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 3g00_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVLKIISWNV NGLRAVHRKG FLKWFMEEKP DILCLQEIKA APEQLPRKLR DATA SEQUENCE HVEGYRSFFT PAERKGYSGV AMYTKVPPSS LREGFGVERF DTEGRIQIAD DATA SEQUENCE FDDFLLYNIY FPNGKMSEER LKYKLEFYDA FLEDVNRERD SGRNVIICGN DATA SEQUENCE FNTAHREIDL ARPKENSNVS GFLPVERAWI DKFIENGYVD TFRMFNSDPG DATA SEQUENCE QYTWWSYRTR ARERNVGWRL DYFFVNEEFK GKVKRSWILS DVMGSDHCPI DATA SEQUENCE GLEIELL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.610 177.584 0.044 0.000 1.274 2 A CA 0.000 52.063 52.037 0.044 0.000 0.836 2 A CB 0.000 19.027 19.000 0.045 0.000 0.831 3 V N 0.884 120.816 119.914 0.030 0.000 2.488 3 V HA 0.437 4.908 4.120 0.585 0.000 0.277 3 V C -0.069 176.054 176.094 0.048 0.000 1.046 3 V CA 0.061 62.377 62.300 0.027 0.000 0.986 3 V CB 0.911 32.737 31.823 0.006 0.000 0.989 3 V HN 0.660 nan 8.190 nan 0.000 0.475 4 L N 5.677 126.935 121.223 0.059 0.000 2.322 4 L HA 0.570 5.261 4.340 0.585 0.000 0.281 4 L C -0.084 176.831 176.870 0.075 0.000 1.014 4 L CA -0.492 54.395 54.840 0.079 0.000 0.815 4 L CB 1.379 43.504 42.059 0.109 0.000 1.247 4 L HN 0.601 nan 8.230 nan 0.000 0.421 5 K N 5.645 126.108 120.400 0.104 0.000 2.235 5 K HA 0.596 5.267 4.320 0.585 0.000 0.266 5 K C -1.287 175.393 176.600 0.133 0.000 0.980 5 K CA -0.426 55.944 56.287 0.138 0.000 0.849 5 K CB 0.987 33.603 32.500 0.193 0.000 1.098 5 K HN 0.546 nan 8.250 nan 0.000 0.445 6 I N 5.458 126.073 120.570 0.076 0.000 2.433 6 I HA 0.371 4.892 4.170 0.585 0.000 0.292 6 I C -0.495 175.742 176.117 0.199 0.000 1.001 6 I CA -1.133 60.267 61.300 0.166 0.000 1.119 6 I CB 1.547 39.672 38.000 0.207 0.000 1.289 6 I HN 0.458 nan 8.210 nan 0.000 0.438 7 I N 3.897 124.650 120.570 0.305 0.000 2.530 7 I HA 0.375 4.896 4.170 0.585 0.000 0.297 7 I C -0.001 176.344 176.117 0.379 0.000 1.011 7 I CA -0.403 61.082 61.300 0.309 0.000 1.107 7 I CB 1.862 40.035 38.000 0.288 0.000 1.285 7 I HN 0.487 nan 8.210 nan 0.000 0.436 8 S N 5.451 121.339 115.700 0.313 0.000 2.500 8 S HA 0.719 5.540 4.470 0.585 0.000 0.301 8 S C -1.990 172.745 174.600 0.226 0.000 1.092 8 S CA -0.334 57.961 58.200 0.160 0.000 1.030 8 S CB 1.217 64.318 63.200 -0.164 0.000 1.031 8 S HN 0.497 nan 8.310 nan 0.000 0.483 9 W N 4.565 125.851 121.300 -0.023 0.000 3.544 9 W HA 0.374 5.378 4.660 0.573 0.000 0.326 9 W C -1.345 175.079 176.519 -0.158 0.000 1.137 9 W CA -1.186 56.117 57.345 -0.069 0.000 1.252 9 W CB 0.453 29.875 29.460 -0.062 0.000 1.302 9 W HN 0.745 nan 8.180 nan 0.000 0.467 10 N N 3.485 122.163 118.700 -0.036 0.000 2.448 10 N HA 0.202 5.293 4.740 0.585 0.000 0.250 10 N C 1.099 176.267 175.510 -0.570 0.000 1.136 10 N CA 0.173 52.945 53.050 -0.462 0.000 0.953 10 N CB 1.007 38.946 38.487 -0.913 0.000 1.251 10 N HN 0.285 nan 8.380 nan 0.000 0.502 11 V N 1.181 120.656 119.914 -0.731 0.000 3.041 11 V HA 0.062 4.532 4.120 0.585 0.000 0.260 11 V C 0.873 176.669 176.094 -0.498 0.000 1.105 11 V CA 0.519 62.260 62.300 -0.932 0.000 1.125 11 V CB -1.135 30.111 31.823 -0.962 0.000 0.730 11 V HN 0.900 nan 8.190 nan 0.000 0.479 12 N N 1.348 119.826 118.700 -0.370 0.000 2.727 12 N HA -0.019 5.072 4.740 0.585 0.000 0.251 12 N C 0.238 175.650 175.510 -0.165 0.000 1.040 12 N CA 1.447 54.381 53.050 -0.193 0.000 0.712 12 N CB -1.453 37.031 38.487 -0.005 0.000 0.912 12 N HN 2.040 nan 8.380 nan 0.000 0.545 13 G N -0.144 108.522 108.800 -0.223 0.000 3.017 13 G HA2 -0.067 4.244 3.960 0.585 0.000 0.680 13 G HA3 -0.067 4.244 3.960 0.585 0.000 0.680 13 G C 0.499 175.259 174.900 -0.235 0.000 1.179 13 G CA -0.071 44.923 45.100 -0.176 0.000 1.142 13 G HN 0.703 nan 8.290 nan 0.000 0.489 14 L N 2.553 123.623 121.223 -0.256 0.000 2.046 14 L HA 0.126 4.817 4.340 0.585 0.000 0.208 14 L C 2.725 179.476 176.870 -0.198 0.000 1.077 14 L CA 2.521 57.173 54.840 -0.313 0.000 0.747 14 L CB -0.408 41.487 42.059 -0.272 0.000 0.896 14 L HN 0.640 nan 8.230 nan 0.000 0.432 15 R N -0.497 119.933 120.500 -0.117 0.000 2.096 15 R HA -0.113 4.578 4.340 0.585 0.000 0.235 15 R C 2.271 178.582 176.300 0.018 0.000 1.127 15 R CA 1.210 57.299 56.100 -0.019 0.000 0.968 15 R CB -0.639 29.648 30.300 -0.022 0.000 0.861 15 R HN 0.545 nan 8.270 nan 0.000 0.440 16 A N 0.952 123.747 122.820 -0.041 0.000 1.877 16 A HA -0.147 4.524 4.320 0.585 0.000 0.216 16 A C 2.368 179.940 177.584 -0.020 0.000 1.186 16 A CA 1.840 53.859 52.037 -0.031 0.000 0.620 16 A CB -0.763 18.208 19.000 -0.048 0.000 0.822 16 A HN 0.247 nan 8.150 nan 0.000 0.443 17 V N -2.253 117.612 119.914 -0.083 0.000 2.626 17 V HA -0.224 4.246 4.120 0.585 0.000 0.252 17 V C 2.334 178.516 176.094 0.146 0.000 1.067 17 V CA 2.634 64.908 62.300 -0.042 0.000 1.081 17 V CB -1.464 30.188 31.823 -0.286 0.000 0.686 17 V HN 0.715 nan 8.190 nan 0.000 0.468 18 H N 1.054 120.140 119.070 0.027 0.000 2.321 18 H HA -0.087 4.820 4.556 0.584 0.000 0.300 18 H C 2.440 177.848 175.328 0.132 0.000 1.087 18 H CA 2.430 58.570 56.048 0.154 0.000 1.319 18 H CB -0.310 29.505 29.762 0.088 0.000 1.379 18 H HN 0.274 nan 8.280 nan 0.000 0.501 19 R N 0.261 120.746 120.500 -0.025 0.000 2.134 19 R HA -0.173 4.518 4.340 0.585 0.000 0.248 19 R C 1.871 178.149 176.300 -0.038 0.000 1.143 19 R CA 2.277 58.332 56.100 -0.075 0.000 0.957 19 R CB -0.100 30.192 30.300 -0.014 0.000 0.867 19 R HN 0.432 nan 8.270 nan 0.000 0.441 20 K N -1.471 118.949 120.400 0.034 0.000 2.444 20 K HA 0.081 4.751 4.320 0.585 0.000 0.193 20 K C 0.761 177.431 176.600 0.117 0.000 1.024 20 K CA 0.578 56.907 56.287 0.070 0.000 1.077 20 K CB 0.879 33.431 32.500 0.087 0.000 0.833 20 K HN 0.445 nan 8.250 nan 0.000 0.517 21 G N 1.095 109.980 108.800 0.142 0.000 2.148 21 G HA2 -0.257 4.054 3.960 0.585 0.000 0.157 21 G HA3 -0.257 4.054 3.960 0.585 0.000 0.157 21 G C 0.425 175.520 174.900 0.325 0.000 1.012 21 G CA -0.161 45.051 45.100 0.186 0.000 0.677 21 G HN 0.283 nan 8.290 nan 0.000 0.506 22 F N 1.030 121.134 119.950 0.255 0.000 2.085 22 F HA -0.168 4.707 4.527 0.579 0.000 0.299 22 F C 2.357 178.446 175.800 0.482 0.000 1.096 22 F CA 2.595 60.833 58.000 0.395 0.000 1.227 22 F CB -0.237 38.934 39.000 0.284 0.000 0.983 22 F HN 0.230 nan 8.300 nan 0.000 0.482 23 L N 0.015 121.373 121.223 0.226 0.000 2.083 23 L HA -0.233 4.458 4.340 0.585 0.000 0.209 23 L C 2.601 179.484 176.870 0.021 0.000 1.083 23 L CA 1.860 56.736 54.840 0.060 0.000 0.752 23 L CB -0.788 41.392 42.059 0.202 0.000 0.899 23 L HN 0.180 nan 8.230 nan 0.000 0.433 24 K N -0.247 120.213 120.400 0.100 0.000 2.032 24 K HA -0.275 4.396 4.320 0.585 0.000 0.209 24 K C 2.111 178.760 176.600 0.083 0.000 1.048 24 K CA 1.959 58.294 56.287 0.079 0.000 0.927 24 K CB -0.392 32.172 32.500 0.108 0.000 0.712 24 K HN 0.278 nan 8.250 nan 0.000 0.441 25 W N 0.884 122.195 121.300 0.019 0.000 2.335 25 W HA -0.250 4.755 4.660 0.575 0.000 0.311 25 W C 1.703 178.240 176.519 0.031 0.000 1.213 25 W CA 1.781 59.144 57.345 0.031 0.000 1.274 25 W CB -0.626 28.883 29.460 0.083 0.000 1.148 25 W HN 0.154 nan 8.180 nan 0.000 0.498 26 F N 0.521 120.142 119.950 -0.549 0.000 2.095 26 F HA -0.313 4.567 4.527 0.589 0.000 0.298 26 F C 2.486 177.936 175.800 -0.583 0.000 1.104 26 F CA 1.705 59.194 58.000 -0.853 0.000 1.232 26 F CB -0.375 38.117 39.000 -0.846 0.000 0.987 26 F HN -0.078 nan 8.300 nan 0.000 0.475 27 M N 0.525 119.940 119.600 -0.308 0.000 2.213 27 M HA -0.245 4.586 4.480 0.585 0.000 0.263 27 M C 1.803 177.982 176.300 -0.201 0.000 1.062 27 M CA 1.880 57.017 55.300 -0.271 0.000 1.105 27 M CB -0.163 32.331 32.600 -0.176 0.000 1.385 27 M HN 0.187 nan 8.290 nan 0.000 0.417 28 E N -0.622 119.445 120.200 -0.221 0.000 2.072 28 E HA -0.223 4.478 4.350 0.585 0.000 0.190 28 E C 1.807 178.284 176.600 -0.205 0.000 0.982 28 E CA 1.203 57.498 56.400 -0.175 0.000 0.803 28 E CB -0.021 29.596 29.700 -0.138 0.000 0.755 28 E HN 0.429 nan 8.360 nan 0.000 0.453 29 E N 1.483 121.455 120.200 -0.380 0.000 2.170 29 E HA -0.091 4.610 4.350 0.585 0.000 0.191 29 E C -0.302 176.230 176.600 -0.114 0.000 0.981 29 E CA 0.456 56.671 56.400 -0.308 0.000 0.830 29 E CB -0.169 29.126 29.700 -0.674 0.000 0.775 29 E HN 0.120 nan 8.360 nan 0.000 0.470 30 K N 0.506 120.856 120.400 -0.084 0.000 3.834 30 K HA -0.185 4.485 4.320 0.585 0.000 0.276 30 K C -2.269 174.442 176.600 0.184 0.000 0.850 30 K CA 0.638 56.971 56.287 0.077 0.000 0.704 30 K CB -1.888 30.628 32.500 0.026 0.000 1.644 30 K HN 0.238 nan 8.250 nan 0.000 0.440 31 P HA 0.033 nan 4.420 nan 0.000 0.274 31 P C 0.067 177.586 177.300 0.364 0.000 1.246 31 P CA -0.224 63.040 63.100 0.273 0.000 0.795 31 P CB 0.708 32.565 31.700 0.261 0.000 1.006 32 D N 0.115 120.669 120.400 0.256 0.000 2.144 32 D HA 0.009 5.000 4.640 0.585 0.000 0.200 32 D C 0.694 177.184 176.300 0.316 0.000 0.978 32 D CA 1.511 55.643 54.000 0.220 0.000 0.833 32 D CB 0.269 41.148 40.800 0.131 0.000 0.961 32 D HN 0.362 nan 8.370 nan 0.000 0.470 33 I N 0.669 121.426 120.570 0.311 0.000 2.619 33 I HA 0.229 4.749 4.170 0.585 0.000 0.292 33 I C -1.274 