 0.056 0.000 2.418 144 L HA 0.094 4.391 4.340 -0.073 0.000 0.218 144 L C 0.571 177.466 176.870 0.043 0.000 1.125 144 L CA 0.955 55.822 54.840 0.046 0.000 0.835 144 L CB -0.077 42.007 42.059 0.041 0.000 0.953 144 L HN 0.358 nan 8.230 nan 0.000 0.454 145 K N -0.397 120.029 120.400 0.043 0.000 2.536 145 K HA 0.270 4.546 4.320 -0.073 0.000 0.269 145 K C -0.718 175.907 176.600 0.041 0.000 0.965 145 K CA -0.726 55.584 56.287 0.039 0.000 0.860 145 K CB 2.648 35.168 32.500 0.033 0.000 1.423 145 K HN -0.147 nan 8.250 nan 0.000 0.438 151 Q N 1.779 121.609 119.800 0.049 0.000 2.271 151 Q HA 0.430 4.727 4.340 -0.073 0.000 0.258 151 Q C -2.367 173.672 176.000 0.066 0.000 0.936 151 Q CA -1.804 54.038 55.803 0.064 0.000 0.909 151 Q CB 2.618 31.390 28.738 0.058 0.000 1.253 151 Q HN 0.412 nan 8.270 nan 0.000 0.440 152 P HA 0.059 nan 4.420 nan 0.000 0.275 152 P C 0.393 177.745 177.300 0.086 0.000 1.228 152 P CA -0.088 63.060 63.100 0.080 0.000 0.786 152 P CB 1.382 33.136 31.700 0.089 0.000 0.927 153 S N 1.555 117.287 115.700 0.053 0.000 2.395 153 S HA 0.036 4.462 4.470 -0.073 0.000 0.225 153 S C 0.905 175.522 174.600 0.029 0.000 1.027 153 S CA 0.855 59.077 58.200 0.037 0.000 0.965 153 S CB -0.406 62.808 63.200 0.024 0.000 0.812 153 S HN 0.469 nan 8.310 nan 0.000 0.482 154 V N -0.731 119.179 119.914 -0.005 0.000 3.141 154 V HA 0.681 4.758 4.120 -0.073 0.000 0.312 154 V C -0.277 175.753 176.094 -0.106 0.000 1.157 154 V CA -1.515 60.698 62.300 -0.145 0.000 1.041 154 V CB 1.101 32.639 31.823 -0.476 0.000 1.071 154 V HN 0.240 nan 8.190 nan 0.000 0.441 155 L N 2.578 123.654 121.223 -0.245 0.000 2.593 155 L HA 0.224 4.520 4.340 -0.073 0.000 0.287 155 L C 0.234 176.901 176.870 -0.338 0.000 1.243 155 L CA 1.270 55.761 54.840 -0.582 0.000 0.890 155 L CB -0.147 41.555 42.059 -0.595 0.000 1.134 155 L HN 0.849 nan 8.230 nan 0.000 0.502 156 Q N 3.676 123.279 119.800 -0.329 0.000 2.248 156 Q HA 0.645 4.941 4.340 -0.073 0.000 0.263 156 Q C -1.112 174.788 176.000 -0.167 0.000 1.007 156 Q CA -0.551 55.150 55.803 -0.169 0.000 0.877 156 Q CB 2.316 30.997 28.738 -0.095 0.000 1.315 156 Q HN 0.580 nan 8.270 nan 0.000 0.454 157 V N 0.871 120.724 119.914 -0.101 0.000 2.971 157 V HA 0.769 4.845 4.120 -0.073 0.000 0.309 157 V C -1.664 174.405 176.094 -0.042 0.000 1.130 157 V CA -0.644 61.602 62.300 -0.091 0.000 0.964 157 V CB 2.397 34.153 31.823 -0.113 0.000 1.029 157 V HN 0.524 nan 8.190 nan 0.000 0.427 158 V N 5.902 125.799 119.914 -0.029 0.000 2.891 158 V HA 0.639 4.716 4.120 -0.073 0.000 0.304 158 V C -1.411 174.676 176.094 -0.011 0.000 1.171 158 V CA -0.663 61.642 62.300 0.008 0.000 0.943 158 V CB 2.643 34.493 31.823 0.046 0.000 1.037 158 V HN 0.990 nan 8.190 nan 0.000 0.427 159 N N 6.075 124.783 118.700 0.013 0.000 2.438 159 N HA 0.705 5.402 4.740 -0.073 0.000 0.282 159 N C -1.125 174.375 175.510 -0.016 0.000 1.037 159 N CA -0.166 52.870 53.050 -0.023 0.000 0.942 159 N CB 1.860 40.354 38.487 0.011 0.000 1.136 159 N HN 0.608 nan 8.380 nan 0.000 0.481 160 L N 2.586 123.749 121.223 -0.100 0.000 2.401 160 L HA 0.565 4.861 4.340 -0.073 0.000 0.266 160 L C -2.391 174.399 176.870 -0.133 0.000 0.991 160 L CA -1.937 52.795 54.840 -0.180 0.000 0.818 160 L CB 3.049 45.081 42.059 -0.045 0.000 1.321 160 L HN 0.256 nan 8.230 nan 0.000 0.413 161 P HA 0.269 nan 4.420 nan 