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 1lgn_1_B DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.288 175.328 -0.067 0.000 0.993 1 H CA 0.000 56.013 56.048 -0.059 0.000 1.023 1 H CB 0.000 29.743 29.762 -0.032 0.000 1.292 2 T N 2.517 117.069 114.554 -0.003 0.000 2.856 2 T HA 0.156 4.506 4.350 0.000 0.000 0.283 2 T C -0.423 174.265 174.700 -0.021 0.000 1.008 2 T CA -0.631 61.445 62.100 -0.040 0.000 0.997 2 T CB 1.880 70.751 68.868 0.006 0.000 0.992 2 T HN 0.553 nan 8.240 nan 0.000 0.454 3 D N 2.518 122.888 120.400 -0.049 0.000 2.441 3 D HA 0.195 4.835 4.640 0.000 0.000 0.221 3 D C 0.187 176.361 176.300 -0.210 0.000 1.156 3 D CA -0.659 53.289 54.000 -0.088 0.000 0.896 3 D CB 0.446 41.239 40.800 -0.012 0.000 1.028 3 D HN 0.123 nan 8.370 nan 0.000 0.509 4 L N 2.517 123.455 121.223 -0.475 0.000 2.645 4 L HA 0.157 4.497 4.340 0.000 0.000 0.234 4 L C 0.640 177.305 176.870 -0.340 0.000 1.165 4 L CA 0.152 54.595 54.840 -0.661 0.000 0.944 4 L CB -1.195 39.958 42.059 -1.510 0.000 1.149 4 L HN 0.241 nan 8.230 nan 0.000 0.446 5 S N 0.315 115.951 115.700 -0.106 0.000 2.563 5 S HA 0.282 4.752 4.470 0.000 0.000 0.294 5 S C 1.417 176.064 174.600 0.077 0.000 1.279 5 S CA 0.681 58.945 58.200 0.106 0.000 1.069 5 S CB 0.132 63.383 63.200 0.086 0.000 0.828 5 S HN 0.710 nan 8.310 nan 0.000 0.497 6 G N 2.686 111.556 108.800 0.117 0.000 2.153 6 G HA2 -0.252 3.708 3.960 0.000 0.000 0.252 6 G HA3 -0.252 3.708 3.960 0.000 0.000 0.252 6 G C -0.088 174.820 174.900 0.014 0.000 0.994 6 G CA 0.625 45.745 45.100 0.035 0.000 0.698 6 G HN 0.611 nan 8.290 nan 0.000 0.521 7 K N -1.240 119.205 120.400 0.075 0.000 2.409 7 K HA 0.831 5.151 4.320 0.000 0.000 0.252 7 K C -0.286 176.394 176.600 0.132 0.000 1.036 7 K CA -0.486 55.819 56.287 0.029 0.000 0.871 7 K CB 3.003 35.463 32.500 -0.068 0.000 1.374 7 K HN 0.765 nan 8.250 nan 0.000 0.459 8 V N -2.070 117.879 119.914 0.059 0.000 3.178 8 V HA 0.570 4.690 4.120 0.000 0.000 0.302 8 V C -1.428 174.697 176.094 0.052 0.000 1.262 8 V CA -1.136 61.251 62.300 0.145 0.000 1.030 8 V CB 1.281 33.228 31.823 0.207 0.000 1.074 8 V HN 0.533 nan 8.190 nan 0.000 0.438 9 F N 2.301 122.392 119.950 0.234 0.000 2.420 9 F HA 0.662 5.189 4.527 0.000 0.000 0.352 9 F C 0.436 176.246 175.800 0.018 0.000 1.108 9 F CA -0.418 57.574 58.000 -0.014 0.000 1.162 9 F CB 1.722 40.669 39.000 -0.090 0.000 1.118 9 F HN 0.607 nan 8.300 nan 0.000 0.510 10 V N 5.731 125.689 119.914 0.073 0.000 2.357 10 V HA 0.501 4.621 4.120 0.000 0.000 0.284 10 V C -1.094 174.917 176.094 -0.139 0.000 1.018 10 V CA -0.668 61.692 62.300 0.100 0.000 0.841 10 V CB 0.376 32.258 31.823 0.098 0.000 0.991 10 V HN 0.478 nan 8.190 nan 0.000 0.437 11 F N 8.163 128.141 119.950 0.046 0.000 2.335 11 F HA 0.510 5.037 4.527 0.000 0.000 0.365 11 F C -1.563 174.133 175.800 -0.173 0.000 1.122 11 F CA -2.399 55.563 58.000 -0.065 0.000 1.151 11 F CB 1.209 40.241 39.000 0.053 0.000 1.282 11 F HN 0.426 nan 8.300 nan 0.000 0.513 12 P HA 0.003 nan 4.420 nan 0.000 0.245 12 P C -0.658 176.571 177.300 -0.119 0.000 1.212 12 P CA 0.529 63.500 63.100 -0.215 0.000 0.774 12 P CB 0.257 31.710 31.700 -0.412 0.000 0.999 13 R N -2.292 118.167 120.500 -0.069 0.000 2.692 13 R HA 0.437 4.777 4.340 0.000 0.000 0.269 13 R C -1.067 175.238 176.300 0.009 0.000 1.030 13 R CA -0.963 55.134 56.100 -0.005 0.000 0.882 13 R CB 0.646 30.994 30.300 0.079 0.000 1.250 13 R HN -0.263 nan 8.270 nan 0.000 0.465 14 E N 1.504 121.705 120.200 0.001 0.000 2.290 14 E HA 0.338 4.688 4.350 0.000 0.000 0.277 14 E C -0.951 175.677 176.600 0.046 0.000 1.035 14 E CA 0.031 56.433 56.400 0.004 0.000 0.873 14 E CB 0.673 30.369 29.700 -0.007 0.000 1.029 14 E HN 0.670 nan 8.360 nan 0.000 0.419 15 S N 1.834 117.570 115.700 0.059 0.000 2.643 15 S HA 0.244 4.714 4.470 0.000 0.000 0.270 15 S C -0.712 173.949 174.600 0.102 0.000 1.166 15 S CA -0.843 57.412 58.200 0.091 0.000 0.815 15 S CB 1.603 64.879 63.200 0.126 0.000 1.139 15 S HN 0.343 nan 8.310 nan 0.000 0.472 16 V N 1.030 121.025 119.914 0.134 0.000 3.006 16 V HA 0.417 4.537 4.120 0.000 0.000 0.357 16 V C 0.222 176.481 176.094 0.276 0.000 1.377 16 V CA 0.825 63.236 62.300 0.184 0.000 1.198 16 V CB -0.393 31.519 31.823 0.148 0.000 1.216 16 V HN 1.063 nan 8.190 nan 0.000 0.520 17 T N -0.715 113.995 114.554 0.259 0.000 3.280 17 T HA 0.224 4.574 4.350 0.000 0.000 0.256 17 T C 0.041 174.983 174.700 0.403 0.000 0.995 17 T CA 0.013 62.301 62.100 0.313 0.000 1.144 17 T CB 0.220 69.210 68.868 0.204 0.000 1.140 17 T HN 0.437 nan 8.240 nan 0.000 0.423 18 D N 3.244 123.814 120.400 0.283 0.000 2.455 18 D HA 0.324 4.964 4.640 0.000 0.000 0.241 18 D C 0.233 176.746 176.300 0.355 0.000 1.138 18 D CA 0.606 54.759 54.000 0.254 0.000 0.877 18 D CB 0.256 41.185 40.800 0.215 0.000 1.187 18 D HN 0.646 nan 8.370 nan 0.000 0.451 19 H N -2.473 116.676 119.070 0.131 0.000 2.921 19 H HA 0.417 4.973 4.556 0.000 0.000 0.287 19 H C -1.911 173.434 175.328 0.029 0.000 1.434 19 H CA -0.924 55.193 56.048 0.115 0.000 1.178 19 H CB -0.061 29.659 29.762 -0.070 0.000 1.836 19 H HN 0.150 nan 8.280 nan 0.000 0.495 20 V N 1.743 121.695 119.914 0.063 0.000 2.656 20 V HA 0.293 4.413 4.120 0.000 0.000 0.307 20 V C -0.325 175.765 176.094 -0.006 0.000 1.051 20 V CA -0.935 61.272 62.300 -0.154 0.000 0.893 20 V CB 1.803 33.317 31.823 -0.514 0.000 0.999 20 V HN 0.664 nan 8.190 nan 0.000 0.426 21 N N 3.569 122.277 118.700 0.014 0.000 2.425 21 N HA 0.458 5.198 4.740 0.000 0.000 0.268 21 N C -1.089 174.443 175.510 0.037 0.000 0.991 21 N CA -0.528 52.544 53.050 0.037 0.000 0.931 21 N CB 2.091 40.603 38.487 0.042 0.000 1.130 21 N HN 0.342 nan 8.380 nan 0.000 0.493 22 L N 3.386 124.618 121.223 0.014 0.000 2.292 22 L HA 0.487 4.827 4.340 0.000 0.000 0.284 22 L C 0.121 177.008 176.870 0.029 0.000 1.065 22 L CA -0.332 54.548 54.840 0.067 0.000 0.806 22 L CB 0.737 42.841 42.059 0.076 0.000 1.175 22 L HN 0.384 nan 8.230 nan 0.000 0.431 23 I N 2.542 123.142 120.570 0.051 0.000 2.362 23 I HA 0.408 4.578 4.170 0.000 0.000 0.289 23 I C 0.117 176.257 176.117 0.039 0.000 0.994 23 I CA -0.244 61.069 61.300 0.021 0.000 1.158 23 I CB 1.760 39.765 38.000 0.008 0.000 1.315 23 I HN 0.476 nan 8.210 nan 0.000 0.451 24 T N 6.258 120.830 114.554 0.029 0.000 2.912 24 T HA 0.472 4.822 4.350 0.000 0.000 0.299 24 T C -2.351 172.373 174.700 0.040 0.000 1.052 24 T CA -1.435 60.694 62.100 0.049 0.000 0.996 24 T CB 1.771 70.687 68.868 0.079 0.000 1.070 24 T HN 0.448 nan 8.240 nan 0.000 0.465 25 P HA 0.229 nan 4.420 nan 0.000 0.246 25 P C -0.260 177.074 177.300 0.057 0.000 1.686 25 P CA -0.329 62.797 63.100 0.044 0.000 0.867 25 P CB -0.384 31.340 31.700 0.040 0.000 1.733 26 L N 0.729 121.992 121.223 0.067 0.000 2.342 26 L HA 0.117 4.457 4.340 0.000 0.000 0.285 26 L C 1.135 178.050 176.870 0.076 0.000 1.095 26 L CA 0.546 55.441 54.840 0.091 0.000 0.843 26 L CB 0.197 42.332 42.059 0.127 0.000 1.201 26 L HN -0.019 nan 8.230 nan 0.000 0.445 27 E N 2.690 122.932 120.200 0.069 0.000 2.485 27 E HA 0.121 4.471 4.350 0.000 