175.050 176.117 0.346 0.000 1.100 33 I CA -0.948 60.555 61.300 0.338 0.000 1.043 33 I CB 2.983 41.095 38.000 0.187 0.000 1.239 33 I HN -0.222 nan 8.210 nan 0.000 0.420 34 L N 6.484 127.921 121.223 0.356 0.000 2.349 34 L HA 0.612 5.303 4.340 0.585 0.000 0.278 34 L C -1.159 175.881 176.870 0.283 0.000 0.996 34 L CA -0.128 54.868 54.840 0.260 0.000 0.825 34 L CB 1.323 43.377 42.059 -0.008 0.000 1.243 34 L HN 0.667 nan 8.230 nan 0.000 0.412 35 C N 5.808 125.262 119.300 0.257 0.000 2.303 35 C HA 0.700 5.510 4.460 0.585 0.000 0.326 35 C C -0.131 174.945 174.990 0.143 0.000 1.285 35 C CA -0.867 58.263 59.018 0.187 0.000 1.675 35 C CB 0.492 28.336 27.740 0.172 0.000 2.289 35 C HN 0.716 nan 8.230 nan 0.000 0.512 36 L N 3.348 124.611 121.223 0.067 0.000 2.362 36 L HA 0.615 5.306 4.340 0.585 0.000 0.271 36 L C -0.659 176.132 176.870 -0.131 0.000 1.002 36 L CA -0.504 54.322 54.840 -0.023 0.000 0.818 36 L CB 1.658 43.689 42.059 -0.047 0.000 1.298 36 L HN 0.575 nan 8.230 nan 0.000 0.420 37 Q N 0.413 120.056 119.800 -0.262 0.000 2.399 37 Q HA 0.377 5.067 4.340 0.585 0.000 0.276 37 Q C -0.779 174.830 176.000 -0.652 0.000 1.098 37 Q CA -0.826 54.715 55.803 -0.438 0.000 0.827 37 Q CB 1.818 30.263 28.738 -0.488 0.000 1.386 37 Q HN 0.508 nan 8.270 nan 0.000 0.443 38 E N 1.064 120.752 120.200 -0.854 0.000 2.246 38 E HA -0.226 4.475 4.350 0.585 0.000 0.211 38 E C 0.097 176.446 176.600 -0.419 0.000 1.278 38 E CA 0.327 56.284 56.400 -0.738 0.000 0.694 38 E CB -0.818 28.345 29.700 -0.895 0.000 1.166 38 E HN 0.736 nan 8.360 nan 0.000 0.370 39 I N -1.897 118.493 120.570 -0.300 0.000 2.761 39 I HA -0.020 4.501 4.170 0.585 0.000 0.261 39 I C 0.834 176.847 176.117 -0.175 0.000 1.198 39 I CA 0.721 61.888 61.300 -0.222 0.000 1.482 39 I CB -0.145 37.780 38.000 -0.126 0.000 1.100 39 I HN 0.174 nan 8.210 nan 0.000 0.445 40 K N 1.435 121.742 120.400 -0.155 0.000 3.077 40 K HA -0.132 4.539 4.320 0.585 0.000 0.264 40 K C -0.160 176.392 176.600 -0.081 0.000 1.008 40 K CA 0.424 56.651 56.287 -0.101 0.000 0.740 40 K CB -1.817 30.628 32.500 -0.091 0.000 1.273 40 K HN 0.748 nan 8.250 nan 0.000 0.477 41 A N -0.696 122.072 122.820 -0.086 0.000 2.594 41 A HA 0.759 5.430 4.320 0.585 0.000 0.296 41 A C -1.202 176.316 177.584 -0.111 0.000 1.056 41 A CA -0.216 51.759 52.037 -0.103 0.000 0.693 41 A CB 1.479 20.392 19.000 -0.145 0.000 1.278 41 A HN 0.380 nan 8.150 nan 0.000 0.408 42 A N 2.091 124.838 122.820 -0.122 0.000 2.294 42 A HA 0.870 5.541 4.320 0.585 0.000 0.330 42 A C -1.579 175.848 177.584 -0.261 0.000 1.133 42 A CA -1.746 50.208 52.037 -0.140 0.000 0.836 42 A CB 0.339 19.290 19.000 -0.082 0.000 1.190 42 A HN 0.509 nan 8.150 nan 0.000 0.492 43 P HA -0.220 nan 4.420 nan 0.000 0.216 43 P C 0.857 177.978 177.300 -0.299 0.000 1.150 43 P CA 1.642 64.440 63.100 -0.504 0.000 0.843 43 P CB 0.029 31.529 31.700 -0.332 0.000 0.787 44 E N 0.634 120.730 120.200 -0.174 0.000 2.265 44 E HA -0.200 4.501 4.350 0.585 0.000 0.196 44 E C 1.697 178.229 176.600 -0.113 0.000 0.996 44 E CA 1.026 57.357 56.400 -0.114 0.000 0.832 44 E CB -1.115 28.543 29.700 -0.069 0.000 0.756 44 E HN 0.480 nan 8.360 nan 0.000 0.491 45 Q N 0.357 120.073 119.800 -0.140 0.000 2.451 45 Q HA 0.199 4.890 4.340 0.585 0.000 0.206 45 Q C 0.390 176.307 176.000 -0.138 0.000 0.947 45 Q CA 0.124 55.856 55.803 -0.118 0.000 0.937 45 Q CB 0.225 28.898 28.738 -0.108 0.000 1.025 45 Q HN 0.248 nan 8.270 nan 0.000 0.511 46 L N 2.212 123.315 121.223 -0.200 0.000 2.322 46 L HA 0.430 5.121 4.340 0.585 0.000 0.279 46 L C -2.103 174.678 176.870 -0.148 0.000 1.036 46 L CA -2.450 52.261 54.840 -0.216 0.000 0.807 46 L CB 0.646 42.488 42.059 -0.361 0.000 1.226 46 L HN -0.114 nan 8.230 nan 0.000 0.433 47 P HA 0.040 nan 4.420 nan 0.000 0.270 47 P C 0.195 177.480 177.300 -0.025 0.000 1.223 47 P CA -0.340 62.730 63.100 -0.050 0.000 0.785 47 P CB 0.871 32.558 31.700 -0.022 0.000 0.923 48 R N 1.436 121.963 120.500 0.044 0.000 2.105 48 R HA -0.141 4.550 4.340 0.585 0.000 0.239 48 R C 1.785 178.187 176.300 0.170 0.000 1.135 48 R CA 1.522 57.700 56.100 0.131 0.000 0.967 48 R CB -0.130 30.252 30.300 0.137 0.000 0.861 48 R HN 0.396 nan 8.270 nan 0.000 0.442 49 K N -0.003 120.470 120.400 0.121 0.000 2.439 49 K HA -0.098 4.573 4.320 0.585 0.000 0.197 49 K C 1.615 178.298 176.600 0.139 0.000 1.041 49 K CA 0.413 56.785 56.287 0.143 0.000 0.970 49 K CB 0.114 32.697 32.500 0.138 0.000 0.773 49 K HN 0.131 nan 8.250 nan 0.000 0.479 50 L N 0.575 121.832 121.223 0.055 0.000 2.298 50 L HA 0.037 4.728 4.340 0.585 0.000 0.209 50 L C 1.828 178.860 176.870 0.270 0.000 1.084 50 L CA 1.200 56.095 54.840 0.091 0.000 0.816 50 L CB 0.014 41.956 42.059 -0.195 0.000 0.967 50 L HN -0.086 nan 8.230 nan 0.000 0.460 51 R N -1.166 119.394 120.500 0.099 0.000 2.115 51 R HA 0.012 4.703 4.340 0.585 0.000 0.230 51 R C 0.013 176.249 176.300 -0.106 0.000 1.111 51 R CA 0.812 56.916 56.100 0.006 0.000 0.976 51 R CB -0.162 29.954 30.300 -0.308 0.000 0.870 51 R HN 0.364 nan 8.270 nan 0.000 0.445 52 H N 0.037 119.266 119.070 0.266 0.000 2.866 52 H HA 0.253 5.161 4.556 0.586 0.000 0.287 52 H C -1.083 174.374 175.328 0.215 0.000 1.106 52 H CA -0.527 55.654 56.048 0.223 0.000 1.396 52 H CB 1.350 31.192 29.762 0.133 0.000 1.469 52 H HN -0.164 nan 8.280 nan 0.000 0.500 53 V N 2.880 123.004 119.914 0.349 0.000 2.394 53 V HA 0.037 4.508 4.120 0.585 0.000 0.282 53 V C 0.777 177.007 176.094 0.226 0.000 1.031 53 V CA -0.735 61.690 62.300 0.208 0.000 0.881 53 V CB 1.841 33.694 31.823 0.051 0.000 0.982 53 V HN 0.684 nan 8.190 nan 0.000 0.451 54 E N 3.475 123.756 120.200 0.134 0.000 2.558 54 E HA 0.268 4.969 4.350 0.585 0.000 0.255 54 E C 1.245 177.910 176.600 0.108 0.000 0.968 54 E CA 1.128 57.591 56.400 0.105 0.000 0.939 54 E CB 0.166 29.894 29.700 0.047 0.000 0.921 54 E HN 1.047 nan 8.360 nan 0.000 0.477 55 G N 3.305 112.140 108.800 0.058 0.000 2.175 55 G HA2 -0.286 4.025 3.960 0.585 0.000 0.244 55 G HA3 -0.286 4.025 3.960 0.585 0.000 0.244 55 G C -0.611 174.159 174.900 -0.216 0.000 0.982 55 G CA 0.248 45.290 45.100 -0.095 0.000 0.641 55 G HN 0.526 nan 8.290 nan 0.000 0.527 56 Y N 0.012 120.378 120.300 0.111 0.000 2.499 56 Y HA 0.768 5.665 4.550 0.578 0.000 0.347 56 Y C 0.519 176.546 175.900 0.212 0.000 0.987 56 Y CA -1.177 57.049 58.100 0.211 0.000 1.044 56 Y CB 1.354 40.009 38.460 0.325 0.000 1.245 56 Y HN -0.030 nan 8.280 nan 0.000 0.461 57 R N 1.489 122.204 120.500 0.359 0.000 2.407 57 R HA 0.526 5.217 4.340 0.585 0.000 0.303 57 R C -0.598 175.688 176.300 -0.023 0.000 0.981 57 R CA -0.477 55.703 56.100 0.133 0.000 0.905 57 R CB 1.723 32.109 30.300 0.142 0.000 1.099 57 R HN 0.827 nan 8.270 nan 0.000 0.459 58 S N 1.946 117.388 115.700 -0.430 0.000 2.568 58 S HA 0.755 5.576 4.470 0.585 0.000 0.302 58 S C -0.695 173.196 174.600 -1.182 0.000 1.082 58 S CA -0.676 57.074 58.200 -0.750 0.000 1.009 58 S CB 1.250 63.993 63.200 -0.761 0.000 1.069 58 S HN 0.381 nan 8.310 nan 0.000 0.500 59 F N 1.073 120.587 119.950 -0.727 0.000 2.562 59 F HA 0.560 5.444 4.527 0.595 0.000 0.319 59 F C -1.067 174.321 175.800 -0.687 0.000 1.154 59 F CA -0.786 56.933 58.000 -0.469 0.000 0.931 59 F CB 1.491 40.344 39.000 -0.246 0.000 1.198 59 F HN 0.544 nan 8.300 nan 0.000 0.444 60 F N 1.064 120.999 119.950 -0.025 0.000 2.482 60 F HA 0.583 5.466 4.527 0.593 0.000 0.331 60 F C 0.174 175.956 175.800 -0.031 0.000 1.115 60 F CA -0.753 57.205 58.000 -0.071 0.000 0.955 60 F CB 2.383 41.315 39.000 -0.114 0.000 1.136 60 F HN 0.216 nan 8.300 nan 0.000 0.452 61 T N 4.432 119.057 114.554 0.119 0.000 3.241 61 T HA 0.279 4.980 4.350 0.585 0.000 0.387 61 T C -2.730 171.994 174.700 0.040 0.000 1.451 61 T CA -1.347 60.786 62.100 0.055 0.000 1.363 61 T CB 0.594 69.464 68.868 0.003 0.000 1.074 61 T HN 0.166 nan 8.240 nan 0.000 0.598 62 P HA 0.492 nan 4.420 nan 0.000 0.276 62 P C -0.260 177.052 177.300 0.020 0.000 1.244 62 P CA -0.516 62.596 63.100 0.020 0.000 0.801 62 P CB 0.738 32.443 31.700 0.008 0.000 1.006 63 A N 1.445 124.283 122.820 0.029 0.000 2.346 63 A HA 0.094 4.765 4.320 0.585 0.000 0.252 63 A C 1.400 179.016 177.584 0.054 0.000 1.089 63 A CA -0.165 51.911 52.037 0.065 0.000 0.797 63 A CB -0.370 18.720 19.000 0.151 0.000 1.047 63 A HN 0.609 nan 8.150 nan 0.000 0.494 64 E N -0.295 119.935 120.200 0.049 0.000 2.204 64 E HA -0.115 4.586 4.350 0.585 0.000 0.194 64 E C 0.892 177.503 176.600 0.018 0.000 0.989 64 E CA 0.536 56.949 56.400 0.022 0.000 0.824 64 E CB 0.036 29.740 29.700 0.007 0.000 0.756 64 E HN 0.553 nan 8.360 nan 0.000 0.477 65 R N 2.249 122.774 120.500 0.042 0.000 2.389 65 R HA 0.055 4.746 4.340 0.585 0.000 0.295 65 R C -0.187 176.149 176.300 0.060 0.000 1.075 65 R CA -0.212 55.901 56.100 0.022 0.000 1.005 65 R CB 0.595 30.873 30.300 -0.037 0.000 0.987 65 R HN -0.193 nan 8.270 nan 0.000 0.452 66 K N 3.134 123.548 120.400 0.022 0.000 2.412 66 K HA 0.049 4.720 4.320 0.585 0.000 0.281 66 K C 0.315 176.940 176.600 0.043 0.000 1.027 66 K CA 1.129 57.428 56.287 