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 2pse_1_A DATA FIRST_RESID 4 DATA SEQUENCE KVYDPEQRKR MITGPQWWAR CKQMNVLDSF INYYDSEKHA ENAVIFLHGN DATA SEQUENCE ATSSYLWRHV VPHIEPVARC IIPDLIGMGK SGKSGNGSYR LLDHYKYLTA DATA SEQUENCE WFELLNLPKK IIFVGHDWGA ALAFHYAYEH QDRIKAIVHM ESVVDVIESW DATA SEQUENCE DEWPDIEEDI ALIKSEEGEK MVLENNFFVE TVLPSKIMRK LEPEEFAAYL DATA SEQUENCE EPFKEKGEVR RPTLSWPREI PLVKGGKPDV VQIVRNYNAY LRASDDLPKL DATA SEQUENCE FIESDPGFFS NAIVEGAKKF PNTEFVKVKG LHFLQEDAPD EMGKYIKSFV DATA SEQUENCE ERVLK 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.494 176.600 -0.177 0.000 0.988 4 K CA 0.000 56.216 56.287 -0.118 0.000 0.838 4 K CB 0.000 32.427 32.500 -0.122 0.000 1.064 5 V N -1.198 118.619 119.914 -0.161 0.000 3.103 5 V HA 0.601 4.721 4.120 -0.000 0.000 0.318 5 V C -0.405 175.582 176.094 -0.178 0.000 1.114 5 V CA -1.094 61.081 62.300 -0.208 0.000 1.020 5 V CB 0.759 32.522 31.823 -0.100 0.000 1.085 5 V HN 0.510 nan 8.190 nan 0.000 0.446 6 Y N 0.439 120.723 120.300 -0.028 0.000 2.411 6 Y HA 0.313 4.863 4.550 0.000 0.000 0.333 6 Y C 0.887 176.768 175.900 -0.032 0.000 1.186 6 Y CA -0.140 57.943 58.100 -0.028 0.000 1.381 6 Y CB 0.082 38.527 38.460 -0.024 0.000 1.273 6 Y HN 0.771 nan 8.280 nan 0.000 0.546 7 D N 4.530 125.008 120.400 0.130 0.000 2.434 7 D HA 0.011 4.651 4.640 -0.000 0.000 0.252 7 D C -1.659 174.671 176.300 0.050 0.000 1.185 7 D CA -1.330 52.702 54.000 0.052 0.000 0.886 7 D CB 1.321 42.124 40.800 0.006 0.000 1.148 7 D HN 0.311 nan 8.370 nan 0.000 0.483 8 P HA -0.162 nan 4.420 nan 0.000 0.217 8 P C 0.704 177.995 177.300 -0.015 0.000 1.151 8 P CA 1.244 64.352 63.100 0.014 0.000 0.849 8 P CB 0.074 31.778 31.700 0.007 0.000 0.787 9 E N -0.980 119.204 120.200 -0.026 0.000 2.444 9 E HA -0.013 4.337 4.350 -0.000 0.000 0.191 9 E C 1.577 178.142 176.600 -0.059 0.000 1.041 9 E CA -0.071 56.305 56.400 -0.041 0.000 0.883 9 E CB -0.116 29.561 29.700 -0.039 0.000 1.024 9 E HN 0.081 nan 8.360 nan 0.000 0.470 10 Q N 1.980 121.744 119.800 -0.060 0.000 2.137 10 Q HA 0.012 4.352 4.340 -0.000 0.000 0.198 10 Q C 1.961 177.914 176.000 -0.079 0.000 0.960 10 Q CA 1.380 57.135 55.803 -0.081 0.000 0.847 10 Q CB 0.067 28.770 28.738 -0.057 0.000 0.915 10 Q HN 0.249 nan 8.270 nan 0.000 0.448 11 R N 0.085 120.534 120.500 -0.085 0.000 2.096 11 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 11 R C 2.211 178.477 176.300 -0.058 0.000 1.127 11 R CA 1.439 57.489 56.100 -0.084 0.000 0.968 11 R CB -0.167 30.066 30.300 -0.111 0.000 0.861 11 R HN 0.203 nan 8.270 nan 0.000 0.440 12 K N 0.533 120.901 120.400 -0.054 0.000 2.077 12 K HA -0.240 4.080 4.320 -0.000 0.000 0.213 12 K C 2.098 178.678 176.600 -0.033 0.000 1.051 12 K CA 2.263 58.525 56.287 -0.041 0.000 0.929 12 K CB -0.119 32.357 32.500 -0.040 0.000 0.715 12 K HN 0.286 nan 8.250 nan 0.000 0.451 13 R N 0.012 120.488 120.500 -0.040 0.000 2.335 13 R HA 0.213 4.553 4.340 -0.000 0.000 0.210 13 R C 0.689 177.012 176.300 0.039 0.000 0.892 13 R CA -0.172 55.918 56.100 -0.016 0.000 1.048 13 R CB -0.123 30.145 30.300 -0.053 0.000 1.067 13 R HN -0.000 nan 8.270 nan 0.000 0.524 14 M N 2.247 121.853 119.600 0.010 0.000 2.234 14 M HA -0.069 4.410 4.480 -0.000 0.000 0.409 14 M C -0.918 175.402 176.300 0.034 0.000 1.378 14 M CA 1.006 56.329 55.300 0.039 0.000 0.815 14 M CB 0.383 32.981 32.600 -0.004 0.000 1.971 14 M HN 0.223 nan 8.290 nan 0.000 0.506 15 I N 5.720 126.292 120.570 0.003 0.000 2.312 15 I HA 0.229 4.399 4.170 -0.000 0.000 0.290 15 I C 0.628 176.738 176.117 -0.011 0.000 1.008 15 I CA -0.467 60.797 61.300 -0.062 0.000 1.226 15 I CB 1.531 39.407 38.000 -0.207 0.000 1.371 15 I HN 0.675 nan 8.210 nan 0.000 0.468 16 T N 1.907 116.451 114.554 -0.018 0.000 2.882 16 T HA 0.284 4.634 4.350 -0.000 0.000 0.287 16 T C 1.473 176.026 174.700 -0.245 0.000 1.014 16 T CA -0.173 61.875 62.100 -0.086 0.000 1.049 16 T CB 1.577 70.379 68.868 -0.111 0.000 1.001 16 T HN 0.708 nan 8.240 nan 0.000 0.525 17 G N 1.812 110.195 108.800 -0.694 0.000 2.529 17 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.219 17 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.219 17 G C -0.911 173.087 174.900 -1.503 0.000 1.177 17 G CA 0.871 45.007 45.100 -1.606 0.000 0.773 17 G HN 0.677 nan 8.290 nan 0.000 0.573 18 P HA -0.046 nan 4.420 nan 0.000 0.218 18 P C 1.877 179.161 177.300 -0.027 0.000 1.149 18 P CA 1.193 64.263 63.100 -0.048 0.000 0.817 18 P CB -0.030 31.713 31.700 0.071 0.000 0.785 19 Q N -1.912 117.844 119.800 -0.073 0.000 2.124 19 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 19 Q C 2.052 178.081 176.000 0.048 0.000 0.977 19 Q CA 1.201 57.003 55.803 -0.001 0.000 0.850 19 Q CB -0.574 28.164 28.738 0.001 0.000 0.901 19 Q HN 0.425 nan 8.270 nan 0.000 0.429 20 W N -0.064 121.100 121.300 -0.226 0.000 2.409 20 W HA -0.166 4.494 4.660 -0.000 0.000 0.299 20 W C 0.972 177.459 176.519 -0.052 0.000 1.203 20 W CA 0.595 57.824 57.345 -0.193 0.000 1.298 20 W CB -0.076 29.248 29.460 -0.227 0.000 1.127 20 W HN 0.286 nan 8.180 nan 0.000 0.528 21 W N 0.653 122.006 121.300 0.088 0.000 2.342 21 W HA -0.130 4.530 4.660 -0.000 0.000 0.297 21 W C 2.655 179.116 176.519 -0.097 0.000 1.213 21 W CA 1.678 58.997 57.345 -0.043 0.000 1.251 21 W CB -1.763 27.700 29.460 0.005 0.000 1.136 21 W HN -0.020 nan 8.180 nan 0.000 0.526 22 A N 0.606 123.498 122.820 0.119 0.000 2.019 22 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 22 A C 2.022 179.589 177.584 -0.027 0.000 1.164 22 A CA 1.319 53.382 52.037 0.044 0.000 0.644 22 A CB -0.667 18.355 19.000 0.037 0.000 0.805 22 A HN 0.308 nan 8.150 nan 0.000 0.449 23 R N -1.616 118.827 120.500 -0.095 0.000 2.310 23 R HA 0.152 4.492 4.340 -0.000 0.000 0.202 23 R C -0.153 176.057 176.300 -0.151 0.000 0.933 23 R CA -0.198 55.833 56.100 -0.116 0.000 1.054 23 R CB -0.284 29.927 30.300 -0.148 0.000 0.985 23 R HN 0.472 nan 8.270 nan 0.000 0.489 24 C N 1.246 120.431 119.300 -0.192 0.000 2.325 24 C HA 0.409 4.869 4.460 -0.000 0.000 0.370 24 C C 0.236 175.097 174.990 -0.215 0.000 1.217 24 C CA -0.700 58.189 59.018 -0.214 0.000 2.254 24 C CB 1.270 28.930 27.740 -0.134 0.000 2.282 24 C HN 0.388 nan 8.230 nan 0.000 0.564 25 K N 0.818 120.995 120.400 -0.372 0.000 2.444 25 K HA 0.782 5.102 4.320 -0.000 0.000 0.252 25 K C -1.645 174.834 176.600 -0.202 0.000 0.993 25 K CA -0.669 55.439 56.287 -0.300 0.000 0.847 25 K CB 1.131 33.450 32.500 -0.300 0.000 1.340 25 K HN 0.510 nan 8.250 nan 0.000 0.446 26 Q N 0.284 120.106 119.800 0.037 0.000 2.306 26 Q HA 0.655 4.995 4.340 -0.000 0.000 0.269 26 Q C -1.115 175.114 176.000 0.382 0.000 1.053 26 Q CA -0.863 55.099 55.803 0.264 0.000 0.879 26 Q CB 1.636 30.470 28.738 0.160 0.000 1.344 26 Q HN 0.684 nan 8.270 nan 0.000 0.464 27 M N 1.490 121.354 119.600 0.440 0.000 2.296 27 M HA 0.390 4.870 4.480 -0.000 0.000 0.268 27 M C -2.081 174.423 176.300 0.339 0.000 1.048 27 M CA -0.560 54.977 55.300 0.396 0.000 0.966 27 M CB 1.515 34.447 32.600 0.553 0.000 1.912 27 M HN 0.671 nan 8.290 nan 0.000 0.484 28 N N 3.797 122.644 118.700 0.244 0.000 2.518 28 N HA 0.529 5.269 4.740 -0.000 0.000 0.266 28 N C -1.369 174.284 175.510 0.237 0.000 1.196 28 N CA -0.488 52.707 53.050 0.242 0.000 0.947 28 N CB 1.086 39.670 38.487 0.162 0.000 1.098 28 N HN 0.438 nan 8.380 nan 0.000 0.450 29 V N 2.657 122.719 119.914 0.246 0.000 2.524 29 V HA 0.289 4.409 4.120 -0.000 0.000 0.297 29 V C 0.841 177.060 176.094 0.208 0.000 1.035 29 V CA -0.937 61.502 62.300 0.232 0.000 0.867 29 V CB 0.403 32.390 31.823 0.274 0.000 1.004 29 V HN 0.826 nan 8.190 nan 0.000 0.426 30 L N 2.167 123.448 121.223 0.097 0.000 5.518 30 L HA -0.302 4.038 4.340 -0.000 0.000 0.053 30 L C 1.339 178.269 176.870 0.100 0.000 2.611 30 L CA 1.955 56.814 54.840 0.031 0.000 1.669 30 L CB -0.607 41.370 42.059 -0.136 0.000 2.768 30 L HN 1.000 nan 8.230 nan 0.000 0.930 31 D N -0.769 119.709 120.400 0.129 0.000 2.427 31 D HA 0.277 4.917 4.640 -0.000 0.000 0.224 31 D C 0.266 176.681 176.300 0.191 0.000 1.157 31 D CA 0.684 54.767 54.000 0.138 0.000 0.828 31 D CB 1.026 41.885 40.800 0.099 0.000 0.974 31 D HN 0.382 nan 8.370 nan 0.000 0.498 32 S N -0.833 115.021 115.700 0.257 0.000 3.359 32 S HA 0.810 5.280 4.470 -0.000 0.000 0.323 32 S C -1.721 173.070 174.600 0.317 0.000 1.143 32 S CA -0.873 57.459 58.200 0.221 0.000 0.989 32 S CB 0.538 63.746 63.200 0.013 0.000 1.375 32 S HN 0.227 nan 8.310 nan 0.000 0.728 33 F N -0.015 119.944 119.950 0.016 0.000 2.686 33 F HA 0.790 5.317 4.527 0.000 0.000 0.311 33 F C -1.685 174.092 175.800 -0.039 0.000 1.128 33 F CA -1.136 56.879 58.000 0.025 0.000 0.946 33 F CB 0.950 39.971 39.000 0.036 0.000 1.336 33 F HN 0.289 nan 8.300 nan 0.000 0.457 34 I N 2.717 123.336 120.570 0.082 0.000 2.410 34 I HA 0.270 4.440 4.170 -0.000 0.000 0.286 34 I C -0.826 175.380 176.117 0.148 0.000 1.009 34 I CA -0.630 60.581 61.300 -0.147 0.000 1.111 34 I CB 1.114 38.739 38.000 -0.626 0.000 1.262 34 I HN 0.778 nan 8.210 nan 0.000 0.443 35 N N 7.230 126.005 118.700 0.125 0.000 2.497 35 N HA 0.366 5.106 4.740 -0.000 0.000 0.271 35 N C -1.164 174.537 175.510 0.318 0.000 1.142 35 N CA 0.055 53.249 53.050 0.241 0.000 0.965 35 N CB 0.527 39.105 38.487 0.152 0.000 1.077 35 N HN 0.446 nan 8.380 nan 0.000 0.462 36 Y N 1.010 121.400 120.300 0.149 0.000 2.625 36 Y HA 0.494 5.044 4.550 -0.000 0.000 0.338 36 Y C -1.829 174.193 175.900 0.203 0.000 1.123 36 Y CA -1.541 56.693 58.100 0.224 0.000 1.046 36 Y CB 0.777 39.442 38.460 0.341 0.000 1.299 36 Y HN 0.443 nan 8.280 nan 0.000 0.464 37 Y N 1.861 122.258 120.300 0.162 0.000 2.360 37 Y HA 0.602 5.152 4.550 -0.000 0.000 0.337 37 Y C -1.460 174.531 175.900 0.152 0.000 1.039 37 Y CA -0.817 57.237 58.100 -0.077 0.000 1.109 37 Y CB 1.738 40.051 38.460 -0.245 0.000 1.201 37 Y HN 0.824 nan 8.280 nan 0.000 0.458 38 D N 2.555 122.467 120.400 -0.813 0.000 2.736 38 D HA 0.168 4.808 4.640 -0.000 0.000 0.243 38 D C -0.027 175.860 176.300 -0.688 0.000 1.304 38 D CA -0.170 53.560 54.000 -0.451 0.000 0.934 38 D CB 1.576 42.376 40.800 0.001 0.000 1.382 38 D HN 0.504 nan 8.370 nan 0.000 0.571 39 S N 2.905 118.356 115.700 -0.415 0.000 2.515 39 S HA -0.034 4.436 4.470 -0.000 0.000 0.231 39 S C 1.092 175.606 174.600 -0.144 0.000 0.987 39 S CA 0.996 59.076 58.200 -0.200 0.000 0.936 39 S CB -0.279 62.957 63.200 0.060 0.000 0.766 39 S HN 0.699 nan 8.310 nan 0.000 0.528 40 E N 0.178 120.300 120.200 -0.130 0.000 4.609 40 E HA -0.266 4.084 4.350 -0.000 0.000 0.178 40 E C -0.203 176.327 176.600 -0.117 0.000 1.274 40 E CA 2.059 58.394 56.400 -0.108 0.000 2.344 40 E CB -1.474 28.155 29.700 -0.118 0.000 1.833 40 E HN 0.629 nan 8.360 nan 0.000 0.404 41 K N 0.677 120.965 120.400 -0.187 0.000 2.295 41 K HA 0.266 4.586 4.320 -0.000 0.000 0.270 41 K C -0.372 176.018 176.600 -0.351 0.000 