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 3eku_1_A DATA FIRST_RESID 4 DATA SEQUENCE EVAALVVDNG SGMCKAGFAG DDAPRAVFPS IVGRPRXXXX XXXXXXKDSY DATA SEQUENCE VGDEAQSKRG ILTLKYPIEH GIVTNWDDME KIWHHTFYNE LRVAPEEHPV DATA SEQUENCE LLTEAPLNPK ANREKMTQIM FETFNTPAMY VAIQAVLSLY ASGRTTGIVL DATA SEQUENCE DSGDGVSHTV PIYEGYALPH AILRLDLAGR DLTDYLMKIL TERGYSFTTT DATA SEQUENCE EEREIVRDIK EKLCYVALDF EQEMATAASS SSLEKSYELK DGQVITIGNE DATA SEQUENCE RFRCPEALFQ PSFLGMEACG IHETTYNSIM KCDVDIRKDL YANTVLSGGT DATA SEQUENCE TMYPGIADRM QKEITALAPS TMKIKIIAPP ERKYSVWIGG SILASLSTFQ DATA SEQUENCE QMWISKQEYD ESGPSIVHRK CF 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 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.595 176.600 -0.009 0.000 1.382 4 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 4 E CB 0.000 nan 29.700 nan 0.000 0.812 5 V N -0.333 119.568 119.914 -0.022 0.000 4.129 5 V HA 0.896 5.015 4.120 -0.001 0.000 0.269 5 V C 1.264 177.414 176.094 0.093 0.000 1.086 5 V CA -0.058 62.260 62.300 0.030 0.000 0.790 5 V CB 0.817 32.645 31.823 0.009 0.000 1.195 5 V HN 1.695 nan 8.190 nan 0.000 0.397 6 A N -0.500 122.447 122.820 0.211 0.000 2.312 6 A HA 0.799 5.118 4.320 -0.001 0.000 0.326 6 A C 0.118 177.824 177.584 0.202 0.000 1.172 6 A CA -0.077 52.095 52.037 0.225 0.000 0.821 6 A CB 0.569 19.758 19.000 0.315 0.000 1.166 6 A HN 1.310 nan 8.150 nan 0.000 0.493 7 A N 1.734 124.629 122.820 0.124 0.000 2.332 7 A HA 0.620 4.939 4.320 -0.001 0.000 0.258 7 A C -0.173 177.434 177.584 0.038 0.000 1.087 7 A CA -0.203 51.863 52.037 0.048 0.000 0.802 7 A CB 0.070 19.216 19.000 0.244 0.000 1.042 7 A HN 0.828 nan 8.150 nan 0.000 0.489 8 L N 1.511 122.709 121.223 -0.040 0.000 2.317 8 L HA 0.467 4.806 4.340 -0.001 0.000 0.281 8 L C -0.824 176.022 176.870 -0.040 0.000 1.024 8 L CA -0.840 53.913 54.840 -0.144 0.000 0.810 8 L CB 1.758 43.688 42.059 -0.214 0.000 1.240 8 L HN 0.379 nan 8.230 nan 0.000 0.427 9 V N 4.258 124.142 119.914 -0.050 0.000 2.328 9 V HA 0.279 4.399 4.120 -0.001 0.000 0.278 9 V C -0.038 176.102 176.094 0.077 0.000 1.021 9 V CA -0.499 61.733 62.300 -0.115 0.000 0.838 9 V CB 1.793 33.255 31.823 -0.602 0.000 0.999 9 V HN 0.424 nan 8.190 nan 0.000 0.447 10 V N 4.109 124.050 119.914 0.045 0.000 2.334 10 V HA 0.352 4.471 4.120 -0.001 0.000 0.281 10 V C -0.317 175.862 176.094 0.142 0.000 1.016 10 V CA -0.493 61.871 62.300 0.106 0.000 0.832 10 V CB 1.728 33.549 31.823 -0.004 0.000 0.999 10 V HN 0.870 nan 8.190 nan 0.000 0.439 11 D N 4.684 125.216 120.400 0.220 0.000 2.443 11 D HA 0.201 4.840 4.640 -0.001 0.000 0.221 11 D C -0.124 176.249 176.300 0.121 0.000 1.097 11 D CA -0.285 53.823 54.000 0.179 0.000 0.865 11 D CB 0.489 41.445 40.800 0.260 0.000 1.034 11 D HN 0.452 nan 8.370 nan 0.000 0.511 12 N N 2.781 121.558 118.700 0.128 0.000 2.408 12 N HA 0.411 5.150 4.740 -0.001 0.000 0.257 12 N C 0.245 175.772 175.510 0.029 0.000 1.064 12 N CA -0.242 52.855 53.050 0.078 0.000 0.952 12 N CB 1.792 40.375 38.487 0.159 0.000 1.093 12 N HN 0.424 nan 8.380 nan 0.000 0.490 13 G N 0.080 108.863 108.800 -0.028 0.000 2.597 13 G HA2 0.280 4.239 3.960 -0.001 0.000 0.317 13 G HA3 0.280 4.239 3.960 -0.001 0.000 0.317 13 G C 0.472 175.347 174.900 -0.042 0.000 1.230 13 G CA -0.450 44.637 45.100 -0.022 0.000 0.996 13 G HN 0.386 nan 8.290 nan 0.000 0.490 14 S N -0.712 114.971 115.700 -0.028 0.000 2.414 14 S HA 0.011 4.481 4.470 -0.001 0.000 0.227 14 S C 2.113 176.694 174.600 -0.032 0.000 1.022 14 S CA 1.306 59.482 58.200 -0.039 0.000 0.958 14 S CB 0.086 63.256 63.200 -0.049 0.000 0.797 14 S HN 0.791 nan 8.310 nan 0.000 0.493 15 G N 0.080 108.859 108.800 -0.034 0.000 2.727 15 G HA2 0.319 4.278 3.960 -0.001 0.000 0.203 15 G HA3 0.319 4.278 3.960 -0.001 0.000 0.203 15 G C 0.285 175.157 174.900 -0.046 0.000 1.117 15 G CA -0.036 45.051 45.100 -0.021 0.000 0.817 15 G HN 0.198 nan 8.290 nan 0.000 0.553 16 M N 0.186 119.740 119.600 -0.076 0.000 2.591 16 M HA 0.492 4.971 4.480 -0.001 0.000 0.306 16 M C -1.410 174.765 176.300 -0.208 0.000 1.190 16 M CA -0.747 54.472 55.300 -0.135 0.000 0.889 16 M CB 1.660 34.218 32.600 -0.070 0.000 1.728 16 M HN -0.083 nan 8.290 nan 0.000 0.458 17 C N 1.766 120.803 119.300 -0.437 0.000 2.417 17 C HA 0.646 5.105 4.460 -0.001 0.000 0.324 17 C C 0.009 174.766 174.990 -0.388 0.000 1.240 17 C CA -0.745 57.988 59.018 -0.474 0.000 1.632 17 C CB 1.572 28.813 27.740 -0.831 0.000 2.241 17 C HN 0.740 nan 8.230 