0.019 0.000 0.989 66 K CB 0.423 32.921 32.500 -0.004 0.000 0.935 66 K HN 0.892 nan 8.250 nan 0.000 0.475 67 G N 3.066 111.886 108.800 0.033 0.000 2.179 67 G HA2 -0.310 4.001 3.960 0.585 0.000 0.257 67 G HA3 -0.310 4.001 3.960 0.585 0.000 0.257 67 G C -0.773 174.181 174.900 0.091 0.000 1.010 67 G CA 0.746 45.865 45.100 0.031 0.000 0.736 67 G HN 0.667 nan 8.290 nan 0.000 0.513 68 Y N 0.205 120.486 120.300 -0.032 0.000 2.446 68 Y HA 0.605 5.509 4.550 0.589 0.000 0.345 68 Y C 0.820 176.721 175.900 0.002 0.000 0.984 68 Y CA 0.228 58.316 58.100 -0.019 0.000 1.058 68 Y CB 1.772 40.212 38.460 -0.033 0.000 1.220 68 Y HN 1.009 nan 8.280 nan 0.000 0.455 69 S N 2.923 118.240 115.700 -0.637 0.000 3.469 69 S HA -0.005 4.816 4.470 0.585 0.000 0.628 69 S C 0.073 174.571 174.600 -0.171 0.000 2.687 69 S CA 2.223 60.179 58.200 -0.405 0.000 3.829 69 S CB -1.769 61.074 63.200 -0.594 0.000 0.258 69 S HN 2.721 nan 8.310 nan 0.000 1.222 70 G N -1.053 107.702 108.800 -0.074 0.000 2.712 70 G HA2 0.401 4.711 3.960 0.585 0.000 0.686 70 G HA3 0.401 4.711 3.960 0.585 0.000 0.686 70 G C -0.448 174.405 174.900 -0.078 0.000 1.181 70 G CA -0.084 44.983 45.100 -0.054 0.000 0.762 70 G HN 2.091 nan 8.290 nan 0.000 0.641 71 V N -1.010 118.878 119.914 -0.044 0.000 3.102 71 V HA 1.104 5.574 4.120 0.585 0.000 0.312 71 V C 0.359 176.432 176.094 -0.036 0.000 1.135 71 V CA -0.142 62.118 62.300 -0.065 0.000 1.022 71 V CB 1.505 33.293 31.823 -0.058 0.000 1.056 71 V HN 2.854 nan 8.190 nan 0.000 0.436 72 A N 3.058 125.837 122.820 -0.069 0.000 2.594 72 A HA 0.958 5.629 4.320 0.585 0.000 0.291 72 A C -1.026 176.464 177.584 -0.156 0.000 1.105 72 A CA -0.599 51.326 52.037 -0.187 0.000 0.694 72 A CB 2.264 21.126 19.000 -0.229 0.000 1.291 72 A HN 1.547 nan 8.150 nan 0.000 0.410 73 M N 0.944 120.389 119.600 -0.257 0.000 2.378 73 M HA 0.647 5.478 4.480 0.585 0.000 0.289 73 M C -2.323 173.928 176.300 -0.082 0.000 1.136 73 M CA -0.358 54.936 55.300 -0.011 0.000 0.917 73 M CB 1.727 34.406 32.600 0.132 0.000 1.669 73 M HN 0.727 nan 8.290 nan 0.000 0.461 74 Y N 1.439 121.857 120.300 0.196 0.000 2.393 74 Y HA 0.700 5.598 4.550 0.580 0.000 0.341 74 Y C 0.055 176.274 175.900 0.532 0.000 0.988 74 Y CA -0.486 57.808 58.100 0.323 0.000 1.078 74 Y CB 2.354 40.979 38.460 0.276 0.000 1.203 74 Y HN 0.605 nan 8.280 nan 0.000 0.453 75 T N 2.236 117.261 114.554 0.785 0.000 2.993 75 T HA 0.274 4.975 4.350 0.585 0.000 0.312 75 T C 0.388 175.368 174.700 0.467 0.000 1.115 75 T CA -0.800 61.691 62.100 0.652 0.000 1.027 75 T CB 1.002 70.232 68.868 0.604 0.000 1.116 75 T HN 0.757 nan 8.240 nan 0.000 0.464 76 K N 1.933 122.439 120.400 0.176 0.000 2.097 76 K HA 0.063 4.733 4.320 0.585 0.000 0.206 76 K C 0.474 177.123 176.600 0.081 0.000 1.049 76 K CA 0.995 57.231 56.287 -0.086 0.000 0.933 76 K CB 0.120 32.489 32.500 -0.217 0.000 0.717 76 K HN 0.341 nan 8.250 nan 0.000 0.442 77 V N 4.019 124.041 119.914 0.180 0.000 2.357 77 V HA 0.181 4.652 4.120 0.585 0.000 0.284 77 V C -2.283 174.024 176.094 0.355 0.000 1.018 77 V CA -2.185 60.245 62.300 0.216 0.000 0.841 77 V CB 1.405 33.343 31.823 0.192 0.000 0.991 77 V HN 0.085 nan 8.190 nan 0.000 0.437 78 P HA 0.294 nan 4.420 nan 0.000 0.272 78 P C -2.708 174.645 177.300 0.087 0.000 1.223 78 P CA -1.559 61.721 63.100 0.300 0.000 0.784 78 P CB 0.246 32.120 31.700 0.290 0.000 0.923 79 P HA 0.151 nan 4.420 nan 0.000 0.276 79 P C 0.428 177.514 177.300 -0.356 0.000 1.244 79 P CA -0.217 62.477 63.100 -0.676 0.000 0.801 79 P CB 0.517 31.533 31.700 -1.140 0.000 1.006 80 S N -0.438 115.073 115.700 -0.316 0.000 2.481 80 S HA 0.027 4.848 4.470 0.585 0.000 0.231 80 S C 0.957 175.444 174.600 -0.188 0.000 0.996 80 S CA 0.639 58.728 58.200 -0.184 0.000 0.942 80 S CB -0.454 62.659 63.200 -0.145 0.000 0.768 80 S HN 0.803 nan 8.310 nan 0.000 0.520 81 S N -0.293 115.241 115.700 -0.277 0.000 2.578 81 S HA 0.666 5.486 4.470 0.585 0.000 0.272 81 S C -1.633 172.768 174.600 -0.332 0.000 1.145 81 S CA -1.044 57.013 58.200 -0.239 0.000 0.835 81 S CB 1.490 64.587 63.200 -0.171 0.000 1.104 81 S HN 0.143 nan 8.310 nan 0.000 0.458 82 L N 1.322 122.379 121.223 -0.276 0.000 2.482 82 L HA 0.697 5.388 4.340 0.585 0.000 0.269 82 L C -0.660 176.095 176.870 -0.193 0.000 0.967 82 L CA -0.369 54.290 54.840 -0.301 0.000 0.851 82 L CB 1.809 43.621 42.059 -0.410 0.000 1.242 82 L HN 0.943 nan 8.230 nan 0.000 0.404 83 R N 3.080 123.469 120.500 -0.186 0.000 2.407 83 R HA 0.436 5.127 4.340 0.585 0.000 0.303 83 R C -0.291 175.922 176.300 -0.145 0.000 0.981 83 R CA -0.255 55.762 56.100 -0.139 0.000 0.905 83 R CB 1.172 31.395 30.300 -0.129 0.000 1.099 83 R HN 0.717 nan 8.270 nan 0.000 0.459 84 E N 2.261 122.391 120.200 -0.117 0.000 2.585 84 E HA 0.252 4.952 4.350 0.585 0.000 0.206 84 E C -0.269 176.235 176.600 -0.160 0.000 1.007 84 E CA -0.341 55.985 56.400 -0.124 0.000 1.028 84 E CB 1.523 31.176 29.700 -0.078 0.000 1.087 84 E HN 0.823 nan 8.360 nan 0.000 0.455 85 G N -0.446 108.244 108.800 -0.184 0.000 2.506 85 G HA2 0.219 4.530 3.960 0.585 0.000 0.292 85 G HA3 0.219 4.530 3.960 0.585 0.000 0.292 85 G C -0.767 174.051 174.900 -0.137 0.000 1.425 85 G CA -0.752 44.191 45.100 -0.261 0.000 0.788 85 G HN 0.007 nan 8.290 nan 0.000 0.490 86 F N 0.613 120.536 119.950 -0.046 0.000 2.749 86 F HA 0.386 5.250 4.527 0.562 0.000 0.300 86 F C 2.038 177.824 175.800 -0.024 0.000 1.103 86 F CA 0.115 58.087 58.000 -0.046 0.000 1.342 86 F CB 0.427 39.378 39.000 -0.082 0.000 1.098 86 F HN 1.223 nan 8.300 nan 0.000 0.586 87 G N 0.688 109.571 108.800 0.138 0.000 2.140 87 G HA2 -0.156 4.154 3.960 0.585 0.000 0.211 87 G HA3 -0.156 4.154 3.960 0.585 0.000 0.211 87 G C -0.474 174.469 174.900 0.071 0.000 1.013 87 G CA 0.044 45.190 45.100 0.076 0.000 0.705 87 G HN 0.158 nan 8.290 nan 0.000 0.508 88 V N 0.462 120.433 119.914 0.095 0.000 2.443 88 V HA 0.380 4.850 4.120 0.585 0.000 0.293 88 V C 1.287 177.364 176.094 -0.029 0.000 1.021 88 V CA -0.012 62.309 62.300 0.036 0.000 0.848 88 V CB 1.651 33.543 31.823 0.115 0.000 0.998 88 V HN 0.378 nan 8.190 nan 0.000 0.424 89 E N 4.856 125.015 120.200 -0.068 0.000 2.058 89 E HA -0.241 4.460 4.350 0.585 0.000 0.194 89 E C 2.121 178.685 176.600 -0.061 0.000 0.997 89 E CA 2.015 58.382 56.400 -0.055 0.000 0.801 89 E CB 0.189 29.857 29.700 -0.053 0.000 0.746 89 E HN 0.754 nan 8.360 nan 0.000 0.450 90 R N -0.572 119.832 120.500 -0.160 0.000 2.189 90 R HA -0.087 4.604 4.340 0.585 0.000 0.223 90 R C 1.910 178.285 176.300 0.125 0.000 1.092 90 R CA 1.326 57.374 56.100 -0.087 0.000 0.989 90 R CB -0.538 29.663 30.300 -0.165 0.000 0.876 90 R HN 0.210 nan 8.270 nan 0.000 0.457 91 F N 0.908 120.942 119.950 0.141 0.000 2.664 91 F HA 0.099 4.981 4.527 0.591 0.000 0.296 91 F C 1.034 176.855 175.800 0.035 0.000 1.125 91 F CA -0.202 57.876 58.000 0.130 0.000 1.444 91 F CB 0.357 39.297 39.000 -0.100 0.000 1.114 91 F HN 0.010 nan 8.300 nan 0.000 0.576 92 D N -1.011 119.464 120.400 0.124 0.000 2.379 92 D HA -0.018 4.973 4.640 0.585 0.000 0.208 92 D C 1.908 178.218 176.300 0.016 0.000 1.065 92 D CA 0.870 54.868 54.000 -0.004 0.000 0.848 92 D CB -0.076 40.703 40.800 -0.035 0.000 0.949 92 D HN 0.164 nan 8.370 nan 0.000 0.509 93 T N -2.709 111.880 114.554 0.060 0.000 3.105 93 T HA 0.194 4.895 4.350 0.585 0.000 0.253 93 T C 1.053 175.795 174.700 0.070 0.000 1.047 93 T CA -0.142 61.984 62.100 0.044 0.000 0.944 93 T CB 0.182 69.066 68.868 0.027 0.000 1.016 93 T HN -0.043 nan 8.240 nan 0.000 0.544 94 E N 1.031 121.294 120.200 0.105 0.000 2.501 94 E HA 0.341 5.042 4.350 0.585 0.000 0.200 94 E C 0.955 177.586 176.600 0.053 0.000 1.016 94 E CA -0.305 56.168 56.400 0.123 0.000 0.921 94 E CB 0.251 30.053 29.700 0.172 0.000 1.034 94 E HN 0.621 nan 8.360 nan 0.000 0.468 95 G N 2.482 111.298 108.800 0.027 0.000 2.295 95 G HA2 -0.334 3.977 3.960 0.585 0.000 0.287 95 G HA3 -0.334 3.977 3.960 0.585 0.000 0.287 95 G C 0.618 175.506 174.900 -0.020 0.000 1.055 95 G CA 0.366 45.465 45.100 -0.002 0.000 0.922 95 G HN 0.278 nan 8.290 nan 0.000 0.503 96 R N -1.220 119.254 120.500 -0.043 0.000 2.404 96 R HA 0.379 5.069 4.340 0.585 0.000 0.237 96 R C 0.597 176.829 176.300 -0.113 0.000 0.907 96 R CA 0.253 56.301 56.100 -0.087 0.000 1.063 96 R CB 0.792 30.985 30.300 -0.178 0.000 1.134 96 R HN 0.482 nan 8.270 nan 0.000 0.529 97 I N 1.314 121.801 120.570 -0.138 0.000 2.478 97 I HA 0.237 4.758 4.170 0.585 0.000 0.287 97 I C -0.898 175.128 176.117 -0.151 0.000 1.042 97 I CA -0.550 60.627 61.300 -0.204 0.000 1.067 97 I CB 2.100 39.825 38.000 -0.459 0.000 1.233 97 I HN -0.155 nan 8.210 nan 0.000 0.431 98 Q N 6.693 126.427 119.800 -0.110 0.000 2.337 98 Q HA 0.682 5.373 4.340 0.585 0.000 0.270 98 Q C -1.140 174.774 176.000 -0.144 0.000 1.043 98 Q CA -0.657 55.077 55.803 -0.116 0.000 0.794 98 Q CB 3.389 32.081 28.738 -0.077 0.000 1.281 98 Q HN 0.559 nan 8.270 nan 0.000 0.446 99 I N 1.919 122.350 120.570 -0.232 0.000 2.448 99 I HA 0.532 5.053 4.170 0.585 0.000 0.281 99 I C -0.724 175.222 176.117 -0.284 