1.011 41 K CA 0.546 56.623 56.287 -0.350 0.000 0.953 41 K CB 0.246 32.386 32.500 -0.600 0.000 0.956 41 K HN 0.359 nan 8.250 nan 0.000 0.477 42 H N -0.667 118.400 119.070 -0.005 0.000 2.944 42 H HA -0.137 4.419 4.556 -0.000 0.000 0.313 42 H C 0.292 175.610 175.328 -0.017 0.000 1.293 42 H CA 0.140 56.184 56.048 -0.005 0.000 1.173 42 H CB -1.541 28.225 29.762 0.007 0.000 1.420 42 H HN 0.772 nan 8.280 nan 0.000 0.432 43 A N 1.096 123.942 122.820 0.043 0.000 2.208 43 A HA -0.074 4.246 4.320 -0.000 0.000 0.209 43 A C 2.195 179.771 177.584 -0.012 0.000 1.161 43 A CA 0.703 52.737 52.037 -0.004 0.000 0.782 43 A CB -0.077 18.903 19.000 -0.033 0.000 0.816 43 A HN 0.660 nan 8.150 nan 0.000 0.477 44 E N 0.609 120.813 120.200 0.007 0.000 2.333 44 E HA -0.157 4.193 4.350 -0.000 0.000 0.200 44 E C -0.247 176.339 176.600 -0.023 0.000 1.010 44 E CA 0.816 57.211 56.400 -0.008 0.000 0.841 44 E CB -0.345 29.357 29.700 0.003 0.000 0.757 44 E HN 0.508 nan 8.360 nan 0.000 0.508 45 N N -0.097 118.591 118.700 -0.019 0.000 2.357 45 N HA 0.572 5.312 4.740 -0.000 0.000 0.284 45 N C -1.521 173.952 175.510 -0.062 0.000 1.236 45 N CA -0.242 52.781 53.050 -0.046 0.000 0.774 45 N CB 2.269 40.737 38.487 -0.031 0.000 1.534 45 N HN 0.166 nan 8.380 nan 0.000 0.478 46 A N 0.601 123.348 122.820 -0.121 0.000 2.455 46 A HA 0.638 4.958 4.320 -0.000 0.000 0.300 46 A C -1.257 176.192 177.584 -0.224 0.000 1.040 46 A CA -0.522 51.421 52.037 -0.157 0.000 0.697 46 A CB 1.086 19.948 19.000 -0.231 0.000 1.265 46 A HN 0.269 nan 8.150 nan 0.000 0.407 47 V N 3.252 123.063 119.914 -0.172 0.000 2.378 47 V HA 0.428 4.548 4.120 -0.000 0.000 0.288 47 V C -0.440 175.479 176.094 -0.292 0.000 1.016 47 V CA -0.154 61.971 62.300 -0.291 0.000 0.840 47 V CB 1.178 32.861 31.823 -0.234 0.000 0.994 47 V HN 0.719 nan 8.190 nan 0.000 0.431 48 I N 5.210 125.501 120.570 -0.465 0.000 2.330 48 I HA 0.429 4.599 4.170 -0.000 0.000 0.289 48 I C -0.773 175.208 176.117 -0.227 0.000 1.001 48 I CA -0.153 61.017 61.300 -0.216 0.000 1.193 48 I CB 1.079 38.893 38.000 -0.309 0.000 1.345 48 I HN 0.435 nan 8.210 nan 0.000 0.461 49 F N 6.872 126.738 119.950 -0.140 0.000 2.391 49 F HA 0.413 4.940 4.527 -0.000 0.000 0.359 49 F C 0.033 175.742 175.800 -0.152 0.000 1.122 49 F CA -0.515 57.168 58.000 -0.528 0.000 1.120 49 F CB 0.794 39.097 39.000 -1.162 0.000 1.142 49 F HN 0.197 nan 8.300 nan 0.000 0.483 50 L N 4.919 126.270 121.223 0.212 0.000 2.277 50 L HA 0.328 4.668 4.340 -0.000 0.000 0.284 50 L C 0.225 177.550 176.870 0.758 0.000 1.028 50 L CA -1.003 54.107 54.840 0.450 0.000 0.835 50 L CB 0.538 42.789 42.059 0.320 0.000 1.215 50 L HN 0.688 nan 8.230 nan 0.000 0.425 51 H N 1.420 121.026 119.070 0.894 0.000 2.711 51 H HA 0.554 5.110 4.556 -0.000 0.000 0.381 51 H C 0.408 175.972 175.328 0.394 0.000 1.535 51 H CA 0.103 56.558 56.048 0.679 0.000 1.470 51 H CB 0.651 30.748 29.762 0.558 0.000 1.551 51 H HN 0.526 nan 8.280 nan 0.000 0.613 52 G N -0.529 108.502 108.800 0.386 0.000 3.259 52 G HA2 0.147 4.107 3.960 -0.000 0.000 0.178 52 G HA3 0.147 4.107 3.960 -0.000 0.000 0.178 52 G C -0.630 174.400 174.900 0.218 0.000 1.129 52 G CA -0.908 44.229 45.100 0.061 0.000 0.816 52 G HN 0.812 nan 8.290 nan 0.000 0.634 53 N N 0.074 118.797 118.700 0.039 0.000 2.479 53 N HA 0.392 5.132 4.740 -0.000 0.000 0.257 53 N C 0.927 176.646 175.510 0.348 0.000 1.232 53 N CA 1.380 54.518 53.050 0.147 0.000 0.920 53 N CB 1.042 39.551 38.487 0.036 0.000 1.105 53 N HN 1.518 nan 8.380 nan 0.000 0.444 54 A N 0.070 123.064 122.820 0.291 0.000 3.663 54 A HA -0.192 4.128 4.320 -0.000 0.000 0.254 54 A C 0.748 178.498 177.584 0.276 0.000 1.037 54 A CA 1.740 53.935 52.037 0.263 0.000 1.450 54 A CB -2.778 16.435 19.000 0.356 0.000 1.014 54 A HN 0.967 nan 8.150 nan 0.000 0.865 55 T N -3.390 111.373 114.554 0.349 0.000 2.573 55 T HA 0.934 5.284 4.350 -0.000 0.000 0.259 55 T C 0.113 174.810 174.700 -0.005 0.000 0.886 55 T CA 0.908 63.179 62.100 0.284 0.000 1.110 55 T CB 1.454 70.487 68.868 0.276 0.000 1.421 55 T HN 2.299 nan 8.240 nan 0.000 0.523 56 S N -0.913 114.676 115.700 -0.184 0.000 2.724 56 S HA 0.411 4.881 4.470 -0.000 0.000 0.278 56 S C 1.207 175.815 174.600 0.015 0.000 1.190 56 S CA 0.102 57.959 58.200 -0.571 0.000 0.860 56 S CB 0.523 63.712 63.200 -0.017 0.000 1.206 56 S HN 1.435 nan 8.310 nan 0.000 0.507 57 S N -0.012 115.922 115.700 0.390 0.000 2.419 57 S HA -0.152 4.318 4.470 -0.000 0.000 0.233 57 S C 1.565 176.411 174.600 0.410 0.000 1.016 57 S CA 1.310 59.924 58.200 0.689 0.000 0.974 57 S CB -1.226 62.469 63.200 0.826 0.000 0.786 57 S HN 0.789 nan 8.310 nan 0.000 0.492 58 Y N 2.382 122.666 120.300 -0.026 0.000 2.132 58 Y HA -0.238 4.312 4.550 -0.000 0.000 0.280 58 Y C 2.159 177.690 175.900 -0.614 0.000 1.193 58 Y CA 1.554 59.183 58.100 -0.785 0.000 1.157 58 Y CB -0.781 37.273 38.460 -0.677 0.000 0.966 58 Y HN 0.297 nan 8.280 nan 0.000 0.511 59 L N -0.423 120.690 121.223 -0.183 0.000 2.054 59 L HA -0.289 4.051 4.340 -0.000 0.000 0.220 59 L C 1.428 178.014 176.870 -0.473 0.000 1.081 59 L CA 2.348 57.046 54.840 -0.237 0.000 0.780 59 L CB -0.937 40.988 42.059 -0.223 0.000 0.893 59 L HN 0.411 nan 8.230 nan 0.000 0.438 60 W N 0.284 121.444 121.300 -0.234 0.000 3.405 60 W HA 0.174 4.834 4.660 -0.000 0.000 0.300 60 W C 2.242 178.452 176.519 -0.516 0.000 1.286 60 W CA 0.231 57.415 57.345 -0.269 0.000 1.762 60 W CB -0.495 28.861 29.460 -0.173 0.000 1.087 60 W HN 0.189 nan 8.180 nan 0.000 0.703 61 R N 0.160 120.192 120.500 -0.779 0.000 2.152 61 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 61 R C 0.860 176.730 176.300 -0.716 0.000 1.117 61 R CA 1.534 56.944 56.100 -1.149 0.000 0.981 61 R CB -0.800 28.384 30.300 -1.860 0.000 0.870 61 R HN 0.312 nan 8.270 nan 0.000 0.451 62 H N -0.257 118.631 119.070 -0.304 0.000 2.705 62 H HA 0.200 4.756 4.556 -0.000 0.000 0.269 62 H C 1.967 177.294 175.328 -0.001 0.000 0.998 62 H CA 0.342 56.298 56.048 -0.153 0.000 1.193 62 H CB 0.780 30.459 29.762 -0.139 0.000 1.485 62 H HN 0.027 nan 8.280 nan 0.000 0.521 63 V N 0.455 120.428 119.914 0.098 0.000 2.379 63 V HA -0.146 3.974 4.120 -0.000 0.000 0.243 63 V C 2.551 178.738 176.094 0.154 0.000 1.035 63 V CA 1.099 63.525 62.300 0.209 0.000 1.035 63 V CB -0.454 31.544 31.823 0.291 0.000 0.673 63 V HN 0.174 nan 8.190 nan 0.000 0.457 64 V N 1.458 121.328 119.914 -0.074 0.000 2.332 64 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 64 V C 0.006 176.110 176.094 0.016 0.000 1.055 64 V CA 2.658 64.849 62.300 -0.180 0.000 1.038 64 V CB -1.194 30.480 31.823 -0.248 0.000 0.651 64 V HN 0.472 nan 8.190 nan 0.000 0.450 65 P HA -0.184 nan 4.420 nan 0.000 0.218 65 P C 1.357 178.626 177.300 -0.051 0.000 1.146 65 P CA 1.707 64.777 63.100 -0.050 0.000 0.820 65 P CB -0.252 31.351 31.700 -0.161 0.000 0.778 66 H N -1.749 117.366 119.070 0.074 0.000 2.428 66 H HA 0.038 4.594 4.556 -0.000 0.000 0.296 66 H C 1.680 177.076 175.328 0.113 0.000 1.062 66 H CA 1.149 57.247 56.048 0.083 0.000 1.350 66 H CB -0.145 29.663 29.762 0.078 0.000 1.403 66 H HN 0.215 nan 8.280 nan 0.000 0.533 67 I N 0.341 121.070 120.570 0.266 0.000 3.462 67 I HA -0.054 4.116 4.170 -0.000 0.000 0.290 67 I C 2.085 178.336 176.117 0.224 0.000 1.236 67 I CA 0.317 61.771 61.300 0.256 0.000 1.418 67 I CB -0.048 38.167 38.000 0.358 0.000 1.102 67 I HN 0.021 nan 8.210 nan 0.000 0.441 68 E N 1.341 121.668 120.200 0.212 0.000 2.114 68 E HA -0.233 4.117 4.350 -0.000 0.000 0.199 68 E C -0.583 176.179 176.600 0.270 0.000 1.008 68 E CA 1.534 58.066 56.400 0.219 0.000 0.810 68 E CB -1.274 28.536 29.700 0.183 0.000 0.739 68 E HN 0.422 nan 8.360 nan 0.000 0.456 69 P HA -0.148 nan 4.420 nan 0.000 0.218 69 P C 1.505 178.782 177.300 -0.038 0.000 1.148 69 P CA 1.289 64.500 63.100 0.185 0.000 0.822 69 P CB -0.005 31.753 31.700 0.097 0.000 0.784 70 V N -5.644 114.277 119.914 0.012 0.000 3.590 70 V HA 0.639 4.759 4.120 -0.000 0.000 0.265 70 V C 0.593 176.670 176.094 -0.030 0.000 1.239 70 V CA 0.428 62.679 62.300 -0.082 0.000 1.117 70 V CB -0.660 31.164 31.823 0.002 0.000 0.818 70 V HN 0.054 nan 8.190 nan 0.000 0.451 71 A N 0.067 122.970 122.820 0.138 0.000 2.590 71 A HA 0.586 4.906 4.320 -0.000 0.000 0.294 71 A C -0.397 177.306 177.584 0.198 0.000 1.046 71 A CA -0.790 51.339 52.037 0.152 0.000 0.684 71 A CB 0.859 19.903 19.000 0.074 0.000 1.279 71 A HN 0.301 nan 8.150 nan 0.000 0.415 72 R N 0.933 121.513 120.500 0.133 0.000 2.458 72 R HA 0.335 4.675 4.340 -0.000 0.000 0.303 72 R C -0.872 175.491 176.300 0.104 0.000 1.013 72 R CA 0.339 56.486 56.100 0.080 0.000 1.026 72 R CB -0.397 29.910 30.300 0.012 0.000 0.948 72 R HN 0.707 nan 8.270 nan 0.000 0.417 73 C N 6.576 125.978 119.300 0.170 0.000 2.355 73 C HA 0.594 5.054 4.460 -0.000 0.000 0.332 73 C C -0.084 175.061 174.990 0.259 0.000 1.255 73 C CA -0.715 58.489 59.018 0.310 0.000 1.792 73 C CB 0.430 28.421 27.740 0.418 0.000 2.300 73 C HN 0.726 nan 8.230 nan 0.000 0.515 74 I N 3.796 124.567 120.570 0.335 0.000 2.512 74 I HA 0.513 4.683 4.170 -0.000 0.000 0.287 74 I C -0.874 175.555 176.117 0.521 0.000 1.069 74 I CA -0.363 61.152 61.300 0.358 0.000 1.056 74 I CB 1.217 39.333 38.000 0.194 0.000 1.229 74 I HN 0.482 nan 8.210 nan 0.000 0.429 75 I N 7.308 128.246 120.570 0.614 0.000 2.468 75 I HA 0.378 4.548 4.170 -0.000 0.000 0.284 75 I C -2.608 173.896 176.117 0.645 0.000 1.038 75 I CA -1.787 59.882 61.300 0.615 0.000 1.083 75 I CB 2.273 40.623 38.000 0.583 0.000 1.223 75 I HN 0.226 nan 8.210 nan 0.000 0.443 76 P HA 0.232 nan 4.420 nan 0.000 0.284 76 P C -1.178 176.370 177.300 0.414 0.000 1.258 76 P CA -0.418 62.837 63.100 0.258 0.000 0.824 76 P CB 1.263 32.822 31.700 -0.236 0.000 1.038 77 D N 1.918 122.508 120.400 0.316 0.000 2.316 77 D HA 0.230 4.870 4.640 -0.000 0.000 0.245 77 D C 0.553 177.018 176.300 0.274 0.000 1.171 77 D CA -0.064 54.164 54.000 0.380 0.000 0.856 77 D CB 0.513 41.454 40.800 0.234 0.000 1.090 77 D HN 0.247 nan 8.370 nan 0.000 0.476 78 L N 2.288 123.828 121.223 0.527 0.000 2.483 78 L HA 0.052 4.392 4.340 -0.000 0.000 0.276 78 L C 0.985 178.002 176.870 0.245 0.000 1.213 78 L CA -0.604 54.449 54.840 0.354 0.000 0.843 78 L CB 0.365 42.691 42.059 0.445 0.000 1.107 78 L HN 0.294 nan 8.230 nan 0.000 0.487 79 I N 2.258 122.870 120.570 0.071 0.000 2.845 79 I HA 0.013 4.183 4.170 -0.000 0.000 0.296 79 I C 1.191 177.325 176.117 0.028 0.000 1.216 79 I CA 1.437 62.639 61.300 -0.163 0.000 1.438 79 I CB 0.509 38.195 38.000 -0.524 0.000 1.342 79 I HN 0.774 nan 8.210 nan 0.000 0.577 80 G N 5.701 114.484 108.800 -0.029 0.000 2.168 80 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.257 80 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.257 80 G C 0.117 174.993 174.900 -0.039 0.000 0.997 80 G CA 0.671 45.727 45.100 -0.073 0.000 0.708 