nan 0.000 0.499 18 K N 1.876 122.200 120.400 -0.127 0.000 2.270 18 K HA 0.818 5.137 4.320 -0.001 0.000 0.255 18 K C -0.733 175.892 176.600 0.043 0.000 0.936 18 K CA 0.056 56.297 56.287 -0.077 0.000 0.809 18 K CB 1.797 34.300 32.500 0.005 0.000 1.131 18 K HN 0.816 nan 8.250 nan 0.000 0.427 19 A N 1.439 124.229 122.820 -0.050 0.000 2.515 19 A HA 0.927 5.247 4.320 -0.001 0.000 0.298 19 A C -0.662 176.922 177.584 -0.002 0.000 1.059 19 A CA -0.249 51.848 52.037 0.099 0.000 0.698 19 A CB 1.835 20.868 19.000 0.055 0.000 1.289 19 A HN 0.753 nan 8.150 nan 0.000 0.404 20 G N -0.468 108.473 108.800 0.234 0.000 2.428 20 G HA2 0.572 4.531 3.960 -0.001 0.000 0.305 20 G HA3 0.572 4.531 3.960 -0.001 0.000 0.305 20 G C -1.849 173.096 174.900 0.075 0.000 1.260 20 G CA -0.580 44.619 45.100 0.165 0.000 0.853 20 G HN 0.649 nan 8.290 nan 0.000 0.480 21 F N 1.384 121.564 119.950 0.385 0.000 2.458 21 F HA 0.706 5.233 4.527 -0.001 0.000 0.336 21 F C 0.931 176.855 175.800 0.208 0.000 1.114 21 F CA -0.518 57.607 58.000 0.209 0.000 0.987 21 F CB 1.905 40.962 39.000 0.096 0.000 1.130 21 F HN 0.661 nan 8.300 nan 0.000 0.458 22 A N 1.943 124.878 122.820 0.191 0.000 2.567 22 A HA 0.421 4.740 4.320 -0.001 0.000 0.240 22 A C 1.248 178.911 177.584 0.132 0.000 1.053 22 A CA 1.013 53.078 52.037 0.046 0.000 0.755 22 A CB -0.758 18.270 19.000 0.046 0.000 0.978 22 A HN 1.608 nan 8.150 nan 0.000 0.507 23 G N 2.221 111.078 108.800 0.094 0.000 2.352 23 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.204 23 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.204 23 G C -0.082 174.911 174.900 0.156 0.000 1.004 23 G CA 0.216 45.382 45.100 0.110 0.000 0.648 23 G HN 0.775 nan 8.290 nan 0.000 0.491 24 D N 1.033 121.598 120.400 0.274 0.000 2.354 24 D HA 0.485 5.125 4.640 -0.001 0.000 0.247 24 D C 0.800 177.311 176.300 0.351 0.000 1.138 24 D CA 0.320 54.490 54.000 0.284 0.000 0.958 24 D CB 0.931 41.929 40.800 0.329 0.000 1.144 24 D HN 0.396 nan 8.370 nan 0.000 0.458 25 D N -1.242 119.293 120.400 0.225 0.000 2.363 25 D HA 0.406 5.046 4.640 -0.001 0.000 0.214 25 D C -0.281 176.127 176.300 0.180 0.000 1.093 25 D CA -0.457 53.677 54.000 0.224 0.000 0.837 25 D CB 0.312 41.185 40.800 0.122 0.000 0.948 25 D HN 0.324 nan 8.370 nan 0.000 0.507 26 A N 0.902 123.726 122.820 0.007 0.000 2.566 26 A HA 0.569 4.888 4.320 -0.001 0.000 0.297 26 A C -2.943 174.047 177.584 -0.989 0.000 1.059 26 A CA -1.488 50.316 52.037 -0.388 0.000 0.691 26 A CB 1.340 20.171 19.000 -0.281 0.000 1.282 26 A HN -0.076 nan 8.150 nan 0.000 0.401 27 P HA 0.168 nan 4.420 nan 0.000 0.268 27 P C 0.219 177.065 177.300 -0.757 0.000 1.204 27 P CA 0.000 62.066 63.100 -1.724 0.000 0.768 27 P CB 1.061 31.763 31.700 -1.664 0.000 0.842 28 R N 2.375 122.626 120.500 -0.414 0.000 2.148 28 R HA 0.137 4.477 4.340 -0.001 0.000 0.223 28 R C 0.560 176.781 176.300 -0.131 0.000 1.088 28 R CA 1.200 57.209 56.100 -0.152 0.000 0.985 28 R CB -0.269 30.084 30.300 0.089 0.000 0.880 28 R HN 0.678 nan 8.270 nan 0.000 0.451 29 A N -0.713 122.016 122.820 -0.151 0.000 2.520 29 A HA 0.585 4.905 4.320 -0.001 0.000 0.298 29 A C -1.471 176.102 177.584 -0.018 0.000 1.051 29 A CA -0.575 51.445 52.037 -0.028 0.000 0.690 29 A CB 1.825 20.869 19.000 0.074 0.000 1.281 29 A HN 0.096 nan 8.150 nan 0.000 0.402 30 V N 0.017 119.966 119.914 0.058 0.000 2.612 30 V HA 0.924 5.043 4.120 -0.001 0.000 0.301 30 V C -0.973 175.212 176.094 0.151 0.000 1.059 30 V CA -0.773 61.536 62.300 0.015 0.000 0.886 30 V CB 0.454 32.268 31.823 -0.016 0.000 1.007 30 V HN 1.468 nan 8.190 nan 0.000 0.426 31 F N 2.907 122.874 119.950 0.027 0.000 2.613 31 F HA 1.040 5.567 4.527 -0.001 0.000 0.314 31 F C -3.119 172.690 175.800 0.015 0.000 1.075 31 F CA -3.211 54.809 58.000 0.033 0.000 0.945 31 F CB 1.262 40.305 39.000 0.071 0.000 1.310 31 F HN 0.300 nan 8.300 nan 0.000 0.467 32 P HA 0.123 nan 4.420 nan 0.000 0.268 32 P C -0.474 176.838 177.300 0.020 0.000 1.205 32 P CA -0.033 63.092 63.100 0.041 0.000 0.771 32 P CB 0.800 32.543 31.700 0.071 0.000 0.858 33 S N 3.275 118.944 115.700 -0.051 0.000 3.983 33 S HA 0.222 4.692 4.470 -0.001 0.000 0.194 33 S C 0.436 174.980 174.600 -0.092 0.000 1.464 33 S CA -0.211 57.946 58.200 -0.072 0.000 1.021 33 S CB -1.248 61.899 63.200 -0.089 0.000 1.424 33 S HN 0.288 nan 8.310 nan 0.000 0.473 34 I N -1.680 118.817 120.570 -0.122 0.000 2.769 34 I HA 0.737 4.907 4.170 -0.001 0.000 0.298 34 I C -1.006 174.984 