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 1mh0_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGLRPLFEKK SLEIXIVEGS DAEIGMSPWQ VMLFRSPQEL LcGASLISDR DATA SEQUENCE WVLTAAHcLT ENDLLVRIGK HSRTRYANIE KISMLEKIYI HPRYNWENLD DATA SEQUENCE RDIALMKLKK PVAFSDYIHP VcLPDRETLL QAGYKGRVTG WGNLKETXXG DATA SEQUENCE QPSVLQVVNL PIVERPVcKD STRIRITDNM FcAYKKRGDA cEGDSGGPFV DATA SEQUENCE MKSNNRWYQM GIVSWGEXGc RDGKYGFYTH VFRLKKWIQK VIDQF 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 0.000 174.094 174.090 0.007 0.000 1.270 1 c CA 0.000 56.290 56.329 -0.064 0.000 1.963 1 c CB 0.000 42.423 42.510 -0.145 0.000 2.134 2 G N 0.790 109.599 108.800 0.014 0.000 2.228 2 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.270 2 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.270 2 G C -0.104 175.022 174.900 0.376 0.000 0.976 2 G CA 0.832 45.995 45.100 0.104 0.000 0.636 2 G HN 1.411 nan 8.290 nan 0.000 0.542 3 L N 1.564 122.992 121.223 0.342 0.000 2.287 3 L HA 0.392 4.730 4.340 -0.002 0.000 0.280 3 L C 0.954 177.924 176.870 0.168 0.000 1.055 3 L CA -0.849 54.156 54.840 0.275 0.000 0.863 3 L CB 0.786 42.943 42.059 0.163 0.000 1.245 3 L HN 0.122 nan 8.230 nan 0.000 0.432 4 R N 3.950 124.599 120.500 0.248 0.000 2.538 4 R HA 0.024 4.363 4.340 -0.002 0.000 0.282 4 R C -1.286 175.001 176.300 -0.022 0.000 1.009 4 R CA -1.183 54.970 56.100 0.088 0.000 1.063 4 R CB 0.466 30.855 30.300 0.148 0.000 0.945 4 R HN 0.357 nan 8.270 nan 0.000 0.414 5 P HA -0.165 nan 4.420 nan 0.000 0.214 5 P C 0.733 177.934 177.300 -0.165 0.000 1.163 5 P CA 1.208 64.188 63.100 -0.200 0.000 0.883 5 P CB 0.147 31.686 31.700 -0.269 0.000 0.788 6 L N -2.504 118.604 121.223 -0.192 0.000 2.693 6 L HA 0.126 4.465 4.340 -0.002 0.000 0.242 6 L C 1.349 177.828 176.870 -0.653 0.000 1.157 6 L CA 1.096 55.716 54.840 -0.367 0.000 0.929 6 L CB -1.222 40.589 42.059 -0.413 0.000 1.103 6 L HN -0.120 nan 8.230 nan 0.000 0.430 7 F N -2.222 117.696 119.950 -0.054 0.000 1.921 7 F HA 0.126 4.652 4.527 -0.002 0.000 0.221 7 F C 1.988 177.806 175.800 0.030 0.000 1.250 7 F CA -0.324 57.678 58.000 0.003 0.000 1.296 7 F CB -0.178 38.844 39.000 0.037 0.000 1.897 7 F HN -0.254 nan 8.300 nan 0.000 0.209 8 E N 1.070 121.453 120.200 0.305 0.000 2.048 8 E HA -0.226 4.122 4.350 -0.002 0.000 0.202 8 E C 1.785 178.441 176.600 0.094 0.000 1.021 8 E CA 1.757 58.272 56.400 0.192 0.000 0.825 8 E CB -0.282 29.546 29.700 0.213 0.000 0.756 8 E HN 0.038 nan 8.360 nan 0.000 0.454 9 K N 0.582 121.014 120.400 0.052 0.000 2.160 9 K HA -0.101 4.218 4.320 -0.002 0.000 0.206 9 K C 1.015 177.605 176.600 -0.016 0.000 1.047 9 K CA 1.286 57.573 56.287 -0.001 0.000 0.930 9 K CB 0.051 32.520 32.500 -0.051 0.000 0.720 9 K HN 0.022 nan 8.250 nan 0.000 0.450 10 K N -0.019 120.364 120.400 -0.029 0.000 2.493 10 K HA 0.181 4.500 4.320 -0.002 0.000 0.207 10 K C -0.522 176.065 176.600 -0.022 0.000 1.033 10 K CA 0.078 56.333 56.287 -0.053 0.000 1.161 10 K CB 0.565 32.993 32.500 -0.120 0.000 0.873 10 K HN -0.073 nan 8.250 nan 0.000 0.491 11 S N 1.313 117.025 115.700 0.020 0.000 3.477 11 S HA -0.167 4.302 4.470 -0.002 0.000 0.371 11 S C -0.180 174.451 174.600 0.051 0.000 0.965 11 S CA 0.638 58.862 58.200 0.040 0.000 1.239 11 S CB -1.393 61.819 63.200 0.020 0.000 0.918 11 S HN 0.345 nan 8.310 nan 0.000 0.498 12 L N -0.218 121.061 121.223 0.093 0.000 2.309 12 L HA 0.684 5.023 4.340 -0.002 0.000 0.261 12 L C 0.567 177.630 176.870 0.322 0.000 1.021 12 L CA -1.008 53.909 54.840 0.129 0.000 0.823 12 L CB 1.705 43.757 42.059 -0.011 0.000 1.366 12 L HN 0.223 nan 8.230 nan 0.000 0.423 13 E N 0.025 120.421 120.200 0.326 0.000 2.469 13 E HA 0.547 4.896 4.350 -0.002 0.000 0.237 13 E C -0.366 176.439 176.600 0.341 0.000 0.840 13 E CA -1.162 55.430 56.400 0.320 0.000 0.894 13 E CB 1.809 31.607 29.700 0.163 0.000 1.681 13 E HN 0.338 nan 8.360 nan 0.000 0.401 17 V N 3.362 123.311 119.914 0.059 0.000 2.498 17 V HA 0.615 4.734 4.120 -0.002 0.000 0.279 17 V C 0.916 177.044 176.094 0.057 0.000 1.048 17 V CA -0.002 62.330 62.300 0.054 0.000 0.967 17 V CB 1.311 33.167 31.823 0.055 0.000 0.988 17 V HN 0.769 nan 8.190 nan 0.000 0.473 18 E N 2.135 122.361 120.200 0.044 0.000 2.416 18 E HA -0.166 4.183 4.350 -0.002 0.000 0.249 18 E C 0.490 177.117 176.600 0.045 0.000 1.124 18 E CA 1.106 57.530 56.400 0.041 0.000 0.732 18 E CB -1.466 28.262 29.700 0.046 0.000 1.286 18 E HN 1.250 nan 8.360 nan 0.000 0.394 19 G N -0.245 108.575 108.800 0.033 0.000 3.019 19 G HA2 0.754 4.713 3.960 -0.002 0.000 0.152 19 G HA3 0.754 4.713 3.960 -0.002 0.000 0.152 19 G C -0.185 174.721 174.900 0.010 0.000 1.320 19 G CA 0.408 45.522 45.100 0.024 0.000 1.013 19 G HN 0.552 nan 8.290 nan 0.000 0.593 20 S N -0.967 114.729 115.700 -0.007 0.000 2.567 20 S HA 0.382 4.851 4.470 -0.002 0.000 0.270 20 S C -2.108 172.475 174.600 -0.029 0.000 1.152 20 S CA -0.872 57.322 58.200 -0.009 0.000 0.835 20 S CB 1.798 64.998 63.200 -0.000 0.000 1.115 20 S HN 0.347 nan 8.310 nan 0.000 0.459 21 D N 2.095 122.485 120.400 -0.018 0.000 2.412 21 D HA 0.470 5.109 4.640 -0.002 0.000 0.257 21 D C 0.943 177.227 176.300 -0.026 0.000 1.217 21 D CA 0.525 54.508 54.000 -0.029 0.000 0.897 21 D CB 0.604 41.411 40.800 0.013 0.000 1.132 21 D HN 0.874 nan 8.370 nan 0.000 0.493 22 A N 3.566 126.338 122.820 -0.080 0.000 2.455 22 A HA 0.108 4.427 4.320 -0.002 0.000 0.244 22 A C 0.553 178.168 177.584 0.051 0.000 1.099 22 A CA -0.041 51.953 52.037 -0.071 0.000 0.786 22 A CB 0.286 19.189 19.000 -0.162 0.000 1.051 22 A HN 0.569 nan 8.150 nan 0.000 0.508 23 E N -0.419 119.820 120.200 0.064 0.000 2.222 23 E HA 0.435 4.784 4.350 -0.002 0.000 0.272 23 E C -1.003 175.707 176.600 0.183 0.000 0.982 23 E CA -0.904 55.586 56.400 0.151 0.000 0.842 23 E CB 1.141 30.951 29.700 0.183 0.000 1.144 23 E HN 0.450 nan 8.360 nan 0.000 0.397 24 I N 2.152 122.794 120.570 0.120 0.000 2.906 24 I HA -0.078 4.091 4.170 -0.002 0.000 0.301 24 I C 1.490 177.714 176.117 0.178 0.000 1.221 24 I CA 1.530 62.863 61.300 0.054 0.000 1.435 24 I CB -0.558 37.410 38.000 -0.053 0.000 1.345 24 I HN 0.859 nan 8.210 nan 0.000 0.558 25 G N 5.236 114.144 108.800 0.181 0.000 2.233 25 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.270 25 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.270 25 G C 0.818 175.768 174.900 0.084 0.000 1.011 25 G CA 0.759 45.938 45.100 0.132 0.000 0.762 25 G HN 0.842 nan 8.290 nan 0.000 0.511 26 M N -2.078 117.508 119.600 -0.022 0.000 2.556 26 M HA 0.574 5.053 4.480 -0.002 0.000 0.245 26 M C 1.082 176.956 176.300 -0.710 0.000 1.128 26 M CA 1.462 56.533 55.300 -0.382 0.000 1.069 26 M CB 0.656 33.003 32.600 -0.421 0.000 1.469 26 M HN 0.244 nan 8.290 nan 0.000 0.494 27 S N 1.529 116.812 115.700 -0.695 0.000 2.472 27 S HA 0.345 4.814 4.470 -0.002 0.000 0.191 27 S C -1.878 172.087 174.600 -1.059 0.000 1.244 27 S CA -1.212 56.328 58.200 -1.101 0.000 1.227 27 S CB 0.419 63.237 63.200 -0.637 0.000 1.381 27 S HN 0.219 nan 8.310 nan 0.000 0.394 28 P HA -0.085 nan 4.420 nan 0.000 0.218 28 P C 1.066 178.185 177.300 -0.303 0.000 1.146 28 P CA 1.146 63.964 63.100 -0.471 0.000 0.813 28 P CB -0.273 31.247 31.700 -0.300 0.000 0.778 29 W N -0.135 121.156 121.300 -0.015 0.000 2.905 29 W HA 0.300 4.959 4.660 -0.002 0.000 0.251 29 W C 0.852 177.394 176.519 0.037 0.000 1.305 29 W CA -0.620 56.722 57.345 -0.004 0.000 1.465 29 W CB -1.844 27.595 29.460 -0.036 0.000 1.122 29 W HN -0.119 nan 8.180 nan 0.000 0.659 30 Q N 2.107 121.910 119.800 0.006 0.000 2.333 30 Q HA 0.235 4.574 4.340 -0.002 0.000 0.299 30 Q C -0.600 175.539 176.000 0.232 0.000 1.067 30 Q CA 0.627 56.500 55.803 0.116 0.000 0.943 30 Q CB 0.759 29.427 28.738 -0.116 0.000 1.233 30 Q HN 0.144 nan 8.270 nan 0.000 0.401 31 V N 4.353 124.448 119.914 0.301 0.000 3.130 31 V HA 0.516 4.635 4.120 -0.002 0.000 0.310 31 V C -0.746 175.583 176.094 0.392 0.000 1.158 31 V CA -0.984 61.502 62.300 0.310 0.000 1.029 31 V CB 2.253 34.213 31.823 0.230 0.000 1.057 31 V HN 0.942 nan 8.190 nan 0.000 0.436 32 M N 2.895 122.647 119.600 0.252 0.000 2.142 32 M HA 0.548 5.027 4.480 -0.002 0.000 0.299 32 M C -1.770 174.614 176.300 0.140 0.000 0.960 32 M CA -0.569 54.834 55.300 0.171 0.000 0.920 32 M CB 1.404 33.912 32.600 -0.153 0.000 1.541 32 M HN 