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 3fzi_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 SGRNVIICGD DATA SEQUENCE FNTAHREIDL ARPKENSNVS GFLPVERAWI DKFIENGYVD TFRMFNSDPG DATA SEQUENCE QYTWWSYRTR ARERNVGWRL DYFFVNEEFK GKVKRSWILS DVMGSDHCPI DATA SEQUENCE GLEIELLE 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 0.043 0.000 1.274 2 A CA 0.000 52.057 52.037 0.033 0.000 0.836 2 A CB 0.000 19.026 19.000 0.043 0.000 0.831 3 V N 0.356 120.291 119.914 0.035 0.000 2.834 3 V HA 0.881 5.011 4.120 0.017 0.000 0.313 3 V C 0.066 176.201 176.094 0.069 0.000 1.060 3 V CA -0.985 61.341 62.300 0.044 0.000 0.989 3 V CB 1.685 33.518 31.823 0.017 0.000 1.041 3 V HN 1.083 nan 8.190 nan 0.000 0.459 4 L N 2.294 123.571 121.223 0.090 0.000 2.325 4 L HA 0.613 4.963 4.340 0.017 0.000 0.281 4 L C -0.180 176.751 176.870 0.101 0.000 1.004 4 L CA -0.642 54.265 54.840 0.112 0.000 0.823 4 L CB 1.455 43.617 42.059 0.173 0.000 1.236 4 L HN 0.933 nan 8.230 nan 0.000 0.415 5 K N 5.934 126.407 120.400 0.122 0.000 2.213 5 K HA 0.582 4.913 4.320 0.017 0.000 0.270 5 K C -1.241 175.449 176.600 0.150 0.000 1.002 5 K CA -0.408 55.971 56.287 0.153 0.000 0.868 5 K CB 0.970 33.592 32.500 0.203 0.000 1.093 5 K HN 0.564 nan 8.250 nan 0.000 0.454 6 I N 5.689 126.311 120.570 0.086 0.000 2.433 6 I HA 0.363 4.543 4.170 0.017 0.000 0.292 6 I C -0.387 175.843 176.117 0.190 0.000 1.001 6 I CA -1.039 60.359 61.300 0.164 0.000 1.119 6 I CB 1.499 39.614 38.000 0.193 0.000 1.289 6 I HN 0.460 nan 8.210 nan 0.000 0.438 7 I N 3.919 124.670 120.570 0.302 0.000 2.530 7 I HA 0.379 4.560 4.170 0.017 0.000 0.297 7 I C 0.009 176.341 176.117 0.358 0.000 1.011 7 I CA -0.345 61.135 61.300 0.300 0.000 1.107 7 I CB 1.956 40.149 38.000 0.322 0.000 1.285 7 I HN 0.508 nan 8.210 nan 0.000 0.436 8 S N 5.462 121.323 115.700 0.269 0.000 2.500 8 S HA 0.689 5.169 4.470 0.017 0.000 0.301 8 S C -1.974 172.738 174.600 0.186 0.000 1.092 8 S CA -0.353 57.926 58.200 0.132 0.000 1.030 8 S CB 1.315 64.419 63.200 -0.161 0.000 1.031 8 S HN 0.502 nan 8.310 nan 0.000 0.483 9 W N 5.385 126.650 121.300 -0.059 0.000 3.326 9 W HA 0.381 5.051 4.660 0.016 0.000 0.333 9 W C -1.317 175.094 176.519 -0.180 0.000 1.108 9 W CA -1.118 56.162 57.345 -0.108 0.000 1.245 9 W CB 1.058 30.433 29.460 -0.142 0.000 1.331 9 W HN 0.688 nan 8.180 nan 0.000 0.464 10 N N 3.986 122.685 118.700 -0.002 0.000 2.402 10 N HA 0.113 4.863 4.740 0.017 0.000 0.252 10 N C 0.700 175.907 175.510 -0.506 0.000 1.118 10 N CA 0.214 53.021 53.050 -0.405 0.000 0.945 10 N CB 1.257 39.258 38.487 -0.809 0.000 1.147 10 N HN 0.362 nan 8.380 nan 0.000 0.495 11 V N 1.236 120.749 119.914 -0.669 0.000 3.623 11 V HA 0.128 4.258 4.120 0.017 0.000 0.271 11 V C 0.799 176.603 176.094 -0.483 0.000 1.248 11 V CA 0.163 61.930 62.300 -0.889 0.000 1.156 11 V CB -1.307 29.971 31.823 -0.909 0.000 0.870 11 V HN 0.797 nan 8.190 nan 0.000 0.453 12 N N 1.439 119.945 118.700 -0.322 0.000 2.725 12 N HA -0.050 4.700 4.740 0.017 0.000 0.251 12 N C 0.309 175.735 175.510 -0.140 0.000 1.031 12 N CA 1.460 54.419 53.050 -0.152 0.000 0.720 12 N CB -1.401 37.089 38.487 0.006 0.000 0.930 12 N HN 2.032 nan 8.380 nan 0.000 0.543 13 G N -0.509 108.169 108.800 -0.203 0.000 3.409 13 G HA2 -0.122 3.849 3.960 0.017 0.000 0.686 13 G HA3 -0.122 3.849 3.960 0.017 0.000 0.686 13 G C 0.504 175.284 174.900 -0.200 0.000 1.017 13 G CA -0.120 44.886 45.100 -0.157 0.000 0.854 13 G HN 0.688 nan 8.290 nan 0.000 0.508 14 L N 2.728 123.839 121.223 -0.188 0.000 2.046 14 L HA 0.076 4.426 4.340 0.017 0.000 0.208 14 L C 2.863 179.666 176.870 -0.111 0.000 1.077 14 L CA 2.580 57.295 54.840 -0.208 0.000 0.747 14 L CB -0.437 41.562 42.059 -0.100 0.000 0.896 14 L HN 0.716 nan 8.230 nan 0.000 0.432 15 R N -0.544 119.903 120.500 -0.088 0.000 2.081 15 R HA -0.127 4.223 4.340 0.017 0.000 0.235 15 R C 2.232 178.528 176.300 -0.005 0.000 1.131 15 R CA 1.323 57.391 56.100 -0.054 0.000 0.960 15 R CB -0.784 29.481 30.300 -0.059 0.000 0.856 15 R HN 0.509 nan 8.270 nan 0.000 0.436 16 A N 0.727 123.524 122.820 -0.037 0.000 1.877 16 A HA -0.138 4.193 4.320 0.017 0.000 0.216 16 A C 2.312 179.883 177.584 -0.022 0.000 1.186 16 A CA 1.567 53.591 52.037 -0.022 0.000 0.620 16 A CB -0.703 18.282 19.000 -0.026 0.000 0.822 16 A HN 0.207 nan 8.150 nan 0.000 0.443 17 V N -0.555 119.299 119.914 -0.100 0.000 2.548 17 V HA -0.184 3.946 4.120 0.017 0.000 0.249 17 V C 2.261 178.366 176.094 0.018 0.000 1.055 17 V CA 1.957 64.176 62.300 -0.134 0.000 1.065 17 V CB -0.925 30.632 31.823 -0.444 0.000 0.681 17 V HN 0.697 nan 8.190 nan 0.000 0.462 18 H N 0.284 119.326 119.070 -0.046 0.000 2.387 18 H HA -0.101 4.465 4.556 0.017 0.000 0.299 18 H C 2.365 177.762 175.328 0.115 0.000 1.099 18 H CA 1.792 57.902 56.048 0.103 0.000 1.315 18 H CB 0.181 29.975 29.762 0.053 0.000 1.380 18 H HN 0.409 nan 8.280 nan 0.000 0.513 19 R N 0.741 121.342 120.500 0.167 0.000 2.276 19 R HA -0.006 4.344 4.340 0.017 0.000 0.203 19 R C 0.588 176.944 176.300 0.093 0.000 1.017 19 R CA 0.600 56.767 56.100 0.112 0.000 1.010 19 R CB 0.246 30.588 30.300 0.069 0.000 0.900 19 R HN 0.263 nan 8.270 nan 0.000 0.469 20 K N -0.205 120.256 120.400 0.101 0.000 3.167 20 K HA 0.258 4.588 4.320 0.017 0.000 0.208 20 K C 0.162 176.850 176.600 0.147 0.000 1.159 20 K CA 0.221 56.569 56.287 0.102 0.000 1.018 20 K CB 1.483 34.032 32.500 0.082 0.000 0.927 20 K HN 0.167 nan 8.250 nan 0.000 0.476 21 G N 1.216 110.111 108.800 0.158 0.000 2.141 21 G HA2 -0.339 3.632 3.960 0.017 0.000 0.231 21 G HA3 -0.339 3.632 3.960 0.017 0.000 0.231 21 G C 0.460 175.509 174.900 0.248 0.000 0.984 21 G CA 0.077 45.285 45.100 0.180 0.000 0.660 21 G HN 0.468 nan 8.290 nan 0.000 0.525 22 F N 0.821 120.816 119.950 0.076 0.000 2.069 22 F HA 0.025 4.562 4.527 0.017 0.000 0.298 22 F C 2.421 178.339 175.800 0.197 0.000 1.113 22 F CA 2.450 60.505 58.000 0.092 0.000 1.214 22 F CB -0.274 38.589 39.000 -0.229 0.000 0.978 22 F HN 0.198 nan 8.300 nan 0.000 0.474 23 L N -0.098 121.062 121.223 -0.105 0.000 2.156 23 L HA -0.155 4.195 4.340 0.017 0.000 0.208 23 L C 2.407 179.241 176.870 -0.061 0.000 1.095 23 L CA 1.262 56.021 54.840 -0.136 0.000 0.770 23 L CB -0.706 41.370 42.059 0.029 0.000 0.914 23 L HN 0.093 nan 8.230 nan 0.000 0.439 24 K N 0.176 120.592 120.400 0.027 0.000 2.026 24 K HA -0.263 4.067 4.320 0.017 0.000 0.208 24 K C 1.935 178.560 176.600 0.042 0.000 1.048 24 K CA 1.714 58.024 56.287 0.037 0.000 0.929 24 K CB -0.734 31.813 32.500 0.078 0.000 0.713 24 K HN 0.319 nan 8.250 nan 0.000 0.439 25 W N 0.393 121.665 121.300 -0.047 0.000 2.335 25 W HA -0.222 4.449 4.660 0.018 0.000 0.311 25 W C 1.844 178.346 176.519 -0.027 0.000 1.213 25 W CA 2.131 59.458 57.345 -0.030 0.000 1.274 25 W CB -0.688 28.781 29.460 0.015 0.000 1.148 25 W HN 0.153 nan 8.180 nan 0.000 0.498 26 F N 0.605 120.245 119.950 -0.516 0.000 2.069 26 F HA -0.341 4.196 4.527 0.018 0.000 0.298 26 F C 2.573 178.019 175.800 -0.591 0.000 1.113 26 F CA 1.843 59.336 58.000 -0.845 0.000 1.214 26 F CB -0.451 38.088 39.000 -0.769 0.000 0.978 26 F HN -0.082 nan 8.300 nan 0.000 0.474 27 M N 0.706 120.105 119.600 -0.335 0.000 2.108 27 M HA -0.263 4.227 4.480 0.017 0.000 0.261 27 M C 2.272 178.428 176.300 -0.240 0.000 1.066 27 M CA 2.349 57.469 55.300 -0.300 0.000 1.107 27 M CB -0.466 32.015 32.600 -0.198 0.000 1.356 27 M HN 0.357 nan 8.290 nan 0.000 0.406 28 E N -0.596 119.456 120.200 -0.246 0.000 2.152 28 E HA -0.264 4.096 4.350 0.017 0.000 0.192 28 E C 1.629 178.076 176.600 -0.256 0.000 0.983 28 E CA 1.509 57.785 56.400 -0.206 0.000 0.818 28 E CB -0.201 29.417 29.700 -0.137 0.000 0.758 28 E HN 0.515 nan 8.360 nan 0.000 0.467 29 E N 1.258 121.183 120.200 -0.457 0.000 2.250 29 E HA -0.033 4.327 4.350 0.017 0.000 0.192 29 E C -0.012 176.482 176.600 -0.176 0.000 0.986 29 E CA 0.628 56.792 56.400 -0.393 0.000 0.849 29 E CB -0.012 29.201 29.700 -0.812 0.000 0.797 29 E HN 0.218 nan 8.360 nan 0.000 0.482 30 K N 0.706 121.018 120.400 -0.147 0.000 3.148 30 K HA -0.149 4.181 4.320 0.017 0.000 0.267 30 K C -2.346 174.331 176.600 0.128 0.000 0.996 30 K CA 0.547 56.835 56.287 0.001 0.000 0.737 30 K CB -1.573 30.905 32.500 -0.037 0.000 1.308 30 K HN 0.355 nan 8.250 nan 0.000 0.470 31 P HA -0.024 nan 4.420 nan 0.000 0.272 31 P C 0.164 177.692 177.300 0.379 0.000 1.223 31 P CA 0.025 63.288 63.100 0.272 0.000 0.784 31 P CB 0.634 32.503 31.700 0.282 0.000 0.923 32 D N 0.732 121.297 120.400 0.276 0.000 2.149 32 D HA 0.012 4.662 4.640 0.017 0.000 0.201 32 D C 0.671 177.200 176.300 0.381 0.000 0.972 32 D CA 1.422 55.578 54.000 0.260 0.000 0.835 32 D CB 0.320 41.213 40.800 0.155 0.000 0.966 32 D HN 0.380 nan 8.370 nan 0.000 0.476 33 I N 0.961 121.740 120.570 0.348 0.000 2.569 33 I HA 0.237 4.417 4.170 0.017 0.000 0.290 33 I C -1.221 175.106 176.117 0.349 0.000 1.088 33 I CA -0.940 60.580 61.300 0.367 0.000 1.047 33 I CB 2.832 40.981 38.000 0.248 0.000 1.237 33 I HN -0.217 nan 8.210 nan 0.000 0.421 34 L N 6.789 128.215 121.223 0.338 