80 G HN 0.571 nan 8.290 nan 0.000 0.520 81 M N -1.345 118.283 119.600 0.046 0.000 2.667 81 M HA 0.595 5.075 4.480 -0.000 0.000 0.286 81 M C 1.225 177.526 176.300 0.001 0.000 1.270 81 M CA -0.199 55.180 55.300 0.131 0.000 0.826 81 M CB 1.724 34.604 32.600 0.466 0.000 1.743 81 M HN 1.251 nan 8.290 nan 0.000 0.460 82 G N 1.491 110.261 108.800 -0.050 0.000 2.627 82 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.312 82 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.312 82 G C 0.031 174.816 174.900 -0.191 0.000 1.299 82 G CA 0.073 45.154 45.100 -0.032 0.000 0.989 82 G HN 0.657 nan 8.290 nan 0.000 0.547 83 K N 1.221 121.518 120.400 -0.173 0.000 2.811 83 K HA 0.421 4.741 4.320 -0.000 0.000 0.217 83 K C 0.579 177.088 176.600 -0.151 0.000 1.115 83 K CA 0.136 56.261 56.287 -0.270 0.000 1.179 83 K CB 0.399 32.659 32.500 -0.400 0.000 0.994 83 K HN 0.336 nan 8.250 nan 0.000 0.464 84 S N -0.398 115.153 115.700 -0.248 0.000 2.730 84 S HA 0.530 5.000 4.470 -0.000 0.000 0.284 84 S C 0.640 174.707 174.600 -0.888 0.000 1.153 84 S CA -0.670 57.218 58.200 -0.520 0.000 0.995 84 S CB 1.389 64.384 63.200 -0.341 0.000 1.058 84 S HN 0.436 nan 8.310 nan 0.000 0.552 85 G N 0.854 108.694 108.800 -1.600 0.000 2.634 85 G HA2 0.366 4.326 3.960 -0.000 0.000 0.255 85 G HA3 0.366 4.326 3.960 -0.000 0.000 0.255 85 G C -0.529 174.067 174.900 -0.506 0.000 1.205 85 G CA -0.480 43.925 45.100 -1.158 0.000 0.884 85 G HN 0.391 nan 8.290 nan 0.000 0.549 86 K N 0.186 120.432 120.400 -0.257 0.000 2.098 86 K HA 0.302 4.622 4.320 -0.000 0.000 0.257 86 K C 0.587 177.048 176.600 -0.231 0.000 0.999 86 K CA -0.535 55.700 56.287 -0.087 0.000 0.924 86 K CB 1.385 33.901 32.500 0.026 0.000 1.028 86 K HN 0.420 nan 8.250 nan 0.000 0.466 87 S N 0.575 116.072 115.700 -0.339 0.000 2.537 87 S HA 0.075 4.545 4.470 -0.000 0.000 0.286 87 S C 1.607 176.067 174.600 -0.234 0.000 1.299 87 S CA 0.229 58.086 58.200 -0.573 0.000 1.067 87 S CB 0.192 62.709 63.200 -1.138 0.000 0.864 87 S HN 0.613 nan 8.310 nan 0.000 0.494 88 G N 4.174 112.950 108.800 -0.040 0.000 2.476 88 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 88 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 88 G C 1.099 175.983 174.900 -0.028 0.000 1.164 88 G CA 1.097 46.207 45.100 0.017 0.000 0.768 88 G HN 0.881 nan 8.290 nan 0.000 0.560 89 N N 0.052 118.716 118.700 -0.059 0.000 2.322 89 N HA 0.256 4.996 4.740 -0.000 0.000 0.194 89 N C 1.466 176.910 175.510 -0.111 0.000 1.126 89 N CA 0.665 53.673 53.050 -0.070 0.000 0.845 89 N CB -0.130 38.321 38.487 -0.060 0.000 0.976 89 N HN 0.555 nan 8.380 nan 0.000 0.475 90 G N -1.188 107.502 108.800 -0.184 0.000 2.168 90 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.263 90 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.263 90 G C -0.104 174.691 174.900 -0.175 0.000 0.977 90 G CA 0.555 45.580 45.100 -0.126 0.000 0.659 90 G HN 0.638 nan 8.290 nan 0.000 0.533 91 S N -0.732 114.755 115.700 -0.355 0.000 2.489 91 S HA 0.738 5.208 4.470 -0.000 0.000 0.291 91 S C -0.301 173.967 174.600 -0.553 0.000 1.151 91 S CA -0.537 57.499 58.200 -0.273 0.000 1.082 91 S CB 0.724 63.825 63.200 -0.165 0.000 1.019 91 S HN 0.379 nan 8.310 nan 0.000 0.492 92 Y N 2.869 123.061 120.300 -0.180 0.000 2.555 92 Y HA 0.355 4.905 4.550 -0.000 0.000 0.317 92 Y C 0.677 176.388 175.900 -0.315 0.000 0.928 92 Y CA -0.711 57.215 58.100 -0.290 0.000 1.116 92 Y CB 0.391 38.690 38.460 -0.267 0.000 1.169 92 Y HN 0.438 nan 8.280 nan 0.000 0.627 93 R N 0.009 120.423 120.500 -0.143 0.000 2.580 93 R HA 0.220 4.560 4.340 -0.000 0.000 0.267 93 R C 1.326 177.531 176.300 -0.158 0.000 1.125 93 R CA -0.613 55.368 56.100 -0.198 0.000 1.188 93 R CB 0.847 31.086 30.300 -0.102 0.000 1.155 93 R HN 0.394 nan 8.270 nan 0.000 0.586 94 L N 1.161 122.292 121.223 -0.153 0.000 2.012 94 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 94 L C 1.936 178.946 176.870 0.233 0.000 1.073 94 L CA 1.806 56.693 54.840 0.078 0.000 0.748 94 L CB -0.302 41.905 42.059 0.248 0.000 0.891 94 L HN 0.554 nan 8.230 nan 0.000 0.431 95 L N -0.842 120.477 121.223 0.161 0.000 2.217 95 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 95 L C 2.200 179.203 176.870 0.222 0.000 1.107 95 L CA 0.836 55.818 54.840 0.237 0.000 0.783 95 L CB -0.829 41.324 42.059 0.157 0.000 0.919 95 L HN 0.350 nan 8.230 nan 0.000 0.442 96 D N -0.596 119.867 120.400 0.106 0.000 2.104 96 D HA -0.212 4.428 4.640 -0.000 0.000 0.194 96 D C 2.032 178.422 176.300 0.151 0.000 0.994 96 D CA 1.334 55.367 54.000 0.055 0.000 0.830 96 D CB -0.170 40.559 40.800 -0.118 0.000 0.959 96 D HN 0.445 nan 8.370 nan 0.000 0.452 97 H N -0.823 118.325 119.070 0.129 0.000 2.357 97 H HA -0.138 4.418 4.556 -0.000 0.000 0.301 97 H C 2.077 177.590 175.328 0.310 0.000 1.082 97 H CA 0.954 57.126 56.048 0.207 0.000 1.342 97 H CB -0.207 29.673 29.762 0.198 0.000 1.389 97 H HN 0.220 nan 8.280 nan 0.000 0.511 98 Y N 2.119 122.612 120.300 0.322 0.000 2.181 98 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 98 Y C 2.696 178.692 175.900 0.159 0.000 1.146 98 Y CA 1.720 59.979 58.100 0.266 0.000 1.164 98 Y CB -0.175 38.483 38.460 0.331 0.000 0.982 98 Y HN -0.002 nan 8.280 nan 0.000 0.515 99 K N -0.932 119.578 120.400 0.183 0.000 2.001 99 K HA -0.292 4.028 4.320 -0.000 0.000 0.214 99 K C 1.975 178.487 176.600 -0.146 0.000 1.050 99 K CA 2.369 58.626 56.287 -0.049 0.000 0.934 99 K CB -0.736 31.703 32.500 -0.101 0.000 0.718 99 K HN 0.367 nan 8.250 nan 0.000 0.443 100 Y N 0.276 120.545 120.300 -0.053 0.000 2.293 100 Y HA -0.171 4.379 4.550 -0.000 0.000 0.291 100 Y C 2.073 177.919 175.900 -0.090 0.000 1.137 100 Y CA 0.985 59.043 58.100 -0.070 0.000 1.202 100 Y CB -0.085 38.319 38.460 -0.094 0.000 0.990 100 Y HN 0.155 nan 8.280 nan 0.000 0.537 101 L N -0.444 120.784 121.223 0.009 0.000 2.095 101 L HA -0.117 4.223 4.340 -0.000 0.000 0.204 101 L C 2.550 179.034 176.870 -0.643 0.000 1.080 101 L CA 2.185 56.907 54.840 -0.196 0.000 0.759 101 L CB -1.065 40.923 42.059 -0.118 0.000 0.914 101 L HN 0.342 nan 8.230 nan 0.000 0.439 102 T N -2.636 111.591 114.554 -0.545 0.000 2.720 102 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 102 T C 1.913 176.487 174.700 -0.210 0.000 1.037 102 T CA 1.112 62.936 62.100 -0.461 0.000 1.144 102 T CB -0.967 67.669 68.868 -0.387 0.000 0.864 102 T HN 0.327 nan 8.240 nan 0.000 0.444 103 A N 0.453 123.191 122.820 -0.137 0.000 1.933 103 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 103 A C 2.042 179.661 177.584 0.058 0.000 1.175 103 A CA 1.508 53.526 52.037 -0.031 0.000 0.628 103 A CB -1.352 17.619 19.000 -0.049 0.000 0.814 103 A HN 0.774 nan 8.150 nan 0.000 0.444 104 W N -0.076 121.123 121.300 -0.170 0.000 2.436 104 W HA -0.062 4.598 4.660 0.000 0.000 0.284 104 W C 1.433 177.944 176.519 -0.013 0.000 1.225 104 W CA 1.245 58.524 57.345 -0.111 0.000 1.271 104 W CB -0.374 28.999 29.460 -0.145 0.000 1.114 104 W HN 0.272 nan 8.180 nan 0.000 0.559 105 F N 1.489 121.338 119.950 -0.168 0.000 2.126 105 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 105 F C 2.369 178.003 175.800 -0.276 0.000 1.096 105 F CA 1.538 59.316 58.000 -0.369 0.000 1.255 105 F CB -1.509 37.344 39.000 -0.245 0.000 0.997 105 F HN -0.110 nan 8.300 nan 0.000 0.479 106 E N 0.296 120.530 120.200 0.057 0.000 2.219 106 E HA -0.179 4.171 4.350 -0.000 0.000 0.198 106 E C 2.153 178.728 176.600 -0.042 0.000 0.998 106 E CA 0.902 57.313 56.400 0.018 0.000 0.818 106 E CB -0.456 29.264 29.700 0.033 0.000 0.741 106 E HN 0.408 nan 8.360 nan 0.000 0.477 107 L N -0.116 121.048 121.223 -0.099 0.000 2.607 107 L HA 0.125 4.465 4.340 -0.000 0.000 0.228 107 L C 1.923 178.685 176.870 -0.182 0.000 1.123 107 L CA -0.040 54.736 54.840 -0.106 0.000 0.890 107 L CB 0.041 42.065 42.059 -0.059 0.000 1.103 107 L HN 0.023 nan 8.230 nan 0.000 0.468 108 L N -0.724 120.338 121.223 -0.267 0.000 2.463 108 L HA 0.136 4.476 4.340 -0.000 0.000 0.219 108 L C 0.516 177.270 176.870 -0.193 0.000 1.088 108 L CA 0.012 54.661 54.840 -0.317 0.000 0.849 108 L CB 0.092 41.841 42.059 -0.517 0.000 1.012 108 L HN 0.346 nan 8.230 nan 0.000 0.468 109 N N 1.267 119.880 118.700 -0.144 0.000 2.753 109 N HA -0.159 4.581 4.740 -0.000 0.000 0.252 109 N C -0.716 174.721 175.510 -0.123 0.000 1.071 109 N CA 0.404 53.393 53.050 -0.103 0.000 0.690 109 N CB -1.251 37.191 38.487 -0.076 0.000 0.906 109 N HN 0.172 nan 8.380 nan 0.000 0.552 110 L N 0.870 122.005 121.223 -0.147 0.000 2.399 110 L HA 0.604 4.944 4.340 -0.000 0.000 0.265 110 L C -0.993 175.804 176.870 -0.121 0.000 1.089 110 L CA -1.454 53.279 54.840 -0.179 0.000 0.802 110 L CB 0.366 42.263 42.059 -0.270 0.000 1.180 110 L HN 0.200 nan 8.230 nan 0.000 0.454 111 P HA 0.090 nan 4.420 nan 0.000 0.277 111 P C -0.085 177.178 177.300 -0.062 0.000 1.276 111 P CA -0.499 62.554 63.100 -0.078 0.000 0.788 111 P CB 0.874 32.528 31.700 -0.077 0.000 1.114 112 K N 0.486 120.867 120.400 -0.031 0.000 1.985 112 K HA -0.100 4.220 4.320 -0.000 0.000 0.210 112 K C 0.510 177.113 176.600 0.005 0.000 1.047 112 K CA 1.702 57.987 56.287 -0.004 0.000 0.932 112 K CB -0.553 31.949 32.500 0.002 0.000 0.716 112 K HN 0.140 nan 8.250 nan 0.000 0.439 113 K N 0.584 120.979 120.400 -0.009 0.000 2.267 113 K HA 0.326 4.646 4.320 -0.000 0.000 0.282 113 K C -0.952 175.618 176.600 -0.050 0.000 1.078 113 K CA -0.042 56.246 56.287 0.002 0.000 0.903 113 K CB 0.672 33.174 32.500 0.003 0.000 1.111 113 K HN 0.108 nan 8.250 nan 0.000 0.475 114 I N 4.231 124.767 120.570 -0.057 0.000 2.437 114 I HA 0.367 4.537 4.170 -0.000 0.000 0.298 114 I C -0.079 175.902 176.117 -0.227 0.000 0.984 114 I CA -0.597 60.555 61.300 -0.247 0.000 1.214 114 I CB 1.351 39.048 38.000 -0.505 0.000 1.365 114 I HN 0.391 nan 8.210 nan 0.000 0.469 115 I N 5.425 125.797 120.570 -0.329 0.000 2.321 115 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 115 I C -0.817 175.015 176.117 -0.474 0.000 0.998 115 I CA -0.239 60.919 61.300 -0.236 0.000 1.227 115 I CB 0.526 38.434 38.000 -0.154 0.000 1.368 115 I HN 0.308 nan 8.210 nan 0.000 0.466 116 F N 5.422 125.305 119.950 -0.112 0.000 2.458 116 F HA 0.582 5.109 4.527 0.000 0.000 0.330 116 F C 0.021 175.708 175.800 -0.190 0.000 1.082 116 F CA -0.783 57.121 58.000 -0.159 0.000 0.995 116 F CB 1.870 40.828 39.000 -0.069 0.000 1.170 116 F HN -0.019 nan 8.300 nan 0.000 0.478 117 V N 2.075 121.923 119.914 -0.109 0.000 2.462 117 V HA 0.710 4.830 4.120 -0.000 0.000 0.288 117 V C -0.174 175.888 176.094 -0.054 0.000 1.020 117 V CA -0.629 61.540 62.300 -0.217 0.000 0.857 117 V CB 1.401 32.767 31.823 -0.762 0.000 1.013 117 V HN 0.916 nan 8.190 nan 0.000 0.431 118 G N 2.012 110.893 108.800 0.134 0.000 2.519 118 G HA2 0.671 4.630 3.960 -0.000 0.000 0.307 118 G HA3 0.671 4.630 3.960 -0.000 0.000 0.307 118 G C -1.614 173.534 