0.000 1.027 99 I CA -0.608 60.469 61.300 -0.371 0.000 1.111 99 I CB 1.601 39.260 38.000 -0.567 0.000 1.236 99 I HN 0.556 nan 8.210 nan 0.000 0.452 100 A N 4.157 126.849 122.820 -0.213 0.000 2.317 100 A HA 0.554 5.225 4.320 0.585 0.000 0.327 100 A C -0.857 176.481 177.584 -0.411 0.000 1.178 100 A CA -0.481 51.338 52.037 -0.364 0.000 0.817 100 A CB 1.048 19.825 19.000 -0.371 0.000 1.189 100 A HN 0.606 nan 8.150 nan 0.000 0.489 101 D N 1.979 122.053 120.400 -0.544 0.000 2.373 101 D HA 0.417 5.408 4.640 0.585 0.000 0.227 101 D C -0.683 175.236 176.300 -0.635 0.000 1.091 101 D CA -0.155 53.593 54.000 -0.421 0.000 0.840 101 D CB 0.252 40.893 40.800 -0.265 0.000 1.060 101 D HN 0.345 nan 8.370 nan 0.000 0.502 102 F N 2.278 121.992 119.950 -0.393 0.000 2.639 102 F HA 0.129 4.983 4.527 0.545 0.000 0.300 102 F C 1.235 176.804 175.800 -0.385 0.000 1.109 102 F CA -0.437 57.283 58.000 -0.466 0.000 1.335 102 F CB 0.385 38.895 39.000 -0.815 0.000 1.014 102 F HN 0.260 nan 8.300 nan 0.000 0.537 103 D N -0.761 119.543 120.400 -0.160 0.000 3.671 103 D HA -0.274 4.717 4.640 0.585 0.000 0.204 103 D C 1.137 177.428 176.300 -0.015 0.000 1.267 103 D CA 2.023 55.984 54.000 -0.065 0.000 2.305 103 D CB -0.997 39.791 40.800 -0.019 0.000 1.237 103 D HN 0.251 nan 8.370 nan 0.000 0.443 104 D N 0.465 120.866 120.400 0.002 0.000 2.264 104 D HA 0.048 5.039 4.640 0.585 0.000 0.208 104 D C 1.042 177.493 176.300 0.252 0.000 0.966 104 D CA 1.200 55.307 54.000 0.177 0.000 0.864 104 D CB 0.160 41.165 40.800 0.341 0.000 0.933 104 D HN 0.475 nan 8.370 nan 0.000 0.499 105 F N -1.808 118.208 119.950 0.109 0.000 2.719 105 F HA 0.418 5.273 4.527 0.547 0.000 0.309 105 F C -1.664 174.217 175.800 0.135 0.000 1.138 105 F CA -1.406 56.601 58.000 0.011 0.000 0.943 105 F CB 0.730 39.637 39.000 -0.155 0.000 1.304 105 F HN -0.410 nan 8.300 nan 0.000 0.445 106 L N 2.746 124.150 121.223 0.302 0.000 2.307 106 L HA 0.569 5.260 4.340 0.585 0.000 0.282 106 L C -0.895 176.340 176.870 0.608 0.000 1.051 106 L CA -1.069 53.952 54.840 0.301 0.000 0.804 106 L CB 1.594 43.813 42.059 0.267 0.000 1.197 106 L HN 0.649 nan 8.230 nan 0.000 0.431 107 L N 3.618 125.192 121.223 0.584 0.000 2.280 107 L HA 0.406 5.097 4.340 0.585 0.000 0.287 107 L C -1.068 176.064 176.870 0.436 0.000 1.023 107 L CA -0.025 55.207 54.840 0.653 0.000 0.819 107 L CB 0.644 43.172 42.059 0.781 0.000 1.212 107 L HN 0.221 nan 8.230 nan 0.000 0.420 108 Y N 3.900 124.401 120.300 0.335 0.000 2.341 108 Y HA 0.375 5.196 4.550 0.452 0.000 0.340 108 Y C 0.340 176.365 175.900 0.208 0.000 0.997 108 Y CA -0.372 57.887 58.100 0.266 0.000 1.149 108 Y CB 0.849 39.522 38.460 0.354 0.000 1.171 108 Y HN 0.632 nan 8.280 nan 0.000 0.494 109 N N 4.588 123.423 118.700 0.224 0.000 2.501 109 N HA 0.373 5.463 4.740 0.585 0.000 0.245 109 N C -1.747 173.774 175.510 0.019 0.000 0.974 109 N CA -0.267 52.856 53.050 0.122 0.000 0.941 109 N CB 0.313 38.857 38.487 0.095 0.000 1.122 109 N HN 0.390 nan 8.380 nan 0.000 0.507 110 I N 3.383 123.920 120.570 -0.056 0.000 2.466 110 I HA 0.197 4.717 4.170 0.585 0.000 0.289 110 I C -1.038 174.912 176.117 -0.277 0.000 1.026 110 I CA -0.804 60.322 61.300 -0.290 0.000 1.078 110 I CB 1.150 38.733 38.000 -0.694 0.000 1.249 110 I HN 0.480 nan 8.210 nan 0.000 0.429 111 Y N 7.369 127.404 120.300 -0.441 0.000 2.700 111 Y HA 0.464 5.359 4.550 0.575 0.000 0.333 111 Y C -0.700 174.848 175.900 -0.587 0.000 1.036 111 Y CA -1.653 56.211 58.100 -0.393 0.000 1.287 111 Y CB 0.055 38.318 38.460 -0.328 0.000 1.132 111 Y HN 0.293 nan 8.280 nan 0.000 0.510 112 F N 6.923 126.571 119.950 -0.503 0.000 2.506 112 F HA 0.267 5.127 4.527 0.555 0.000 0.351 112 F C -1.618 173.621 175.800 -0.935 0.000 1.136 112 F CA -1.567 55.925 58.000 -0.848 0.000 1.298 112 F CB 0.086 38.733 39.000 -0.589 0.000 1.145 112 F HN 0.438 nan 8.300 nan 0.000 0.593 113 P HA -0.016 nan 4.420 nan 0.000 0.272 113 P C -0.740 176.321 177.300 -0.398 0.000 1.223 113 P CA -0.351 62.387 63.100 -0.603 0.000 0.784 113 P CB 0.498 31.997 31.700 -0.334 0.000 0.923 114 N N 1.177 119.689 118.700 -0.313 0.000 2.479 114 N HA 0.176 5.267 4.740 0.585 0.000 0.285 114 N C 0.779 176.193 175.510 -0.160 0.000 1.075 114 N CA -0.123 52.795 53.050 -0.221 0.000 0.967 114 N CB 0.821 39.194 38.487 -0.191 0.000 1.137 114 N HN 0.481 nan 8.380 nan 0.000 0.472 115 G N 2.555 111.271 108.800 -0.140 0.000 3.277 115 G HA2 0.032 4.342 3.960 0.585 0.000 0.243 115 G HA3 0.032 4.342 3.960 0.585 0.000 0.243 115 G C 1.132 175.995 174.900 -0.060 0.000 1.107 115 G CA -0.105 44.941 45.100 -0.090 0.000 0.771 115 G HN 0.574 nan 8.290 nan 0.000 0.544 116 K N 0.389 120.744 120.400 -0.075 0.000 2.211 116 K HA -0.011 4.659 4.320 0.585 0.000 0.203 116 K C 2.467 179.049 176.600 -0.032 0.000 1.050 116 K CA 1.320 57.577 56.287 -0.051 0.000 0.945 116 K CB -0.161 32.293 32.500 -0.077 0.000 0.732 116 K HN 0.539 nan 8.250 nan 0.000 0.451 117 M N -0.615 118.961 119.600 -0.040 0.000 2.288 117 M HA -0.006 4.825 4.480 0.585 0.000 0.266 117 M C 0.359 176.644 176.300 -0.025 0.000 1.072 117 M CA 0.934 56.216 55.300 -0.031 0.000 1.132 117 M CB 0.262 32.838 32.600 -0.039 0.000 1.386 117 M HN -0.052 nan 8.290 nan 0.000 0.432 118 S N -1.278 114.407 115.700 -0.025 0.000 2.587 118 S HA 0.320 5.141 4.470 0.585 0.000 0.269 118 S C -0.097 174.498 174.600 -0.008 0.000 1.154 118 S CA -0.870 57.320 58.200 -0.017 0.000 0.824 118 S CB 1.306 64.490 63.200 -0.027 0.000 1.118 118 S HN 0.364 nan 8.310 nan 0.000 0.462 119 E N 0.758 120.958 120.200 -0.000 0.000 2.110 119 E HA -0.186 4.515 4.350 0.585 0.000 0.193 119 E C 1.687 178.296 176.600 0.015 0.000 0.988 119 E CA 1.340 57.745 56.400 0.009 0.000 0.804 119 E CB -0.126 29.581 29.700 0.011 0.000 0.745 119 E HN 0.807 nan 8.360 nan 0.000 0.458 120 E N 0.750 120.955 120.200 0.008 0.000 2.085 120 E HA -0.232 4.469 4.350 0.585 0.000 0.194 120 E C 2.022 178.646 176.600 0.040 0.000 0.994 120 E CA 1.038 57.449 56.400 0.017 0.000 0.801 120 E CB 0.217 29.910 29.700 -0.012 0.000 0.743 120 E HN 0.000 nan 8.360 nan 0.000 0.453 121 R N 0.130 120.635 120.500 0.008 0.000 2.153 121 R HA -0.039 4.652 4.340 0.585 0.000 0.218 121 R C 2.371 178.696 176.300 0.043 0.000 1.072 121 R CA 0.381 56.491 56.100 0.017 0.000 0.990 121 R CB -0.772 29.496 30.300 -0.052 0.000 0.889 121 R HN 0.286 nan 8.270 nan 0.000 0.452 122 L N 1.711 122.940 121.223 0.010 0.000 2.056 122 L HA -0.096 4.595 4.340 0.585 0.000 0.207 122 L C 2.290 179.159 176.870 -0.002 0.000 1.078 122 L CA 1.901 56.732 54.840 -0.014 0.000 0.749 122 L CB -0.484 41.571 42.059 -0.007 0.000 0.901 122 L HN 0.006 nan 8.230 nan 0.000 0.433 123 K N -1.720 118.703 120.400 0.039 0.000 2.057 123 K HA -0.288 4.382 4.320 0.585 0.000 0.207 123 K C 2.285 178.943 176.600 0.095 0.000 1.049 123 K CA 1.904 58.225 56.287 0.056 0.000 0.931 123 K CB -0.546 31.995 32.500 0.068 0.000 0.714 123 K HN 0.430 nan 8.250 nan 0.000 0.440 124 Y N 1.838 122.153 120.300 0.024 0.000 2.097 124 Y HA -0.315 4.586 4.550 0.585 0.000 0.282 124 Y C 2.334 178.248 175.900 0.024 0.000 1.152 124 Y CA 2.418 60.581 58.100 0.105 0.000 1.136 124 Y CB -0.204 38.298 38.460 0.070 0.000 0.975 124 Y HN 0.037 nan 8.280 nan 0.000 0.498 125 K N 0.097 120.462 120.400 -0.059 0.000 2.032 125 K HA -0.205 4.466 4.320 0.585 0.000 0.209 125 K C 2.009 178.276 176.600 -0.555 0.000 1.048 125 K CA 2.065 58.118 56.287 -0.390 0.000 0.927 125 K CB -0.434 31.828 32.500 -0.397 0.000 0.712 125 K HN 0.467 nan 8.250 nan 0.000 0.441 126 L N 0.652 121.676 121.223 -0.331 0.000 2.093 126 L HA -0.138 4.553 4.340 0.585 0.000 0.208 126 L C 2.219 178.975 176.870 -0.191 0.000 1.085 126 L CA 1.292 55.980 54.840 -0.252 0.000 0.755 126 L CB -0.320 41.694 42.059 -0.075 0.000 0.904 126 L HN 0.276 nan 8.230 nan 0.000 0.435 127 E N -0.489 119.638 120.200 -0.122 0.000 2.208 127 E HA -0.210 4.491 4.350 0.585 0.000 0.193 127 E C 1.970 178.352 176.600 -0.364 0.000 0.988 127 E CA 0.938 57.314 56.400 -0.040 0.000 0.828 127 E CB -0.044 29.790 29.700 0.223 0.000 0.763 127 E HN 0.412 nan 8.360 nan 0.000 0.478 128 F N 0.358 119.771 119.950 -0.895 0.000 2.163 128 F HA -0.170 4.699 4.527 0.570 0.000 0.297 128 F C 1.890 177.350 175.800 -0.567 0.000 1.094 128 F CA 1.226 58.442 58.000 -1.307 0.000 1.290 128 F CB -0.081 38.231 39.000 -1.146 0.000 1.017 128 F HN 0.002 nan 8.300 nan 0.000 0.483 129 Y N 0.594 120.674 120.300 -0.368 0.000 2.081 129 Y HA -0.345 4.554 4.550 0.581 0.000 0.280 129 Y C 2.401 178.041 175.900 -0.433 0.000 1.163 129 Y CA 0.855 58.497 58.100 -0.763 0.000 1.135 129 Y CB -0.368 37.102 38.460 -1.650 0.000 0.970 129 Y HN 0.072 nan 8.280 nan 0.000 0.498 130 D N -0.025 120.283 120.400 -0.152 0.000 2.104 130 D HA -0.194 4.797 4.640 0.585 0.000 0.194 130 D C 2.166 178.375 176.300 -0.152 0.000 0.994 130 D CA 1.373 55.359 54.000 -0.025 0.000 0.830 130 D CB -0.505 40.295 40.800 0.001 0.000 0.959 130 D HN 0.368 nan 8.370 nan 0.000 0.452 131 A N 0.540 123.173 122.820 -0.311 0.000 1.898 131 A HA -0.149 4.521 