0.000 0.213 27 E C -0.006 176.624 176.600 0.050 0.000 0.923 27 E CA -0.096 56.335 56.400 0.052 0.000 1.054 27 E CB 0.700 30.423 29.700 0.037 0.000 1.077 27 E HN 0.368 nan 8.360 nan 0.000 0.509 28 K N 2.283 122.722 120.400 0.065 0.000 2.235 28 K HA 0.306 4.626 4.320 0.000 0.000 0.266 28 K C -2.734 173.923 176.600 0.095 0.000 0.980 28 K CA -2.426 53.895 56.287 0.055 0.000 0.849 28 K CB 1.307 33.837 32.500 0.051 0.000 1.098 28 K HN -0.233 nan 8.250 nan 0.000 0.445 29 P HA -0.148 nan 4.420 nan 0.000 0.263 29 P C -0.777 176.675 177.300 0.253 0.000 1.168 29 P CA -0.170 63.018 63.100 0.146 0.000 0.759 29 P CB 0.318 32.047 31.700 0.048 0.000 0.782 30 L N 3.499 124.914 121.223 0.320 0.000 2.349 30 L HA 0.164 4.504 4.340 0.000 0.000 0.275 30 L C 1.299 178.477 176.870 0.513 0.000 1.115 30 L CA 0.650 55.718 54.840 0.379 0.000 0.820 30 L CB 0.565 42.817 42.059 0.322 0.000 1.135 30 L HN 0.498 nan 8.230 nan 0.000 0.445 31 Q N 1.712 121.788 119.800 0.460 0.000 2.404 31 Q HA 0.239 4.579 4.340 0.000 0.000 0.262 31 Q C -0.501 175.614 176.000 0.192 0.000 0.846 31 Q CA 0.062 56.063 55.803 0.331 0.000 0.978 31 Q CB 0.883 29.815 28.738 0.323 0.000 1.156 31 Q HN 0.690 nan 8.270 nan 0.000 0.548 32 N N -0.235 118.620 118.700 0.259 0.000 2.284 32 N HA 0.486 5.226 4.740 0.000 0.000 0.289 32 N C -1.348 174.379 175.510 0.361 0.000 1.179 32 N CA -0.285 52.853 53.050 0.147 0.000 0.774 32 N CB 1.993 40.502 38.487 0.037 0.000 1.548 32 N HN 0.176 nan 8.380 nan 0.000 0.473 33 F N -2.162 117.892 119.950 0.173 0.000 2.842 33 F HA 0.673 5.200 4.527 0.000 0.000 0.319 33 F C -1.630 174.265 175.800 0.158 0.000 1.159 33 F CA -0.634 57.479 58.000 0.189 0.000 0.902 33 F CB 1.229 40.349 39.000 0.199 0.000 1.311 33 F HN 0.206 nan 8.300 nan 0.000 0.453 34 T N 2.939 117.806 114.554 0.520 0.000 3.032 34 T HA 0.632 4.982 4.350 0.000 0.000 0.312 34 T C -2.130 172.921 174.700 0.585 0.000 1.078 34 T CA -0.420 61.897 62.100 0.362 0.000 1.028 34 T CB 1.665 70.611 68.868 0.129 0.000 1.091 34 T HN 0.858 nan 8.240 nan 0.000 0.457 35 L N 3.123 124.599 121.223 0.420 0.000 2.362 35 L HA 0.874 5.214 4.340 0.000 0.000 0.275 35 L C -1.395 175.635 176.870 0.267 0.000 0.998 35 L CA -0.401 54.632 54.840 0.320 0.000 0.820 35 L CB 1.086 43.214 42.059 0.115 0.000 1.270 35 L HN 0.873 nan 8.230 nan 0.000 0.415 36 c N 4.932 123.740 118.600 0.347 0.000 2.698 36 c HA 0.915 5.485 4.570 0.000 0.000 0.309 36 c C -0.889 173.351 174.090 0.250 0.000 1.186 36 c CA -0.828 55.599 56.329 0.164 0.000 1.474 36 c CB 0.932 43.641 42.510 0.333 0.000 2.020 36 c HN 0.815 nan 8.230 nan 0.000 0.474 37 F N -0.474 119.448 119.950 -0.047 0.000 2.799 37 F HA 0.708 5.235 4.527 0.000 0.000 0.316 37 F C -1.171 174.639 175.800 0.016 0.000 1.155 37 F CA -1.206 56.780 58.000 -0.024 0.000 0.916 37 F CB 0.810 39.789 39.000 -0.036 0.000 1.294 37 F HN 0.417 nan 8.300 nan 0.000 0.447 38 R N 1.236 121.948 120.500 0.353 0.000 2.664 38 R HA 0.940 5.280 4.340 0.000 0.000 0.286 38 R C -1.168 175.503 176.300 0.617 0.000 0.967 38 R CA -1.121 55.251 56.100 0.452 0.000 0.933 38 R CB 2.028 32.623 30.300 0.493 0.000 1.146 38 R HN 1.020 nan 8.270 nan 0.000 0.468 39 A N 1.786 124.953 122.820 0.578 0.000 2.515 39 A HA 0.560 4.880 4.320 0.000 0.000 0.298 39 A C -2.052 175.717 177.584 0.308 0.000 1.059 39 A CA -0.527 51.836 52.037 0.542 0.000 0.698 39 A CB 1.769 21.109 19.000 0.567 0.000 1.289 39 A HN 0.620 nan 8.150 nan 0.000 0.404 40 Y N 1.171 121.483 120.300 0.020 0.000 2.315 40 Y HA 0.687 5.237 4.550 0.000 0.000 0.324 40 Y C -0.544 175.257 175.900 -0.165 0.000 1.062 40 Y CA -0.958 56.923 58.100 -0.365 0.000 1.159 40 Y CB 1.644 39.394 38.460 -1.183 0.000 1.145 40 Y HN 1.073 nan 8.280 nan 0.000 0.442 41 S N 3.502 119.176 115.700 -0.043 0.000 2.537 41 S HA 0.459 4.929 4.470 0.000 0.000 0.270 41 S C -1.131 173.366 174.600 -0.172 0.000 1.142 41 S CA -0.534 57.488 58.200 -0.296 0.000 0.870 41 S CB 1.031 63.946 63.200 -0.474 0.000 1.112 41 S HN 0.666 nan 8.310 nan 0.000 0.466 42 D N 2.631 122.884 120.400 -0.244 0.000 2.559 42 D HA 0.251 4.891 4.640 0.000 0.000 0.234 42 D C 0.015 176.396 176.300 0.135 0.000 1.226 42 D CA -0.366 53.553 54.000 -0.136 0.000 0.830 42 D CB -0.034 40.569 40.800 -0.328 0.000 1.028 42 D HN 0.262 nan 8.370 nan 0.000 0.492 43 L N 0.795 122.062 121.223 0.073 0.000 2.416 43 L HA 0.235 4.575 4.340 0.000 0.000 0.272 43 L C 1.314 178.315 176.870 0.217 0.000 1.161 43 L CA 0.375 55.251 54.840 0.061 0.000 0.845 43 L CB 1.267 43.226 42.059 -0.166 0.000 1.119 43 L HN -0.028 nan 8.230 nan 0.000 0.464 44 S N 2.812 118.575 115.700 0.105 0.000 2.456 44 S HA 0.111 4.581 4.470 0.000 0.000 0.224 44 S C 0.742 175.293 174.600 -0.082 0.000 1.035 44 S CA -0.008 58.144 58.200 -0.080 0.000 0.940 44 S CB 0.034 63.193 63.200 -0.069 0.000 0.799 44 S HN 0.721 nan 8.310 nan 0.000 0.508 45 R N 1.362 121.865 120.500 0.005 0.000 2.783 45 R HA 0.643 4.983 4.340 0.000 0.000 0.276 45 R C 0.184 176.474 176.300 -0.017 0.000 1.223 45 R CA -0.280 55.817 56.100 -0.005 0.000 1.173 45 R CB 0.075 30.391 30.300 0.027 0.000 1.157 45 R HN 0.077 nan 8.270 nan 0.000 0.600 46 A N 0.236 123.003 122.820 -0.087 0.000 2.322 46 A HA 0.501 4.821 4.320 0.000 0.000 0.269 46 A C -1.029 176.445 177.584 -0.184 0.000 1.094 46 A CA -0.509 51.344 52.037 -0.306 0.000 0.807 46 A CB 0.056 18.909 19.000 -0.246 0.000 1.047 46 A HN 0.741 nan 8.150 nan 0.000 0.487 47 Y N -1.062 118.979 120.300 -0.431 0.000 2.604 47 Y HA 0.624 5.174 4.550 0.000 0.000 0.331 47 Y C -0.274 175.449 175.900 -0.295 0.000 1.158 47 Y CA -0.824 57.135 58.100 -0.235 0.000 1.056 47 Y CB 0.652 39.084 38.460 -0.046 0.000 1.330 47 Y HN 0.629 nan 8.280 nan 0.000 0.457 48 S N 1.902 117.725 115.700 0.205 0.000 2.523 48 S HA 0.332 4.802 4.470 0.000 0.000 0.275 48 S C 0.157 174.882 174.600 0.209 0.000 1.281 48 S CA -0.478 57.880 58.200 0.264 0.000 1.050 48 S CB 0.534 63.884 63.200 0.250 0.000 0.937 48 S HN 0.690 nan 8.310 nan 0.000 0.492 49 L N 4.200 125.545 121.223 0.203 0.000 2.253 49 L HA 0.528 4.868 4.340 0.000 0.000 0.205 49 L C 0.084 176.910 176.870 -0.072 0.000 1.078 49 L CA 1.098 55.983 54.840 0.075 0.000 0.805 49 L CB -0.585 41.674 42.059 0.334 0.000 0.963 49 L HN 0.806 nan 8.230 nan 0.000 0.459 50 F N -0.455 119.444 119.950 -0.086 0.000 2.787 50 F HA 0.413 4.940 4.527 0.000 0.000 0.340 50 F C -0.366 175.441 175.800 0.012 0.000 1.232 50 F CA -0.602 57.334 58.000 -0.107 0.000 1.051 50 F CB 1.289 40.228 39.000 -0.102 0.000 1.330 50 F HN -0.293 nan 8.300 nan 0.000 0.522 51 S N 5.284 120.807 115.700 -0.296 0.000 2.489 51 S HA 0.609 5.079 4.470 0.000 0.000 0.291 51 S C -1.871 172.600 174.600 -0.215 0.000 1.151 51 S CA -0.264 57.847 58.200 -0.148 0.000 1.082 51 S CB 0.855 63.978 63.200 -0.129 0.000 1.019 51 S HN 0.594 nan 8.310 nan 0.000 0.492 52 Y N 4.909 125.127 120.300 -0.137 0.000 2.317 52 Y HA 0.539 5.089 4.550 0.000 0.000 0.325 52 Y C -1.308 174.601 175.900 0.015 0.000 1.066 52 Y CA -0.981 57.074 58.100 -0.075 0.000 1.203 52 Y CB 0.515 39.013 38.460 0.064 0.000 1.127 52 Y HN 0.654 