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 3g3y_1_B 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 GLEIEL 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 52.064 52.037 0.044 0.000 0.836 2 A CB 0.000 19.021 19.000 0.035 0.000 0.831 3 V N 0.118 120.050 119.914 0.029 0.000 2.385 3 V HA 0.644 4.765 4.120 0.003 0.000 0.269 3 V C -0.211 175.909 176.094 0.044 0.000 1.043 3 V CA -0.132 62.181 62.300 0.023 0.000 0.906 3 V CB 0.531 32.353 31.823 -0.001 0.000 0.995 3 V HN 0.734 nan 8.190 nan 0.000 0.467 4 L N 4.649 125.909 121.223 0.061 0.000 2.305 4 L HA 0.570 4.912 4.340 0.003 0.000 0.284 4 L C 0.027 176.945 176.870 0.081 0.000 1.013 4 L CA -0.453 54.436 54.840 0.083 0.000 0.819 4 L CB 1.487 43.621 42.059 0.124 0.000 1.227 4 L HN 0.746 nan 8.230 nan 0.000 0.417 5 K N 5.608 126.071 120.400 0.106 0.000 2.234 5 K HA 0.581 4.903 4.320 0.003 0.000 0.277 5 K C -1.242 175.449 176.600 0.153 0.000 1.038 5 K CA -0.312 56.063 56.287 0.147 0.000 0.888 5 K CB 0.731 33.342 32.500 0.185 0.000 1.091 5 K HN 0.540 nan 8.250 nan 0.000 0.467 6 I N 5.593 126.227 120.570 0.106 0.000 2.433 6 I HA 0.373 4.545 4.170 0.003 0.000 0.292 6 I C -0.465 175.777 176.117 0.208 0.000 1.001 6 I CA -0.987 60.422 61.300 0.181 0.000 1.119 6 I CB 1.593 39.718 38.000 0.209 0.000 1.289 6 I HN 0.451 nan 8.210 nan 0.000 0.438 7 I N 4.073 124.845 120.570 0.336 0.000 2.433 7 I HA 0.347 4.518 4.170 0.003 0.000 0.292 7 I C -0.116 176.253 176.117 0.421 0.000 1.001 7 I CA -0.352 61.157 61.300 0.348 0.000 1.119 7 I CB 1.810 40.018 38.000 0.346 0.000 1.289 7 I HN 0.471 nan 8.210 nan 0.000 0.438 8 S N 6.013 121.937 115.700 0.373 0.000 2.473 8 S HA 0.668 5.140 4.470 0.003 0.000 0.307 8 S C -1.858 172.902 174.600 0.266 0.000 1.094 8 S CA -0.328 58.001 58.200 0.214 0.000 1.070 8 S CB 1.069 64.211 63.200 -0.096 0.000 1.019 8 S HN 0.500 nan 8.310 nan 0.000 0.480 9 W N 5.980 127.288 121.300 0.014 0.000 3.216 9 W HA 0.365 5.026 4.660 0.002 0.000 0.335 9 W C -1.200 175.250 176.519 -0.115 0.000 1.077 9 W CA -1.149 56.177 57.345 -0.032 0.000 1.252 9 W CB 0.840 30.288 29.460 -0.020 0.000 1.312 9 W HN 0.650 nan 8.180 nan 0.000 0.446 10 N N 4.098 122.776 118.700 -0.037 0.000 2.399 10 N HA 0.069 4.810 4.740 0.003 0.000 0.259 10 N C 0.798 175.983 175.510 -0.542 0.000 1.160 10 N CA 0.312 53.116 53.050 -0.410 0.000 0.946 10 N CB 1.200 39.207 38.487 -0.799 0.000 1.156 10 N HN 0.390 nan 8.380 nan 0.000 0.489 11 V N 1.246 120.728 119.914 -0.720 0.000 3.573 11 V HA 0.090 4.211 4.120 0.003 0.000 0.270 11 V C 0.831 176.649 176.094 -0.459 0.000 1.221 11 V CA 0.092 61.856 62.300 -0.893 0.000 1.163 11 V CB -1.381 29.872 31.823 -0.951 0.000 0.847 11 V HN 0.782 nan 8.190 nan 0.000 0.468 12 N N 1.524 120.042 118.700 -0.304 0.000 2.714 12 N HA -0.055 4.686 4.740 0.003 0.000 0.252 12 N C 0.342 175.769 175.510 -0.139 0.000 1.014 12 N CA 1.454 54.422 53.050 -0.137 0.000 0.735 12 N CB -1.364 37.147 38.487 0.040 0.000 0.924 12 N HN 1.920 nan 8.380 nan 0.000 0.540 13 G N -0.678 107.995 108.800 -0.213 0.000 3.421 13 G HA2 -0.103 3.858 3.960 0.003 0.000 0.686 13 G HA3 -0.103 3.858 3.960 0.003 0.000 0.686 13 G C 0.387 175.153 174.900 -0.224 0.000 1.056 13 G CA -0.138 44.858 45.100 -0.174 0.000 0.891 13 G HN 0.650 nan 8.290 nan 0.000 0.514 14 L N 2.707 123.791 121.223 -0.232 0.000 2.179 14 L HA 0.246 4.588 4.340 0.003 0.000 0.208 14 L C 2.705 179.463 176.870 -0.186 0.000 1.096 14 L CA 2.029 56.692 54.840 -0.295 0.000 0.779 14 L CB -0.347 41.557 42.059 -0.258 0.000 0.922 14 L HN 0.676 nan 8.230 nan 0.000 0.443 15 R N -0.481 119.960 120.500 -0.098 0.000 2.081 15 R HA -0.092 4.249 4.340 0.003 0.000 0.235 15 R C 2.262 178.567 176.300 0.009 0.000 1.131 15 R CA 1.222 57.322 56.100 -0.001 0.000 0.960 15 R CB -0.616 29.679 30.300 -0.008 0.000 0.856 15 R HN 0.512 nan 8.270 nan 0.000 0.436 16 A N 0.990 123.784 122.820 -0.043 0.000 1.883 16 A HA -0.168 4.153 4.320 0.003 0.000 0.217 16 A C 2.323 179.893 177.584 -0.022 0.000 1.186 16 A CA 2.092 54.109 52.037 -0.034 0.000 0.624 16 A CB -0.722 18.254 19.000 -0.041 0.000 0.822 16 A HN 0.282 nan 8.150 nan 0.000 0.444 17 V N -2.918 116.954 119.914 -0.069 0.000 2.871 17 V HA -0.105 4.016 4.120 0.003 0.000 0.256 17 V C 2.276 178.450 176.094 0.133 0.000 1.082 17 V CA 2.317 64.604 62.300 -0.023 0.000 1.105 17 V CB -1.267 30.425 31.823 -0.218 0.000 0.713 17 V HN 0.687 nan 8.190 nan 0.000 0.473 18 H N 1.296 120.365 119.070 -0.001 0.000 2.293 18 H HA -0.030 4.528 4.556 0.003 0.000 0.300 18 H C 2.417 177.817 175.328 0.120 0.000 1.082 18 H CA 2.244 58.361 56.048 0.115 0.000 1.308 18 H CB -0.289 29.502 29.762 0.049 0.000 1.375 18 H HN 0.181 nan 8.280 nan 0.000 0.495 19 R N 0.658 121.086 120.500 -0.120 0.000 2.133 19 R HA -0.115 4.227 4.340 0.003 0.000 0.247 19 R C 1.630 177.897 176.300 -0.055 0.000 1.151 19 R CA 1.556 57.569 56.100 -0.146 0.000 0.971 19 R CB -0.141 30.123 30.300 -0.060 0.000 0.866 19 R HN 0.454 nan 8.270 nan 0.000 0.447 20 K N -0.517 119.898 120.400 0.025 0.000 2.522 20 K HA 0.053 4.375 4.320 0.003 0.000 0.194 20 K C 0.548 177.224 176.600 0.127 0.000 1.026 20 K CA 0.553 56.883 56.287 0.072 0.000 1.119 20 K CB 0.452 33.008 32.500 0.094 0.000 0.856 20 K HN 0.368 nan 8.250 nan 0.000 0.513 21 G N 1.848 110.728 108.800 0.133 0.000 2.204 21 G HA2 -0.287 3.674 3.960 0.003 0.000 0.244 21 G HA3 -0.287 3.674 3.960 0.003 0.000 0.244 21 G C 0.309 175.404 174.900 0.325 0.000 1.062 21 G CA 0.068 45.281 45.100 0.189 0.000 0.798 21 G HN 0.461 nan 8.290 nan 0.000 0.496 22 F N 0.183 120.285 119.950 0.254 0.000 2.134 22 F HA 0.058 4.587 4.527 0.004 0.000 0.299 22 F C 2.325 178.394 175.800 0.448 0.000 1.097 22 F CA 2.033 60.251 58.000 0.363 0.000 1.264 22 F CB -0.160 38.982 39.000 0.237 0.000 1.001 22 F HN 0.226 nan 8.300 nan 0.000 0.479 23 L N 0.501 121.909 121.223 0.308 0.000 2.127 23 L HA -0.247 4.094 4.340 0.003 0.000 0.211 23 L C 2.647 179.579 176.870 0.103 0.000 1.089 23 L CA 1.741 56.684 54.840 0.173 0.000 0.757 23 L CB -0.664 41.583 42.059 0.314 0.000 0.899 23 L HN 0.233 nan 8.230 nan 0.000 0.434 24 K N -0.509 119.981 120.400 0.148 0.000 2.062 24 K HA -0.241 4.081 4.320 0.003 0.000 0.205 24 K C 2.110 178.777 176.600 0.111 0.000 1.051 24 K CA 1.455 57.809 56.287 0.111 0.000 0.941 24 K CB -0.280 32.296 32.500 0.127 0.000 0.719 24 K HN 0.288 nan 8.250 nan 0.000 0.440 25 W N 0.994 122.302 121.300 0.013 0.000 2.363 25 W HA -0.219 4.442 4.660 0.001 0.000 0.296 25 W C 1.620 178.147 176.519 0.012 0.000 1.212 25 W CA 1.456 58.808 57.345 0.013 0.000 1.260 25 W CB -0.467 29.022 29.460 0.048 0.000 1.131 25 W HN 0.107 nan 8.180 nan 0.000 0.530 26 F N 0.292 120.034 119.950 -0.347 0.000 2.069 26 F HA -0.333 4.195 4.527 0.003 0.000 0.298 26 F C 2.076 177.590 175.800 -0.478 0.000 1.113 26 F CA 1.505 59.137 58.000 -0.613 0.000 1.214 26 F CB -0.243 38.379 39.000 -0.630 0.000 0.978 26 F HN -0.149 nan 8.300 nan 0.000 0.474 27 M N 0.550 119.983 119.600 -0.278 0.000 2.296 27 M HA -0.164 4.318 4.480 0.003 0.000 0.265 27 M C 1.811 177.978 176.300 -0.222 0.000 1.064 27 M CA 1.266 56.399 55.300 -0.278 0.000 1.109 27 M CB -0.951 31.548 32.600 -0.168 0.000 1.396 27 M HN 0.185 nan 8.290 nan 0.000 0.430 28 E N -0.684 119.375 120.200 -0.235 0.000 2.072 28 E HA -0.215 4.137 4.350 0.003 0.000 0.191 28 E C 1.855 178.288 176.600 -0.278 0.000 0.985 28 E CA 1.046 57.317 56.400 -0.216 0.000 0.801 28 E CB 0.130 29.719 29.700 -0.185 0.000 0.750 28 E HN 0.342 nan 8.360 nan 0.000 0.452 29 E N 0.945 120.848 120.200 -0.496 0.000 2.112 29 E HA -0.055 4.297 4.350 0.003 0.000 0.190 29 E C -0.256 176.224 176.600 -0.201 0.000 0.979 29 E CA 0.532 56.666 56.400 -0.443 0.000 0.814 29 E CB 0.115 29.261 29.700 -0.924 0.000 0.762 29 E HN -0.014 nan 8.360 nan 0.000 0.460 30 K N 0.579 120.871 120.400 -0.180 0.000 3.689 30 K HA -0.159 4.162 4.320 0.003 0.000 0.276 30 K C -2.477 174.175 176.600 0.086 0.000 0.932 30 K CA 0.374 56.638 56.287 -0.039 0.000 0.758 30 K CB -1.085 31.381 32.500 -0.056 0.000 1.500 30 K HN 0.260 nan 8.250 nan 0.000 0.448 31 P HA 0.072 nan 4.420 nan 0.000 0.277 31 P C 0.250 177.758 177.300 0.348 0.000 1.240 31 P CA -0.398 62.860 63.100 0.262 0.000 0.798 31 P CB 0.668 32.553 31.700 0.307 0.000 0.979 32 D N 0.572 121.124 120.400 0.252 0.000 2.137 32 D HA 0.024 4.665 4.640 0.003 0.000 0.202 32 D C 0.649 177.140 176.300 0.319 0.000 0.970 32 D CA 1.498 55.625 54.000 0.212 0.000 0.837 32 D CB 0.271 41.141 40.800 0.116 0.000 0.981 32 D HN 0.336 nan 8.370 nan 0.000 0.475 33 I N 1.202 121.957 120.570 0.308 0.000 2.533 33 I HA 0.248 4.420 4.170 0.003 0.000 0.290 33 I C -0.761 175.578 176.117 0.370 0.000 1.056 33 I CA -0.548 60.956 61.300 0.340 0.000 1.057 33 I CB 3.120 41.236 38.000 0.193 0.000 1.240 33 I HN -0.186 nan 8.210 nan 0.000 0.423 34 L N 5.675 127.132 121.223 0.391 0.000 2.313 34 L HA 0.567 4.909 4.340 0.003 0.000 0.283 34 L C -1.182 175.875 176.870 0.311 0.000 