176.117 -0.212 0.000 1.128 34 I CA -1.126 59.992 61.300 -0.303 0.000 1.031 34 I CB 1.508 39.249 38.000 -0.432 0.000 1.235 34 I HN -0.141 nan 8.210 nan 0.000 0.423 35 V N 3.226 122.994 119.914 -0.243 0.000 2.735 35 V HA 0.896 5.016 4.120 -0.001 0.000 0.310 35 V C 0.343 176.363 176.094 -0.124 0.000 1.061 35 V CA -0.329 61.885 62.300 -0.144 0.000 0.913 35 V CB 1.879 33.631 31.823 -0.118 0.000 1.005 35 V HN 1.112 nan 8.190 nan 0.000 0.428 36 G N 3.412 112.193 108.800 -0.030 0.000 2.617 36 G HA2 0.766 4.725 3.960 -0.001 0.000 0.306 36 G HA3 0.766 4.725 3.960 -0.001 0.000 0.306 36 G C -1.049 173.910 174.900 0.100 0.000 1.360 36 G CA -0.737 44.368 45.100 0.008 0.000 0.983 36 G HN 0.599 nan 8.290 nan 0.000 0.496 37 R N 1.632 122.167 120.500 0.058 0.000 2.888 37 R HA 0.462 4.801 4.340 -0.001 0.000 0.266 37 R C -2.823 173.516 176.300 0.064 0.000 1.020 37 R CA -1.947 54.199 56.100 0.078 0.000 0.963 37 R CB 2.165 32.484 30.300 0.032 0.000 1.197 37 R HN 0.272 nan 8.270 nan 0.000 0.481 38 P HA -0.073 nan 4.420 nan 0.000 0.264 38 P C -0.518 176.796 177.300 0.024 0.000 1.183 38 P CA 0.375 63.504 63.100 0.048 0.000 0.763 38 P CB 0.525 32.256 31.700 0.051 0.000 0.807 51 D N 0.448 120.751 120.400 -0.161 0.000 2.194 51 D HA -0.021 4.619 4.640 -0.001 0.000 0.204 51 D C 0.297 176.545 176.300 -0.085 0.000 0.964 51 D CA 1.550 55.500 54.000 -0.083 0.000 0.846 51 D CB 0.363 41.123 40.800 -0.066 0.000 0.962 51 D HN 0.538 nan 8.370 nan 0.000 0.490 52 S N -1.058 114.513 115.700 -0.215 0.000 2.595 52 S HA 0.628 5.098 4.470 -0.001 0.000 0.281 52 S C -1.157 173.227 174.600 -0.359 0.000 1.117 52 S CA -0.864 57.248 58.200 -0.147 0.000 0.873 52 S CB 1.863 65.007 63.200 -0.094 0.000 1.108 52 S HN 0.011 nan 8.310 nan 0.000 0.477 53 Y N -0.470 119.786 120.300 -0.073 0.000 2.492 53 Y HA 0.691 5.240 4.550 -0.001 0.000 0.346 53 Y C -0.681 175.130 175.900 -0.149 0.000 0.997 53 Y CA -1.025 57.021 58.100 -0.090 0.000 1.025 53 Y CB 2.429 40.846 38.460 -0.072 0.000 1.263 53 Y HN 0.638 nan 8.280 nan 0.000 0.454 54 V N 2.204 122.056 119.914 -0.104 0.000 2.638 54 V HA 0.867 4.986 4.120 -0.001 0.000 0.306 54 V C 0.308 176.193 176.094 -0.350 0.000 1.052 54 V CA -0.124 62.003 62.300 -0.288 0.000 0.885 54 V CB 1.062 32.574 31.823 -0.518 0.000 0.999 54 V HN 1.130 nan 8.190 nan 0.000 0.424 55 G N 3.891 112.604 108.800 -0.144 0.000 2.484 55 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.225 55 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.225 55 G C 0.338 175.240 174.900 0.004 0.000 1.250 55 G CA 0.313 45.405 45.100 -0.012 0.000 0.926 55 G HN 0.583 nan 8.290 nan 0.000 0.581 56 D N 1.348 121.771 120.400 0.039 0.000 2.149 56 D HA -0.088 4.551 4.640 -0.001 0.000 0.198 56 D C 2.306 178.612 176.300 0.009 0.000 0.990 56 D CA 1.835 55.855 54.000 0.033 0.000 0.839 56 D CB -0.195 40.636 40.800 0.051 0.000 0.948 56 D HN 0.829 nan 8.370 nan 0.000 0.460 57 E N 0.664 120.871 120.200 0.012 0.000 2.427 57 E HA 0.083 4.432 4.350 -0.001 0.000 0.196 57 E C 1.766 178.337 176.600 -0.048 0.000 1.028 57 E CA 0.623 57.026 56.400 0.005 0.000 0.864 57 E CB 0.048 29.792 29.700 0.074 0.000 0.813 57 E HN 0.137 nan 8.360 nan 0.000 0.514 58 A N 0.939 123.738 122.820 -0.034 0.000 2.081 58 A HA -0.025 4.295 4.320 -0.001 0.000 0.214 58 A C 2.044 179.575 177.584 -0.088 0.000 1.158 58 A CA 0.565 52.564 52.037 -0.064 0.000 0.724 58 A CB -0.070 18.903 19.000 -0.046 0.000 0.826 58 A HN 0.202 nan 8.150 nan 0.000 0.463 59 Q N -0.057 119.710 119.800 -0.055 0.000 2.163 59 Q HA -0.072 4.267 4.340 -0.001 0.000 0.198 59 Q C 2.167 178.142 176.000 -0.042 0.000 0.954 59 Q CA 1.335 57.117 55.803 -0.034 0.000 0.851 59 Q CB -0.065 28.672 28.738 -0.002 0.000 0.928 59 Q HN 0.774 nan 8.270 nan 0.000 0.459 60 S N 0.309 115.978 115.700 -0.051 0.000 2.555 60 S HA -0.013 4.457 4.470 -0.001 0.000 0.230 60 S C 1.176 175.723 174.600 -0.088 0.000 0.978 60 S CA 0.611 58.779 58.200 -0.052 0.000 0.934 60 S CB 0.050 63.225 63.200 -0.042 0.000 0.766 60 S HN 0.149 nan 8.310 nan 0.000 0.533 61 K N 0.305 120.625 120.400 -0.133 0.000 2.618 61 K HA 0.346 4.666 4.320 -0.001 0.000 0.207 61 K C 1.418 177.940 176.600 -0.130 0.000 1.058 61 K CA -0.369 55.811 56.287 -0.178 0.000 1.086 61 K CB 0.294 32.580 32.500 -0.357 0.000 0.827 61 K HN 0.184 nan 8.250 nan 0.000 0.481 62 R N 0.221 120.674 120.500 -0.079 0.000 2.113 62 R HA -0.158 4.182 4.340 -0.001 0.000 0.244 62 R C 2.157 178.433 176.300 -0.039 0.000 