0.574 nan 8.290 nan 0.000 0.429 33 L N 5.241 126.563 121.223 0.165 0.000 2.313 33 L HA 0.365 4.704 4.340 -0.002 0.000 0.282 33 L C -1.232 175.758 176.870 0.202 0.000 1.092 33 L CA -0.083 54.845 54.840 0.147 0.000 0.831 33 L CB 0.592 42.712 42.059 0.102 0.000 1.159 33 L HN 0.614 nan 8.230 nan 0.000 0.442 34 F N 4.630 124.568 119.950 -0.020 0.000 2.508 34 F HA 0.522 5.048 4.527 -0.001 0.000 0.325 34 F C 0.332 176.111 175.800 -0.035 0.000 1.090 34 F CA -0.659 57.316 58.000 -0.042 0.000 0.945 34 F CB 1.482 40.444 39.000 -0.063 0.000 1.156 34 F HN 0.397 nan 8.300 nan 0.000 0.463 35 R N 1.313 121.519 120.500 -0.490 0.000 2.603 35 R HA 0.465 4.804 4.340 -0.002 0.000 0.225 35 R C -0.476 175.579 176.300 -0.408 0.000 1.300 35 R CA -0.657 55.235 56.100 -0.346 0.000 1.075 35 R CB 1.148 31.268 30.300 -0.300 0.000 1.663 35 R HN 0.625 nan 8.270 nan 0.000 0.546 36 S N 1.787 117.413 115.700 -0.124 0.000 2.481 36 S HA 0.167 4.636 4.470 -0.002 0.000 0.282 36 S C -1.831 172.705 174.600 -0.106 0.000 1.243 36 S CA -1.341 56.795 58.200 -0.106 0.000 1.078 36 S CB 0.306 63.465 63.200 -0.068 0.000 0.916 36 S HN 0.372 nan 8.310 nan 0.000 0.495 37 P HA 0.156 nan 4.420 nan 0.000 0.274 37 P C -0.914 176.259 177.300 -0.211 0.000 1.246 37 P CA -0.524 62.501 63.100 -0.125 0.000 0.795 37 P CB 0.465 32.105 31.700 -0.100 0.000 1.006 38 Q N 0.819 120.493 119.800 -0.210 0.000 2.286 38 Q HA 0.215 4.554 4.340 -0.002 0.000 0.267 38 Q C 0.203 175.926 176.000 -0.462 0.000 1.028 38 Q CA 0.588 56.164 55.803 -0.379 0.000 0.901 38 Q CB 0.480 29.152 28.738 -0.110 0.000 1.183 38 Q HN 0.464 nan 8.270 nan 0.000 0.392 39 E N 3.244 122.904 120.200 -0.900 0.000 2.431 39 E HA 0.159 4.507 4.350 -0.002 0.000 0.287 39 E C -1.936 174.363 176.600 -0.503 0.000 1.032 39 E CA -0.638 55.458 56.400 -0.507 0.000 0.839 39 E CB 1.043 30.589 29.700 -0.256 0.000 1.218 39 E HN 0.575 nan 8.360 nan 0.000 0.424 40 L N 5.885 127.081 121.223 -0.045 0.000 2.319 40 L HA 0.339 4.678 4.340 -0.002 0.000 0.280 40 L C 0.364 177.258 176.870 0.040 0.000 1.099 40 L CA -0.189 54.730 54.840 0.133 0.000 0.828 40 L CB 0.371 42.539 42.059 0.182 0.000 1.150 40 L HN 0.730 nan 8.230 nan 0.000 0.442 41 L N 2.708 123.955 121.223 0.041 0.000 2.920 41 L HA 0.505 4.844 4.340 -0.002 0.000 0.257 41 L C 0.072 176.967 176.870 0.042 0.000 1.150 41 L CA -0.449 54.402 54.840 0.018 0.000 0.959 41 L CB 0.327 42.368 42.059 -0.029 0.000 1.321 41 L HN 0.635 nan 8.230 nan 0.000 0.555 42 c N -0.501 118.152 118.600 0.088 0.000 3.165 42 c HA 0.677 5.246 4.570 -0.002 0.000 0.345 42 c C 0.280 174.473 174.090 0.172 0.000 1.367 42 c CA -0.420 55.969 56.329 0.100 0.000 1.205 42 c CB 1.257 43.786 42.510 0.032 0.000 1.447 42 c HN 0.503 nan 8.230 nan 0.000 0.451 43 G N -0.010 108.898 108.800 0.179 0.000 2.471 43 G HA2 0.963 4.921 3.960 -0.002 0.000 0.332 43 G HA3 0.963 4.921 3.960 -0.002 0.000 0.332 43 G C -0.700 174.317 174.900 0.196 0.000 1.176 43 G CA 0.397 45.638 45.100 0.235 0.000 0.949 43 G HN 1.655 nan 8.290 nan 0.000 0.488 44 A N -0.485 122.468 122.820 0.221 0.000 2.506 44 A HA 0.919 5.238 4.320 -0.002 0.000 0.305 44 A C -0.534 177.186 177.584 0.228 0.000 1.166 44 A CA 0.126 52.284 52.037 0.202 0.000 0.638 44 A CB 1.152 20.262 19.000 0.183 0.000 1.336 44 A HN 2.184 nan 8.150 nan 0.000 0.493 45 S N -0.367 115.464 115.700 0.219 0.000 2.543 45 S HA 0.582 5.051 4.470 -0.002 0.000 0.271 45 S C -1.067 173.662 174.600 0.215 0.000 1.148 45 S CA -0.521 57.825 58.200 0.243 0.000 0.914 45 S CB 1.188 64.522 63.200 0.224 0.000 1.096 45 S HN 1.283 nan 8.310 nan 0.000 0.471 46 L N 4.472 125.836 121.223 0.235 0.000 2.369 46 L HA 0.418 4.757 4.340 -0.002 0.000 0.279 46 L C 0.397 177.358 176.870 0.151 0.000 1.108 46 L CA -0.357 54.602 54.840 0.199 0.000 0.852 46 L CB 0.429 42.605 42.059 0.194 0.000 1.169 46 L HN 0.956 nan 8.230 nan 0.000 0.452 47 I N 1.683 122.339 120.570 0.143 0.000 3.927 47 I HA 0.350 4.518 4.170 -0.002 0.000 0.332 47 I C 0.035 176.212 176.117 0.101 0.000 1.485 47 I CA -0.178 61.167 61.300 0.075 0.000 1.131 47 I CB 0.614 38.649 38.000 0.058 0.000 1.092 47 I HN 0.527 nan 8.210 nan 0.000 0.410 48 S N 1.388 117.194 115.700 0.177 0.000 2.751 48 S HA -0.016 4.453 4.470 -0.002 0.000 0.289 48 S C 0.250 175.052 174.600 0.337 0.000 0.965 48 S CA -0.050 58.309 58.200 0.264 0.000 0.855 48 S CB 0.333 63.703 63.200 0.284 0.000 1.068 48 S HN 0.506 nan 8.310 nan 0.000 0.462 49 D N 2.840 123.503 120.400 0.437 0.000 2.332 49 D HA -0.198 4.440 4.640 -0.002 0.000 0.209 49 D C 1.042 177.409 176.300 0.112 0.000 0.988 49 D CA 1.163 55.321 54.000 0.264 0.000 0.912 49 D CB -0.084 40.659 40.800 -0.096 0.000 0.899 49 D HN 0.585 nan 8.370 nan 0.000 0.477 50 R N -2.049 118.516 120.500 0.107 0.000 2.509 50 R HA 0.227 4.566 4.340 -0.002 0.000 0.297 50 R C -0.727 175.382 176.300 -0.318 0.000 0.951 50 R CA -0.337 55.697 56.100 -0.110 0.000 1.103 50 R CB 0.663 30.862 30.300 -0.167 0.000 1.283 50 R HN 0.034 nan 8.270 nan 0.000 0.534 51 W N -0.455 120.872 121.300 0.046 0.000 3.022 51 W HA 0.487 5.146 4.660 -0.002 0.000 0.335 51 W C -0.912 175.638 176.519 0.052 0.000 1.133 51 W CA -0.667 56.692 57.345 0.023 0.000 1.219 51 W CB 1.530 30.979 29.460 -0.018 0.000 1.409 51 W HN -0.388 nan 8.180 nan 0.000 0.507 52 V N 3.786 123.890 119.914 0.316 0.000 2.715 52 V HA 0.563 4.682 4.120 -0.002 0.000 0.310 52 V C -1.077 175.163 176.094 0.244 0.000 1.054 52 V CA -1.083 61.359 62.300 0.237 0.000 0.928 52 V CB 1.809 33.738 31.823 0.176 0.000 1.007 52 V HN 0.369 nan 8.190 nan 0.000 0.437 53 L N 3.147 124.496 121.223 0.209 0.000 2.362 53 L HA 0.929 5.268 4.340 -0.002 0.000 0.271 53 L C -0.258 176.728 176.870 0.194 0.000 1.002 53 L CA 0.625 55.588 54.840 0.205 0.000 0.818 53 L CB 2.085 44.253 42.059 0.182 0.000 1.298 53 L HN 0.899 nan 8.230 nan 0.000 0.420 54 T N 2.407 117.077 114.554 0.192 0.000 2.693 54 T HA 0.755 5.104 4.350 -0.002 0.000 0.304 54 T C -1.259 173.522 174.700 0.135 0.000 1.471 54 T CA 0.014 62.207 62.100 0.156 0.000 0.993 54 T CB 0.833 69.775 68.868 0.123 0.000 1.554 54 T HN 0.942 nan 8.240 nan 0.000 0.496 55 A N 0.703 123.581 122.820 0.096 0.000 2.386 55 A HA 0.690 5.009 4.320 -0.002 0.000 0.248 55 A C 1.562 179.128 177.584 -0.030 0.000 1.082 55 A CA 0.472 52.564 52.037 0.093 0.000 0.789 55 A CB -0.138 18.989 19.000 0.212 0.000 1.025 55 A HN 1.325 nan 8.150 nan 0.000 0.490 56 A N 0.581 123.310 122.820 -0.151 0.000 1.930 56 A HA -0.039 4.280 4.320 -0.002 0.000 0.215 56 A C 1.844 179.204 177.584 -0.375 0.000 1.176 56 A CA 1.502 53.280 52.037 -0.432 0.000 0.632 56 A CB -0.910 17.427 19.000 -1.104 0.000 0.819 56 A HN 1.096 nan 8.150 nan 0.000 0.445 57 H N -0.808 118.076 119.070 -0.310 0.000 2.421 57 H HA -0.141 4.414 4.556 -0.002 0.000 0.298 57 H C 2.030 177.364 175.328 0.010 0.000 1.087 57 H CA 1.651 57.704 56.048 0.009 0.000 1.330 57 H CB -1.341 28.511 29.762 0.149 0.000 1.388 57 H HN 0.369 nan 8.280 nan 0.000 0.526 58 c N 1.211 119.409 118.600 -0.671 0.000 2.403 58 c HA -0.025 4.544 4.570 -0.002 0.000 0.277 58 c C 1.805 175.789 174.090 -0.176 0.000 1.248 58 c CA 0.426 56.490 56.329 -0.442 0.000 1.762 58 c CB -0.988 41.342 42.510 -0.301 0.000 2.014 58 c HN 0.323 nan 8.230 nan 0.000 0.486 59 L N -0.793 120.358 121.223 -0.120 0.000 2.365 59 L HA 0.366 4.705 4.340 -0.002 0.000 0.267 59 L C 0.404 177.249 176.870 -0.041 0.000 1.033 59 L CA -0.148 54.658 54.840 -0.056 0.000 0.802 59 L CB 0.826 42.872 42.059 -0.021 0.000 1.267 59 L HN -0.078 nan 8.230 nan 0.000 0.457 60 T N -0.750 113.787 114.554 -0.028 0.000 2.943 60 T HA 0.122 4.471 4.350 -0.002 0.000 0.284 60 T C 0.682 175.369 174.700 -0.022 0.000 1.015 60 T CA -0.525 61.560 62.100 -0.026 0.000 1.042 60 T CB 1.642 70.492 68.868 -0.029 0.000 1.055 60 T HN 0.528 nan 8.240 nan 0.000 0.500 61 E N 1.726 121.912 120.200 -0.023 0.000 2.172 61 E HA -0.224 4.125 4.350 -0.002 0.000 0.213 61 E C 1.335 177.925 176.600 -0.017 0.000 1.051 61 E CA 1.954 58.342 56.400 -0.020 0.000 0.860 61 E CB -0.218 29.463 29.700 -0.030 0.000 0.755 61 E HN 0.710 nan 8.360 nan 0.000 0.462 62 N N -0.389 118.299 118.700 -0.020 0.000 2.273 62 N HA 0.048 4.787 4.740 -0.002 0.000 0.231 62 N C -0.232 175.265 175.510 -0.022 0.000 1.134 62 N CA -0.047 52.993 53.050 -0.018 0.000 0.856 62 N CB 0.657 