nan 8.280 nan 0.000 0.451 53 N N 2.259 121.034 118.700 0.125 0.000 2.335 53 N HA 0.667 5.407 4.740 0.000 0.000 0.304 53 N C -0.663 174.986 175.510 0.231 0.000 1.135 53 N CA -0.341 52.825 53.050 0.193 0.000 0.817 53 N CB 2.088 40.673 38.487 0.164 0.000 1.294 53 N HN 0.648 nan 8.380 nan 0.000 0.497 54 T N -2.597 112.086 114.554 0.215 0.000 2.907 54 T HA 0.411 4.761 4.350 0.000 0.000 0.290 54 T C -0.449 174.105 174.700 -0.243 0.000 1.066 54 T CA -0.899 61.238 62.100 0.061 0.000 1.012 54 T CB 0.758 69.658 68.868 0.054 0.000 1.184 54 T HN 0.300 nan 8.240 nan 0.000 0.522 55 Q N 0.440 119.806 119.800 -0.724 0.000 2.247 55 Q HA 0.362 4.702 4.340 0.000 0.000 0.288 55 Q C 1.459 177.321 176.000 -0.230 0.000 1.079 55 Q CA 1.122 56.548 55.803 -0.629 0.000 0.932 55 Q CB 0.125 28.501 28.738 -0.604 0.000 1.133 55 Q HN 1.243 nan 8.270 nan 0.000 0.377 56 G N 2.990 111.712 108.800 -0.130 0.000 2.245 56 G HA2 -0.283 3.677 3.960 0.000 0.000 0.264 56 G HA3 -0.283 3.677 3.960 0.000 0.000 0.264 56 G C -0.001 174.895 174.900 -0.007 0.000 0.985 56 G CA -0.154 44.916 45.100 -0.050 0.000 0.625 56 G HN 0.494 nan 8.290 nan 0.000 0.536 57 R N 1.196 121.700 120.500 0.007 0.000 2.239 57 R HA 0.426 4.766 4.340 0.000 0.000 0.332 57 R C -0.869 175.470 176.300 0.065 0.000 0.988 57 R CA -0.684 55.446 56.100 0.051 0.000 0.859 57 R CB 1.126 31.479 30.300 0.088 0.000 1.148 57 R HN 0.346 nan 8.270 nan 0.000 0.482 58 D N 2.113 122.539 120.400 0.043 0.000 2.304 58 D HA 0.069 4.709 4.640 0.000 0.000 0.247 58 D C -0.055 176.251 176.300 0.010 0.000 1.089 58 D CA 0.031 54.047 54.000 0.026 0.000 0.910 58 D CB 0.664 41.464 40.800 -0.001 0.000 1.199 58 D HN 0.313 nan 8.370 nan 0.000 0.426 59 N N 2.204 120.893 118.700 -0.018 0.000 2.696 59 N HA -0.224 4.516 4.740 0.000 0.000 0.256 59 N C 0.439 175.968 175.510 0.033 0.000 1.031 59 N CA 0.746 53.759 53.050 -0.061 0.000 0.730 59 N CB -0.848 37.504 38.487 -0.225 0.000 0.894 59 N HN 0.581 nan 8.380 nan 0.000 0.544 60 E N 0.132 120.397 120.200 0.107 0.000 2.072 60 E HA 0.051 4.401 4.350 0.000 0.000 0.190 60 E C 0.357 176.964 176.600 0.011 0.000 0.982 60 E CA 0.869 57.343 56.400 0.123 0.000 0.803 60 E CB 0.199 30.067 29.700 0.280 0.000 0.755 60 E HN 0.442 nan 8.360 nan 0.000 0.453 61 L N 0.589 121.823 121.223 0.018 0.000 2.611 61 L HA 0.457 4.797 4.340 0.000 0.000 0.263 61 L C -2.169 174.779 176.870 0.131 0.000 0.969 61 L CA -0.907 53.876 54.840 -0.095 0.000 0.894 61 L CB 1.533 43.246 42.059 -0.577 0.000 1.229 61 L HN 0.025 nan 8.230 nan 0.000 0.416 62 L N 5.861 127.198 121.223 0.189 0.000 2.406 62 L HA 0.744 5.084 4.340 0.000 0.000 0.272 62 L C -1.434 175.667 176.870 0.384 0.000 0.980 62 L CA -0.385 54.603 54.840 0.247 0.000 0.831 62 L CB 2.258 44.324 42.059 0.011 0.000 1.253 62 L HN 0.310 nan 8.230 nan 0.000 0.406 63 V N 6.023 126.199 119.914 0.436 0.000 2.318 63 V HA 0.340 4.460 4.120 0.000 0.000 0.271 63 V C -0.931 175.460 176.094 0.496 0.000 1.030 63 V CA -0.369 62.228 62.300 0.494 0.000 0.844 63 V CB 0.570 32.699 31.823 0.510 0.000 1.015 63 V HN 0.696 nan 8.190 nan 0.000 0.460 64 Y N 4.396 124.890 120.300 0.324 0.000 2.393 64 Y HA 0.549 5.099 4.550 0.000 0.000 0.341 64 Y C 0.102 176.059 175.900 0.096 0.000 0.988 64 Y CA -1.178 57.039 58.100 0.195 0.000 1.078 64 Y CB 1.768 40.356 38.460 0.214 0.000 1.203 64 Y HN 0.557 nan 8.280 nan 0.000 0.453 65 K N 4.777 124.893 120.400 -0.474 0.000 2.292 65 K HA 0.206 4.526 4.320 0.000 0.000 0.270 65 K C 0.428 176.600 176.600 -0.714 0.000 1.062 65 K CA -0.343 55.584 56.287 -0.600 0.000 0.916 65 K CB 0.814 32.840 32.500 -0.790 0.000 1.166 65 K HN 0.717 nan 8.250 nan 0.000 0.458 66 E N 3.742 123.705 120.200 -0.395 0.000 2.051 66 E HA -0.146 4.204 4.350 0.000 0.000 0.192 66 E C 0.309 176.737 176.600 -0.286 0.000 0.991 66 E CA 1.309 57.568 56.400 -0.236 0.000 0.799 66 E CB -0.021 29.612 29.700 -0.112 0.000 0.748 66 E HN 0.766 nan 8.360 nan 0.000 0.449 67 R N -2.511 117.775 120.500 -0.356 0.000 2.888 67 R HA 0.259 4.599 4.340 0.000 0.000 0.277 67 R C -0.958 175.124 176.300 -0.365 0.000 0.981 67 R CA -0.692 55.215 56.100 -0.321 0.000 0.841 67 R CB 0.471 30.635 30.300 -0.227 0.000 1.405 67 R HN -0.186 nan 8.270 nan 0.000 0.472 68 V N 1.340 121.059 119.914 -0.324 0.000 2.617 68 V HA 0.268 4.388 4.120 0.000 0.000 0.304 68 V C 1.512 177.466 176.094 -0.234 0.000 1.040 68 V CA 1.627 63.759 62.300 -0.280 0.000 1.149 68 V CB 0.418 32.082 31.823 -0.265 0.000 0.914 68 V HN 1.073 nan 8.190 nan 0.000 0.487 69 G N 3.624 112.288 108.800 -0.226 0.000 2.198 69 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 69 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 69 G C 0.010 174.784 174.900 -0.209 0.000 1.025 69 G CA 0.536 45.551 45.100 -0.141 0.000 0.769 69 G HN 0.873 nan 8.290 nan 0.000 0.507 70 E N -0.525 119.414 120.200 -0.436 0.000 2.343 70 E HA 0.539 4.889 4.350 0.000 0.000 0.260 70 E C -1.004 175.269 176.600 -0.546 0.000 0.908 70 E CA -0.799 55.388 56.400 -0.356 0.000 0.814 70 E CB 0.850 30.399 29.700 -0.251 0.000 1.302 70 E HN 0.260 nan 8.360 nan 0.000 0.408 71 Y N 0.982 121.103 120.300 -0.298 0.000 2.360 71 Y HA 0.461 5.011 4.550 0.000 0.000 0.337 71 Y C 0.323 176.055 175.900 -0.281 0.000 1.039 71 Y CA -0.552 57.338 58.100 -0.349 0.000 1.109 71 Y CB 2.164 40.233 38.460 -0.652 0.000 1.201 71 Y HN 0.260 nan 8.280 nan 0.000 0.458 72 S N 3.072 118.860 115.700 0.147 0.000 2.568 72 S HA 0.706 5.176 4.470 0.000 0.000 0.302 72 S C -1.643 173.245 174.600 0.480 0.000 1.082 72 S CA -0.664 57.684 58.200 0.247 0.000 1.009 72 S CB 1.689 65.038 63.200 0.247 0.000 1.069 72 S HN 0.488 nan 8.310 nan 0.000 0.500 73 L N 2.507 123.958 121.223 0.379 0.000 2.436 73 L HA 0.622 4.962 4.340 0.000 0.000 0.268 73 L C -2.167 174.780 176.870 0.129 0.000 0.974 73 L CA -0.352 54.700 54.840 0.354 0.000 0.826 73 L CB 1.096 43.312 42.059 0.261 0.000 1.291 73 L HN 0.631 nan 8.230 nan 0.000 0.406 74 Y N 5.473 125.815 120.300 0.070 0.000 2.377 74 Y HA 0.695 5.245 4.550 0.000 0.000 0.339 74 Y C -0.273 175.551 175.900 -0.128 0.000 1.011 74 Y CA -0.742 57.349 58.100 -0.015 0.000 1.093 74 Y CB 1.959 40.414 38.460 -0.008 0.000 1.201 74 Y HN 0.314 nan 8.280 nan 0.000 0.455 75 I N 2.526 123.029 120.570 -0.111 0.000 2.468 75 I HA 0.279 4.449 4.170 0.000 0.000 0.284 75 I C 0.497 176.346 176.117 -0.447 0.000 1.038 75 I CA -0.776 60.294 61.300 -0.382 0.000 1.083 75 I CB 1.152 38.692 38.000 -0.767 0.000 1.223 75 I HN 0.839 nan 8.210 nan 0.000 0.443 76 G N 6.554 115.134 108.800 -0.366 0.000 2.371 76 G HA2 -0.328 3.632 3.960 0.000 0.000 0.299 76 G HA3 -0.328 3.632 3.960 0.000 0.000 0.299 76 G C 0.945 175.653 174.900 -0.320 0.000 1.014 76 G CA 0.835 45.679 45.100 -0.426 0.000 1.097 76 G HN 0.861 nan 8.290 nan 0.000 0.512 77 R N -2.438 118.031 120.500 -0.052 0.000 3.977 77 R HA -0.211 4.129 4.340 0.000 0.000 0.428 77 R C 0.792 177.233 176.300 0.234 0.000 1.079 77 R CA 1.933 58.099 56.100 0.109 0.000 1.269 77 R CB -1.761 28.570 30.300 0.051 0.000 1.856 77 R HN 0.827 nan 8.270 nan 0.000 0.551 78 H N 0.085 119.128 