1.013 34 L CA -0.392 54.640 54.840 0.320 0.000 0.816 34 L CB 1.535 43.674 42.059 0.134 0.000 1.236 34 L HN 0.714 nan 8.230 nan 0.000 0.419 35 C N 5.817 125.292 119.300 0.292 0.000 2.322 35 C HA 0.585 5.047 4.460 0.003 0.000 0.324 35 C C 0.045 175.134 174.990 0.166 0.000 1.284 35 C CA -0.701 58.446 59.018 0.216 0.000 1.606 35 C CB 0.796 28.663 27.740 0.212 0.000 2.251 35 C HN 0.589 nan 8.230 nan 0.000 0.502 36 L N 3.570 124.840 121.223 0.078 0.000 2.362 36 L HA 0.526 4.868 4.340 0.003 0.000 0.275 36 L C -0.635 176.162 176.870 -0.122 0.000 0.998 36 L CA -0.406 54.426 54.840 -0.014 0.000 0.820 36 L CB 1.673 43.711 42.059 -0.034 0.000 1.270 36 L HN 0.610 nan 8.230 nan 0.000 0.415 37 Q N 1.288 120.951 119.800 -0.229 0.000 2.301 37 Q HA 0.420 4.761 4.340 0.003 0.000 0.267 37 Q C -0.782 174.859 176.000 -0.599 0.000 1.035 37 Q CA -0.733 54.829 55.803 -0.403 0.000 0.856 37 Q CB 1.728 30.211 28.738 -0.425 0.000 1.337 37 Q HN 0.470 nan 8.270 nan 0.000 0.450 38 E N 1.403 121.131 120.200 -0.786 0.000 2.313 38 E HA -0.206 4.146 4.350 0.003 0.000 0.190 38 E C -0.085 176.285 176.600 -0.384 0.000 1.406 38 E CA -0.318 55.672 56.400 -0.682 0.000 0.668 38 E CB -0.323 28.920 29.700 -0.762 0.000 1.135 38 E HN 0.580 nan 8.360 nan 0.000 0.375 39 I N 1.211 121.621 120.570 -0.266 0.000 2.406 39 I HA -0.161 4.011 4.170 0.003 0.000 0.249 39 I C 2.138 178.165 176.117 -0.150 0.000 1.122 39 I CA 1.790 62.991 61.300 -0.165 0.000 1.431 39 I CB -0.913 37.068 38.000 -0.033 0.000 1.087 39 I HN 0.531 nan 8.210 nan 0.000 0.424 40 K N -0.620 119.699 120.400 -0.136 0.000 7.382 40 K HA -0.265 4.056 4.320 0.003 0.000 0.476 40 K C 0.958 177.516 176.600 -0.070 0.000 0.371 40 K CA 1.676 57.910 56.287 -0.089 0.000 1.942 40 K CB -1.798 30.654 32.500 -0.081 0.000 0.717 40 K HN 0.398 nan 8.250 nan 0.000 0.835 41 A N 1.269 124.032 122.820 -0.095 0.000 2.429 41 A HA 0.497 4.819 4.320 0.003 0.000 0.242 41 A C 0.321 177.835 177.584 -0.117 0.000 1.088 41 A CA 0.564 52.539 52.037 -0.104 0.000 0.784 41 A CB 0.272 19.193 19.000 -0.131 0.000 1.038 41 A HN 0.528 nan 8.150 nan 0.000 0.501 42 A N 2.741 125.494 122.820 -0.112 0.000 2.350 42 A HA 0.535 4.857 4.320 0.003 0.000 0.293 42 A C -1.325 176.145 177.584 -0.190 0.000 1.231 42 A CA -1.287 50.680 52.037 -0.117 0.000 0.883 42 A CB -0.313 18.639 19.000 -0.081 0.000 1.133 42 A HN 0.577 nan 8.150 nan 0.000 0.533 43 P HA -0.299 nan 4.420 nan 0.000 0.217 43 P C 1.501 178.609 177.300 -0.319 0.000 1.162 43 P CA 1.971 64.810 63.100 -0.436 0.000 0.901 43 P CB 0.126 31.640 31.700 -0.309 0.000 0.793 44 E N 0.141 120.232 120.200 -0.182 0.000 2.273 44 E HA -0.232 4.119 4.350 0.003 0.000 0.198 44 E C 0.984 177.504 176.600 -0.132 0.000 1.002 44 E CA 1.391 57.712 56.400 -0.131 0.000 0.828 44 E CB -0.959 28.695 29.700 -0.078 0.000 0.747 44 E HN 0.461 nan 8.360 nan 0.000 0.491 45 Q N 0.369 120.085 119.800 -0.140 0.000 2.165 45 Q HA 0.244 4.585 4.340 0.003 0.000 0.245 45 Q C -0.393 175.527 176.000 -0.134 0.000 0.841 45 Q CA -0.491 55.243 55.803 -0.115 0.000 1.078 45 Q CB 0.721 29.409 28.738 -0.083 0.000 1.169 45 Q HN 0.093 nan 8.270 nan 0.000 0.475 46 L N 1.711 122.817 121.223 -0.196 0.000 2.418 46 L HA 0.356 4.698 4.340 0.003 0.000 0.265 46 L C -1.962 174.816 176.870 -0.155 0.000 1.143 46 L CA -2.029 52.688 54.840 -0.204 0.000 0.809 46 L CB -0.056 41.807 42.059 -0.327 0.000 1.124 46 L HN -0.002 nan 8.230 nan 0.000 0.456 47 P HA 0.013 nan 4.420 nan 0.000 0.263 47 P C 0.673 177.919 177.300 -0.090 0.000 1.175 47 P CA 0.157 63.208 63.100 -0.082 0.000 0.761 47 P CB 0.401 32.050 31.700 -0.085 0.000 0.794 48 R N 3.457 123.915 120.500 -0.070 0.000 2.105 48 R HA -0.187 4.154 4.340 0.003 0.000 0.239 48 R C 1.453 177.748 176.300 -0.009 0.000 1.135 48 R CA 1.655 57.699 56.100 -0.092 0.000 0.967 48 R CB -0.076 30.183 30.300 -0.068 0.000 0.861 48 R HN 0.410 nan 8.270 nan 0.000 0.442 49 K N -0.012 120.410 120.400 0.038 0.000 2.147 49 K HA -0.159 4.163 4.320 0.003 0.000 0.205 49 K C 1.895 178.574 176.600 0.132 0.000 1.049 49 K CA 0.990 57.337 56.287 0.099 0.000 0.936 49 K CB -0.084 32.487 32.500 0.118 0.000 0.722 49 K HN 0.112 nan 8.250 nan 0.000 0.446 50 L N 0.776 122.032 121.223 0.056 0.000 2.307 50 L HA 0.013 4.354 4.340 0.003 0.000 0.211 50 L C 1.988 179.055 176.870 0.329 0.000 1.099 50 L CA 1.278 56.183 54.840 0.108 0.000 0.816 50 L CB -0.042 41.923 42.059 -0.156 0.000 0.952 50 L HN 0.001 nan 8.230 nan 0.000 0.455 51 R N -1.580 119.043 120.500 0.204 0.000 2.080 51 R HA 0.035 4.376 4.340 0.003 0.000 0.222 51 R C 0.085 176.738 176.300 0.588 0.000 1.107 51 R CA 0.643 56.932 56.100 0.314 0.000 0.980 51 R CB 0.022 30.289 30.300 -0.056 0.000 0.879 51 R HN 0.320 nan 8.270 nan 0.000 0.439 52 H N 0.089 119.294 119.070 0.225 0.000 2.360 52 H HA 0.242 4.799 4.556 0.002 0.000 0.233 52 H C -0.914 174.540 175.328 0.211 0.000 1.473 52 H CA -0.835 55.330 56.048 0.197 0.000 1.352 52 H CB 0.321 30.154 29.762 0.118 0.000 1.493 52 H HN -0.166 nan 8.280 nan 0.000 0.533 53 V N 2.112 122.270 119.914 0.407 0.000 2.555 53 V HA 0.024 4.146 4.120 0.003 0.000 0.286 53 V C 0.864 177.124 176.094 0.276 0.000 1.044 53 V CA -0.725 61.754 62.300 0.298 0.000 1.026 53 V CB 0.554 32.538 31.823 0.269 0.000 0.981 53 V HN 0.694 nan 8.190 nan 0.000 0.480 54 E N 3.975 124.276 120.200 0.170 0.000 2.384 54 E HA 0.414 4.765 4.350 0.003 0.000 0.266 54 E C 1.023 177.671 176.600 0.081 0.000 1.012 54 E CA 0.327 56.791 56.400 0.107 0.000 0.901 54 E CB 0.513 30.246 29.700 0.054 0.000 0.967 54 E HN 1.019 nan 8.360 nan 0.000 0.435 55 G N 2.342 111.143 108.800 0.003 0.000 2.194 55 G HA2 -0.270 3.692 3.960 0.003 0.000 0.236 55 G HA3 -0.270 3.692 3.960 0.003 0.000 0.236 55 G C -0.550 174.164 174.900 -0.310 0.000 0.987 55 G CA 0.232 45.224 45.100 -0.180 0.000 0.635 55 G HN 0.521 nan 8.290 nan 0.000 0.520 56 Y N 0.342 120.686 120.300 0.073 0.000 2.425 56 Y HA 0.727 5.278 4.550 0.002 0.000 0.344 56 Y C 0.617 176.575 175.900 0.097 0.000 0.969 56 Y CA -1.166 57.028 58.100 0.156 0.000 1.052 56 Y CB 1.261 39.915 38.460 0.322 0.000 1.215 56 Y HN -0.023 nan 8.280 nan 0.000 0.451 57 R N 1.639 122.264 120.500 0.208 0.000 2.357 57 R HA 0.445 4.787 4.340 0.003 0.000 0.296 57 R C -0.374 175.792 176.300 -0.223 0.000 1.052 57 R CA -0.243 55.817 56.100 -0.066 0.000 0.988 57 R CB 1.450 31.703 30.300 -0.079 0.000 1.025 57 R HN 0.842 nan 8.270 nan 0.000 0.469 58 S N 2.237 117.614 115.700 -0.540 0.000 2.532 58 S HA 0.726 5.198 4.470 0.003 0.000 0.301 58 S C -0.735 173.217 174.600 -1.080 0.000 1.083 58 S CA -0.738 57.015 58.200 -0.745 0.000 1.025 58 S CB 1.215 64.096 63.200 -0.532 0.000 1.056 58 S HN 0.380 nan 8.310 nan 0.000 0.494 59 F N 1.149 120.791 119.950 -0.513 0.000 2.562 59 F HA 0.569 5.098 4.527 0.003 0.000 0.319 59 F C -1.054 174.417 175.800 -0.549 0.000 1.154 59 F CA -0.888 56.914 58.000 -0.329 0.000 0.931 59 F CB 1.388 40.284 39.000 -0.174 0.000 1.198 59 F HN 0.517 nan 8.300 nan 0.000 0.444 60 F N 0.977 120.952 119.950 0.042 0.000 2.458 60 F HA 0.570 5.098 4.527 0.002 0.000 0.336 60 F C 0.221 176.022 175.800 0.001 0.000 1.114 60 F CA -0.787 57.203 58.000 -0.017 0.000 0.987 60 F CB 2.293 41.260 39.000 -0.056 0.000 1.130 60 F HN 0.248 nan 8.300 nan 0.000 0.458 61 T N 4.754 119.386 114.554 0.130 0.000 3.155 61 T HA 0.296 4.648 4.350 0.003 0.000 0.384 61 T C -2.710 172.018 174.700 0.046 0.000 1.351 61 T CA -1.418 60.718 62.100 0.060 0.000 1.198 61 T CB 0.580 69.446 68.868 -0.003 0.000 1.106 61 T HN 0.178 nan 8.240 nan 0.000 0.564 62 P HA 0.499 nan 4.420 nan 0.000 0.279 62 P C -0.415 176.897 177.300 0.021 0.000 1.252 62 P CA -0.569 62.547 63.100 0.026 0.000 0.811 62 P CB 0.785 32.495 31.700 0.017 0.000 1.035 63 A N 1.779 124.614 122.820 0.025 0.000 2.366 63 A HA 0.092 4.413 4.320 0.003 0.000 0.249 63 A C 1.469 179.090 177.584 0.061 0.000 1.084 63 A CA -0.199 51.877 52.037 0.065 0.000 0.794 63 A CB -0.366 18.717 19.000 0.138 0.000 1.034 63 A HN 0.627 nan 8.150 nan 0.000 0.491 64 E N 0.096 120.332 120.200 0.060 0.000 2.118 64 E HA -0.166 4.186 4.350 0.003 0.000 0.195 64 E C 0.891 177.510 176.600 0.031 0.000 0.992 64 E CA 0.894 57.314 56.400 0.033 0.000 0.804 64 E CB 0.014 29.725 29.700 0.018 0.000 0.741 64 E HN 0.583 nan 8.360 nan 0.000 0.458 65 R N 2.018 122.556 120.500 0.062 0.000 2.347 65 R HA 0.043 4.384 4.340 0.003 0.000 0.304 65 R C -0.425 175.921 176.300 0.077 0.000 1.072 65 R CA -0.116 56.007 56.100 0.039 0.000 0.980 65 R CB 0.518 30.803 30.300 -0.024 0.000 0.986 65 R HN -0.166 nan 8.270 nan 0.000 0.448 66 K N 2.671 123.088 120.400 0.029 0.000 2.436 66 K HA 0.055 4.377 4.320 0.003 0.000 0.275 66 K C 0.771 177.403 176.600 0.053 0.000 0.999 66 K CA 0.861 57.164 56.287 0.026 0.000 0.980 66 K CB 0.549 33.048 32.500 -0.001 0.000 0.919 66 K HN 0.957 nan 8.250 nan 0.000 0.484 67 G N 1.716 110.539 108.800 0.039 0.000 2.212 67 G HA2 -0.313 3.648 3.960 0.003 0.000 0.267 67 G HA3 -0.313 3.648 