1.142 62 R CA 1.964 58.037 56.100 -0.046 0.000 0.953 62 R CB -0.374 29.917 30.300 -0.015 0.000 0.860 62 R HN 0.342 nan 8.270 nan 0.000 0.438 63 G N 1.140 109.918 108.800 -0.038 0.000 2.448 63 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.219 63 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.219 63 G C 1.390 176.270 174.900 -0.033 0.000 1.127 63 G CA 0.951 46.034 45.100 -0.028 0.000 0.766 63 G HN 0.526 nan 8.290 nan 0.000 0.552 64 I N -2.862 117.675 120.570 -0.055 0.000 4.057 64 I HA 0.482 4.651 4.170 -0.001 0.000 0.334 64 I C -0.050 176.037 176.117 -0.050 0.000 1.308 64 I CA -0.232 61.038 61.300 -0.051 0.000 1.125 64 I CB 0.306 38.266 38.000 -0.067 0.000 1.034 64 I HN -0.153 nan 8.210 nan 0.000 0.401 65 L N 1.155 122.341 121.223 -0.062 0.000 2.354 65 L HA 0.440 4.780 4.340 -0.001 0.000 0.269 65 L C 0.035 176.889 176.870 -0.026 0.000 1.005 65 L CA -0.702 54.111 54.840 -0.045 0.000 0.819 65 L CB 2.059 44.069 42.059 -0.081 0.000 1.311 65 L HN -0.038 nan 8.230 nan 0.000 0.423 66 T N 3.854 118.402 114.554 -0.010 0.000 2.747 66 T HA 0.459 4.809 4.350 -0.001 0.000 0.301 66 T C -0.212 174.474 174.700 -0.023 0.000 0.952 66 T CA -0.438 61.659 62.100 -0.004 0.000 0.983 66 T CB -0.352 68.519 68.868 0.006 0.000 0.930 66 T HN 0.308 nan 8.240 nan 0.000 0.494 67 L N 5.327 126.530 121.223 -0.033 0.000 2.371 67 L HA 0.550 4.890 4.340 -0.001 0.000 0.272 67 L C 0.506 177.292 176.870 -0.139 0.000 1.124 67 L CA -0.716 54.050 54.840 -0.124 0.000 0.816 67 L CB 0.637 42.606 42.059 -0.151 0.000 1.129 67 L HN 0.482 nan 8.230 nan 0.000 0.448 68 K N 2.644 122.863 120.400 -0.302 0.000 2.435 68 K HA 0.469 4.789 4.320 -0.001 0.000 0.251 68 K C -1.446 174.858 176.600 -0.492 0.000 0.954 68 K CA -0.716 55.452 56.287 -0.198 0.000 0.820 68 K CB 2.078 34.519 32.500 -0.098 0.000 1.292 68 K HN 0.248 nan 8.250 nan 0.000 0.436 69 Y N 1.656 121.912 120.300 -0.074 0.000 2.686 69 Y HA 0.208 4.757 4.550 -0.001 0.000 0.331 69 Y C -1.425 174.400 175.900 -0.126 0.000 0.996 69 Y CA -2.245 55.798 58.100 -0.095 0.000 1.293 69 Y CB 1.008 39.411 38.460 -0.095 0.000 1.092 69 Y HN 0.413 nan 8.280 nan 0.000 0.524 70 P HA -0.166 nan 4.420 nan 0.000 0.217 70 P C 0.131 177.317 177.300 -0.190 0.000 1.148 70 P CA 1.549 64.542 63.100 -0.178 0.000 0.828 70 P CB 0.905 32.456 31.700 -0.248 0.000 0.783 71 I N 1.261 121.756 120.570 -0.126 0.000 2.390 71 I HA 0.218 4.387 4.170 -0.001 0.000 0.283 71 I C 0.255 176.328 176.117 -0.074 0.000 1.016 71 I CA -0.778 60.454 61.300 -0.112 0.000 1.151 71 I CB 1.301 39.240 38.000 -0.102 0.000 1.293 71 I HN -0.068 nan 8.210 nan 0.000 0.458 72 E N 6.070 126.223 120.200 -0.079 0.000 2.199 72 E HA 0.381 4.730 4.350 -0.001 0.000 0.265 72 E C -0.336 176.221 176.600 -0.073 0.000 0.882 72 E CA -0.796 55.513 56.400 -0.152 0.000 0.759 72 E CB 1.215 30.829 29.700 -0.143 0.000 1.148 72 E HN 0.553 nan 8.360 nan 0.000 0.412 73 H N 2.050 121.112 119.070 -0.013 0.000 2.921 73 H HA -0.241 4.315 4.556 -0.001 0.000 0.281 73 H C 1.087 176.442 175.328 0.045 0.000 1.165 73 H CA 1.504 57.551 56.048 -0.001 0.000 1.151 73 H CB -1.474 28.281 29.762 -0.011 0.000 1.311 73 H HN 1.158 nan 8.280 nan 0.000 0.361 74 G N -0.967 107.894 108.800 0.102 0.000 2.258 74 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.233 74 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.233 74 G C 0.156 175.102 174.900 0.076 0.000 1.006 74 G CA 0.152 45.318 45.100 0.109 0.000 0.620 74 G HN 0.323 nan 8.290 nan 0.000 0.511 75 I N 1.693 122.305 120.570 0.070 0.000 2.428 75 I HA 0.503 4.673 4.170 -0.001 0.000 0.296 75 I C 0.890 176.966 176.117 -0.069 0.000 0.985 75 I CA -0.882 60.439 61.300 0.036 0.000 1.260 75 I CB 1.815 39.856 38.000 0.069 0.000 1.389 75 I HN -0.034 nan 8.210 nan 0.000 0.484 76 V N 4.799 124.616 119.914 -0.161 0.000 2.479 76 V HA 0.072 4.191 4.120 -0.001 0.000 0.281 76 V C 1.081 176.909 176.094 -0.443 0.000 1.031 76 V CA 0.313 62.344 62.300 -0.448 0.000 1.038 76 V CB 0.702 31.970 31.823 -0.925 0.000 0.981 76 V HN 0.996 nan 8.190 nan 0.000 0.478 77 T N 2.905 117.236 114.554 -0.373 0.000 2.990 77 T HA 0.098 4.447 4.350 -0.001 0.000 0.249 77 T C 0.656 175.191 174.700 -0.275 0.000 1.039 77 T CA 0.090 62.050 62.100 -0.235 0.000 1.036 77 T CB -0.101 68.705 68.868 -0.103 0.000 0.994 77 T HN 0.599 nan 8.240 nan 0.000 0.489 78 N N -0.113 118.351 118.700 -0.393 0.000 2.504 78 N HA 0.182 4.921 4.740 -0.001 0.000 0.280 78 N C -0.375 174.914 