174.900 0.414 0.000 1.266 118 G CA -0.487 44.763 45.100 0.251 0.000 0.970 118 G HN 0.725 nan 8.290 nan 0.000 0.481 119 H N 0.880 120.167 119.070 0.361 0.000 2.637 119 H HA 0.411 4.967 4.556 -0.000 0.000 0.363 119 H C 0.306 175.709 175.328 0.124 0.000 1.131 119 H CA 0.017 56.194 56.048 0.215 0.000 1.183 119 H CB 2.276 32.132 29.762 0.157 0.000 1.637 119 H HN 0.731 nan 8.280 nan 0.000 0.531 120 D N 2.317 122.575 120.400 -0.236 0.000 3.608 120 D HA -0.340 4.300 4.640 -0.000 0.000 0.152 120 D C 0.764 176.924 176.300 -0.234 0.000 0.971 120 D CA 2.485 56.347 54.000 -0.230 0.000 1.072 120 D CB -0.924 39.688 40.800 -0.314 0.000 0.507 120 D HN 0.701 nan 8.370 nan 0.000 0.520 121 W N 0.401 121.492 121.300 -0.349 0.000 2.525 121 W HA 0.188 4.848 4.660 -0.000 0.000 0.259 121 W C 2.460 178.736 176.519 -0.405 0.000 1.253 121 W CA 0.711 57.718 57.345 -0.563 0.000 1.262 121 W CB -0.526 28.023 29.460 -1.518 0.000 1.122 121 W HN 0.423 nan 8.180 nan 0.000 0.607 122 G N 0.562 109.323 108.800 -0.066 0.000 2.442 122 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 122 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 122 G C 1.668 176.556 174.900 -0.020 0.000 1.141 122 G CA 1.389 46.523 45.100 0.058 0.000 0.763 122 G HN 0.310 nan 8.290 nan 0.000 0.554 123 A N 1.253 123.999 122.820 -0.124 0.000 1.873 123 A HA 0.301 4.621 4.320 -0.000 0.000 0.215 123 A C 2.878 180.080 177.584 -0.636 0.000 1.186 123 A CA 2.244 53.985 52.037 -0.493 0.000 0.616 123 A CB -0.993 17.788 19.000 -0.365 0.000 0.823 123 A HN 0.879 nan 8.150 nan 0.000 0.442 124 A N -0.220 122.499 122.820 -0.169 0.000 1.903 124 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 124 A C 2.230 179.908 177.584 0.157 0.000 1.191 124 A CA 1.849 53.978 52.037 0.153 0.000 0.638 124 A CB -0.763 18.503 19.000 0.443 0.000 0.823 124 A HN 0.491 nan 8.150 nan 0.000 0.451 125 L N -1.093 120.242 121.223 0.188 0.000 1.994 125 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 125 L C 3.158 180.122 176.870 0.156 0.000 1.071 125 L CA 1.114 56.133 54.840 0.298 0.000 0.745 125 L CB -0.619 41.651 42.059 0.351 0.000 0.892 125 L HN 0.467 nan 8.230 nan 0.000 0.431 126 A N 0.239 123.001 122.820 -0.097 0.000 1.869 126 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 126 A C 2.010 179.447 177.584 -0.244 0.000 1.203 126 A CA 2.165 53.969 52.037 -0.388 0.000 0.638 126 A CB -1.088 17.634 19.000 -0.464 0.000 0.831 126 A HN 0.339 nan 8.150 nan 0.000 0.450 127 F N -0.832 118.940 119.950 -0.296 0.000 2.216 127 F HA -0.108 4.419 4.527 -0.000 0.000 0.300 127 F C 2.252 177.886 175.800 -0.277 0.000 1.085 127 F CA 1.516 59.198 58.000 -0.530 0.000 1.326 127 F CB -1.117 37.027 39.000 -1.428 0.000 1.027 127 F HN 0.546 nan 8.300 nan 0.000 0.497 128 H N -1.659 117.415 119.070 0.007 0.000 2.415 128 H HA -0.127 4.429 4.556 0.000 0.000 0.297 128 H C 2.125 177.609 175.328 0.259 0.000 1.048 128 H CA 1.325 57.503 56.048 0.218 0.000 1.365 128 H CB -0.629 29.224 29.762 0.152 0.000 1.421 128 H HN 0.246 nan 8.280 nan 0.000 0.533 129 Y N 0.641 121.009 120.300 0.114 0.000 2.181 129 Y HA -0.145 4.405 4.550 -0.000 0.000 0.288 129 Y C 2.559 178.532 175.900 0.121 0.000 1.146 129 Y CA 1.865 60.073 58.100 0.180 0.000 1.164 129 Y CB -0.749 37.744 38.460 0.055 0.000 0.982 129 Y HN 0.285 nan 8.280 nan 0.000 0.515 130 A N 0.060 122.936 122.820 0.094 0.000 1.859 130 A HA -0.322 3.998 4.320 -0.000 0.000 0.217 130 A C 2.149 179.615 177.584 -0.197 0.000 1.198 130 A CA 2.027 54.113 52.037 0.081 0.000 0.629 130 A CB -1.856 17.325 19.000 0.302 0.000 0.830 130 A HN 0.712 nan 8.150 nan 0.000 0.446 131 Y N 1.041 121.138 120.300 -0.338 0.000 2.139 131 Y HA -0.222 4.328 4.550 0.000 0.000 0.282 131 Y C 1.904 177.553 175.900 -0.418 0.000 1.179 131 Y CA 2.341 60.078 58.100 -0.605 0.000 1.161 131 Y CB -0.191 38.216 38.460 -0.088 0.000 0.970 131 Y HN 0.502 nan 8.280 nan 0.000 0.511 132 E N -1.422 118.568 120.200 -0.350 0.000 2.463 132 E HA 0.025 4.375 4.350 -0.000 0.000 0.193 132 E C -0.503 175.696 176.600 -0.668 0.000 1.041 132 E CA 0.193 56.304 56.400 -0.481 0.000 0.879 132 E CB 0.061 29.585 29.700 -0.294 0.000 0.997 132 E HN 0.599 nan 8.360 nan 0.000 0.478 133 H N -0.272 118.501 119.070 -0.495 0.000 2.695 133 H HA 0.157 4.713 4.556 -0.000 0.000 0.222 133 H C 0.109 175.277 175.328 -0.267 0.000 1.412 133 H CA -0.245 55.552 56.048 -0.418 0.000 1.347 133 H CB 0.102 29.445 29.762 -0.699 0.000 1.858 133 H HN -0.015 nan 8.280 nan 0.000 0.519 134 Q N 0.611 120.300 119.800 -0.185 0.000 2.437 134 Q HA -0.097 4.243 4.340 -0.000 0.000 0.210 134 Q C 0.759 176.780 176.000 0.035 0.000 0.972 134 Q CA 1.248 56.995 55.803 -0.094 0.000 0.903 134 Q CB 0.305 28.948 28.738 -0.159 0.000 0.967 134 Q HN 0.599 nan 8.270 nan 0.000 0.486 135 D N -0.964 119.445 120.400 0.015 0.000 2.349 135 D HA -0.037 4.603 4.640 -0.000 0.000 0.214 135 D C 1.034 177.379 176.300 0.075 0.000 1.063 135 D CA 0.062 54.088 54.000 0.042 0.000 0.847 135 D CB 0.271 41.079 40.800 0.014 0.000 0.933 135 D HN 0.004 nan 8.370 nan 0.000 0.513 136 R N 0.432 121.003 120.500 0.118 0.000 2.472 136 R HA 0.257 4.597 4.340 -0.000 0.000 0.279 136 R C 0.020 176.449 176.300 0.216 0.000 0.953 136 R CA -0.276 55.924 56.100 0.167 0.000 1.088 136 R CB 0.959 31.407 30.300 0.247 0.000 1.197 136 R HN 0.179 nan 8.270 nan 0.000 0.536 137 I N 0.569 121.266 120.570 0.212 0.000 2.377 137 I HA 0.283 4.453 4.170 -0.000 0.000 0.293 137 I C 1.130 177.345 176.117 0.162 0.000 0.987 137 I CA -0.521 60.934 61.300 0.259 0.000 1.185 137 I CB 2.061 40.250 38.000 0.314 0.000 1.341 137 I HN -0.109 nan 8.210 nan 0.000 0.455 138 K N 3.889 124.364 120.400 0.125 0.000 2.287 138 K HA 0.526 4.846 4.320 -0.000 0.000 0.199 138 K C 0.271 176.924 176.600 0.088 0.000 1.061 138 K CA 0.489 56.816 56.287 0.067 0.000 0.976 138 K CB 0.827 33.330 32.500 0.005 0.000 0.898 138 K HN 0.824 nan 8.250 nan 0.000 0.492 139 A N 0.553 123.463 122.820 0.150 0.000 2.597 139 A HA 0.545 4.865 4.320 -0.000 0.000 0.292 139 A C -1.669 176.094 177.584 0.299 0.000 1.057 139 A CA -0.827 51.349 52.037 0.232 0.000 0.674 139 A CB 0.992 20.129 19.000 0.228 0.000 1.278 139 A HN 0.125 nan 8.150 nan 0.000 0.416 140 I N 1.302 122.075 120.570 0.337 0.000 2.499 140 I HA 0.477 4.647 4.170 -0.000 0.000 0.288 140 I C -0.932 175.338 176.117 0.255 0.000 1.048 140 I CA -0.983 60.499 61.300 0.305 0.000 1.062 140 I CB 1.940 40.128 38.000 0.313 0.000 1.238 140 I HN 0.338 nan 8.210 nan 0.000 0.426 141 V N 5.610 125.623 119.914 0.165 0.000 2.435 141 V HA 0.526 4.646 4.120 -0.000 0.000 0.290 141 V C -0.250 175.964 176.094 0.200 0.000 1.030 141 V CA -0.436 61.894 62.300 0.050 0.000 0.881 141 V CB 1.460 33.243 31.823 -0.065 0.000 0.983 141 V HN 0.800 nan 8.190 nan 0.000 0.445 142 H N 4.062 123.193 119.070 0.101 0.000 2.977 142 H HA 0.862 5.418 4.556 -0.000 0.000 0.350 142 H C -1.149 174.238 175.328 0.099 0.000 1.238 142 H CA -1.491 54.661 56.048 0.174 0.000 1.124 142 H CB 2.350 32.304 29.762 0.320 0.000 1.866 142 H HN 0.678 nan 8.280 nan 0.000 0.550 143 M N -0.266 119.424 119.600 0.150 0.000 2.389 143 M HA 0.260 4.740 4.480 -0.000 0.000 0.291 143 M C -1.377 175.035 176.300 0.186 0.000 1.128 143 M CA -0.696 54.552 55.300 -0.088 0.000 0.942 143 M CB 2.695 35.200 32.600 -0.157 0.000 1.783 143 M HN 0.624 nan 8.290 nan 0.000 0.501 144 E N 1.361 121.634 120.200 0.122 0.000 2.160 144 E HA -0.152 4.198 4.350 -0.000 0.000 0.180 144 E C -0.791 176.045 176.600 0.394 0.000 1.452 144 E CA 1.432 57.938 56.400 0.177 0.000 0.683 144 E CB -1.138 28.499 29.700 -0.105 0.000 1.072 144 E HN 0.862 nan 8.360 nan 0.000 0.332 145 S N -2.032 113.965 115.700 0.495 0.000 2.726 145 S HA 0.616 5.086 4.470 -0.000 0.000 0.308 145 S C 0.289 175.070 174.600 0.302 0.000 1.115 145 S CA -1.010 57.424 58.200 0.390 0.000 0.965 145 S CB 2.303 65.835 63.200 0.552 0.000 1.145 145 S HN 0.034 nan 8.310 nan 0.000 0.532 146 V N 2.820 122.826 119.914 0.153 0.000 2.222 146 V HA 0.138 4.258 4.120 -0.000 0.000 0.253 146 V C 1.288 177.591 176.094 0.349 0.000 1.210 146 V CA -0.174 62.157 62.300 0.051 0.000 1.079 146 V CB -0.179 31.453 31.823 -0.317 0.000 1.265 146 V HN 0.840 nan 8.190 nan 0.000 0.494 147 V N -0.374 119.705 119.914 0.275 0.000 2.649 147 V HA 0.220 4.340 4.120 -0.000 0.000 0.248 147 V C 0.610 176.804 176.094 0.168 0.000 1.054 147 V CA 1.270 63.711 62.300 0.235 0.000 1.073 147 V CB 0.240 32.089 31.823 0.043 0.000 0.699 147 V HN 0.672 nan 8.190 nan 0.000 0.463 148 D N -1.278 119.160 120.400 0.064 0.000 2.665 148 D HA 0.426 5.066 4.640 -0.000 0.000 0.287 148 D C -0.578 175.679 176.300 -0.072 0.000 1.266 148 D CA 0.315 54.300 54.000 -0.026 0.000 0.830 148 D CB 2.300 43.062 40.800 -0.063 0.000 1.356 148 D HN 0.271 nan 8.370 nan 0.000 0.437 149 V N -0.856 118.991 119.914 -0.113 0.000 3.441 149 V HA 0.514 4.634 4.120 -0.000 0.000 0.300 149 V C 0.398 176.399 176.094 -0.155 0.000 1.091 149 V CA -0.193 62.025 62.300 -0.138 0.000 1.099 149 V CB 0.365 32.105 31.823 -0.138 0.000 1.138 149 V HN 0.410 nan 8.190 nan 0.000 0.471 150 I N 0.941 121.369 120.570 -0.235 0.000 2.389 150 I HA 0.435 4.605 4.170 -0.000 0.000 0.288 150 I C 0.709 176.637 176.117 -0.315 0.000 0.999 150 I CA -0.331 60.766 61.300 -0.338 0.000 1.129 150 I CB 1.839 39.431 38.000 -0.681 0.000 1.288 150 I HN 0.686 nan 8.210 nan 0.000 0.444 151 E N 2.791 122.850 120.200 -0.235 0.000 2.415 151 E HA 0.102 4.452 4.350 -0.000 0.000 0.197 151 E C 0.211 176.696 176.600 -0.190 0.000 1.007 151 E CA 0.335 56.631 56.400 -0.174 0.000 0.890 151 E CB 0.849 30.486 29.700 -0.104 0.000 0.891 151 E HN 0.572 nan 8.360 nan 0.000 0.496 152 S N -1.391 114.146 115.700 -0.272 0.000 2.606 152 S HA 0.117 4.587 4.470 -0.000 0.000 0.290 152 S C -1.308 173.154 174.600 -0.231 0.000 1.103 152 S CA -0.722 57.364 58.200 -0.191 0.000 0.870 152 S CB -0.334 62.843 63.200 -0.037 0.000 1.077 152 S HN 0.154 nan 8.310 nan 0.000 0.448 153 W N 2.262 123.546 121.300 -0.026 0.000 2.961 153 W HA 0.105 4.765 4.660 -0.000 0.000 0.240 153 W C 1.442 178.086 176.519 0.208 0.000 1.305 153 W CA 0.167 57.529 57.345 0.028 0.000 1.465 153 W CB -0.070 29.371 29.460 -0.032 0.000 1.135 153 W HN 0.736 nan 8.180 nan 0.000 0.688 154 D N 0.950 121.536 120.400 0.310 0.000 2.230 154 D HA -0.226 4.414 4.640 -0.000 0.000 0.189 154 D C 1.630 178.063 176.300 0.221 0.000 1.006 154 D CA 1.667 55.799 54.000 0.221 0.000 0.853 154 D CB -0.413 40.462 40.800 0.126 0.000 0.959 154 D HN 0.211 nan 8.370 nan 0.000 0.449 155 E N -0.656 119.660 120.200 0.193 0.000 2.494 155 E HA -0.019 4.331 4.350 -0.000 0.000 0.193 155 E C 0.141 176.767 176.600 0.044 0.000 1.074 155 E CA -0.084 56.357 56.400 0.068 0.000 0.867 155 E CB -0.148 29.523 29.700 -0.048 0.000 0.924 155 E HN 0.383 nan 8.360 nan 0.000 0.502 156 W N 2.453 123.827 121.300 