39.132 38.487 -0.019 0.000 1.068 62 N HN -0.019 nan 8.380 nan 0.000 0.510 63 D N 0.771 121.156 120.400 -0.025 0.000 2.327 63 D HA 0.182 4.821 4.640 -0.002 0.000 0.205 63 D C 0.688 176.966 176.300 -0.037 0.000 0.989 63 D CA 0.455 54.434 54.000 -0.036 0.000 0.873 63 D CB 0.847 41.624 40.800 -0.040 0.000 0.955 63 D HN 0.292 nan 8.370 nan 0.000 0.515 64 L N -0.140 121.073 121.223 -0.018 0.000 2.271 64 L HA 0.573 4.912 4.340 -0.002 0.000 0.265 64 L C -0.313 176.576 176.870 0.031 0.000 1.013 64 L CA -0.866 53.974 54.840 -0.000 0.000 0.820 64 L CB 1.969 44.034 42.059 0.009 0.000 1.352 64 L HN -0.273 nan 8.230 nan 0.000 0.443 65 L N -0.033 121.236 121.223 0.077 0.000 2.409 65 L HA 0.691 5.030 4.340 -0.002 0.000 0.255 65 L C -1.451 175.490 176.870 0.119 0.000 1.027 65 L CA -0.875 54.027 54.840 0.102 0.000 0.834 65 L CB 2.846 45.002 42.059 0.162 0.000 1.426 65 L HN 0.180 nan 8.230 nan 0.000 0.411 66 V N 1.798 121.764 119.914 0.087 0.000 2.569 66 V HA 0.471 4.590 4.120 -0.002 0.000 0.301 66 V C -0.713 175.411 176.094 0.050 0.000 1.044 66 V CA -0.500 61.850 62.300 0.084 0.000 0.874 66 V CB 2.178 34.051 31.823 0.084 0.000 1.002 66 V HN 0.630 nan 8.190 nan 0.000 0.424 67 R N 5.478 125.987 120.500 0.015 0.000 2.346 67 R HA 0.754 5.093 4.340 -0.002 0.000 0.311 67 R C -1.088 175.233 176.300 0.035 0.000 0.983 67 R CA -0.419 55.661 56.100 -0.034 0.000 0.880 67 R CB 1.729 31.911 30.300 -0.196 0.000 1.100 67 R HN 0.580 nan 8.270 nan 0.000 0.453 68 I N 0.524 121.133 120.570 0.065 0.000 2.545 68 I HA 0.408 4.577 4.170 -0.002 0.000 0.292 68 I C 0.891 177.079 176.117 0.118 0.000 1.040 68 I CA -0.549 60.822 61.300 0.119 0.000 1.068 68 I CB 2.240 40.322 38.000 0.135 0.000 1.251 68 I HN 0.880 nan 8.210 nan 0.000 0.424 69 G N 3.598 112.489 108.800 0.151 0.000 2.175 69 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.244 69 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.244 69 G C 0.336 175.305 174.900 0.116 0.000 0.982 69 G CA -0.378 44.808 45.100 0.143 0.000 0.641 69 G HN 0.575 nan 8.290 nan 0.000 0.527 70 K N -1.196 119.298 120.400 0.156 0.000 2.188 70 K HA 0.456 4.775 4.320 -0.002 0.000 0.246 70 K C 0.881 177.703 176.600 0.369 0.000 1.026 70 K CA 0.655 57.037 56.287 0.159 0.000 0.871 70 K CB 0.449 32.933 32.500 -0.027 0.000 1.042 70 K HN 0.453 nan 8.250 nan 0.000 0.509 71 H N -1.568 117.650 119.070 0.246 0.000 1.829 71 H HA 0.109 4.664 4.556 -0.002 0.000 0.154 71 H C -0.255 175.281 175.328 0.347 0.000 0.995 71 H CA 0.058 56.265 56.048 0.265 0.000 0.966 71 H CB 0.414 30.212 29.762 0.061 0.000 0.844 71 H HN 0.411 nan 8.280 nan 0.000 0.340 72 S N 0.671 116.502 115.700 0.218 0.000 2.586 72 S HA 0.216 4.685 4.470 -0.002 0.000 0.274 72 S C 1.161 175.756 174.600 -0.009 0.000 1.281 72 S CA -0.502 57.768 58.200 0.116 0.000 1.035 72 S CB 1.095 64.345 63.200 0.083 0.000 0.962 72 S HN 0.489 nan 8.310 nan 0.000 0.512 73 R N 1.429 121.917 120.500 -0.020 0.000 2.236 73 R HA -0.030 4.308 4.340 -0.002 0.000 0.208 73 R C 1.320 177.483 176.300 -0.229 0.000 1.036 73 R CA 1.778 57.717 56.100 -0.270 0.000 1.001 73 R CB -0.278 30.014 30.300 -0.012 0.000 0.896 73 R HN 0.876 nan 8.270 nan 0.000 0.464 74 T N -3.462 111.028 114.554 -0.107 0.000 3.174 74 T HA 0.264 4.613 4.350 -0.002 0.000 0.252 74 T C 1.168 175.834 174.700 -0.057 0.000 0.984 74 T CA 0.119 62.174 62.100 -0.075 0.000 1.113 74 T CB -0.391 68.465 68.868 -0.020 0.000 1.088 74 T HN 0.207 nan 8.240 nan 0.000 0.442 75 R N 0.863 121.349 120.500 -0.024 0.000 2.697 75 R HA 0.429 4.768 4.340 -0.002 0.000 0.265 75 R C 0.151 176.465 176.300 0.023 0.000 1.009 75 R CA 0.139 56.242 56.100 0.005 0.000 1.099 75 R CB -1.094 29.207 30.300 0.002 0.000 0.965 75 R HN 0.606 nan 8.270 nan 0.000 0.428 76 Y N 0.299 120.541 120.300 -0.097 0.000 2.771 76 Y HA 0.659 5.208 4.550 -0.002 0.000 0.389 76 Y C 1.055 176.899 175.900 -0.092 0.000 1.289 76 Y CA -0.092 57.939 58.100 -0.116 0.000 1.485 76 Y CB 0.880 39.279 38.460 -0.101 0.000 1.596 76 Y HN 0.731 nan 8.280 nan 0.000 0.721 77 A N 0.293 122.692 122.820 -0.702 0.000 1.742 77 A HA 0.232 4.551 4.320 -0.002 0.000 0.167 77 A C 0.378 177.743 177.584 -0.365 0.000 1.913 77 A CA 0.147 51.779 52.037 -0.676 0.000 1.331 77 A CB -0.323 18.447 19.000 -0.384 0.000 0.968 77 A HN 0.675 nan 8.150 nan 0.000 0.739 78 N N 0.108 118.674 118.700 -0.224 0.000 2.466 78 N HA 0.436 5.174 4.740 -0.002 0.000 0.251 78 N C 0.365 175.814 175.510 -0.102 0.000 1.164 78 N CA 0.042 53.019 53.050 -0.123 0.000 0.888 78 N CB 0.246 38.690 38.487 -0.072 0.000 1.177 78 N HN 0.483 nan 8.380 nan 0.000 0.498 79 I N -0.609 119.863 120.570 -0.164 0.000 3.664 79 I HA 0.015 4.184 4.170 -0.002 0.000 0.251 79 I C 0.833 176.905 176.117 -0.075 0.000 1.134 79 I CA -0.147 61.047 61.300 -0.177 0.000 1.520 79 I CB 0.209 37.972 38.000 -0.395 0.000 1.638 79 I HN 0.206 nan 8.210 nan 0.000 0.431 80 E N 2.994 123.130 120.200 -0.107 0.000 2.392 80 E HA 0.179 4.528 4.350 -0.002 0.000 0.256 80 E C -0.549 176.064 176.600 0.021 0.000 1.145 80 E CA -0.241 56.146 56.400 -0.022 0.000 0.929 80 E CB 0.933 30.616 29.700 -0.030 0.000 0.998 80 E HN -0.070 nan 8.360 nan 0.000 0.442 81 K N 2.023 122.459 120.400 0.060 0.000 2.541 81 K HA 0.375 4.694 4.320 -0.002 0.000 0.250 81 K C -1.090 175.550 176.600 0.067 0.000 0.950 81 K CA -0.623 55.708 56.287 0.074 0.000 0.805 81 K CB 1.498 34.048 32.500 0.083 0.000 1.166 81 K HN 0.580 nan 8.250 nan 0.000 0.430 82 I N 2.309 122.918 120.570 0.066 0.000 2.312 82 I HA 0.191 4.359 4.170 -0.002 0.000 0.291 82 I C 0.275 176.413 176.117 0.035 0.000 1.031 82 I CA -0.119 61.203 61.300 0.038 0.000 1.293 82 I CB 1.249 39.261 38.000 0.020 0.000 1.403 82 I HN 0.266 nan 8.210 nan 0.000 0.484 83 S N 6.717 122.438 115.700 0.034 0.000 2.568 83 S HA 0.637 5.106 4.470 -0.002 0.000 0.302 83 S C -0.124 174.486 174.600 0.018 0.000 1.082 83 S CA -0.818 57.397 58.200 0.024 0.000 1.009 83 S CB 1.860 65.077 63.200 0.028 0.000 1.069 83 S HN 0.397 nan 8.310 nan 0.000 0.500 84 M N 1.845 121.446 119.600 0.002 0.000 2.513 84 M HA 0.531 5.010 4.480 -0.002 0.000 0.291 84 M C -0.612 175.678 176.300 -0.018 0.000 1.190 84 M CA -0.507 54.791 55.300 -0.004 0.000 0.960 84 M CB 0.274 32.867 32.600 -0.011 0.000 1.517 84 M HN 0.456 nan 8.290 nan 0.000 0.499 85 L N 0.922 122.133 121.223 -0.020 0.000 2.317 85 L HA 0.271 4.610 4.340 -0.002 0.000 0.281 85 L C 1.164 178.004 176.870 -0.051 0.000 1.024 85 L CA -0.372 54.448 54.840 -0.033 0.000 0.810 85 L CB 1.607 43.659 42.059 -0.012 0.000 1.240 85 L HN 0.672 nan 8.230 nan 0.000 0.427 86 E N 1.502 121.653 120.200 -0.083 0.000 2.065 86 E HA 0.160 4.509 4.350 -0.002 0.000 0.191 86 E C 0.051 176.609 176.600 -0.070 0.000 0.960 86 E CA 0.922 57.268 56.400 -0.091 0.000 0.824 86 E CB 0.690 30.300 29.700 -0.150 0.000 0.793 86 E HN 0.279 nan 8.360 nan 0.000 0.459 87 K N 0.266 120.634 120.400 -0.053 0.000 2.527 87 K HA 0.426 4.744 4.320 -0.002 0.000 0.260 87 K C -1.007 175.644 176.600 0.085 0.000 0.937 87 K CA -0.584 55.693 56.287 -0.017 0.000 0.826 87 K CB 1.767 34.284 32.500 0.029 0.000 1.359 87 K HN -0.023 nan 8.250 nan 0.000 0.434 88 I N 3.004 123.571 120.570 -0.005 0.000 2.412 88 I HA 0.317 4.485 4.170 -0.002 0.000 0.296 88 I C -0.884 175.253 176.117 0.034 0.000 0.987 88 I CA -0.841 60.516 61.300 0.094 0.000 1.180 88 I CB 0.983 39.004 38.000 0.034 0.000 1.340 88 I HN 0.457 nan 8.210 nan 0.000 0.455 89 Y N 6.510 126.913 120.300 0.172 0.000 2.332 89 Y HA 0.502 5.051 4.550 -0.002 0.000 0.326 89 Y C -0.152 175.989 175.900 0.402 0.000 0.978 89 Y CA -0.578 57.681 58.100 0.265 0.000 1.205 89 Y CB 1.438 40.046 38.460 0.246 0.000 1.131 89 Y HN 0.320 nan 8.280 nan 0.000 0.462 90 I N 3.059 123.879 120.570 0.418 0.000 2.437 90 I HA 0.187 4.356 4.170 -0.002 0.000 0.298 90 I C 0.192 176.477 176.117 0.280 0.000 0.984 90 I CA -1.033 60.458 61.300 0.318 0.000 1.214 90 I CB 0.904 39.023 38.000 0.198 0.000 1.365 90 I HN 0.563 nan 8.210 nan 0.000 0.469 91 H N 8.341 127.291 119.070 -0.200 0.000 3.107 91 H HA 0.045 4.600 4.556 -0.002 0.000 0.301 91 H C -1.622 173.612 175.328 -0.156 0.000 0.981 91 H CA -1.644 54.016 56.048 -0.647 0.000 1.443 91 H CB 1.138 30.368 29.762 -0.886 0.000 1.479 91 H HN 0.371 nan 8.280 nan 0.000 0.564 92 P HA -0.176 nan 4.420 nan 0.000 0.218 92 