175.510 -0.368 0.000 1.052 78 N CA -0.464 52.427 53.050 -0.264 0.000 0.887 78 N CB 0.997 39.402 38.487 -0.135 0.000 1.323 78 N HN 0.267 nan 8.380 nan 0.000 0.509 79 W N 2.035 123.331 121.300 -0.006 0.000 2.418 79 W HA 0.068 4.728 4.660 -0.001 0.000 0.292 79 W C 1.739 178.254 176.519 -0.006 0.000 1.213 79 W CA 0.180 57.522 57.345 -0.004 0.000 1.283 79 W CB 0.247 29.737 29.460 0.051 0.000 1.119 79 W HN 0.496 nan 8.180 nan 0.000 0.542 80 D N 0.505 121.015 120.400 0.184 0.000 2.123 80 D HA -0.182 4.458 4.640 -0.001 0.000 0.196 80 D C 1.366 177.695 176.300 0.047 0.000 0.992 80 D CA 1.653 55.722 54.000 0.117 0.000 0.833 80 D CB -0.334 40.512 40.800 0.078 0.000 0.954 80 D HN 0.171 nan 8.370 nan 0.000 0.455 81 D N 0.254 120.639 120.400 -0.026 0.000 2.117 81 D HA -0.119 4.520 4.640 -0.001 0.000 0.198 81 D C 2.022 178.231 176.300 -0.153 0.000 0.982 81 D CA 0.531 54.480 54.000 -0.087 0.000 0.828 81 D CB -0.221 40.504 40.800 -0.125 0.000 0.967 81 D HN 0.105 nan 8.370 nan 0.000 0.464 82 M N 1.136 120.581 119.600 -0.259 0.000 2.117 82 M HA -0.143 4.337 4.480 -0.001 0.000 0.262 82 M C 1.790 177.810 176.300 -0.466 0.000 1.065 82 M CA 1.388 56.358 55.300 -0.549 0.000 1.114 82 M CB -0.335 31.816 32.600 -0.748 0.000 1.361 82 M HN -0.162 nan 8.290 nan 0.000 0.408 83 E N 0.030 120.223 120.200 -0.012 0.000 2.118 83 E HA -0.254 4.096 4.350 -0.001 0.000 0.195 83 E C 1.882 178.728 176.600 0.412 0.000 0.992 83 E CA 1.214 57.852 56.400 0.397 0.000 0.804 83 E CB -0.202 29.716 29.700 0.364 0.000 0.741 83 E HN 0.341 nan 8.360 nan 0.000 0.458 84 K N 0.592 121.101 120.400 0.181 0.000 2.155 84 K HA 0.002 4.322 4.320 -0.001 0.000 0.203 84 K C 2.303 179.008 176.600 0.175 0.000 1.052 84 K CA 0.408 56.797 56.287 0.170 0.000 0.948 84 K CB -0.302 32.221 32.500 0.039 0.000 0.728 84 K HN 0.246 nan 8.250 nan 0.000 0.448 85 I N -0.570 120.025 120.570 0.041 0.000 2.252 85 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 85 I C 1.990 178.211 176.117 0.172 0.000 1.102 85 I CA 0.813 62.157 61.300 0.073 0.000 1.385 85 I CB -0.226 37.716 38.000 -0.098 0.000 1.064 85 I HN 0.199 nan 8.210 nan 0.000 0.414 86 W N 0.429 121.781 121.300 0.085 0.000 2.418 86 W HA -0.151 4.509 4.660 -0.001 0.000 0.292 86 W C 2.608 178.937 176.519 -0.317 0.000 1.213 86 W CA 1.273 58.459 57.345 -0.265 0.000 1.283 86 W CB -1.307 28.015 29.460 -0.230 0.000 1.119 86 W HN 0.332 nan 8.180 nan 0.000 0.542 87 H N -1.362 117.919 119.070 0.351 0.000 2.353 87 H HA -0.218 4.337 4.556 -0.001 0.000 0.300 87 H C 2.260 177.773 175.328 0.308 0.000 1.090 87 H CA 2.501 58.857 56.048 0.513 0.000 1.327 87 H CB -0.275 29.848 29.762 0.601 0.000 1.383 87 H HN 0.095 nan 8.280 nan 0.000 0.508 88 H N -0.864 118.366 119.070 0.265 0.000 2.423 88 H HA -0.053 4.503 4.556 -0.001 0.000 0.297 88 H C 1.987 177.211 175.328 -0.173 0.000 1.075 88 H CA 1.974 58.045 56.048 0.038 0.000 1.342 88 H CB -0.089 29.592 29.762 -0.135 0.000 1.395 88 H HN 0.302 nan 8.280 nan 0.000 0.530 89 T N 0.063 114.495 114.554 -0.203 0.000 2.777 89 T HA -0.085 4.265 4.350 -0.001 0.000 0.266 89 T C 1.373 175.856 174.700 -0.361 0.000 1.040 89 T CA 1.332 63.263 62.100 -0.281 0.000 1.141 89 T CB -0.277 68.472 68.868 -0.200 0.000 0.868 89 T HN 0.185 nan 8.240 nan 0.000 0.444 90 F N 0.158 119.922 119.950 -0.309 0.000 2.074 90 F HA 0.129 4.655 4.527 -0.000 0.000 0.293 90 F C 2.056 177.542 175.800 -0.524 0.000 1.116 90 F CA 0.399 58.077 58.000 -0.537 0.000 1.212 90 F CB -1.034 37.422 39.000 -0.908 0.000 0.998 90 F HN 0.173 nan 8.300 nan 0.000 0.471 91 Y N -0.365 119.933 120.300 -0.004 0.000 2.347 91 Y HA 0.009 4.559 4.550 -0.001 0.000 0.294 91 Y C 2.181 178.032 175.900 -0.082 0.000 1.117 91 Y CA 0.689 58.760 58.100 -0.049 0.000 1.184 91 Y CB -0.765 37.639 38.460 -0.094 0.000 1.047 91 Y HN 0.040 nan 8.280 nan 0.000 0.546 92 N N -0.367 118.291 118.700 -0.071 0.000 2.349 92 N HA -0.074 4.665 4.740 -0.001 0.000 0.180 92 N C 1.505 176.841 175.510 -0.290 0.000 1.024 92 N CA 0.876 53.787 53.050 -0.231 0.000 0.869 92 N CB 0.081 38.264 38.487 -0.507 0.000 1.022 92 N HN 0.306 nan 8.380 nan 0.000 0.433 93 E N 1.471 121.424 120.200 -0.412 0.000 2.011 93 E HA 0.056 4.405 4.350 -0.001 0.000 0.191 93 E C 2.259 178.802 176.600 -0.094 0.000 0.980 93 E CA 0.497 56.745 56.400 -0.253 0.000 0.814 93 E CB -0.425 29.118 29.700 -0.261 0.000 0.775 93 E HN 0.231 nan 8.360 nan 0.000 0.454 94 L N 0.230 121.404 121.223 -0.081 0.000 2.313 94 L HA 