119.070 -0.044 0.000 2.496 78 H HA 0.492 5.048 4.556 0.000 0.000 0.342 78 H C 0.065 175.251 175.328 -0.237 0.000 1.170 78 H CA -0.829 55.147 56.048 -0.121 0.000 1.274 78 H CB 1.544 31.215 29.762 -0.152 0.000 1.538 78 H HN -0.033 nan 8.280 nan 0.000 0.542 79 K N 1.679 121.950 120.400 -0.215 0.000 2.469 79 K HA 0.465 4.785 4.320 0.000 0.000 0.254 79 K C -1.632 174.827 176.600 -0.234 0.000 0.939 79 K CA -0.766 55.246 56.287 -0.460 0.000 0.812 79 K CB 2.028 34.008 32.500 -0.867 0.000 1.301 79 K HN 0.426 nan 8.250 nan 0.000 0.433 80 V N -0.933 118.891 119.914 -0.149 0.000 2.876 80 V HA 0.723 4.843 4.120 0.000 0.000 0.312 80 V C -1.075 175.038 176.094 0.032 0.000 1.085 80 V CA -0.489 61.797 62.300 -0.023 0.000 0.945 80 V CB 1.786 33.647 31.823 0.064 0.000 1.017 80 V HN 0.798 nan 8.190 nan 0.000 0.428 81 T N 2.274 116.840 114.554 0.019 0.000 2.916 81 T HA 0.729 5.079 4.350 0.000 0.000 0.298 81 T C -0.496 174.187 174.700 -0.029 0.000 1.031 81 T CA -0.492 61.604 62.100 -0.006 0.000 0.993 81 T CB 1.763 70.607 68.868 -0.040 0.000 1.045 81 T HN 0.904 nan 8.240 nan 0.000 0.454 82 S N 1.686 117.319 115.700 -0.112 0.000 2.536 82 S HA 0.520 4.990 4.470 0.000 0.000 0.287 82 S C -0.685 173.842 174.600 -0.121 0.000 1.101 82 S CA -1.009 57.129 58.200 -0.103 0.000 0.950 82 S CB 1.604 64.760 63.200 -0.074 0.000 1.056 82 S HN 0.528 nan 8.310 nan 0.000 0.481 83 K N 1.124 121.476 120.400 -0.079 0.000 2.098 83 K HA 0.790 5.110 4.320 0.000 0.000 0.258 83 K C -0.963 175.612 176.600 -0.043 0.000 0.973 83 K CA -0.701 55.548 56.287 -0.063 0.000 0.898 83 K CB 1.732 34.195 32.500 -0.061 0.000 1.057 83 K HN 0.297 nan 8.250 nan 0.000 0.447 84 V N 2.782 122.687 119.914 -0.015 0.000 3.120 84 V HA 0.394 4.514 4.120 0.000 0.000 0.303 84 V C -1.531 174.568 176.094 0.007 0.000 1.238 84 V CA -0.893 61.406 62.300 -0.001 0.000 1.008 84 V CB 1.969 33.812 31.823 0.034 0.000 1.064 84 V HN 0.647 nan 8.190 nan 0.000 0.434 85 I N 5.099 125.671 120.570 0.004 0.000 2.352 85 I HA 0.492 4.662 4.170 0.000 0.000 0.290 85 I C 0.015 176.153 176.117 0.035 0.000 1.036 85 I CA 0.174 61.480 61.300 0.010 0.000 1.336 85 I CB 0.888 38.889 38.000 0.003 0.000 1.407 85 I HN 0.824 nan 8.210 nan 0.000 0.497 86 E N 5.881 126.110 120.200 0.048 0.000 2.412 86 E HA 0.514 4.864 4.350 0.000 0.000 0.279 86 E C -1.606 175.050 176.600 0.094 0.000 0.984 86 E CA -1.215 55.233 56.400 0.080 0.000 0.788 86 E CB 1.747 31.518 29.700 0.119 0.000 1.277 86 E HN 0.310 nan 8.360 nan 0.000 0.455 87 K N 0.601 121.067 120.400 0.110 0.000 2.090 87 K HA 0.523 4.843 4.320 0.000 0.000 0.250 87 K C -1.108 175.623 176.600 0.218 0.000 1.004 87 K CA -0.642 55.722 56.287 0.128 0.000 0.919 87 K CB 0.725 33.278 32.500 0.088 0.000 1.045 87 K HN 0.450 nan 8.250 nan 0.000 0.471 88 F N 1.579 121.549 119.950 0.034 0.000 2.588 88 F HA 0.402 4.929 4.527 0.000 0.000 0.318 88 F C -2.591 173.229 175.800 0.034 0.000 1.155 88 F CA -1.922 56.101 58.000 0.037 0.000 0.967 88 F CB 1.084 40.096 39.000 0.020 0.000 1.236 88 F HN 0.370 nan 8.300 nan 0.000 0.455 89 P HA 0.916 nan 4.420 nan 0.000 0.283 89 P C -1.738 175.534 177.300 -0.048 0.000 1.271 89 P CA -0.745 62.056 63.100 -0.500 0.000 0.841 89 P CB 1.820 33.144 31.700 -0.627 0.000 1.122 90 A N 0.629 123.515 122.820 0.110 0.000 2.590 90 A HA 0.585 4.905 4.320 0.000 0.000 0.296 90 A C -3.105 174.458 177.584 -0.036 0.000 1.050 90 A CA -1.088 50.972 52.037 0.039 0.000 0.697 90 A CB 0.241 19.262 19.000 0.036 0.000 1.277 90 A HN 0.356 nan 8.150 nan 0.000 0.411 91 P HA 0.438 nan 4.420 nan 0.000 0.271 91 P C -0.718 176.584 177.300 0.004 0.000 1.218 91 P CA -0.155 62.681 63.100 -0.440 0.000 0.780 91 P CB 1.102 32.454 31.700 -0.581 0.000 0.901 92 V N 2.358 122.356 119.914 0.141 0.000 3.007 92 V HA 0.401 4.521 4.120 0.000 0.000 0.311 92 V C -1.416 174.844 176.094 0.277 0.000 1.120 92 V CA -0.626 61.803 62.300 0.215 0.000 0.980 92 V CB 2.085 34.038 31.823 0.217 0.000 1.033 92 V HN 0.604 nan 8.190 nan 0.000 0.429 93 H N 6.161 125.320 119.070 0.149 0.000 2.708 93 H HA 0.536 5.092 4.556 0.000 0.000 0.320 93 H C -1.340 173.949 175.328 -0.065 0.000 0.991 93 H CA -0.429 55.693 56.048 0.122 0.000 1.243 93 H CB 1.330 31.306 29.762 0.356 0.000 1.446 93 H HN 0.585 nan 8.280 nan 0.000 0.502 94 I N 4.685 124.849 120.570 -0.676 0.000 2.441 94 I HA 0.255 4.425 4.170 0.000 0.000 0.295 94 I C -0.378 175.333 176.117 -0.676 0.000 0.994 94 I CA -0.690 60.219 61.300 -0.651 0.000 1.144 94 I CB 1.816 39.345 38.000 -0.784 0.000 1.314 94 I HN 0.499 nan 8.210 nan 0.000 0.445 95 c N 5.528 123.955 118.600 -0.288 0.000 2.446 95 c HA 0.573 5.143 4.570 0.000 0.000 0.329 95 c C -0.346 173.729 174.090 -0.025 0.000 1.166 95 c CA -0.619 55.629 56.329 -0.135 0.000 1.341 95 c CB 1.501 43.963 42.510 -0.079 0.000 1.970 95 c HN 0.568 nan 8.230 nan 0.000 0.452 96 V N 4.966 124.844 119.914 -0.061 0.000 2.604 96 V HA 0.946 5.066 4.120 0.000 0.000 0.305 96 V C -0.319 175.692 176.094 -0.139 0.000 1.043 96 V CA 0.148 62.310 62.300 -0.230 0.000 0.888 96 V CB 2.230 33.806 31.823 -0.410 0.000 0.995 96 V HN 1.027 nan 8.190 nan 0.000 0.429 97 S N 5.425 120.981 115.700 -0.239 0.000 2.549 97 S HA 0.802 5.272 4.470 0.000 0.000 0.280 97 S C -1.488 172.881 174.600 -0.384 0.000 1.109 97 S CA -0.678 57.321 58.200 -0.334 0.000 0.905 97 S CB 1.808 64.890 63.200 -0.197 0.000 1.081 97 S HN 1.211 nan 8.310 nan 0.000 0.477 98 W N 1.604 122.341 121.300 -0.938 0.000 3.032 98 W HA 0.661 5.321 4.660 0.000 0.000 0.335 98 W C -1.555 174.692 176.519 -0.454 0.000 1.154 98 W CA -0.472 56.482 57.345 -0.652 0.000 1.204 98 W CB 1.586 30.653 29.460 -0.655 0.000 1.416 98 W HN 0.948 nan 8.180 nan 0.000 0.521 99 E N 3.679 123.247 120.200 -1.053 0.000 2.283 99 E HA 0.220 4.570 4.350 0.000 0.000 0.258 99 E C -0.064 175.745 176.600 -1.319 0.000 0.893 99 E CA -0.133 55.728 56.400 -0.899 0.000 0.798 99 E CB 2.178 31.579 29.700 -0.498 0.000 1.242 99 E HN 0.404 nan 8.360 nan 0.000 0.414 100 S N 2.919 117.825 115.700 -1.323 0.000 2.374 100 S HA -0.227 4.243 4.470 0.000 0.000 0.227 100 S C 1.818 176.086 174.600 -0.553 0.000 1.037 100 S CA 2.475 60.041 58.200 -1.057 0.000 1.024 100 S CB -0.261 62.524 63.200 -0.692 0.000 0.861 100 S HN 0.692 nan 8.310 nan 0.000 0.456 101 S N 1.307 116.764 115.700 -0.404 0.000 2.372 101 S HA -0.162 4.308 4.470 0.000 0.000 0.227 101 S C 2.074 176.549 174.600 -0.208 0.000 1.044 101 S CA 1.960 60.014 58.200 -0.242 0.000 1.050 101 S CB -1.049 62.044 63.200 -0.177 0.000 0.901 101 S HN 0.794 nan 8.310 nan 0.000 0.447 102 S N -0.157 115.391 115.700 -0.253 0.000 2.492 102 S HA 0.499 4.969 4.470 0.000 0.000 0.218 102 S C 1.760 176.256 174.600 -0.174 0.000 1.016 102 S CA 0.597 58.689 58.200 -0.181 0.000 0.916 102 S CB -0.298 62.803 63.200 -0.166 0.000 0.791 102 S HN 1.591 nan 8.310 nan 0.000 0.513 103 G N 1.413 110.028 108.800 -0.307 0.000 2.179 103 G HA2 -0.199 3.761 3.960 0.000 0.000 0.260 103 G HA3 -0.199 3.761 3.960 0.000 0.000 0.260 103 G C 0.025 174.881 174.900 -0.074 0.000 0.977 103 G CA 0.103 45.110 45.100 -0.155 