4.320 0.585 0.000 0.216 131 A C 2.105 179.163 177.584 -0.875 0.000 1.181 131 A CA 1.091 52.855 52.037 -0.456 0.000 0.620 131 A CB -0.995 17.773 19.000 -0.388 0.000 0.819 131 A HN 0.269 nan 8.150 nan 0.000 0.442 132 F N 0.468 119.794 119.950 -1.041 0.000 2.095 132 F HA -0.188 4.662 4.527 0.537 0.000 0.298 132 F C 1.773 177.239 175.800 -0.558 0.000 1.104 132 F CA 1.911 59.305 58.000 -1.010 0.000 1.232 132 F CB -0.478 38.339 39.000 -0.304 0.000 0.987 132 F HN 0.191 nan 8.300 nan 0.000 0.475 133 L N 1.087 121.952 121.223 -0.597 0.000 2.046 133 L HA -0.165 4.526 4.340 0.585 0.000 0.208 133 L C 2.273 178.871 176.870 -0.452 0.000 1.077 133 L CA 1.925 56.423 54.840 -0.570 0.000 0.747 133 L CB -1.065 40.946 42.059 -0.079 0.000 0.896 133 L HN 0.273 nan 8.230 nan 0.000 0.432 134 E N -0.820 119.175 120.200 -0.342 0.000 2.118 134 E HA -0.261 4.439 4.350 0.585 0.000 0.195 134 E C 1.775 178.207 176.600 -0.280 0.000 0.992 134 E CA 1.356 57.608 56.400 -0.248 0.000 0.804 134 E CB -0.232 29.351 29.700 -0.196 0.000 0.741 134 E HN 0.639 nan 8.360 nan 0.000 0.458 135 D N 0.493 120.631 120.400 -0.437 0.000 2.077 135 D HA -0.129 4.861 4.640 0.585 0.000 0.196 135 D C 2.127 178.313 176.300 -0.191 0.000 0.986 135 D CA 0.842 54.666 54.000 -0.293 0.000 0.829 135 D CB 0.080 40.658 40.800 -0.371 0.000 0.983 135 D HN 0.014 nan 8.370 nan 0.000 0.453 136 V N 1.456 121.084 119.914 -0.477 0.000 2.407 136 V HA -0.202 4.268 4.120 0.585 0.000 0.248 136 V C 1.910 177.918 176.094 -0.143 0.000 1.055 136 V CA 1.702 63.737 62.300 -0.442 0.000 1.049 136 V CB -0.498 30.695 31.823 -1.050 0.000 0.662 136 V HN 0.173 nan 8.190 nan 0.000 0.455 137 N N 0.211 118.820 118.700 -0.153 0.000 2.166 137 N HA -0.164 4.927 4.740 0.585 0.000 0.186 137 N C 1.935 177.448 175.510 0.005 0.000 1.019 137 N CA 1.648 54.701 53.050 0.005 0.000 0.856 137 N CB -0.526 37.950 38.487 -0.019 0.000 0.993 137 N HN 0.518 nan 8.380 nan 0.000 0.426 138 R N 1.074 121.558 120.500 -0.026 0.000 2.073 138 R HA -0.078 4.612 4.340 0.585 0.000 0.234 138 R C 1.544 177.863 176.300 0.033 0.000 1.134 138 R CA 1.182 57.282 56.100 -0.002 0.000 0.952 138 R CB 0.124 30.416 30.300 -0.013 0.000 0.850 138 R HN 0.160 nan 8.270 nan 0.000 0.433 139 E N 0.221 120.461 120.200 0.065 0.000 2.047 139 E HA -0.201 4.499 4.350 0.585 0.000 0.191 139 E C 2.017 178.676 176.600 0.097 0.000 0.987 139 E CA 0.668 57.130 56.400 0.104 0.000 0.799 139 E CB -0.326 29.494 29.700 0.199 0.000 0.752 139 E HN 0.238 nan 8.360 nan 0.000 0.449 140 R N 1.277 121.842 120.500 0.108 0.000 2.083 140 R HA -0.158 4.533 4.340 0.585 0.000 0.237 140 R C 1.477 177.806 176.300 0.048 0.000 1.137 140 R CA 1.576 57.731 56.100 0.092 0.000 0.951 140 R CB -0.417 29.956 30.300 0.122 0.000 0.851 140 R HN 0.086 nan 8.270 nan 0.000 0.434 141 D N -0.067 120.355 120.400 0.037 0.000 2.218 141 D HA -0.116 4.875 4.640 0.585 0.000 0.204 141 D C 1.686 177.999 176.300 0.021 0.000 0.976 141 D CA 1.627 55.638 54.000 0.018 0.000 0.853 141 D CB -0.154 40.652 40.800 0.011 0.000 0.939 141 D HN 0.358 nan 8.370 nan 0.000 0.481 142 S N -0.991 114.727 115.700 0.030 0.000 2.607 142 S HA 0.188 5.008 4.470 0.585 0.000 0.224 142 S C 1.612 176.232 174.600 0.033 0.000 0.969 142 S CA 0.851 59.068 58.200 0.029 0.000 0.927 142 S CB 0.262 63.481 63.200 0.030 0.000 0.772 142 S HN 0.305 nan 8.310 nan 0.000 0.533 143 G N 0.748 109.571 108.800 0.039 0.000 2.154 143 G HA2 -0.140 4.171 3.960 0.585 0.000 0.186 143 G HA3 -0.140 4.171 3.960 0.585 0.000 0.186 143 G C -0.145 174.790 174.900 0.057 0.000 1.000 143 G CA -0.567 44.559 45.100 0.043 0.000 0.664 143 G HN 0.435 nan 8.290 nan 0.000 0.513 144 R N 0.806 121.346 120.500 0.067 0.000 2.349 144 R HA 0.436 5.127 4.340 0.585 0.000 0.299 144 R C 0.087 176.434 176.300 0.079 0.000 1.027 144 R CA -0.866 55.282 56.100 0.080 0.000 0.958 144 R CB 0.422 30.782 30.300 0.101 0.000 1.047 144 R HN 0.245 nan 8.270 nan 0.000 0.468 145 N N 1.172 119.901 118.700 0.048 0.000 2.530 145 N HA 0.239 5.330 4.740 0.585 0.000 0.277 145 N C -0.195 175.307 175.510 -0.014 0.000 1.168 145 N CA -0.189 52.826 53.050 -0.059 0.000 0.979 145 N CB 1.501 39.796 38.487 -0.320 0.000 1.141 145 N HN 0.342 nan 8.380 nan 0.000 0.459 146 V N -0.934 118.987 119.914 0.012 0.000 2.841 146 V HA 0.654 5.125 4.120 0.585 0.000 0.310 146 V C -0.414 175.809 176.094 0.214 0.000 1.090 146 V CA -0.921 61.505 62.300 0.211 0.000 0.930 146 V CB 1.717 33.720 31.823 0.301 0.000 1.014 146 V HN 0.444 nan 8.190 nan 0.000 0.425 147 I N 4.416 125.192 120.570 0.342 0.000 2.433 147 I HA 0.595 5.116 4.170 0.585 0.000 0.292 147 I C -1.139 175.309 176.117 0.552 0.000 1.001 147 I CA -0.571 60.974 61.300 0.408 0.000 1.119 147 I CB 2.086 40.254 38.000 0.280 0.000 1.289 147 I HN 0.553 nan 8.210 nan 0.000 0.438 148 I N 6.461 127.391 120.570 0.600 0.000 2.418 148 I HA 0.396 4.916 4.170 0.585 0.000 0.287 148 I C -0.234 176.225 176.117 0.569 0.000 1.008 148 I CA -0.289 61.372 61.300 0.603 0.000 1.104 148 I CB 1.571 39.955 38.000 0.639 0.000 1.264 148 I HN 0.622 nan 8.210 nan 0.000 0.438 149 C N 3.167 122.670 119.300 0.339 0.000 2.779 149 C HA 1.080 5.891 4.460 0.585 0.000 0.314 149 C C 0.304 175.378 174.990 0.140 0.000 1.231 149 C CA -0.117 58.914 59.018 0.022 0.000 1.652 149 C CB 0.953 28.252 27.740 -0.736 0.000 2.198 149 C HN 1.260 nan 8.230 nan 0.000 0.483 150 G N 1.617 110.522 108.800 0.175 0.000 2.320 150 G HA2 0.218 4.528 3.960 0.585 0.000 0.274 150 G HA3 0.218 4.528 3.960 0.585 0.000 0.274 150 G C -1.702 173.400 174.900 0.337 0.000 1.324 150 G CA -0.399 44.791 45.100 0.150 0.000 0.957 150 G HN 1.138 nan 8.290 nan 0.000 0.481 151 N N 0.446 119.295 118.700 0.250 0.000 2.469 151 N HA 0.490 5.581 4.740 0.585 0.000 0.239 151 N C 0.460 176.228 175.510 0.431 0.000 1.053 151 N CA -0.830 52.411 53.050 0.319 0.000 0.937 151 N CB 0.212 38.774 38.487 0.125 0.000 1.163 151 N HN 0.285 nan 8.380 nan 0.000 0.509 152 F N 2.128 122.286 119.950 0.347 0.000 2.661 152 F HA 0.156 5.005 4.527 0.537 0.000 0.298 152 F C 1.351 177.221 175.800 0.116 0.000 1.137 152 F CA 0.061 58.111 58.000 0.082 0.000 1.454 152 F CB -0.124 38.812 39.000 -0.108 0.000 1.103 152 F HN 0.516 nan 8.300 nan 0.000 0.577 153 N N 0.315 119.199 118.700 0.308 0.000 2.741 153 N HA -0.184 4.907 4.740 0.585 0.000 0.251 153 N C -0.629 174.980 175.510 0.165 0.000 1.112 153 N CA 1.342 54.456 53.050 0.106 0.000 0.750 153 N CB -1.329 37.127 38.487 -0.052 0.000 1.119 153 N HN 0.195 nan 8.380 nan 0.000 0.561 154 T N -0.424 114.349 114.554 0.364 0.000 2.993 154 T HA 0.627 5.328 4.350 0.585 0.000 0.312 154 T C -0.468 174.581 174.700 0.581 0.000 1.115 154 T CA -0.182 62.182 62.100 0.440 0.000 1.027 154 T CB 2.120 71.241 68.868 0.421 0.000 1.116 154 T HN 0.277 nan 8.240 nan 0.000 0.464 155 A N 1.567 124.783 122.820 0.661 0.000 2.289 155 A HA 0.426 5.097 4.320 0.585 0.000 0.298 155 A C 0.924 178.927 177.584 0.698 0.000 1.208 155 A CA -0.379 52.038 52.037 0.633 0.000 0.845 155 A CB -0.002 19.267 19.000 0.447 0.000 1.125 155 A HN 1.144 nan 8.150 nan 0.000 0.517 156 H N 2.406 121.783 119.070 0.511 0.000 2.276 156 H HA 0.046 4.957 4.556 0.591 0.000 0.301 156 H C 0.591 176.126 175.328 0.346 0.000 1.073 156 H CA 1.288 57.555 56.048 0.365 0.000 1.311 156 H CB 0.205 30.161 29.762 0.322 0.000 1.379 156 H HN 0.700 nan 8.280 nan 0.000 0.494 157 R N -0.315 120.336 120.500 0.252 0.000 2.912 157 R HA 0.147 4.837 4.340 0.585 0.000 0.262 157 R C 1.155 177.642 176.300 0.311 0.000 1.057 157 R CA -0.560 55.623 56.100 0.138 0.000 0.981 157 R CB 1.257 31.504 30.300 -0.088 0.000 1.201 157 R HN 0.274 nan 8.270 nan 0.000 0.484 158 E N 0.627 120.993 120.200 0.275 0.000 2.160 158 E HA -0.225 4.475 4.350 0.585 0.000 0.195 158 E C 1.606 178.204 176.600 -0.003 0.000 0.991 158 E CA 1.192 57.672 56.400 0.133 0.000 0.810 158 E CB -0.049 29.727 29.700 0.126 0.000 0.742 158 E HN 0.468 nan 8.360 nan 0.000 0.466 159 I N 1.438 122.041 120.570 0.055 0.000 2.700 159 I HA -0.200 4.321 4.170 0.585 0.000 0.261 159 I C 0.865 177.061 176.117 0.131 0.000 1.219 159 I CA 1.050 62.392 61.300 0.071 0.000 1.463 159 I CB 0.136 38.179 38.000 0.072 0.000 1.092 159 I HN -0.042 nan 8.210 nan 0.000 0.452 160 D N 1.374 121.843 120.400 0.115 0.000 2.340 160 D HA 0.161 5.152 4.640 0.585 0.000 0.220 160 D C 0.336 176.645 176.300 0.015 0.000 1.039 160 D CA 0.403 54.504 54.000 0.168 0.000 0.866 160 D CB 0.279 41.220 40.800 0.235 0.000 0.913 160 D HN 0.384 nan 8.370 nan 0.000 0.523 161 L N -4.557 116.518 121.223 -0.247 0.000 2.469 161 L HA 0.720 5.411 4.340 0.585 0.000 0.256 161 L C 0.537 177.057 176.870 -0.583 0.000 1.006 161 L CA -1.030 53.368 54.840 -0.736 0.000 0.832 161 L CB 1.722 43.006 42.059 -1.290 0.000 1.421 161 L HN -0.333 nan 8.230 nan 0.000 0.410 162 A N 0.793 123.174 122.820 -0.732 0.000 1.968 162 A HA 0.155 4.825 4.320 0.585 0.000 0.217 162 A C 1.060 178.479 177.584 -0.274 0.000 1.169 162 A CA 0.824 52.687 52.037 -0.290 0.000 0.638 162 A CB -0.235 18.637 19.000 -0.213 0.000 0.812 162 