0.072 4.411 4.340 -0.001 0.000 0.214 94 L C 0.300 177.213 176.870 0.072 0.000 1.119 94 L CA 0.179 55.027 54.840 0.013 0.000 0.809 94 L CB -0.165 41.832 42.059 -0.102 0.000 0.933 94 L HN 0.102 nan 8.230 nan 0.000 0.449 95 R N 0.457 120.966 120.500 0.016 0.000 3.146 95 R HA -0.125 4.214 4.340 -0.001 0.000 0.250 95 R C -0.939 175.410 176.300 0.081 0.000 0.912 95 R CA 0.534 56.668 56.100 0.056 0.000 0.633 95 R CB -2.050 28.288 30.300 0.063 0.000 1.180 95 R HN 0.320 nan 8.270 nan 0.000 0.464 96 V N -3.582 116.344 119.914 0.021 0.000 3.159 96 V HA 0.916 5.035 4.120 -0.001 0.000 0.308 96 V C -0.159 175.890 176.094 -0.075 0.000 1.190 96 V CA -0.744 61.583 62.300 0.046 0.000 1.037 96 V CB 2.437 34.269 31.823 0.014 0.000 1.060 96 V HN 0.310 nan 8.190 nan 0.000 0.437 97 A N 2.684 125.521 122.820 0.027 0.000 2.252 97 A HA 0.753 5.072 4.320 -0.001 0.000 0.309 97 A C -1.147 176.338 177.584 -0.165 0.000 1.285 97 A CA -1.558 50.450 52.037 -0.048 0.000 0.900 97 A CB 0.542 19.562 19.000 0.034 0.000 1.157 97 A HN 0.805 nan 8.150 nan 0.000 0.536 98 P HA -0.213 nan 4.420 nan 0.000 0.219 98 P C 0.815 177.916 177.300 -0.331 0.000 1.146 98 P CA 1.256 63.939 63.100 -0.696 0.000 0.808 98 P CB 0.221 31.140 31.700 -1.302 0.000 0.779 99 E N 0.657 120.746 120.200 -0.185 0.000 2.511 99 E HA -0.110 4.240 4.350 -0.001 0.000 0.196 99 E C 0.670 177.178 176.600 -0.154 0.000 1.066 99 E CA 0.660 56.988 56.400 -0.119 0.000 0.871 99 E CB -0.419 29.253 29.700 -0.046 0.000 0.863 99 E HN 0.404 nan 8.360 nan 0.000 0.520 100 E N 0.334 120.397 120.200 -0.228 0.000 2.558 100 E HA 0.150 4.499 4.350 -0.001 0.000 0.205 100 E C -0.559 175.631 176.600 -0.684 0.000 1.006 100 E CA -0.111 56.054 56.400 -0.391 0.000 0.961 100 E CB 0.380 29.831 29.700 -0.414 0.000 1.044 100 E HN 0.235 nan 8.360 nan 0.000 0.465 101 H N -0.314 118.643 119.070 -0.189 0.000 3.026 101 H HA 0.261 4.817 4.556 -0.001 0.000 0.352 101 H C -2.790 172.362 175.328 -0.292 0.000 1.090 101 H CA -2.119 53.804 56.048 -0.208 0.000 1.268 101 H CB 1.865 31.516 29.762 -0.185 0.000 1.816 101 H HN -0.088 nan 8.280 nan 0.000 0.518 102 P HA 0.114 nan 4.420 nan 0.000 0.279 102 P C -0.448 176.627 177.300 -0.375 0.000 1.239 102 P CA -0.381 62.396 63.100 -0.538 0.000 0.789 102 P CB 1.075 32.115 31.700 -1.100 0.000 0.933 103 V N 4.598 124.372 119.914 -0.234 0.000 2.448 103 V HA 0.332 4.451 4.120 -0.001 0.000 0.295 103 V C -0.218 176.041 176.094 0.275 0.000 1.025 103 V CA -0.643 61.646 62.300 -0.018 0.000 0.859 103 V CB 1.604 33.372 31.823 -0.092 0.000 0.988 103 V HN 0.346 nan 8.190 nan 0.000 0.431 104 L N 6.968 128.385 121.223 0.323 0.000 2.280 104 L HA 0.637 4.977 4.340 -0.001 0.000 0.287 104 L C -0.706 176.229 176.870 0.108 0.000 1.023 104 L CA 0.263 55.298 54.840 0.325 0.000 0.819 104 L CB 0.886 43.074 42.059 0.214 0.000 1.212 104 L HN 0.528 nan 8.230 nan 0.000 0.420 105 L N 3.729 125.008 121.223 0.094 0.000 2.344 105 L HA 0.709 5.049 4.340 -0.001 0.000 0.272 105 L C 0.501 177.422 176.870 0.085 0.000 1.035 105 L CA -0.652 54.218 54.840 0.049 0.000 0.807 105 L CB 1.945 43.999 42.059 -0.008 0.000 1.237 105 L HN 0.717 nan 8.230 nan 0.000 0.442 106 T N -1.465 113.147 114.554 0.097 0.000 2.945 106 T HA 0.673 5.022 4.350 -0.001 0.000 0.286 106 T C -0.655 174.117 174.700 0.120 0.000 1.025 106 T CA -0.681 61.468 62.100 0.081 0.000 1.039 106 T CB 2.179 71.079 68.868 0.053 0.000 1.068 106 T HN 0.797 nan 8.240 nan 0.000 0.497 107 E N 0.710 120.969 120.200 0.098 0.000 2.433 107 E HA 0.610 4.959 4.350 -0.001 0.000 0.278 107 E C -1.156 175.474 176.600 0.051 0.000 0.976 107 E CA -1.451 55.021 56.400 0.120 0.000 0.793 107 E CB 1.762 31.578 29.700 0.193 0.000 1.311 107 E HN 0.907 nan 8.360 nan 0.000 0.460 108 A N 1.680 124.525 122.820 0.041 0.000 2.304 108 A HA 0.574 4.893 4.320 -0.001 0.000 0.271 108 A C -2.371 175.145 177.584 -0.114 0.000 1.091 108 A CA -1.339 50.655 52.037 -0.072 0.000 0.812 108 A CB -0.094 18.897 19.000 -0.015 0.000 1.056 108 A HN 0.464 nan 8.150 nan 0.000 0.489 109 P HA 0.309 nan 4.420 nan 0.000 0.271 109 P C -0.191 177.062 177.300 -0.079 0.000 1.218 109 P CA 0.078 63.038 63.100 -0.234 0.000 0.780 109 P CB 0.209 31.695 31.700 -0.356 0.000 0.901 110 L N -1.226 120.019 121.223 0.038 0.000 3.717 110 L HA -0.280 4.060 4.340 -0.001 0.000 0.414 110 L C 0.502 177.452 176.870 0.133 0.000 1.228 110 L CA 0.277 55.179 54.840 0.103 0.000 0.918 110 L CB -2.250 39.855 42.059 0.077 0.000 1.865 110 