P C 0.943 178.392 177.300 0.249 0.000 1.146 92 P CA 1.109 64.333 63.100 0.206 0.000 0.813 92 P CB 0.465 32.239 31.700 0.124 0.000 0.778 93 R N -1.619 119.110 120.500 0.382 0.000 2.546 93 R HA 0.149 4.488 4.340 -0.002 0.000 0.320 93 R C 0.004 176.249 176.300 -0.091 0.000 1.021 93 R CA -1.063 55.064 56.100 0.045 0.000 1.088 93 R CB -1.485 28.804 30.300 -0.019 0.000 1.278 93 R HN 0.083 nan 8.270 nan 0.000 0.557 94 Y N 1.085 121.324 120.300 -0.103 0.000 2.650 94 Y HA 0.129 4.678 4.550 -0.001 0.000 0.331 94 Y C -0.380 175.528 175.900 0.013 0.000 1.165 94 Y CA -0.583 57.474 58.100 -0.071 0.000 1.473 94 Y CB 0.110 38.605 38.460 0.058 0.000 1.224 94 Y HN -0.032 nan 8.280 nan 0.000 0.533 95 N N 8.611 127.131 118.700 -0.301 0.000 2.817 95 N HA 0.070 4.809 4.740 -0.002 0.000 0.234 95 N C -0.634 174.542 175.510 -0.557 0.000 1.066 95 N CA -0.641 52.119 53.050 -0.483 0.000 0.926 95 N CB -0.087 38.215 38.487 -0.308 0.000 1.176 95 N HN 0.762 nan 8.380 nan 0.000 0.506 96 W N 3.783 124.640 121.300 -0.739 0.000 2.136 96 W HA 0.251 4.909 4.660 -0.003 0.000 0.436 96 W C 0.896 177.246 176.519 -0.282 0.000 0.624 96 W CA -0.675 56.377 57.345 -0.488 0.000 2.276 96 W CB -0.995 28.187 29.460 -0.464 0.000 1.277 96 W HN 0.559 nan 8.180 nan 0.000 0.595 97 E N 3.095 123.084 120.200 -0.351 0.000 2.332 97 E HA -0.362 3.986 4.350 -0.002 0.000 0.243 97 E C 0.705 177.119 176.600 -0.309 0.000 1.088 97 E CA 3.001 59.231 56.400 -0.284 0.000 1.048 97 E CB -0.196 29.349 29.700 -0.260 0.000 0.911 97 E HN 0.430 nan 8.360 nan 0.000 0.487 98 N N -1.194 117.314 118.700 -0.320 0.000 2.545 98 N HA 0.074 4.813 4.740 -0.002 0.000 0.283 98 N C -0.329 174.966 175.510 -0.358 0.000 1.596 98 N CA 0.094 52.886 53.050 -0.431 0.000 0.862 98 N CB -0.481 37.774 38.487 -0.386 0.000 1.422 98 N HN 0.316 nan 8.380 nan 0.000 0.489 99 L N -0.535 120.566 121.223 -0.203 0.000 3.829 99 L HA -0.236 4.103 4.340 -0.002 0.000 0.440 99 L C -0.209 176.726 176.870 0.107 0.000 1.192 99 L CA 0.921 55.798 54.840 0.062 0.000 0.848 99 L CB -1.211 40.864 42.059 0.025 0.000 1.744 99 L HN 0.418 nan 8.230 nan 0.000 0.920 100 D N 1.747 122.150 120.400 0.004 0.000 2.389 100 D HA 0.132 4.771 4.640 -0.002 0.000 0.247 100 D C 0.889 177.206 176.300 0.029 0.000 1.128 100 D CA 0.033 54.035 54.000 0.003 0.000 0.884 100 D CB 0.510 41.264 40.800 -0.077 0.000 1.194 100 D HN 0.247 nan 8.370 nan 0.000 0.441 101 R N 2.020 122.508 120.500 -0.021 0.000 3.267 101 R HA -0.202 4.137 4.340 -0.002 0.000 0.254 101 R C -0.565 175.718 176.300 -0.029 0.000 0.993 101 R CA 0.365 56.376 56.100 -0.149 0.000 0.670 101 R CB -1.491 28.462 30.300 -0.579 0.000 1.125 101 R HN 0.388 nan 8.270 nan 0.000 0.434 102 D N 1.404 121.849 120.400 0.076 0.000 2.600 102 D HA 0.265 4.904 4.640 -0.002 0.000 0.226 102 D C -0.021 176.277 176.300 -0.002 0.000 1.119 102 D CA 0.249 54.267 54.000 0.029 0.000 1.051 102 D CB 0.047 40.938 40.800 0.152 0.000 1.106 102 D HN 0.408 nan 8.370 nan 0.000 0.491 103 I N 0.412 120.944 120.570 -0.064 0.000 2.994 103 I HA 0.724 4.893 4.170 -0.002 0.000 0.306 103 I C -1.753 174.416 176.117 0.088 0.000 1.195 103 I CA -0.806 60.537 61.300 0.071 0.000 1.001 103 I CB 1.930 40.041 38.000 0.185 0.000 1.244 103 I HN 0.206 nan 8.210 nan 0.000 0.437 104 A N 6.100 129.109 122.820 0.315 0.000 2.582 104 A HA 0.615 4.933 4.320 -0.002 0.000 0.297 104 A C -2.070 175.785 177.584 0.452 0.000 1.059 104 A CA -0.479 51.831 52.037 0.456 0.000 0.705 104 A CB 1.126 20.254 19.000 0.213 0.000 1.279 104 A HN 0.592 nan 8.150 nan 0.000 0.404 105 L N 1.422 122.942 121.223 0.495 0.000 2.358 105 L HA 0.779 5.118 4.340 -0.002 0.000 0.268 105 L C -0.173 176.934 176.870 0.395 0.000 1.032 105 L CA -0.628 54.420 54.840 0.347 0.000 0.805 105 L CB 1.817 43.956 42.059 0.133 0.000 1.253 105 L HN 0.783 nan 8.230 nan 0.000 0.452 106 M N 2.218 122.040 119.600 0.370 0.000 2.183 106 M HA 0.340 4.819 4.480 -0.002 0.000 0.277 106 M C -0.907 175.397 176.300 0.008 0.000 0.995 106 M CA -0.406 55.025 55.300 0.219 0.000 0.969 106 M CB 2.254 34.943 32.600 0.147 0.000 1.659 106 M HN 0.361 nan 8.290 nan 0.000 0.462 107 K N 3.609 123.853 120.400 -0.260 0.000 2.174 107 K HA 0.616 4.935 4.320 -0.002 0.000 0.275 107 K C -1.262 175.107 176.600 -0.385 0.000 1.015 107 K CA -0.414 55.401 56.287 -0.788 0.000 0.933 107 K CB 0.960 32.867 32.500 -0.988 0.000 1.025 107 K HN 0.713 nan 8.250 nan 0.000 0.463 108 L N 5.402 126.399 121.223 -0.376 0.000 2.289 108 L HA 0.226 4.564 4.340 -0.002 0.000 0.285 108 L C 1.335 178.103 176.870 -0.170 0.000 1.049 108 L CA -0.566 54.159 54.840 -0.192 0.000 0.804 108 L CB 1.383 43.368 42.059 -0.124 0.000 1.195 108 L HN 0.752 nan 8.230 nan 0.000 0.428 109 K N 1.609 121.944 120.400 -0.110 0.000 2.059 109 K HA -0.180 4.139 4.320 -0.002 0.000 0.212 109 K C 0.491 177.045 176.600 -0.077 0.000 1.050 109 K CA 1.714 57.950 56.287 -0.085 0.000 0.927 109 K CB 0.006 32.474 32.500 -0.053 0.000 0.714 109 K HN 0.357 nan 8.250 nan 0.000 0.447 110 K N 0.761 121.123 120.400 -0.064 0.000 2.345 110 K HA 0.211 4.530 4.320 -0.002 0.000 0.255 110 K C -2.680 173.887 176.600 -0.054 0.000 0.934 110 K CA -2.502 53.754 56.287 -0.052 0.000 0.801 110 K CB 1.792 34.274 32.500 -0.031 0.000 1.137 110 K HN -0.190 nan 8.250 nan 0.000 0.424 111 P HA -0.021 nan 4.420 nan 0.000 0.269 111 P C -0.598 176.677 177.300 -0.042 0.000 1.209 111 P CA -0.291 62.773 63.100 -0.060 0.000 0.776 111 P CB 0.794 32.449 31.700 -0.075 0.000 0.876 112 V N 2.134 122.040 119.914 -0.013 0.000 2.644 112 V HA 0.467 4.586 4.120 -0.002 0.000 0.295 112 V C 0.803 176.876 176.094 -0.036 0.000 1.053 112 V CA -0.699 61.620 62.300 0.032 0.000 0.987 112 V CB 1.150 33.056 31.823 0.138 0.000 1.006 112 V HN 0.757 nan 8.190 nan 0.000 0.472 113 A N 3.699 126.529 122.820 0.017 0.000 2.301 113 A HA 0.723 5.042 4.320 -0.002 0.000 0.298 113 A C -0.583 177.124 177.584 0.204 0.000 1.185 113 A CA -0.316 51.713 52.037 -0.014 0.000 0.830 113 A CB -0.029 18.981 19.000 0.016 0.000 1.112 113 A HN 0.514 nan 8.150 nan 0.000 0.508 114 F N 1.871 121.872 119.950 0.084 0.000 2.429 114 F HA 0.496 5.021 4.527 -0.002 0.000 0.348 114 F C 1.250 177.104 175.800 0.091 0.000 1.109 114 F CA -0.371 57.702 58.000 0.123 0.000 1.232 114 F CB 1.057 40.168 39.000 0.186 0.000 1.157 114 F HN 0.709 nan 8.300 nan 0.000 0.564 115 S N 0.493 116.356 115.700 0.272 0.000 2.851 115 S HA 0.402 4.871 4.470 -0.002 0.000 0.313 115 S C 0.113 174.680 174.600 -0.056 0.000 1.163 115 S CA -0.804 57.457 58.200 0.102 0.000 0.850 115 S CB 1.529 64.813 63.200 0.141 0.000 1.245 115 S HN 0.435 nan 8.310 nan 0.000 0.558 116 D N -0.171 120.036 120.400 -0.321 0.000 2.378 116 D HA 0.084 4.723 4.640 -0.002 0.000 0.227 116 D C 0.294 176.207 176.300 -0.646 0.000 1.012 116 D CA 1.045 54.707 54.000 -0.564 0.000 0.905 116 D CB -0.171 40.144 40.800 -0.809 0.000 0.895 116 D HN 0.565 nan 8.370 nan 0.000 0.532 117 Y N -0.492 119.807 120.300 -0.001 0.000 2.467 117 Y HA 0.338 4.887 4.550 -0.002 0.000 0.259 117 Y C 1.024 176.931 175.900 0.012 0.000 1.084 117 Y CA -0.289 57.806 58.100 -0.009 0.000 1.275 117 Y CB 1.057 39.516 38.460 -0.001 0.000 1.208 117 Y HN -0.191 nan 8.280 nan 0.000 0.511 118 I N 1.111 121.790 120.570 0.182 0.000 2.464 118 I HA 0.283 4.452 4.170 -0.002 0.000 0.277 118 I C -1.067 175.122 176.117 0.120 0.000 1.040 118 I CA -0.313 61.090 61.300 0.171 0.000 1.153 118 I CB 0.732 38.872 38.000 0.233 0.000 1.274 118 I HN 0.074 nan 8.210 nan 0.000 0.469 119 H N 7.159 126.164 119.070 -0.108 0.000 2.895 119 H HA 0.553 5.108 4.556 -0.002 0.000 0.373 119 H C -2.810 172.461 175.328 -0.096 0.000 1.174 119 H CA -1.557 54.312 56.048 -0.297 0.000 1.144 119 H CB 3.053 32.712 29.762 -0.172 0.000 1.793 119 H HN 0.179 nan 8.280 nan 0.000 0.551 120 P HA 0.131 nan 4.420 nan 0.000 0.277 120 P C -0.782 176.488 177.300 -0.050 0.000 1.240 120 P CA -0.326 62.631 63.100 -0.239 0.000 0.798 120 P CB 1.960 33.440 31.700 -0.367 0.000 0.979 121 V N 2.422 122.253 119.914 -0.138 0.000 2.834 121 V HA 0.323 4.442 4.120 -0.002 0.000 0.313 121 V C -0.093 175.790 176.094 -0.352 0.000 1.060 121 V CA -0.491 61.503 62.300 -0.510 0.000 0.989 121 V CB 1.491 32.707 31.823 -1.012 0.000 1.041 121 V HN 0.705 nan 8.190 nan 0.000 0.459 122 c N 4.655 122.986 118.600 -0.449 