A HN 0.631 nan 8.150 nan 0.000 0.446 163 R N -0.591 119.646 120.500 -0.439 0.000 2.748 163 R HA 0.205 4.896 4.340 0.585 0.000 0.283 163 R C -2.412 173.639 176.300 -0.416 0.000 1.507 163 R CA -1.737 54.170 56.100 -0.321 0.000 1.666 163 R CB 0.292 30.463 30.300 -0.215 0.000 1.237 163 R HN 0.346 nan 8.270 nan 0.000 0.633 164 P HA -0.160 nan 4.420 nan 0.000 0.215 164 P C 0.533 177.788 177.300 -0.074 0.000 1.153 164 P CA 1.201 64.017 63.100 -0.472 0.000 0.853 164 P CB 0.537 32.060 31.700 -0.295 0.000 0.788 165 K N 0.744 121.126 120.400 -0.030 0.000 2.026 165 K HA -0.139 4.532 4.320 0.585 0.000 0.208 165 K C 2.066 178.695 176.600 0.048 0.000 1.048 165 K CA 1.469 57.780 56.287 0.039 0.000 0.929 165 K CB -0.860 31.652 32.500 0.020 0.000 0.713 165 K HN 0.320 nan 8.250 nan 0.000 0.439 166 E N 0.510 120.717 120.200 0.011 0.000 2.478 166 E HA -0.104 4.597 4.350 0.585 0.000 0.198 166 E C 0.352 176.999 176.600 0.079 0.000 1.046 166 E CA 0.716 57.139 56.400 0.040 0.000 0.870 166 E CB -0.190 29.527 29.700 0.028 0.000 0.818 166 E HN 0.293 nan 8.360 nan 0.000 0.527 167 N N 1.233 119.979 118.700 0.076 0.000 2.214 167 N HA 0.014 5.105 4.740 0.585 0.000 0.214 167 N C 1.212 176.906 175.510 0.306 0.000 1.132 167 N CA 0.496 53.655 53.050 0.182 0.000 0.856 167 N CB 0.727 39.253 38.487 0.064 0.000 1.020 167 N HN 0.214 nan 8.380 nan 0.000 0.509 168 S N 0.324 116.173 115.700 0.248 0.000 2.419 168 S HA -0.080 4.741 4.470 0.585 0.000 0.233 168 S C 1.246 175.934 174.600 0.146 0.000 1.016 168 S CA 0.982 59.311 58.200 0.215 0.000 0.974 168 S CB -0.075 63.208 63.200 0.138 0.000 0.786 168 S HN 0.129 nan 8.310 nan 0.000 0.492 169 N N 0.319 119.106 118.700 0.144 0.000 2.351 169 N HA 0.317 5.408 4.740 0.585 0.000 0.254 169 N C -1.398 174.191 175.510 0.132 0.000 1.241 169 N CA -0.164 52.954 53.050 0.114 0.000 0.883 169 N CB 1.079 39.616 38.487 0.083 0.000 1.202 169 N HN 0.191 nan 8.380 nan 0.000 0.512 170 V N 0.405 120.435 119.914 0.193 0.000 2.417 170 V HA 0.378 4.849 4.120 0.585 0.000 0.291 170 V C 0.363 176.589 176.094 0.220 0.000 1.024 170 V CA -1.053 61.371 62.300 0.207 0.000 0.861 170 V CB 1.458 33.455 31.823 0.290 0.000 0.985 170 V HN 0.206 nan 8.190 nan 0.000 0.436 171 S N 3.556 119.333 115.700 0.129 0.000 2.546 171 S HA 0.399 5.220 4.470 0.585 0.000 0.290 171 S C 1.272 175.940 174.600 0.113 0.000 1.290 171 S CA 1.166 59.422 58.200 0.094 0.000 1.069 171 S CB 0.059 63.267 63.200 0.013 0.000 0.846 171 S HN 1.768 nan 8.310 nan 0.000 0.495 172 G N 3.656 112.567 108.800 0.184 0.000 2.391 172 G HA2 -0.199 4.111 3.960 0.585 0.000 0.204 172 G HA3 -0.199 4.111 3.960 0.585 0.000 0.204 172 G C 0.211 175.520 174.900 0.682 0.000 1.012 172 G CA 0.209 45.492 45.100 0.305 0.000 0.651 172 G HN 0.874 nan 8.290 nan 0.000 0.494 173 F N 2.007 122.182 119.950 0.375 0.000 2.856 173 F HA 0.564 5.440 4.527 0.581 0.000 0.333 173 F C 0.550 176.453 175.800 0.171 0.000 1.200 173 F CA -0.903 57.255 58.000 0.263 0.000 1.128 173 F CB 0.217 39.312 39.000 0.159 0.000 1.172 173 F HN 0.071 nan 8.300 nan 0.000 0.511 174 L N 2.635 123.922 121.223 0.107 0.000 2.456 174 L HA 0.148 4.839 4.340 0.585 0.000 0.272 174 L C -1.019 175.810 176.870 -0.068 0.000 1.189 174 L CA -1.289 53.564 54.840 0.023 0.000 0.846 174 L CB 0.255 42.355 42.059 0.068 0.000 1.111 174 L HN -0.051 nan 8.230 nan 0.000 0.475 175 P HA -0.235 nan 4.420 nan 0.000 0.218 175 P C 1.657 178.960 177.300 0.005 0.000 1.154 175 P CA 1.003 64.061 63.100 -0.070 0.000 0.872 175 P CB 0.208 31.888 31.700 -0.034 0.000 0.790 176 V N -0.232 119.708 119.914 0.044 0.000 2.427 176 V HA -0.241 4.229 4.120 0.585 0.000 0.248 176 V C 2.001 178.192 176.094 0.162 0.000 1.051 176 V CA 1.984 64.339 62.300 0.092 0.000 1.048 176 V CB -0.792 31.082 31.823 0.085 0.000 0.666 176 V HN 0.110 nan 8.190 nan 0.000 0.456 177 E N -0.350 119.948 120.200 0.164 0.000 2.046 177 E HA -0.167 4.534 4.350 0.585 0.000 0.190 177 E C 2.416 179.174 176.600 0.263 0.000 0.982 177 E CA 1.148 57.713 56.400 0.274 0.000 0.800 177 E CB -0.207 29.645 29.700 0.252 0.000 0.756 177 E HN 0.533 nan 8.360 nan 0.000 0.449 178 R N 0.702 121.289 120.500 0.145 0.000 2.091 178 R HA -0.129 4.562 4.340 0.585 0.000 0.238 178 R C 2.380 178.772 176.300 0.153 0.000 1.136 178 R CA 1.256 57.439 56.100 0.140 0.000 0.959 178 R CB -0.364 29.901 30.300 -0.058 0.000 0.856 178 R HN 0.120 nan 8.270 nan 0.000 0.437 179 A N 0.245 123.131 122.820 0.110 0.000 1.933 179 A HA -0.200 4.471 4.320 0.585 0.000 0.218 179 A C 1.879 179.508 177.584 0.075 0.000 1.175 179 A CA 1.118 53.206 52.037 0.085 0.000 0.628 179 A CB -0.781 18.263 19.000 0.074 0.000 0.814 179 A HN 0.606 nan 8.150 nan 0.000 0.444 180 W N 0.679 121.969 121.300 -0.016 0.000 2.358 180 W HA -0.169 4.830 4.660 0.565 0.000 0.303 180 W C 1.723 178.147 176.519 -0.158 0.000 1.208 180 W CA 1.975 59.269 57.345 -0.085 0.000 1.274 180 W CB -0.234 29.161 29.460 -0.108 0.000 1.138 180 W HN 0.300 nan 8.180 nan 0.000 0.515 181 I N 0.612 121.111 120.570 -0.119 0.000 2.286 181 I HA -0.326 4.195 4.170 0.585 0.000 0.248 181 I C 2.086 177.943 176.117 -0.433 0.000 1.115 181 I CA 1.719 62.768 61.300 -0.417 0.000 1.392 181 I CB -0.670 37.102 38.000 -0.380 0.000 1.065 181 I HN -0.079 nan 8.210 nan 0.000 0.418 182 D N 0.908 121.212 120.400 -0.161 0.000 2.123 182 D HA -0.225 4.765 4.640 0.585 0.000 0.196 182 D C 2.093 178.292 176.300 -0.168 0.000 0.992 182 D CA 1.307 55.279 54.000 -0.045 0.000 0.833 182 D CB -0.189 40.640 40.800 0.048 0.000 0.954 182 D HN 0.291 nan 8.370 nan 0.000 0.455 183 K N -0.374 119.872 120.400 -0.257 0.000 2.025 183 K HA -0.154 4.517 4.320 0.585 0.000 0.207 183 K C 2.137 178.545 176.600 -0.320 0.000 1.049 183 K CA 0.595 56.719 56.287 -0.270 0.000 0.933 183 K CB -0.271 32.058 32.500 -0.285 0.000 0.714 183 K HN -0.026 nan 8.250 nan 0.000 0.438 184 F N 2.303 121.742 119.950 -0.851 0.000 2.063 184 F HA -0.249 4.606 4.527 0.545 0.000 0.298 184 F C 1.730 177.344 175.800 -0.309 0.000 1.109 184 F CA 1.525 59.042 58.000 -0.805 0.000 1.212 184 F CB -0.650 37.495 39.000 -1.425 0.000 0.973 184 F HN 0.014 nan 8.300 nan 0.000 0.480 185 I N 0.208 120.523 120.570 -0.425 0.000 2.208 185 I HA -0.273 4.247 4.170 0.585 0.000 0.245 185 I C 2.216 178.248 176.117 -0.143 0.000 1.097 185 I CA 1.527 62.656 61.300 -0.286 0.000 1.363 185 I CB -0.599 37.294 38.000 -0.178 0.000 1.051 185 I HN 0.095 nan 8.210 nan 0.000 0.413 186 E N 0.595 120.725 120.200 -0.117 0.000 2.338 186 E HA -0.115 4.586 4.350 0.585 0.000 0.197 186 E C 1.440 178.002 176.600 -0.063 0.000 1.007 186 E CA 0.577 56.929 56.400 -0.079 0.000 0.849 186 E CB -0.515 29.144 29.700 -0.067 0.000 0.774 186 E HN 0.550 nan 8.360 nan 0.000 0.506 187 N N 0.165 118.852 118.700 -0.022 0.000 2.521 187 N HA -0.040 5.051 4.740 0.585 0.000 0.188 187 N C 0.552 176.004 175.510 -0.096 0.000 1.146 187 N CA 0.844 53.915 53.050 0.035 0.000 0.893 187 N CB 0.557 39.158 38.487 0.191 0.000 0.975 187 N HN 0.200 nan 8.380 nan 0.000 0.451 188 G N 0.368 109.052 108.800 -0.195 0.000 2.237 188 G HA2 -0.183 4.127 3.960 0.585 0.000 0.153 188 G HA3 -0.183 4.127 3.960 0.585 0.000 0.153 188 G C -0.910 173.604 174.900 -0.644 0.000 1.039 188 G CA -0.578 44.287 45.100 -0.391 0.000 0.719 188 G HN 0.262 nan 8.290 nan 0.000 0.491 189 Y N -1.489 118.690 120.300 -0.201 0.000 2.545 189 Y HA 0.719 5.616 4.550 0.578 0.000 0.348 189 Y C 0.196 176.006 175.900 -0.150 0.000 1.002 189 Y CA -1.351 56.618 58.100 -0.218 0.000 1.039 189 Y CB 2.453 40.573 38.460 -0.567 0.000 1.271 189 Y HN 0.149 nan 8.280 nan 0.000 0.467 190 V N 1.399 121.400 119.914 0.145 0.000 2.588 190 V HA 0.218 4.689 4.120 0.585 0.000 0.304 190 V C -0.968 175.067 176.094 -0.100 0.000 1.042 190 V CA -0.965 61.352 62.300 0.029 0.000 0.877 190 V CB 1.889 33.714 31.823 0.003 0.000 0.996 190 V HN 0.732 nan 8.190 nan 0.000 0.425 191 D N 3.283 123.485 120.400 -0.330 0.000 2.359 191 D HA 0.085 5.075 4.640 0.585 0.000 0.250 191 D C 1.475 177.643 176.300 -0.219 0.000 1.264 191 D CA 0.441 54.026 54.000 -0.691 0.000 0.911 191 D CB 1.646 42.199 40.800 -0.411 0.000 1.056 191 D HN 0.766 nan 8.370 nan 0.000 0.499 192 T N 1.651 116.150 114.554 -0.093 0.000 2.821 192 T HA -0.196 4.504 4.350 0.585 0.000 0.267 192 T C 1.910 176.738 174.700 0.214 0.000 1.046 192 T CA 0.408 62.567 62.100 0.099 0.000 1.139 192 T CB -0.567 68.439 68.868 0.232 0.000 0.871 192 T HN 0.355 nan 8.240 nan 0.000 0.454 193 F N 2.991 123.007 119.950 0.109 0.000 2.120 193 F HA -0.052 4.822 4.527 0.578 0.000 0.300 193 F C 2.227 178.101 175.800 0.122 0.000 1.095 193 F CA 1.217 59.315 58.000 0.164 0.000 1.249 193 F CB -0.189 38.863 39.000 0.087 0.000 0.995 193 F HN -0.024 nan 8.300 nan 0.000 0.480 194 R N -0.024 120.478 120.500 0.005 0.000 2.323 194 R HA 0.017 4.708 4.340 0.585 0.000 0.198 194 R C 1.903 178.078 176.300 -0.209 0.000 0.988 194 R CA 0.547 56.574 56.100 -0.122 0.000 1.041 194 R CB -0.914 29.391 30.300 0.008 0.000 0.926 194 R HN 0.442 nan 8.270 nan 0.000 0.476 195 M N -0.976 118.441 