0.124 0.000 2.375 156 W HA 0.245 4.905 4.660 0.000 0.000 0.336 156 W C -1.651 174.956 176.519 0.147 0.000 1.160 156 W CA -1.873 55.570 57.345 0.164 0.000 1.266 156 W CB 0.140 29.815 29.460 0.357 0.000 1.195 156 W HN -0.149 nan 8.180 nan 0.000 0.599 157 P HA -0.028 nan 4.420 nan 0.000 0.272 157 P C -0.580 176.869 177.300 0.248 0.000 1.230 157 P CA -0.142 63.123 63.100 0.274 0.000 0.788 157 P CB 0.823 32.692 31.700 0.281 0.000 0.949 158 D N 1.347 121.849 120.400 0.170 0.000 2.482 158 D HA 0.056 4.695 4.640 -0.000 0.000 0.244 158 D C 0.906 177.213 176.300 0.011 0.000 1.242 158 D CA 0.133 54.159 54.000 0.044 0.000 1.097 158 D CB -1.035 39.788 40.800 0.039 0.000 1.109 158 D HN 0.303 nan 8.370 nan 0.000 0.510 159 I N -1.077 119.427 120.570 -0.111 0.000 4.147 159 I HA 0.284 4.454 4.170 -0.000 0.000 0.329 159 I C 1.412 177.239 176.117 -0.483 0.000 1.424 159 I CA -0.549 60.676 61.300 -0.124 0.000 1.127 159 I CB 0.328 38.410 38.000 0.138 0.000 1.128 159 I HN 0.076 nan 8.210 nan 0.000 0.417 160 E N 2.012 121.681 120.200 -0.885 0.000 2.097 160 E HA -0.296 4.054 4.350 -0.000 0.000 0.196 160 E C 1.779 178.088 176.600 -0.484 0.000 1.000 160 E CA 2.033 57.755 56.400 -1.130 0.000 0.804 160 E CB 0.244 29.287 29.700 -1.095 0.000 0.740 160 E HN 0.526 nan 8.360 nan 0.000 0.454 161 E N 0.648 120.660 120.200 -0.312 0.000 2.122 161 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 161 E C 1.405 177.922 176.600 -0.139 0.000 0.977 161 E CA 1.078 57.369 56.400 -0.181 0.000 0.820 161 E CB -0.130 29.491 29.700 -0.132 0.000 0.770 161 E HN 0.216 nan 8.360 nan 0.000 0.462 162 D N -0.050 120.273 120.400 -0.129 0.000 2.133 162 D HA -0.171 4.469 4.640 -0.000 0.000 0.195 162 D C 1.601 177.849 176.300 -0.087 0.000 0.997 162 D CA 0.874 54.806 54.000 -0.113 0.000 0.840 162 D CB -0.029 40.759 40.800 -0.020 0.000 0.947 162 D HN 0.204 nan 8.370 nan 0.000 0.452 163 I N 0.673 121.204 120.570 -0.065 0.000 2.233 163 I HA -0.098 4.071 4.170 -0.000 0.000 0.243 163 I C 2.399 178.520 176.117 0.007 0.000 1.093 163 I CA 0.638 61.950 61.300 0.020 0.000 1.380 163 I CB -1.313 36.738 38.000 0.086 0.000 1.067 163 I HN -0.090 nan 8.210 nan 0.000 0.413 164 A N 0.638 123.436 122.820 -0.038 0.000 1.892 164 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 164 A C 2.266 179.831 177.584 -0.032 0.000 1.188 164 A CA 1.654 53.675 52.037 -0.026 0.000 0.631 164 A CB -0.898 18.074 19.000 -0.048 0.000 0.822 164 A HN 0.325 nan 8.150 nan 0.000 0.447 165 L N -0.495 120.691 121.223 -0.062 0.000 2.027 165 L HA -0.057 4.283 4.340 -0.000 0.000 0.206 165 L C 2.404 179.233 176.870 -0.068 0.000 1.074 165 L CA 1.518 56.311 54.840 -0.078 0.000 0.745 165 L CB -0.748 41.236 42.059 -0.125 0.000 0.898 165 L HN 0.425 nan 8.230 nan 0.000 0.433 166 I N -0.690 119.841 120.570 -0.064 0.000 2.194 166 I HA -0.368 3.802 4.170 -0.000 0.000 0.246 166 I C 2.279 178.409 176.117 0.021 0.000 1.093 166 I CA 1.374 62.666 61.300 -0.013 0.000 1.355 166 I CB -0.283 37.756 38.000 0.066 0.000 1.046 166 I HN 0.234 nan 8.210 nan 0.000 0.413 167 K N 0.448 120.863 120.400 0.025 0.000 2.365 167 K HA -0.048 4.272 4.320 -0.000 0.000 0.199 167 K C 1.264 177.870 176.600 0.011 0.000 1.045 167 K CA 0.737 57.040 56.287 0.027 0.000 0.962 167 K CB -0.050 32.470 32.500 0.034 0.000 0.759 167 K HN 0.465 nan 8.250 nan 0.000 0.469 168 S N 0.185 115.883 115.700 -0.003 0.000 2.632 168 S HA 0.045 4.515 4.470 -0.000 0.000 0.267 168 S C 1.092 175.689 174.600 -0.006 0.000 1.193 168 S CA -0.616 57.579 58.200 -0.007 0.000 1.003 168 S CB 1.098 64.288 63.200 -0.017 0.000 1.073 168 S HN 0.157 nan 8.310 nan 0.000 0.553 169 E N -0.270 119.925 120.200 -0.007 0.000 2.427 169 E HA -0.070 4.280 4.350 -0.000 0.000 0.196 169 E C 1.582 178.176 176.600 -0.011 0.000 1.028 169 E CA 0.378 56.776 56.400 -0.005 0.000 0.864 169 E CB -0.064 29.634 29.700 -0.003 0.000 0.813 169 E HN 0.671 nan 8.360 nan 0.000 0.514 170 E N -0.143 120.043 120.200 -0.023 0.000 2.110 170 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 170 E C 1.851 178.423 176.600 -0.047 0.000 0.988 170 E CA 1.432 57.810 56.400 -0.037 0.000 0.804 170 E CB -0.650 29.018 29.700 -0.054 0.000 0.745 170 E HN 0.335 nan 8.360 nan 0.000 0.458 171 G N 0.280 109.055 108.800 -0.040 0.000 2.469 171 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.219 171 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.219 171 G C 1.479 176.380 174.900 0.002 0.000 1.150 171 G CA 1.054 46.136 45.100 -0.030 0.000 0.763 171 G HN 0.317 nan 8.290 nan 0.000 0.561 172 E N 0.397 120.603 120.200 0.010 0.000 2.160 172 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 172 E C 2.611 179.223 176.600 0.021 0.000 0.991 172 E CA 1.078 57.491 56.400 0.021 0.000 0.810 172 E CB 0.078 29.788 29.700 0.018 0.000 0.742 172 E HN 0.325 nan 8.360 nan 0.000 0.466 173 K N -0.268 120.135 120.400 0.005 0.000 2.076 173 K HA 0.014 4.334 4.320 -0.000 0.000 0.204 173 K C 2.174 178.781 176.600 0.013 0.000 1.051 173 K CA 0.926 57.218 56.287 0.008 0.000 0.949 173 K CB -0.268 32.229 32.500 -0.004 0.000 0.726 173 K HN 0.250 nan 8.250 nan 0.000 0.443 174 M N 0.690 120.278 119.600 -0.020 0.000 2.065 174 M HA -0.172 4.308 4.480 -0.000 0.000 0.259 174 M C 2.305 178.648 176.300 0.072 0.000 1.069 174 M CA 1.633 56.913 55.300 -0.033 0.000 1.110 174 M CB -0.324 32.133 32.600 -0.238 0.000 1.328 174 M HN -0.133 nan 8.290 nan 0.000 0.405 175 V N -0.203 119.761 119.914 0.083 0.000 2.436 175 V HA -0.076 4.044 4.120 -0.000 0.000 0.240 175 V C 2.115 178.269 176.094 0.099 0.000 1.040 175 V CA 0.986 63.376 62.300 0.151 0.000 1.052 175 V CB -0.408 31.543 31.823 0.213 0.000 0.707 175 V HN 0.412 nan 8.190 nan 0.000 0.469 176 L N -0.192 121.073 121.223 0.069 0.000 2.072 176 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 176 L C 2.411 179.318 176.870 0.063 0.000 1.079 176 L CA 1.619 56.495 54.840 0.059 0.000 0.752 176 L CB -0.569 41.519 42.059 0.047 0.000 0.906 176 L HN 0.363 nan 8.230 nan 0.000 0.436 177 E N -0.012 120.222 120.200 0.057 0.000 2.102 177 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 177 E C 1.324 177.964 176.600 0.067 0.000 0.971 177 E CA 0.648 57.081 56.400 0.055 0.000 0.821 177 E CB 0.175 29.899 29.700 0.041 0.000 0.777 177 E HN 0.375 nan 8.360 nan 0.000 0.460 178 N N 0.271 119.018 118.700 0.078 0.000 2.184 178 N HA 0.004 4.744 4.740 -0.000 0.000 0.206 178 N C -0.253 175.328 175.510 0.119 0.000 1.151 178 N CA 0.103 53.208 53.050 0.092 0.000 0.878 178 N CB 0.624 39.165 38.487 0.090 0.000 1.014 178 N HN -0.009 nan 8.380 nan 0.000 0.512 179 N N 0.320 119.098 118.700 0.130 0.000 2.735 179 N HA -0.239 4.501 4.740 -0.000 0.000 0.248 179 N C 0.570 176.172 175.510 0.154 0.000 1.083 179 N CA -0.013 53.121 53.050 0.140 0.000 0.703 179 N CB -1.757 36.809 38.487 0.132 0.000 1.005 179 N HN 0.296 nan 8.380 nan 0.000 0.550 180 F N -0.032 119.903 119.950 -0.025 0.000 2.147 180 F HA -0.186 4.341 4.527 0.000 0.000 0.301 180 F C 1.614 177.290 175.800 -0.207 0.000 1.084 180 F CA 1.923 59.826 58.000 -0.162 0.000 1.268 180 F CB -0.335 38.477 39.000 -0.314 0.000 1.009 180 F HN 0.209 nan 8.300 nan 0.000 0.486 181 F N -0.479 119.525 119.950 0.090 0.000 2.163 181 F HA -0.111 4.416 4.527 -0.000 0.000 0.297 181 F C 2.254 178.029 175.800 -0.041 0.000 1.094 181 F CA 1.341 59.344 58.000 0.004 0.000 1.290 181 F CB -1.077 38.008 39.000 0.141 0.000 1.017 181 F HN -0.207 nan 8.300 nan 0.000 0.483 182 V N -0.268 119.743 119.914 0.162 0.000 2.270 182 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 182 V C 2.235 178.428 176.094 0.165 0.000 1.043 182 V CA 1.803 64.180 62.300 0.127 0.000 1.014 182 V CB -0.535 31.379 31.823 0.152 0.000 0.645 182 V HN 0.232 nan 8.190 nan 0.000 0.447 183 E N -0.100 120.171 120.200 0.119 0.000 2.158 183 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 183 E C 2.080 178.638 176.600 -0.070 0.000 0.982 183 E CA 1.544 58.009 56.400 0.109 0.000 0.823 183 E CB 0.003 29.755 29.700 0.087 0.000 0.766 183 E HN 0.637 nan 8.360 nan 0.000 0.468 184 T N 0.132 114.544 114.554 -0.237 0.000 3.205 184 T HA 0.051 4.401 4.350 -0.000 0.000 0.238 184 T C 2.128 176.590 174.700 -0.396 0.000 0.974 184 T CA 0.293 62.168 62.100 -0.374 0.000 1.246 184 T CB -0.273 68.217 68.868 -0.630 0.000 1.007 184 T HN -0.122 nan 8.240 nan 0.000 0.414 185 V N 2.298 121.866 119.914 -0.578 0.000 2.343 185 V HA -0.105 4.015 4.120 -0.000 0.000 0.247 185 V C 2.415 178.502 176.094 -0.012 0.000 1.051 185 V CA 1.423 63.541 62.300 -0.303 0.000 1.036 185 V CB -0.676 31.034 31.823 -0.188 0.000 0.654 185 V HN 0.260 nan 8.190 nan 0.000 0.451 186 L N 1.618 122.836 121.223 -0.009 0.000 1.948 186 L HA -0.058 4.282 4.340 -0.000 0.000 0.212 186 L C 0.083 176.897 176.870 -0.092 0.000 1.074 186 L CA 2.594 57.361 54.840 -0.121 0.000 0.753 186 L CB -1.800 40.085 42.059 -0.291 0.000 0.888 186 L HN 0.250 nan 8.230 nan 0.000 0.432 187 P HA -0.177 nan 4.420 nan 0.000 0.218 187 P C 1.871 179.121 177.300 -0.082 0.000 1.148 187 P CA 1.874 64.921 63.100 -0.087 0.000 0.822 187 P CB -0.179 31.433 31.700 -0.146 0.000 0.784 188 S N -0.294 115.347 115.700 -0.099 0.000 2.419 188 S HA -0.097 4.373 4.470 -0.000 0.000 0.233 188 S C 1.427 175.969 174.600 -0.096 0.000 1.016 188 S CA 1.043 59.176 58.200 -0.111 0.000 0.974 188 S CB -0.611 62.495 63.200 -0.157 0.000 0.786 188 S HN 0.013 nan 8.310 nan 0.000 0.492 189 K N 1.003 121.389 120.400 -0.023 0.000 2.576 189 K HA 0.393 4.713 4.320 -0.000 0.000 0.209 189 K C -0.568 176.129 176.600 0.162 0.000 1.049 189 K CA -0.021 56.276 56.287 0.016 0.000 1.140 189 K CB 0.198 32.678 32.500 -0.032 0.000 0.871 189 K HN 0.446 nan 8.250 nan 0.000 0.479 190 I N 0.402 121.016 120.570 0.073 0.000 2.474 190 I HA 0.256 4.426 4.170 -0.000 0.000 0.294 190 I C 1.401 177.514 176.117 -0.006 0.000 1.005 190 I CA -0.602 60.725 61.300 0.044 0.000 1.113 190 I CB 1.912 39.923 38.000 0.019 0.000 1.289 190 I HN -0.140 nan 8.210 nan 0.000 0.436 191 M N 3.868 123.462 119.600 -0.011 0.000 2.064 191 M HA -0.051 4.429 4.480 -0.000 0.000 0.260 191 M C 1.332 177.610 176.300 -0.036 0.000 1.073 191 M CA 1.648 56.933 55.300 -0.026 0.000 1.124 191 M CB -0.169 32.418 32.600 -0.022 0.000 1.326 191 M HN 0.574 nan 8.290 nan 0.000 0.410 192 R N 1.539 122.022 120.500 -0.029 0.000 2.840 192 R HA 0.174 4.514 4.340 -0.000 0.000 0.282 192 R C -0.137 176.134 176.300 -0.048 0.000 1.133 192 R CA -0.311 55.769 56.100 -0.034 0.000 1.208 192 R CB 0.307 30.602 30.300 -0.009 0.000 1.160 192 R HN -0.010 nan 8.270 nan 0.000 0.576 193 K N 0.979 121.337 120.400 -0.071 0.000 2.182 193 K HA 0.282 4.602 4.320 -0.000 0.000 0.262 193 K C -0.639 175.998 176.600 0.062 0.000 0.957 193 K CA -0.642 55.587 56.287 -0.097 0.000 0.842 193 K CB 1.069 33.375 32.500 -0.324 0.000 1.099 193 K HN 0.490 nan 8.250 nan 