0.000 2.343 34 L HA 0.597 4.947 4.340 0.017 0.000 0.278 34 L C -1.000 176.021 176.870 0.252 0.000 0.996 34 L CA -0.019 54.961 54.840 0.232 0.000 0.831 34 L CB 1.217 43.236 42.059 -0.067 0.000 1.232 34 L HN 0.674 nan 8.230 nan 0.000 0.413 35 C N 5.893 125.334 119.300 0.235 0.000 2.295 35 C HA 0.670 5.140 4.460 0.017 0.000 0.331 35 C C -0.024 175.027 174.990 0.101 0.000 1.280 35 C CA -0.848 58.268 59.018 0.163 0.000 1.746 35 C CB 0.217 28.058 27.740 0.167 0.000 2.328 35 C HN 0.710 nan 8.230 nan 0.000 0.521 36 L N 3.310 124.538 121.223 0.007 0.000 2.354 36 L HA 0.623 4.973 4.340 0.017 0.000 0.269 36 L C -0.663 176.090 176.870 -0.194 0.000 1.005 36 L CA -0.516 54.276 54.840 -0.079 0.000 0.819 36 L CB 1.667 43.657 42.059 -0.116 0.000 1.311 36 L HN 0.583 nan 8.230 nan 0.000 0.423 37 Q N 0.399 120.021 119.800 -0.297 0.000 2.413 37 Q HA 0.432 4.782 4.340 0.017 0.000 0.276 37 Q C -0.834 174.783 176.000 -0.637 0.000 1.099 37 Q CA -0.802 54.709 55.803 -0.487 0.000 0.814 37 Q CB 2.060 30.463 28.738 -0.559 0.000 1.379 37 Q HN 0.539 nan 8.270 nan 0.000 0.436 38 E N 1.111 120.841 120.200 -0.783 0.000 2.305 38 E HA -0.201 4.159 4.350 0.017 0.000 0.242 38 E C -0.166 176.213 176.600 -0.368 0.000 1.143 38 E CA -0.058 55.952 56.400 -0.650 0.000 0.716 38 E CB -0.674 28.601 29.700 -0.709 0.000 1.255 38 E HN 0.659 nan 8.360 nan 0.000 0.391 39 I N 1.001 121.408 120.570 -0.271 0.000 2.226 39 I HA -0.200 3.980 4.170 0.017 0.000 0.245 39 I C 1.607 177.666 176.117 -0.096 0.000 1.100 39 I CA 2.053 63.271 61.300 -0.137 0.000 1.374 39 I CB -0.898 37.101 38.000 -0.001 0.000 1.057 39 I HN 0.502 nan 8.210 nan 0.000 0.413 40 K N 0.385 120.729 120.400 -0.094 0.000 3.071 40 K HA -0.165 4.166 4.320 0.017 0.000 0.265 40 K C -0.120 176.465 176.600 -0.024 0.000 1.060 40 K CA 0.485 56.740 56.287 -0.054 0.000 0.767 40 K CB -1.618 30.847 32.500 -0.059 0.000 1.241 40 K HN 0.487 nan 8.250 nan 0.000 0.486 41 A N -0.218 122.596 122.820 -0.009 0.000 2.517 41 A HA 0.712 5.042 4.320 0.017 0.000 0.297 41 A C -0.593 176.980 177.584 -0.018 0.000 1.050 41 A CA -0.137 51.888 52.037 -0.020 0.000 0.694 41 A CB 1.448 20.423 19.000 -0.042 0.000 1.277 41 A HN 0.409 nan 8.150 nan 0.000 0.400 42 A N 3.923 126.721 122.820 -0.036 0.000 2.496 42 A HA 0.512 4.842 4.320 0.017 0.000 0.278 42 A C -1.340 176.175 177.584 -0.116 0.000 1.137 42 A CA -0.726 51.281 52.037 -0.049 0.000 0.805 42 A CB -0.532 18.442 19.000 -0.044 0.000 1.077 42 A HN 0.532 nan 8.150 nan 0.000 0.513 43 P HA -0.294 nan 4.420 nan 0.000 0.219 43 P C 1.520 178.638 177.300 -0.302 0.000 1.153 43 P CA 1.905 64.784 63.100 -0.368 0.000 0.865 43 P CB 0.170 31.701 31.700 -0.282 0.000 0.788 44 E N -0.482 119.616 120.200 -0.170 0.000 2.153 44 E HA -0.228 4.132 4.350 0.017 0.000 0.194 44 E C 1.554 178.084 176.600 -0.117 0.000 0.988 44 E CA 1.216 57.539 56.400 -0.127 0.000 0.811 44 E CB -1.041 28.611 29.700 -0.080 0.000 0.746 44 E HN 0.234 nan 8.360 nan 0.000 0.466 45 Q N 0.681 120.413 119.800 -0.114 0.000 2.364 45 Q HA 0.137 4.487 4.340 0.017 0.000 0.207 45 Q C 0.827 176.760 176.000 -0.113 0.000 0.970 45 Q CA 0.392 56.139 55.803 -0.094 0.000 0.888 45 Q CB -0.346 28.346 28.738 -0.076 0.000 0.951 45 Q HN 0.385 nan 8.270 nan 0.000 0.469 46 L N 2.923 124.049 121.223 -0.163 0.000 2.380 46 L HA 0.167 4.517 4.340 0.017 0.000 0.273 46 L C -1.893 174.901 176.870 -0.126 0.000 1.138 46 L CA -1.827 52.907 54.840 -0.177 0.000 0.832 46 L CB 0.102 41.998 42.059 -0.272 0.000 1.124 46 L HN -0.048 nan 8.230 nan 0.000 0.454 47 P HA -0.003 nan 4.420 nan 0.000 0.269 47 P C -0.013 177.276 177.300 -0.018 0.000 1.215 47 P CA -0.335 62.733 63.100 -0.053 0.000 0.780 47 P CB 0.420 32.094 31.700 -0.044 0.000 0.898 48 R N 2.867 123.379 120.500 0.020 0.000 2.280 48 R HA -0.072 4.278 4.340 0.017 0.000 0.207 48 R C 1.501 177.902 176.300 0.168 0.000 1.043 48 R CA 1.151 57.292 56.100 0.069 0.000 1.006 48 R CB -0.380 29.946 30.300 0.043 0.000 0.885 48 R HN 0.421 nan 8.270 nan 0.000 0.467 49 K N 0.241 120.732 120.400 0.152 0.000 2.356 49 K HA 0.030 4.360 4.320 0.017 0.000 0.195 49 K C 1.204 177.980 176.600 0.294 0.000 1.037 49 K CA 0.144 56.566 56.287 0.225 0.000 1.014 49 K CB 0.168 32.782 32.500 0.190 0.000 0.815 49 K HN 0.089 nan 8.250 nan 0.000 0.507 50 L N 2.281 123.605 121.223 0.169 0.000 1.993 50 L HA -0.040 4.310 4.340 0.017 0.000 0.206 50 L C 2.589 179.705 176.870 0.410 0.000 1.074 50 L CA 1.839 56.774 54.840 0.159 0.000 0.746 50 L CB -0.493 41.378 42.059 -0.313 0.000 0.896 50 L HN 0.218 nan 8.230 nan 0.000 0.435 51 R N -1.608 119.040 120.500 0.247 0.000 2.193 51 R HA -0.045 4.305 4.340 0.017 0.000 0.213 51 R C 0.399 176.949 176.300 0.417 0.000 1.055 51 R CA 0.495 56.780 56.100 0.308 0.000 0.995 51 R CB -0.681 29.546 30.300 -0.121 0.000 0.893 51 R HN 0.292 nan 8.270 nan 0.000 0.459 52 H N 0.755 119.986 119.070 0.270 0.000 2.519 52 H HA 0.432 4.998 4.556 0.017 0.000 0.316 52 H C -1.420 174.108 175.328 0.333 0.000 1.065 52 H CA -0.695 55.517 56.048 0.274 0.000 1.264 52 H CB 1.299 31.154 29.762 0.155 0.000 1.413 52 H HN -0.090 nan 8.280 nan 0.000 0.465 53 V N 5.503 125.317 119.914 -0.166 0.000 2.483 53 V HA 0.134 4.264 4.120 0.017 0.000 0.297 53 V C -0.073 175.814 176.094 -0.346 0.000 1.027 53 V CA -1.106 61.109 62.300 -0.141 0.000 0.855 53 V CB 1.516 33.334 31.823 -0.008 0.000 0.995 53 V HN 0.807 nan 8.190 nan 0.000 0.424 54 E N 2.830 122.862 120.200 -0.279 0.000 2.558 54 E HA 0.206 4.566 4.350 0.017 0.000 0.255 54 E C 1.253 177.827 176.600 -0.043 0.000 0.968 54 E CA 1.472 57.820 56.400 -0.088 0.000 0.939 54 E CB 0.813 30.548 29.700 0.058 0.000 0.921 54 E HN 1.137 nan 8.360 nan 0.000 0.477 55 G N 3.486 112.262 108.800 -0.040 0.000 2.194 55 G HA2 -0.273 3.697 3.960 0.017 0.000 0.236 55 G HA3 -0.273 3.697 3.960 0.017 0.000 0.236 55 G C -0.313 174.413 174.900 -0.290 0.000 0.987 55 G CA -0.006 44.986 45.100 -0.179 0.000 0.635 55 G HN 0.448 nan 8.290 nan 0.000 0.520 56 Y N 0.839 121.161 120.300 0.037 0.000 2.409 56 Y HA 0.741 5.302 4.550 0.017 0.000 0.343 56 Y C 0.689 176.677 175.900 0.147 0.000 0.973 56 Y CA -1.222 56.976 58.100 0.164 0.000 1.064 56 Y CB 1.157 39.823 38.460 0.344 0.000 1.207 56 Y HN -0.044 nan 8.280 nan 0.000 0.452 57 R N 1.624 122.298 120.500 0.289 0.000 2.390 57 R HA 0.403 4.754 4.340 0.017 0.000 0.291 57 R C -0.358 175.872 176.300 -0.118 0.000 1.070 57 R CA -0.348 55.778 56.100 0.043 0.000 1.014 57 R CB 1.205 31.531 30.300 0.043 0.000 1.007 57 R HN 0.809 nan 8.270 nan 0.000 0.466 58 S N 1.928 117.383 115.700 -0.407 0.000 2.532 58 S HA 0.751 5.231 4.470 0.017 0.000 0.301 58 S C -0.687 173.488 174.600 -0.708 0.000 1.083 58 S CA -0.767 57.119 58.200 -0.524 0.000 1.025 58 S CB 1.205 64.115 63.200 -0.483 0.000 1.056 58 S HN 0.389 nan 8.310 nan 0.000 0.494 59 F N 1.227 121.114 119.950 -0.104 0.000 2.557 59 F HA 0.609 5.145 4.527 0.017 0.000 0.316 59 F C -0.974 174.755 175.800 -0.117 0.000 1.141 59 F CA -0.833 57.163 58.000 -0.006 0.000 0.922 59 F CB 1.557 40.543 39.000 -0.023 0.000 1.194 59 F HN 0.520 nan 8.300 nan 0.000 0.443 60 F N 0.916 120.902 119.950 0.060 0.000 2.495 60 F HA 0.584 5.121 4.527 0.017 0.000 0.327 60 F C 0.115 175.924 175.800 0.015 0.000 1.103 60 F CA -0.819 57.183 58.000 0.002 0.000 0.949 60 F CB 2.423 41.402 39.000 -0.035 0.000 1.142 60 F HN 0.218 nan 8.300 nan 0.000 0.457 61 T N 5.039 119.655 114.554 0.105 0.000 3.064 61 T HA 0.310 4.670 4.350 0.017 0.000 0.367 61 T C -2.728 171.999 174.700 0.046 0.000 1.202 61 T CA -1.253 60.880 62.100 0.054 0.000 1.133 61 T CB 0.910 69.772 68.868 -0.010 0.000 1.074 61 T HN 0.195 nan 8.240 nan 0.000 0.519 62 P HA 0.572 nan 4.420 nan 0.000 0.278 62 P C -0.484 176.840 177.300 0.040 0.000 1.258 62 P CA -0.576 62.557 63.100 0.055 0.000 0.811 62 P CB 0.918 32.656 31.700 0.063 0.000 1.063 63 A N 1.055 123.905 122.820 0.049 0.000 2.313 63 A HA 0.150 4.480 4.320 0.017 0.000 0.261 63 A C 1.453 179.088 177.584 0.083 0.000 1.090 63 A CA -0.265 51.827 52.037 0.091 0.000 0.807 63 A CB -0.304 18.811 19.000 0.192 0.000 1.055 63 A HN 0.607 nan 8.150 nan 0.000 0.492 64 E N -0.073 120.173 120.200 0.077 0.000 2.077 64 E HA -0.147 4.213 4.350 0.017 0.000 0.193 64 E C 0.847 177.471 176.600 0.040 0.000 0.989 64 E CA 0.814 57.239 56.400 0.042 0.000 0.800 64 E CB -0.028 29.684 29.700 0.020 0.000 0.746 64 E HN 0.575 nan 8.360 nan 0.000 0.452 65 R N 2.591 123.128 120.500 0.061 0.000 2.399 65 R HA -0.013 4.337 4.340 0.017 0.000 0.324 65 R C -0.778 175.579 176.300 0.094 0.000 1.030 65 R CA -0.353 55.773 56.100 0.043 0.000 0.984 65 R CB 0.240 30.520 30.300 -0.034 0.000 0.961 65 R HN -0.218 nan 8.270 nan 0.000 0.433 66 K N 3.652 124.080 120.400 0.046 0.000 2.511 66 K HA 0.132 4.462 4.320 0.017 0.000 0.280 66 K C 1.067 177.704 176.600 0.062 0.000 1.008 66 K CA 0.547 56.859 56.287 0.041 0.000 1.050 66 K CB 0.184 32.691 32.500 0.012 0.000 0.889 66 K HN 0.764 nan 8.250 nan 0.000 0.484 67 G N 0.742 109.577 108.800 0.058 0.000 2.162 67 G HA2 -0.329 3.641 3.960 0.017 0.000 0.260 67 G