0.000 0.641 103 G HN 0.495 nan 8.290 nan 0.000 0.533 104 I N 1.989 122.447 120.570 -0.187 0.000 2.578 104 I HA 0.433 4.603 4.170 0.000 0.000 0.286 104 I C 1.110 177.204 176.117 -0.039 0.000 1.126 104 I CA 0.036 61.285 61.300 -0.085 0.000 1.380 104 I CB 0.095 38.033 38.000 -0.104 0.000 1.408 104 I HN 0.409 nan 8.210 nan 0.000 0.532 105 A N 6.986 129.865 122.820 0.097 0.000 2.301 105 A HA 0.479 4.799 4.320 0.000 0.000 0.298 105 A C 0.183 177.747 177.584 -0.034 0.000 1.185 105 A CA -0.509 51.573 52.037 0.075 0.000 0.830 105 A CB 0.633 19.691 19.000 0.096 0.000 1.112 105 A HN 0.757 nan 8.150 nan 0.000 0.508 106 E N 2.521 122.648 120.200 -0.121 0.000 2.244 106 E HA 0.518 4.868 4.350 0.000 0.000 0.260 106 E C -1.809 174.744 176.600 -0.078 0.000 0.884 106 E CA -0.340 56.030 56.400 -0.050 0.000 0.777 106 E CB 0.798 30.523 29.700 0.041 0.000 1.197 106 E HN 0.513 nan 8.360 nan 0.000 0.416 107 F N 2.984 122.916 119.950 -0.029 0.000 2.397 107 F HA 0.464 4.991 4.527 0.000 0.000 0.331 107 F C -0.507 175.215 175.800 -0.129 0.000 1.090 107 F CA -0.225 57.751 58.000 -0.039 0.000 1.065 107 F CB 1.017 39.956 39.000 -0.101 0.000 1.184 107 F HN 0.445 nan 8.300 nan 0.000 0.499 108 W N 5.244 126.564 121.300 0.032 0.000 2.533 108 W HA 0.456 5.116 4.660 0.000 0.000 0.291 108 W C -1.388 175.046 176.519 -0.141 0.000 1.013 108 W CA -0.530 56.775 57.345 -0.067 0.000 1.436 108 W CB 0.787 30.194 29.460 -0.089 0.000 1.291 108 W HN 0.039 nan 8.180 nan 0.000 0.396 109 I N 4.541 125.091 120.570 -0.034 0.000 2.337 109 I HA 0.080 4.250 4.170 0.000 0.000 0.291 109 I C 0.590 176.653 176.117 -0.090 0.000 1.046 109 I CA -0.490 60.739 61.300 -0.117 0.000 1.324 109 I CB 0.377 38.273 38.000 -0.174 0.000 1.409 109 I HN 0.486 nan 8.210 nan 0.000 0.494 110 N N 5.487 124.128 118.700 -0.097 0.000 2.714 110 N HA -0.196 4.544 4.740 0.000 0.000 0.253 110 N C 1.108 176.177 175.510 -0.735 0.000 1.024 110 N CA 1.077 53.939 53.050 -0.313 0.000 0.726 110 N CB -0.888 37.570 38.487 -0.049 0.000 0.908 110 N HN 1.098 nan 8.380 nan 0.000 0.542 111 G N -1.578 106.815 108.800 -0.677 0.000 2.168 111 G HA2 -0.328 3.632 3.960 0.000 0.000 0.257 111 G HA3 -0.328 3.632 3.960 0.000 0.000 0.257 111 G C 0.097 175.046 174.900 0.081 0.000 0.997 111 G CA 0.969 45.856 45.100 -0.355 0.000 0.708 111 G HN 0.543 nan 8.290 nan 0.000 0.520 112 T N 2.770 117.338 114.554 0.023 0.000 2.809 112 T HA 0.580 4.930 4.350 0.000 0.000 0.284 112 T C -2.486 172.001 174.700 -0.354 0.000 0.992 112 T CA -0.916 61.121 62.100 -0.104 0.000 0.957 112 T CB 3.121 71.924 68.868 -0.109 0.000 0.942 112 T HN 0.138 nan 8.240 nan 0.000 0.439 113 P HA 0.303 nan 4.420 nan 0.000 0.281 113 P C -0.519 176.445 177.300 -0.561 0.000 1.252 113 P CA -0.438 61.943 63.100 -1.198 0.000 0.778 113 P CB 0.947 31.725 31.700 -1.535 0.000 0.895 114 L N 2.721 123.703 121.223 -0.402 0.000 2.448 114 L HA 0.404 4.744 4.340 0.000 0.000 0.258 114 L C 0.798 177.567 176.870 -0.169 0.000 1.104 114 L CA -1.513 53.205 54.840 -0.204 0.000 0.800 114 L CB 0.464 42.460 42.059 -0.106 0.000 1.241 114 L HN 0.109 nan 8.230 nan 0.000 0.472 115 V N 0.934 120.788 119.914 -0.099 0.000 2.673 115 V HA -0.012 4.108 4.120 0.000 0.000 0.303 115 V C 0.488 176.567 176.094 -0.025 0.000 1.046 115 V CA -0.160 62.098 62.300 -0.070 0.000 1.126 115 V CB 0.315 32.108 31.823 -0.050 0.000 0.934 115 V HN 0.602 nan 8.190 nan 0.000 0.487 116 K N 4.427 124.808 120.400 -0.032 0.000 2.270 116 K HA 0.388 4.708 4.320 0.000 0.000 0.276 116 K C -0.296 176.315 176.600 0.019 0.000 1.023 116 K CA -0.490 55.796 56.287 -0.002 0.000 0.955 116 K CB 0.588 33.074 32.500 -0.023 0.000 0.975 116 K HN 0.467 nan 8.250 nan 0.000 0.471 117 K N 0.492 120.922 120.400 0.050 0.000 2.433 117 K HA 0.551 4.871 4.320 0.000 0.000 0.252 117 K C -0.386 176.250 176.600 0.060 0.000 1.015 117 K CA -0.946 55.372 56.287 0.051 0.000 0.860 117 K CB 2.212 34.758 32.500 0.077 0.000 1.359 117 K HN 0.807 nan 8.250 nan 0.000 0.452 118 G N 0.884 109.718 108.800 0.056 0.000 2.591 118 G HA2 0.742 4.702 3.960 0.000 0.000 0.306 118 G HA3 0.742 4.702 3.960 0.000 0.000 0.306 118 G C -1.130 173.834 174.900 0.106 0.000 1.334 118 G CA -0.700 44.450 45.100 0.082 0.000 0.981 118 G HN 0.508 nan 8.290 nan 0.000 0.491 119 L N -1.085 120.260 121.223 0.202 0.000 2.622 119 L HA 0.748 5.088 4.340 0.000 0.000 0.258 119 L C 0.107 177.180 176.870 0.338 0.000 0.996 119 L CA -1.439 53.520 54.840 0.199 0.000 0.858 119 L CB 1.858 43.984 42.059 0.112 0.000 1.449 119 L HN 0.621 nan 8.230 nan 0.000 0.411 120 R N 0.977 121.640 120.500 0.271 0.000 3.158 120 R HA -0.206 4.134 4.340 0.000 0.000 0.244 120 R C -0.260 176.283 176.300 0.405 0.000 0.900 120 R CA 0.872 57.134 56.100 0.271 0.000 0.618 120 R CB -1.233 29.064 30.300 -0.005 0.000 1.061 120 R HN 0.885 nan 8.270 nan 0.000 0.471 121 Q N 0.474 120.412 119.800 0.229 0.000 2.271 121 Q HA 0.235 4.575 4.340 0.000 0.000 0.273 121 Q C 1.118 177.167 176.000 0.081 0.000 1.051 121 Q CA 1.187 57.049 55.803 0.099 0.000 0.901 121 Q CB 0.598 29.357 28.738 0.035 0.000 1.174 121 Q HN 0.552 nan 8.270 nan 0.000 0.385 122 G N 3.243 112.027 108.800 -0.028 0.000 2.137 122 G HA2 -0.332 3.628 3.960 0.000 0.000 0.237 122 G HA3 -0.332 3.628 3.960 0.000 0.000 0.237 122 G C -0.699 174.162 174.900 -0.064 0.000 1.002 122 G CA 0.307 45.352 45.100 -0.092 0.000 0.702 122 G HN 0.693 nan 8.290 nan 0.000 0.515 123 Y N -0.534 119.729 120.300 -0.061 0.000 2.488 123 Y HA 0.744 5.294 4.550 0.000 0.000 0.325 123 Y C -0.487 175.358 175.900 -0.092 0.000 1.204 123 Y CA -1.601 56.530 58.100 0.052 0.000 1.229 123 Y CB 1.035 39.613 38.460 0.196 0.000 1.274 123 Y HN 0.020 nan 8.280 nan 0.000 0.493 124 F N 3.675 123.499 119.950 -0.211 0.000 2.536 124 F HA 0.375 4.902 4.527 0.000 0.000 0.322 124 F C -0.511 175.209 175.800 -0.132 0.000 1.144 124 F CA -1.141 56.853 58.000 -0.010 0.000 0.924 124 F CB 1.602 40.557 39.000 -0.076 0.000 1.181 124 F HN 0.375 nan 8.300 nan 0.000 0.438 125 V N 3.065 123.201 119.914 0.371 0.000 2.521 125 V HA 0.311 4.431 4.120 0.000 0.000 0.286 125 V C 0.461 176.704 176.094 0.249 0.000 1.034 125 V CA -0.506 61.978 62.300 0.306 0.000 1.045 125 V CB 0.504 32.413 31.823 0.143 0.000 0.974 125 V HN 0.640 nan 8.190 nan 0.000 0.480 126 E N 3.941 124.272 120.200 0.219 0.000 2.492 126 E HA 0.269 4.619 4.350 0.000 0.000 0.266 126 E C 0.437 177.183 176.600 0.244 0.000 1.047 126 E CA 0.871 57.377 56.400 0.177 0.000 0.968 126 E CB 0.958 30.742 29.700 0.140 0.000 0.960 126 E HN 1.077 nan 8.360 nan 0.000 0.452 127 A N 1.823 124.736 122.820 0.156 0.000 2.263 127 A HA 0.358 4.678 4.320 0.000 0.000 0.318 127 A C -0.340 177.298 177.584 0.090 0.000 1.111 127 A CA -0.420 51.708 52.037 0.153 0.000 0.901 127 A CB 0.566 19.632 19.000 0.110 0.000 1.280 127 A HN 0.673 nan 8.150 nan 0.000 0.503 128 Q N -1.188 118.652 119.800 0.066 0.000 2.455 128 Q HA -0.118 4.222 4.340 0.000 0.000 0.343 128 Q C -2.378 173.658 176.000 0.059 0.000 1.458 128 Q CA 0.526 56.360 55.803 0.052 0.000 0.923 128 Q CB -1.608 27.160 28.738 0.050 0.000 1.149 