3.960 0.003 0.000 0.267 67 G C -0.589 174.376 174.900 0.109 0.000 1.002 67 G CA 0.729 45.854 45.100 0.042 0.000 0.729 67 G HN 0.631 nan 8.290 nan 0.000 0.517 68 Y N 0.114 120.395 120.300 -0.031 0.000 2.391 68 Y HA 0.560 5.112 4.550 0.003 0.000 0.341 68 Y C 0.675 176.575 175.900 0.000 0.000 0.965 68 Y CA 0.243 58.334 58.100 -0.016 0.000 1.067 68 Y CB 1.719 40.165 38.460 -0.023 0.000 1.199 68 Y HN 1.041 nan 8.280 nan 0.000 0.450 69 S N 3.442 118.824 115.700 -0.530 0.000 3.525 69 S HA 0.018 4.490 4.470 0.003 0.000 0.629 69 S C 0.100 174.559 174.600 -0.235 0.000 2.621 69 S CA 2.031 59.969 58.200 -0.436 0.000 3.752 69 S CB -1.814 60.985 63.200 -0.668 0.000 0.260 69 S HN 2.781 nan 8.310 nan 0.000 1.214 70 G N -0.896 107.821 108.800 -0.139 0.000 2.719 70 G HA2 0.407 4.369 3.960 0.003 0.000 0.686 70 G HA3 0.407 4.369 3.960 0.003 0.000 0.686 70 G C -0.308 174.524 174.900 -0.112 0.000 1.201 70 G CA -0.025 45.025 45.100 -0.083 0.000 0.768 70 G HN 2.123 nan 8.290 nan 0.000 0.629 71 V N -0.993 118.886 119.914 -0.059 0.000 3.141 71 V HA 1.112 5.233 4.120 0.003 0.000 0.312 71 V C 0.366 176.426 176.094 -0.055 0.000 1.157 71 V CA -0.249 62.002 62.300 -0.081 0.000 1.041 71 V CB 1.548 33.324 31.823 -0.078 0.000 1.071 71 V HN 2.874 nan 8.190 nan 0.000 0.441 72 A N 2.445 125.196 122.820 -0.114 0.000 2.594 72 A HA 0.902 5.223 4.320 0.003 0.000 0.295 72 A C -1.101 176.361 177.584 -0.202 0.000 1.071 72 A CA -0.517 51.342 52.037 -0.297 0.000 0.685 72 A CB 2.166 20.868 19.000 -0.496 0.000 1.285 72 A HN 1.385 nan 8.150 nan 0.000 0.405 73 M N 1.714 121.157 119.600 -0.262 0.000 2.267 73 M HA 0.571 5.053 4.480 0.003 0.000 0.289 73 M C -2.201 174.060 176.300 -0.065 0.000 1.043 73 M CA -0.351 54.955 55.300 0.009 0.000 0.928 73 M CB 1.494 34.205 32.600 0.186 0.000 1.613 73 M HN 0.738 nan 8.290 nan 0.000 0.450 74 Y N 1.785 122.159 120.300 0.124 0.000 2.330 74 Y HA 0.603 5.155 4.550 0.004 0.000 0.336 74 Y C 0.290 176.455 175.900 0.440 0.000 1.036 74 Y CA -0.351 57.875 58.100 0.210 0.000 1.125 74 Y CB 2.055 40.550 38.460 0.058 0.000 1.194 74 Y HN 0.534 nan 8.280 nan 0.000 0.469 75 T N 3.069 118.049 114.554 0.709 0.000 2.991 75 T HA 0.245 4.597 4.350 0.003 0.000 0.303 75 T C 0.565 175.541 174.700 0.460 0.000 1.015 75 T CA -0.774 61.694 62.100 0.613 0.000 1.007 75 T CB 0.806 70.007 68.868 0.556 0.000 1.034 75 T HN 0.773 nan 8.240 nan 0.000 0.446 76 K N 1.901 122.428 120.400 0.212 0.000 2.074 76 K HA -0.035 4.287 4.320 0.003 0.000 0.209 76 K C 1.042 177.668 176.600 0.043 0.000 1.048 76 K CA 1.561 57.783 56.287 -0.107 0.000 0.926 76 K CB -0.092 32.276 32.500 -0.221 0.000 0.713 76 K HN 0.583 nan 8.250 nan 0.000 0.444 77 V N 0.123 120.114 119.914 0.127 0.000 2.370 77 V HA 0.356 4.478 4.120 0.003 0.000 0.283 77 V C -2.783 173.507 176.094 0.327 0.000 1.023 77 V CA -2.961 59.442 62.300 0.171 0.000 0.857 77 V CB 1.350 33.251 31.823 0.130 0.000 0.985 77 V HN -0.095 nan 8.190 nan 0.000 0.443 78 P HA 0.274 nan 4.420 nan 0.000 0.268 78 P C -2.601 174.863 177.300 0.274 0.000 1.208 78 P CA -0.490 62.812 63.100 0.336 0.000 0.777 78 P CB -0.171 31.665 31.700 0.226 0.000 0.875 79 P HA 0.141 nan 4.420 nan 0.000 0.281 79 P C 0.259 177.420 177.300 -0.232 0.000 1.264 79 P CA -0.352 62.518 63.100 -0.383 0.000 0.824 79 P CB 0.752 31.871 31.700 -0.968 0.000 1.092 80 S N -0.952 114.602 115.700 -0.243 0.000 2.446 80 S HA 0.086 4.558 4.470 0.003 0.000 0.225 80 S C 0.817 175.316 174.600 -0.168 0.000 1.016 80 S CA 0.355 58.467 58.200 -0.147 0.000 0.943 80 S CB -0.642 62.495 63.200 -0.104 0.000 0.786 80 S HN 0.692 nan 8.310 nan 0.000 0.508 81 S N 0.399 115.948 115.700 -0.251 0.000 2.588 81 S HA 0.730 5.201 4.470 0.003 0.000 0.275 81 S C -1.291 173.110 174.600 -0.333 0.000 1.130 81 S CA -0.897 57.162 58.200 -0.235 0.000 0.855 81 S CB 1.920 65.015 63.200 -0.174 0.000 1.116 81 S HN 0.258 nan 8.310 nan 0.000 0.472 82 L N 1.812 122.860 121.223 -0.292 0.000 2.406 82 L HA 0.627 4.969 4.340 0.003 0.000 0.272 82 L C -0.846 175.891 176.870 -0.221 0.000 0.980 82 L CA -0.383 54.260 54.840 -0.328 0.000 0.831 82 L CB 1.894 43.695 42.059 -0.430 0.000 1.253 82 L HN 1.075 nan 8.230 nan 0.000 0.406 83 R N 3.003 123.373 120.500 -0.217 0.000 2.494 83 R HA 0.400 4.742 4.340 0.003 0.000 0.305 83 R C -0.389 175.803 176.300 -0.179 0.000 0.959 83 R CA -0.340 55.659 56.100 -0.169 0.000 0.864 83 R CB 1.347 31.553 30.300 -0.156 0.000 1.159 83 R HN 0.656 nan 8.270 nan 0.000 0.446 84 E N 2.405 122.517 120.200 -0.146 0.000 2.609 84 E HA 0.273 4.625 4.350 0.003 0.000 0.208 84 E C -0.383 176.109 176.600 -0.180 0.000 1.013 84 E CA -0.363 55.948 56.400 -0.148 0.000 1.093 84 E CB 1.543 31.186 29.700 -0.095 0.000 1.129 84 E HN 0.828 nan 8.360 nan 0.000 0.450 85 G N -0.267 108.395 108.800 -0.230 0.000 2.355 85 G HA2 0.127 4.088 3.960 0.003 0.000 0.296 85 G HA3 0.127 4.088 3.960 0.003 0.000 0.296 85 G C -0.722 174.056 174.900 -0.203 0.000 1.507 85 G CA -0.887 44.032 45.100 -0.302 0.000 0.823 85 G HN 0.029 nan 8.290 nan 0.000 0.569 86 F N 1.090 121.014 119.950 -0.042 0.000 2.797 86 F HA 0.367 4.896 4.527 0.003 0.000 0.302 86 F C 2.034 177.825 175.800 -0.015 0.000 1.130 86 F CA 0.155 58.127 58.000 -0.047 0.000 1.387 86 F CB 0.172 39.111 39.000 -0.101 0.000 1.107 86 F HN 1.330 nan 8.300 nan 0.000 0.577 87 G N 1.008 109.881 108.800 0.123 0.000 2.256 87 G HA2 -0.152 3.810 3.960 0.003 0.000 0.272 87 G HA3 -0.152 3.810 3.960 0.003 0.000 0.272 87 G C -0.520 174.441 174.900 0.101 0.000 1.076 87 G CA 0.178 45.327 45.100 0.082 0.000 0.882 87 G HN 0.217 nan 8.290 nan 0.000 0.497 88 V N 0.009 120.004 119.914 0.135 0.000 2.532 88 V HA 0.326 4.447 4.120 0.003 0.000 0.294 88 V C 1.304 177.428 176.094 0.050 0.000 1.036 88 V CA -0.586 61.783 62.300 0.114 0.000 0.876 88 V CB 1.583 33.559 31.823 0.255 0.000 1.012 88 V HN 0.287 nan 8.190 nan 0.000 0.432 89 E N 4.061 124.254 120.200 -0.012 0.000 2.082 89 E HA -0.280 4.071 4.350 0.003 0.000 0.215 89 E C 2.168 178.752 176.600 -0.027 0.000 1.048 89 E CA 2.445 58.831 56.400 -0.022 0.000 0.869 89 E CB 0.061 29.739 29.700 -0.036 0.000 0.773 89 E HN 0.793 nan 8.360 nan 0.000 0.466 90 R N -0.257 120.169 120.500 -0.124 0.000 2.189 90 R HA -0.078 4.264 4.340 0.003 0.000 0.223 90 R C 2.135 178.502 176.300 0.113 0.000 1.092 90 R CA 1.294 57.347 56.100 -0.078 0.000 0.989 90 R CB -0.589 29.608 30.300 -0.171 0.000 0.876 90 R HN 0.202 nan 8.270 nan 0.000 0.457 91 F N 0.800 120.863 119.950 0.188 0.000 2.754 91 F HA 0.117 4.646 4.527 0.003 0.000 0.297 91 F C 0.984 176.852 175.800 0.114 0.000 1.122 91 F CA -0.192 57.930 58.000 0.205 0.000 1.400 91 F CB 0.430 39.440 39.000 0.016 0.000 1.117 91 F HN 0.001 nan 8.300 nan 0.000 0.587 92 D N -1.218 119.294 120.400 0.187 0.000 2.407 92 D HA -0.001 4.640 4.640 0.003 0.000 0.208 92 D C 1.934 178.263 176.300 0.048 0.000 1.083 92 D CA 0.779 54.809 54.000 0.050 0.000 0.844 92 D CB -0.056 40.746 40.800 0.002 0.000 0.967 92 D HN 0.166 nan 8.370 nan 0.000 0.506 93 T N -2.456 112.148 114.554 0.084 0.000 3.086 93 T HA 0.149 4.501 4.350 0.003 0.000 0.250 93 T C 1.218 175.966 174.700 0.081 0.000 1.074 93 T CA 0.050 62.185 62.100 0.059 0.000 0.988 93 T CB 0.188 69.079 68.868 0.039 0.000 0.988 93 T HN -0.023 nan 8.240 nan 0.000 0.530 94 E N 1.050 121.321 120.200 0.118 0.000 2.474 94 E HA 0.297 4.649 4.350 0.003 0.000 0.195 94 E C 1.142 177.773 176.600 0.053 0.000 1.039 94 E CA -0.089 56.392 56.400 0.135 0.000 0.881 94 E CB 0.060 29.872 29.700 0.186 0.000 0.970 94 E HN 0.656 nan 8.360 nan 0.000 0.486 95 G N 2.511 111.327 108.800 0.028 0.000 2.246 95 G HA2 -0.335 3.627 3.960 0.003 0.000 0.273 95 G HA3 -0.335 3.627 3.960 0.003 0.000 0.273 95 G C 0.675 175.558 174.900 -0.028 0.000 1.055 95 G CA 0.404 45.499 45.100 -0.008 0.000 0.851 95 G HN 0.274 nan 8.290 nan 0.000 0.500 96 R N -1.112 119.364 120.500 -0.040 0.000 2.308 96 R HA 0.368 4.709 4.340 0.003 0.000 0.202 96 R C 0.696 176.923 176.300 -0.122 0.000 0.898 96 R CA 0.406 56.457 56.100 -0.082 0.000 1.046 96 R CB 0.734 30.936 30.300 -0.164 0.000 1.026 96 R HN 0.497 nan 8.270 nan 0.000 0.512 97 I N 1.154 121.637 120.570 -0.145 0.000 2.478 97 I HA 0.243 4.415 4.170 0.003 0.000 0.287 97 I C -0.882 175.130 176.117 -0.176 0.000 1.042 97 I CA -0.530 60.635 61.300 -0.224 0.000 1.067 97 I CB 2.146 39.865 38.000 -0.468 0.000 1.233 97 I HN -0.156 nan 8.210 nan 0.000 0.431 98 Q N 6.563 126.280 119.800 -0.139 0.000 2.310 98 Q HA 0.635 4.976 4.340 0.003 0.000 0.270 98 Q C -1.207 174.690 176.000 -0.171 0.000 1.025 98 Q CA -0.573 55.147 55.803 -0.138 0.000 0.772 98 Q CB 3.255 31.943 28.738 -0.082 0.000 1.253 98 Q HN 0.572 nan 8.270 nan 0.000 0.450 99 I N 2.113 122.526 120.570 -0.262 0.000 2.420 99 I HA 0.546 4.717 4.170 0.003 0.000 0.282 99 I C -0.502 175.437 176.117 -0.296 0.000 1.019 99 I CA -0.592 60.485 61.300 -0.371 0.000 1.130 99 I CB 1.594 39.246 38.000 -0.581 0.000 1.262 99 I HN 0.501 nan 8.210 nan 