HA3 -0.329 3.641 3.960 0.017 0.000 0.260 67 G C -0.699 174.269 174.900 0.113 0.000 0.976 67 G CA 0.618 45.752 45.100 0.057 0.000 0.655 67 G HN 0.755 nan 8.290 nan 0.000 0.533 68 Y N 0.762 121.053 120.300 -0.015 0.000 2.364 68 Y HA 0.584 5.143 4.550 0.016 0.000 0.340 68 Y C 0.679 176.585 175.900 0.010 0.000 0.975 68 Y CA 0.272 58.367 58.100 -0.008 0.000 1.089 68 Y CB 1.710 40.158 38.460 -0.019 0.000 1.192 68 Y HN 1.140 nan 8.280 nan 0.000 0.454 69 S N 3.480 118.856 115.700 -0.540 0.000 3.330 69 S HA 0.056 4.536 4.470 0.017 0.000 0.630 69 S C -0.011 174.441 174.600 -0.246 0.000 2.776 69 S CA 1.816 59.723 58.200 -0.490 0.000 3.494 69 S CB -1.785 60.879 63.200 -0.894 0.000 0.291 69 S HN 2.782 nan 8.310 nan 0.000 1.451 70 G N -0.969 107.738 108.800 -0.156 0.000 2.788 70 G HA2 0.434 4.404 3.960 0.017 0.000 0.686 70 G HA3 0.434 4.404 3.960 0.017 0.000 0.686 70 G C -0.366 174.441 174.900 -0.156 0.000 1.147 70 G CA -0.010 45.031 45.100 -0.099 0.000 0.755 70 G HN 2.100 nan 8.290 nan 0.000 0.634 71 V N -0.545 119.295 119.914 -0.123 0.000 3.074 71 V HA 1.102 5.232 4.120 0.017 0.000 0.314 71 V C 0.403 176.349 176.094 -0.247 0.000 1.117 71 V CA -0.200 61.993 62.300 -0.179 0.000 1.014 71 V CB 1.683 33.427 31.823 -0.131 0.000 1.057 71 V HN 2.837 nan 8.190 nan 0.000 0.438 72 A N 3.065 125.688 122.820 -0.327 0.000 2.594 72 A HA 0.887 5.217 4.320 0.017 0.000 0.295 72 A C -1.052 176.355 177.584 -0.296 0.000 1.071 72 A CA -0.582 51.100 52.037 -0.592 0.000 0.685 72 A CB 2.153 20.356 19.000 -1.329 0.000 1.285 72 A HN 1.339 nan 8.150 nan 0.000 0.405 73 M N 1.615 121.071 119.600 -0.240 0.000 2.263 73 M HA 0.587 5.077 4.480 0.017 0.000 0.295 73 M C -2.163 174.150 176.300 0.021 0.000 1.028 73 M CA -0.399 54.931 55.300 0.051 0.000 0.921 73 M CB 1.457 34.191 32.600 0.222 0.000 1.601 73 M HN 0.727 nan 8.290 nan 0.000 0.440 74 Y N 2.009 122.418 120.300 0.183 0.000 2.328 74 Y HA 0.550 5.109 4.550 0.016 0.000 0.337 74 Y C 0.266 176.457 175.900 0.486 0.000 1.008 74 Y CA -0.249 58.024 58.100 0.289 0.000 1.129 74 Y CB 1.975 40.521 38.460 0.143 0.000 1.185 74 Y HN 0.526 nan 8.280 nan 0.000 0.476 75 T N 3.108 118.099 114.554 0.728 0.000 2.921 75 T HA 0.272 4.632 4.350 0.017 0.000 0.297 75 T C 0.588 175.606 174.700 0.530 0.000 1.013 75 T CA -0.790 61.715 62.100 0.675 0.000 0.990 75 T CB 0.882 70.146 68.868 0.660 0.000 1.023 75 T HN 0.756 nan 8.240 nan 0.000 0.447 76 K N 2.112 122.692 120.400 0.301 0.000 2.057 76 K HA 0.043 4.373 4.320 0.017 0.000 0.207 76 K C 0.528 177.202 176.600 0.124 0.000 1.049 76 K CA 1.016 57.306 56.287 0.005 0.000 0.931 76 K CB 0.102 32.513 32.500 -0.148 0.000 0.714 76 K HN 0.354 nan 8.250 nan 0.000 0.440 77 V N 3.920 123.958 119.914 0.207 0.000 2.370 77 V HA 0.164 4.294 4.120 0.017 0.000 0.283 77 V C -2.224 174.116 176.094 0.410 0.000 1.023 77 V CA -2.198 60.248 62.300 0.243 0.000 0.857 77 V CB 1.320 33.262 31.823 0.197 0.000 0.985 77 V HN 0.118 nan 8.190 nan 0.000 0.443 78 P HA 0.223 nan 4.420 nan 0.000 0.271 78 P C -2.617 174.780 177.300 0.163 0.000 1.216 78 P CA -1.203 62.119 63.100 0.370 0.000 0.776 78 P CB 0.305 32.192 31.700 0.313 0.000 0.881 79 P HA 0.016 nan 4.420 nan 0.000 0.274 79 P C 1.098 178.190 177.300 -0.347 0.000 1.237 79 P CA -0.139 62.544 63.100 -0.695 0.000 0.793 79 P CB 0.428 31.421 31.700 -1.178 0.000 0.977 80 S N 0.326 115.847 115.700 -0.298 0.000 2.423 80 S HA -0.008 4.472 4.470 0.017 0.000 0.231 80 S C 0.786 175.276 174.600 -0.183 0.000 1.014 80 S CA 0.875 58.973 58.200 -0.170 0.000 0.965 80 S CB -0.734 62.392 63.200 -0.124 0.000 0.785 80 S HN 0.786 nan 8.310 nan 0.000 0.495 81 S N -0.862 114.674 115.700 -0.273 0.000 2.643 81 S HA 0.676 5.156 4.470 0.017 0.000 0.266 81 S C -1.731 172.650 174.600 -0.365 0.000 1.130 81 S CA -1.219 56.817 58.200 -0.274 0.000 0.817 81 S CB 0.661 63.757 63.200 -0.172 0.000 1.107 81 S HN 0.194 nan 8.310 nan 0.000 0.471 82 L N 0.627 121.649 121.223 -0.336 0.000 2.381 82 L HA 0.688 5.038 4.340 0.017 0.000 0.268 82 L C 0.116 176.863 176.870 -0.206 0.000 0.997 82 L CA -0.594 54.059 54.840 -0.312 0.000 0.818 82 L CB 1.915 43.758 42.059 -0.360 0.000 1.310 82 L HN 0.656 nan 8.230 nan 0.000 0.416 83 R N 1.111 121.498 120.500 -0.188 0.000 2.540 83 R HA 0.427 4.777 4.340 0.017 0.000 0.287 83 R C -0.385 175.822 176.300 -0.154 0.000 0.980 83 R CA -0.545 55.467 56.100 -0.146 0.000 0.966 83 R CB 1.588 31.808 30.300 -0.134 0.000 1.106 83 R HN 0.632 nan 8.270 nan 0.000 0.480 84 E N 0.300 120.420 120.200 -0.133 0.000 2.651 84 E HA 0.235 4.595 4.350 0.017 0.000 0.208 84 E C -0.106 176.380 176.600 -0.190 0.000 0.997 84 E CA -0.427 55.889 56.400 -0.139 0.000 1.020 84 E CB 1.565 31.213 29.700 -0.086 0.000 1.052 84 E HN 0.791 nan 8.360 nan 0.000 0.465 85 G N -0.524 108.133 108.800 -0.238 0.000 2.466 85 G HA2 0.194 4.164 3.960 0.017 0.000 0.291 85 G HA3 0.194 4.164 3.960 0.017 0.000 0.291 85 G C -0.604 174.149 174.900 -0.245 0.000 1.460 85 G CA -0.883 44.013 45.100 -0.340 0.000 0.791 85 G HN 0.117 nan 8.290 nan 0.000 0.505 86 F N 0.671 120.601 119.950 -0.033 0.000 2.797 86 F HA 0.346 4.882 4.527 0.015 0.000 0.302 86 F C 1.997 177.789 175.800 -0.014 0.000 1.130 86 F CA 0.520 58.503 58.000 -0.029 0.000 1.387 86 F CB 0.858 39.822 39.000 -0.060 0.000 1.107 86 F HN 0.997 nan 8.300 nan 0.000 0.577 87 G N 1.081 109.950 108.800 0.114 0.000 2.142 87 G HA2 -0.203 3.767 3.960 0.017 0.000 0.225 87 G HA3 -0.203 3.767 3.960 0.017 0.000 0.225 87 G C -0.533 174.406 174.900 0.065 0.000 1.015 87 G CA -0.151 44.987 45.100 0.064 0.000 0.716 87 G HN 0.148 nan 8.290 nan 0.000 0.508 88 V N 0.681 120.643 119.914 0.081 0.000 2.462 88 V HA 0.410 4.540 4.120 0.017 0.000 0.288 88 V C 1.109 177.180 176.094 -0.038 0.000 1.020 88 V CA 0.064 62.387 62.300 0.039 0.000 0.857 88 V CB 1.474 33.386 31.823 0.149 0.000 1.013 88 V HN 0.562 nan 8.190 nan 0.000 0.431 89 E N 5.841 125.997 120.200 -0.074 0.000 2.153 89 E HA -0.248 4.112 4.350 0.017 0.000 0.194 89 E C 1.813 178.361 176.600 -0.087 0.000 0.988 89 E CA 1.859 58.220 56.400 -0.065 0.000 0.811 89 E CB -0.175 29.494 29.700 -0.052 0.000 0.746 89 E HN 0.751 nan 8.360 nan 0.000 0.466 90 R N -0.150 120.223 120.500 -0.213 0.000 2.235 90 R HA 0.020 4.370 4.340 0.017 0.000 0.213 90 R C 1.378 177.667 176.300 -0.019 0.000 1.059 90 R CA 1.205 57.191 56.100 -0.190 0.000 0.997 90 R CB -0.535 29.579 30.300 -0.310 0.000 0.884 90 R HN 0.297 nan 8.270 nan 0.000 0.462 91 F N 0.701 120.721 119.950 0.117 0.000 2.746 91 F HA 0.180 4.716 4.527 0.014 0.000 0.297 91 F C 0.926 176.737 175.800 0.018 0.000 1.113 91 F CA -0.414 57.653 58.000 0.111 0.000 1.367 91 F CB 0.489 39.397 39.000 -0.153 0.000 1.111 91 F HN -0.042 nan 8.300 nan 0.000 0.590 92 D N -0.826 119.634 120.400 0.100 0.000 2.367 92 D HA -0.018 4.632 4.640 0.017 0.000 0.207 92 D C 1.955 178.264 176.300 0.014 0.000 1.034 92 D CA 0.954 54.944 54.000 -0.016 0.000 0.861 92 D CB -0.004 40.767 40.800 -0.048 0.000 0.943 92 D HN 0.175 nan 8.370 nan 0.000 0.515 93 T N -2.899 111.693 114.554 0.064 0.000 3.085 93 T HA 0.190 4.550 4.350 0.017 0.000 0.264 93 T C 1.015 175.770 174.700 0.091 0.000 1.019 93 T CA -0.229 61.904 62.100 0.054 0.000 0.910 93 T CB 0.212 69.101 68.868 0.034 0.000 1.059 93 T HN -0.077 nan 8.240 nan 0.000 0.542 94 E N 1.196 121.477 120.200 0.135 0.000 2.465 94 E HA 0.304 4.664 4.350 0.017 0.000 0.195 94 E C 1.068 177.705 176.600 0.061 0.000 1.028 94 E CA -0.151 56.347 56.400 0.162 0.000 0.899 94 E CB 0.156 29.987 29.700 0.218 0.000 1.032 94 E HN 0.672 nan 8.360 nan 0.000 0.468 95 G N 2.496 111.317 108.800 0.035 0.000 2.295 95 G HA2 -0.335 3.635 3.960 0.017 0.000 0.287 95 G HA3 -0.335 3.635 3.960 0.017 0.000 0.287 95 G C 0.671 175.557 174.900 -0.023 0.000 1.055 95 G CA 0.416 45.512 45.100 -0.005 0.000 0.922 95 G HN 0.282 nan 8.290 nan 0.000 0.503 96 R N -1.147 119.338 120.500 -0.024 0.000 2.373 96 R HA 0.375 4.725 4.340 0.017 0.000 0.221 96 R C 0.687 176.932 176.300 -0.091 0.000 0.893 96 R CA 0.266 56.334 56.100 -0.053 0.000 1.049 96 R CB 0.739 30.973 30.300 -0.111 0.000 1.119 96 R HN 0.488 nan 8.270 nan 0.000 0.535 97 I N 1.316 121.812 120.570 -0.123 0.000 2.439 97 I HA 0.257 4.437 4.170 0.017 0.000 0.285 97 I C -0.894 175.130 176.117 -0.156 0.000 1.021 97 I CA -0.566 60.614 61.300 -0.200 0.000 1.091 97 I CB 2.057 39.777 38.000 -0.466 0.000 1.242 97 I HN -0.142 nan 8.210 nan 0.000 0.439 98 Q N 6.643 126.377 119.800 -0.110 0.000 2.310 98 Q HA 0.617 4.967 4.340 0.017 0.000 0.270 98 Q C -1.069 174.860 176.000 -0.118 0.000 1.025 98 Q CA -0.564 55.176 55.803 -0.105 0.000 0.772 98 Q CB 3.247 31.950 28.738 -0.059 0.000 1.253 98 Q HN 0.584 nan 8.270 nan 0.000 0.450 99 I N 2.204 122.650 120.570 -0.207 0.000 2.428 99 I HA 0.461 4.641 4.170 0.017 0.000 0.279 99 I C -0.397 175.570 176.117 -0.250 0.000 1.040 99 I CA -0.551 60.550 61.300 -0.333 0.000 1.171 99 I CB 1.406 39.069 38.000 -0.562 0.000 1.312 99 I HN 0.508 nan 8.210 nan 0.000 0.470 100 A N 4.144 126.872 122.820 -0.153 0.000 2.274 100 A HA 0.392 4.722 