0.000 0.284 161 P C -0.476 176.806 177.300 -0.029 0.000 1.253 161 P CA -0.296 62.742 63.100 -0.104 0.000 0.800 161 P CB 1.323 32.936 31.700 -0.145 0.000 0.961 162 I N 2.151 122.731 120.570 0.018 0.000 2.692 162 I HA 0.083 4.209 4.170 -0.073 0.000 0.284 162 I C 0.598 176.655 176.117 -0.101 0.000 1.159 162 I CA -0.154 61.114 61.300 -0.054 0.000 1.423 162 I CB 0.628 38.534 38.000 -0.157 0.000 1.380 162 I HN 0.070 nan 8.210 nan 0.000 0.580 163 V N 4.948 124.763 119.914 -0.165 0.000 2.667 163 V HA 0.195 4.272 4.120 -0.073 0.000 0.308 163 V C -0.271 175.697 176.094 -0.209 0.000 1.048 163 V CA -0.938 61.218 62.300 -0.239 0.000 0.928 163 V CB 1.798 33.312 31.823 -0.515 0.000 1.004 163 V HN 0.664 nan 8.190 nan 0.000 0.444 164 E N 2.701 122.801 120.200 -0.167 0.000 2.452 164 E HA 0.087 4.393 4.350 -0.073 0.000 0.261 164 E C 1.035 177.567 176.600 -0.112 0.000 0.987 164 E CA 0.067 56.396 56.400 -0.118 0.000 0.926 164 E CB 0.326 29.977 29.700 -0.081 0.000 0.934 164 E HN 0.395 nan 8.360 nan 0.000 0.452 165 R N 3.172 123.634 120.500 -0.063 0.000 2.113 165 R HA -0.174 4.123 4.340 -0.073 0.000 0.244 165 R C -0.743 175.554 176.300 -0.004 0.000 1.142 165 R CA 1.783 57.872 56.100 -0.018 0.000 0.953 165 R CB -1.361 28.948 30.300 0.015 0.000 0.860 165 R HN 0.497 nan 8.270 nan 0.000 0.438 166 P HA -0.132 nan 4.420 nan 0.000 0.215 166 P C 1.435 178.740 177.300 0.009 0.000 1.157 166 P CA 1.132 64.237 63.100 0.009 0.000 0.868 166 P CB 0.018 31.719 31.700 0.003 0.000 0.788 167 V N -0.711 119.182 119.914 -0.036 0.000 2.343 167 V HA -0.283 3.794 4.120 -0.073 0.000 0.247 167 V C 2.542 178.598 176.094 -0.064 0.000 1.051 167 V CA 1.959 64.228 62.300 -0.053 0.000 1.036 167 V CB -1.543 30.197 31.823 -0.137 0.000 0.654 167 V HN 0.213 nan 8.190 nan 0.000 0.451 168 c N -0.238 118.284 118.600 -0.130 0.000 2.413 168 c HA -0.137 4.390 4.570 -0.073 0.000 0.276 168 c C 2.831 177.064 174.090 0.239 0.000 1.236 168 c CA 0.676 56.988 56.329 -0.028 0.000 1.735 168 c CB -0.971 41.494 42.510 -0.074 0.000 2.031 168 c HN 0.473 nan 8.230 nan 0.000 0.474 169 K N 0.922 121.425 120.400 0.172 0.000 2.032 169 K HA -0.129 4.147 4.320 -0.073 0.000 0.209 169 K C 1.292 177.982 176.600 0.149 0.000 1.048 169 K CA 1.519 57.907 56.287 0.169 0.000 0.927 169 K CB -0.795 31.770 32.500 0.108 0.000 0.712 169 K HN 0.488 nan 8.250 nan 0.000 0.441 170 D N 0.260 120.733 120.400 0.122 0.000 2.378 170 D HA -0.059 4.538 4.640 -0.073 0.000 0.227 170 D C 1.531 177.921 176.300 0.150 0.000 1.012 170 D CA 0.640 54.708 54.000 0.113 0.000 0.905 170 D CB 0.058 40.911 40.800 0.088 0.000 0.895 170 D HN 0.221 nan 8.370 nan 0.000 0.532 171 S N -1.849 113.981 115.700 0.216 0.000 2.524 171 S HA 0.078 4.504 4.470 -0.073 0.000 0.216 171 S C 0.939 175.677 174.600 0.230 0.000 0.987 171 S CA -0.139 58.218 58.200 0.262 0.000 0.909 171 S CB 0.638 64.100 63.200 0.436 0.000 0.781 171 S HN 0.076 nan 8.310 nan 0.000 0.521 172 T N 0.031 114.710 114.554 0.209 0.000 2.841 172 T HA 0.502 4.809 4.350 -0.073 0.000 0.296 172 T C -0.129 174.628 174.700 0.096 0.000 1.166 172 T CA -0.816 61.383 62.100 0.165 0.000 1.007 172 T CB 1.650 70.649 68.868 0.218 0.000 1.253 172 T HN 0.124 nan 8.240 nan 0.000 0.511 173 R N 0.844 121.373 120.500 0.049 0.000 2.290 173 R HA 0.305 4.601 4.340 -0.073 0.000 0.197 173 R C 0.567 176.846 176.300 -0.035 0.000 0.913 173 R CA -0.134 55.972 56.100 0.008 0.000 1.040 173 R CB 0.169 30.466 30.300 -0.005 0.000 0.992 173 R HN 0.461 nan 8.270 nan 0.000 0.500 174 I N 2.300 122.831 120.570 -0.065 0.000 2.692 174 I HA -0.006 4.120 4.170 -0.073 0.000 0.284 174 I C 0.854 176.906 176.117 -0.109 0.000 1.159 174 I CA 0.026 61.218 61.300 -0.180 0.000 1.423 174 I CB 0.336 38.079 38.000 -0.428 0.000 1.380 174 I HN 0.053 nan 8.210 nan 0.000 0.580 175 R N 6.598 127.019 120.500 -0.132 0.000 2.316 175 R HA 0.350 4.646 4.340 -0.073 0.000 0.314 175 R C -0.699 175.581 176.300 -0.033 0.000 1.069 175 R CA -0.288 55.772 56.100 -0.067 0.000 0.959 175 R CB 0.266 30.517 30.300 -0.082 0.000 0.987 175 R HN 0.505 nan 8.270 nan 0.000 0.446 176 I N 3.836 124.437 120.570 0.052 0.000 2.428 176 I HA 0.224 4.350 4.170 -0.073 0.000 0.296 176 I C 0.770 176.953 176.117 0.109 0.000 0.985 176 I CA -0.513 60.870 61.300 0.139 0.000 1.260 176 I CB 1.900 40.046 38.000 0.243 0.000 1.389 176 I HN 0.718 nan 8.210 nan 0.000 0.484 177 T N -0.879 113.754 114.554 0.131 0.000 2.910 177 T HA 0.288 4.595 4.350 -0.073 0.000 0.287 177 T C 0.365 175.133 174.700 0.113 0.000 1.050 177 T CA -0.770 61.382 62.100 0.087 0.000 1.011 177 T CB 1.693 70.590 68.868 0.049 0.000 1.195 177 T HN 0.463 nan 8.240 nan 0.000 0.540 178 D N 0.539 120.980 120.400 0.068 0.000 2.378 178 D HA -0.005 4.591 4.640 -0.073 0.000 0.227 178 D C 0.808 177.143 176.300 0.059 0.000 1.012 178 D CA 0.416 54.453 54.000 0.062 0.000 0.905 178 D CB -0.068 40.735 40.800 0.006 0.000 0.895 178 D HN 0.447 nan 8.370 nan 0.000 0.532 179 N N 0.389 119.135 118.700 0.077 0.000 2.314 179 N HA 0.080 4.777 4.740 -0.073 0.000 0.200 179 N C 0.374 176.017 175.510 0.222 0.000 1.135 179 N CA 0.207 53.315 53.050 0.096 0.000 0.835 179 N CB 0.485 38.986 38.487 0.024 0.000 0.989 179 N HN 0.372 nan 8.380 nan 0.000 0.478 180 M N -0.629 119.132 119.600 0.268 0.000 2.575 180 M HA 0.594 5.030 4.480 -0.073 0.000 0.284 180 M C -1.358 175.124 176.300 0.303 0.000 1.253 180 M CA -1.191 54.261 55.300 0.252 0.000 0.861 180 M CB 2.430 35.207 32.600 0.296 0.000 1.733 180 M HN -0.126 nan 8.290 nan 0.000 0.462 181 F N -0.111 119.880 119.950 0.069 0.000 2.645 181 F HA 0.903 5.386 4.527 -0.073 0.000 0.310 181 F C -1.041 174.584 175.800 -0.291 0.000 1.102 181 F CA -1.288 56.650 58.000 -0.103 0.000 0.952 181 F CB 0.909 39.792 39.000 -0.195 0.000 1.326 181 F HN 1.055 nan 8.300 nan 0.000 0.456 182 c N 1.806 120.228 118.600 -0.297 0.000 2.595 182 c HA 1.038 5.564 4.570 -0.073 0.000 0.338 182 c C -0.474 173.478 174.090 -0.230 0.000 1.219 182 c CA -0.037 55.892 56.329 -0.667 0.000 1.811 182 c CB 0.805 42.420 42.510 -1.492 0.000 2.313 182 c HN 1.644 nan 8.230 nan 0.000 0.499 183 A N 1.147 123.912 122.820 -0.092 0.000 2.547 183 A HA 0.702 4.979 4.320 -0.073 0.000 0.297 183 A C -1.489 176.199 177.584 0.173 0.000 1.056 183 A CA -0.477 51.585 52.037 0.042 0.000 0.688 183 A CB 0.561 19.612 19.000 0.085 0.000 1.282 183 A HN 0.920 nan 8.150 nan 0.000 0.400 184 Y N 1.292 121.687 120.300 0.159 0.000 2.304 184 Y HA 0.236 4.741 4.550 -0.074 0.000 0.327 184 Y C 1.516 177.483 175.900 0.112 0.000 1.209 184 Y CA 0.112 58.292 58.100 0.134 0.000 1.299 184 Y CB 1.280 39.781 38.460 0.068 0.000 1.249 184 Y HN 0.760 nan 8.280 nan 0.000 0.519 185 K N 1.585 122.188 120.400 0.338 0.000 