L HN 0.604 nan 8.230 nan 0.000 0.922 111 N N -0.579 118.224 118.700 0.173 0.000 2.493 111 N HA 0.610 5.350 4.740 -0.001 0.000 0.275 111 N C -2.432 173.164 175.510 0.144 0.000 1.186 111 N CA -1.860 51.285 53.050 0.158 0.000 0.978 111 N CB 0.878 39.468 38.487 0.171 0.000 1.184 111 N HN -0.144 nan 8.380 nan 0.000 0.487 112 P HA -0.055 nan 4.420 nan 0.000 0.260 112 P C 0.183 177.550 177.300 0.112 0.000 1.172 112 P CA -0.097 63.076 63.100 0.121 0.000 0.760 112 P CB 0.486 32.272 31.700 0.144 0.000 0.773 113 K N 3.284 123.732 120.400 0.080 0.000 2.160 113 K HA -0.179 4.141 4.320 -0.001 0.000 0.206 113 K C 1.808 178.503 176.600 0.158 0.000 1.047 113 K CA 1.847 58.202 56.287 0.112 0.000 0.930 113 K CB -1.035 31.471 32.500 0.011 0.000 0.720 113 K HN 0.489 nan 8.250 nan 0.000 0.450 114 A N 1.809 124.699 122.820 0.116 0.000 1.972 114 A HA -0.191 4.128 4.320 -0.001 0.000 0.219 114 A C 1.946 179.566 177.584 0.060 0.000 1.169 114 A CA 1.702 53.791 52.037 0.087 0.000 0.635 114 A CB -0.516 18.533 19.000 0.082 0.000 0.810 114 A HN 0.307 nan 8.150 nan 0.000 0.446 115 N N -0.356 118.442 118.700 0.164 0.000 2.084 115 N HA -0.124 4.615 4.740 -0.001 0.000 0.190 115 N C 1.786 177.384 175.510 0.147 0.000 1.030 115 N CA 1.431 54.667 53.050 0.309 0.000 0.849 115 N CB -0.358 38.422 38.487 0.489 0.000 1.012 115 N HN 0.497 nan 8.380 nan 0.000 0.423 116 R N 0.666 121.210 120.500 0.074 0.000 2.127 116 R HA -0.086 4.254 4.340 -0.001 0.000 0.238 116 R C 1.689 177.919 176.300 -0.117 0.000 1.134 116 R CA 1.267 57.343 56.100 -0.040 0.000 0.975 116 R CB -0.015 30.159 30.300 -0.211 0.000 0.865 116 R HN 0.404 nan 8.270 nan 0.000 0.447 117 E N -0.295 119.822 120.200 -0.139 0.000 2.112 117 E HA -0.127 4.222 4.350 -0.001 0.000 0.190 117 E C 1.706 178.227 176.600 -0.132 0.000 0.979 117 E CA 0.917 57.236 56.400 -0.135 0.000 0.814 117 E CB 0.241 29.883 29.700 -0.097 0.000 0.762 117 E HN 0.249 nan 8.360 nan 0.000 0.460 118 K N 0.105 120.339 120.400 -0.278 0.000 2.148 118 K HA -0.068 4.252 4.320 -0.001 0.000 0.204 118 K C 2.109 178.524 176.600 -0.308 0.000 1.050 118 K CA 0.995 56.986 56.287 -0.494 0.000 0.942 118 K CB -0.039 31.704 32.500 -1.262 0.000 0.724 118 K HN 0.157 nan 8.250 nan 0.000 0.446 119 M N 0.413 119.936 119.600 -0.127 0.000 2.086 119 M HA -0.151 4.328 4.480 -0.001 0.000 0.261 119 M C 2.202 178.487 176.300 -0.025 0.000 1.067 119 M CA 1.730 57.111 55.300 0.136 0.000 1.116 119 M CB -0.635 32.102 32.600 0.229 0.000 1.348 119 M HN 0.113 nan 8.290 nan 0.000 0.407 120 T N 0.023 114.545 114.554 -0.052 0.000 2.652 120 T HA -0.258 4.092 4.350 -0.001 0.000 0.267 120 T C 1.719 176.372 174.700 -0.079 0.000 1.039 120 T CA 1.748 63.810 62.100 -0.063 0.000 1.153 120 T CB -0.419 68.487 68.868 0.063 0.000 0.863 120 T HN 0.473 nan 8.240 nan 0.000 0.428 121 Q N 0.393 120.197 119.800 0.006 0.000 2.061 121 Q HA -0.107 4.233 4.340 -0.001 0.000 0.204 121 Q C 2.350 178.359 176.000 0.015 0.000 0.984 121 Q CA 1.459 57.293 55.803 0.052 0.000 0.846 121 Q CB -0.329 28.466 28.738 0.095 0.000 0.902 121 Q HN 0.543 nan 8.270 nan 0.000 0.421 122 I N 0.253 120.845 120.570 0.037 0.000 2.226 122 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 122 I C 2.397 178.583 176.117 0.115 0.000 1.100 122 I CA 0.845 62.216 61.300 0.118 0.000 1.374 122 I CB -0.246 37.970 38.000 0.361 0.000 1.057 122 I HN 0.378 nan 8.210 nan 0.000 0.413 123 M N -0.466 119.145 119.600 0.018 0.000 2.213 123 M HA -0.174 4.306 4.480 -0.001 0.000 0.263 123 M C 2.206 178.373 176.300 -0.222 0.000 1.062 123 M CA 1.965 57.214 55.300 -0.086 0.000 1.105 123 M CB -0.875 31.468 32.600 -0.429 0.000 1.385 123 M HN 0.152 nan 8.290 nan 0.000 0.417 124 F N 0.410 120.241 119.950 -0.198 0.000 2.243 124 F HA 0.002 4.528 4.527 -0.001 0.000 0.287 124 F C 2.391 178.111 175.800 -0.133 0.000 1.067 124 F CA 0.884 58.718 58.000 -0.276 0.000 1.304 124 F CB -0.606 37.932 39.000 -0.770 0.000 1.087 124 F HN 0.199 nan 8.300 nan 0.000 0.513 125 E N -0.860 119.397 120.200 0.095 0.000 2.216 125 E HA -0.072 4.277 4.350 -0.001 0.000 0.192 125 E C 1.686 178.286 176.600 -0.000 0.000 0.988 125 E CA 1.529 57.980 56.400 0.085 0.000 0.834 125 E CB -0.164 29.603 29.700 0.110 0.000 0.772 125 E HN 0.301 nan 8.360 nan 0.000 0.479 126 T N -0.269 114.233 114.554 -0.088 0.000 3.033 126 T HA 0.070 4.419 4.350 -0.001 0.000 0.248 126 T C 0.919 175.361 174.700 -0.429 0.000 1.040 126 T CA 0.399 62.322 62.100 -0.295 0.000 1.133 126 