0.000 0.454 100 A N 4.370 127.047 122.820 -0.239 0.000 2.304 100 A HA 0.512 4.834 4.320 0.003 0.000 0.323 100 A C -0.814 176.442 177.584 -0.547 0.000 1.195 100 A CA -0.508 51.264 52.037 -0.442 0.000 0.826 100 A CB 0.950 19.668 19.000 -0.470 0.000 1.184 100 A HN 0.612 nan 8.150 nan 0.000 0.496 101 D N 2.026 122.044 120.400 -0.637 0.000 2.317 101 D HA 0.418 5.060 4.640 0.003 0.000 0.234 101 D C -0.837 175.017 176.300 -0.744 0.000 1.112 101 D CA -0.051 53.646 54.000 -0.506 0.000 0.840 101 D CB 0.243 40.864 40.800 -0.298 0.000 1.078 101 D HN 0.352 nan 8.370 nan 0.000 0.486 102 F N 2.712 122.448 119.950 -0.356 0.000 2.850 102 F HA 0.146 4.675 4.527 0.003 0.000 0.306 102 F C 1.196 176.753 175.800 -0.404 0.000 1.162 102 F CA -0.628 57.109 58.000 -0.438 0.000 1.327 102 F CB 0.356 38.922 39.000 -0.723 0.000 0.953 102 F HN 0.213 nan 8.300 nan 0.000 0.507 103 D N -0.545 119.762 120.400 -0.155 0.000 4.241 103 D HA -0.303 4.339 4.640 0.003 0.000 0.223 103 D C 1.202 177.480 176.300 -0.037 0.000 1.238 103 D CA 2.248 56.206 54.000 -0.071 0.000 2.331 103 D CB -0.859 39.931 40.800 -0.016 0.000 1.209 103 D HN 0.249 nan 8.370 nan 0.000 0.407 104 D N 0.704 121.091 120.400 -0.021 0.000 2.263 104 D HA 0.047 4.689 4.640 0.003 0.000 0.208 104 D C 1.024 177.455 176.300 0.220 0.000 0.971 104 D CA 1.259 55.361 54.000 0.169 0.000 0.867 104 D CB 0.001 41.036 40.800 0.392 0.000 0.929 104 D HN 0.517 nan 8.370 nan 0.000 0.492 105 F N -2.060 117.935 119.950 0.074 0.000 2.744 105 F HA 0.412 4.941 4.527 0.002 0.000 0.311 105 F C -1.552 174.324 175.800 0.128 0.000 1.144 105 F CA -1.449 56.548 58.000 -0.005 0.000 0.938 105 F CB 0.634 39.552 39.000 -0.136 0.000 1.292 105 F HN -0.398 nan 8.300 nan 0.000 0.444 106 L N 2.745 124.149 121.223 0.302 0.000 2.334 106 L HA 0.595 4.937 4.340 0.003 0.000 0.277 106 L C -0.847 176.381 176.870 0.597 0.000 1.075 106 L CA -1.034 53.983 54.840 0.295 0.000 0.804 106 L CB 1.486 43.699 42.059 0.258 0.000 1.174 106 L HN 0.658 nan 8.230 nan 0.000 0.438 107 L N 3.154 124.702 121.223 0.541 0.000 2.319 107 L HA 0.423 4.764 4.340 0.003 0.000 0.281 107 L C -1.141 175.994 176.870 0.440 0.000 1.005 107 L CA -0.094 55.131 54.840 0.642 0.000 0.828 107 L CB 0.764 43.308 42.059 0.808 0.000 1.227 107 L HN 0.218 nan 8.230 nan 0.000 0.415 108 Y N 3.795 124.296 120.300 0.335 0.000 2.383 108 Y HA 0.369 4.920 4.550 0.002 0.000 0.344 108 Y C 0.417 176.443 175.900 0.210 0.000 0.986 108 Y CA -0.328 57.932 58.100 0.267 0.000 1.175 108 Y CB 0.762 39.440 38.460 0.364 0.000 1.152 108 Y HN 0.631 nan 8.280 nan 0.000 0.511 109 N N 4.662 123.493 118.700 0.218 0.000 2.621 109 N HA 0.319 5.061 4.740 0.003 0.000 0.237 109 N C -1.767 173.749 175.510 0.010 0.000 0.997 109 N CA -0.273 52.850 53.050 0.122 0.000 0.918 109 N CB 0.175 38.723 38.487 0.101 0.000 1.122 109 N HN 0.358 nan 8.380 nan 0.000 0.510 110 I N 3.229 123.763 120.570 -0.061 0.000 2.418 110 I HA 0.196 4.368 4.170 0.003 0.000 0.287 110 I C -0.761 175.170 176.117 -0.310 0.000 1.008 110 I CA -0.882 60.229 61.300 -0.316 0.000 1.104 110 I CB 0.811 38.338 38.000 -0.789 0.000 1.264 110 I HN 0.438 nan 8.210 nan 0.000 0.438 111 Y N 7.323 127.362 120.300 -0.435 0.000 2.650 111 Y HA 0.424 4.976 4.550 0.003 0.000 0.343 111 Y C -0.546 175.011 175.900 -0.572 0.000 1.078 111 Y CA -1.328 56.535 58.100 -0.394 0.000 1.356 111 Y CB -0.005 38.261 38.460 -0.322 0.000 1.204 111 Y HN 0.311 nan 8.280 nan 0.000 0.508 112 F N 7.150 126.742 119.950 -0.596 0.000 2.506 112 F HA 0.260 4.788 4.527 0.002 0.000 0.351 112 F C -1.604 173.603 175.800 -0.988 0.000 1.136 112 F CA -1.600 55.875 58.000 -0.875 0.000 1.298 112 F CB 0.130 38.736 39.000 -0.658 0.000 1.145 112 F HN 0.455 nan 8.300 nan 0.000 0.593 113 P HA 0.002 nan 4.420 nan 0.000 0.272 113 P C -0.854 176.184 177.300 -0.436 0.000 1.223 113 P CA -0.375 62.360 63.100 -0.608 0.000 0.784 113 P CB 0.510 31.998 31.700 -0.354 0.000 0.923 114 N N 0.981 119.479 118.700 -0.337 0.000 2.455 114 N HA 0.189 4.931 4.740 0.003 0.000 0.280 114 N C 0.964 176.378 175.510 -0.160 0.000 1.055 114 N CA -0.095 52.815 53.050 -0.233 0.000 0.961 114 N CB 0.805 39.178 38.487 -0.189 0.000 1.121 114 N HN 0.476 nan 8.380 nan 0.000 0.476 115 G N 2.637 111.353 108.800 -0.141 0.000 3.088 115 G HA2 -0.012 3.950 3.960 0.003 0.000 0.217 115 G HA3 -0.012 3.950 3.960 0.003 0.000 0.217 115 G C 1.223 176.086 174.900 -0.061 0.000 1.159 115 G CA 0.002 45.047 45.100 -0.090 0.000 0.760 115 G HN 0.564 nan 8.290 nan 0.000 0.550 116 K N 0.065 120.419 120.400 -0.076 0.000 2.026 116 K HA 0.034 4.356 4.320 0.003 0.000 0.208 116 K C 2.370 178.950 176.600 -0.034 0.000 1.048 116 K CA 1.099 57.354 56.287 -0.054 0.000 0.929 116 K CB -0.194 32.259 32.500 -0.078 0.000 0.713 116 K HN 0.252 nan 8.250 nan 0.000 0.439 117 M N 0.676 120.252 119.600 -0.041 0.000 2.279 117 M HA -0.098 4.383 4.480 0.003 0.000 0.264 117 M C 0.606 176.889 176.300 -0.028 0.000 1.062 117 M CA 0.801 56.082 55.300 -0.033 0.000 1.099 117 M CB -0.032 32.544 32.600 -0.040 0.000 1.394 117 M HN 0.139 nan 8.290 nan 0.000 0.426 118 S N -2.300 113.384 115.700 -0.027 0.000 2.636 118 S HA 0.199 4.671 4.470 0.003 0.000 0.266 118 S C 0.049 174.643 174.600 -0.011 0.000 1.147 118 S CA -0.946 57.242 58.200 -0.020 0.000 0.815 118 S CB 1.525 64.707 63.200 -0.029 0.000 1.119 118 S HN 0.185 nan 8.310 nan 0.000 0.470 119 E N 0.370 120.568 120.200 -0.004 0.000 2.152 119 E HA -0.038 4.313 4.350 0.003 0.000 0.192 119 E C 1.555 178.162 176.600 0.012 0.000 0.983 119 E CA 1.123 57.527 56.400 0.006 0.000 0.818 119 E CB -0.145 29.560 29.700 0.008 0.000 0.758 119 E HN 0.688 nan 8.360 nan 0.000 0.467 120 E N -0.096 120.106 120.200 0.004 0.000 2.118 120 E HA -0.192 4.160 4.350 0.003 0.000 0.195 120 E C 2.012 178.635 176.600 0.039 0.000 0.992 120 E CA 0.753 57.161 56.400 0.013 0.000 0.804 120 E CB 0.146 29.837 29.700 -0.015 0.000 0.741 120 E HN 0.075 nan 8.360 nan 0.000 0.458 121 R N 0.119 120.625 120.500 0.010 0.000 2.200 121 R HA -0.010 4.331 4.340 0.003 0.000 0.208 121 R C 2.220 178.545 176.300 0.042 0.000 1.033 121 R CA 0.221 56.335 56.100 0.023 0.000 1.000 121 R CB -0.460 29.813 30.300 -0.045 0.000 0.906 121 R HN 0.180 nan 8.270 nan 0.000 0.462 122 L N 1.699 122.930 121.223 0.013 0.000 2.027 122 L HA -0.074 4.268 4.340 0.003 0.000 0.206 122 L C 2.301 179.174 176.870 0.005 0.000 1.074 122 L CA 1.878 56.713 54.840 -0.008 0.000 0.745 122 L CB -0.518 41.540 42.059 -0.001 0.000 0.898 122 L HN -0.005 nan 8.230 nan 0.000 0.433 123 K N -1.539 118.887 120.400 0.044 0.000 2.009 123 K HA -0.304 4.017 4.320 0.003 0.000 0.210 123 K C 2.336 178.993 176.600 0.094 0.000 1.049 123 K CA 2.155 58.478 56.287 0.060 0.000 0.929 123 K CB -0.636 31.907 32.500 0.071 0.000 0.714 123 K HN 0.417 nan 8.250 nan 0.000 0.440 124 Y N 1.751 122.069 120.300 0.029 0.000 2.165 124 Y HA -0.295 4.256 4.550 0.002 0.000 0.286 124 Y C 2.353 178.303 175.900 0.083 0.000 1.155 124 Y CA 2.355 60.522 58.100 0.111 0.000 1.164 124 Y CB -0.125 38.377 38.460 0.071 0.000 0.978 124 Y HN 0.075 nan 8.280 nan 0.000 0.513 125 K N 0.161 120.558 120.400 -0.004 0.000 2.032 125 K HA -0.198 4.124 4.320 0.003 0.000 0.209 125 K C 2.023 178.326 176.600 -0.494 0.000 1.048 125 K CA 1.973 58.070 56.287 -0.318 0.000 0.927 125 K CB -0.417 31.879 32.500 -0.340 0.000 0.712 125 K HN 0.456 nan 8.250 nan 0.000 0.441 126 L N 0.720 121.766 121.223 -0.295 0.000 2.093 126 L HA -0.156 4.186 4.340 0.003 0.000 0.208 126 L C 2.239 179.008 176.870 -0.167 0.000 1.085 126 L CA 1.392 56.099 54.840 -0.222 0.000 0.755 126 L CB -0.279 41.746 42.059 -0.056 0.000 0.904 126 L HN 0.290 nan 8.230 nan 0.000 0.435 127 E N -0.703 119.439 120.200 -0.097 0.000 2.208 127 E HA -0.198 4.154 4.350 0.003 0.000 0.193 127 E C 1.964 178.377 176.600 -0.311 0.000 0.988 127 E CA 0.769 57.151 56.400 -0.029 0.000 0.828 127 E CB -0.021 29.790 29.700 0.184 0.000 0.763 127 E HN 0.380 nan 8.360 nan 0.000 0.478 128 F N 0.456 119.953 119.950 -0.755 0.000 2.146 128 F HA -0.215 4.314 4.527 0.003 0.000 0.298 128 F C 1.850 177.310 175.800 -0.566 0.000 1.096 128 F CA 1.349 58.669 58.000 -1.133 0.000 1.275 128 F CB -0.091 38.367 39.000 -0.903 0.000 1.008 128 F HN 0.031 nan 8.300 nan 0.000 0.480 129 Y N 0.457 120.531 120.300 -0.377 0.000 2.081 129 Y HA -0.355 4.197 4.550 0.002 0.000 0.280 129 Y C 2.439 178.129 175.900 -0.349 0.000 1.163 129 Y CA 0.957 58.572 58.100 -0.807 0.000 1.135 129 Y CB -0.339 37.053 38.460 -1.780 0.000 0.970 129 Y HN 0.063 nan 8.280 nan 0.000 0.498 130 D N -0.140 120.215 120.400 -0.075 0.000 2.097 130 D HA -0.173 4.469 4.640 0.003 0.000 0.195 130 D C 2.205 178.421 176.300 -0.141 0.000 0.989 130 D CA 1.327 55.353 54.000 0.044 0.000 0.827 130 D CB -0.526 40.293 40.800 0.033 0.000 0.966 130 D HN 0.350 nan 8.370 nan 0.000 0.456 131 A N 0.515 123.124 122.820 -0.351 0.000 1.978 131 A HA -0.176 4.145 4.320 0.003 0.000 0.220 131 A C 2.069 179.103 177.584 -0.917 