2.418 185 K HA -0.010 4.266 4.320 -0.073 0.000 0.195 185 K C 0.067 176.742 176.600 0.125 0.000 1.035 185 K CA 0.212 56.635 56.287 0.228 0.000 1.003 185 K CB -0.022 32.620 32.500 0.237 0.000 0.793 185 K HN 0.606 nan 8.250 nan 0.000 0.494 186 K N 1.262 121.452 120.400 -0.350 0.000 2.315 186 K HA -0.280 3.996 4.320 -0.073 0.000 0.278 186 K C 0.141 176.563 176.600 -0.297 0.000 1.367 186 K CA 1.282 57.284 56.287 -0.476 0.000 1.203 186 K CB -0.182 31.735 32.500 -0.972 0.000 0.726 186 K HN 0.361 nan 8.250 nan 0.000 0.477 187 R N -0.713 119.761 120.500 -0.043 0.000 2.929 187 R HA 0.802 5.099 4.340 -0.073 0.000 0.259 187 R C -0.428 176.023 176.300 0.251 0.000 1.141 187 R CA -0.753 55.459 56.100 0.186 0.000 0.991 187 R CB 1.650 31.997 30.300 0.078 0.000 1.287 187 R HN 0.946 nan 8.270 nan 0.000 0.450 188 G N 0.128 109.037 108.800 0.182 0.000 2.316 188 G HA2 0.317 4.233 3.960 -0.073 0.000 0.468 188 G HA3 0.317 4.233 3.960 -0.073 0.000 0.468 188 G C -2.098 172.878 174.900 0.125 0.000 1.523 188 G CA -0.117 45.070 45.100 0.145 0.000 0.972 188 G HN 0.786 nan 8.290 nan 0.000 0.667 189 D N -0.980 119.485 120.400 0.108 0.000 2.807 189 D HA 0.718 5.314 4.640 -0.073 0.000 0.279 189 D C 0.151 176.516 176.300 0.109 0.000 1.247 189 D CA 0.643 54.711 54.000 0.114 0.000 0.749 189 D CB 1.320 42.167 40.800 0.078 0.000 1.264 189 D HN 1.295 nan 8.370 nan 0.000 0.421 190 A N -0.033 122.857 122.820 0.116 0.000 2.257 190 A HA 0.772 5.048 4.320 -0.073 0.000 0.289 190 A C 0.018 177.647 177.584 0.074 0.000 1.095 190 A CA -0.157 51.940 52.037 0.101 0.000 0.836 190 A CB 0.863 19.925 19.000 0.104 0.000 1.111 190 A HN 0.671 nan 8.150 nan 0.000 0.497 191 c N -1.172 117.475 118.600 0.079 0.000 3.275 191 c HA 0.553 5.079 4.570 -0.073 0.000 0.373 191 c C -0.112 174.034 174.090 0.094 0.000 1.934 191 c CA -0.466 55.909 56.329 0.078 0.000 1.228 191 c CB 0.805 43.357 42.510 0.070 0.000 2.317 191 c HN 1.010 nan 8.230 nan 0.000 0.437 192 E N -0.005 120.250 120.200 0.091 0.000 2.480 192 E HA 0.371 4.677 4.350 -0.073 0.000 0.258 192 E C 0.935 177.604 176.600 0.114 0.000 0.984 192 E CA 1.438 57.900 56.400 0.103 0.000 0.930 192 E CB -0.010 29.741 29.700 0.085 0.000 0.936 192 E HN 1.271 nan 8.360 nan 0.000 0.466 193 G N 4.547 113.426 108.800 0.131 0.000 2.232 193 G HA2 -0.227 3.690 3.960 -0.073 0.000 0.226 193 G HA3 -0.227 3.690 3.960 -0.073 0.000 0.226 193 G C 0.644 175.644 174.900 0.166 0.000 0.996 193 G CA 0.227 45.413 45.100 0.144 0.000 0.626 193 G HN 0.657 nan 8.290 nan 0.000 0.509 194 D N 1.093 121.583 120.400 0.150 0.000 2.333 194 D HA 0.188 4.785 4.640 -0.073 0.000 0.208 194 D C 1.482 177.872 176.300 0.150 0.000 0.984 194 D CA 0.792 54.878 54.000 0.144 0.000 0.873 194 D CB 0.037 40.908 40.800 0.118 0.000 0.935 194 D HN 0.384 nan 8.370 nan 0.000 0.521 195 S N -0.481 115.316 115.700 0.161 0.000 2.561 195 S HA 0.251 4.677 4.470 -0.073 0.000 0.294 195 S C 1.617 176.278 174.600 0.102 0.000 1.294 195 S CA 0.867 59.172 58.200 0.174 0.000 1.055 195 S CB 0.800 64.149 63.200 0.249 0.000 0.819 195 S HN 0.477 nan 8.310 nan 0.000 0.503 196 G N 1.768 110.627 108.800 0.100 0.000 2.253 196 G HA2 -0.207 3.710 3.960 -0.073 0.000 0.251 196 G HA3 -0.207 3.710 3.960 -0.073 0.000 0.251 196 G C 0.459 175.452 174.900 0.156 0.000 0.998 196 G CA 0.077 45.233 45.100 0.094 0.000 0.621 196 G