0.000 0.438 194 L N 3.478 124.760 121.223 0.099 0.000 2.417 194 L HA 0.146 4.486 4.340 -0.000 0.000 0.268 194 L C 0.624 177.675 176.870 0.303 0.000 1.158 194 L CA -0.548 54.410 54.840 0.196 0.000 0.819 194 L CB 0.755 42.952 42.059 0.230 0.000 1.112 194 L HN 0.635 nan 8.230 nan 0.000 0.458 195 E N 3.051 123.392 120.200 0.235 0.000 2.398 195 E HA 0.035 4.385 4.350 -0.000 0.000 0.263 195 E C -1.581 175.120 176.600 0.168 0.000 1.046 195 E CA -1.775 54.704 56.400 0.132 0.000 0.908 195 E CB 0.355 30.051 29.700 -0.006 0.000 0.963 195 E HN 0.328 nan 8.360 nan 0.000 0.431 196 P HA -0.170 nan 4.420 nan 0.000 0.216 196 P C 0.700 178.085 177.300 0.142 0.000 1.150 196 P CA 1.410 64.604 63.100 0.156 0.000 0.843 196 P CB 0.391 32.147 31.700 0.093 0.000 0.787 197 E N -0.069 120.169 120.200 0.062 0.000 2.072 197 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 197 E C 2.018 178.606 176.600 -0.020 0.000 0.985 197 E CA 1.090 57.493 56.400 0.005 0.000 0.801 197 E CB -0.753 28.931 29.700 -0.026 0.000 0.750 197 E HN 0.424 nan 8.360 nan 0.000 0.452 198 E N -0.061 120.177 120.200 0.064 0.000 2.058 198 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 198 E C 1.865 178.535 176.600 0.117 0.000 0.997 198 E CA 1.101 57.572 56.400 0.118 0.000 0.801 198 E CB -0.276 29.552 29.700 0.213 0.000 0.746 198 E HN 0.244 nan 8.360 nan 0.000 0.450 199 F N 1.455 121.461 119.950 0.093 0.000 2.216 199 F HA -0.108 4.419 4.527 -0.000 0.000 0.300 199 F C 2.153 178.001 175.800 0.079 0.000 1.085 199 F CA 1.221 59.301 58.000 0.134 0.000 1.326 199 F CB -0.163 38.895 39.000 0.097 0.000 1.027 199 F HN -0.062 nan 8.300 nan 0.000 0.497 200 A N 0.442 123.217 122.820 -0.075 0.000 1.969 200 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 200 A C 2.363 179.813 177.584 -0.223 0.000 1.169 200 A CA 1.424 53.368 52.037 -0.155 0.000 0.635 200 A CB -1.452 17.540 19.000 -0.013 0.000 0.810 200 A HN 0.480 nan 8.150 nan 0.000 0.445 201 A N -1.855 120.743 122.820 -0.369 0.000 2.067 201 A HA 0.021 4.341 4.320 -0.000 0.000 0.219 201 A C 1.953 179.247 177.584 -0.484 0.000 1.158 201 A CA 1.293 52.983 52.037 -0.579 0.000 0.661 201 A CB -0.585 17.555 19.000 -1.433 0.000 0.801 201 A HN 0.561 nan 8.150 nan 0.000 0.452 202 Y N -1.464 118.615 120.300 -0.369 0.000 2.314 202 Y HA 0.047 4.597 4.550 0.000 0.000 0.294 202 Y C 2.060 177.820 175.900 -0.234 0.000 1.119 202 Y CA 0.751 58.697 58.100 -0.257 0.000 1.179 202 Y CB -0.319 37.983 38.460 -0.265 0.000 1.025 202 Y HN 0.299 nan 8.280 nan 0.000 0.541 203 L N 0.527 121.578 121.223 -0.287 0.000 2.093 203 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 203 L C 2.243 179.066 176.870 -0.077 0.000 1.085 203 L CA 1.775 56.493 54.840 -0.205 0.000 0.755 203 L CB -0.787 41.064 42.059 -0.347 0.000 0.904 203 L HN 0.139 nan 8.230 nan 0.000 0.435 204 E N 0.085 120.232 120.200 -0.089 0.000 2.065 204 E HA -0.212 4.138 4.350 -0.000 0.000 0.201 204 E C -0.351 176.131 176.600 -0.196 0.000 1.016 204 E CA 2.182 58.537 56.400 -0.075 0.000 0.818 204 E CB -1.422 28.315 29.700 0.062 0.000 0.749 204 E HN 0.323 nan 8.360 nan 0.000 0.453 205 P HA -0.132 nan 4.420 nan 0.000 0.216 205 P C 0.110 177.043 177.300 -0.611 0.000 1.153 205 P CA 1.337 64.037 63.100 -0.665 0.000 0.858 205 P CB -0.029 30.962 31.700 -1.181 0.000 0.789 206 F N -1.496 118.440 119.950 -0.023 0.000 2.928 206 F HA 0.341 4.868 4.527 0.000 0.000 0.337 206 F C 1.630 177.433 175.800 0.005 0.000 1.259 206 F CA -0.603 57.395 58.000 -0.003 0.000 1.267 206 F CB -0.248 38.767 39.000 0.025 0.000 0.986 206 F HN -0.216 nan 8.300 nan 0.000 0.507 207 K N 0.039 120.495 120.400 0.093 0.000 2.098 207 K HA 0.026 4.346 4.320 -0.000 0.000 0.203 207 K C 0.613 177.259 176.600 0.076 0.000 1.051 207 K CA 0.710 57.039 56.287 0.069 0.000 0.957 207 K CB 0.332 32.842 32.500 0.017 0.000 0.738 207 K HN 0.065 nan 8.250 nan 0.000 0.447 208 E N 2.225 122.463 120.200 0.063 0.000 2.366 208 E HA 0.059 4.409 4.350 -0.000 0.000 0.266 208 E C -0.409 176.242 176.600 0.085 0.000 1.051 208 E CA 0.088 56.525 56.400 0.061 0.000 0.884 208 E CB 1.088 30.812 29.700 0.040 0.000 1.006 208 E HN 0.136 nan 8.360 nan 0.000 0.417 209 K N 0.541 120.984 120.400 0.071 0.000 2.230 209 K HA 0.331 4.651 4.320 -0.000 0.000 0.253 209 K C 0.761 177.402 176.600 0.068 0.000 1.008 209 K CA 0.527 56.857 56.287 0.072 0.000 0.910 209 K CB 0.269 32.804 32.500 0.057 0.000 0.994 209 K HN 0.760 nan 8.250 nan 0.000 0.495 210 G N 1.176 110.015 108.800 0.065 0.000 2.508 210 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.220 210 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.220 210 G C 0.588 175.525 174.900 0.061 0.000 1.287 210 G CA 0.315 45.449 45.100 0.056 0.000 0.916 210 G HN 0.628 nan 8.290 nan 0.000 0.574 211 E N -0.488 119.744 120.200 0.055 0.000 2.209 211 E HA -0.023 4.327 4.350 -0.000 0.000 0.196 211 E C 2.572 179.210 176.600 0.064 0.000 0.993 211 E CA 2.064 58.498 56.400 0.056 0.000 0.819 211 E CB -0.320 29.412 29.700 0.054 0.000 0.745 211 E HN 1.146 nan 8.360 nan 0.000 0.477 212 V N 0.463 120.425 119.914 0.079 0.000 2.660 212 V HA -0.263 3.857 4.120 -0.000 0.000 0.257 212 V C 1.751 177.965 176.094 0.200 0.000 1.088 212 V CA 2.116 64.480 62.300 0.106 0.000 1.106 212 V CB -0.296 31.586 31.823 0.099 0.000 0.686 212 V HN 0.249 nan 8.190 nan 0.000 0.481 213 R N -0.754 119.834 120.500 0.147 0.000 2.313 213 R HA 0.009 4.349 4.340 -0.000 0.000 0.199 213 R C 2.163 178.382 176.300 -0.134 0.000 0.958 213 R CA 0.408 56.511 56.100 0.006 0.000 1.047 213 R CB -0.266 30.035 30.300 0.000 0.000 0.955 213 R HN 0.370 nan 8.270 nan 0.000 0.481 214 R N 1.824 122.280 120.500 -0.074 0.000 2.113 214 R HA -0.130 4.210 4.340 -0.000 0.000 0.244 214 R C -1.005 175.185 176.300 -0.184 0.000 1.142 214 R CA 1.827 57.874 56.100 -0.087 0.000 0.953 214 R CB -1.295 29.002 30.300 -0.006 0.000 0.860 214 R HN 0.118 nan 8.270 nan 0.000 0.438 215 P HA -0.150 nan 4.420 nan 0.000 0.216 215 P C 1.011 178.194 177.300 -0.195 0.000 1.153 215 P CA 2.424 65.319 63.100 -0.343 0.000 0.858 215 P CB -0.378 31.129 31.700 -0.321 0.000 0.789 216 T N -3.537 110.867 114.554 -0.250 0.000 3.007 216 T HA -0.086 4.264 4.350 -0.000 0.000 0.270 216 T C 1.607 176.190 174.700 -0.194 0.000 1.107 216 T CA 0.667 62.619 62.100 -0.246 0.000 1.118 216 T CB -0.832 67.824 68.868 -0.353 0.000 0.889 216 T HN -0.055 nan 8.240 nan 0.000 0.506 217 L N 0.745 121.933 121.223 -0.058 0.000 2.253 217 L HA 0.364 4.704 4.340 -0.000 0.000 0.205 217 L C 2.565 179.435 176.870 0.001 0.000 1.078 217 L CA 1.002 55.873 54.840 0.052 0.000 0.805 217 L CB -0.504 41.593 42.059 0.063 0.000 0.963 217 L HN 0.164 nan 8.230 nan 0.000 0.459 218 S N -0.986 114.671 115.700 -0.072 0.000 2.368 218 S HA -0.192 4.278 4.470 -0.000 0.000 0.224 218 S C 1.627 176.124 174.600 -0.173 0.000 1.029 218 S CA 1.625 59.753 58.200 -0.119 0.000 0.988 218 S CB -0.591 62.522 63.200 -0.146 0.000 0.838 218 S HN 0.567 nan 8.310 nan 0.000 0.462 219 W N 2.284 123.410 121.300 -0.289 0.000 2.315 219 W HA -0.137 4.522 4.660 -0.000 0.000 0.323 219 W C -0.719 175.525 176.519 -0.458 0.000 1.233 219 W CA 0.975 57.951 57.345 -0.614 0.000 1.267 219 W CB -1.363 27.715 29.460 -0.636 0.000 1.160 219 W HN 0.278 nan 8.180 nan 0.000 0.474 220 P HA -0.165 nan 4.420 nan 0.000 0.218 220 P C 0.903 178.336 177.300 0.222 0.000 1.148 220 P CA 1.786 65.048 63.100 0.270 0.000 0.822 220 P CB -0.244 31.631 31.700 0.292 0.000 0.784 221 R N -0.150 120.416 120.500 0.110 0.000 2.193 221 R HA -0.075 4.265 4.340 -0.000 0.000 0.229 221 R C 1.981 178.321 176.300 0.066 0.000 1.110 221 R CA 0.757 56.903 56.100 0.076 0.000 0.988 221 R CB -0.381 29.936 30.300 0.030 0.000 0.871 221 R HN 0.209 nan 8.270 nan 0.000 0.458 222 E N 0.845 121.058 120.200 0.023 0.000 2.472 222 E HA -0.106 4.244 4.350 -0.000 0.000 0.200 222 E C 0.727 177.511 176.600 0.306 0.000 1.046 222 E CA 0.170 56.599 56.400 0.047 0.000 0.871 222 E CB -0.254 29.292 29.700 -0.257 0.000 0.806 222 E HN 0.413 nan 8.360 nan 0.000 0.533 223 I N 3.644 124.431 120.570 0.361 0.000 2.919 223 I HA -0.076 4.094 4.170 -0.000 0.000 0.299 223 I C -1.767 174.437 176.117 0.144 0.000 1.221 223 I CA -0.868 60.640 61.300 0.346 0.000 1.424 223 I CB 0.730 38.850 38.000 0.200 0.000 1.358 223 I HN -0.200 nan 8.210 nan 0.000 0.551 224 P HA 0.080 nan 4.420 nan 0.000 0.232 224 P C -0.664 176.561 177.300 -0.126 0.000 1.738 224 P CA 0.064 63.154 63.100 -0.017 0.000 0.948 224 P CB -0.336 31.339 31.700 -0.041 0.000 1.943 225 L N 0.773 121.918 121.223 -0.131 0.000 2.369 225 L HA 0.065 4.405 4.340 -0.000 0.000 0.279 225 L C 2.163 178.956 176.870 -0.128 0.000 1.108 225 L CA -0.434 54.291 54.840 -0.192 0.000 0.852 225 L CB 0.949 42.913 42.059 -0.159 0.000 1.169 225 L HN -0.077 nan 8.230 nan 0.000 0.452 226 V N 2.482 122.309 119.914 -0.147 0.000 2.278 226 V HA -0.265 3.855 4.120 -0.000 0.000 0.251 226 V C 1.079 177.129 176.094 -0.075 0.000 1.062 226 V CA 1.776 64.013 62.300 -0.104 0.000 1.038 226 V CB -0.477 31.281 31.823 -0.108 0.000 0.646 226 V HN 0.667 nan 8.190 nan 0.000 0.447 227 K N -0.447 119.908 120.400 -0.075 0.000 2.300 227 K HA 0.526 4.846 4.320 -0.000 0.000 0.264 227 K C 0.537 177.123 176.600 -0.023 0.000 1.083 227 K CA 0.586 56.849 56.287 -0.040 0.000 0.958 227 K CB 0.914 33.398 32.500 -0.027 0.000 1.318 227 K HN 0.373 nan 8.250 nan 0.000 0.448 228 G N 1.650 110.441 108.800 -0.015 0.000 2.421 228 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.188 228 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.188 228 G C 0.432 175.335 174.900 0.005 0.000 1.001 228 G CA -0.460 44.643 45.100 0.004 0.000 0.693 228 G HN 0.738 nan 8.290 nan 0.000 0.479 229 G N 0.405 109.198 108.800 -0.011 0.000 2.507 229 G HA2 0.511 4.471 3.960 -0.000 0.000 0.271 229 G HA3 0.511 4.471 3.960 -0.000 0.000 0.271 229 G C 0.079 174.980 174.900 0.001 0.000 1.189 229 G CA -0.468 44.631 45.100 -0.001 0.000 0.859 229 G HN 0.375 nan 8.290 nan 0.000 0.542 230 K N 2.330 122.738 120.400 0.013 0.000 2.453 230 K HA 0.033 4.353 4.320 -0.000 0.000 0.280 230 K C -1.388 175.209 176.600 -0.004 0.000 1.045 230 K CA -0.860 55.431 56.287 0.006 0.000 1.059 230 K CB 1.406 33.914 32.500 0.013 0.000 0.901 230 K HN 0.288 nan 8.250 nan 0.000 0.475 231 P HA -0.182 nan 4.420 nan 0.000 0.223 231 P C 0.406 177.689 177.300 -0.029 0.000 1.151 231 P CA 1.156 64.242 63.100 -0.023 0.000 0.787 231 P CB 0.219 31.907 31.700 -0.020 0.000 0.788 232 D N 0.365 120.752 120.400 -0.022 0.000 2.103 232 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 232 D C 1.948 178.222 176.300 -0.043 0.000 0.978 232 D CA 0.885 54.868 54.000 -0.029 0.000 0.829 232 D CB -1.405 39.386 40.800 -0.016 0.000 0.981 232 D HN 0.029 nan 8.370 nan 0.000 0.464 233 V N 0.882 120.785 119.914 -0.018 0.000 2.407 233 