0.000 2.443 122 c HA 0.523 5.092 4.570 -0.002 0.000 0.369 122 c C 0.134 174.072 174.090 -0.254 0.000 1.241 122 c CA -0.859 55.213 56.329 -0.428 0.000 2.413 122 c CB 0.327 42.327 42.510 -0.850 0.000 2.451 122 c HN 0.734 nan 8.230 nan 0.000 0.595 123 L N 4.142 125.303 121.223 -0.104 0.000 2.289 123 L HA 0.376 4.715 4.340 -0.002 0.000 0.285 123 L C -1.669 175.317 176.870 0.193 0.000 1.049 123 L CA -1.278 53.597 54.840 0.058 0.000 0.804 123 L CB 1.317 43.413 42.059 0.062 0.000 1.195 123 L HN 0.501 nan 8.230 nan 0.000 0.428 124 P HA 0.081 nan 4.420 nan 0.000 0.271 124 P C -1.606 175.781 177.300 0.145 0.000 1.244 124 P CA -0.143 63.106 63.100 0.248 0.000 0.793 124 P CB 0.795 32.586 31.700 0.152 0.000 0.984 125 D N -1.268 119.039 120.400 -0.155 0.000 2.610 125 D HA 0.274 4.913 4.640 -0.002 0.000 0.271 125 D C 1.185 177.017 176.300 -0.780 0.000 1.174 125 D CA -0.860 53.005 54.000 -0.226 0.000 0.949 125 D CB 0.479 41.275 40.800 -0.007 0.000 1.430 125 D HN -0.021 nan 8.370 nan 0.000 0.467 126 R N 0.054 120.250 120.500 -0.506 0.000 2.179 126 R HA -0.185 4.154 4.340 -0.002 0.000 0.238 126 R C 1.592 177.671 176.300 -0.369 0.000 1.119 126 R CA 1.774 57.631 56.100 -0.404 0.000 0.915 126 R CB -0.828 29.457 30.300 -0.025 0.000 0.870 126 R HN 0.632 nan 8.270 nan 0.000 0.432 127 E N 0.489 120.553 120.200 -0.226 0.000 2.021 127 E HA -0.100 4.249 4.350 -0.002 0.000 0.200 127 E C 0.504 176.947 176.600 -0.261 0.000 1.015 127 E CA 0.949 57.234 56.400 -0.191 0.000 0.824 127 E CB -0.851 28.770 29.700 -0.132 0.000 0.762 127 E HN 0.313 nan 8.360 nan 0.000 0.454 128 T N 3.110 117.473 114.554 -0.318 0.000 2.750 128 T HA 0.026 4.374 4.350 -0.002 0.000 0.277 128 T C 0.865 175.335 174.700 -0.384 0.000 0.996 128 T CA 0.293 62.140 62.100 -0.423 0.000 1.195 128 T CB 0.319 68.841 68.868 -0.577 0.000 0.963 128 T HN 0.136 nan 8.240 nan 0.000 0.516 129 L N 1.786 122.946 121.223 -0.105 0.000 2.794 129 L HA -0.150 4.189 4.340 -0.002 0.000 0.442 129 L C 0.849 177.640 176.870 -0.131 0.000 0.710 129 L CA 0.971 55.807 54.840 -0.006 0.000 2.990 129 L CB -1.521 40.474 42.059 -0.108 0.000 0.803 129 L HN 0.673 nan 8.230 nan 0.000 0.711 130 L N 1.666 122.721 121.223 -0.281 0.000 2.391 130 L HA 0.206 4.545 4.340 -0.002 0.000 0.249 130 L C 0.477 177.058 176.870 -0.482 0.000 1.308 130 L CA 0.459 55.061 54.840 -0.397 0.000 1.209 130 L CB -0.172 41.643 42.059 -0.406 0.000 1.401 130 L HN 0.274 nan 8.230 nan 0.000 0.416 131 Q N 1.299 120.684 119.800 -0.691 0.000 2.397 131 Q HA 0.560 4.899 4.340 -0.002 0.000 0.275 131 Q C -0.279 175.377 176.000 -0.574 0.000 1.090 131 Q CA -0.943 54.385 55.803 -0.791 0.000 0.809 131 Q CB 2.467 30.441 28.738 -1.274 0.000 1.362 131 Q HN 0.501 nan 8.270 nan 0.000 0.431 132 A N 0.589 123.201 122.820 -0.346 0.000 2.565 132 A HA 0.368 4.687 4.320 -0.002 0.000 0.237 132 A C 1.226 178.782 177.584 -0.046 0.000 1.053 132 A CA 1.350 53.278 52.037 -0.181 0.000 0.755 132 A CB -0.692 18.224 19.000 -0.141 0.000 0.980 132 A HN 1.075 nan 8.150 nan 0.000 0.506 133 G N 0.701 109.507 108.800 0.010 0.000 2.336 133 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.233 133 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.233 133 G C 0.178 175.183 174.900 0.175 0.000 1.053 133 G CA 0.424 45.581 45.100 0.095 0.000 0.625 133 G HN 0.869 nan 8.290 nan 0.000 0.511 134 Y N 2.175 122.416 120.300 -0.099 0.000 2.511 134 Y HA 0.491 5.040 4.550 -0.002 0.000 0.332 134 Y C 1.209 177.055 175.900 -0.090 0.000 1.177 134 Y CA -0.192 57.848 58.100 -0.100 0.000 1.422 134 Y CB 0.529 38.915 38.460 -0.124 0.000 1.271 134 Y HN 0.169 nan 8.280 nan 0.000 0.550 135 K N 1.921 122.335 120.400 0.024 0.000 2.159 135 K HA 0.642 4.961 4.320 -0.002 0.000 0.266 135 K C 0.324 176.886 176.600 -0.064 0.000 0.975 135 K CA -0.537 55.734 56.287 -0.026 0.000 0.865 135 K CB 1.463 33.930 32.500 -0.055 0.000 1.087 135 K HN 0.859 nan 8.250 nan 0.000 0.446 136 G N 1.262 109.961 108.800 -0.168 0.000 2.735 136 G HA2 0.527 4.486 3.960 -0.002 0.000 0.301 136 G HA3 0.527 4.486 3.960 -0.002 0.000 0.301 136 G C -1.318 173.200 174.900 -0.637 0.000 1.279 136 G CA -0.605 44.139 45.100 -0.592 0.000 1.019 136 G HN 0.512 nan 8.290 nan 0.000 0.497 137 R N -0.864 119.255 120.500 -0.635 0.000 2.670 137 R HA 0.648 4.986 4.340 -0.002 0.000 0.289 137 R C -1.681 174.442 176.300 -0.295 0.000 0.965 137 R CA -0.483 55.434 56.100 -0.304 0.000 0.899 137 R CB 2.217 32.488 30.300 -0.047 0.000 1.173 137 R HN 0.324 nan 8.270 nan 0.000 0.456 138 V N 2.995 122.847 119.914 -0.103 0.000 2.483 138 V HA 0.404 4.523 4.120 -0.002 0.000 0.297 138 V C -0.252 175.851 176.094 0.014 0.000 1.027 138 V CA -0.747 61.584 62.300 0.051 0.000 0.855 138 V CB 1.684 33.643 31.823 0.226 0.000 0.995 138 V HN 0.988 nan 8.190 nan 0.000 0.424 139 T N 0.963 115.513 114.554 -0.007 0.000 2.912 139 T HA 0.981 5.329 4.350 -0.002 0.000 0.288 139 T C -0.066 174.538 174.700 -0.160 0.000 1.030 139 T CA -0.264 61.763 62.100 -0.122 0.000 1.020 139 T CB 2.194 70.937 68.868 -0.207 0.000 1.056 139 T HN 1.425 nan 8.240 nan 0.000 0.480 140 G N -0.165 108.458 108.800 -0.295 0.000 2.356 140 G HA2 0.400 4.359 3.960 -0.002 0.000 0.294 140 G HA3 0.400 4.359 3.960 -0.002 0.000 0.294 140 G C -1.108 173.604 174.900 -0.312 0.000 1.423 140 G CA -0.833 44.096 45.100 -0.285 0.000 0.806 140 G HN 0.668 nan 8.290 nan 0.000 0.527 141 W N 1.057 122.371 121.300 0.022 0.000 3.123 141 W HA 0.365 5.023 4.660 -0.002 0.000 0.383 141 W C 1.146 177.683 176.519 0.030 0.000 1.102 141 W CA -0.150 57.202 57.345 0.012 0.000 1.865 141 W CB 0.762 30.230 29.460 0.012 0.000 1.111 141 W HN 0.819 nan 8.180 nan 0.000 0.621 142 G N 1.466 110.388 108.800 0.204 0.000 2.683 142 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.260 142 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.260 142 G C 0.493 175.464 174.900 0.118 0.000 1.238 142 G CA -0.408 44.784 45.100 0.153 0.000 0.934 142 G HN -0.083 nan 8.290 nan 0.000 0.534 143 N N -0.993 117.766 118.700 0.097 0.000 2.307 143 N HA 0.002 4.741 4.740 -0.002 0.000 0.230 143 N C 1.179 176.729 175.510 0.067 0.000 1.297 143 N CA -0.027 53.070 53.050 0.078 0.000 0.884 143 N CB 0.995 39.523 38.487 0.069 0.000 1.115 143 N HN 0.299 nan 8.380 nan 0.000 0.436 144 L N -0.513 120.744 121.223 0.057 0.000 2.640 144 L HA 0.162 4.500 4.340 -0.002 0.000 0.230 144 L C 1.060 177.957 176.870 0.044 0.000 1.123 144 L CA 0.220 55.089 54.840 0.048 0.000 0.900 144 L CB -0.319 41.766 42.059 0.042 0.000 1.146 144 L HN 0.614 nan 8.230 nan 0.000 0.484 145 K N 0.116 120.544 120.400 0.046 0.000 2.395 145 K HA 0.490 4.809 4.320 -0.002 0.000 0.272 145 K C -1.062 175.565 176.600 0.044 0.000 0.984 145 K CA -0.684 55.628 56.287 0.042 0.000 0.816 145 K CB 0.759 33.280 32.500 0.035 0.000 1.504 145 K HN -0.056 nan 8.250 nan 0.000 0.375 146 E N 1.332 121.556 120.200 0.040 0.000 2.200 146 E HA 0.424 4.772 4.350 -0.002 0.000 0.283 146 E C -0.515 176.108 176.600 0.038 0.000 1.015 146 E CA -0.358 56.067 56.400 0.042 0.000 0.819 146 E CB 1.369 31.092 29.700 0.039 0.000 1.081 146 E HN 0.563 nan 8.360 nan 0.000 0.397 151 Q N 1.536 121.372 119.800 0.060 0.000 2.297 151 Q HA 0.618 4.957 4.340 -0.002 0.000 0.268 151 Q C -2.771 173.278 176.000 0.081 0.000 1.045 151 Q CA -1.955 53.897 55.803 0.081 0.000 0.861 151 Q CB 2.226 31.019 28.738 0.092 0.000 1.344 151 Q HN 0.380 nan 8.270 nan 0.000 0.452 152 P HA 0.125 nan 4.420 nan 0.000 0.278 152 P C 0.131 177.499 177.300 0.114 0.000 1.258 152 P CA -0.400 62.754 63.100 0.090 0.000 0.811 152 P CB 0.951 32.696 31.700 0.075 0.000 1.063 153 S N -0.699 115.050 115.700 0.083 0.000 2.548 153 S HA 0.224 4.692 4.470 -0.002 0.000 0.215 153 S C 0.537 175.193 174.600 0.094 0.000 0.976 153 S CA -0.067 58.180 58.200 0.079 0.000 0.908 153 S CB -0.232 63.002 63.200 0.055 0.000 0.781 153 S HN 0.283 nan 8.310 nan 0.000 0.519 154 V N 1.421 121.385 119.914 0.083 0.000 3.012 154 V HA 0.386 4.505 4.120 -0.002 0.000 0.307 154 V C -0.607 175.421 176.094 -0.110 0.000 1.166 154 V CA -1.190 61.089 62.300 -0.035 0.000 0.974 154 V CB 1.953 33.662 31.823 -0.191 0.000 1.040 154 V HN 0.388 nan 8.190 nan 0.000 0.428 155 L N 4.202 125.240 121.223 -0.309 0.000 2.653 155 L HA 0.027 4.366 4.340 -0.002 0.000 0.288 155 L C 0.258 176.865 176.870 -0.437 0.000 1.243 155 L CA 1.299 55.676 54.840 -0.771 0.000 0.906 155 L CB 0.118 41.661 42.059 -0.860 0.000 1.154 155 L HN 0.667 nan 8.230 nan 0.000 0.498 156 Q N 3.574 123.146 119.800 -0.380 0.000 2.215 156 Q HA 0.621 4.960 4.340 -0.002 0.000 0.256 156 Q C -1.013 174.874 176.000 -0.189 0.000 0.972 156 Q CA -0.540 55.143 55.803 -0.201 0.000 0.889 156 Q CB 2.273 30.945 28.738 -0.109 0.000 1.281 156 Q HN 0.581 nan 8.270 nan 0.000 0.456 157 V N 0.885 120.730 119.914 -0.115 0.000 2.925 157 V HA 0.777 4.896 4.120 -0.002 0.000 0.311 157 V C -1.569 174.504 176.094 -0.035 0.000 1.104 157 V CA -0.645 61.599 62.300 -0.092 0.000 0.954 157 V CB 2.355 34.112 31.823 -0.110 0.000 1.022 157 V HN 0.530 nan 8.190 nan 0.000 0.427 158 V N 5.878 125.784 119.914 -0.013 0.000 2.969 158 V HA 0.656 4.775 4.120 -0.002 0.000 0.304 158 V C -1.578 174.528 176.094 0.020 0.000 1.192 158 V CA -0.646 61.672 62.300 0.030 0.000 0.962 158 V CB 2.699 34.562 31.823 0.067 0.000 1.045 158 V HN 0.972 nan 8.190 nan 0.000 0.428 159 N N 6.037 124.766 118.700 0.047 0.000 2.408 159 N HA 0.676 5.414 4.740 -0.002 0.000 0.280 159 N C -1.152 174.362 175.510 0.006 0.000 1.002 159 N CA -0.213 52.842 53.050 0.007 0.000 0.907 159 N CB 2.010 40.516 38.487 0.030 0.000 1.161 159 N HN 0.608 nan 8.380 nan 0.000 0.488 160 L N 2.476 123.645 121.223 -0.090 0.000 2.354 160 L HA 0.647 4.986 4.340 -0.002 0.000 0.264 160 L C -2.378 174.379 176.870 -0.188 0.000 1.008 160 L CA -1.977 52.735 54.840 -0.214 0.000 0.819 160 L CB 2.951 44.979 42.059 -0.052 0.000 1.339 160 L HN 0.243 nan 8.230 nan 0.000 0.420 161 P HA 0.328 nan 4.420 nan 0.000 0.292 161 P C -0.732 176.504 177.300 -0.106 0.000 1.283 161 P CA -0.469 62.528 63.100 -0.172 0.000 0.835 161 P CB 1.499 33.062 31.700 -0.229 0.000 1.017 162 I N 2.482 123.009 120.570 -0.070 0.000 2.618 162 I HA 0.077 4.246 4.170 -0.002 0.000 0.284 162 I C 0.767 176.775 176.117 -0.181 0.000 1.146 162 I CA -0.177 61.024 61.300 -0.164 0.000 1.425 162 I CB 0.612 38.455 38.000 -0.261 0.000 1.383 162 I HN 0.049 nan 8.210 nan 0.000 0.562 163 V N 6.199 125.972 119.914 -0.233 0.000 2.716 163 V HA 0.133 4.252 4.120 -0.002 0.000 0.304 163 V C 0.282 176.232 176.094 -0.239 0.000 1.053 163 V CA -0.833 61.295 62.300 -0.287 0.000 0.984 163 V CB 1.693 33.186 31.823 -0.550 0.000 1.021 163 V HN 0.709 nan 8.190 nan 0.000 0.467 164 E N 4.973 125.055 120.200 -0.197 0.000 2.324 164 E HA 0.115 4.464 4.350 -0.002 0.000 0.271 164 E C 0.755 177.283 176.600 -0.120 0.000 1.028 164 E CA -0.291 56.026 56.400 -0.139 0.000 0.890 164 E CB 0.526 30.165 29.700 -0.100 0.000 1.004 164 E HN 0.500 nan 8.360 nan 0.000 0.431 165 R N 2.580 123.036 120.500 -0.075 0.000 2.159 165 R HA -0.206 4.133 4.340 -0.002 0.000 0.252 165 R C -0.701 175.597 176.300 -0.004 0.000 1.144 165 R CA 2.196 58.284 56.100 -0.021 0.000 0.961 165 R CB -1.613 28.695 30.300 0.014 0.000 0.877 165 R HN 0.445 nan 8.270 nan 0.000 0.444 166 P HA -0.152 nan 4.420 nan 0.000 0.215 166 P C 1.531 178.838 177.300 0.010 0.000 1.157 166 P CA 1.204 64.309 63.100 0.007 0.000 0.874 166 P CB -0.005 31.694 31.700 -0.003 0.000 0.790 167 V N -0.513 119.382 119.914 -0.033 0.000 2.261 167 V HA -0.304 3.815 4.120 -0.002 0.000 0.246 167 V C 2.570 178.649 176.094 -0.025 0.000 1.047 167 V CA 2.179 64.454 62.300 -0.042 0.000 1.015 167 V CB -1.597 30.142 31.823 -0.140 0.000 0.642 167 V HN 0.208 nan 8.190 nan 0.000 0.446 168 c N -0.198 118.337 118.600 -0.110 0.000 2.385 168 c HA -0.262 4.307 4.570 -0.002 0.000 0.275 168 c C 2.759 177.000 174.090 0.253 0.000 1.207 168 c CA 1.711 58.035 56.329 -0.008 0.000 1.760 168 c CB -1.069 41.398 42.510 -0.072 0.000 2.051 168 c HN 0.614 nan 8.230 nan 0.000 0.467 169 K N 1.353 121.862 120.400 0.180 0.000 1.977 169 K HA -0.216 4.102 4.320 -0.002 0.000 0.218 169 K C 1.155 177.856 176.600 0.168 0.000 1.051 169 K CA 2.482 58.879 56.287 0.183 0.000 0.953 169 K CB -0.467 32.101 32.500 0.113 0.000 0.727 169 K HN 0.644 nan 8.250 nan 0.000 0.445 170 D N -0.147 120.329 120.400 0.128 0.000 2.332 170 D HA -0.071 4.568 4.640 -0.002 0.000 0.244 170 D C 1.086 177.477 176.300 0.152 0.000 1.136 170 D CA 0.516 54.586 54.000 0.117 0.000 0.884 170 D CB 0.296 41.146 40.800 0.084 0.000 0.906 170 D HN 0.213 nan 8.370 nan 0.000 0.520 171 S N -2.071 113.761 115.700 0.220 0.000 2.503 171 S HA 0.091 4.559 4.470 -0.002 0.000 0.217 171 S C 0.811 175.561 174.600 0.249 0.000 0.999 171 S CA -0.061 58.306 58.200 0.278 0.000 0.914 171 S CB 0.136 63.615 63.200 0.465 0.000 0.782 171 S HN 0.239 nan 8.310 nan 0.000 0.520 172 T N 0.413 115.105 114.554 0.230 0.000 2.894 172 T HA 0.444 4.793 4.350 -0.002 0.000 0.309 172 T C -0.559 174.206 174.700 0.110 0.000 1.208 172 T CA -0.819 61.389 62.100 0.180 0.000 1.016 172 T CB 1.576 70.585 68.868 0.234 0.000 1.192 172 T HN 0.130 nan 8.240 nan 0.000 0.491 173 R N 2.256 122.793 120.500 0.061 0.000 2.363 173 R HA 0.333 4.672 4.340 -0.002 0.000 0.236 173 R C 0.144 176.430 176.300 -0.024 0.000 0.966 173 R CA 0.056 56.168 56.100 0.021 0.000 1.100 173 R CB -0.247 30.058 30.300 0.009 0.000 1.125 173 R HN 0.511 nan 8.270 nan 0.000 0.514 174 I N 0.896 121.444 120.570 -0.037 0.000 2.488 174 I HA 0.178 4.347 4.170 -0.002 0.000 0.299 174 I C 0.662 176.726 176.117 -0.088 0.000 0.984 174 I CA -0.868 60.347 61.300 -0.141 0.000 1.250 174 I CB 1.341 39.142 38.000 -0.331 0.000 1.389 174 I HN -0.080 nan 8.210 nan 0.000 0.488 175 R N 5.833 126.263 120.500 -0.117 0.000 2.288 175 R HA 0.241 4.580 4.340 -0.002 0.000 0.330 175 R C -0.371 175.914 176.300 -0.026 0.000 1.069 175 R CA -0.537 55.527 56.100 -0.060 0.000 0.941 175 R CB 0.269 30.522 30.300 -0.079 0.000 0.998 175 R HN 0.415 nan 8.270 nan 0.000 0.452 176 I N 2.702 123.307 120.570 0.058 0.000 3.079 176 I HA 0.195 4.364 4.170 -0.002 0.000 0.295 176 I C 0.848 177.026 176.117 0.102 0.000 1.094 176 I CA 0.111 61.497 61.300 0.143 0.000 1.295 176 I CB 1.371 39.505 38.000 0.223 0.000 1.443 176 I HN 0.663 nan 8.210 nan 0.000 0.607 177 T N 1.370 116.008 114.554 0.140 0.000 2.868 177 T HA 0.215 4.564 4.350 -0.002 0.000 0.306 177 T C 0.060 174.826 174.700 0.110 0.000 1.224 177 T CA -0.422 61.731 62.100 0.088 0.000 1.012 177 T CB 1.532 70.434 68.868 0.057 0.000 1.221 177 T HN 0.420 nan 8.240 nan 0.000 0.499 178 D N 0.696 121.129 120.400 0.055 0.000 2.312 178 D HA -0.016 4.623 4.640 -0.002 0.000 0.211 178 D C 1.400 177.708 176.300 0.014 0.000 0.964 178 D CA 0.543 54.563 54.000 0.033 0.000 0.877 178 D CB 0.097 40.880 40.800 -0.030 0.000 0.924 178 D HN 0.289 nan 8.370 nan 0.000 0.515 179 N N 0.376 119.103 118.700 0.044 0.000 2.515 179 N HA 0.035 4.774 4.740 -0.002 0.000 0.191 179 N C 0.233 175.868 175.510 0.207 0.000 1.182 179 N CA 0.299 53.393 53.050 0.073 0.000 0.879 179 N CB 0.144 38.649 38.487 0.030 0.000 0.984 179 N HN 0.428 nan 8.380 nan 0.000 0.453 180 M N -1.102 118.649 119.600 0.252 0.000 2.421 180 M HA 0.514 4.993 4.480 -0.002 0.000 0.287 180 M C -1.423 175.055 176.300 0.297 0.000 1.183 180 M CA -1.090 54.362 55.300 0.253 0.000 0.916 180 M CB 2.173 34.951 32.600 0.297 0.000 1.701 180 M HN -0.163 nan 8.290 nan 0.000 0.470 181 F N 0.845 120.860 119.950 0.108 0.000 2.654 181 F HA 0.962 5.488 4.527 -0.002 0.000 0.334 181 F C -1.085 174.558 175.800 -0.261 0.000 1.078 181 F CA -1.344 56.613 58.000 -0.071 0.000 0.986 181 F CB 1.155 40.052 39.000 -0.171 0.000 1.362 181 F HN 1.038 nan 8.300 nan 0.000 0.498 182 c N 1.629 120.173 118.600 -0.093 0.000 2.547 182 c HA 0.979 5.548 4.570 -0.002 0.000 0.313 182 c C -0.425 173.542 174.090 -0.205 0.000 1.191 182 c CA -0.082 55.982 56.329 -0.441 0.000 1.474 182 c CB 0.394 42.244 42.510 -1.100 0.000 2.081 182 c HN 1.335 nan 8.230 nan 0.000 0.476 183 A N 2.772 125.499 122.820 -0.155 0.000 2.330 183 A HA 0.831 5.150 4.320 -0.002 0.000 0.329 183 A C -1.137 176.473 177.584 0.043 0.000 1.135 183 A CA -0.556 51.421 52.037 -0.100 0.000 0.817 183 A CB 0.587 19.530 19.000 -0.095 0.000 1.269 183 A HN 0.916 nan 8.150 nan 0.000 0.469 184 Y N 0.257 120.682 120.300 0.208 0.000 2.314 184 Y HA 0.264 4.813 4.550 -0.002 0.000 0.334 184 Y C 1.404 177.438 175.900 0.223 0.000 1.266 184 Y CA 0.270 58.474 58.100 0.173 0.000 1.391 184 Y CB 0.961 39.476 38.460 0.092 0.000 1.306 184 Y HN 0.698 nan 8.280 nan 0.000 0.558 