119.600 -0.306 0.000 2.394 195 M HA -0.016 4.815 4.480 0.585 0.000 0.264 195 M C 0.582 176.429 176.300 -0.755 0.000 1.073 195 M CA 1.601 56.541 55.300 -0.599 0.000 1.111 195 M CB 0.086 32.117 32.600 -0.949 0.000 1.401 195 M HN -0.002 nan 8.290 nan 0.000 0.448 196 F N -1.979 117.865 119.950 -0.177 0.000 2.778 196 F HA 0.277 5.149 4.527 0.574 0.000 0.314 196 F C 0.626 176.268 175.800 -0.263 0.000 1.073 196 F CA -0.474 57.417 58.000 -0.181 0.000 1.218 196 F CB 0.372 39.291 39.000 -0.135 0.000 1.037 196 F HN -0.041 nan 8.300 nan 0.000 0.594 197 N N 0.250 118.773 118.700 -0.294 0.000 2.461 197 N HA 0.152 5.243 4.740 0.585 0.000 0.284 197 N C -0.201 175.119 175.510 -0.316 0.000 1.049 197 N CA 0.149 52.958 53.050 -0.402 0.000 0.889 197 N CB 1.687 39.666 38.487 -0.847 0.000 1.365 197 N HN -0.013 nan 8.380 nan 0.000 0.499 198 S N 0.846 116.457 115.700 -0.148 0.000 2.602 198 S HA 0.252 5.073 4.470 0.585 0.000 0.240 198 S C -0.130 174.453 174.600 -0.028 0.000 0.992 198 S CA -0.574 57.581 58.200 -0.076 0.000 0.971 198 S CB 0.220 63.383 63.200 -0.061 0.000 0.855 198 S HN 0.371 nan 8.310 nan 0.000 0.481 199 D N 4.246 124.634 120.400 -0.021 0.000 2.313 199 D HA 0.388 5.379 4.640 0.585 0.000 0.247 199 D C -2.116 174.198 176.300 0.022 0.000 1.094 199 D CA -1.360 52.642 54.000 0.004 0.000 0.925 199 D CB 0.785 41.588 40.800 0.006 0.000 1.188 199 D HN 0.204 nan 8.370 nan 0.000 0.430 200 P HA 0.181 nan 4.420 nan 0.000 0.277 200 P C 0.604 177.826 177.300 -0.131 0.000 1.271 200 P CA -0.221 62.865 63.100 -0.022 0.000 0.795 200 P CB 0.673 32.374 31.700 0.002 0.000 1.101 201 G N -0.869 107.736 108.800 -0.326 0.000 2.162 201 G HA2 -0.177 4.134 3.960 0.585 0.000 0.260 201 G HA3 -0.177 4.134 3.960 0.585 0.000 0.260 201 G C 0.029 174.372 174.900 -0.930 0.000 0.976 201 G CA -0.148 44.555 45.100 -0.662 0.000 0.655 201 G HN 0.587 nan 8.290 nan 0.000 0.533 202 Q N 0.224 119.596 119.800 -0.713 0.000 2.421 202 Q HA 0.596 5.287 4.340 0.585 0.000 0.242 202 Q C -0.348 175.423 176.000 -0.380 0.000 1.024 202 Q CA 0.024 55.613 55.803 -0.356 0.000 0.891 202 Q CB 0.392 29.174 28.738 0.074 0.000 1.222 202 Q HN 0.650 nan 8.270 nan 0.000 0.483 203 Y N -0.649 119.606 120.300 -0.074 0.000 2.605 203 Y HA 0.382 5.281 4.550 0.582 0.000 0.343 203 Y C 1.276 176.882 175.900 -0.490 0.000 1.036 203 Y CA -0.993 56.926 58.100 -0.301 0.000 1.065 203 Y CB 2.133 40.351 38.460 -0.404 0.000 1.288 203 Y HN 0.488 nan 8.280 nan 0.000 0.481 204 T N -3.951 110.326 114.554 -0.462 0.000 3.016 204 T HA 0.116 4.817 4.350 0.585 0.000 0.271 204 T C -0.801 173.554 174.700 -0.575 0.000 0.968 204 T CA -0.177 61.673 62.100 -0.416 0.000 0.891 204 T CB 0.260 69.051 68.868 -0.127 0.000 1.149 204 T HN 0.592 nan 8.240 nan 0.000 0.524 205 W N 0.778 121.413 121.300 -1.108 0.000 3.138 205 W HA 0.645 5.655 4.660 0.584 0.000 0.331 205 W C -2.497 173.480 176.519 -0.904 0.000 1.166 205 W CA -1.387 55.401 57.345 -0.928 0.000 1.212 205 W CB 1.319 30.241 29.460 -0.896 0.000 1.399 205 W HN 0.079 nan 8.180 nan 0.000 0.514 206 W N 4.131 124.627 121.300 -1.341 0.000 3.138 206 W HA 0.348 5.360 4.660 0.587 0.000 0.331 206 W C -0.294 175.155 176.519 -1.783 0.000 1.166 206 W CA -1.208 55.377 57.345 -1.268 0.000 1.212 206 W CB 1.879 31.004 29.460 -0.559 0.000 1.399 206 W HN 0.334 nan 8.180 nan 0.000 0.514 207 S N 1.239 116.206 115.700 -1.222 0.000 2.549 207 S HA 0.085 4.906 4.470 0.585 0.000 0.283 207 S C 0.738 175.178 174.600 -0.267 0.000 1.320 207 S CA 0.093 57.869 58.200 -0.707 0.000 1.058 207 S CB 0.430 63.486 63.200 -0.240 0.000 0.882 207 S HN 0.428 nan 8.310 nan 0.000 0.498 208 Y N 3.306 123.532 120.300 -0.124 0.000 2.242 208 Y HA -0.080 4.822 4.550 0.586 0.000 0.291 208 Y C 2.612 178.494 175.900 -0.029 0.000 1.137 208 Y CA 0.933 59.001 58.100 -0.052 0.000 1.181 208 Y CB 0.021 38.483 38.460 0.004 0.000 0.989 208 Y HN 0.618 nan 8.280 nan 0.000 0.527 209 R N -0.434 120.163 120.500 0.163 0.000 2.152 209 R HA -0.106 4.584 4.340 0.585 0.000 0.232 209 R C 1.640 177.981 176.300 0.068 0.000 1.117 209 R CA 1.777 57.942 56.100 0.107 0.000 0.981 209 R CB -0.226 30.137 30.300 0.104 0.000 0.870 209 R HN 0.299 nan 8.270 nan 0.000 0.451 210 T N -3.497 111.089 114.554 0.053 0.000 3.132 210 T HA 0.254 4.955 4.350 0.585 0.000 0.274 210 T C 0.059 174.773 174.700 0.022 0.000 1.011 210 T CA -0.588 61.534 62.100 0.037 0.000 0.899 210 T CB 0.179 69.071 68.868 0.040 0.000 1.089 210 T HN 0.109 nan 8.240 nan 0.000 0.543 211 R N 0.536 121.051 120.500 0.026 0.000 3.405 211 R HA -0.212 4.478 4.340 0.585 0.000 0.258 211 R C 1.413 177.699 176.300 -0.023 0.000 1.030 211 R CA 0.298 56.401 56.100 0.006 0.000 0.691 211 R CB -2.101 28.200 30.300 0.000 0.000 1.093 211 R HN 0.595 nan 8.270 nan 0.000 0.448 212 A N 0.559 123.364 122.820 -0.024 0.000 1.972 212 A HA -0.183 4.488 4.320 0.585 0.000 0.219 212 A C 2.076 179.630 177.584 -0.050 0.000 1.169 212 A CA 1.567 53.603 52.037 -0.002 0.000 0.635 212 A CB -0.344 18.663 19.000 0.012 0.000 0.810 212 A HN 0.509 nan 8.150 nan 0.000 0.446 213 R N 0.442 120.812 120.500 -0.216 0.000 2.081 213 R HA -0.189 4.502 4.340 0.585 0.000 0.235 213 R C 2.173 178.196 176.300 -0.461 0.000 1.131 213 R CA 1.757 57.444 56.100 -0.688 0.000 0.960 213 R CB -0.321 29.501 30.300 -0.797 0.000 0.856 213 R HN 0.821 nan 8.270 nan 0.000 0.436 214 E N 0.035 120.087 120.200 -0.246 0.000 2.204 214 E HA -0.222 4.479 4.350 0.585 0.000 0.195 214 E C 1.457 178.001 176.600 -0.093 0.000 0.990 214 E CA 1.038 57.344 56.400 -0.157 0.000 0.821 214 E CB -0.155 29.486 29.700 -0.099 0.000 0.750 214 E HN 0.363 nan 8.360 nan 0.000 0.477 215 R N 0.323 120.790 120.500 -0.056 0.000 2.317 215 R HA 0.077 4.767 4.340 0.585 0.000 0.208 215 R C 0.171 176.509 176.300 0.064 0.000 0.914 215 R CA 0.375 56.477 56.100 0.003 0.000 1.060 215 R CB -0.118 30.194 30.300 0.019 0.000 1.015 215 R HN 0.109 nan 8.270 nan 0.000 0.498 216 N N 0.372 119.112 118.700 0.066 0.000 2.735 216 N HA -0.148 4.943 4.740 0.585 0.000 0.248 216 N C -1.232 174.549 175.510 0.451 0.000 1.083 216 N CA 0.390 53.624 53.050 0.306 0.000 0.703 216 N CB -0.876 37.774 38.487 0.272 0.000 1.005 216 N HN -0.043 nan 8.380 nan 0.000 0.550 217 V N 0.506 120.610 119.914 0.317 0.000 2.267 217 V HA 0.625 5.095 4.120 0.585 0.000 0.254 217 V C 1.362 177.532 176.094 0.126 0.000 1.144 217 V CA 0.337 62.733 62.300 0.161 0.000 0.992 217 V CB 0.495 32.367 31.823 0.081 0.000 1.199 217 V HN 0.428 nan 8.190 nan 0.000 0.493 218 G N 2.684 111.336 108.800 -0.247 0.000 2.788 218 G HA2 0.721 5.032 3.960 0.585 0.000 0.293 218 G HA3 0.721 5.032 3.960 0.585 0.000 0.293 218 G C -2.065 172.237 174.900 -0.997 0.000 1.305 218 G CA -0.648 44.058 45.100 -0.656 0.000 1.005 218 G HN 0.418 nan 8.290 nan 0.000 0.496 219 W N -0.841 119.984 121.300 -0.791 0.000 3.022 219 W HA 0.611 5.620 4.660 0.581 0.000 0.335 219 W C 0.059 176.440 176.519 -0.230 0.000 1.133 219 W CA -1.122 55.964 57.345 -0.431 0.000 1.219 219 W CB 1.796 31.204 29.460 -0.087 0.000 1.409 219 W HN 0.405 nan 8.180 nan 0.000 0.507 220 R N 2.857 123.451 120.500 0.157 0.000 2.248 220 R HA 0.358 5.049 4.340 0.585 0.000 0.337 220 R C 0.307 176.608 176.300 0.003 0.000 1.106 220 R CA 0.055 56.151 56.100 -0.007 0.000 0.959 220 R CB 0.035 30.279 30.300 -0.093 0.000 1.075 220 R HN 0.733 nan 8.270 nan 0.000 0.480 221 L N 2.063 123.307 121.223 0.035 0.000 2.638 221 L HA 0.270 4.961 4.340 0.585 0.000 0.232 221 L C -0.107 176.951 176.870 0.313 0.000 1.099 221 L CA 0.139 55.120 54.840 0.235 0.000 0.883 221 L CB 0.374 42.538 42.059 0.176 0.000 1.136 221 L HN 0.483 nan 8.230 nan 0.000 0.492 222 D N -0.458 119.964 120.400 0.037 0.000 2.278 222 D HA 0.487 5.478 4.640 0.585 0.000 0.245 222 D C -1.279 175.001 176.300 -0.035 0.000 1.052 222 D CA -0.132 53.978 54.000 0.184 0.000 0.834 222 D CB 2.262 43.146 40.800 0.140 0.000 1.194 222 D HN -0.172 nan 8.370 nan 0.000 0.481 223 Y N 0.203 120.629 120.300 0.210 0.000 2.609 223 Y HA 0.467 5.360 4.550 0.571 0.000 0.342 223 Y C -0.708 175.282 175.900 0.149 0.000 1.058 223 Y CA -1.033 57.137 58.100 0.117 0.000 1.055 223 Y CB 1.764 40.228 38.460 0.007 0.000 1.292 223 Y HN 0.236 nan 8.280 nan 0.000 0.476 224 F N 1.962 122.095 119.950 0.304 0.000 2.477 224 F HA 0.568 5.390 4.527 0.492 0.000 0.335 224 F C -1.132 174.794 175.800 0.210 0.000 1.130 224 F CA -0.678 57.520 58.000 0.331 0.000 0.948 224 F CB 0.889 40.023 39.000 0.223 0.000 1.154 224 F HN 0.223 nan 8.300 nan 0.000 0.439 225 F N 3.076 123.313 119.950 0.478 0.000 2.492 225 F HA 0.736 5.585 4.527 0.536 0.000 0.327 225 F C -0.181 175.855 175.800 0.394 0.000 1.079 225 F CA -1.112 57.094 58.000 0.343 0.000 0.967 225 F CB 1.913 41.078 39.000 0.276 0.000 1.169 225 F HN 0.192 nan 8.300 nan 0.000 0.472 226 V N 0.242 120.458 119.914 0.504 0.000 2.914 226 V HA 0.562 5.033 4.120 0.585 0.000 0.314 226 V C -0.632 175.716 176.094 0.423 0.000 1.084 226 V CA -1.234 61.345 62.300 0.465 0.000 0.963 226 V CB 1.728 33.844 31.823 0.489 0.000 1.025 226 V HN 0.798 nan 