4.320 0.017 0.000 0.309 100 A C -0.470 176.910 177.584 -0.340 0.000 1.226 100 A CA -0.455 51.403 52.037 -0.300 0.000 0.853 100 A CB 0.575 19.420 19.000 -0.259 0.000 1.146 100 A HN 0.607 nan 8.150 nan 0.000 0.518 101 D N 2.759 122.886 120.400 -0.456 0.000 2.393 101 D HA 0.455 5.105 4.640 0.017 0.000 0.232 101 D C -0.608 175.381 176.300 -0.518 0.000 1.192 101 D CA 0.324 54.118 54.000 -0.343 0.000 0.882 101 D CB -0.199 40.461 40.800 -0.232 0.000 1.038 101 D HN 0.301 nan 8.370 nan 0.000 0.499 102 F N 1.144 120.940 119.950 -0.257 0.000 2.452 102 F HA 0.229 4.766 4.527 0.016 0.000 0.353 102 F C 1.893 177.477 175.800 -0.360 0.000 1.089 102 F CA -0.904 56.866 58.000 -0.384 0.000 1.080 102 F CB 0.720 39.271 39.000 -0.748 0.000 1.399 102 F HN 0.154 nan 8.300 nan 0.000 0.492 103 D N 0.324 120.675 120.400 -0.080 0.000 2.096 103 D HA -0.143 4.508 4.640 0.017 0.000 0.200 103 D C 1.465 177.724 176.300 -0.068 0.000 0.980 103 D CA 1.685 55.654 54.000 -0.050 0.000 0.860 103 D CB -0.355 40.452 40.800 0.011 0.000 1.005 103 D HN 0.444 nan 8.370 nan 0.000 0.449 104 D N -0.662 119.703 120.400 -0.057 0.000 2.351 104 D HA 0.002 4.653 4.640 0.017 0.000 0.216 104 D C 0.299 176.674 176.300 0.124 0.000 0.968 104 D CA 0.550 54.631 54.000 0.135 0.000 0.899 104 D CB -0.048 41.003 40.800 0.419 0.000 0.907 104 D HN 0.332 nan 8.370 nan 0.000 0.514 105 F N -2.791 117.187 119.950 0.047 0.000 2.799 105 F HA 0.363 4.900 4.527 0.017 0.000 0.316 105 F C -1.751 174.130 175.800 0.134 0.000 1.155 105 F CA -1.462 56.519 58.000 -0.031 0.000 0.916 105 F CB 0.756 39.626 39.000 -0.217 0.000 1.294 105 F HN -0.389 nan 8.300 nan 0.000 0.447 106 L N 2.747 124.219 121.223 0.414 0.000 2.312 106 L HA 0.536 4.886 4.340 0.017 0.000 0.281 106 L C -0.908 176.377 176.870 0.691 0.000 1.070 106 L CA -1.046 54.046 54.840 0.419 0.000 0.805 106 L CB 1.576 43.831 42.059 0.327 0.000 1.174 106 L HN 0.643 nan 8.230 nan 0.000 0.434 107 L N 4.292 125.897 121.223 0.636 0.000 2.295 107 L HA 0.392 4.742 4.340 0.017 0.000 0.281 107 L C -0.930 176.208 176.870 0.447 0.000 1.018 107 L CA -0.114 55.129 54.840 0.671 0.000 0.841 107 L CB 0.469 43.023 42.059 0.824 0.000 1.218 107 L HN 0.207 nan 8.230 nan 0.000 0.424 108 Y N 3.566 124.081 120.300 0.359 0.000 2.359 108 Y HA 0.343 4.903 4.550 0.017 0.000 0.334 108 Y C 0.593 176.629 175.900 0.227 0.000 1.058 108 Y CA -0.295 57.982 58.100 0.294 0.000 1.244 108 Y CB 0.543 39.241 38.460 0.397 0.000 1.187 108 Y HN 0.625 nan 8.280 nan 0.000 0.510 109 N N 4.520 123.357 118.700 0.230 0.000 2.564 109 N HA 0.358 5.108 4.740 0.017 0.000 0.248 109 N C -1.824 173.692 175.510 0.011 0.000 0.986 109 N CA -0.306 52.818 53.050 0.124 0.000 0.921 109 N CB 0.242 38.788 38.487 0.097 0.000 1.136 109 N HN 0.394 nan 8.380 nan 0.000 0.509 110 I N 2.885 123.415 120.570 -0.067 0.000 2.498 110 I HA 0.233 4.413 4.170 0.017 0.000 0.290 110 I C -0.957 174.982 176.117 -0.296 0.000 1.032 110 I CA -0.835 60.277 61.300 -0.314 0.000 1.073 110 I CB 1.202 38.731 38.000 -0.786 0.000 1.251 110 I HN 0.451 nan 8.210 nan 0.000 0.426 111 Y N 6.851 126.869 120.300 -0.469 0.000 2.804 111 Y HA 0.464 5.025 4.550 0.018 0.000 0.330 111 Y C -0.649 174.879 175.900 -0.620 0.000 1.092 111 Y CA -1.697 56.152 58.100 -0.419 0.000 1.315 111 Y CB 0.041 38.296 38.460 -0.342 0.000 1.188 111 Y HN 0.295 nan 8.280 nan 0.000 0.512 112 F N 6.752 126.351 119.950 -0.585 0.000 2.563 112 F HA 0.235 4.771 4.527 0.016 0.000 0.363 112 F C -1.625 173.581 175.800 -0.990 0.000 1.123 112 F CA -1.567 55.891 58.000 -0.903 0.000 1.307 112 F CB 0.095 38.708 39.000 -0.645 0.000 1.115 112 F HN 0.436 nan 8.300 nan 0.000 0.592 113 P HA -0.041 nan 4.420 nan 0.000 0.269 113 P C -0.602 176.429 177.300 -0.449 0.000 1.209 113 P CA -0.266 62.448 63.100 -0.642 0.000 0.776 113 P CB 0.483 31.969 31.700 -0.357 0.000 0.876 114 N N 1.432 119.912 118.700 -0.367 0.000 2.488 114 N HA 0.134 4.885 4.740 0.017 0.000 0.274 114 N C 0.907 176.303 175.510 -0.191 0.000 1.111 114 N CA 0.079 52.972 53.050 -0.262 0.000 0.974 114 N CB 0.616 38.967 38.487 -0.227 0.000 1.089 114 N HN 0.483 nan 8.380 nan 0.000 0.465 115 G N 2.623 111.324 108.800 -0.166 0.000 3.393 115 G HA2 0.036 4.006 3.960 0.017 0.000 0.255 115 G HA3 0.036 4.006 3.960 0.017 0.000 0.255 115 G C 1.138 175.991 174.900 -0.078 0.000 1.097 115 G CA -0.121 44.913 45.100 -0.110 0.000 0.780 115 G HN 0.560 nan 8.290 nan 0.000 0.540 116 K N -0.237 120.106 120.400 -0.096 0.000 2.186 116 K HA 0.205 4.535 4.320 0.017 0.000 0.202 116 K C 2.254 178.825 176.600 -0.049 0.000 1.052 116 K CA 0.339 56.582 56.287 -0.073 0.000 0.965 116 K CB -0.068 32.367 32.500 -0.107 0.000 0.746 116 K HN 0.236 nan 8.250 nan 0.000 0.457 117 M N 0.755 120.321 119.600 -0.056 0.000 2.296 117 M HA -0.103 4.387 4.480 0.017 0.000 0.265 117 M C 0.170 176.449 176.300 -0.035 0.000 1.064 117 M CA 0.925 56.198 55.300 -0.044 0.000 1.109 117 M CB 0.142 32.710 32.600 -0.054 0.000 1.396 117 M HN 0.072 nan 8.290 nan 0.000 0.430 118 S N -2.790 112.890 115.700 -0.032 0.000 2.645 118 S HA 0.155 4.635 4.470 0.017 0.000 0.268 118 S C -0.085 174.508 174.600 -0.012 0.000 1.110 118 S CA -0.949 57.239 58.200 -0.021 0.000 0.823 118 S CB 1.215 64.398 63.200 -0.028 0.000 1.091 118 S HN 0.073 nan 8.310 nan 0.000 0.466 119 E N 1.026 121.224 120.200 -0.003 0.000 2.204 119 E HA -0.099 4.261 4.350 0.017 0.000 0.194 119 E C 1.737 178.346 176.600 0.016 0.000 0.989 119 E CA 1.900 58.304 56.400 0.007 0.000 0.824 119 E CB -0.049 29.657 29.700 0.010 0.000 0.756 119 E HN 0.599 nan 8.360 nan 0.000 0.477 120 E N 0.330 120.537 120.200 0.011 0.000 2.047 120 E HA -0.171 4.189 4.350 0.017 0.000 0.191 120 E C 1.910 178.542 176.600 0.053 0.000 0.987 120 E CA 0.733 57.148 56.400 0.026 0.000 0.799 120 E CB -0.417 29.283 29.700 0.000 0.000 0.752 120 E HN 0.133 nan 8.360 nan 0.000 0.449 121 R N 0.881 121.388 120.500 0.012 0.000 2.120 121 R HA 0.016 4.366 4.340 0.017 0.000 0.234 121 R C 2.384 178.712 176.300 0.046 0.000 1.123 121 R CA 0.455 56.565 56.100 0.017 0.000 0.975 121 R CB -1.071 29.198 30.300 -0.051 0.000 0.866 121 R HN 0.282 nan 8.270 nan 0.000 0.446 122 L N 1.237 122.467 121.223 0.011 0.000 2.005 122 L HA -0.147 4.203 4.340 0.017 0.000 0.207 122 L C 2.217 179.085 176.870 -0.003 0.000 1.072 122 L CA 1.794 56.625 54.840 -0.014 0.000 0.744 122 L CB -0.556 41.498 42.059 -0.008 0.000 0.895 122 L HN 0.149 nan 8.230 nan 0.000 0.433 123 K N -1.047 119.375 120.400 0.037 0.000 2.063 123 K HA -0.302 4.029 4.320 0.017 0.000 0.208 123 K C 2.216 178.864 176.600 0.080 0.000 1.048 123 K CA 2.017 58.335 56.287 0.051 0.000 0.928 123 K CB -0.506 32.035 32.500 0.069 0.000 0.713 123 K HN 0.303 nan 8.250 nan 0.000 0.442 124 Y N 1.791 122.104 120.300 0.022 0.000 2.081 124 Y HA -0.321 4.237 4.550 0.014 0.000 0.280 124 Y C 2.343 178.247 175.900 0.007 0.000 1.163 124 Y CA 2.438 60.599 58.100 0.102 0.000 1.135 124 Y CB -0.226 38.276 38.460 0.070 0.000 0.970 124 Y HN 0.048 nan 8.280 nan 0.000 0.498 125 K N -0.418 119.928 120.400 -0.089 0.000 2.032 125 K HA -0.176 4.155 4.320 0.017 0.000 0.209 125 K C 1.864 178.103 176.600 -0.602 0.000 1.048 125 K CA 1.670 57.704 56.287 -0.421 0.000 0.927 125 K CB -0.279 31.970 32.500 -0.419 0.000 0.712 125 K HN 0.307 nan 8.250 nan 0.000 0.441 126 L N 1.408 122.417 121.223 -0.356 0.000 2.141 126 L HA -0.091 4.259 4.340 0.017 0.000 0.209 126 L C 2.083 178.811 176.870 -0.236 0.000 1.094 126 L CA 1.683 56.366 54.840 -0.262 0.000 0.763 126 L CB -0.964 41.051 42.059 -0.073 0.000 0.908 126 L HN 0.323 nan 8.230 nan 0.000 0.437 127 E N -1.166 118.916 120.200 -0.197 0.000 2.158 127 E HA -0.193 4.167 4.350 0.017 0.000 0.191 127 E C 2.078 178.319 176.600 -0.598 0.000 0.982 127 E CA 0.519 56.827 56.400 -0.154 0.000 0.823 127 E CB -0.074 29.713 29.700 0.144 0.000 0.766 127 E HN 0.288 nan 8.360 nan 0.000 0.468 128 F N 0.846 120.098 119.950 -1.163 0.000 2.095 128 F HA -0.298 4.239 4.527 0.017 0.000 0.298 128 F C 1.963 177.333 175.800 -0.716 0.000 1.104 128 F CA 1.647 58.759 58.000 -1.480 0.000 1.232 128 F CB -0.254 38.061 39.000 -1.141 0.000 0.987 128 F HN 0.064 nan 8.300 nan 0.000 0.475 129 Y N 0.241 120.244 120.300 -0.495 0.000 2.114 129 Y HA -0.347 4.213 4.550 0.017 0.000 0.282 129 Y C 2.450 177.981 175.900 -0.616 0.000 1.165 129 Y CA 0.825 58.378 58.100 -0.912 0.000 1.148 129 Y CB -0.360 37.063 38.460 -1.729 0.000 0.972 129 Y HN 0.093 nan 8.280 nan 0.000 0.504 130 D N -0.123 120.111 120.400 -0.276 0.000 2.097 130 D HA -0.169 4.481 4.640 0.017 0.000 0.195 130 D C 2.193 178.375 176.300 -0.197 0.000 0.989 130 D CA 1.336 55.281 54.000 -0.091 0.000 0.827 130 D CB -0.485 40.285 40.800 -0.050 0.000 0.966 130 D HN 0.348 nan 8.370 nan 0.000 0.456 131 A N 0.538 123.140 122.820 -0.364 0.000 1.902 131 A HA -0.157 4.173 4.320 0.017 0.000 0.217 131 A C 2.099 179.164 177.584 -0.863 0.000 1.181 131 A CA 1.042 52.808 52.037 -0.451 0.000 0.623 131 A CB -0.999 17.807 19.000 -0.324 0.000 0.818 131 A HN 0.259 nan 8.150 nan 0.000 0.443 132 F N 0.463 119.695 