HN 1.166 nan 8.290 nan 0.000 0.524 197 G N 0.942 109.846 108.800 0.173 0.000 2.634 197 G HA2 0.561 4.478 3.960 -0.073 0.000 0.255 197 G HA3 0.561 4.478 3.960 -0.073 0.000 0.255 197 G C -1.951 173.087 174.900 0.229 0.000 1.205 197 G CA -0.100 45.113 45.100 0.188 0.000 0.884 197 G HN 0.407 nan 8.290 nan 0.000 0.549 198 P HA 0.317 nan 4.420 nan 0.000 0.290 198 P C -1.482 175.986 177.300 0.281 0.000 1.275 198 P CA -0.559 62.695 63.100 0.256 0.000 0.841 198 P CB 1.597 33.434 31.700 0.228 0.000 1.042 199 F N 4.554 124.595 119.950 0.153 0.000 2.375 199 F HA 0.410 4.893 4.527 -0.072 0.000 0.361 199 F C -0.505 175.360 175.800 0.108 0.000 1.117 199 F CA -0.621 57.422 58.000 0.072 0.000 1.037 199 F CB 0.862 39.823 39.000 -0.066 0.000 1.192 199 F HN 0.179 nan 8.300 nan 0.000 0.452 200 V N 4.133 124.018 119.914 -0.049 0.000 3.019 200 V HA 0.715 4.792 4.120 -0.073 0.000 0.317 200 V C -0.707 175.451 176.094 0.107 0.000 1.094 200 V CA -0.964 61.410 62.300 0.125 0.000 1.000 200 V CB 2.110 34.060 31.823 0.211 0.000 1.060 200 V HN 0.845 nan 8.190 nan 0.000 0.443 201 M N 2.176 121.903 119.600 0.212 0.000 2.446 201 M HA 0.519 4.955 4.480 -0.073 0.000 0.294 201 M C -0.959 175.273 176.300 -0.113 0.000 1.158 201 M CA -0.535 54.800 55.300 0.058 0.000 0.899 201 M CB 2.753 35.380 32.600 0.046 0.000 1.687 201 M HN 0.795 nan 8.290 nan 0.000 0.455 202 K N 1.378 121.441 120.400 -0.561 0.000 2.253 202 K HA 0.367 4.643 4.320 -0.073 0.000 0.277 202 K C 0.292 176.649 176.600 -0.405 0.000 1.053 202 K CA -0.142 55.597 56.287 -0.912 0.000 0.892 202 K CB 1.456 32.991 32.500 -1.607 0.000 1.102 202 K HN 0.753 nan 8.250 nan 0.000 0.469 203 S N 3.912 119.501 115.700 -0.184 0.000 2.159 203 S HA -0.187 4.239 4.470 -0.073 0.000 0.163 203 S C 0.828 175.349 174.600 -0.132 0.000 1.394 203 S CA 1.340 59.486 58.200 -0.090 0.000 2.434 203 S CB -0.438 62.797 63.200 0.058 0.000 0.341 203 S HN 1.032 nan 8.310 nan 0.000 0.348 204 N N 0.526 119.226 118.700 -0.000 0.000 2.231 204 N HA -0.373 4.324 4.740 -0.073 0.000 0.232 204 N C -0.211 175.299 175.510 0.001 0.000 1.357 204 N CA 1.150 54.210 53.050 0.018 0.000 0.795 204 N CB -1.690 36.832 38.487 0.058 0.000 1.266 204 N HN 0.660 nan 8.380 nan 0.000 0.616 205 N N -1.104 117.572 118.700 -0.041 0.000 2.693 205 N HA -0.192 4.505 4.740 -0.073 0.000 0.249 205 N C -0.843 174.602 175.510 -0.108 0.000 1.119 205 N CA 1.416 54.409 53.050 -0.094 0.000 0.717 205 N CB -0.668 37.787 38.487 -0.053 0.000 1.071 205 N HN 0.583 nan 8.380 nan 0.000 0.555 206 R N -0.908 119.539 120.500 -0.088 0.000 2.668 206 R HA 0.428 4.724 4.340 -0.073 0.000 0.279 206 R C -0.508 175.643 176.300 -0.247 0.000 0.976 206 R CA -0.643 55.383 56.100 -0.123 0.000 0.978 206 R CB 0.798 30.988 30.300 -0.183 0.000 1.133 206 R HN 0.121 nan 8.270 nan 0.000 0.484 207 W N 1.693 122.844 121.300 -0.249 0.000 2.316 207 W HA 0.267 4.887 4.660 -0.066 0.000 0.311 207 W C -0.463 175.723 176.519 -0.556 0.000 1.217 207 W CA 0.135 57.307 57.345 -0.289 0.000 1.199 207 W CB 0.508 29.779 29.460 -0.316 0.000 1.202 207 W HN 0.394 nan 8.180 nan 0.000 0.528 208 Y N 1.251 121.546 120.300 -0.009 0.000 2.409 208 Y HA 0.211 4.719 4.550 -0.072 0.000 0.343 208 Y C 0.121 176.012 175.900 -0.015 0.000 0.973 208 Y CA -1.338 56.732 58.100 -0.049 0.000 1.064 208 Y CB 1.862 40.304 38.460 -0.030 0.000 1.207 208 