8.190 nan 0.000 0.432 227 N N 2.341 121.255 118.700 0.358 0.000 2.441 227 N HA -0.037 5.053 4.740 0.585 0.000 0.251 227 N C 0.893 176.439 175.510 0.060 0.000 1.242 227 N CA 0.531 53.610 53.050 0.048 0.000 0.898 227 N CB 0.927 39.392 38.487 -0.037 0.000 1.100 227 N HN 1.002 nan 8.380 nan 0.000 0.443 228 E N 1.283 121.433 120.200 -0.084 0.000 2.160 228 E HA -0.264 4.437 4.350 0.585 0.000 0.195 228 E C 0.401 177.016 176.600 0.026 0.000 0.991 228 E CA 1.424 57.806 56.400 -0.030 0.000 0.810 228 E CB -0.256 29.391 29.700 -0.087 0.000 0.742 228 E HN 0.693 nan 8.360 nan 0.000 0.466 229 E N 0.106 120.329 120.200 0.037 0.000 2.333 229 E HA -0.098 4.603 4.350 0.585 0.000 0.198 229 E C 1.164 177.869 176.600 0.175 0.000 1.007 229 E CA 0.823 57.270 56.400 0.080 0.000 0.845 229 E CB -0.233 29.508 29.700 0.068 0.000 0.766 229 E HN 0.342 nan 8.360 nan 0.000 0.507 230 F N 0.903 120.872 119.950 0.031 0.000 2.727 230 F HA 0.183 5.072 4.527 0.604 0.000 0.302 230 F C 1.738 177.566 175.800 0.047 0.000 1.097 230 F CA 0.068 58.102 58.000 0.057 0.000 1.330 230 F CB 0.270 39.327 39.000 0.094 0.000 1.084 230 F HN -0.150 nan 8.300 nan 0.000 0.578 231 K N -0.202 120.239 120.400 0.068 0.000 2.209 231 K HA -0.041 4.629 4.320 0.585 0.000 0.204 231 K C 2.076 178.627 176.600 -0.082 0.000 1.048 231 K CA 1.592 57.879 56.287 -0.000 0.000 0.940 231 K CB -0.883 31.617 32.500 -0.000 0.000 0.729 231 K HN 0.230 nan 8.250 nan 0.000 0.451 232 G N 1.214 109.954 108.800 -0.099 0.000 2.509 232 G HA2 -0.152 4.159 3.960 0.585 0.000 0.218 232 G HA3 -0.152 4.159 3.960 0.585 0.000 0.218 232 G C 1.176 175.987 174.900 -0.148 0.000 1.124 232 G CA 0.170 45.213 45.100 -0.096 0.000 0.776 232 G HN 0.188 nan 8.290 nan 0.000 0.547 233 K N 0.207 120.420 120.400 -0.313 0.000 2.418 233 K HA 0.132 4.803 4.320 0.585 0.000 0.195 233 K C 0.556 176.992 176.600 -0.273 0.000 1.035 233 K CA -0.064 55.977 56.287 -0.409 0.000 1.003 233 K CB 0.352 32.309 32.500 -0.906 0.000 0.793 233 K HN 0.191 nan 8.250 nan 0.000 0.494 234 V N 3.425 123.250 119.914 -0.148 0.000 2.427 234 V HA 0.047 4.518 4.120 0.585 0.000 0.268 234 V C 1.137 177.320 176.094 0.149 0.000 1.046 234 V CA 0.076 62.395 62.300 0.032 0.000 0.970 234 V CB 1.063 32.978 31.823 0.153 0.000 1.001 234 V HN 0.047 nan 8.190 nan 0.000 0.476 235 K N 4.539 124.958 120.400 0.032 0.000 2.242 235 K HA 0.185 4.856 4.320 0.585 0.000 0.200 235 K C 0.724 177.114 176.600 -0.350 0.000 1.050 235 K CA 0.675 56.932 56.287 -0.051 0.000 0.981 235 K CB 0.252 32.702 32.500 -0.083 0.000 0.795 235 K HN 0.824 nan 8.250 nan 0.000 0.477 236 R N -1.349 118.934 120.500 -0.362 0.000 2.690 236 R HA 0.484 5.174 4.340 0.585 0.000 0.269 236 R C -1.322 174.921 176.300 -0.096 0.000 1.037 236 R CA -0.647 55.039 56.100 -0.690 0.000 0.877 236 R CB 1.302 31.293 30.300 -0.516 0.000 1.255 236 R HN -0.133 nan 8.270 nan 0.000 0.467 237 S N 1.296 117.020 115.700 0.040 0.000 2.720 237 S HA 0.666 5.487 4.470 0.585 0.000 0.278 237 S C -1.766 173.198 174.600 0.607 0.000 1.172 237 S CA -0.637 57.789 58.200 0.378 0.000 1.019 237 S CB 0.484 63.951 63.200 0.446 0.000 1.049 237 S HN 0.655 nan 8.310 nan 0.000 0.483 238 W N 4.207 125.644 121.300 0.229 0.000 3.018 238 W HA 0.823 5.842 4.660 0.599 0.000 0.352 238 W C -2.140 174.485 176.519 0.177 0.000 1.230 238 W CA -1.219 56.291 57.345 0.275 0.000 1.162 238 W CB 0.605 30.139 29.460 0.123 0.000 1.483 238 W HN 0.448 nan 8.180 nan 0.000 0.584 239 I N 2.387 123.096 120.570 0.233 0.000 2.404 239 I HA 0.229 4.749 4.170 0.585 0.000 0.293 239 I C -0.557 175.637 176.117 0.128 0.000 0.992 239 I CA -1.133 60.167 61.300 0.000 0.000 1.149 239 I CB 1.641 39.600 38.000 -0.068 0.000 1.315 239 I HN 0.296 nan 8.210 nan 0.000 0.446 240 L N 5.796 127.024 121.223 0.007 0.000 2.536 240 L HA 0.127 4.818 4.340 0.585 0.000 0.242 240 L C 1.527 178.421 176.870 0.039 0.000 1.280 240 L CA 0.286 55.173 54.840 0.078 0.000 1.221 240 L CB -0.085 41.982 42.059 0.014 0.000 1.449 240 L HN 0.695 nan 8.230 nan 0.000 0.405 241 S N -2.449 113.318 115.700 0.112 0.000 2.515 241 S HA -0.082 4.739 4.470 0.585 0.000 0.231 241 S C 1.123 175.739 174.600 0.027 0.000 0.987 241 S CA 0.509 58.789 58.200 0.134 0.000 0.936 241 S CB -0.078 63.241 63.200 0.198 0.000 0.766 241 S HN 0.464 nan 8.310 nan 0.000 0.528 242 D N 1.191 121.603 120.400 0.020 0.000 2.340 242 D HA 0.175 5.166 4.640 0.585 0.000 0.220 242 D C -0.164 176.113 176.300 -0.039 0.000 1.039 242 D CA 0.131 54.124 54.000 -0.011 0.000 0.866 242 D CB 0.222 41.036 40.800 0.024 0.000 0.913 242 D HN 0.254 nan 8.370 nan 0.000 0.523 243 V N 2.925 122.780 119.914 -0.098 0.000 2.408 243 V HA 0.136 4.607 4.120 0.585 0.000 0.267 243 V C 0.509 176.501 176.094 -0.170 0.000 1.047 243 V CA -0.312 61.855 62.300 -0.222 0.000 0.937 243 V CB 0.876 32.366 31.823 -0.554 0.000 0.999 243 V HN -0.012 nan 8.190 nan 0.000 0.472 244 M N 2.772 122.345 119.600 -0.045 0.000 2.527 244 M HA 0.648 5.479 4.480 0.585 0.000 0.283 244 M C 1.357 177.792 176.300 0.226 0.000 1.188 244 M CA 0.058 55.402 55.300 0.073 0.000 0.941 244 M CB 0.510 33.140 32.600 0.050 0.000 1.498 244 M HN 0.774 nan 8.290 nan 0.000 0.510 245 G N -0.203 108.746 108.800 0.248 0.000 2.255 245 G HA2 -0.151 4.160 3.960 0.585 0.000 0.196 245 G HA3 -0.151 4.160 3.960 0.585 0.000 0.196 245 G C 0.141 175.189 174.900 0.246 0.000 0.998 245 G CA 0.304 45.555 45.100 0.252 0.000 0.656 245 G HN 0.919 nan 8.290 nan 0.000 0.490 246 S N -0.352 115.552 115.700 0.340 0.000 2.685 246 S HA 0.536 5.357 4.470 0.585 0.000 0.282 246 S C 0.572 175.307 174.600 0.225 0.000 1.159 246 S CA 0.729 59.102 58.200 0.289 0.000 0.833 246 S CB 1.523 64.818 63.200 0.158 0.000 1.151 246 S HN 0.372 nan 8.310 nan 0.000 0.485 247 D N 0.104 120.477 120.400 -0.045 0.000 2.347 247 D HA 0.040 5.031 4.640 0.585 0.000 0.215 247 D C 0.360 176.692 176.300 0.053 0.000 0.976 247 D CA 0.819 54.578 54.000 -0.402 0.000 0.884 247 D CB -0.430 39.847 40.800 -0.871 0.000 0.915 247 D HN 0.569 nan 8.370 nan 0.000 0.526 248 H N -0.373 118.875 119.070 0.296 0.000 2.525 248 H HA 0.437 5.345 4.556 0.587 0.000 0.340 248 H C 0.269 175.899 175.328 0.503 0.000 1.168 248 H CA -0.965 55.313 56.048 0.383 0.000 1.247 248 H CB 1.907 31.867 29.762 0.329 0.000 1.568 248 H HN 0.191 nan 8.280 nan 0.000 0.536 249 C N 1.122 120.717 119.300 0.491 0.000 2.401 249 C HA 0.582 5.393 4.460 0.585 0.000 0.356 249 C C -2.493 172.412 174.990 -0.142 0.000 1.192 249 C CA -2.438 56.673 59.018 0.156 0.000 2.028 249 C CB 1.556 29.420 27.740 0.207 0.000 2.344 249 C HN 0.484 nan 8.230 nan 0.000 0.525 250 P HA 0.483 nan 4.420 nan 0.000 0.274 250 P C -0.527 176.653 177.300 -0.200 0.000 1.246 250 P CA -0.179 62.620 63.100 -0.502 0.000 0.795 250 P CB 0.363 31.639 31.700 -0.707 0.000 1.006 251 I N -2.572 117.942 120.570 -0.093 0.000 2.892 251 I HA 0.923 5.443 4.170 0.585 0.000 0.306 251 I C -0.247 175.777 176.117 -0.155 0.000 1.078 251 I CA -1.089 60.137 61.300 -0.125 0.000 1.032 251 I CB 2.443 40.446 38.000 0.005 0.000 1.229 251 I HN 0.321 nan 8.210 nan 0.000 0.435 252 G N 3.106 111.510 108.800 -0.660 0.000 2.563 252 G HA2 0.708 5.019 3.960 0.585 0.000 0.302 252 G HA3 0.708 5.019 3.960 0.585 0.000 0.302 252 G C -2.043 172.224 174.900 -1.055 0.000 1.301 252 G CA -0.676 43.682 45.100 -1.237 0.000 0.965 252 G HN 0.621 nan 8.290 nan 0.000 0.480 253 L N 0.169 120.871 121.223 -0.868 0.000 2.431 253 L HA 0.624 5.315 4.340 0.585 0.000 0.266 253 L C -0.649 176.175 176.870 -0.078 0.000 0.978 253 L CA -0.541 53.948 54.840 -0.585 0.000 0.822 253 L CB 2.186 43.459 42.059 -1.310 0.000 1.310 253 L HN 0.600 nan 8.230 nan 0.000 0.409 254 E N 5.535 125.808 120.200 0.121 0.000 2.199 254 E HA 0.607 5.308 4.350 0.585 0.000 0.269 254 E C -1.167 175.427 176.600 -0.011 0.000 0.899 254 E CA -0.690 55.753 56.400 0.073 0.000 0.772 254 E CB 2.732 32.477 29.700 0.076 0.000 1.155 254 E HN 0.628 nan 8.360 nan 0.000 0.408 255 I N -1.485 119.073 120.570 -0.020 0.000 2.689 255 I HA 0.527 5.048 4.170 0.585 0.000 0.299 255 I C -0.633 175.468 176.117 -0.026 0.000 1.059 255 I CA -0.851 60.420 61.300 -0.049 0.000 1.055 255 I CB 2.248 40.214 38.000 -0.057 0.000 1.243 255 I HN 0.262 nan 8.210 nan 0.000 0.425 256 E N 5.099 125.266 120.200 -0.056 0.000 2.165 256 E HA 0.461 5.161 4.350 0.585 0.000 0.266 256 E C -1.280 175.310 176.600 -0.017 0.000 0.889 256 E CA -0.837 55.550 56.400 -0.022 0.000 0.756 256 E CB 2.391 32.073 29.700 -0.030 0.000 1.131 256 E HN 0.380 nan 8.360 nan 0.000 0.411 257 L N 2.886 124.138 121.223 0.049 0.000 2.358 257 L HA 0.451 5.142 4.340 0.585 0.000 0.268 257 L C 0.451 177.359 176.870 0.064 0.000 1.032 257 L CA -0.575 54.316 54.840 0.085 0.000 0.805 257 L CB 0.109 42.272 42.059 0.173 0.000 1.253 257 L HN 0.498 nan 8.230 nan 0.000 0.452 258 L N 0.000 121.265 121.223 0.071 0.000 2.949 258 L HA 0.000 4.691 4.340 0.585 0.000 0.249 258 L CA 0.000 54.873 54.840 0.054 0.000 0.813 258 L CB 0.000 42.092 42.059 0.055 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502