0.000 1.170 131 A CA 1.120 52.843 52.037 -0.523 0.000 0.636 131 A CB -0.947 17.700 19.000 -0.587 0.000 0.810 131 A HN 0.319 nan 8.150 nan 0.000 0.448 132 F N -0.080 119.220 119.950 -1.083 0.000 2.206 132 F HA -0.025 4.504 4.527 0.003 0.000 0.298 132 F C 1.761 177.244 175.800 -0.528 0.000 1.090 132 F CA 1.303 58.641 58.000 -1.105 0.000 1.323 132 F CB -0.173 38.565 39.000 -0.438 0.000 1.028 132 F HN 0.159 nan 8.300 nan 0.000 0.492 133 L N 0.278 121.197 121.223 -0.506 0.000 2.027 133 L HA -0.172 4.169 4.340 0.003 0.000 0.206 133 L C 2.453 179.081 176.870 -0.403 0.000 1.074 133 L CA 1.693 56.247 54.840 -0.477 0.000 0.745 133 L CB -0.575 41.463 42.059 -0.035 0.000 0.898 133 L HN 0.226 nan 8.230 nan 0.000 0.433 134 E N -0.199 119.821 120.200 -0.301 0.000 2.048 134 E HA -0.324 4.028 4.350 0.003 0.000 0.202 134 E C 1.763 178.210 176.600 -0.255 0.000 1.021 134 E CA 1.949 58.215 56.400 -0.225 0.000 0.825 134 E CB -0.193 29.395 29.700 -0.186 0.000 0.756 134 E HN 0.521 nan 8.360 nan 0.000 0.454 135 D N 0.300 120.474 120.400 -0.377 0.000 2.108 135 D HA -0.163 4.478 4.640 0.003 0.000 0.190 135 D C 2.109 178.315 176.300 -0.157 0.000 0.995 135 D CA 1.321 55.180 54.000 -0.234 0.000 0.834 135 D CB -0.192 40.447 40.800 -0.269 0.000 0.967 135 D HN 0.045 nan 8.370 nan 0.000 0.446 136 V N 1.267 120.933 119.914 -0.414 0.000 2.392 136 V HA -0.242 3.880 4.120 0.003 0.000 0.249 136 V C 2.051 178.087 176.094 -0.096 0.000 1.059 136 V CA 1.925 63.995 62.300 -0.383 0.000 1.051 136 V CB -0.547 30.687 31.823 -0.982 0.000 0.658 136 V HN 0.190 nan 8.190 nan 0.000 0.455 137 N N 0.296 118.932 118.700 -0.107 0.000 2.069 137 N HA -0.210 4.531 4.740 0.003 0.000 0.191 137 N C 1.972 177.493 175.510 0.019 0.000 1.031 137 N CA 2.024 55.093 53.050 0.032 0.000 0.852 137 N CB -0.561 37.920 38.487 -0.010 0.000 1.018 137 N HN 0.496 nan 8.380 nan 0.000 0.423 138 R N 0.991 121.484 120.500 -0.013 0.000 2.083 138 R HA -0.088 4.254 4.340 0.003 0.000 0.237 138 R C 1.497 177.818 176.300 0.036 0.000 1.137 138 R CA 1.208 57.312 56.100 0.006 0.000 0.951 138 R CB 0.061 30.359 30.300 -0.004 0.000 0.851 138 R HN 0.220 nan 8.270 nan 0.000 0.434 139 E N 0.126 120.367 120.200 0.067 0.000 2.106 139 E HA -0.196 4.156 4.350 0.003 0.000 0.192 139 E C 2.012 178.670 176.600 0.096 0.000 0.984 139 E CA 0.623 57.084 56.400 0.102 0.000 0.806 139 E CB -0.238 29.576 29.700 0.190 0.000 0.750 139 E HN 0.248 nan 8.360 nan 0.000 0.458 140 R N 1.289 121.851 120.500 0.103 0.000 2.066 140 R HA -0.128 4.214 4.340 0.003 0.000 0.232 140 R C 1.410 177.733 176.300 0.037 0.000 1.131 140 R CA 1.383 57.534 56.100 0.086 0.000 0.955 140 R CB -0.275 30.093 30.300 0.114 0.000 0.851 140 R HN 0.074 nan 8.270 nan 0.000 0.432 141 D N 0.189 120.605 120.400 0.027 0.000 2.182 141 D HA -0.130 4.512 4.640 0.003 0.000 0.201 141 D C 1.602 177.911 176.300 0.015 0.000 0.986 141 D CA 1.689 55.695 54.000 0.009 0.000 0.847 141 D CB -0.282 40.521 40.800 0.004 0.000 0.942 141 D HN 0.322 nan 8.370 nan 0.000 0.467 142 S N -0.779 114.936 115.700 0.025 0.000 2.660 142 S HA 0.187 4.659 4.470 0.003 0.000 0.228 142 S C 1.644 176.261 174.600 0.028 0.000 0.966 142 S CA 0.869 59.084 58.200 0.024 0.000 0.940 142 S CB -0.116 63.100 63.200 0.026 0.000 0.773 142 S HN 0.367 nan 8.310 nan 0.000 0.535 143 G N 0.745 109.563 108.800 0.031 0.000 2.194 143 G HA2 -0.198 3.763 3.960 0.003 0.000 0.236 143 G HA3 -0.198 3.763 3.960 0.003 0.000 0.236 143 G C 0.077 175.005 174.900 0.045 0.000 0.987 143 G CA -0.290 44.831 45.100 0.034 0.000 0.635 143 G HN 0.504 nan 8.290 nan 0.000 0.520 144 R N 1.003 121.535 120.500 0.054 0.000 2.490 144 R HA 0.328 4.670 4.340 0.003 0.000 0.280 144 R C 0.132 176.466 176.300 0.057 0.000 1.077 144 R CA -0.634 55.502 56.100 0.061 0.000 1.065 144 R CB 0.136 30.485 30.300 0.081 0.000 1.003 144 R HN 0.296 nan 8.270 nan 0.000 0.470 145 N N 1.402 120.108 118.700 0.009 0.000 2.520 145 N HA 0.166 4.908 4.740 0.003 0.000 0.273 145 N C -0.264 175.214 175.510 -0.054 0.000 1.155 145 N CA -0.174 52.796 53.050 -0.133 0.000 0.967 145 N CB 1.388 39.587 38.487 -0.481 0.000 1.092 145 N HN 0.297 nan 8.380 nan 0.000 0.457 146 V N -0.143 119.780 119.914 0.016 0.000 2.656 146 V HA 0.643 4.764 4.120 0.003 0.000 0.307 146 V C -0.151 176.108 176.094 0.275 0.000 1.051 146 V CA -0.916 61.525 62.300 0.236 0.000 0.893 146 V CB 1.609 33.611 31.823 0.298 0.000 0.999 146 V HN 0.415 nan 8.190 nan 0.000 0.426 147 I N 4.910 125.716 120.570 0.393 0.000 2.406 147 I HA 0.567 4.739 4.170 0.003 0.000 0.290 147 I C -1.093 175.370 176.117 0.577 0.000 0.999 147 I CA -0.512 61.068 61.300 0.466 0.000 1.124 147 I CB 1.999 40.218 38.000 0.365 0.000 1.289 147 I HN 0.538 nan 8.210 nan 0.000 0.441 148 I N 6.703 127.638 120.570 0.609 0.000 2.406 148 I HA 0.412 4.584 4.170 0.003 0.000 0.290 148 I C -0.118 176.341 176.117 0.569 0.000 0.999 148 I CA -0.294 61.375 61.300 0.614 0.000 1.124 148 I CB 1.535 39.929 38.000 0.657 0.000 1.289 148 I HN 0.631 nan 8.210 nan 0.000 0.441 149 C N 3.248 122.760 119.300 0.352 0.000 2.889 149 C HA 1.075 5.536 4.460 0.003 0.000 0.307 149 C C 0.248 175.332 174.990 0.157 0.000 1.251 149 C CA -0.004 59.031 59.018 0.027 0.000 1.593 149 C CB 1.063 28.339 27.740 -0.775 0.000 2.104 149 C HN 1.289 nan 8.230 nan 0.000 0.476 150 G N 1.120 110.031 108.800 0.185 0.000 2.320 150 G HA2 0.317 4.279 3.960 0.003 0.000 0.274 150 G HA3 0.317 4.279 3.960 0.003 0.000 0.274 150 G C -2.030 173.083 174.900 0.354 0.000 1.324 150 G CA 0.022 45.224 45.100 0.170 0.000 0.957 150 G HN 1.005 nan 8.290 nan 0.000 0.481 151 D N 0.004 120.562 120.400 0.262 0.000 2.396 151 D HA 0.572 5.213 4.640 0.003 0.000 0.225 151 D C 0.604 177.134 176.300 0.383 0.000 1.121 151 D CA -0.710 53.482 54.000 0.320 0.000 0.853 151 D CB 0.407 41.293 40.800 0.143 0.000 1.043 151 D HN 0.146 nan 8.370 nan 0.000 0.500 152 F N 2.290 122.425 119.950 0.308 0.000 2.710 152 F HA 0.066 4.594 4.527 0.002 0.000 0.298 152 F C 1.467 177.299 175.800 0.053 0.000 1.137 152 F CA -0.110 57.915 58.000 0.041 0.000 1.444 152 F CB -0.240 38.678 39.000 -0.136 0.000 1.111 152 F HN 0.388 nan 8.300 nan 0.000 0.580 153 N N 0.481 119.324 118.700 0.238 0.000 2.714 153 N HA -0.187 4.554 4.740 0.003 0.000 0.250 153 N C -0.661 174.929 175.510 0.134 0.000 1.117 153 N CA 1.373 54.461 53.050 0.063 0.000 0.719 153 N CB -1.477 36.949 38.487 -0.101 0.000 1.081 153 N HN 0.192 nan 8.380 nan 0.000 0.557 154 T N -0.773 113.979 114.554 0.330 0.000 2.956 154 T HA 0.683 5.035 4.350 0.003 0.000 0.312 154 T C -0.522 174.521 174.700 0.571 0.000 1.151 154 T CA -0.209 62.140 62.100 0.416 0.000 1.024 154 T CB 2.200 71.291 68.868 0.372 0.000 1.140 154 T HN 0.257 nan 8.240 nan 0.000 0.473 155 A N 1.292 124.502 122.820 0.651 0.000 2.274 155 A HA 0.472 4.793 4.320 0.003 0.000 0.309 155 A C 0.876 178.846 177.584 0.644 0.000 1.226 155 A CA -0.460 51.960 52.037 0.639 0.000 0.853 155 A CB 0.050 19.337 19.000 0.478 0.000 1.146 155 A HN 1.144 nan 8.150 nan 0.000 0.518 156 H N 2.463 121.816 119.070 0.472 0.000 2.270 156 H HA 0.012 4.569 4.556 0.003 0.000 0.299 156 H C 0.576 176.052 175.328 0.247 0.000 1.077 156 H CA 1.369 57.600 56.048 0.305 0.000 1.294 156 H CB 0.157 30.100 29.762 0.302 0.000 1.371 156 H HN 0.679 nan 8.280 nan 0.000 0.491 157 R N -0.213 120.415 120.500 0.212 0.000 2.939 157 R HA 0.147 4.489 4.340 0.003 0.000 0.254 157 R C 1.094 177.615 176.300 0.369 0.000 1.123 157 R CA -0.586 55.583 56.100 0.115 0.000 1.020 157 R CB 0.955 31.192 30.300 -0.105 0.000 1.206 157 R HN 0.296 nan 8.270 nan 0.000 0.491 158 E N 0.562 120.951 120.200 0.315 0.000 2.209 158 E HA -0.193 4.159 4.350 0.003 0.000 0.196 158 E C 1.643 178.266 176.600 0.039 0.000 0.993 158 E CA 1.055 57.564 56.400 0.181 0.000 0.819 158 E CB -0.040 29.744 29.700 0.140 0.000 0.745 158 E HN 0.427 nan 8.360 nan 0.000 0.477 159 I N 1.156 121.775 120.570 0.080 0.000 2.614 159 I HA -0.202 3.969 4.170 0.003 0.000 0.258 159 I C 0.814 177.008 176.117 0.129 0.000 1.189 159 I CA 1.119 62.468 61.300 0.081 0.000 1.462 159 I CB 0.202 38.245 38.000 0.072 0.000 1.092 159 I HN -0.028 nan 8.210 nan 0.000 0.442 160 D N 1.398 121.883 120.400 0.141 0.000 2.328 160 D HA 0.187 4.829 4.640 0.003 0.000 0.221 160 D C 0.230 176.600 176.300 0.117 0.000 1.072 160 D CA 0.327 54.444 54.000 0.196 0.000 0.850 160 D CB 0.368 41.317 40.800 0.247 0.000 0.922 160 D HN 0.364 nan 8.370 nan 0.000 0.516 161 L N -4.176 116.973 121.223 -0.123 0.000 2.506 161 L HA 0.705 5.047 4.340 0.003 0.000 0.257 161 L C 0.530 177.107 176.870 -0.489 0.000 0.964 161 L CA -1.002 53.459 54.840 -0.631 0.000 0.836 161 L CB 1.757 43.005 42.059 -1.351 0.000 1.384 161 L HN -0.308 nan 8.230 nan 0.000 0.410 162 A N 1.523 123.967 122.820 -0.627 0.000 1.969 162 A HA 0.112 4.434 4.320 0.003 0.000 0.218 162 A C 1.104 178.529 177.584 -0.266 0.000 1.169 162 A CA 0.960 52.842 52.037 -0.258 0.000 0.635 162 A CB -0.260 18.624 19.000 -0.193 0.000 0.810 162 A HN 0.643 nan 8.150 nan 0.000 0.445 163 R N -0.445 119.802 120.500 -0.421 0.000 2.860 163 R HA 0.229 4.570 4.340 0.003 0.000 0.282 163 R C -2.354 173.683 176.300 -0.439 0.000 1.408 163 R CA -1.942 53.970 56.100 -0.314 0.000 1.636 163 R CB 0.443 30.634 30.300 -0.182 0.000 1.187 163 R HN 0.376 nan 8.270 nan 0.000 0.611 164 P HA -0.043 nan 4.420 nan 0.000 0.215 164 P C 0.784 177.984 177.300 -0.168 0.000 1.157 164 P CA 0.827 63.603 63.100 -0.539 0.000 0.856 164 P CB 0.579 32.073 31.700 -0.343 0.000 0.786 165 K N 0.323 120.686 120.400 -0.062 0.000 2.057 165 K HA -0.122 4.200 4.320 0.003 0.000 0.207 165 K C 2.082 178.699 176.600 0.028 0.000 1.049 165 K CA 1.283 57.582 56.287 0.020 0.000 0.931 165 K CB -0.539 31.970 32.500 0.015 0.000 0.714 165 K HN 0.211 nan 8.250 nan 0.000 0.440 166 E N 0.368 120.563 120.200 -0.007 0.000 2.265 166 E HA -0.149 4.203 4.350 0.003 0.000 0.196 166 E C 0.670 177.310 176.600 0.065 0.000 0.996 166 E CA 0.854 57.269 56.400 0.025 0.000 0.832 166 E CB -0.116 29.591 29.700 0.013 0.000 0.756 166 E HN 0.375 nan 8.360 nan 0.000 0.491 167 N N 0.090 118.823 118.700 0.056 0.000 2.171 167 N HA 0.100 4.842 4.740 0.003 0.000 0.212 167 N C 0.924 176.598 175.510 0.274 0.000 1.184 167 N CA 0.017 53.161 53.050 0.157 0.000 0.888 167 N CB 0.823 39.377 38.487 0.112 0.000 1.038 167 N HN -0.073 nan 8.380 nan 0.000 0.517 168 S N 1.041 116.900 115.700 0.265 0.000 2.493 168 S HA -0.075 4.397 4.470 0.003 0.000 0.243 168 S C 1.514 176.220 174.600 0.176 0.000 0.991 168 S CA 0.908 59.277 58.200 0.280 0.000 0.957 168 S CB -0.010 63.307 63.200 0.196 0.000 0.756 168 S HN 0.344 nan 8.310 nan 0.000 0.521 169 N N 0.489 119.284 118.700 0.158 0.000 2.220 169 N HA 0.100 4.842 4.740 0.003 0.000 0.195 169 N C -0.459 175.127 175.510 0.127 0.000 1.123 169 N CA 0.091 53.211 53.050 0.117 0.000 0.874 169 N CB 0.568 39.110 38.487 0.092 0.000 0.995 169 N HN 0.053 nan 8.380 nan 0.000 0.498 170 V N 0.799 120.819 119.914 0.178 0.000 2.472 170 V HA 0.309 4.430 4.120 0.003 0.000 0.290 170 V C 0.554 176.768 176.094 0.201 0.000 1.037 170 V CA -1.056 61.352 62.300 0.179 0.000 0.908 170 V CB 1.380 33.337 31.823 0.224 0.000 0.985 170 V HN 0.091 nan 8.190 nan 0.000 0.454 171 S N 3.106 118.878 115.700 0.120 0.000 2.546 171 S HA 0.398 4.869 4.470 0.003 0.000 0.290 171 S C 1.249 175.921 174.600 0.120 0.000 1.290 171 S CA 0.970 59.226 58.200 0.093 0.000 1.069 171 S CB -0.071 63.139 63.200 0.017 0.000 0.846 171 S HN 1.836 nan 8.310 nan 0.000 0.495 172 G N 3.478 112.392 108.800 0.190 0.000 2.253 172 G HA2 -0.198 3.764 3.960 0.003 0.000 0.209 172 G HA3 -0.198 3.764 3.960 0.003 0.000 0.209 172 G C 0.179 175.473 174.900 0.656 0.000 0.997 172 G CA 0.198 45.489 45.100 0.319 0.000 0.640 172 G HN 0.913 nan 8.290 nan 0.000 0.496 173 F N 1.458 121.599 119.950 0.318 0.000 2.895 173 F HA 0.505 5.034 4.527 0.003 0.000 0.334 173 F C 0.619 176.506 175.800 0.145 0.000 1.252 173 F CA -0.736 57.395 58.000 0.217 0.000 1.056 173 F CB 0.181 39.253 39.000 0.121 0.000 1.311 173 F HN 0.060 nan 8.300 nan 0.000 0.506 174 L N 3.448 124.741 121.223 0.116 0.000 2.483 174 L HA 0.156 4.498 4.340 0.003 0.000 0.276 174 L C -0.889 175.944 176.870 -0.061 0.000 1.213 174 L CA -1.139 53.723 54.840 0.038 0.000 0.843 174 L CB 0.283 42.385 42.059 0.071 0.000 1.107 174 L HN -0.042 nan 8.230 nan 0.000 0.487 175 P HA -0.114 nan 4.420 nan 0.000 0.220 175 P C 1.495 178.796 177.300 0.002 0.000 1.148 175 P CA 0.883 63.943 63.100 -0.068 0.000 0.803 175 P CB 0.128 31.805 31.700 -0.039 0.000 0.782 176 V N 0.862 120.798 119.914 0.037 0.000 2.343 176 V HA -0.208 3.914 4.120 0.003 0.000 0.247 176 V C 2.443 178.617 176.094 0.134 0.000 1.051 176 V CA 1.878 64.225 62.300 0.079 0.000 1.036 176 V CB -1.558 30.310 31.823 0.075 0.000 0.654 176 V HN 0.143 nan 8.190 nan 0.000 0.451 177 E N 0.253 120.535 120.200 0.136 0.000 2.107 177 E HA -0.129 4.223 4.350 0.003 0.000 0.191 177 E C 2.453 179.175 176.600 0.202 0.000 0.982 177 E CA 0.826 57.360 56.400 0.223 0.000 0.809 177 E CB -0.188 29.642 29.700 0.217 0.000 0.756 177 E HN 0.543 nan 8.360 nan 0.000 0.459 178 R N 0.681 121.243 120.500 0.103 0.000 2.115 178 R HA -0.029 4.312 4.340 0.003 0.000 0.230 178 R C 2.330 178.706 176.300 0.127 0.000 1.111 178 R CA 1.038 57.198 56.100 0.101 0.000 0.976 178 R CB -0.228 30.026 30.300 -0.077 0.000 0.870 178 R HN 0.096 nan 8.270 nan 0.000 0.445 179 A N 0.241 123.119 122.820 0.096 0.000 1.969 179 A HA -0.186 4.136 4.320 0.003 0.000 0.218 179 A C 1.846 179.470 177.584 0.067 0.000 1.169 179 A CA 0.916 52.999 52.037 0.076 0.000 0.635 179 A CB -0.705 18.335 19.000 0.066 0.000 0.810 179 A HN 0.598 nan 8.150 nan 0.000 0.445 180 W N 0.706 121.970 121.300 -0.060 0.000 2.388 180 W HA -0.122 4.539 4.660 0.002 0.000 0.294 180 W C 1.654 178.048 176.519 -0.209 0.000 1.212 180 W CA 1.786 59.049 57.345 -0.136 0.000 1.271 180 W CB -0.112 29.234 29.460 -0.191 0.000 1.126 180 W HN 0.291 nan 8.180 nan 0.000 0.535 181 I N 0.540 121.052 120.570 -0.097 0.000 2.315 181 I HA -0.292 3.879 4.170 0.003 0.000 0.248 181 I C 1.979 177.852 176.117 -0.406 0.000 1.117 181 I CA 1.511 62.591 61.300 -0.366 0.000 1.404 181 I CB -0.677 37.086 38.000 -0.395 0.000 1.071 181 I HN -0.072 nan 8.210 nan 0.000 0.419 182 D N 1.135 121.436 120.400 -0.164 0.000 2.117 182 D HA -0.221 4.421 4.640 0.003 0.000 0.197 182 D C 2.089 178.285 176.300 -0.173 0.000 0.987 182 D CA 1.327 55.292 54.000 -0.058 0.000 0.829 182 D CB -0.169 40.660 40.800 0.048 0.000 0.961 182 D HN 0.326 nan 8.370 nan 0.000 0.460 183 K N -0.260 119.990 120.400 -0.250 0.000 2.103 183 K HA -0.131 4.191 4.320 0.003 0.000 0.204 183 K C 2.134 178.520 176.600 -0.356 0.000 1.052 183 K CA 0.430 56.553 56.287 -0.273 0.000 0.945 183 K CB -0.172 32.161 32.500 -0.278 0.000 0.722 183 K HN -0.030 nan 8.250 nan 0.000 0.443 184 F N 2.129 121.574 119.950 -0.841 0.000 2.069 184 F HA -0.171 4.358 4.527 0.002 0.000 0.298 184 F C 1.710 177.268 175.800 -0.404 0.000 1.113 184 F CA 1.349 58.821 58.000 -0.879 0.000 1.214 184 F CB -0.470 37.602 39.000 -1.546 0.000 0.978 184 F HN -0.034 nan 8.300 nan 0.000 0.474 185 I N 0.204 120.423 120.570 -0.585 0.000 2.179 185 I HA -0.284 3.888 4.170 0.003 0.000 0.242 185 I C 2.335 178.319 176.117 -0.222 0.000 1.088 185 I CA 1.833 62.893 61.300 -0.400 0.000 1.357 185 I CB -0.618 37.255 38.000 -0.212 0.000 1.051 185 I HN 0.124 nan 8.210 nan 0.000 0.409 186 E N 1.288 121.381 120.200 -0.179 0.000 2.273 186 E HA -0.214 4.137 4.350 0.003 0.000 0.198 186 E C 1.473 178.005 176.600 -0.114 0.000 1.002 186 E CA 1.168 57.494 56.400 -0.124 0.000 0.828 186 E CB -0.223 29.413 29.700 -0.107 0.000 0.747 186 E HN 0.427 nan 8.360 nan 0.000 0.491 187 N N -0.853 117.788 118.700 -0.098 0.000 2.383 187 N HA 0.039 4.781 4.740 0.003 0.000 0.192 187 N C 0.164 175.561 175.510 -0.190 0.000 1.141 187 N CA 0.642 53.665 53.050 -0.045 0.000 0.851 187 N CB 0.629 39.178 38.487 0.104 0.000 0.976 187 N HN 0.257 nan 8.380 nan 0.000 0.465 188 G N 0.733 109.373 108.800 -0.266 0.000 2.215 188 G HA2 -0.215 3.747 3.960 0.003 0.000 0.198 188 G HA3 -0.215 3.747 3.960 0.003 0.000 0.198 188 G C -0.859 173.649 174.900 -0.654 0.000 1.047 188 G CA -0.483 44.362 45.100 -0.425 0.000 0.747 188 G HN 0.297 nan 8.290 nan 0.000 0.495 189 Y N -1.555 118.586 120.300 -0.264 0.000 2.536 189 Y HA 0.685 5.236 4.550 0.003 0.000 0.347 189 Y C 0.206 176.012 175.900 -0.157 0.000 1.000 189 Y CA -1.316 56.622 58.100 -0.270 0.000 1.051 189 Y CB 2.521 40.572 38.460 -0.681 0.000 1.259 189 Y HN 0.160 nan 8.280 nan 0.000 0.468 190 V N 1.500 121.537 119.914 0.206 0.000 2.531 190 V HA 0.192 4.314 4.120 0.003 0.000 0.301 190 V C -0.874 175.267 176.094 0.078 0.000 1.034 190 V CA -1.000 61.373 62.300 0.122 0.000 0.865 190 V CB 1.806 33.653 31.823 0.040 0.000 0.995 190 V HN 0.716 nan 8.190 nan 0.000 0.424 191 D N 3.582 123.907 120.400 -0.124 0.000 2.348 191 D HA 0.046 4.688 4.640 0.003 0.000 0.259 191 D C 1.587 177.799 176.300 -0.146 0.000 1.296 191 D CA 0.633 54.338 54.000 -0.491 0.000 0.931 191 D CB 1.439 42.081 40.800 -0.264 0.000 1.067 191 D HN 0.793 nan 8.370 nan 0.000 0.503 192 T N 1.733 116.258 114.554 -0.049 0.000 2.684 192 T HA -0.256 4.096 4.350 0.003 0.000 0.267 192 T C 1.930 176.757 174.700 0.211 0.000 1.036 192 T CA 0.684 62.858 62.100 0.124 0.000 1.148 192 T CB -0.696 68.333 68.868 0.270 0.000 0.863 192 T HN 0.387 nan 8.240 nan 0.000 0.436 193 F N 2.765 122.789 119.950 0.123 0.000 2.154 193 F HA -0.029 4.500 4.527 0.002 0.000 0.301 193 F C 2.235 178.104 175.800 0.115 0.000 1.087 193 F CA 1.119 59.226 58.000 0.179 0.000 1.274 193 F CB -0.188 38.869 39.000 0.095 0.000 1.009 193 F HN -0.047 nan 8.300 nan 0.000 0.485 194 R N 0.045 120.554 120.500 0.014 0.000 2.323 194 R HA 0.018 4.359 4.340 0.003 0.000 0.198 194 R C 1.809 177.978 176.300 -0.217 0.000 0.988 194 R CA 0.597 56.634 56.100 -0.105 0.000 1.041 194 R CB -0.959 29.357 30.300 0.026 0.000 0.926 194 R HN 0.442 nan 8.270 nan 0.000 0.476 195 M N -1.352 118.038 119.600 -0.351 0.000 2.447 195 M HA 0.051 4.533 4.480 0.003 0.000 0.264 195 M C 0.590 176.412 176.300 -0.797 0.000 1.095 195 M CA 1.347 56.259 55.300 -0.646 0.000 1.125 195 M CB 0.125 32.128 32.600 -0.994 0.000 1.389 195 M HN -0.029 nan 8.290 nan 0.000 0.459 196 F N -1.523 118.314 119.950 -0.188 0.000 2.667 196 F HA 0.266 4.796 4.527 0.004 0.000 0.288 196 F C 0.840 176.474 175.800 -0.276 0.000 1.086 196 F CA -0.323 57.560 58.000 -0.195 0.000 1.297 196 F CB 0.242 39.152 39.000 -0.149 0.000 1.059 196 F HN -0.027 nan 8.300 nan 0.000 0.624 197 N N 0.262 118.761 118.700 -0.336 0.000 2.399 197 N HA 0.147 4.889 4.740 0.003 0.000 0.284 197 N C -0.074 175.243 175.510 -0.322 0.000 1.025 197 N CA 0.245 53.050 53.050 -0.408 0.000 0.885 197 N CB 1.716 39.756 38.487 -0.744 0.000 1.339 197 N HN 0.037 nan 8.380 nan 0.000 0.487 198 S N 0.821 116.435 115.700 -0.144 0.000 2.559 198 S HA 0.185 4.656 4.470 0.003 0.000 0.226 198 S C -0.135 174.453 174.600 -0.019 0.000 1.000 198 S CA -0.483 57.676 58.200 -0.069 0.000 0.948 198 S CB 0.206 63.373 63.200 -0.056 0.000 0.870 198 S HN 0.422 nan 8.310 nan 0.000 0.497 199 D N 4.610 125.002 120.400 -0.013 0.000 2.399 199 D HA 0.318 4.959 4.640 0.003 0.000 0.241 199 D C -2.125 174.190 176.300 0.024 0.000 1.133 199 D CA -1.226 52.780 54.000 0.010 0.000 0.890 199 D CB 0.466 41.276 40.800 0.016 0.000 1.201 199 D HN 0.227 nan 8.370 nan 0.000 0.432 200 P HA 0.207 nan 4.420 nan 0.000 0.277 200 P C 0.645 177.871 177.300 -0.124 0.000 1.271 200 P CA -0.318 62.768 63.100 -0.024 0.000 0.795 200 P CB 0.665 32.372 31.700 0.011 0.000 1.101 201 G N -0.963 107.642 108.800 -0.325 0.000 2.148 201 G HA2 -0.167 3.795 3.960 0.003 0.000 0.254 201 G HA3 -0.167 3.795 3.960 0.003 0.000 0.254 201 G C -0.083 174.294 174.900 -0.872 0.000 0.981 201 G CA -0.195 44.532 45.100 -0.623 0.000 0.670 201 G HN 0.567 nan 8.290 nan 0.000 0.528 202 Q N 0.119 119.474 119.800 -0.741 0.000 2.421 202 Q HA 0.612 4.954 4.340 0.003 0.000 0.242 202 Q C -0.400 175.311 176.000 -0.482 0.000 1.024 202 Q CA -0.071 55.502 55.803 -0.384 0.000 0.891 202 Q CB 0.402 29.174 28.738 0.057 0.000 1.222 202 Q HN 0.630 nan 8.270 nan 0.000 0.483 203 Y N -0.709 119.571 120.300 -0.035 0.000 2.576 203 Y HA 0.387 4.938 4.550 0.002 0.000 0.346 203 Y C 1.295 176.920 175.900 -0.459 0.000 1.018 203 Y CA -0.973 56.966 58.100 -0.269 0.000 1.050 203 Y CB 2.073 40.300 38.460 -0.388 0.000 1.280 203 Y HN 0.486 nan 8.280 nan 0.000 0.474 204 T N -3.702 110.601 114.554 -0.417 0.000 2.958 204 T HA 0.102 4.453 4.350 0.003 0.000 0.256 204 T C -0.609 173.810 174.700 -0.468 0.000 0.983 204 T CA -0.158 61.741 62.100 -0.335 0.000 0.924 204 T CB 0.274 69.102 68.868 -0.067 0.000 1.136 204 T HN 0.609 nan 8.240 nan 0.000 0.506 205 W N 0.854 121.571 121.300 -0.971 0.000 2.883 205 W HA 0.634 5.296 4.660 0.003 0.000 0.335 205 W C -2.302 173.664 176.519 -0.922 0.000 1.083 205 W CA -1.299 55.536 57.345 -0.849 0.000 1.233 205 W CB 1.341 30.317 29.460 -0.808 0.000 1.412 205 W HN 0.060 nan 8.180 nan 0.000 0.490 206 W N 4.454 125.120 121.300 -1.057 0.000 3.022 206 W HA 0.345 5.007 4.660 0.004 0.000 0.335 206 W C -0.080 175.382 176.519 -1.761 0.000 1.133 206 W CA -1.230 55.467 57.345 -1.080 0.000 1.219 206 W CB 1.882 31.047 29.460 -0.492 0.000 1.409 206 W HN 0.287 nan 8.180 nan 0.000 0.507 207 S N 1.233 116.175 115.700 -1.263 0.000 2.558 207 S HA -0.022 4.449 4.470 0.003 0.000 0.288 207 S C 0.786 175.169 174.600 -0.362 0.000 1.318 207 S CA 0.261 57.994 58.200 -0.779 0.000 1.056 207 S CB 0.363 63.419 63.200 -0.241 0.000 0.853 207 S HN 0.425 nan 8.310 nan 0.000 0.505 208 Y N 2.814 122.996 120.300 -0.197 0.000 2.439 208 Y HA 0.045 4.597 4.550 0.002 0.000 0.292 208 Y C 1.442 177.305 175.900 -0.062 0.000 1.130 208 Y CA 0.318 58.356 58.100 -0.103 0.000 1.254 208 Y CB 0.254 38.684 38.460 -0.049 0.000 1.000 208 Y HN 0.476 nan 8.280 nan 0.000 0.554 209 R N 0.504 121.070 120.500 0.111 0.000 2.410 209 R HA 0.123 4.465 4.340 0.003 0.000 0.288 209 R C 0.797 177.123 176.300 0.043 0.000 1.051 209 R CA 0.742 56.885 56.100 0.072 0.000 1.021 209 R CB 0.663 31.006 30.300 0.072 0.000 1.032 209 R HN 0.278 nan 8.270 nan 0.000 0.481 210 T N -0.347 114.228 114.554 0.034 0.000 4.358 210 T HA -0.252 4.099 4.350 0.003 0.000 0.326 210 T C -0.014 174.696 174.700 0.015 0.000 0.793 210 T CA 0.942 63.056 62.100 0.025 0.000 1.973 210 T CB -1.747 67.139 68.868 0.030 0.000 1.915 210 T HN 1.020 nan 8.240 nan 0.000 0.920 211 R N -1.943 118.562 120.500 0.010 0.000 3.502 211 R HA -0.195 4.146 4.340 0.003 0.000 0.266 211 R C 1.764 178.050 176.300 -0.024 0.000 1.077 211 R CA 1.002 57.097 56.100 -0.009 0.000 0.718 211 R CB -2.253 28.038 30.300 -0.014 0.000 1.120 211 R HN 1.058 nan 8.270 nan 0.000 0.457 212 A N 0.688 123.500 122.820 -0.015 0.000 1.933 212 A HA -0.180 4.141 4.320 0.003 0.000 0.218 212 A C 2.110 179.687 177.584 -0.012 0.000 1.175 212 A CA 1.597 53.642 52.037 0.012 0.000 0.628 212 A CB -0.371 18.639 19.000 0.017 0.000 0.814 212 A HN 0.486 nan 8.150 nan 0.000 0.444 213 R N 0.229 120.631 120.500 -0.163 0.000 2.073 213 R HA -0.195 4.147 4.340 0.003 0.000 0.234 213 R C 2.222 178.243 176.300 -0.466 0.000 1.134 213 R CA 1.909 57.638 56.100 -0.619 0.000 0.952 213 R CB -0.286 29.613 30.300 -0.668 0.000 0.850 213 R HN 0.772 nan 8.270 nan 0.000 0.433 214 E N -0.078 119.975 120.200 -0.245 0.000 2.358 214 E HA -0.161 4.191 4.350 0.003 0.000 0.195 214 E C 1.427 177.976 176.600 -0.085 0.000 1.010 214 E CA 0.621 56.923 56.400 -0.163 0.000 0.856 214 E CB 0.102 29.734 29.700 -0.113 0.000 0.795 214 E HN 0.302 nan 8.360 nan 0.000 0.504 215 R N 0.467 120.938 120.500 -0.048 0.000 2.310 215 R HA 0.064 4.406 4.340 0.003 0.000 0.202 215 R C 0.228 176.567 176.300 0.065 0.000 0.933 215 R CA 0.472 56.578 56.100 0.010 0.000 1.054 215 R CB -0.238 30.076 30.300 0.023 0.000 0.985 215 R HN 0.147 nan 8.270 nan 0.000 0.489 216 N N 0.152 118.889 118.700 0.062 0.000 2.727 216 N HA -0.161 4.581 4.740 0.003 0.000 0.249 216 N C -1.409 174.351 175.510 0.415 0.000 1.048 216 N CA 0.418 53.631 53.050 0.272 0.000 0.714 216 N CB -0.647 37.995 38.487 0.258 0.000 0.959 216 N HN -0.053 nan 8.380 nan 0.000 0.544 217 V N 0.453 120.547 119.914 0.300 0.000 2.270 217 V HA 0.736 4.857 4.120 0.003 0.000 0.263 217 V C 1.271 177.424 176.094 0.097 0.000 1.066 217 V CA 0.246 62.624 62.300 0.130 0.000 0.857 217 V CB 0.725 32.595 31.823 0.079 0.000 1.099 217 V HN 0.465 nan 8.190 nan 0.000 0.476 218 G N 2.746 111.318 108.800 -0.379 0.000 3.086 218 G HA2 0.729 4.691 3.960 0.003 0.000 0.282 218 G HA3 0.729 4.691 3.960 0.003 0.000 0.282 218 G C -2.257 172.151 174.900 -0.819 0.000 1.343 218 G CA -0.633 44.110 45.100 -0.595 0.000 0.895 218 G HN 0.375 nan 8.290 nan 0.000 0.557 219 W N -0.666 120.231 121.300 -0.670 0.000 2.936 219 W HA 0.675 5.336 4.660 0.002 0.000 0.338 219 W C 0.037 176.476 176.519 -0.134 0.000 1.121 219 W CA -1.146 56.020 57.345 -0.298 0.000 1.209 219 W CB 1.749 31.164 29.460 -0.074 0.000 1.420 219 W HN 0.423 nan 8.180 nan 0.000 0.516 220 R N 2.633 123.268 120.500 0.224 0.000 2.205 220 R HA 0.401 4.743 4.340 0.003 0.000 0.342 220 R C 0.243 176.568 176.300 0.042 0.000 1.058 220 R CA 0.083 56.190 56.100 0.012 0.000 0.904 220 R CB 0.063 30.292 30.300 -0.119 0.000 1.089 220 R HN 0.739 nan 8.270 nan 0.000 0.471 221 L N 2.146 123.413 121.223 0.073 0.000 2.749 221 L HA 0.270 4.611 4.340 0.003 0.000 0.242 221 L C -0.210 176.894 176.870 0.389 0.000 1.103 221 L CA 0.005 55.024 54.840 0.299 0.000 0.906 221 L CB 0.525 42.729 42.059 0.241 0.000 1.228 221 L HN 0.487 nan 8.230 nan 0.000 0.517 222 D N 0.287 120.762 120.400 0.125 0.000 2.303 222 D HA 0.427 5.069 4.640 0.003 0.000 0.236 222 D C -1.211 175.089 176.300 -0.000 0.000 1.068 222 D CA -0.074 54.053 54.000 0.212 0.000 0.830 222 D CB 1.681 42.577 40.800 0.161 0.000 1.109 222 D HN -0.124 nan 8.370 nan 0.000 0.496 223 Y N 0.470 120.882 120.300 0.187 0.000 2.536 223 Y HA 0.440 4.991 4.550 0.003 0.000 0.347 223 Y C -0.368 175.582 175.900 0.084 0.000 1.000 223 Y CA -1.201 56.927 58.100 0.047 0.000 1.051 223 Y CB 1.403 39.752 38.460 -0.186 0.000 1.259 223 Y HN 0.227 nan 8.280 nan 0.000 0.468 224 F N 2.322 122.416 119.950 0.240 0.000 2.388 224 F HA 0.517 5.046 4.527 0.002 0.000 0.358 224 F C -0.880 175.008 175.800 0.146 0.000 1.122 224 F CA -0.567 57.600 58.000 0.278 0.000 1.056 224 F CB 0.598 39.725 39.000 0.213 0.000 1.155 224 F HN 0.271 nan 8.300 nan 0.000 0.461 225 F N 3.235 123.488 119.950 0.505 0.000 2.492 225 F HA 0.709 5.238 4.527 0.003 0.000 0.327 225 F C -0.153 175.902 175.800 0.424 0.000 1.079 225 F CA -0.979 57.254 58.000 0.388 0.000 0.967 225 F CB 1.862 41.085 39.000 0.372 0.000 1.169 225 F HN 0.186 nan 8.300 nan 0.000 0.472 226 V N 0.236 120.477 119.914 0.545 0.000 3.040 226 V HA 0.563 4.684 