Y HN 0.304 nan 8.280 nan 0.000 0.452 209 Q N 3.606 123.468 119.800 0.103 0.000 2.377 209 Q HA 0.205 4.501 4.340 -0.073 0.000 0.249 209 Q C 0.013 176.154 176.000 0.235 0.000 1.005 209 Q CA -0.398 55.486 55.803 0.135 0.000 0.912 209 Q CB 0.615 29.395 28.738 0.069 0.000 1.223 209 Q HN 0.764 nan 8.270 nan 0.000 0.459 210 M N 1.913 121.694 119.600 0.302 0.000 2.476 210 M HA 0.266 4.702 4.480 -0.073 0.000 0.262 210 M C 0.729 177.235 176.300 0.344 0.000 1.111 210 M CA 0.529 55.983 55.300 0.256 0.000 1.127 210 M CB 0.102 32.799 32.600 0.161 0.000 1.376 210 M HN 0.573 nan 8.290 nan 0.000 0.465 211 G N 0.154 109.214 108.800 0.433 0.000 2.708 211 G HA2 0.722 4.639 3.960 -0.073 0.000 0.289 211 G HA3 0.722 4.639 3.960 -0.073 0.000 0.289 211 G C -1.508 173.592 174.900 0.334 0.000 1.416 211 G CA -0.625 44.683 45.100 0.348 0.000 0.829 211 G HN 0.123 nan 8.290 nan 0.000 0.480 212 I N 0.718 121.450 120.570 0.271 0.000 2.466 212 I HA 0.254 4.380 4.170 -0.073 0.000 0.289 212 I C 0.013 176.277 176.117 0.246 0.000 1.026 212 I CA -1.052 60.407 61.300 0.265 0.000 1.078 212 I CB 2.294 40.414 38.000 0.200 0.000 1.249 212 I HN 0.142 nan 8.210 nan 0.000 0.429 213 V N 5.255 125.331 119.914 0.271 0.000 2.506 213 V HA -0.065 4.012 4.120 -0.073 0.000 0.296 213 V C 0.894 177.010 176.094 0.036 0.000 1.004 213 V CA 0.790 63.122 62.300 0.054 0.000 1.150 213 V CB 0.592 32.497 31.823 0.136 0.000 0.911 213 V HN 0.979 nan 8.190 nan 0.000 0.476 214 S N 5.304 120.929 115.700 -0.126 0.000 2.998 214 S HA 0.347 4.774 4.470 -0.073 0.000 0.208 214 S C 0.023 174.712 174.600 0.148 0.000 0.876 214 S CA -0.016 58.253 58.200 0.116 0.000 0.836 214 S CB 0.524 63.806 63.200 0.136 0.000 0.817 214 S HN 0.875 nan 8.310 nan 0.000 0.631 215 W N 0.048 121.277 121.300 -0.117 0.000 3.025 215 W HA 0.674 5.290 4.660 -0.073 0.000 0.343 215 W C -0.606 175.900 176.519 -0.022 0.000 1.246 215 W CA -0.684 56.595 57.345 -0.110 0.000 1.178 215 W CB 0.465 29.832 29.460 -0.156 0.000 1.463 215 W HN 0.560 nan 8.180 nan 0.000 0.578 216 G N 0.419 109.415 108.800 0.326 0.000 2.547 216 G HA2 0.447 4.364 3.960 -0.073 0.000 0.291 216 G HA3 0.447 4.364 3.960 -0.073 0.000 0.291 216 G C -1.874 173.194 174.900 0.280 0.000 1.471 216 G CA -0.858 44.379 45.100 0.227 0.000 0.798 216 G HN 0.498 nan 8.290 nan 0.000 0.504 220 c N 0.744 119.373 118.600 0.048 0.000 3.114 220 c HA 0.797 5.324 4.570 -0.073 0.000 0.215 220 c C 0.265 174.376 174.090 0.035 0.000 1.759 220 c CA -0.529 55.828 56.329 0.046 0.000 1.455 220 c CB -1.585 40.955 42.510 0.050 0.000 2.528 220 c HN 0.580 nan 8.230 nan 0.000 0.511 221 R N 0.391 120.884 120.500 -0.011 0.000 3.329 221 R HA 0.145 4.442 4.340 -0.073 0.000 0.251 221 R C -2.008 174.258 176.300 -0.057 0.000 1.023 221 R CA -0.663 55.427 56.100 -0.017 0.000 1.009 221 R CB 0.780 31.080 30.300 -0.001 0.000 1.250 221 R HN 0.245 nan 8.270 nan 0.000 0.518 222 D N 0.664 121.039 120.400 -0.042 0.000 2.455 222 D HA 0.184 4.780 4.640 -0.073 0.000 0.241 222 D C 1.411 177.661 176.300 -0.082 0.000 1.138 222 D CA 2.058 56.022 54.000 -0.061 0.000 0.877 222 D CB 1.083 41.869 40.800 -0.024 0.000 1.187 222 D HN 0.787 nan 8.370 nan 0.000 0.451 223 G N 1.463 110.178 108.800 -0.142 0.000 2.205 223 G HA2 -0.250 3.667 3.960 -0.073 0.000 0.261 223 G HA3 -0.250 3.667 3.960 -0.073 0.000 0.261 223 G C 0.460 175.252 