119.950 -1.197 0.000 2.091 132 F HA -0.212 4.325 4.527 0.016 0.000 0.299 132 F C 1.795 177.232 175.800 -0.604 0.000 1.103 132 F CA 1.983 59.269 58.000 -1.191 0.000 1.228 132 F CB -0.533 38.165 39.000 -0.503 0.000 0.984 132 F HN 0.195 nan 8.300 nan 0.000 0.477 133 L N 1.063 121.922 121.223 -0.607 0.000 2.046 133 L HA -0.176 4.174 4.340 0.017 0.000 0.208 133 L C 2.328 178.946 176.870 -0.421 0.000 1.077 133 L CA 1.918 56.441 54.840 -0.529 0.000 0.747 133 L CB -1.094 40.963 42.059 -0.003 0.000 0.896 133 L HN 0.266 nan 8.230 nan 0.000 0.432 134 E N -0.705 119.309 120.200 -0.311 0.000 2.070 134 E HA -0.290 4.070 4.350 0.017 0.000 0.197 134 E C 1.865 178.323 176.600 -0.236 0.000 1.004 134 E CA 1.549 57.821 56.400 -0.213 0.000 0.805 134 E CB -0.359 29.244 29.700 -0.161 0.000 0.744 134 E HN 0.625 nan 8.360 nan 0.000 0.451 135 D N 0.616 120.796 120.400 -0.366 0.000 2.087 135 D HA -0.148 4.502 4.640 0.017 0.000 0.192 135 D C 2.105 178.321 176.300 -0.139 0.000 0.993 135 D CA 1.080 54.957 54.000 -0.206 0.000 0.828 135 D CB -0.017 40.670 40.800 -0.188 0.000 0.968 135 D HN 0.026 nan 8.370 nan 0.000 0.448 136 V N 1.266 120.924 119.914 -0.428 0.000 2.515 136 V HA -0.182 3.948 4.120 0.017 0.000 0.250 136 V C 1.969 178.007 176.094 -0.094 0.000 1.058 136 V CA 1.605 63.667 62.300 -0.396 0.000 1.064 136 V CB -0.433 30.791 31.823 -0.999 0.000 0.675 136 V HN 0.176 nan 8.190 nan 0.000 0.461 137 N N 0.339 118.981 118.700 -0.096 0.000 2.084 137 N HA -0.163 4.587 4.740 0.017 0.000 0.190 137 N C 1.974 177.505 175.510 0.036 0.000 1.030 137 N CA 1.683 54.761 53.050 0.046 0.000 0.849 137 N CB -0.599 37.900 38.487 0.020 0.000 1.012 137 N HN 0.444 nan 8.380 nan 0.000 0.423 138 R N 1.211 121.714 120.500 0.005 0.000 2.112 138 R HA -0.171 4.179 4.340 0.017 0.000 0.242 138 R C 1.533 177.866 176.300 0.055 0.000 1.137 138 R CA 1.520 57.634 56.100 0.024 0.000 0.944 138 R CB -0.017 30.292 30.300 0.015 0.000 0.857 138 R HN 0.247 nan 8.270 nan 0.000 0.435 139 E N 0.267 120.520 120.200 0.089 0.000 2.051 139 E HA -0.218 4.142 4.350 0.017 0.000 0.192 139 E C 1.987 178.656 176.600 0.116 0.000 0.991 139 E CA 1.735 58.210 56.400 0.124 0.000 0.799 139 E CB -0.288 29.542 29.700 0.217 0.000 0.748 139 E HN 0.439 nan 8.360 nan 0.000 0.449 140 R N 1.349 121.926 120.500 0.128 0.000 2.193 140 R HA -0.021 4.329 4.340 0.017 0.000 0.213 140 R C 1.388 177.726 176.300 0.062 0.000 1.055 140 R CA 1.257 57.422 56.100 0.109 0.000 0.995 140 R CB -0.431 29.950 30.300 0.134 0.000 0.893 140 R HN -0.053 nan 8.270 nan 0.000 0.459 141 D N 0.661 121.092 120.400 0.052 0.000 2.178 141 D HA -0.084 4.566 4.640 0.017 0.000 0.201 141 D C 1.336 177.655 176.300 0.032 0.000 0.980 141 D CA 1.623 55.641 54.000 0.030 0.000 0.842 141 D CB -0.095 40.719 40.800 0.023 0.000 0.948 141 D HN 0.329 nan 8.370 nan 0.000 0.472 142 S N -0.838 114.888 115.700 0.042 0.000 2.447 142 S HA 0.092 4.572 4.470 0.017 0.000 0.233 142 S C 1.770 176.394 174.600 0.040 0.000 1.006 142 S CA 0.962 59.185 58.200 0.039 0.000 0.957 142 S CB 0.254 63.482 63.200 0.046 0.000 0.773 142 S HN 0.477 nan 8.310 nan 0.000 0.507 143 G N 1.003 109.832 108.800 0.047 0.000 2.154 143 G HA2 -0.162 3.808 3.960 0.017 0.000 0.186 143 G HA3 -0.162 3.808 3.960 0.017 0.000 0.186 143 G C -0.205 174.732 174.900 0.061 0.000 1.000 143 G CA -0.761 44.368 45.100 0.049 0.000 0.664 143 G HN 0.228 nan 8.290 nan 0.000 0.513 144 R N 0.886 121.429 120.500 0.073 0.000 2.340 144 R HA 0.372 4.722 4.340 0.017 0.000 0.300 144 R C 0.025 176.376 176.300 0.084 0.000 1.069 144 R CA -0.817 55.334 56.100 0.085 0.000 0.984 144 R CB 0.274 30.644 30.300 0.117 0.000 1.003 144 R HN 0.224 nan 8.270 nan 0.000 0.459 145 N N 1.504 120.223 118.700 0.032 0.000 2.520 145 N HA 0.173 4.923 4.740 0.017 0.000 0.273 145 N C -0.302 175.180 175.510 -0.047 0.000 1.155 145 N CA -0.194 52.806 53.050 -0.083 0.000 0.967 145 N CB 1.343 39.607 38.487 -0.371 0.000 1.092 145 N HN 0.342 nan 8.380 nan 0.000 0.457 146 V N -0.043 119.903 119.914 0.055 0.000 2.656 146 V HA 0.662 4.792 4.120 0.017 0.000 0.307 146 V C -0.287 175.989 176.094 0.304 0.000 1.051 146 V CA -0.895 61.563 62.300 0.263 0.000 0.893 146 V CB 1.613 33.640 31.823 0.340 0.000 0.999 146 V HN 0.415 nan 8.190 nan 0.000 0.426 147 I N 4.914 125.714 120.570 0.384 0.000 2.406 147 I HA 0.580 4.760 4.170 0.017 0.000 0.290 147 I C -1.128 175.338 176.117 0.580 0.000 0.999 147 I CA -0.532 61.032 61.300 0.440 0.000 1.124 147 I CB 2.001 40.148 38.000 0.244 0.000 1.289 147 I HN 0.535 nan 8.210 nan 0.000 0.441 148 I N 6.586 127.535 120.570 0.632 0.000 2.436 148 I HA 0.431 4.611 4.170 0.017 0.000 0.289 148 I C -0.175 176.295 176.117 0.589 0.000 1.010 148 I CA -0.294 61.391 61.300 0.641 0.000 1.098 148 I CB 1.630 40.046 38.000 0.693 0.000 1.266 148 I HN 0.649 nan 8.210 nan 0.000 0.434 149 C N 3.144 122.661 119.300 0.361 0.000 2.994 149 C HA 1.075 5.545 4.460 0.017 0.000 0.304 149 C C 0.206 175.287 174.990 0.153 0.000 1.273 149 C CA -0.072 58.967 59.018 0.034 0.000 1.537 149 C CB 1.047 28.311 27.740 -0.794 0.000 2.001 149 C HN 1.299 nan 8.230 nan 0.000 0.471 150 G N 1.111 110.022 108.800 0.185 0.000 2.320 150 G HA2 0.329 4.300 3.960 0.017 0.000 0.274 150 G HA3 0.329 4.300 3.960 0.017 0.000 0.274 150 G C -2.081 173.036 174.900 0.361 0.000 1.324 150 G CA -0.045 45.152 45.100 0.163 0.000 0.957 150 G HN 0.978 nan 8.290 nan 0.000 0.481 151 D N -0.022 120.543 120.400 0.276 0.000 2.380 151 D HA 0.562 5.212 4.640 0.017 0.000 0.230 151 D C 0.572 177.132 176.300 0.433 0.000 1.154 151 D CA -0.676 53.531 54.000 0.346 0.000 0.859 151 D CB 0.475 41.383 40.800 0.180 0.000 1.045 151 D HN 0.139 nan 8.370 nan 0.000 0.495 152 F N 2.335 122.511 119.950 0.377 0.000 2.710 152 F HA 0.090 4.626 4.527 0.015 0.000 0.298 152 F C 1.634 177.518 175.800 0.140 0.000 1.137 152 F CA -0.075 58.020 58.000 0.158 0.000 1.444 152 F CB -0.199 38.801 39.000 0.001 0.000 1.111 152 F HN 0.433 nan 8.300 nan 0.000 0.580 153 N N 0.641 119.529 118.700 0.313 0.000 2.714 153 N HA -0.186 4.564 4.740 0.017 0.000 0.250 153 N C -0.672 174.937 175.510 0.165 0.000 1.117 153 N CA 1.360 54.470 53.050 0.100 0.000 0.719 153 N CB -1.291 37.148 38.487 -0.080 0.000 1.081 153 N HN 0.180 nan 8.380 nan 0.000 0.557 154 T N -0.473 114.306 114.554 0.377 0.000 2.993 154 T HA 0.600 4.960 4.350 0.017 0.000 0.312 154 T C -0.375 174.684 174.700 0.598 0.000 1.115 154 T CA -0.234 62.138 62.100 0.453 0.000 1.027 154 T CB 2.059 71.191 68.868 0.441 0.000 1.116 154 T HN 0.275 nan 8.240 nan 0.000 0.464 155 A N 1.702 124.926 122.820 0.673 0.000 2.362 155 A HA 0.376 4.707 4.320 0.017 0.000 0.276 155 A C 0.953 178.969 177.584 0.720 0.000 1.153 155 A CA -0.273 52.144 52.037 0.633 0.000 0.813 155 A CB -0.121 19.105 19.000 0.377 0.000 1.081 155 A HN 1.144 nan 8.150 nan 0.000 0.507 156 H N 2.607 121.993 119.070 0.526 0.000 2.276 156 H HA 0.037 4.602 4.556 0.016 0.000 0.301 156 H C 0.687 176.240 175.328 0.376 0.000 1.073 156 H CA 1.277 57.555 56.048 0.383 0.000 1.311 156 H CB 0.191 30.148 29.762 0.326 0.000 1.379 156 H HN 0.720 nan 8.280 nan 0.000 0.494 157 R N -0.255 120.404 120.500 0.265 0.000 2.939 157 R HA 0.160 4.510 4.340 0.017 0.000 0.254 157 R C 1.229 177.724 176.300 0.325 0.000 1.123 157 R CA -0.599 55.596 56.100 0.159 0.000 1.020 157 R CB 1.027 31.264 30.300 -0.105 0.000 1.206 157 R HN 0.277 nan 8.270 nan 0.000 0.491 158 E N 0.648 121.021 120.200 0.288 0.000 2.160 158 E HA -0.209 4.151 4.350 0.017 0.000 0.195 158 E C 1.662 178.259 176.600 -0.005 0.000 0.991 158 E CA 1.138 57.635 56.400 0.160 0.000 0.810 158 E CB -0.024 29.763 29.700 0.145 0.000 0.742 158 E HN 0.470 nan 8.360 nan 0.000 0.466 159 I N 1.437 122.036 120.570 0.048 0.000 2.567 159 I HA -0.209 3.971 4.170 0.017 0.000 0.257 159 I C 0.908 177.087 176.117 0.104 0.000 1.184 159 I CA 1.127 62.461 61.300 0.057 0.000 1.451 159 I CB 0.119 38.153 38.000 0.057 0.000 1.089 159 I HN -0.055 nan 8.210 nan 0.000 0.441 160 D N 1.466 121.921 120.400 0.091 0.000 2.340 160 D HA 0.151 4.801 4.640 0.017 0.000 0.220 160 D C 0.392 176.723 176.300 0.051 0.000 1.039 160 D CA 0.465 54.554 54.000 0.149 0.000 0.866 160 D CB 0.233 41.166 40.800 0.221 0.000 0.913 160 D HN 0.405 nan 8.370 nan 0.000 0.523 161 L N -4.938 116.168 121.223 -0.196 0.000 2.568 161 L HA 0.710 5.060 4.340 0.017 0.000 0.257 161 L C 0.457 176.986 176.870 -0.569 0.000 1.024 161 L CA -1.027 53.397 54.840 -0.694 0.000 0.854 161 L CB 1.566 42.836 42.059 -1.315 0.000 1.460 161 L HN -0.344 nan 8.230 nan 0.000 0.409 162 A N 0.509 122.861 122.820 -0.780 0.000 1.968 162 A HA 0.193 4.523 4.320 0.017 0.000 0.217 162 A C 1.071 178.473 177.584 -0.302 0.000 1.169 162 A CA 0.733 52.550 52.037 -0.368 0.000 0.638 162 A CB -0.198 18.604 19.000 -0.330 0.000 0.812 162 A HN 0.663 nan 8.150 nan 0.000 0.446 163 R N -0.550 119.675 120.500 -0.459 0.000 2.629 163 R HA 0.197 4.547 4.340 0.017 0.000 0.277 163 R C -2.442 173.625 176.300 -0.388 0.000 1.637 163 R CA -1.500 54.413 56.100 -0.313 0.000 1.663 163 R CB 0.785 