4.120 0.003 0.000 0.312 226 V C -0.733 175.624 176.094 0.439 0.000 1.115 226 V CA -1.220 61.379 62.300 0.497 0.000 0.998 226 V CB 1.747 33.858 31.823 0.481 0.000 1.042 226 V HN 0.791 nan 8.190 nan 0.000 0.433 227 N N 1.426 120.353 118.700 0.379 0.000 2.453 227 N HA 0.067 4.808 4.740 0.003 0.000 0.253 227 N C 0.625 176.173 175.510 0.063 0.000 1.252 227 N CA -0.151 52.941 53.050 0.069 0.000 0.917 227 N CB 1.008 39.482 38.487 -0.022 0.000 1.117 227 N HN 0.833 nan 8.380 nan 0.000 0.442 228 E N 1.402 121.548 120.200 -0.089 0.000 2.049 228 E HA -0.234 4.117 4.350 0.003 0.000 0.198 228 E C 1.167 177.782 176.600 0.025 0.000 1.007 228 E CA 1.758 58.133 56.400 -0.042 0.000 0.809 228 E CB -0.115 29.522 29.700 -0.104 0.000 0.749 228 E HN 0.662 nan 8.360 nan 0.000 0.450 229 E N -0.382 119.840 120.200 0.037 0.000 2.219 229 E HA -0.167 4.185 4.350 0.003 0.000 0.198 229 E C 1.545 178.247 176.600 0.170 0.000 0.998 229 E CA 0.762 57.211 56.400 0.082 0.000 0.818 229 E CB -0.276 29.473 29.700 0.080 0.000 0.741 229 E HN 0.198 nan 8.360 nan 0.000 0.477 230 F N 0.981 120.950 119.950 0.033 0.000 2.746 230 F HA 0.161 4.689 4.527 0.002 0.000 0.297 230 F C 1.673 177.507 175.800 0.057 0.000 1.113 230 F CA 0.148 58.186 58.000 0.063 0.000 1.367 230 F CB 0.216 39.276 39.000 0.101 0.000 1.111 230 F HN -0.118 nan 8.300 nan 0.000 0.590 231 K N -0.294 120.134 120.400 0.047 0.000 2.152 231 K HA -0.084 4.237 4.320 0.003 0.000 0.206 231 K C 2.085 178.623 176.600 -0.103 0.000 1.048 231 K CA 1.619 57.894 56.287 -0.021 0.000 0.933 231 K CB -1.225 31.277 32.500 0.003 0.000 0.721 231 K HN 0.253 nan 8.250 nan 0.000 0.447 232 G N 1.163 109.896 108.800 -0.111 0.000 2.535 232 G HA2 -0.197 3.765 3.960 0.003 0.000 0.218 232 G HA3 -0.197 3.765 3.960 0.003 0.000 0.218 232 G C 1.170 175.977 174.900 -0.155 0.000 1.122 232 G CA 0.467 45.507 45.100 -0.101 0.000 0.769 232 G HN 0.282 nan 8.290 nan 0.000 0.549 233 K N -0.279 119.921 120.400 -0.333 0.000 2.361 233 K HA 0.146 4.467 4.320 0.003 0.000 0.196 233 K C 1.047 177.485 176.600 -0.270 0.000 1.039 233 K CA -0.083 55.964 56.287 -0.401 0.000 1.001 233 K CB 0.530 32.523 32.500 -0.844 0.000 0.795 233 K HN 0.250 nan 8.250 nan 0.000 0.495 234 V N 0.120 119.931 119.914 -0.172 0.000 2.427 234 V HA 0.177 4.298 4.120 0.003 0.000 0.268 234 V C 0.657 176.811 176.094 0.099 0.000 1.046 234 V CA -0.400 61.898 62.300 -0.002 0.000 0.970 234 V CB 1.375 33.269 31.823 0.117 0.000 1.001 234 V HN -0.014 nan 8.190 nan 0.000 0.476 235 K N 4.949 125.349 120.400 0.000 0.000 2.098 235 K HA 0.129 4.450 4.320 0.003 0.000 0.203 235 K C 0.843 177.242 176.600 -0.335 0.000 1.051 235 K CA 1.361 57.607 56.287 -0.069 0.000 0.957 235 K CB -0.075 32.366 32.500 -0.099 0.000 0.738 235 K HN 0.977 nan 8.250 nan 0.000 0.447 236 R N -1.551 118.729 120.500 -0.367 0.000 2.692 236 R HA 0.477 4.819 4.340 0.003 0.000 0.269 236 R C -1.179 175.061 176.300 -0.100 0.000 1.030 236 R CA -0.638 55.018 56.100 -0.739 0.000 0.882 236 R CB 1.369 31.315 30.300 -0.591 0.000 1.250 236 R HN -0.146 nan 8.270 nan 0.000 0.465 237 S N 1.517 117.227 115.700 0.016 0.000 2.789 237 S HA 0.581 5.052 4.470 0.003 0.000 0.286 237 S C -1.574 173.399 174.600 0.621 0.000 1.153 237 S CA -0.711 57.730 58.200 0.402 0.000 1.084 237 S CB 0.290 63.784 63.200 0.490 0.000 1.036 237 S HN 0.609 nan 8.310 nan 0.000 0.484 238 W N 4.413 125.845 121.300 0.220 0.000 2.992 238 W HA 0.843 5.504 4.660 0.002 0.000 0.342 238 W C -1.772 174.860 176.519 0.189 0.000 1.176 238 W CA -1.316 56.195 57.345 0.277 0.000 1.118 238 W CB 0.666 30.204 29.460 0.130 0.000 1.457 238 W HN 0.370 nan 8.180 nan 0.000 0.573 239 I N 2.621 123.301 120.570 0.184 0.000 2.354 239 I HA 0.186 4.358 4.170 0.003 0.000 0.292 239 I C -0.467 175.709 176.117 0.098 0.000 0.989 239 I CA -1.084 60.201 61.300 -0.025 0.000 1.188 239 I CB 1.419 39.366 38.000 -0.087 0.000 1.342 239 I HN 0.296 nan 8.210 nan 0.000 0.457 240 L N 6.052 127.268 121.223 -0.010 0.000 2.480 240 L HA 0.167 4.509 4.340 0.003 0.000 0.243 240 L C 1.511 178.405 176.870 0.041 0.000 1.315 240 L CA 0.454 55.337 54.840 0.072 0.000 1.231 240 L CB -0.197 41.872 42.059 0.018 0.000 1.444 240 L HN 0.610 nan 8.230 nan 0.000 0.409 241 S N -0.448 115.317 115.700 0.108 0.000 2.402 241 S HA -0.175 4.296 4.470 0.003 0.000 0.233 241 S C 1.151 175.750 174.600 -0.003 0.000 1.030 241 S CA 1.439 59.704 58.200 0.109 0.000 1.003 241 S CB -0.087 63.187 63.200 0.123 0.000 0.813 241 S HN 0.601 nan 8.310 nan 0.000 0.477 242 D N 0.832 121.235 120.400 0.005 0.000 2.339 242 D HA 0.125 4.766 4.640 0.003 0.000 0.217 242 D C 0.010 176.285 176.300 -0.042 0.000 1.050 242 D CA 0.172 54.160 54.000 -0.020 0.000 0.856 242 D CB 0.092 40.906 40.800 0.022 0.000 0.922 242 D HN 0.206 nan 8.370 nan 0.000 0.518 243 V N 2.648 122.499 119.914 -0.104 0.000 2.455 243 V HA 0.172 4.294 4.120 0.003 0.000 0.273 243 V C 0.593 176.583 176.094 -0.173 0.000 1.045 243 V CA -0.081 62.069 62.300 -0.249 0.000 0.976 243 V CB 1.057 32.484 31.823 -0.660 0.000 0.993 243 V HN -0.024 nan 8.190 nan 0.000 0.475 244 M N 2.666 122.235 119.600 -0.051 0.000 2.852 244 M HA 0.727 5.209 4.480 0.003 0.000 0.301 244 M C 1.148 177.586 176.300 0.230 0.000 1.229 244 M CA 0.088 55.436 55.300 0.080 0.000 0.832 244 M CB 1.373 34.002 32.600 0.048 0.000 1.726 244 M HN 0.790 nan 8.290 nan 0.000 0.497 245 G N 0.217 109.162 108.800 0.243 0.000 2.336 245 G HA2 -0.155 3.806 3.960 0.003 0.000 0.194 245 G HA3 -0.155 3.806 3.960 0.003 0.000 0.194 245 G C 0.052 175.084 174.900 0.220 0.000 0.999 245 G CA 0.286 45.529 45.100 0.239 0.000 0.669 245 G HN 0.898 nan 8.290 nan 0.000 0.482 246 S N -0.216 115.665 115.700 0.302 0.000 2.651 246 S HA 0.534 5.006 4.470 0.003 0.000 0.279 246 S C 0.671 175.387 174.600 0.192 0.000 1.148 246 S CA 0.705 59.054 58.200 0.247 0.000 0.837 246 S CB 1.576 64.847 63.200 0.119 0.000 1.138 246 S HN 0.367 nan 8.310 nan 0.000 0.478 247 D N 0.226 120.610 120.400 -0.026 0.000 2.347 247 D HA -0.008 4.634 4.640 0.003 0.000 0.215 247 D C 0.245 176.487 176.300 -0.097 0.000 0.976 247 D CA 0.905 54.652 54.000 -0.423 0.000 0.884 247 D CB -0.430 39.915 40.800 -0.758 0.000 0.915 247 D HN 0.550 nan 8.370 nan 0.000 0.526 248 H N -0.106 119.121 119.070 0.261 0.000 2.499 248 H HA 0.380 4.937 4.556 0.002 0.000 0.340 248 H C 0.246 175.891 175.328 0.527 0.000 1.148 248 H CA -0.873 55.404 56.048 0.383 0.000 1.215 248 H CB 2.012 31.988 29.762 0.357 0.000 1.529 248 H HN 0.203 nan 8.280 nan 0.000 0.510 249 C N 1.930 121.538 119.300 0.514 0.000 2.349 249 C HA 0.618 5.080 4.460 0.003 0.000 0.361 249 C C -2.484 172.439 174.990 -0.112 0.000 1.189 249 C CA -2.398 56.727 59.018 0.179 0.000 2.155 249 C CB 1.644 29.520 27.740 0.227 0.000 2.336 249 C HN 0.477 nan 8.230 nan 0.000 0.540 250 P HA 0.466 nan 4.420 nan 0.000 0.274 250 P C -0.559 176.630 177.300 -0.186 0.000 1.246 250 P CA -0.205 62.604 63.100 -0.486 0.000 0.795 250 P CB 0.351 31.618 31.700 -0.720 0.000 1.006 251 I N -2.662 117.862 120.570 -0.076 0.000 2.785 251 I HA 0.864 5.036 4.170 0.003 0.000 0.302 251 I C -0.283 175.731 176.117 -0.173 0.000 1.069 251 I CA -1.121 60.104 61.300 -0.125 0.000 1.045 251 I CB 2.468 40.480 38.000 0.020 0.000 1.236 251 I HN 0.287 nan 8.210 nan 0.000 0.429 252 G N 4.201 112.530 108.800 -0.784 0.000 2.448 252 G HA2 0.677 4.638 3.960 0.003 0.000 0.324 252 G HA3 0.677 4.638 3.960 0.003 0.000 0.324 252 G C -1.755 172.522 174.900 -1.038 0.000 1.203 252 G CA -0.633 43.645 45.100 -1.371 0.000 0.954 252 G HN 0.589 nan 8.290 nan 0.000 0.480 253 L N 0.399 121.132 121.223 -0.817 0.000 2.386 253 L HA 0.633 4.975 4.340 0.003 0.000 0.271 253 L C -0.500 176.346 176.870 -0.041 0.000 0.993 253 L CA -0.554 53.951 54.840 -0.559 0.000 0.819 253 L CB 2.250 43.503 42.059 -1.343 0.000 1.294 253 L HN 0.569 nan 8.230 nan 0.000 0.414 254 E N 5.075 125.353 120.200 0.131 0.000 2.199 254 E HA 0.540 4.891 4.350 0.003 0.000 0.265 254 E C -1.251 175.344 176.600 -0.008 0.000 0.882 254 E CA -0.564 55.884 56.400 0.080 0.000 0.759 254 E CB 2.194 31.933 29.700 0.064 0.000 1.148 254 E HN 0.592 nan 8.360 nan 0.000 0.412 255 I N -0.564 119.996 120.570 -0.018 0.000 2.603 255 I HA 0.521 4.693 4.170 0.003 0.000 0.300 255 I C -0.361 175.747 176.117 -0.014 0.000 1.017 255 I CA -0.834 60.441 61.300 -0.043 0.000 1.098 255 I CB 2.034 39.999 38.000 -0.058 0.000 1.279 255 I HN 0.287 nan 8.210 nan 0.000 0.437 256 E N 6.298 126.474 120.200 -0.039 0.000 2.133 256 E HA 0.454 4.806 4.350 0.003 0.000 0.274 256 E C -1.482 175.124 176.600 0.011 0.000 0.930 256 E CA -0.581 55.814 56.400 -0.008 0.000 0.770 256 E CB 1.605 31.292 29.700 -0.022 0.000 1.104 256 E HN 0.764 nan 8.360 nan 0.000 0.403 257 L N 0.000 121.268 121.223 0.076 0.000 2.949 257 L HA 0.000 4.342 4.340 0.003 0.000 0.249 257 L CA 0.000 54.920 54.840 0.134 0.000 0.813 257 L CB 0.000 42.183 42.059 0.207 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502