185 K N 0.758 121.384 120.400 0.376 0.000 2.367 185 K HA 0.088 4.407 4.320 -0.002 0.000 0.194 185 K C -0.115 176.582 176.600 0.161 0.000 1.027 185 K CA -0.034 56.423 56.287 0.284 0.000 1.075 185 K CB 0.151 32.798 32.500 0.245 0.000 0.845 185 K HN 0.576 nan 8.250 nan 0.000 0.529 186 K N 0.957 121.154 120.400 -0.338 0.000 2.239 186 K HA -0.275 4.044 4.320 -0.002 0.000 0.548 186 K C -0.098 176.249 176.600 -0.420 0.000 2.173 186 K CA 1.172 57.141 56.287 -0.530 0.000 1.637 186 K CB -0.134 31.696 32.500 -1.117 0.000 1.787 186 K HN 0.196 nan 8.250 nan 0.000 0.739 187 R N -0.913 119.450 120.500 -0.229 0.000 3.041 187 R HA 0.743 5.082 4.340 -0.002 0.000 0.254 187 R C -0.505 175.908 176.300 0.190 0.000 1.244 187 R CA -0.696 55.426 56.100 0.037 0.000 1.023 187 R CB 1.967 32.276 30.300 0.016 0.000 1.332 187 R HN 0.903 nan 8.270 nan 0.000 0.463 188 G N 0.749 109.653 108.800 0.173 0.000 2.528 188 G HA2 0.264 4.222 3.960 -0.002 0.000 0.681 188 G HA3 0.264 4.222 3.960 -0.002 0.000 0.681 188 G C -1.834 173.168 174.900 0.170 0.000 1.340 188 G CA -0.367 44.837 45.100 0.174 0.000 0.855 188 G HN 0.646 nan 8.290 nan 0.000 0.649 189 D N -0.984 119.498 120.400 0.137 0.000 2.804 189 D HA 0.755 5.394 4.640 -0.002 0.000 0.309 189 D C 0.145 176.519 176.300 0.124 0.000 1.311 189 D CA 0.685 54.769 54.000 0.139 0.000 0.765 189 D CB 1.024 41.884 40.800 0.101 0.000 1.293 189 D HN 1.344 nan 8.370 nan 0.000 0.434 190 A N -0.279 122.612 122.820 0.118 0.000 2.269 190 A HA 0.811 5.130 4.320 -0.002 0.000 0.319 190 A C -0.375 177.248 177.584 0.065 0.000 1.110 190 A CA -0.273 51.818 52.037 0.090 0.000 0.847 190 A CB 1.103 20.143 19.000 0.065 0.000 1.161 190 A HN 0.656 nan 8.150 nan 0.000 0.497 191 c N -0.958 117.684 118.600 0.069 0.000 3.292 191 c HA 0.504 5.073 4.570 -0.002 0.000 0.369 191 c C -0.844 173.298 174.090 0.086 0.000 1.664 191 c CA -0.611 55.761 56.329 0.072 0.000 1.204 191 c CB 0.995 43.547 42.510 0.069 0.000 1.978 191 c HN 0.915 nan 8.230 nan 0.000 0.435 192 E N 0.611 120.865 120.200 0.089 0.000 2.694 192 E HA 0.290 4.639 4.350 -0.002 0.000 0.250 192 E C 0.964 177.628 176.600 0.106 0.000 0.963 192 E CA 1.642 58.101 56.400 0.098 0.000 0.949 192 E CB -0.042 29.708 29.700 0.084 0.000 0.911 192 E HN 1.300 nan 8.360 nan 0.000 0.500 193 G N 4.139 113.009 108.800 0.117 0.000 2.213 193 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.226 193 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.226 193 G C 0.569 175.563 174.900 0.157 0.000 0.992 193 G CA 0.154 45.334 45.100 0.135 0.000 0.632 193 G HN 0.508 nan 8.290 nan 0.000 0.511 194 D N 0.953 121.434 120.400 0.134 0.000 2.366 194 D HA 0.198 4.836 4.640 -0.002 0.000 0.205 194 D C 1.340 177.716 176.300 0.127 0.000 1.022 194 D CA 0.736 54.813 54.000 0.127 0.000 0.868 194 D CB 0.181 41.041 40.800 0.099 0.000 0.953 194 D HN 0.397 nan 8.370 nan 0.000 0.514 195 S N -0.257 115.523 115.700 0.134 0.000 2.558 195 S HA 0.325 4.794 4.470 -0.002 0.000 0.291 195 S C 1.602 176.280 174.600 0.130 0.000 1.306 195 S CA 0.606 58.906 58.200 0.167 0.000 1.056 195 S CB 1.030 64.395 63.200 0.275 0.000 0.836 195 S HN 0.446 nan 8.310 nan 0.000 0.504 196 G N 1.801 110.690 108.800 0.148 0.000 2.225 196 G HA2 -0.185 3.773 3.960 -0.002 0.000 0.254 196 G HA3 -0.185 3.773 3.960 -0.002 0.000 0.254 196 G C 0.416 175.414 174.900 0.163 0.000 0.988 196 G CA -0.099 45.078 45.100 0.129 0.000 0.625 196 G HN 1.164 nan 8.290 nan 0.000 0.527 197 G N 0.977 109.878 108.800 0.169 0.000 2.572 197 G HA2 0.605 4.564 3.960 -0.002 0.000 0.261 197 G HA3 0.605 4.564 3.960 -0.002 0.000 0.261 197 G C -1.723 173.314 174.900 0.228 0.000 1.197 197 G CA -0.201 45.012 45.100 0.188 0.000 0.870 197 G HN 0.373 nan 8.290 nan 0.000 0.548 198 P HA 0.335 nan 4.420 nan 0.000 0.279 198 P C -1.436 176.071 177.300 0.345 0.000 1.252 198 P CA -0.479 62.786 63.100 0.275 0.000 0.811 198 P CB 1.487 33.325 31.700 0.231 0.000 1.035 199 F N 2.955 123.035 119.950 0.217 0.000 2.577 199 F HA 0.383 4.909 4.527 -0.002 0.000 0.344 199 F C -0.766 175.126 175.800 0.153 0.000 1.145 199 F CA -0.725 57.389 58.000 0.189 0.000 0.996 199 F CB 0.805 39.909 39.000 0.174 0.000 1.248 199 F HN 0.193 nan 8.300 nan 0.000 0.447 200 V N 3.614 123.481 119.914 -0.078 0.000 3.177 200 V HA 0.738 4.857 4.120 -0.002 0.000 0.319 200 V C -0.617 175.507 176.094 0.050 0.000 1.125 200 V CA -0.976 61.382 62.300 0.096 0.000 1.029 200 V CB 2.161 34.118 31.823 0.223 0.000 1.119 200 V HN 0.767 nan 8.190 nan 0.000 0.452 201 M N 1.228 120.930 119.600 0.171 0.000 2.365 201 M HA 0.460 4.939 4.480 -0.002 0.000 0.287 201 M C -1.162 175.011 176.300 -0.212 0.000 1.154 201 M CA -0.456 54.831 55.300 -0.022 0.000 0.941 201 M CB 2.607 35.187 32.600 -0.034 0.000 1.704 201 M HN 0.763 nan 8.290 nan 0.000 0.479 202 K N 1.339 121.351 120.400 -0.646 0.000 2.248 202 K HA 0.413 4.732 4.320 -0.002 0.000 0.281 202 K C 0.236 176.558 176.600 -0.463 0.000 1.054 202 K CA -0.022 55.706 56.287 -0.931 0.000 0.903 202 K CB 1.670 33.275 32.500 -1.492 0.000 1.077 202 K HN 0.776 nan 8.250 nan 0.000 0.474 203 S N 3.428 118.945 115.700 -0.305 0.000 2.240 203 S HA -0.124 4.344 4.470 -0.002 0.000 0.154 203 S C 0.556 175.032 174.600 -0.206 0.000 1.332 203 S CA 1.138 59.182 58.200 -0.260 0.000 2.219 203 S CB -0.188 62.846 63.200 -0.276 0.000 0.433 203 S HN 0.983 nan 8.310 nan 0.000 0.355 204 N N 2.156 120.840 118.700 -0.027 0.000 2.458 204 N HA -0.303 4.436 4.740 -0.002 0.000 0.243 204 N C -0.018 175.501 175.510 0.014 0.000 1.168 204 N CA 1.334 54.390 53.050 0.010 0.000 0.779 204 N CB -2.587 35.930 38.487 0.049 0.000 1.102 204 N HN 0.688 nan 8.380 nan 0.000 0.574 205 N N -1.392 117.288 118.700 -0.033 0.000 2.693 205 N HA -0.227 4.512 4.740 -0.002 0.000 0.249 205 N C -0.887 174.604 175.510 -0.032 0.000 1.119 205 N CA 1.125 54.143 53.050 -0.054 0.000 0.717 205 N CB -0.391 38.097 38.487 0.002 0.000 1.071 205 N HN 0.646 nan 8.380 nan 0.000 0.555 206 R N -0.871 119.634 120.500 0.009 0.000 2.668 206 R HA 0.356 4.695 4.340 -0.002 0.000 0.279 206 R C -0.546 175.775 176.300 0.036 0.000 0.976 206 R CA -0.490 55.657 56.100 0.078 0.000 0.978 206 R CB 0.778 31.141 30.300 0.105 0.000 1.133 206 R HN 0.046 nan 8.270 nan 0.000 0.484 207 W N 1.535 122.826 121.300 -0.016 0.000 2.390 207 W HA 0.327 4.985 4.660 -0.002 0.000 0.312 207 W C -0.619 175.717 176.519 -0.306 0.000 1.123 207 W CA -0.096 57.196 57.345 -0.087 0.000 1.202 207 W CB 0.716 30.033 29.460 -0.238 0.000 1.251 207 W HN 0.372 nan 8.180 nan 0.000 0.511 208 Y N 0.955 121.234 120.300 -0.035 0.000 2.485 208 Y HA 0.280 4.829 4.550 -0.002 0.000 0.345 208 Y C 0.033 175.896 175.900 -0.062 0.000 0.998 208 Y CA -1.783 56.268 58.100 -0.082 0.000 1.059 208 Y CB 1.718 40.143 38.460 -0.059 0.000 1.234 208 Y HN 0.296 nan 8.280 nan 0.000 0.461 209 Q N 2.264 122.096 119.800 0.054 0.000 2.349 209 Q HA 0.251 4.590 4.340 -0.002 0.000 0.254 209 Q C 0.002 176.133 176.000 0.219 0.000 0.980 209 Q CA -0.272 55.592 55.803 0.102 0.000 0.924 209 Q CB 0.729 29.493 28.738 0.044 0.000 1.209 209 Q HN 0.822 nan 8.270 nan 0.000 0.445 210 M N 1.801 121.584 119.600 0.306 0.000 2.510 210 M HA 0.285 4.764 4.480 -0.002 0.000 0.256 210 M C 0.316 176.848 176.300 0.386 0.000 1.132 210 M CA 0.414 55.880 55.300 0.277 0.000 1.105 210 M CB 1.119 33.836 32.600 0.196 0.000 1.375 210 M HN 0.593 nan 8.290 nan 0.000 0.477 211 G N -1.023 108.049 108.800 0.453 0.000 2.749 211 G HA2 0.716 4.675 3.960 -0.002 0.000 0.300 211 G HA3 0.716 4.675 3.960 -0.002 0.000 0.300 211 G C -1.597 173.501 174.900 0.330 0.000 1.352 211 G CA -0.620 44.687 45.100 0.344 0.000 0.789 211 G HN 0.056 nan 8.290 nan 0.000 0.509 212 I N 0.236 120.961 120.570 0.258 0.000 2.644 212 I HA 0.233 4.402 4.170 -0.002 0.000 0.291 212 I C -0.314 175.879 176.117 0.127 0.000 1.180 212 I CA -0.943 60.494 61.300 0.229 0.000 1.040 212 I CB 2.502 40.612 38.000 0.184 0.000 1.255 212 I HN 0.194 nan 8.210 nan 0.000 0.422 213 V N 4.921 124.897 119.914 0.104 0.000 2.475 213 V HA -0.045 4.074 4.120 -0.002 0.000 0.292 213 V C 0.938 176.998 176.094 -0.056 0.000 1.003 213 V CA 0.880 63.084 62.300 -0.160 0.000 1.120 213 V CB 0.815 32.613 31.823 -0.041 0.000 0.937 213 V HN 0.963 nan 8.190 nan 0.000 0.476 214 S N 5.785 121.363 115.700 -0.203 0.000 2.583 