30.968 30.300 -0.197 0.000 1.228 163 R HN 0.287 nan 8.270 nan 0.000 0.632 164 P HA -0.159 nan 4.420 nan 0.000 0.215 164 P C 0.822 178.154 177.300 0.053 0.000 1.157 164 P CA 1.151 64.061 63.100 -0.317 0.000 0.868 164 P CB 0.474 32.103 31.700 -0.119 0.000 0.788 165 K N 0.460 120.878 120.400 0.030 0.000 2.032 165 K HA -0.150 4.180 4.320 0.017 0.000 0.209 165 K C 1.932 178.571 176.600 0.064 0.000 1.048 165 K CA 1.490 57.815 56.287 0.063 0.000 0.927 165 K CB -0.890 31.630 32.500 0.034 0.000 0.712 165 K HN 0.293 nan 8.250 nan 0.000 0.441 166 E N 0.045 120.262 120.200 0.029 0.000 2.478 166 E HA -0.078 4.282 4.350 0.017 0.000 0.198 166 E C 0.322 176.977 176.600 0.093 0.000 1.046 166 E CA 0.611 57.041 56.400 0.050 0.000 0.870 166 E CB -0.167 29.554 29.700 0.035 0.000 0.818 166 E HN 0.286 nan 8.360 nan 0.000 0.527 167 N N 0.818 119.585 118.700 0.112 0.000 2.200 167 N HA 0.016 4.766 4.740 0.017 0.000 0.224 167 N C 1.192 176.886 175.510 0.307 0.000 1.179 167 N CA 0.510 53.690 53.050 0.217 0.000 0.877 167 N CB 0.772 39.347 38.487 0.148 0.000 1.072 167 N HN 0.171 nan 8.380 nan 0.000 0.519 168 S N 0.423 116.266 115.700 0.238 0.000 2.400 168 S HA -0.111 4.369 4.470 0.017 0.000 0.232 168 S C 1.113 175.783 174.600 0.117 0.000 1.025 168 S CA 0.912 59.219 58.200 0.179 0.000 0.993 168 S CB -0.127 63.139 63.200 0.111 0.000 0.808 168 S HN 0.307 nan 8.310 nan 0.000 0.478 169 N N 0.517 119.291 118.700 0.123 0.000 2.467 169 N HA 0.281 5.031 4.740 0.017 0.000 0.278 169 N C -1.325 174.256 175.510 0.118 0.000 1.306 169 N CA -0.112 52.996 53.050 0.097 0.000 0.905 169 N CB 0.903 39.433 38.487 0.071 0.000 1.236 169 N HN 0.160 nan 8.380 nan 0.000 0.509 170 V N 0.896 120.916 119.914 0.177 0.000 2.487 170 V HA 0.218 4.348 4.120 0.017 0.000 0.298 170 V C 0.416 176.630 176.094 0.201 0.000 1.028 170 V CA -0.792 61.621 62.300 0.188 0.000 0.860 170 V CB 1.491 33.474 31.823 0.265 0.000 0.991 170 V HN 0.169 nan 8.190 nan 0.000 0.427 171 S N 3.422 119.187 115.700 0.107 0.000 2.544 171 S HA 0.424 4.904 4.470 0.017 0.000 0.290 171 S C 1.202 175.848 174.600 0.077 0.000 1.276 171 S CA 1.189 59.434 58.200 0.075 0.000 1.075 171 S CB 0.007 63.205 63.200 -0.003 0.000 0.849 171 S HN 1.660 nan 8.310 nan 0.000 0.494 172 G N 3.798 112.702 108.800 0.174 0.000 2.481 172 G HA2 -0.176 3.794 3.960 0.017 0.000 0.200 172 G HA3 -0.176 3.794 3.960 0.017 0.000 0.200 172 G C 0.180 175.501 174.900 0.702 0.000 1.012 172 G CA 0.133 45.413 45.100 0.300 0.000 0.676 172 G HN 0.791 nan 8.290 nan 0.000 0.488 173 F N 2.065 122.242 119.950 0.378 0.000 2.856 173 F HA 0.566 5.101 4.527 0.014 0.000 0.333 173 F C 0.524 176.426 175.800 0.170 0.000 1.200 173 F CA -0.911 57.249 58.000 0.268 0.000 1.128 173 F CB 0.232 39.333 39.000 0.168 0.000 1.172 173 F HN 0.061 nan 8.300 nan 0.000 0.511 174 L N 2.626 123.906 121.223 0.095 0.000 2.456 174 L HA 0.149 4.499 4.340 0.017 0.000 0.272 174 L C -1.084 175.747 176.870 -0.066 0.000 1.189 174 L CA -1.261 53.587 54.840 0.013 0.000 0.846 174 L CB 0.329 42.426 42.059 0.063 0.000 1.111 174 L HN -0.063 nan 8.230 nan 0.000 0.475 175 P HA -0.202 nan 4.420 nan 0.000 0.216 175 P C 1.680 178.979 177.300 -0.002 0.000 1.150 175 P CA 0.854 63.905 63.100 -0.081 0.000 0.843 175 P CB 0.231 31.901 31.700 -0.050 0.000 0.787 176 V N -0.041 119.896 119.914 0.038 0.000 2.407 176 V HA -0.263 3.867 4.120 0.017 0.000 0.248 176 V C 2.031 178.220 176.094 0.158 0.000 1.055 176 V CA 2.026 64.379 62.300 0.088 0.000 1.049 176 V CB -0.795 31.076 31.823 0.080 0.000 0.662 176 V HN 0.112 nan 8.190 nan 0.000 0.455 177 E N -0.393 119.904 120.200 0.162 0.000 2.046 177 E HA -0.176 4.184 4.350 0.017 0.000 0.190 177 E C 2.397 179.157 176.600 0.267 0.000 0.982 177 E CA 1.206 57.772 56.400 0.275 0.000 0.800 177 E CB -0.194 29.660 29.700 0.257 0.000 0.756 177 E HN 0.555 nan 8.360 nan 0.000 0.449 178 R N 0.696 121.291 120.500 0.157 0.000 2.096 178 R HA -0.092 4.258 4.340 0.017 0.000 0.235 178 R C 2.323 178.713 176.300 0.150 0.000 1.127 178 R CA 1.141 57.338 56.100 0.162 0.000 0.968 178 R CB -0.311 29.981 30.300 -0.013 0.000 0.861 178 R HN 0.103 nan 8.270 nan 0.000 0.440 179 A N 0.294 123.176 122.820 0.103 0.000 1.969 179 A HA -0.180 4.150 4.320 0.017 0.000 0.218 179 A C 1.846 179.460 177.584 0.050 0.000 1.169 179 A CA 0.915 52.994 52.037 0.070 0.000 0.635 179 A CB -0.684 18.353 19.000 0.062 0.000 0.810 179 A HN 0.597 nan 8.150 nan 0.000 0.445 180 W N 0.692 121.976 121.300 -0.026 0.000 2.355 180 W HA -0.151 4.519 4.660 0.017 0.000 0.309 180 W C 1.685 178.105 176.519 -0.165 0.000 1.206 180 W CA 1.929 59.214 57.345 -0.100 0.000 1.284 180 W CB -0.217 29.165 29.460 -0.130 0.000 1.145 180 W HN 0.286 nan 8.180 nan 0.000 0.502 181 I N 0.650 121.072 120.570 -0.245 0.000 2.286 181 I HA -0.314 3.867 4.170 0.017 0.000 0.248 181 I C 2.110 177.927 176.117 -0.501 0.000 1.115 181 I CA 1.647 62.633 61.300 -0.523 0.000 1.392 181 I CB -0.691 37.039 38.000 -0.449 0.000 1.065 181 I HN -0.078 nan 8.210 nan 0.000 0.418 182 D N 1.063 121.335 120.400 -0.214 0.000 2.106 182 D HA -0.247 4.403 4.640 0.017 0.000 0.191 182 D C 2.092 178.261 176.300 -0.218 0.000 0.997 182 D CA 1.435 55.379 54.000 -0.093 0.000 0.834 182 D CB -0.228 40.582 40.800 0.016 0.000 0.956 182 D HN 0.275 nan 8.370 nan 0.000 0.448 183 K N -0.456 119.767 120.400 -0.294 0.000 2.057 183 K HA -0.160 4.170 4.320 0.017 0.000 0.207 183 K C 2.172 178.554 176.600 -0.362 0.000 1.049 183 K CA 0.664 56.776 56.287 -0.292 0.000 0.931 183 K CB -0.286 32.046 32.500 -0.279 0.000 0.714 183 K HN -0.001 nan 8.250 nan 0.000 0.440 184 F N 2.098 121.502 119.950 -0.911 0.000 2.065 184 F HA -0.216 4.321 4.527 0.017 0.000 0.298 184 F C 1.730 177.303 175.800 -0.380 0.000 1.112 184 F CA 1.500 58.960 58.000 -0.901 0.000 1.212 184 F CB -0.577 37.392 39.000 -1.720 0.000 0.975 184 F HN -0.001 nan 8.300 nan 0.000 0.476 185 I N 0.158 120.395 120.570 -0.555 0.000 2.286 185 I HA -0.256 3.924 4.170 0.017 0.000 0.248 185 I C 2.263 178.257 176.117 -0.204 0.000 1.115 185 I CA 1.751 62.824 61.300 -0.379 0.000 1.392 185 I CB -0.533 37.321 38.000 -0.243 0.000 1.065 185 I HN 0.142 nan 8.210 nan 0.000 0.418 186 E N 1.219 121.319 120.200 -0.167 0.000 2.338 186 E HA -0.152 4.208 4.350 0.017 0.000 0.197 186 E C 1.459 177.997 176.600 -0.103 0.000 1.007 186 E CA 0.989 57.320 56.400 -0.115 0.000 0.849 186 E CB -0.253 29.390 29.700 -0.094 0.000 0.774 186 E HN 0.411 nan 8.360 nan 0.000 0.506 187 N N -0.228 118.427 118.700 -0.075 0.000 2.449 187 N HA 0.031 4.781 4.740 0.017 0.000 0.191 187 N C 0.114 175.485 175.510 -0.232 0.000 1.161 187 N CA 0.690 53.719 53.050 -0.034 0.000 0.863 187 N CB 0.460 39.044 38.487 0.162 0.000 0.980 187 N HN 0.261 nan 8.380 nan 0.000 0.458 188 G N 0.894 109.517 108.800 -0.295 0.000 2.270 188 G HA2 -0.234 3.736 3.960 0.017 0.000 0.224 188 G HA3 -0.234 3.736 3.960 0.017 0.000 0.224 188 G C -0.877 173.589 174.900 -0.724 0.000 1.079 188 G CA -0.418 44.421 45.100 -0.435 0.000 0.807 188 G HN 0.313 nan 8.290 nan 0.000 0.492 189 Y N -1.564 118.596 120.300 -0.233 0.000 2.485 189 Y HA 0.654 5.215 4.550 0.017 0.000 0.345 189 Y C 0.382 176.194 175.900 -0.146 0.000 0.998 189 Y CA -1.307 56.653 58.100 -0.233 0.000 1.059 189 Y CB 2.387 40.484 38.460 -0.606 0.000 1.234 189 Y HN 0.165 nan 8.280 nan 0.000 0.461 190 V N 1.613 121.623 119.914 0.160 0.000 2.448 190 V HA 0.183 4.313 4.120 0.017 0.000 0.295 190 V C -0.621 175.466 176.094 -0.013 0.000 1.025 190 V CA -1.001 61.338 62.300 0.065 0.000 0.859 190 V CB 1.603 33.431 31.823 0.008 0.000 0.988 190 V HN 0.705 nan 8.190 nan 0.000 0.431 191 D N 3.707 123.974 120.400 -0.221 0.000 2.348 191 D HA 0.028 4.678 4.640 0.017 0.000 0.259 191 D C 1.522 177.707 176.300 -0.191 0.000 1.296 191 D CA 0.575 54.224 54.000 -0.585 0.000 0.931 191 D CB 1.457 42.066 40.800 -0.320 0.000 1.067 191 D HN 0.786 nan 8.370 nan 0.000 0.503 192 T N 1.526 116.027 114.554 -0.088 0.000 2.904 192 T HA -0.178 4.182 4.350 0.017 0.000 0.267 192 T C 1.912 176.718 174.700 0.176 0.000 1.059 192 T CA 0.305 62.450 62.100 0.075 0.000 1.137 192 T CB -0.546 68.450 68.868 0.213 0.000 0.879 192 T HN 0.357 nan 8.240 nan 0.000 0.467 193 F N 2.856 122.855 119.950 0.081 0.000 2.154 193 F HA -0.021 4.516 4.527 0.017 0.000 0.301 193 F C 2.271 178.123 175.800 0.087 0.000 1.087 193 F CA 1.092 59.173 58.000 0.136 0.000 1.274 193 F CB -0.163 38.873 39.000 0.060 0.000 1.009 193 F HN -0.033 nan 8.300 nan 0.000 0.485 194 R N -0.103 120.382 120.500 -0.024 0.000 2.276 194 R HA 0.006 4.356 4.340 0.017 0.000 0.203 194 R C 2.042 178.201 176.300 -0.235 0.000 1.017 194 R CA 0.729 56.747 56.100 -0.136 0.000 1.010 194 R CB -0.833 29.470 30.300 0.005 0.000 0.900 194 R HN 0.430 nan 8.270 nan 0.000 0.469 195 M N -0.785 118.611 119.600 -0.340 0.000 2.213 195 M HA -0.090 4.400 4.480 0.017 0.000 0.263 195 M C 0.720 176.522 176.300 -0.830 0.000 1.062 195 M CA 1.809 56.711 55.300 -0.664 0.000 1.105 195 M CB -0.028 31.963 32.600 -1.014 0.000 1.385 195 M HN 0.005 nan 8.290 nan 0.000 