174.900 -0.180 0.000 0.980 223 G CA 0.282 45.317 45.100 -0.108 0.000 0.632 223 G HN 0.431 nan 8.290 nan 0.000 0.533 224 K N -0.507 119.720 120.400 -0.289 0.000 2.185 224 K HA 0.795 5.072 4.320 -0.073 0.000 0.240 224 K C -0.781 175.517 176.600 -0.503 0.000 0.983 224 K CA -0.586 55.590 56.287 -0.185 0.000 0.873 224 K CB 1.503 33.990 32.500 -0.021 0.000 1.118 224 K HN 0.236 nan 8.250 nan 0.000 0.441 225 Y N -1.709 118.626 120.300 0.058 0.000 2.588 225 Y HA 0.419 4.926 4.550 -0.073 0.000 0.343 225 Y C 0.636 176.461 175.900 -0.125 0.000 1.065 225 Y CA -1.163 56.899 58.100 -0.063 0.000 1.038 225 Y CB 1.876 40.215 38.460 -0.203 0.000 1.297 225 Y HN 0.679 nan 8.280 nan 0.000 0.467 226 G N 0.789 109.584 108.800 -0.008 0.000 2.420 226 G HA2 0.505 4.421 3.960 -0.073 0.000 0.284 226 G HA3 0.505 4.421 3.960 -0.073 0.000 0.284 226 G C -1.587 172.984 174.900 -0.548 0.000 1.177 226 G CA -0.177 44.807 45.100 -0.193 0.000 0.841 226 G HN 0.299 nan 8.290 nan 0.000 0.527 227 F N 0.347 119.736 119.950 -0.936 0.000 2.469 227 F HA 0.547 5.030 4.527 -0.073 0.000 0.332 227 F C -0.532 174.612 175.800 -1.095 0.000 1.103 227 F CA -0.511 56.871 58.000 -1.029 0.000 0.979 227 F CB 2.087 40.069 39.000 -1.698 0.000 1.137 227 F HN 0.318 nan 8.300 nan 0.000 0.463 228 Y N 0.071 119.962 120.300 -0.681 0.000 2.462 228 Y HA 0.413 4.919 4.550 -0.074 0.000 0.346 228 Y C 0.238 175.827 175.900 -0.517 0.000 0.976 228 Y CA -1.461 56.233 58.100 -0.677 0.000 1.044 228 Y CB 1.571 39.328 38.460 -1.172 0.000 1.230 228 Y HN 0.413 nan 8.280 nan 0.000 0.455 229 T N 2.786 117.312 114.554 -0.046 0.000 2.888 229 T HA -0.054 4.252 4.350 -0.073 0.000 0.301 229 T C -0.141 174.662 174.700 0.171 0.000 1.001 229 T CA -0.009 62.145 62.100 0.090 0.000 1.147 229 T CB -0.190 68.761 68.868 0.137 0.000 0.931 229 T HN 0.464 nan 8.240 nan 0.000 0.541 230 H N 4.575 123.745 119.070 0.167 0.000 3.157 230 H HA 0.154 4.666 4.556 -0.072 0.000 0.260 230 H C 1.059 176.524 175.328 0.230 0.000 1.232 230 H CA -0.569 55.661 56.048 0.302 0.000 1.488 230 H CB -0.139 29.786 29.762 0.272 0.000 1.548 230 H HN 0.395 nan 8.280 nan 0.000 0.487 231 V N 5.948 126.113 119.914 0.418 0.000 2.282 231 V HA -0.313 3.763 4.120 -0.073 0.000 0.249 231 V C 2.238 178.543 176.094 0.350 0.000 1.057 231 V CA 2.053 64.558 62.300 0.341 0.000 1.032 231 V CB -0.924 31.075 31.823 0.293 0.000 0.645 231 V HN 0.617 nan 8.190 nan 0.000 0.447 232 F N 1.249 121.407 119.950 0.347 0.000 2.126 232 F HA -0.162 4.321 4.527 -0.073 0.000 0.299 232 F C 2.569 178.469 175.800 0.167 0.000 1.096 232 F CA 1.606 59.753 58.000 0.245 0.000 1.255 232 F CB -0.347 38.795 39.000 0.236 0.000 0.997 232 F HN -0.039 nan 8.300 nan 0.000 0.479 233 R N 0.449 120.900 120.500 -0.081 0.000 2.159 233 R HA -0.068 4.228 4.340 -0.073 0.000 0.237 233 R C 1.705 177.885 176.300 -0.200 0.000 1.131 233 R CA 1.219 57.126 56.100 -0.323 0.000 0.982 233 R CB -0.756 29.329 30.300 -0.359 0.000 0.868 233 R HN 0.393 nan 8.270 nan 0.000 0.453 234 L N -0.025 121.173 121.223 -0.042 0.000 2.769 234 L HA 0.194 4.491 4.340 -0.073 0.000 0.240 234 L C 1.924 178.883 176.870 0.149 0.000 1.163 234 L CA -0.119 54.775 54.840 0.089 0.000 0.962 234 L CB 0.106 42.254 42.059 0.149 0.000 1.258 234 L HN -0.035 nan 8.230 nan 0.000 0.513 235 K N 1.203 121.586 120.400 -0.028 0.000 2.148 235 K HA -0.137 4.139 4.320 -0.073 0.000 0.204 235 K C 1.796 178.393 176.600 -0.006 0.000 1.050 235 K CA 1.140 57.425 56.287 -0.004 0.000 0.942 235 K CB 0.240 32.705 32.500 -0.059 0.000 0.724 235 K HN 0.266 nan 8.250 nan 0.000 0.446 236 K N -0.445 119.939 120.400 -0.027 0.000 2.044 236 K HA -0.223 4.053 4.320 -0.073 0.000 0.210 236 K C 1.869 178.505 176.600 0.061 0.000 1.049 236 K CA 1.907 58.197 56.287 0.003 0.000 0.927 236 K CB -0.420 32.087 32.500 0.012 0.000 0.713 236 K HN 0.303 nan 8.250 nan 0.000 0.443 237 W N 2.116 123.406 121.300 -0.017 0.000 2.355 237 W HA -0.110 4.505 4.660 -0.074 0.000 0.309 237 W C 1.664 178.154 176.519 -0.049 0.000 1.206 237 W CA 1.232 58.569 57.345 -0.014 0.000 1.284 237 W CB -0.287 29.217 29.460 0.073 0.000 1.145 237 W HN -0.085 nan 8.180 nan 0.000 0.502 238 I N 0.694 121.208 120.570 -0.094 0.000 2.118 238 I HA -0.427 3.700 4.170 -0.073 0.000 0.241 238 I C 2.579 178.423 176.117 -0.456 0.000 1.070 238 I CA 2.017 63.093 61.300 -0.374 0.000 1.327 238 I CB -0.911 37.045 38.000 -0.074 0.000 1.034 238 I HN 0.133 nan 8.210 nan 0.000 0.405 239 Q N 0.573 120.213 119.800 -0.266 0.000 2.030 239 Q HA -0.289 4.008 4.340 -0.073 0.000 0.204 239 Q C 2.266 178.085 176.000 -0.302 0.000 0.986 239 Q CA 1.852 57.507 55.803 -0.246 0.000 0.843 239 Q CB -0.272 28.386 28.738 -0.133 0.000 0.904 239 Q HN 0.399 nan 8.270 nan 0.000 0.420 240 K N 0.506 120.738 120.400 -0.280 0.000 2.020 240 K HA -0.206 4.071 4.320 -0.073 0.000 0.212 240 K C 2.015 178.396 176.600 -0.365 0.000 1.050 240 K CA 1.707 57.834 56.287 -0.267 0.000 0.929 240 K CB -0.132 32.251 32.500 -0.194 0.000 0.714 240 K HN 0.032 nan 8.250 nan 0.000 0.443 241 V N 1.551 121.123 119.914 -0.570 0.000 2.295 241 V HA -0.274 3.802 4.120 -0.073 0.000 0.246 241 V C 2.330 178.079 176.094 -0.575 0.000 1.049 241 V CA 1.932 63.882 62.300 -0.585 0.000 1.024 241 V CB -0.360 30.844 31.823 -1.032 0.000 0.648 241 V HN 0.352 nan 8.190 nan 0.000 0.447 242 I N 1.418 121.519 120.570 -0.782 0.000 2.179 242 I HA -0.251 3.876 4.170 -0.073 0.000 0.242 242 I C 2.213 178.117 176.117 -0.355 0.000 1.088 242 I CA 2.194 62.981 61.300 -0.855 0.000 1.357 242 I CB -0.593 36.876 38.000 -0.884 0.000 1.051 242 I HN 0.537 nan 8.210 nan 0.000 0.409 243 D N -0.394 119.839 120.400 -0.279 0.000 2.347 243 D HA -0.194 4.402 4.640 -0.073 0.000 0.215 243 D C 1.905 178.108 176.300 -0.160 0.000 0.976 243 D CA 0.484 54.386 54.000 -0.162 0.000 0.884 243 D CB -0.271 40.444 40.800 -0.140 0.000 0.915 243 D HN 0.426 nan 8.370 nan 0.000 0.526 244 Q N -0.980 118.676 119.800 -0.241 0.000 2.134 244 Q HA 0.046 4.343 4.340 -0.073 0.000 0.195 244 Q C 1.049 176.800 176.000 -0.415 0.000 0.958 244 Q CA 0.715 56.292 55.803 -0.376 0.000 0.840 244 Q CB 0.013 28.415 28.738 -0.560 0.000 0.918 244 Q HN 0.329 nan 8.270 nan 0.000 0.467 245 F N -0.191 119.726 119.950 -0.056 0.000 2.505 245 F HA 0.307 4.790 4.527 -0.072 0.000 0.289 245 F C 1.380 177.296 175.800 0.193 0.000 1.101 245 F CA 0.169 58.214 58.000 0.076 0.000 1.446 245 F CB 0.079 39.124 39.000 0.075 0.000 1.123 245 F HN 0.081 nan 8.300 nan 0.000 0.564 246 G N 0.000 109.072 108.800 0.453 0.000 5.446 246 G HA2 0.000 3.916 3.960 -0.073 0.000 0.244 246 G HA3 0.000 3.916 3.960 -0.073 0.000 0.244 246 G CA 0.000 45.411 45.100 0.518 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925