214 S HA 0.311 4.780 4.470 -0.002 0.000 0.203 214 S C 0.254 174.853 174.600 -0.003 0.000 0.952 214 S CA 0.195 58.388 58.200 -0.012 0.000 0.887 214 S CB 0.362 63.596 63.200 0.058 0.000 0.857 214 S HN 0.868 nan 8.310 nan 0.000 0.611 215 W N -0.298 120.901 121.300 -0.169 0.000 3.019 215 W HA 0.642 5.301 4.660 -0.001 0.000 0.412 215 W C -0.417 176.098 176.519 -0.006 0.000 1.087 215 W CA -0.414 56.851 57.345 -0.133 0.000 1.170 215 W CB 0.329 29.681 29.460 -0.181 0.000 1.483 215 W HN 0.688 nan 8.180 nan 0.000 0.606 216 G N 0.422 109.439 108.800 0.362 0.000 2.358 216 G HA2 0.333 4.292 3.960 -0.002 0.000 0.301 216 G HA3 0.333 4.292 3.960 -0.002 0.000 0.301 216 G C -2.031 173.052 174.900 0.304 0.000 1.539 216 G CA -0.969 44.245 45.100 0.190 0.000 0.893 216 G HN 0.511 nan 8.290 nan 0.000 0.636 220 c N 0.569 119.200 118.600 0.052 0.000 3.367 220 c HA 0.689 5.258 4.570 -0.002 0.000 0.314 220 c C -0.031 174.083 174.090 0.040 0.000 2.460 220 c CA -0.503 55.856 56.329 0.050 0.000 1.352 220 c CB -0.939 41.604 42.510 0.054 0.000 2.457 220 c HN 0.593 nan 8.230 nan 0.000 0.531 221 R N 0.610 121.099 120.500 -0.017 0.000 2.907 221 R HA 0.147 4.486 4.340 -0.002 0.000 0.246 221 R C -1.863 174.398 176.300 -0.064 0.000 1.082 221 R CA -0.626 55.461 56.100 -0.021 0.000 1.003 221 R CB 0.817 31.116 30.300 -0.002 0.000 1.261 221 R HN 0.240 nan 8.270 nan 0.000 0.474 222 D N 1.159 121.531 120.400 -0.046 0.000 2.531 222 D HA 0.069 4.708 4.640 -0.002 0.000 0.239 222 D C 1.265 177.511 176.300 -0.090 0.000 1.144 222 D CA 2.242 56.206 54.000 -0.061 0.000 0.869 222 D CB 0.912 41.699 40.800 -0.022 0.000 1.160 222 D HN 0.824 nan 8.370 nan 0.000 0.484 223 G N 1.696 110.398 108.800 -0.162 0.000 2.153 223 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.252 223 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.252 223 G C 0.484 175.236 174.900 -0.246 0.000 0.994 223 G CA 0.645 45.653 45.100 -0.155 0.000 0.698 223 G HN 0.450 nan 8.290 nan 0.000 0.521 224 K N -1.006 119.152 120.400 -0.402 0.000 2.238 224 K HA 0.855 5.174 4.320 -0.002 0.000 0.239 224 K C -0.679 175.558 176.600 -0.604 0.000 0.987 224 K CA -0.847 55.290 56.287 -0.249 0.000 0.857 224 K CB 0.986 33.445 32.500 -0.069 0.000 1.154 224 K HN 0.134 nan 8.250 nan 0.000 0.439 225 Y N -1.346 119.012 120.300 0.097 0.000 2.588 225 Y HA 0.524 5.073 4.550 -0.002 0.000 0.343 225 Y C 0.417 176.265 175.900 -0.086 0.000 1.065 225 Y CA -1.136 56.944 58.100 -0.033 0.000 1.038 225 Y CB 2.295 40.646 38.460 -0.182 0.000 1.297 225 Y HN 0.640 nan 8.280 nan 0.000 0.467 226 G N 1.059 109.877 108.800 0.029 0.000 2.377 226 G HA2 0.527 4.486 3.960 -0.002 0.000 0.299 226 G HA3 0.527 4.486 3.960 -0.002 0.000 0.299 226 G C -1.601 173.073 174.900 -0.377 0.000 1.150 226 G CA -0.211 44.840 45.100 -0.081 0.000 0.847 226 G HN 0.274 nan 8.290 nan 0.000 0.501 227 F N 0.619 120.135 119.950 -0.723 0.000 2.443 227 F HA 0.541 5.067 4.527 -0.001 0.000 0.335 227 F C -0.551 174.756 175.800 -0.822 0.000 1.104 227 F CA -0.671 56.850 58.000 -0.799 0.000 1.013 227 F CB 1.976 40.051 39.000 -1.542 0.000 1.136 227 F HN 0.301 nan 8.300 nan 0.000 0.470 228 Y N 0.037 119.933 120.300 -0.675 0.000 2.446 228 Y HA 0.415 4.964 4.550 -0.002 0.000 0.345 228 Y C 0.285 175.842 175.900 -0.571 0.000 0.984 228 Y CA -1.712 55.963 58.100 -0.708 0.000 1.058 228 Y CB 1.380 39.108 38.460 -1.219 0.000 1.220 228 Y HN 0.441 nan 8.280 nan 0.000 0.455 229 T N 2.818 117.316 114.554 -0.093 0.000 2.902 229 T HA -0.067 4.281 4.350 -0.002 0.000 0.301 229 T C 0.009 174.768 174.700 0.097 0.000 1.012 229 T CA 0.036 62.169 62.100 0.055 0.000 1.151 229 T CB -0.127 68.815 68.868 0.123 0.000 0.946 229 T HN 0.495 nan 8.240 nan 0.000 0.542 230 H N 4.860 124.002 119.070 0.121 0.000 3.092 230 H HA 0.172 4.726 4.556 -0.002 0.000 0.263 230 H C 1.134 176.619 175.328 0.261 0.000 1.611 230 H CA -0.642 55.582 56.048 0.292 0.000 1.457 230 H CB -0.515 29.418 29.762 0.285 0.000 1.731 230 H HN 0.420 nan 8.280 nan 0.000 0.532 231 V N 5.146 125.304 119.914 0.406 0.000 2.223 231 V HA -0.379 3.740 4.120 -0.002 0.000 0.253 231 V C 2.264 178.612 176.094 0.422 0.000 1.061 231 V CA 2.367 64.889 62.300 0.369 0.000 1.035 231 V CB -1.110 30.899 31.823 0.311 0.000 0.653 231 V HN 0.607 nan 8.190 nan 0.000 0.454 232 F N 1.267 121.414 119.950 0.328 0.000 2.147 232 F HA -0.208 4.318 4.527 -0.002 0.000 0.301 232 F C 2.500 178.440 175.800 0.234 0.000 1.084 232 F CA 1.745 59.904 58.000 0.266 0.000 1.268 232 F CB -0.394 38.752 39.000 0.243 0.000 1.009 232 F HN -0.020 nan 8.300 nan 0.000 0.486 233 R N 0.257 120.850 120.500 0.155 0.000 2.377 233 R HA -0.023 4.316 4.340 -0.002 0.000 0.207 233 R C 0.962 177.210 176.300 -0.087 0.000 1.075 233 R CA 0.864 56.854 56.100 -0.183 0.000 1.035 233 R CB -0.485 29.601 30.300 -0.357 0.000 0.857 233 R HN 0.406 nan 8.270 nan 0.000 0.475 234 L N -0.977 120.271 121.223 0.042 0.000 3.410 234 L HA 0.185 4.523 4.340 -0.002 0.000 0.309 234 L C 1.609 178.594 176.870 0.193 0.000 1.254 234 L CA -0.165 54.768 54.840 0.155 0.000 1.048 234 L CB 0.356 42.570 42.059 0.259 0.000 1.442 234 L HN -0.119 nan 8.230 nan 0.000 0.615 235 K N 0.990 121.429 120.400 0.064 0.000 2.209 235 K HA -0.195 4.124 4.320 -0.002 0.000 0.204 235 K C 1.926 178.553 176.600 0.046 0.000 1.048 235 K CA 1.182 57.521 56.287 0.088 0.000 0.940 235 K CB 0.330 32.901 32.500 0.119 0.000 0.729 235 K HN -0.019 nan 8.250 nan 0.000 0.451 236 K N 0.420 120.831 120.400 0.017 0.000 2.032 236 K HA -0.192 4.127 4.320 -0.002 0.000 0.209 236 K C 1.488 178.126 176.600 0.064 0.000 1.048 236 K CA 1.744 58.044 56.287 0.021 0.000 0.927 236 K CB -0.626 31.882 32.500 0.012 0.000 0.712 236 K HN 0.347 nan 8.250 nan 0.000 0.441 237 W N 1.134 122.400 121.300 -0.058 0.000 2.329 237 W HA -0.183 4.476 4.660 -0.001 0.000 0.324 237 W C 1.617 178.078 176.519 -0.097 0.000 1.222 237 W CA 1.959 59.250 57.345 -0.091 0.000 1.270 237 W CB -0.753 28.623 29.460 -0.140 0.000 1.167 237 W HN 0.054 nan 8.180 nan 0.000 0.467 238 I N 0.816 121.251 120.570 -0.225 0.000 2.093 238 I HA -0.536 3.633 4.170 -0.002 0.000 0.239 238 I C 2.683 178.501 176.117 -0.497 0.000 1.026 238 I CA 2.445 63.436 61.300 -0.515 0.000 1.295 238 I CB -1.137 36.765 38.000 -0.163 0.000 1.007 238 I HN 0.225 nan 8.210 nan 0.000 0.401 239 Q N 0.500 120.138 119.800 -0.271 0.000 2.077 239 Q HA -0.308 4.031 4.340 -0.002 0.000 0.206 239 Q C 2.588 178.425 176.000 -0.272 0.000 0.989 239 Q CA 2.699 58.361 55.803 -0.235 0.000 0.853 239 Q CB -0.519 28.150 28.738 -0.115 0.000 0.907 239 Q HN 0.660 nan 8.270 nan 0.000 0.418 240 K N 0.974 121.228 120.400 -0.243 0.000 1.987 240 K HA -0.171 4.148 4.320 -0.002 0.000 0.216 240 K C 2.195 178.631 176.600 -0.274 0.000 1.051 240 K CA 1.994 58.156 56.287 -0.209 0.000 0.942 240 K CB -1.916 30.508 32.500 -0.126 0.000 0.722 240 K HN 0.298 nan 8.250 nan 0.000 0.444 241 V N -0.491 119.162 119.914 -0.434 0.000 2.490 241 V HA -0.127 3.992 4.120 -0.002 0.000 0.250 241 V C 2.278 178.173 176.094 -0.332 0.000 1.061 241 V CA 2.165 64.261 62.300 -0.339 0.000 1.064 241 V CB -0.428 31.006 31.823 -0.648 0.000 0.670 241 V HN 0.538 nan 8.190 nan 0.000 0.461 242 I N 0.453 120.652 120.570 -0.618 0.000 2.439 242 I HA -0.082 4.087 4.170 -0.002 0.000 0.251 242 I C 2.183 178.164 176.117 -0.227 0.000 1.139 242 I CA 1.560 62.455 61.300 -0.675 0.000 1.438 242 I CB -0.430 37.015 38.000 -0.925 0.000 1.085 242 I HN 0.314 nan 8.210 nan 0.000 0.427 243 D N 0.259 120.531 120.400 -0.214 0.000 2.162 243 D HA -0.169 4.470 4.640 -0.002 0.000 0.203 243 D C 1.984 178.180 176.300 -0.172 0.000 0.967 243 D CA 0.834 54.749 54.000 -0.142 0.000 0.840 243 D CB -0.196 40.522 40.800 -0.138 0.000 0.972 243 D HN 0.153 nan 8.370 nan 0.000 0.482 244 Q N -0.997 118.626 119.800 -0.294 0.000 2.557 244 Q HA 0.052 4.391 4.340 -0.002 0.000 0.217 244 Q C -0.716 174.610 176.000 -1.123 0.000 0.978 244 Q CA 0.494 55.911 55.803 -0.643 0.000 0.950 244 Q CB -0.076 28.212 28.738 -0.750 0.000 0.991 244 Q HN 0.111 nan 8.270 nan 0.000 0.533 245 F N 0.000 119.973 119.950 0.038 0.000 2.286 245 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 245 F CA 0.000 58.063 58.000 0.106 0.000 1.383 245 F CB 0.000 39.112 39.000 0.187 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574