128 Q HN 0.683 nan 8.270 nan 0.000 0.357 129 P HA 0.381 nan 4.420 nan 0.000 0.287 129 P C -0.802 176.383 177.300 -0.192 0.000 1.296 129 P CA -0.552 62.396 63.100 -0.253 0.000 0.811 129 P CB 1.113 32.146 31.700 -1.111 0.000 1.211 130 K N 0.577 120.811 120.400 -0.275 0.000 2.572 130 K HA 0.492 4.812 4.320 0.000 0.000 0.244 130 K C -0.834 175.577 176.600 -0.315 0.000 0.965 130 K CA -0.248 55.817 56.287 -0.369 0.000 0.943 130 K CB -0.235 31.898 32.500 -0.611 0.000 1.154 130 K HN 0.334 nan 8.250 nan 0.000 0.447 131 I N 5.272 125.666 120.570 -0.293 0.000 2.307 131 I HA 0.283 4.453 4.170 0.000 0.000 0.289 131 I C -0.214 175.742 176.117 -0.267 0.000 1.021 131 I CA -1.141 59.965 61.300 -0.323 0.000 1.224 131 I CB 1.256 39.086 38.000 -0.283 0.000 1.376 131 I HN 0.275 nan 8.210 nan 0.000 0.470 132 V N 6.230 125.968 119.914 -0.292 0.000 2.815 132 V HA 0.655 4.775 4.120 0.000 0.000 0.314 132 V C -1.144 174.777 176.094 -0.289 0.000 1.064 132 V CA -0.683 61.493 62.300 -0.207 0.000 0.952 132 V CB 2.209 33.938 31.823 -0.158 0.000 1.020 132 V HN 0.503 nan 8.190 nan 0.000 0.439 133 L N 4.275 125.387 121.223 -0.184 0.000 2.346 133 L HA 0.934 5.274 4.340 0.000 0.000 0.276 133 L C 0.962 177.682 176.870 -0.252 0.000 1.006 133 L CA 1.211 55.920 54.840 -0.219 0.000 0.817 133 L CB 1.408 43.435 42.059 -0.052 0.000 1.272 133 L HN 1.276 nan 8.230 nan 0.000 0.421 134 G N 1.397 109.850 108.800 -0.579 0.000 2.195 134 G HA2 -0.158 3.802 3.960 0.000 0.000 0.246 134 G HA3 -0.158 3.802 3.960 0.000 0.000 0.246 134 G C 0.222 174.912 174.900 -0.349 0.000 0.984 134 G CA -0.064 44.637 45.100 -0.664 0.000 0.633 134 G HN 0.477 nan 8.290 nan 0.000 0.525 135 Q N -0.741 118.809 119.800 -0.416 0.000 2.626 135 Q HA 0.564 4.904 4.340 0.000 0.000 0.300 135 Q C -1.461 174.300 176.000 -0.398 0.000 0.988 135 Q CA -0.755 54.719 55.803 -0.549 0.000 0.761 135 Q CB 1.560 29.470 28.738 -1.381 0.000 1.494 135 Q HN 0.235 nan 8.270 nan 0.000 0.439 136 E N 1.732 121.778 120.200 -0.255 0.000 2.182 136 E HA 0.235 4.585 4.350 0.000 0.000 0.258 136 E C -1.102 175.527 176.600 0.048 0.000 0.879 136 E CA -0.316 56.042 56.400 -0.070 0.000 0.754 136 E CB 1.114 30.836 29.700 0.038 0.000 1.162 136 E HN 0.450 nan 8.360 nan 0.000 0.419 137 Q N 2.427 122.270 119.800 0.071 0.000 2.332 137 Q HA 0.098 4.438 4.340 0.000 0.000 0.263 137 Q C -0.298 175.749 176.000 0.079 0.000 0.979 137 Q CA 0.259 56.169 55.803 0.179 0.000 0.885 137 Q CB 0.835 29.642 28.738 0.114 0.000 1.218 137 Q HN 0.335 nan 8.270 nan 0.000 0.405 138 D N 0.056 120.498 120.400 0.070 0.000 2.503 138 D HA 0.107 4.747 4.640 0.000 0.000 0.218 138 D C -0.487 175.823 176.300 0.017 0.000 1.183 138 D CA 0.270 54.283 54.000 0.021 0.000 0.827 138 D CB 0.723 41.532 40.800 0.015 0.000 1.034 138 D HN 0.481 nan 8.370 nan 0.000 0.510 139 S N -1.259 114.457 115.700 0.027 0.000 2.752 139 S HA 0.291 4.761 4.470 0.000 0.000 0.284 139 S C -0.989 173.667 174.600 0.094 0.000 1.189 139 S CA -0.810 57.413 58.200 0.037 0.000 0.835 139 S CB 1.099 64.292 63.200 -0.012 0.000 1.192 139 S HN -0.072 nan 8.310 nan 0.000 0.506 140 Y N 1.978 122.252 120.300 -0.043 0.000 2.576 140 Y HA 0.448 4.998 4.550 0.000 0.000 0.348 140 Y C 1.462 177.331 175.900 -0.052 0.000 1.212 140 Y CA 0.351 58.426 58.100 -0.042 0.000 1.683 140 Y CB -0.719 37.718 38.460 -0.038 0.000 1.484 140 Y HN 1.404 nan 8.280 nan 0.000 0.477 141 G N 2.500 111.197 108.800 -0.170 0.000 2.176 141 G HA2 -0.171 3.789 3.960 0.000 0.000 0.253 141 G HA3 -0.171 3.789 3.960 0.000 0.000 0.253 141 G C 0.400 175.192 174.900 -0.181 0.000 0.979 141 G CA 0.063 45.047 45.100 -0.193 0.000 0.641 141 G HN 1.207 nan 8.290 nan 0.000 0.530 142 G N -1.675 106.988 108.800 -0.229 0.000 2.976 142 G HA2 0.626 4.586 3.960 0.000 0.000 0.276 142 G HA3 0.626 4.586 3.960 0.000 0.000 0.276 142 G C 0.078 174.696 174.900 -0.471 0.000 1.207 142 G CA 0.264 44.998 45.100 -0.610 0.000 0.803 142 G HN 0.835 nan 8.290 nan 0.000 0.572 143 K N 0.036 120.156 120.400 -0.466 0.000 3.653 143 K HA -0.142 4.178 4.320 0.000 0.000 0.275 143 K C -0.761 175.831 176.600 -0.013 0.000 0.962 143 K CA 0.338 56.505 56.287 -0.200 0.000 0.773 143 K CB -1.124 31.324 32.500 -0.086 0.000 1.463 143 K HN 0.206 nan 8.250 nan 0.000 0.450 144 F N 0.900 120.815 119.950 -0.059 0.000 2.429 144 F HA 0.179 4.706 4.527 0.000 0.000 0.348 144 F C 1.353 177.142 175.800 -0.019 0.000 1.109 144 F CA -0.749 57.219 58.000 -0.053 0.000 1.232 144 F CB 0.466 39.423 39.000 -0.070 0.000 1.157 144 F HN 0.025 nan 8.300 nan 0.000 0.564 145 D N 2.289 122.806 120.400 0.195 0.000 2.256 145 D HA 0.154 4.794 4.640 0.000 0.000 0.240 145 D C 1.232 177.593 176.300 0.102 0.000 1.062 145 D CA -0.355 53.715 54.000 0.116 0.000 0.832 145 D CB 1.740 42.593 40.800 0.088 0.000 1.135 145 D HN 0.564 nan 8.370 nan 0.000 0.484 146 R N 1.588 122.141 120.500 0.089 0.000 2.096 146 R HA -0.130 4.210 4.340 0.000 0.000 0.235 146 R C 1.433 177.769 176.300 0.060 0.000 1.127 146 R CA 1.496 57.639 56.100 0.071 0.000 0.968 146 R CB 0.078 30.417 30.300 0.064 0.000 0.861 146 R HN 0.352 nan 8.270 nan 0.000 0.440 147 S N -0.381 115.359 115.700 0.066 0.000 2.603 147 S HA -0.036 4.434 4.470 0.000 0.000 0.229 147 S C 1.239 175.898 174.600 0.098 0.000 0.972 147 S CA 0.424 58.665 58.200 0.069 0.000 0.935 147 S CB 0.255 63.493 63.200 0.065 0.000 0.769 147 S HN 0.484 nan 8.310 nan 0.000 0.536 148 Q N 1.442 121.309 119.800 0.112 0.000 2.217 148 Q HA 0.200 4.540 4.340 0.000 0.000 0.217 148 Q C 0.057 176.134 176.000 0.128 0.000 0.844 148 Q CA -0.105 55.798 55.803 0.167 0.000 0.957 148 Q CB 0.780 29.650 28.738 0.221 0.000 1.127 148 Q HN 0.681 nan 8.270 nan 0.000 0.503 149 S N 0.417 116.153 115.700 0.059 0.000 2.560 149 S HA 0.143 4.613 4.470 0.000 0.000 0.284 149 S C -0.365 174.231 174.600 -0.006 0.000 1.327 149 S CA -0.557 57.643 58.200 0.001 0.000 1.055 149 S CB 0.432 63.624 63.200 -0.014 0.000 0.868 149 S HN 0.246 nan 8.310 nan 0.000 0.506 150 F N 3.385 123.184 119.950 -0.251 0.000 2.408 150 F HA 0.600 5.127 4.527 0.000 0.000 0.344 150 F C -0.335 175.233 175.800 -0.387 0.000 1.112 150 F CA -0.951 56.806 58.000 -0.406 0.000 1.096 150 F CB 1.354 40.076 39.000 -0.463 0.000 1.129 150 F HN 0.617 nan 8.300 nan 0.000 0.486 151 V N 6.924 126.205 119.914 -1.056 0.000 2.482 151 V HA 0.992 5.112 4.120 0.000 0.000 0.295 151 V C -0.509 174.963 176.094 -1.036 0.000 1.026 151 V CA 0.619 62.495 62.300 -0.707 0.000 0.856 151 V CB 0.688 32.310 31.823 -0.335 0.000 1.001 151 V HN 1.363 nan 8.190 nan 0.000 0.424 152 G N 5.236 113.636 108.800 -0.667 0.000 2.398 152 G HA2 0.270 4.230 3.960 0.000 0.000 0.251 152 G HA3 0.270 4.230 3.960 0.000 0.000 0.251 152 G C -1.318 173.718 174.900 0.226 0.000 1.277 152 G CA -0.309 44.544 45.100 -0.413 0.000 0.927 152 G HN 0.816 nan 8.290 nan 0.000 0.477 153 E N -0.532 119.923 120.200 0.426 0.000 2.227 153 E HA 0.717 5.067 4.350 0.000 0.000 0.268 153 E C -0.897 176.164 176.600 0.768 0.000 0.907 153 E CA -0.715 56.079 56.400 0.657 0.000 0.786 153 E CB 2.750 32.841 29.700 0.652 0.000 1.191 