0.417 196 F N -2.119 117.721 119.950 -0.182 0.000 2.778 196 F HA 0.273 4.810 4.527 0.017 0.000 0.314 196 F C 0.663 176.298 175.800 -0.275 0.000 1.073 196 F CA -0.468 57.420 58.000 -0.186 0.000 1.218 196 F CB 0.318 39.238 39.000 -0.132 0.000 1.037 196 F HN -0.014 nan 8.300 nan 0.000 0.594 197 N N 0.330 118.827 118.700 -0.337 0.000 2.504 197 N HA 0.120 4.870 4.740 0.017 0.000 0.280 197 N C -0.096 175.178 175.510 -0.393 0.000 1.052 197 N CA 0.168 52.942 53.050 -0.460 0.000 0.887 197 N CB 1.590 39.554 38.487 -0.871 0.000 1.323 197 N HN -0.002 nan 8.380 nan 0.000 0.509 198 S N 0.907 116.494 115.700 -0.187 0.000 2.572 198 S HA 0.214 4.694 4.470 0.017 0.000 0.228 198 S C 0.003 174.573 174.600 -0.051 0.000 0.963 198 S CA -0.504 57.633 58.200 -0.105 0.000 0.939 198 S CB 0.216 63.368 63.200 -0.079 0.000 0.804 198 S HN 0.381 nan 8.310 nan 0.000 0.480 199 D N 4.473 124.846 120.400 -0.046 0.000 2.341 199 D HA 0.333 4.983 4.640 0.017 0.000 0.245 199 D C -2.064 174.244 176.300 0.014 0.000 1.106 199 D CA -1.278 52.718 54.000 -0.007 0.000 0.905 199 D CB 0.955 41.755 40.800 0.000 0.000 1.202 199 D HN 0.215 nan 8.370 nan 0.000 0.426 200 P HA 0.128 nan 4.420 nan 0.000 0.275 200 P C 0.600 177.818 177.300 -0.136 0.000 1.266 200 P CA -0.181 62.899 63.100 -0.033 0.000 0.793 200 P CB 0.498 32.194 31.700 -0.007 0.000 1.074 201 G N -1.047 107.565 108.800 -0.313 0.000 2.153 201 G HA2 -0.184 3.786 3.960 0.017 0.000 0.252 201 G HA3 -0.184 3.786 3.960 0.017 0.000 0.252 201 G C 0.007 174.323 174.900 -0.973 0.000 0.994 201 G CA -0.124 44.596 45.100 -0.634 0.000 0.698 201 G HN 0.579 nan 8.290 nan 0.000 0.521 202 Q N -0.090 119.204 119.800 -0.844 0.000 2.431 202 Q HA 0.582 4.933 4.340 0.017 0.000 0.249 202 Q C -0.369 175.341 176.000 -0.484 0.000 1.025 202 Q CA -0.106 55.440 55.803 -0.427 0.000 0.835 202 Q CB 0.707 29.478 28.738 0.055 0.000 1.207 202 Q HN 0.636 nan 8.270 nan 0.000 0.490 203 Y N -0.762 119.476 120.300 -0.104 0.000 2.633 203 Y HA 0.423 4.984 4.550 0.019 0.000 0.339 203 Y C 1.320 176.932 175.900 -0.480 0.000 1.045 203 Y CA -0.950 56.960 58.100 -0.317 0.000 1.098 203 Y CB 2.001 40.196 38.460 -0.441 0.000 1.296 203 Y HN 0.468 nan 8.280 nan 0.000 0.494 204 T N -4.313 109.965 114.554 -0.460 0.000 3.080 204 T HA 0.116 4.476 4.350 0.017 0.000 0.280 204 T C -0.908 173.486 174.700 -0.511 0.000 0.926 204 T CA -0.197 61.677 62.100 -0.376 0.000 0.883 204 T CB 0.114 68.913 68.868 -0.115 0.000 1.194 204 T HN 0.600 nan 8.240 nan 0.000 0.541 205 W N 1.012 121.678 121.300 -1.057 0.000 2.998 205 W HA 0.656 5.327 4.660 0.018 0.000 0.335 205 W C -2.427 173.535 176.519 -0.928 0.000 1.110 205 W CA -1.262 55.525 57.345 -0.930 0.000 1.230 205 W CB 1.329 30.223 29.460 -0.943 0.000 1.405 205 W HN 0.087 nan 8.180 nan 0.000 0.493 206 W N 4.640 125.160 121.300 -1.301 0.000 2.998 206 W HA 0.337 5.008 4.660 0.018 0.000 0.335 206 W C -0.026 175.421 176.519 -1.787 0.000 1.110 206 W CA -1.228 55.384 57.345 -1.221 0.000 1.230 206 W CB 1.883 31.028 29.460 -0.526 0.000 1.405 206 W HN 0.326 nan 8.180 nan 0.000 0.493 207 S N 1.495 116.376 115.700 -1.365 0.000 2.558 207 S HA -0.048 4.432 4.470 0.017 0.000 0.288 207 S C 0.875 175.333 174.600 -0.237 0.000 1.318 207 S CA 0.279 58.102 58.200 -0.629 0.000 1.056 207 S CB 0.340 63.457 63.200 -0.138 0.000 0.853 207 S HN 0.441 nan 8.310 nan 0.000 0.505 208 Y N 2.874 123.109 120.300 -0.108 0.000 2.497 208 Y HA 0.002 4.562 4.550 0.017 0.000 0.292 208 Y C 1.675 177.554 175.900 -0.035 0.000 1.137 208 Y CA 0.338 58.406 58.100 -0.053 0.000 1.285 208 Y CB 0.250 38.711 38.460 0.002 0.000 0.991 208 Y HN 0.468 nan 8.280 nan 0.000 0.556 209 R N 0.024 120.608 120.500 0.141 0.000 2.532 209 R HA 0.121 4.471 4.340 0.017 0.000 0.272 209 R C 0.701 177.034 176.300 0.055 0.000 1.032 209 R CA 0.564 56.719 56.100 0.091 0.000 1.089 209 R CB 0.827 31.183 30.300 0.093 0.000 1.098 209 R HN 0.218 nan 8.270 nan 0.000 0.526 210 T N -0.328 114.251 114.554 0.043 0.000 3.996 210 T HA -0.245 4.115 4.350 0.017 0.000 0.348 210 T C 0.155 174.868 174.700 0.021 0.000 0.757 210 T CA 1.015 63.134 62.100 0.032 0.000 1.898 210 T CB -1.486 67.406 68.868 0.040 0.000 1.861 210 T HN 0.980 nan 8.240 nan 0.000 0.821 211 R N -1.992 118.515 120.500 0.011 0.000 3.516 211 R HA -0.262 4.088 4.340 0.017 0.000 0.271 211 R C 1.756 178.048 176.300 -0.014 0.000 1.098 211 R CA 0.689 56.783 56.100 -0.010 0.000 0.732 211 R CB -1.996 28.297 30.300 -0.011 0.000 1.152 211 R HN 0.933 nan 8.270 nan 0.000 0.455 212 A N 0.480 123.300 122.820 -0.001 0.000 1.933 212 A HA -0.182 4.148 4.320 0.017 0.000 0.218 212 A C 2.011 179.597 177.584 0.004 0.000 1.175 212 A CA 1.650 53.704 52.037 0.029 0.000 0.628 212 A CB -0.320 18.689 19.000 0.015 0.000 0.814 212 A HN 0.474 nan 8.150 nan 0.000 0.444 213 R N -0.564 119.835 120.500 -0.169 0.000 2.115 213 R HA -0.111 4.240 4.340 0.017 0.000 0.226 213 R C 1.846 177.891 176.300 -0.426 0.000 1.100 213 R CA 1.528 57.245 56.100 -0.638 0.000 0.980 213 R CB -0.110 29.754 30.300 -0.727 0.000 0.875 213 R HN 0.547 nan 8.270 nan 0.000 0.445 214 E N -0.164 119.911 120.200 -0.208 0.000 2.152 214 E HA -0.091 4.270 4.350 0.017 0.000 0.192 214 E C 1.435 177.995 176.600 -0.066 0.000 0.983 214 E CA 0.995 57.317 56.400 -0.131 0.000 0.818 214 E CB 0.142 29.792 29.700 -0.083 0.000 0.758 214 E HN 0.235 nan 8.360 nan 0.000 0.467 215 R N 0.692 121.177 120.500 -0.025 0.000 2.320 215 R HA 0.117 4.467 4.340 0.017 0.000 0.211 215 R C 0.187 176.541 176.300 0.090 0.000 0.931 215 R CA 0.075 56.191 56.100 0.027 0.000 1.071 215 R CB -0.259 30.061 30.300 0.034 0.000 1.025 215 R HN 0.053 nan 8.270 nan 0.000 0.495 216 N N 0.803 119.567 118.700 0.106 0.000 2.708 216 N HA -0.157 4.593 4.740 0.017 0.000 0.251 216 N C -1.123 174.644 175.510 0.428 0.000 1.017 216 N CA 0.431 53.689 53.050 0.346 0.000 0.742 216 N CB -0.735 37.951 38.487 0.332 0.000 0.943 216 N HN -0.010 nan 8.380 nan 0.000 0.539 217 V N 0.322 120.421 119.914 0.308 0.000 2.267 217 V HA 0.652 4.782 4.120 0.017 0.000 0.254 217 V C 1.346 177.486 176.094 0.077 0.000 1.144 217 V CA 0.284 62.656 62.300 0.119 0.000 0.992 217 V CB 0.595 32.465 31.823 0.079 0.000 1.199 217 V HN 0.452 nan 8.190 nan 0.000 0.493 218 G N 2.658 111.235 108.800 -0.371 0.000 2.798 218 G HA2 0.728 4.698 3.960 0.017 0.000 0.286 218 G HA3 0.728 4.698 3.960 0.017 0.000 0.286 218 G C -2.223 172.103 174.900 -0.957 0.000 1.389 218 G CA -0.674 44.007 45.100 -0.698 0.000 0.894 218 G HN 0.386 nan 8.290 nan 0.000 0.488 219 W N -0.732 120.152 121.300 -0.694 0.000 2.936 219 W HA 0.647 5.313 4.660 0.010 0.000 0.338 219 W C 0.101 176.510 176.519 -0.183 0.000 1.121 219 W CA -1.065 56.065 57.345 -0.358 0.000 1.209 219 W CB 1.879 31.288 29.460 -0.086 0.000 1.420 219 W HN 0.437 nan 8.180 nan 0.000 0.516 220 R N 2.891 123.497 120.500 0.177 0.000 2.296 220 R HA 0.360 4.710 4.340 0.017 0.000 0.327 220 R C 0.218 176.520 176.300 0.004 0.000 1.137 220 R CA 0.002 56.090 56.100 -0.019 0.000 1.020 220 R CB -0.011 30.216 30.300 -0.122 0.000 1.110 220 R HN 0.755 nan 8.270 nan 0.000 0.499 221 L N 1.954 123.218 121.223 0.068 0.000 2.556 221 L HA 0.227 4.578 4.340 0.017 0.000 0.226 221 L C -0.043 177.050 176.870 0.372 0.000 1.089 221 L CA 0.280 55.290 54.840 0.282 0.000 0.864 221 L CB 0.290 42.487 42.059 0.230 0.000 1.067 221 L HN 0.503 nan 8.230 nan 0.000 0.477 222 D N -0.470 119.980 120.400 0.084 0.000 2.278 222 D HA 0.474 5.124 4.640 0.017 0.000 0.245 222 D C -1.276 174.973 176.300 -0.086 0.000 1.052 222 D CA -0.137 53.977 54.000 0.190 0.000 0.834 222 D CB 2.069 42.961 40.800 0.153 0.000 1.194 222 D HN -0.160 nan 8.370 nan 0.000 0.481 223 Y N 0.129 120.530 120.300 0.168 0.000 2.581 223 Y HA 0.429 4.988 4.550 0.016 0.000 0.345 223 Y C -0.688 175.249 175.900 0.062 0.000 1.036 223 Y CA -1.089 57.030 58.100 0.031 0.000 1.042 223 Y CB 1.637 39.987 38.460 -0.183 0.000 1.289 223 Y HN 0.239 nan 8.280 nan 0.000 0.471 224 F N 2.327 122.419 119.950 0.236 0.000 2.402 224 F HA 0.540 5.078 4.527 0.018 0.000 0.355 224 F C -0.960 174.923 175.800 0.137 0.000 1.123 224 F CA -0.626 57.538 58.000 0.273 0.000 1.021 224 F CB 0.660 39.773 39.000 0.188 0.000 1.160 224 F HN 0.237 nan 8.300 nan 0.000 0.451 225 F N 3.099 123.343 119.950 0.490 0.000 2.470 225 F HA 0.732 5.269 4.527 0.016 0.000 0.329 225 F C -0.001 176.053 175.800 0.424 0.000 1.072 225 F CA -1.001 57.221 58.000 0.370 0.000 0.989 225 F CB 1.746 40.950 39.000 0.340 0.000 1.193 225 F HN 0.187 nan 8.300 nan 0.000 0.481 226 V N -0.266 119.972 119.914 0.541 0.000 3.102 226 V HA 0.590 4.720 4.120 0.017 0.000 0.312 226 V C -0.877 175.495 176.094 0.462 0.000 1.135 226 V CA -1.238 61.367 62.300 0.507 0.000 1.022 226 V CB 1.834 33.941 31.823 0.474 0.000 1.056 226 V HN 0.781 nan 8.190 nan 0.000 0.436 227 N N 1.023 119.964 118.700 0.403 0.000 2.525 227 N HA 0.135 4.885 4.740 0.017 0.000 0.271 227 N C 0.655 176.212 175.510 0.078 0.000 1.194 227 N CA -0.285 52.829 53.050 0.106 0.000 0.964 227 N CB 1.139 39.647 38.487 0.034 0.000 1.126 227 