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 233 V C 2.909 178.980 176.094 -0.038 0.000 1.055 233 V CA 1.124 63.425 62.300 0.002 0.000 1.049 233 V CB -0.383 31.496 31.823 0.093 0.000 0.662 233 V HN 0.099 nan 8.190 nan 0.000 0.455 234 V N 0.000 119.889 119.914 -0.041 0.000 2.392 234 V HA -0.372 3.747 4.120 -0.000 0.000 0.249 234 V C 2.446 178.465 176.094 -0.125 0.000 1.059 234 V CA 2.544 64.796 62.300 -0.080 0.000 1.051 234 V CB -0.633 31.150 31.823 -0.066 0.000 0.658 234 V HN 0.685 nan 8.190 nan 0.000 0.455 235 Q N -0.310 119.424 119.800 -0.111 0.000 2.079 235 Q HA -0.186 4.154 4.340 -0.000 0.000 0.200 235 Q C 2.244 178.121 176.000 -0.205 0.000 0.974 235 Q CA 1.941 57.666 55.803 -0.131 0.000 0.840 235 Q CB -0.199 28.488 28.738 -0.085 0.000 0.898 235 Q HN 0.621 nan 8.270 nan 0.000 0.430 236 I N 0.204 120.644 120.570 -0.216 0.000 2.151 236 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 236 I C 2.230 178.038 176.117 -0.515 0.000 1.080 236 I CA 1.080 62.186 61.300 -0.323 0.000 1.339 236 I CB -0.170 37.621 38.000 -0.348 0.000 1.039 236 I HN 0.126 nan 8.210 nan 0.000 0.409 237 V N 0.332 119.919 119.914 -0.546 0.000 2.307 237 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 237 V C 2.566 178.181 176.094 -0.798 0.000 1.045 237 V CA 1.824 63.535 62.300 -0.982 0.000 1.024 237 V CB -0.778 30.765 31.823 -0.467 0.000 0.651 237 V HN 0.383 nan 8.190 nan 0.000 0.449 238 R N 0.262 120.507 120.500 -0.425 0.000 2.091 238 R HA -0.203 4.137 4.340 -0.000 0.000 0.238 238 R C 2.233 178.352 176.300 -0.302 0.000 1.136 238 R CA 1.963 57.891 56.100 -0.286 0.000 0.959 238 R CB -0.261 29.927 30.300 -0.186 0.000 0.856 238 R HN 0.519 nan 8.270 nan 0.000 0.437 239 N N 0.071 118.541 118.700 -0.383 0.000 2.084 239 N HA -0.194 4.545 4.740 -0.000 0.000 0.190 239 N C 1.609 176.788 175.510 -0.551 0.000 1.030 239 N CA 1.642 54.407 53.050 -0.475 0.000 0.849 239 N CB -0.527 37.576 38.487 -0.639 0.000 1.012 239 N HN 0.458 nan 8.380 nan 0.000 0.423 240 Y N 0.168 120.202 120.300 -0.443 0.000 2.457 240 Y HA 0.224 4.774 4.550 0.000 0.000 0.292 240 Y C 1.726 177.556 175.900 -0.117 0.000 1.125 240 Y CA 0.296 58.264 58.100 -0.220 0.000 1.254 240 Y CB -1.105 37.362 38.460 0.012 0.000 1.012 240 Y HN 0.010 nan 8.280 nan 0.000 0.555 241 N N 1.474 120.179 118.700 0.008 0.000 2.084 241 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 241 N C 1.960 177.507 175.510 0.062 0.000 1.030 241 N CA 1.703 54.805 53.050 0.086 0.000 0.849 241 N CB -0.167 38.335 38.487 0.025 0.000 1.012 241 N HN 0.526 nan 8.380 nan 0.000 0.423 242 A N 0.365 123.194 122.820 0.015 0.000 1.902 242 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 242 A C 2.141 179.767 177.584 0.070 0.000 1.181 242 A CA 1.334 53.396 52.037 0.042 0.000 0.623 242 A CB -1.208 17.811 19.000 0.031 0.000 0.818 242 A HN 0.629 nan 8.150 nan 0.000 0.443 243 Y N 0.601 120.912 120.300 0.017 0.000 2.128 243 Y HA -0.211 4.339 4.550 -0.000 0.000 0.284 243 Y C 1.832 177.711 175.900 -0.035 0.000 1.154 243 Y CA 1.987 60.134 58.100 0.079 0.000 1.149 243 Y CB -0.537 38.099 38.460 0.292 0.000 0.976 243 Y HN 0.189 nan 8.280 nan 0.000 0.505 244 L N 0.079 120.912 121.223 -0.650 0.000 2.056 244 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 244 L C 2.769 179.322 176.870 -0.528 0.000 1.078 244 L CA 1.454 55.714 54.840 -0.968 0.000 0.749 244 L CB -0.540 40.565 42.059 -1.590 0.000 0.901 244 L HN 0.179 nan 8.230 nan 0.000 0.433 245 R N -0.055 120.348 120.500 -0.161 0.000 2.117 245 R HA -0.166 4.174 4.340 -0.000 0.000 0.243 245 R C 2.040 178.332 176.300 -0.013 0.000 1.143 245 R CA 1.500 57.648 56.100 0.080 0.000 0.968 245 R CB -0.362 30.007 30.300 0.114 0.000 0.863 245 R HN 0.345 nan 8.270 nan 0.000 0.444 246 A N 0.696 123.475 122.820 -0.069 0.000 2.251 246 A HA 0.005 4.325 4.320 -0.000 0.000 0.209 246 A C 0.971 178.508 177.584 -0.077 0.000 1.187 246 A CA 0.209 52.222 52.037 -0.039 0.000 0.823 246 A CB 0.146 19.151 19.000 0.008 0.000 0.846 246 A HN 0.263 nan 8.150 nan 0.000 0.486 247 S N 0.341 115.929 115.700 -0.186 0.000 3.983 247 S HA 0.128 4.598 4.470 -0.000 0.000 0.194 247 S C 0.013 174.562 174.600 -0.085 0.000 1.464 247 S CA -0.345 57.736 58.200 -0.199 0.000 1.021 247 S CB -0.217 62.707 63.200 -0.460 0.000 1.424 247 S HN 0.376 nan 8.310 nan 0.000 0.473 248 D N 2.298 122.681 120.400 -0.029 0.000 2.149 248 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 248 D C 0.512 176.822 176.300 0.018 0.000 0.990 248 D CA 1.194 55.198 54.000 0.006 0.000 0.839 248 D CB -0.083 40.726 40.800 0.015 0.000 0.948 248 D HN 0.560 nan 8.370 nan 0.000 0.460 249 D N 0.102 120.511 120.400 0.016 0.000 2.325 249 D HA 0.048 4.688 4.640 -0.000 0.000 0.225 249 D C 0.226 176.547 176.300 0.034 0.000 1.096 249 D CA -0.140 53.876 54.000 0.026 0.000 0.844 249 D CB 0.188 41.004 40.800 0.027 0.000 0.925 249 D HN 0.107 nan 8.370 nan 0.000 0.513 250 L N 2.156 123.397 121.223 0.029 0.000 2.283 250 L HA 0.378 4.718 4.340 -0.000 0.000 0.281 250 L C -2.626 174.297 176.870 0.088 0.000 1.033 250 L CA -2.185 52.686 54.840 0.052 0.000 0.848 250 L CB 1.177 43.250 42.059 0.023 0.000 1.226 250 L HN -0.320 nan 8.230 nan 0.000 0.429 251 P HA 0.171 nan 4.420 nan 0.000 0.267 251 P C -1.301 176.225 177.300 0.376 0.000 1.209 251 P CA 0.180 63.396 63.100 0.193 0.000 0.763 251 P CB 0.368 32.104 31.700 0.060 0.000 0.816 252 K N 2.258 122.884 120.400 0.377 0.000 2.395 252 K HA 0.740 5.060 4.320 -0.000 0.000 0.247 252 K C -1.170 175.381 176.600 -0.082 0.000 0.973 252 K CA -1.074 55.372 56.287 0.265 0.000 0.828 252 K CB 1.867 34.489 32.500 0.204 0.000 1.272 252 K HN 0.178 nan 8.250 nan 0.000 0.439 253 L N 1.779 122.754 121.223 -0.413 0.000 2.410 253 L HA 0.526 4.866 4.340 -0.000 0.000 0.270 253 L C -1.820 174.811 176.870 -0.398 0.000 0.983 253 L CA -0.563 53.858 54.840 -0.697 0.000 0.822 253 L CB 1.396 42.631 42.059 -1.373 0.000 1.285 253 L HN 0.610 nan 8.230 nan 0.000 0.409 254 F N 6.026 125.573 119.950 -0.671 0.000 2.426 254 F HA 0.611 5.138 4.527 -0.000 0.000 0.348 254 F C -0.590 174.957 175.800 -0.421 0.000 1.124 254 F CA -0.800 56.790 58.000 -0.683 0.000 1.008 254 F CB 1.054 39.560 39.000 -0.823 0.000 1.139 254 F HN 0.336 nan 8.300 nan 0.000 0.452 255 I N 5.651 125.719 120.570 -0.836 0.000 2.307 255 I HA 0.176 4.346 4.170 -0.000 0.000 0.287 255 I C -0.020 175.612 176.117 -0.808 0.000 1.054 255 I CA -0.447 60.499 61.300 -0.591 0.000 1.218 255 I CB 0.939 38.748 38.000 -0.318 0.000 1.398 255 I HN 0.587 nan 8.210 nan 0.000 0.475 256 E N 4.160 124.019 120.200 -0.567 0.000 2.373 256 E HA 0.135 4.485 4.350 -0.000 0.000 0.267 256 E C -0.454 176.019 176.600 -0.213 0.000 1.032 256 E CA 0.019 56.211 56.400 -0.348 0.000 0.889 256 E CB 0.946 30.632 29.700 -0.023 0.000 0.984 256 E HN 0.472 nan 8.360 nan 0.000 0.425 257 S N 2.937 118.540 115.700 -0.162 0.000 2.451 257 S HA 0.231 4.701 4.470 -0.000 0.000 0.301 257 S C -1.388 173.183 174.600 -0.049 0.000 1.116 257 S CA -0.801 57.335 58.200 -0.107 0.000 1.093 257 S CB 1.002 64.124 63.200 -0.129 0.000 1.017 257 S HN 0.539 nan 8.310 nan 0.000 0.482 258 D N 4.514 124.895 120.400 -0.032 0.000 2.505 258 D HA 0.478 5.118 4.640 -0.000 0.000 0.250 258 D C -1.715 174.582 176.300 -0.006 0.000 1.164 258 D CA -2.063 51.931 54.000 -0.010 0.000 0.870 258 D CB 1.804 42.602 40.800 -0.004 0.000 1.160 258 D HN 0.242 nan 8.370 nan 0.000 0.549 259 P HA 0.176 nan 4.420 nan 0.000 0.229 259 P C 0.715 178.027 177.300 0.020 0.000 1.160 259 P CA 0.625 63.734 63.100 0.015 0.000 0.777 259 P CB 0.102 31.818 31.700 0.026 0.000 0.814 260 G N -0.005 108.803 108.800 0.013 0.000 2.828 260 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.463 260 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.463 260 G C -0.233 174.723 174.900 0.093 0.000 1.394 260 G CA -0.126 44.978 45.100 0.006 0.000 0.862 260 G HN 0.176 nan 8.290 nan 0.000 0.540 261 F N -0.174 119.672 119.950 -0.172 0.000 2.480 261 F HA 0.474 5.001 4.527 -0.000 0.000 0.280 261 F C 1.764 177.505 175.800 -0.097 0.000 1.002 261 F CA 1.276 59.181 58.000 -0.159 0.000 1.325 261 F CB 0.061 38.914 39.000 -0.246 0.000 1.134 261 F HN 0.679 nan 8.300 nan 0.000 0.646 262 F N -1.560 118.280 119.950 -0.184 0.000 2.811 262 F HA 0.503 5.030 4.527 -0.000 0.000 0.342 262 F C 1.276 176.885 175.800 -0.319 0.000 1.203 262 F CA -0.489 57.234 58.000 -0.462 0.000 1.173 262 F CB -1.147 37.302 39.000 -0.918 0.000 1.094 262 F HN -0.288 nan 8.300 nan 0.000 0.510 263 S N 1.116 116.788 115.700 -0.047 0.000 2.383 263 S HA -0.239 4.231 4.470 -0.000 0.000 0.229 263 S C 1.615 176.238 174.600 0.037 0.000 1.030 263 S CA 2.220 60.459 58.200 0.064 0.000 1.002 263 S CB -0.519 62.700 63.200 0.031 0.000 0.829 263 S HN 0.662 nan 8.310 nan 0.000 0.467 264 N N 1.682 120.358 118.700 -0.040 0.000 2.142 264 N HA 0.015 4.755 4.740 -0.000 0.000 0.186 264 N C 1.992 177.409 175.510 -0.156 0.000 1.023 264 N CA 0.893 53.902 53.050 -0.068 0.000 0.852 264 N CB -0.312 38.144 38.487 -0.052 0.000 0.998 264 N HN 0.388 nan 8.380 nan 0.000 0.424 265 A N 1.631 124.261 122.820 -0.318 0.000 1.917 265 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 265 A C 2.138 179.488 177.584 -0.390 0.000 1.182 265 A CA 1.492 53.179 52.037 -0.583 0.000 0.633 265 A CB -0.754 17.308 19.000 -1.563 0.000 0.819 265 A HN 0.541 nan 8.150 nan 0.000 0.448 266 I N -3.953 116.464 120.570 -0.255 0.000 3.939 266 I HA 0.139 4.309 4.170 -0.000 0.000 0.313 266 I C 1.917 177.930 176.117 -0.175 0.000 1.274 266 I CA 0.797 62.005 61.300 -0.155 0.000 1.301 266 I CB -0.099 37.892 38.000 -0.014 0.000 1.105 266 I HN 0.042 nan 8.210 nan 0.000 0.427 267 V N 2.391 122.239 119.914 -0.110 0.000 2.277 267 V HA -0.366 3.754 4.120 -0.000 0.000 0.255 267 V C 2.524 178.474 176.094 -0.241 0.000 1.074 267 V CA 2.959 65.153 62.300 -0.176 0.000 1.058 267 V CB -0.491 31.338 31.823 0.011 0.000 0.656 267 V HN 0.587 nan 8.190 nan 0.000 0.449 268 E N 0.325 120.409 120.200 -0.195 0.000 2.150 268 E HA 0.014 4.364 4.350 -0.000 0.000 0.193 268 E C 2.096 178.552 176.600 -0.240 0.000 0.985 268 E CA 1.285 57.569 56.400 -0.193 0.000 0.814 268 E CB -0.943 28.670 29.700 -0.145 0.000 0.752 268 E HN 0.718 nan 8.360 nan 0.000 0.466 269 G N 0.227 108.861 108.800 -0.277 0.000 2.422 269 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 269 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 269 G C 1.669 176.175 174.900 -0.657 0.000 1.146 269 G CA 0.905 45.773 45.100 -0.386 0.000 0.769 269 G HN 0.403 nan 8.290 nan 0.000 0.547 270 A N 0.831 123.303 122.820 -0.581 0.000 1.933 270 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 270 A C 2.276 179.689 177.584 -0.284 0.000 1.175 270 A CA 1.792 53.466 52.037 -0.605 0.000 0.628 270 A CB -0.315 18.109 19.000 -0.960 0.000 0.814 270 A HN 0.342 nan 8.150 