153 E HN 0.407 nan 8.360 nan 0.000 0.411 154 I N 1.167 122.138 120.570 0.668 0.000 2.619 154 I HA 0.618 4.788 4.170 0.000 0.000 0.292 154 I C -0.056 176.222 176.117 0.268 0.000 1.100 154 I CA -0.652 60.916 61.300 0.446 0.000 1.043 154 I CB 2.249 40.409 38.000 0.266 0.000 1.239 154 I HN 0.681 nan 8.210 nan 0.000 0.420 155 G N 2.101 110.898 108.800 -0.004 0.000 2.687 155 G HA2 0.464 4.424 3.960 0.000 0.000 0.291 155 G HA3 0.464 4.424 3.960 0.000 0.000 0.291 155 G C -1.250 173.101 174.900 -0.914 0.000 1.420 155 G CA -0.480 44.290 45.100 -0.550 0.000 0.796 155 G HN 0.546 nan 8.290 nan 0.000 0.485 156 D N -1.032 118.409 120.400 -1.598 0.000 2.686 156 D HA -0.140 4.500 4.640 0.000 0.000 0.235 156 D C 0.267 176.275 176.300 -0.486 0.000 1.160 156 D CA 0.514 53.981 54.000 -0.888 0.000 0.645 156 D CB -0.617 40.116 40.800 -0.112 0.000 1.039 156 D HN 0.319 nan 8.370 nan 0.000 0.423 157 L N 0.605 121.311 121.223 -0.862 0.000 2.331 157 L HA 0.446 4.786 4.340 0.000 0.000 0.278 157 L C -0.643 176.064 176.870 -0.271 0.000 1.106 157 L CA -0.264 54.461 54.840 -0.192 0.000 0.824 157 L CB 0.054 42.090 42.059 -0.038 0.000 1.142 157 L HN 0.116 nan 8.230 nan 0.000 0.443 158 Y N 5.095 125.410 120.300 0.025 0.000 2.513 158 Y HA 0.548 5.098 4.550 0.000 0.000 0.340 158 Y C -0.183 175.511 175.900 -0.343 0.000 1.055 158 Y CA -0.650 57.285 58.100 -0.274 0.000 1.020 158 Y CB 1.923 40.025 38.460 -0.595 0.000 1.301 158 Y HN 0.595 nan 8.280 nan 0.000 0.453 159 M N 3.998 123.431 119.600 -0.279 0.000 2.183 159 M HA 0.416 4.896 4.480 0.000 0.000 0.277 159 M C -2.154 174.132 176.300 -0.024 0.000 0.995 159 M CA -0.258 55.035 55.300 -0.011 0.000 0.969 159 M CB 1.625 34.283 32.600 0.097 0.000 1.659 159 M HN 0.707 nan 8.290 nan 0.000 0.462 160 W N 2.867 124.286 121.300 0.198 0.000 2.509 160 W HA 0.279 4.939 4.660 0.000 0.000 0.351 160 W C 0.472 177.108 176.519 0.196 0.000 1.107 160 W CA -0.383 57.063 57.345 0.168 0.000 1.264 160 W CB 1.173 30.705 29.460 0.120 0.000 1.312 160 W HN 0.689 nan 8.180 nan 0.000 0.608 161 D N -0.764 119.878 120.400 0.404 0.000 2.328 161 D HA -0.035 4.605 4.640 0.000 0.000 0.221 161 D C 0.522 176.983 176.300 0.269 0.000 1.072 161 D CA 0.115 54.309 54.000 0.323 0.000 0.850 161 D CB -0.068 40.879 40.800 0.245 0.000 0.922 161 D HN 0.103 nan 8.370 nan 0.000 0.516 162 S N -1.182 114.664 115.700 0.242 0.000 2.726 162 S HA 0.614 5.084 4.470 0.000 0.000 0.308 162 S C -0.315 174.310 174.600 0.041 0.000 1.115 162 S CA -0.941 57.326 58.200 0.112 0.000 0.965 162 S CB 1.862 65.100 63.200 0.062 0.000 1.145 162 S HN -0.098 nan 8.310 nan 0.000 0.532 163 V N 2.311 122.196 119.914 -0.048 0.000 2.320 163 V HA 0.295 4.415 4.120 0.000 0.000 0.265 163 V C -0.448 175.544 176.094 -0.169 0.000 1.048 163 V CA -0.575 61.656 62.300 -0.116 0.000 0.865 163 V CB 0.161 31.903 31.823 -0.135 0.000 1.043 163 V HN 0.683 nan 8.190 nan 0.000 0.474 164 L N 9.706 130.774 121.223 -0.258 0.000 2.485 164 L HA 0.278 4.618 4.340 0.000 0.000 0.275 164 L C -1.521 175.167 176.870 -0.304 0.000 1.207 164 L CA -0.553 54.070 54.840 -0.361 0.000 0.855 164 L CB 0.184 41.890 42.059 -0.588 0.000 1.114 164 L HN 0.441 nan 8.230 nan 0.000 0.485 165 P HA 0.264 nan 4.420 nan 0.000 0.278 165 P C -2.387 174.724 177.300 -0.315 0.000 1.258 165 P CA -1.718 61.251 63.100 -0.218 0.000 0.811 165 P CB 0.524 32.127 31.700 -0.162 0.000 1.063 166 P HA -0.253 nan 4.420 nan 0.000 0.217 166 P C 1.537 178.615 177.300 -0.371 0.000 1.158 166 P CA 1.958 64.813 63.100 -0.408 0.000 0.887 166 P CB -0.148 31.503 31.700 -0.083 0.000 0.792 167 E N -0.886 119.182 120.200 -0.220 0.000 2.204 167 E HA -0.190 4.160 4.350 0.000 0.000 0.195 167 E C 1.383 177.857 176.600 -0.211 0.000 0.990 167 E CA 1.363 57.658 56.400 -0.175 0.000 0.821 167 E CB -1.589 28.044 29.700 -0.111 0.000 0.750 167 E HN 0.297 nan 8.360 nan 0.000 0.477 168 N N 0.630 119.165 118.700 -0.275 0.000 2.354 168 N HA 0.019 4.759 4.740 0.000 0.000 0.179 168 N C 1.792 177.085 175.510 -0.361 0.000 1.021 168 N CA 0.518 53.382 53.050 -0.310 0.000 0.887 168 N CB -0.007 38.254 38.487 -0.378 0.000 0.974 168 N HN 0.174 nan 8.380 nan 0.000 0.437 169 I N 0.900 121.196 120.570 -0.456 0.000 2.193 169 I HA -0.143 4.027 4.170 0.000 0.000 0.240 169 I C 2.058 178.025 176.117 -0.250 0.000 1.084 169 I CA 0.796 61.806 61.300 -0.483 0.000 1.365 169 I CB -0.941 36.468 38.000 -0.984 0.000 1.064 169 I HN 0.076 nan 8.210 nan 0.000 0.410 170 L N 0.167 121.240 121.223 -0.249 0.000 2.127 170 L HA -0.196 4.144 4.340 0.000 0.000 0.211 170 L C 2.648 179.510 176.870 -0.014 0.000 1.089 170 L CA 0.966 55.777 54.840 -0.049 0.000 0.757 170 L CB -0.500 41.533 42.059 -0.042 0.000 0.899 170 L HN 0.166 nan 8.230 nan 0.000 0.434 171 S N -0.363 115.286 115.700 -0.085 0.000 2.355 171 S HA -0.137 4.333 4.470 0.000 0.000 0.222 171 S C 2.239 176.791 174.600 -0.079 0.000 1.031 171 S CA 1.117 59.268 58.200 -0.081 0.000 0.993 171 S CB -0.245 62.898 63.200 -0.095 0.000 0.859 171 S HN 0.503 nan 8.310 nan 0.000 0.453 172 A N 0.647 123.432 122.820 -0.059 0.000 1.883 172 A HA -0.181 4.140 4.320 0.000 0.000 0.217 172 A C 1.984 179.519 177.584 -0.082 0.000 1.186 172 A CA 1.898 53.938 52.037 0.006 0.000 0.624 172 A CB -1.051 18.033 19.000 0.141 0.000 0.822 172 A HN 0.610 nan 8.150 nan 0.000 0.444 173 Y N 0.593 120.695 120.300 -0.330 0.000 2.224 173 Y HA -0.177 4.373 4.550 0.000 0.000 0.289 173 Y C 2.173 177.833 175.900 -0.399 0.000 1.146 173 Y CA 2.184 59.831 58.100 -0.755 0.000 1.182 173 Y CB -0.447 37.765 38.460 -0.413 0.000 0.983 173 Y HN 0.456 nan 8.280 nan 0.000 0.524 174 Q N -0.576 119.012 119.800 -0.353 0.000 2.444 174 Q HA 0.178 4.518 4.340 0.000 0.000 0.206 174 Q C 1.346 177.199 176.000 -0.245 0.000 0.948 174 Q CA 0.621 56.218 55.803 -0.344 0.000 0.946 174 Q CB 0.182 28.816 28.738 -0.174 0.000 1.027 174 Q HN 0.685 nan 8.270 nan 0.000 0.513 175 G N 0.861 109.538 108.800 -0.205 0.000 2.159 175 G HA2 -0.236 3.724 3.960 0.000 0.000 0.227 175 G HA3 -0.236 3.724 3.960 0.000 0.000 0.227 175 G C 0.401 175.258 174.900 -0.071 0.000 0.986 175 G CA 0.341 45.368 45.100 -0.121 0.000 0.651 175 G HN 0.364 nan 8.290 nan 0.000 0.523 176 T N -0.335 114.173 114.554 -0.077 0.000 3.514 176 T HA 0.627 4.977 4.350 0.000 0.000 0.259 176 T C -1.911 172.753 174.700 -0.061 0.000 1.466 176 T CA -0.955 61.112 62.100 -0.054 0.000 1.562 176 T CB 2.346 71.186 68.868 -0.046 0.000 0.924 176 T HN 0.313 nan 8.240 nan 0.000 0.678 177 P HA 0.309 nan 4.420 nan 0.000 0.272 177 P C -0.207 177.094 177.300 0.001 0.000 1.230 177 P CA -0.639 62.411 63.100 -0.084 0.000 0.788 177 P CB 0.996 32.490 31.700 -0.342 0.000 0.949 178 L N 3.602 124.904 121.223 0.132 0.000 2.436 178 L HA 0.318 4.658 4.340 0.000 0.000 0.265 178 L C -1.942 175.157 176.870 0.382 0.000 1.168 178 L CA -1.586 53.377 54.840 0.206 0.000 0.815 178 L CB -0.707 41.438 42.059 0.143 0.000 1.109 178 L HN 0.306 nan 8.230 nan 0.000 0.462 179 P HA 0.143 nan 4.420 nan 0.000 0.267 179 P C -1.112 176.308 177.300 0.201 0.000 1.209 179 P CA -0.073 63.143 63.100 0.193 