N HN 0.807 nan 8.380 nan 0.000 0.452 228 E N 1.736 121.890 120.200 -0.076 0.000 2.113 228 E HA -0.276 4.084 4.350 0.017 0.000 0.210 228 E C 1.085 177.699 176.600 0.023 0.000 1.040 228 E CA 2.071 58.445 56.400 -0.044 0.000 0.847 228 E CB -0.160 29.474 29.700 -0.108 0.000 0.755 228 E HN 0.710 nan 8.360 nan 0.000 0.459 229 E N -0.579 119.648 120.200 0.044 0.000 2.265 229 E HA -0.122 4.238 4.350 0.017 0.000 0.196 229 E C 1.550 178.267 176.600 0.194 0.000 0.996 229 E CA 0.545 56.999 56.400 0.091 0.000 0.832 229 E CB -0.201 29.545 29.700 0.078 0.000 0.756 229 E HN 0.180 nan 8.360 nan 0.000 0.491 230 F N 1.299 121.280 119.950 0.051 0.000 2.746 230 F HA 0.152 4.689 4.527 0.016 0.000 0.297 230 F C 1.729 177.571 175.800 0.070 0.000 1.113 230 F CA 0.249 58.298 58.000 0.082 0.000 1.367 230 F CB 0.218 39.291 39.000 0.122 0.000 1.111 230 F HN -0.134 nan 8.300 nan 0.000 0.590 231 K N -0.368 120.056 120.400 0.041 0.000 2.209 231 K HA -0.056 4.274 4.320 0.017 0.000 0.204 231 K C 2.149 178.691 176.600 -0.097 0.000 1.048 231 K CA 1.513 57.779 56.287 -0.035 0.000 0.940 231 K CB -1.103 31.391 32.500 -0.009 0.000 0.729 231 K HN 0.241 nan 8.250 nan 0.000 0.451 232 G N 1.937 110.683 108.800 -0.089 0.000 2.450 232 G HA2 -0.223 3.747 3.960 0.017 0.000 0.220 232 G HA3 -0.223 3.747 3.960 0.017 0.000 0.220 232 G C 1.296 176.118 174.900 -0.131 0.000 1.130 232 G CA 0.475 45.528 45.100 -0.079 0.000 0.760 232 G HN 0.208 nan 8.290 nan 0.000 0.557 233 K N 0.196 120.415 120.400 -0.302 0.000 2.432 233 K HA 0.105 4.435 4.320 0.017 0.000 0.196 233 K C 0.785 177.205 176.600 -0.300 0.000 1.038 233 K CA -0.108 55.943 56.287 -0.392 0.000 0.986 233 K CB -0.253 31.757 32.500 -0.817 0.000 0.782 233 K HN 0.229 nan 8.250 nan 0.000 0.485 234 V N 2.749 122.542 119.914 -0.202 0.000 2.439 234 V HA 0.027 4.157 4.120 0.017 0.000 0.271 234 V C 1.065 177.227 176.094 0.112 0.000 1.040 234 V CA 0.186 62.477 62.300 -0.014 0.000 1.002 234 V CB 1.049 32.943 31.823 0.119 0.000 1.000 234 V HN 0.005 nan 8.190 nan 0.000 0.477 235 K N 3.390 123.775 120.400 -0.025 0.000 2.276 235 K HA 0.320 4.651 4.320 0.017 0.000 0.198 235 K C 0.712 177.032 176.600 -0.466 0.000 1.052 235 K CA 0.819 57.029 56.287 -0.128 0.000 0.984 235 K CB 0.277 32.709 32.500 -0.112 0.000 0.836 235 K HN 0.500 nan 8.250 nan 0.000 0.490 236 R N -1.005 119.255 120.500 -0.400 0.000 2.707 236 R HA 0.424 4.774 4.340 0.017 0.000 0.272 236 R C -1.316 174.963 176.300 -0.035 0.000 1.011 236 R CA -0.502 55.285 56.100 -0.522 0.000 0.893 236 R CB 2.342 32.459 30.300 -0.306 0.000 1.233 236 R HN -0.064 nan 8.270 nan 0.000 0.464 237 S N 2.098 117.885 115.700 0.145 0.000 2.689 237 S HA 0.581 5.061 4.470 0.017 0.000 0.274 237 S C -1.895 173.107 174.600 0.670 0.000 1.176 237 S CA -0.735 57.736 58.200 0.451 0.000 1.014 237 S CB 0.492 63.978 63.200 0.477 0.000 1.071 237 S HN 0.571 nan 8.310 nan 0.000 0.478 238 W N 4.272 125.726 121.300 0.257 0.000 3.042 238 W HA 0.814 5.485 4.660 0.018 0.000 0.342 238 W C -2.151 174.471 176.519 0.171 0.000 1.240 238 W CA -1.215 56.308 57.345 0.297 0.000 1.166 238 W CB 0.601 30.146 29.460 0.140 0.000 1.469 238 W HN 0.440 nan 8.180 nan 0.000 0.579 239 I N 2.703 123.397 120.570 0.207 0.000 2.354 239 I HA 0.205 4.385 4.170 0.017 0.000 0.292 239 I C -0.493 175.688 176.117 0.106 0.000 0.989 239 I CA -1.141 60.138 61.300 -0.035 0.000 1.188 239 I CB 1.460 39.385 38.000 -0.127 0.000 1.342 239 I HN 0.277 nan 8.210 nan 0.000 0.457 240 L N 6.026 127.240 121.223 -0.015 0.000 2.423 240 L HA 0.173 4.524 4.340 0.017 0.000 0.249 240 L C 1.459 178.340 176.870 0.019 0.000 1.276 240 L CA 0.564 55.442 54.840 0.063 0.000 1.199 240 L CB -0.210 41.849 42.059 -0.000 0.000 1.407 240 L HN 0.587 nan 8.230 nan 0.000 0.410 241 S N -0.148 115.609 115.700 0.096 0.000 2.419 241 S HA -0.125 4.355 4.470 0.017 0.000 0.233 241 S C 1.159 175.768 174.600 0.016 0.000 1.016 241 S CA 1.210 59.484 58.200 0.124 0.000 0.974 241 S CB -0.011 63.273 63.200 0.139 0.000 0.786 241 S HN 0.611 nan 8.310 nan 0.000 0.492 242 D N 0.754 121.157 120.400 0.004 0.000 2.339 242 D HA 0.126 4.777 4.640 0.017 0.000 0.217 242 D C -0.035 176.240 176.300 -0.042 0.000 1.050 242 D CA 0.161 54.143 54.000 -0.030 0.000 0.856 242 D CB 0.176 40.980 40.800 0.006 0.000 0.922 242 D HN 0.154 nan 8.370 nan 0.000 0.518 243 V N 2.966 122.827 119.914 -0.088 0.000 2.455 243 V HA 0.089 4.219 4.120 0.017 0.000 0.273 243 V C 0.609 176.633 176.094 -0.117 0.000 1.045 243 V CA -0.098 62.093 62.300 -0.182 0.000 0.976 243 V CB 0.883 32.389 31.823 -0.527 0.000 0.993 243 V HN -0.015 nan 8.190 nan 0.000 0.475 244 M N 2.815 122.423 119.600 0.013 0.000 2.527 244 M HA 0.661 5.151 4.480 0.017 0.000 0.283 244 M C 1.284 177.756 176.300 0.286 0.000 1.188 244 M CA 0.026 55.400 55.300 0.123 0.000 0.941 244 M CB 0.729 33.373 32.600 0.073 0.000 1.498 244 M HN 0.802 nan 8.290 nan 0.000 0.510 245 G N -0.102 108.854 108.800 0.261 0.000 2.255 245 G HA2 -0.148 3.822 3.960 0.017 0.000 0.196 245 G HA3 -0.148 3.822 3.960 0.017 0.000 0.196 245 G C 0.121 175.127 174.900 0.177 0.000 0.998 245 G CA 0.289 45.516 45.100 0.212 0.000 0.656 245 G HN 0.893 nan 8.290 nan 0.000 0.490 246 S N -0.305 115.568 115.700 0.288 0.000 2.661 246 S HA 0.538 5.018 4.470 0.017 0.000 0.285 246 S C 0.859 175.606 174.600 0.245 0.000 1.138 246 S CA 0.705 59.041 58.200 0.227 0.000 0.855 246 S CB 1.542 64.762 63.200 0.033 0.000 1.136 246 S HN 0.352 nan 8.310 nan 0.000 0.484 247 D N 0.302 120.672 120.400 -0.049 0.000 2.269 247 D HA -0.036 4.614 4.640 0.017 0.000 0.208 247 D C 0.353 176.673 176.300 0.034 0.000 0.963 247 D CA 1.047 54.841 54.000 -0.345 0.000 0.864 247 D CB -0.543 39.764 40.800 -0.822 0.000 0.936 247 D HN 0.594 nan 8.370 nan 0.000 0.505 248 H N -0.115 119.113 119.070 0.263 0.000 2.482 248 H HA 0.363 4.929 4.556 0.016 0.000 0.344 248 H C 0.408 176.059 175.328 0.538 0.000 1.151 248 H CA -0.781 55.498 56.048 0.385 0.000 1.300 248 H CB 1.705 31.677 29.762 0.350 0.000 1.494 248 H HN 0.230 nan 8.280 nan 0.000 0.542 249 C N 1.812 121.420 119.300 0.513 0.000 2.349 249 C HA 0.575 5.045 4.460 0.017 0.000 0.361 249 C C -2.445 172.400 174.990 -0.240 0.000 1.189 249 C CA -2.326 56.792 59.018 0.167 0.000 2.155 249 C CB 1.493 29.374 27.740 0.235 0.000 2.336 249 C HN 0.495 nan 8.230 nan 0.000 0.540 250 P HA 0.519 nan 4.420 nan 0.000 0.274 250 P C -0.595 176.531 177.300 -0.290 0.000 1.246 250 P CA -0.278 62.387 63.100 -0.725 0.000 0.795 250 P CB 0.390 31.465 31.700 -1.042 0.000 1.006 251 I N -2.875 117.598 120.570 -0.162 0.000 2.785 251 I HA 0.914 5.094 4.170 0.017 0.000 0.302 251 I C -0.337 175.669 176.117 -0.184 0.000 1.069 251 I CA -1.028 60.170 61.300 -0.170 0.000 1.045 251 I CB 2.466 40.436 38.000 -0.050 0.000 1.236 251 I HN 0.325 nan 8.210 nan 0.000 0.429 252 G N 3.714 112.091 108.800 -0.705 0.000 2.519 252 G HA2 0.727 4.697 3.960 0.017 0.000 0.307 252 G HA3 0.727 4.697 3.960 0.017 0.000 0.307 252 G C -2.009 172.207 174.900 -1.140 0.000 1.266 252 G CA -0.743 43.576 45.100 -1.301 0.000 0.970 252 G HN 0.658 nan 8.290 nan 0.000 0.481 253 L N 0.080 120.735 121.223 -0.946 0.000 2.436 253 L HA 0.668 5.019 4.340 0.017 0.000 0.268 253 L C -0.673 176.144 176.870 -0.088 0.000 0.974 253 L CA -0.589 53.873 54.840 -0.631 0.000 0.826 253 L CB 2.411 43.595 42.059 -1.458 0.000 1.291 253 L HN 0.602 nan 8.230 nan 0.000 0.406 254 E N 4.604 124.892 120.200 0.147 0.000 2.199 254 E HA 0.639 4.999 4.350 0.017 0.000 0.265 254 E C -1.390 175.206 176.600 -0.007 0.000 0.882 254 E CA -0.707 55.753 56.400 0.100 0.000 0.759 254 E CB 1.624 31.382 29.700 0.097 0.000 1.148 254 E HN 0.595 nan 8.360 nan 0.000 0.412 255 I N 0.535 121.100 120.570 -0.008 0.000 2.892 255 I HA 0.515 4.696 4.170 0.017 0.000 0.306 255 I C -0.812 175.310 176.117 0.008 0.000 1.078 255 I CA -0.978 60.300 61.300 -0.036 0.000 1.032 255 I CB 2.015 39.994 38.000 -0.035 0.000 1.229 255 I HN 0.401 nan 8.210 nan 0.000 0.435 256 E N 4.760 124.950 120.200 -0.018 0.000 2.156 256 E HA 0.446 4.806 4.350 0.017 0.000 0.279 256 E C -1.312 175.342 176.600 0.089 0.000 0.965 256 E CA -0.852 55.564 56.400 0.026 0.000 0.789 256 E CB 1.645 31.344 29.700 -0.000 0.000 1.098 256 E HN 0.460 nan 8.360 nan 0.000 0.397 257 L N 3.821 125.118 121.223 0.124 0.000 2.439 257 L HA 0.212 4.562 4.340 0.017 0.000 0.269 257 L C 0.235 177.186 176.870 0.136 0.000 1.179 257 L CA -0.304 54.639 54.840 0.172 0.000 0.828 257 L CB 0.426 42.575 42.059 0.149 0.000 1.106 257 L HN 0.712 nan 8.230 nan 0.000 0.467 258 L N 2.407 123.726 121.223 0.160 0.000 2.456 258 L HA 0.074 4.424 4.340 0.017 0.000 0.272 258 L C 1.086 178.012 176.870 0.092 0.000 1.189 258 L CA -0.246 54.667 54.840 0.121 0.000 0.846 258 L CB 0.042 42.181 42.059 0.134 0.000 1.111 258 L HN 0.676 nan 8.230 nan 0.000 0.475 259 E N 0.000 120.242 120.200 0.071 0.000 2.725 259 E HA 0.000 4.360 4.350 0.017 0.000 0.291 259 E CA 0.000 56.434 56.400 0.056 0.000 0.976 259 E CB 0.000 29.726 29.700 0.044 0.000 0.812 259 E HN 0.000 nan 8.360 nan 0.000 0.440