nan 0.000 0.444 271 K N -0.106 120.202 120.400 -0.153 0.000 2.209 271 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 271 K C 1.527 178.100 176.600 -0.045 0.000 1.048 271 K CA 1.361 57.640 56.287 -0.013 0.000 0.940 271 K CB -0.137 32.266 32.500 -0.162 0.000 0.729 271 K HN 0.476 nan 8.250 nan 0.000 0.451 272 K N 0.052 120.343 120.400 -0.182 0.000 2.486 272 K HA 0.014 4.334 4.320 -0.000 0.000 0.194 272 K C -0.091 176.560 176.600 0.085 0.000 1.033 272 K CA 0.224 56.455 56.287 -0.094 0.000 1.004 272 K CB 0.120 32.533 32.500 -0.146 0.000 0.798 272 K HN -0.064 nan 8.250 nan 0.000 0.495 273 F N 3.098 123.029 119.950 -0.031 0.000 2.413 273 F HA 0.215 4.742 4.527 -0.000 0.000 0.359 273 F C -1.808 173.994 175.800 0.004 0.000 1.122 273 F CA -3.903 54.066 58.000 -0.052 0.000 1.160 273 F CB 0.041 38.990 39.000 -0.084 0.000 1.146 273 F HN -0.089 nan 8.300 nan 0.000 0.514 274 P HA -0.011 nan 4.420 nan 0.000 0.273 274 P C 0.274 177.645 177.300 0.119 0.000 1.250 274 P CA -0.111 63.062 63.100 0.122 0.000 0.793 274 P CB 0.621 32.363 31.700 0.070 0.000 1.011 275 N N -1.386 117.384 118.700 0.117 0.000 2.735 275 N HA -0.114 4.625 4.740 -0.000 0.000 0.248 275 N C -1.022 174.572 175.510 0.141 0.000 1.083 275 N CA 0.805 53.927 53.050 0.120 0.000 0.703 275 N CB -1.447 37.097 38.487 0.095 0.000 1.005 275 N HN 0.384 nan 8.380 nan 0.000 0.550 276 T N 0.861 115.499 114.554 0.139 0.000 2.749 276 T HA 0.219 4.569 4.350 -0.000 0.000 0.287 276 T C 0.207 174.893 174.700 -0.024 0.000 0.970 276 T CA -0.544 61.555 62.100 -0.001 0.000 0.980 276 T CB 2.061 70.848 68.868 -0.135 0.000 0.924 276 T HN 0.160 nan 8.240 nan 0.000 0.456 277 E N 2.800 122.949 120.200 -0.085 0.000 2.259 277 E HA 0.314 4.664 4.350 -0.000 0.000 0.281 277 E C -1.188 175.243 176.600 -0.281 0.000 1.027 277 E CA -0.517 55.863 56.400 -0.033 0.000 0.838 277 E CB 0.512 30.244 29.700 0.053 0.000 1.066 277 E HN 0.443 nan 8.360 nan 0.000 0.401 278 F N 4.505 124.442 119.950 -0.023 0.000 2.402 278 F HA 0.277 4.804 4.527 -0.000 0.000 0.355 278 F C 0.052 175.760 175.800 -0.153 0.000 1.123 278 F CA -0.684 57.293 58.000 -0.039 0.000 1.021 278 F CB 1.518 40.524 39.000 0.010 0.000 1.160 278 F HN 0.230 nan 8.300 nan 0.000 0.451 279 V N 0.837 120.661 119.914 -0.150 0.000 3.046 279 V HA 0.701 4.821 4.120 -0.000 0.000 0.316 279 V C -1.072 174.879 176.094 -0.238 0.000 1.104 279 V CA -1.023 61.047 62.300 -0.383 0.000 1.006 279 V CB 2.066 33.250 31.823 -1.065 0.000 1.058 279 V HN 0.731 nan 8.190 nan 0.000 0.440 280 K N 1.559 121.846 120.400 -0.187 0.000 2.422 280 K HA 0.826 5.146 4.320 -0.000 0.000 0.251 280 K C -1.233 175.391 176.600 0.040 0.000 0.933 280 K CA -0.519 55.730 56.287 -0.062 0.000 0.798 280 K CB 2.409 34.899 32.500 -0.015 0.000 1.238 280 K HN 1.269 nan 8.250 nan 0.000 0.428 281 V N -0.710 119.219 119.914 0.026 0.000 3.158 281 V HA 0.587 4.707 4.120 -0.000 0.000 0.311 281 V C -1.006 175.088 176.094 -0.001 0.000 1.181 281 V CA -1.205 61.127 62.300 0.054 0.000 1.054 281 V CB 1.635 33.494 31.823 0.060 0.000 1.085 281 V HN 0.770 nan 8.190 nan 0.000 0.446 282 K N 0.543 120.940 120.400 -0.005 0.000 2.276 282 K HA 0.706 5.026 4.320 -0.000 0.000 0.283 282 K C 0.076 176.656 176.600 -0.032 0.000 1.044 282 K CA 0.886 57.163 56.287 -0.017 0.000 0.944 282 K CB 0.857 33.348 32.500 -0.015 0.000 1.012 282 K HN 1.409 nan 8.250 nan 0.000 0.472 283 G N 1.731 110.511 108.800 -0.032 0.000 2.313 283 G HA2 0.161 4.121 3.960 -0.000 0.000 0.296 283 G HA3 0.161 4.121 3.960 -0.000 0.000 0.296 283 G C -0.960 173.923 174.900 -0.027 0.000 1.356 283 G CA -0.889 44.188 45.100 -0.038 0.000 0.833 283 G HN 0.468 nan 8.290 nan 0.000 0.552 284 L N -1.146 120.066 121.223 -0.018 0.000 2.591 284 L HA 0.419 4.759 4.340 -0.000 0.000 0.197 284 L C 2.106 178.970 176.870 -0.009 0.000 1.537 284 L CA -0.494 54.347 54.840 0.002 0.000 3.045 284 L CB -0.169 41.883 42.059 -0.012 0.000 2.859 284 L HN 0.750 nan 8.230 nan 0.000 0.957 285 H N -0.189 118.792 119.070 -0.147 0.000 2.384 285 H HA 0.052 4.608 4.556 0.000 0.000 0.300 285 H C 0.398 175.555 175.328 -0.285 0.000 1.057 285 H CA 0.897 56.770 56.048 -0.293 0.000 1.370 285 H CB 0.391 29.852 29.762 -0.503 0.000 1.417 285 H HN 0.190 nan 8.280 nan 0.000 0.527 286 F N 3.149 123.063 119.950 -0.060 0.000 2.640 286 F HA 0.074 4.601 4.527 -0.000 0.000 0.331 286 F C 0.951 176.601 175.800 -0.251 0.000 1.200 286 F CA -0.609 57.288 58.000 -0.172 0.000 1.278 286 F CB 0.295 39.252 39.000 -0.071 0.000 1.571 286 F HN 0.069 nan 8.300 nan 0.000 0.576 287 L N -1.070 120.017 121.223 -0.226 0.000 2.187 287 L HA -0.171 4.169 4.340 -0.000 0.000 0.213 287 L C 1.807 178.581 176.870 -0.160 0.000 1.100 287 L CA 1.202 55.937 54.840 -0.176 0.000 0.765 287 L CB -1.867 40.072 42.059 -0.199 0.000 0.904 287 L HN 0.257 nan 8.230 nan 0.000 0.437 288 Q N 0.652 120.309 119.800 -0.239 0.000 2.248 288 Q HA -0.145 4.195 4.340 -0.000 0.000 0.208 288 Q C 1.706 177.643 176.000 -0.106 0.000 0.984 288 Q CA 1.490 57.176 55.803 -0.196 0.000 0.875 288 Q CB -0.361 28.168 28.738 -0.348 0.000 0.910 288 Q HN 0.607 nan 8.270 nan 0.000 0.433 289 E N -0.150 120.008 120.200 -0.072 0.000 2.465 289 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 289 E C 0.056 176.636 176.600 -0.032 0.000 1.053 289 E CA 0.305 56.687 56.400 -0.030 0.000 0.869 289 E CB 0.511 30.214 29.700 0.005 0.000 0.977 289 E HN 0.401 nan 8.360 nan 0.000 0.483 290 D N -0.582 119.791 120.400 -0.046 0.000 2.399 290 D HA 0.148 4.788 4.640 -0.000 0.000 0.269 290 D C 0.461 176.730 176.300 -0.052 0.000 1.105 290 D CA 0.232 54.206 54.000 -0.043 0.000 0.844 290 D CB 1.026 41.805 40.800 -0.034 0.000 1.372 290 D HN 0.063 nan 8.370 nan 0.000 0.517 291 A N 1.511 124.296 122.820 -0.059 0.000 2.843 291 A HA 0.305 4.625 4.320 -0.000 0.000 0.248 291 A C -1.822 175.723 177.584 -0.064 0.000 0.904 291 A CA -0.556 51.444 52.037 -0.062 0.000 1.091 291 A CB 0.562 19.532 19.000 -0.050 0.000 1.208 291 A HN -0.131 nan 8.150 nan 0.000 0.476 292 P HA -0.191 nan 4.420 nan 0.000 0.216 292 P C 0.414 177.707 177.300 -0.011 0.000 1.150 292 P CA 1.452 64.551 63.100 -0.001 0.000 0.843 292 P CB 0.311 32.033 31.700 0.037 0.000 0.787 293 D N -0.455 119.913 120.400 -0.053 0.000 2.162 293 D HA -0.086 4.554 4.640 -0.000 0.000 0.205 293 D C 2.031 178.095 176.300 -0.393 0.000 0.964 293 D CA 0.743 54.636 54.000 -0.178 0.000 0.847 293 D CB -0.404 40.397 40.800 0.001 0.000 0.988 293 D HN 0.149 nan 8.370 nan 0.000 0.480 294 E N 0.675 120.705 120.200 -0.284 0.000 2.097 294 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 294 E C 2.185 178.506 176.600 -0.465 0.000 1.000 294 E CA 0.699 56.845 56.400 -0.425 0.000 0.804 294 E CB -0.216 29.316 29.700 -0.280 0.000 0.740 294 E HN 0.381 nan 8.360 nan 0.000 0.454 295 M N -0.344 119.137 119.600 -0.200 0.000 2.077 295 M HA -0.096 4.384 4.480 -0.000 0.000 0.261 295 M C 2.427 178.714 176.300 -0.022 0.000 1.070 295 M CA 1.729 57.014 55.300 -0.024 0.000 1.125 295 M CB -0.684 31.939 32.600 0.038 0.000 1.339 295 M HN 0.142 nan 8.290 nan 0.000 0.409 296 G N 0.299 109.018 108.800 -0.134 0.000 2.442 296 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 296 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 296 G C 1.615 176.413 174.900 -0.171 0.000 1.141 296 G CA 0.908 45.944 45.100 -0.107 0.000 0.763 296 G HN 0.387 nan 8.290 nan 0.000 0.554 297 K N -0.692 119.470 120.400 -0.397 0.000 2.002 297 K HA -0.070 4.250 4.320 -0.000 0.000 0.209 297 K C 2.259 178.836 176.600 -0.039 0.000 1.048 297 K CA 1.274 57.415 56.287 -0.244 0.000 0.930 297 K CB -0.325 31.961 32.500 -0.357 0.000 0.714 297 K HN 0.308 nan 8.250 nan 0.000 0.438 298 Y N 0.995 121.280 120.300 -0.025 0.000 2.207 298 Y HA -0.179 4.371 4.550 -0.000 0.000 0.287 298 Y C 2.026 177.965 175.900 0.064 0.000 1.156 298 Y CA 0.771 58.878 58.100 0.012 0.000 1.182 298 Y CB -0.487 37.957 38.460 -0.026 0.000 0.979 298 Y HN 0.045 nan 8.280 nan 0.000 0.521 299 I N -0.297 120.411 120.570 0.230 0.000 2.193 299 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 299 I C 2.556 178.826 176.117 0.255 0.000 1.084 299 I CA 1.318 62.756 61.300 0.229 0.000 1.365 299 I CB -0.397 37.740 38.000 0.228 0.000 1.064 299 I HN 0.050 nan 8.210 nan 0.000 0.410 300 K N 0.980 121.502 120.400 0.204 0.000 2.044 300 K HA -0.224 4.096 4.320 -0.000 0.000 0.210 300 K C 2.245 178.938 176.600 0.156 0.000 1.049 300 K CA 2.179 58.571 56.287 0.174 0.000 0.927 300 K CB -0.053 32.540 32.500 0.154 0.000 0.713 300 K HN 0.205 nan 8.250 nan 0.000 0.443 301 S N 0.590 116.391 115.700 0.169 0.000 2.365 301 S HA -0.186 4.284 4.470 -0.000 0.000 0.225 301 S C 1.585 176.291 174.600 0.177 0.000 1.039 301 S CA 1.601 59.896 58.200 0.158 0.000 1.033 301 S CB -0.551 62.760 63.200 0.186 0.000 0.887 301 S HN 0.418 nan 8.310 nan 0.000 0.447 302 F N 2.620 122.613 119.950 0.071 0.000 2.075 302 F HA -0.145 4.382 4.527 0.000 0.000 0.297 302 F C 2.247 178.069 175.800 0.037 0.000 1.113 302 F CA 1.147 59.177 58.000 0.050 0.000 1.218 302 F CB -0.716 38.313 39.000 0.049 0.000 0.984 302 F HN -0.040 nan 8.300 nan 0.000 0.472 303 V N 0.559 120.531 119.914 0.096 0.000 2.324 303 V HA -0.337 3.783 4.120 -0.000 0.000 0.250 303 V C 2.282 178.328 176.094 -0.079 0.000 1.060 303 V CA 2.403 64.687 62.300 -0.026 0.000 1.042 303 V CB -0.793 31.070 31.823 0.067 0.000 0.650 303 V HN 0.397 nan 8.190 nan 0.000 0.450 304 E N -0.135 120.050 120.200 -0.024 0.000 2.028 304 E HA -0.241 4.109 4.350 -0.000 0.000 0.191 304 E C 2.426 178.988 176.600 -0.063 0.000 0.988 304 E CA 1.277 57.659 56.400 -0.030 0.000 0.799 304 E CB -0.278 29.425 29.700 0.005 0.000 0.755 304 E HN 0.509 nan 8.360 nan 0.000 0.447 305 R N 0.986 121.443 120.500 -0.072 0.000 2.117 305 R HA -0.165 4.175 4.340 -0.000 0.000 0.243 305 R C 1.895 178.101 176.300 -0.157 0.000 1.143 305 R CA 1.475 57.518 56.100 -0.096 0.000 0.968 305 R CB -0.165 30.088 30.300 -0.080 0.000 0.863 305 R HN 0.045 nan 8.270 nan 0.000 0.444 306 V N 1.004 120.764 119.914 -0.257 0.000 3.306 306 V HA -0.069 4.051 4.120 -0.000 0.000 0.264 306 V C 1.923 177.930 176.094 -0.145 0.000 1.149 306 V CA 0.905 63.050 62.300 -0.258 0.000 1.143 306 V CB 0.009 31.570 31.823 -0.437 0.000 0.767 306 V HN 0.340 nan 8.190 nan 0.000 0.476 307 L N -1.139 120.018 121.223 -0.110 0.000 2.357 307 L HA 0.140 4.480 4.340 -0.000 0.000 0.211 307 L C 1.341 178.177 176.870 -0.056 0.000 1.075 307 L CA 0.422 55.219 54.840 -0.072 0.000 0.830 307 L CB -0.197 41.826 42.059 -0.061 0.000 0.996 307 L HN 0.207 nan 8.230 nan 0.000 0.467 308 K N 0.000 120.368 120.400 -0.054 0.000 2.780 308 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 308 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 308 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 308 K HN 0.000 nan 8.250 nan 0.000 0.543