0.000 0.763 179 P CB 0.624 32.406 31.700 0.137 0.000 0.816 180 A N 3.459 126.222 122.820 -0.095 0.000 2.302 180 A HA 0.348 4.668 4.320 0.000 0.000 0.285 180 A C 0.912 178.409 177.584 -0.145 0.000 1.105 180 A CA -0.350 51.359 52.037 -0.547 0.000 0.816 180 A CB 0.209 18.700 19.000 -0.848 0.000 1.067 180 A HN 0.651 nan 8.150 nan 0.000 0.489 181 N N 0.411 119.067 118.700 -0.073 0.000 2.227 181 N HA 0.103 4.843 4.740 0.000 0.000 0.196 181 N C 0.543 176.079 175.510 0.044 0.000 1.142 181 N CA 0.487 53.557 53.050 0.034 0.000 0.887 181 N CB 0.026 38.576 38.487 0.106 0.000 1.022 181 N HN 0.513 nan 8.380 nan 0.000 0.500 182 I N -1.036 119.555 120.570 0.035 0.000 3.172 182 I HA 0.230 4.400 4.170 0.000 0.000 0.278 182 I C -0.548 175.610 176.117 0.067 0.000 1.174 182 I CA 0.274 61.623 61.300 0.082 0.000 1.445 182 I CB 0.408 38.491 38.000 0.138 0.000 1.175 182 I HN 0.002 nan 8.210 nan 0.000 0.447 183 L N 0.872 122.104 121.223 0.016 0.000 2.543 183 L HA 0.447 4.787 4.340 0.000 0.000 0.265 183 L C -1.415 175.425 176.870 -0.050 0.000 0.945 183 L CA -0.273 54.588 54.840 0.035 0.000 0.869 183 L CB 1.781 43.909 42.059 0.114 0.000 1.294 183 L HN -0.079 nan 8.230 nan 0.000 0.405 184 D N 2.004 122.381 120.400 -0.038 0.000 2.757 184 D HA 0.107 4.747 4.640 0.000 0.000 0.249 184 D C 0.234 176.460 176.300 -0.123 0.000 1.168 184 D CA -0.405 53.543 54.000 -0.086 0.000 0.870 184 D CB 1.594 42.406 40.800 0.019 0.000 1.411 184 D HN 0.638 nan 8.370 nan 0.000 0.525 185 W N 3.222 124.085 121.300 -0.727 0.000 2.392 185 W HA -0.121 4.539 4.660 0.000 0.000 0.279 185 W C 0.984 177.398 176.519 -0.174 0.000 1.225 185 W CA 0.696 57.747 57.345 -0.491 0.000 1.233 185 W CB 0.529 29.562 29.460 -0.712 0.000 1.122 185 W HN 0.569 nan 8.180 nan 0.000 0.561 186 Q N -0.489 119.329 119.800 0.030 0.000 2.365 186 Q HA 0.159 4.499 4.340 0.000 0.000 0.203 186 Q C 0.383 176.401 176.000 0.031 0.000 0.929 186 Q CA 0.354 56.182 55.803 0.043 0.000 0.948 186 Q CB 0.403 29.232 28.738 0.150 0.000 1.043 186 Q HN 0.102 nan 8.270 nan 0.000 0.505 187 A N 0.890 123.712 122.820 0.004 0.000 3.426 187 A HA 0.277 4.597 4.320 0.000 0.000 0.222 187 A C -1.171 176.449 177.584 0.060 0.000 1.090 187 A CA -0.578 51.500 52.037 0.069 0.000 1.026 187 A CB 0.017 18.930 19.000 -0.146 0.000 1.342 187 A HN 0.206 nan 8.150 nan 0.000 0.695 188 L N 0.613 121.853 121.223 0.029 0.000 2.350 188 L HA 0.592 4.932 4.340 0.000 0.000 0.275 188 L C -0.046 176.914 176.870 0.151 0.000 1.099 188 L CA -0.040 54.845 54.840 0.075 0.000 0.808 188 L CB 1.036 43.077 42.059 -0.029 0.000 1.149 188 L HN 0.413 nan 8.230 nan 0.000 0.442 189 N N 3.144 121.930 118.700 0.144 0.000 2.706 189 N HA 0.303 5.043 4.740 0.000 0.000 0.240 189 N C -1.502 174.073 175.510 0.108 0.000 1.039 189 N CA -0.340 52.743 53.050 0.056 0.000 0.888 189 N CB 0.234 38.745 38.487 0.040 0.000 1.128 189 N HN 0.466 nan 8.380 nan 0.000 0.512 190 Y N -0.468 119.840 120.300 0.013 0.000 2.659 190 Y HA 0.754 5.304 4.550 0.000 0.000 0.333 190 Y C -0.573 175.311 175.900 -0.027 0.000 1.064 190 Y CA -1.112 56.993 58.100 0.008 0.000 1.141 190 Y CB 1.340 39.844 38.460 0.074 0.000 1.316 190 Y HN 0.125 nan 8.280 nan 0.000 0.509 191 E N 1.820 122.108 120.200 0.146 0.000 2.409 191 E HA 0.359 4.710 4.350 0.000 0.000 0.259 191 E C -1.367 175.241 176.600 0.012 0.000 0.932 191 E CA -0.358 56.056 56.400 0.025 0.000 0.809 191 E CB 1.611 31.298 29.700 -0.022 0.000 1.341 191 E HN 0.590 nan 8.360 nan 0.000 0.405 192 I N 3.427 124.025 120.570 0.047 0.000 2.471 192 I HA 0.172 4.342 4.170 0.000 0.000 0.286 192 I C 0.223 176.257 176.117 -0.137 0.000 1.079 192 I CA 0.057 61.314 61.300 -0.071 0.000 1.398 192 I CB 0.261 38.263 38.000 0.003 0.000 1.403 192 I HN 0.212 nan 8.210 nan 0.000 0.530 193 R N 4.769 125.102 120.500 -0.278 0.000 2.513 193 R HA 0.610 4.950 4.340 0.000 0.000 0.301 193 R C 0.107 176.295 176.300 -0.188 0.000 0.968 193 R CA -0.300 55.626 56.100 -0.289 0.000 0.872 193 R CB 1.685 31.632 30.300 -0.589 0.000 1.177 193 R HN 0.927 nan 8.270 nan 0.000 0.444 194 G N 2.008 110.784 108.800 -0.040 0.000 2.584 194 G HA2 -0.337 3.623 3.960 0.000 0.000 0.229 194 G HA3 -0.337 3.623 3.960 0.000 0.000 0.229 194 G C -1.273 173.698 174.900 0.118 0.000 1.320 194 G CA -0.361 44.774 45.100 0.058 0.000 0.891 194 G HN 0.503 nan 8.290 nan 0.000 0.573 195 Y N 1.283 121.582 120.300 -0.002 0.000 2.600 195 Y HA 0.545 5.096 4.550 0.000 0.000 0.351 195 Y C 0.437 176.311 175.900 -0.044 0.000 1.042 195 Y CA -0.933 57.160 58.100 -0.011 0.000 1.333 195 Y CB 0.366 38.834 38.460 0.014 0.000 1.172 195 Y HN 1.338 nan 8.280 nan 0.000 0.517 196 V N 7.693 127.588 119.914 -0.032 0.000 2.610 196 V HA 0.518 4.638 4.120 0.000 0.000 0.298 196 V C -1.523 174.487 176.094 -0.140 0.000 1.067 196 V CA -0.766 61.359 62.300 -0.291 0.000 0.894 196 V CB 1.194 32.692 31.823 -0.543 0.000 1.015 196 V HN 0.418 nan 8.190 nan 0.000 0.432 197 I N 6.462 126.943 120.570 -0.148 0.000 2.566 197 I HA 0.522 4.692 4.170 0.000 0.000 0.303 197 I C 0.235 176.357 176.117 0.008 0.000 0.983 197 I CA -0.841 60.448 61.300 -0.018 0.000 1.235 197 I CB 1.771 39.771 38.000 0.000 0.000 1.386 197 I HN 0.561 nan 8.210 nan 0.000 0.494 198 I N 5.001 125.589 120.570 0.031 0.000 2.362 198 I HA 0.326 4.496 4.170 0.000 0.000 0.289 198 I C 0.073 176.190 176.117 -0.000 0.000 0.994 198 I CA -0.588 60.709 61.300 -0.004 0.000 1.158 198 I CB 1.056 39.027 38.000 -0.048 0.000 1.315 198 I HN 0.387 nan 8.210 nan 0.000 0.451 199 K N 6.973 127.378 120.400 0.009 0.000 2.466 199 K HA 0.592 4.912 4.320 0.000 0.000 0.260 199 K C -2.717 173.891 176.600 0.014 0.000 1.011 199 K CA -1.765 54.537 56.287 0.025 0.000 0.871 199 K CB 2.401 34.937 32.500 0.059 0.000 1.404 199 K HN 0.186 nan 8.250 nan 0.000 0.450 200 P HA 0.113 nan 4.420 nan 0.000 0.274 200 P C -0.338 176.938 177.300 -0.041 0.000 1.231 200 P CA -0.624 62.467 63.100 -0.015 0.000 0.790 200 P CB 0.590 32.284 31.700 -0.010 0.000 0.951 201 L N 4.151 125.303 121.223 -0.119 0.000 2.363 201 L HA 0.055 4.395 4.340 0.000 0.000 0.286 201 L C 1.042 177.746 176.870 -0.277 0.000 1.106 201 L CA 0.225 54.874 54.840 -0.319 0.000 0.859 201 L CB -0.185 41.631 42.059 -0.404 0.000 1.223 201 L HN 0.231 nan 8.230 nan 0.000 0.446 202 V N 2.971 122.766 119.914 -0.198 0.000 3.471 202 V HA 0.070 4.190 4.120 0.000 0.000 0.258 202 V C 1.076 177.203 176.094 0.055 0.000 1.192 202 V CA 0.314 62.600 62.300 -0.023 0.000 1.116 202 V CB -0.516 31.371 31.823 0.108 0.000 0.792 202 V HN 0.888 nan 8.190 nan 0.000 0.459 203 W N 0.117 121.448 121.300 0.052 0.000 3.325 203 W HA 0.702 5.362 4.660 0.000 0.000 0.370 203 W C -0.269 176.219 176.519 -0.052 0.000 1.169 203 W CA -0.429 56.911 57.345 -0.007 0.000 1.874 203 W CB -0.626 28.805 29.460 -0.049 0.000 1.076 203 W HN 0.098 nan 8.180 nan 0.000 0.684 204 V N 0.000 119.876 119.914 -0.063 0.000 2.409 204 V HA 0.000 4.120 4.120 0.000 0.000 0.244 204 V CA 0.000 62.258 62.300 -0.069 0.000 1.235 204 V CB 0.000 31.687 31.823 -0.226 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556