T CB 0.089 68.667 68.868 -0.484 0.000 0.895 126 T HN 0.038 nan 8.240 nan 0.000 0.465 127 F N 1.249 121.232 119.950 0.056 0.000 2.706 127 F HA 0.398 4.925 4.527 -0.001 0.000 0.308 127 F C 0.707 176.460 175.800 -0.078 0.000 1.095 127 F CA -0.834 57.158 58.000 -0.012 0.000 1.244 127 F CB -0.229 38.718 39.000 -0.088 0.000 1.063 127 F HN -0.029 nan 8.300 nan 0.000 0.582 128 N N 1.067 119.822 118.700 0.092 0.000 2.721 128 N HA -0.167 4.573 4.740 -0.001 0.000 0.249 128 N C 0.045 175.575 175.510 0.033 0.000 1.072 128 N CA 1.201 54.300 53.050 0.082 0.000 0.710 128 N CB -1.927 36.597 38.487 0.062 0.000 0.993 128 N HN 0.407 nan 8.380 nan 0.000 0.547 129 T N -1.650 112.867 114.554 -0.061 0.000 2.940 129 T HA 0.189 4.538 4.350 -0.001 0.000 0.309 129 T C -0.603 174.086 174.700 -0.018 0.000 1.056 129 T CA -0.997 60.998 62.100 -0.175 0.000 1.137 129 T CB 1.758 70.392 68.868 -0.390 0.000 0.976 129 T HN 0.005 nan 8.240 nan 0.000 0.547 130 P HA 0.159 nan 4.420 nan 0.000 0.223 130 P C 0.226 177.591 177.300 0.107 0.000 1.151 130 P CA 0.686 63.800 63.100 0.023 0.000 0.787 130 P CB 0.109 31.759 31.700 -0.084 0.000 0.788 131 A N -0.959 121.851 122.820 -0.016 0.000 2.590 131 A HA 0.682 5.001 4.320 -0.001 0.000 0.294 131 A C -0.942 176.562 177.584 -0.134 0.000 1.046 131 A CA -0.584 51.477 52.037 0.040 0.000 0.684 131 A CB 0.831 19.777 19.000 -0.089 0.000 1.279 131 A HN 0.086 nan 8.150 nan 0.000 0.415 132 M N -0.011 119.644 119.600 0.091 0.000 2.924 132 M HA 0.959 5.439 4.480 -0.001 0.000 0.271 132 M C -1.085 175.555 176.300 0.567 0.000 1.280 132 M CA -0.800 54.610 55.300 0.182 0.000 0.813 132 M CB 1.132 33.579 32.600 -0.255 0.000 1.658 132 M HN 1.394 nan 8.290 nan 0.000 0.467 133 Y N -0.913 119.578 120.300 0.317 0.000 2.620 133 Y HA 0.710 5.260 4.550 -0.001 0.000 0.331 133 Y C -2.226 173.768 175.900 0.157 0.000 1.173 133 Y CA -0.965 57.283 58.100 0.247 0.000 1.076 133 Y CB 1.737 40.346 38.460 0.248 0.000 1.336 133 Y HN 0.774 nan 8.280 nan 0.000 0.459 134 V N 3.505 123.242 119.914 -0.295 0.000 2.487 134 V HA 0.939 5.058 4.120 -0.001 0.000 0.298 134 V C -0.566 175.544 176.094 0.026 0.000 1.028 134 V CA -0.326 61.949 62.300 -0.042 0.000 0.860 134 V CB 1.144 32.962 31.823 -0.008 0.000 0.991 134 V HN 0.913 nan 8.190 nan 0.000 0.427 135 A N 4.898 127.806 122.820 0.147 0.000 2.386 135 A HA 0.853 5.172 4.320 -0.001 0.000 0.311 135 A C -0.557 177.031 177.584 0.006 0.000 1.068 135 A CA -0.737 51.372 52.037 0.120 0.000 0.743 135 A CB 1.016 20.086 19.000 0.117 0.000 1.258 135 A HN 0.801 nan 8.150 nan 0.000 0.429 136 I N 2.521 123.024 120.570 -0.112 0.000 2.598 136 I HA -0.072 4.097 4.170 -0.001 0.000 0.284 136 I C 1.459 177.488 176.117 -0.147 0.000 1.140 136 I CA 0.179 61.382 61.300 -0.161 0.000 1.420 136 I CB 0.869 38.695 38.000 -0.291 0.000 1.387 136 I HN 0.910 nan 8.210 nan 0.000 0.553 137 Q N 5.015 124.753 119.800 -0.104 0.000 2.045 137 Q HA -0.253 4.087 4.340 -0.001 0.000 0.206 137 Q C 2.327 178.253 176.000 -0.124 0.000 0.991 137 Q CA 2.258 58.009 55.803 -0.087 0.000 0.851 137 Q CB -0.223 28.490 28.738 -0.041 0.000 0.911 137 Q HN 0.911 nan 8.270 nan 0.000 0.418 138 A N 0.283 123.020 122.820 -0.137 0.000 1.948 138 A HA -0.189 4.130 4.320 -0.001 0.000 0.220 138 A C 2.352 179.809 177.584 -0.211 0.000 1.177 138 A CA 1.668 53.623 52.037 -0.137 0.000 0.636 138 A CB -0.812 18.116 19.000 -0.120 0.000 0.815 138 A HN 0.244 nan 8.150 nan 0.000 0.449 139 V N 0.072 119.808 119.914 -0.297 0.000 2.358 139 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 139 V C 2.526 178.198 176.094 -0.703 0.000 1.047 139 V CA 1.839 63.833 62.300 -0.509 0.000 1.035 139 V CB -0.734 30.772 31.823 -0.529 0.000 0.658 139 V HN 0.591 nan 8.190 nan 0.000 0.452 140 L N -0.349 120.609 121.223 -0.442 0.000 2.079 140 L HA -0.172 4.168 4.340 -0.001 0.000 0.210 140 L C 2.617 179.384 176.870 -0.172 0.000 1.081 140 L CA 1.611 56.274 54.840 -0.296 0.000 0.752 140 L CB -0.748 41.209 42.059 -0.169 0.000 0.896 140 L HN 0.280 nan 8.230 nan 0.000 0.433 141 S N 0.040 115.655 115.700 -0.142 0.000 2.382 141 S HA -0.162 4.308 4.470 -0.001 0.000 0.228 141 S C 1.863 176.434 174.600 -0.049 0.000 1.027 141 S CA 1.219 59.384 58.200 -0.059 0.000 0.991 141 S CB -0.257 62.918 63.200 -0.042 0.000 0.823 141 S HN 0.249 nan 8.310 nan 0.000 0.469 142 L N 0.724 121.874 121.223 -0.121 0.000 2.017 142 L HA -0.073 4.267 4.340 -0.001 0.000 0.208 142 L C 1.930 178.844 176.870 0.074 0.000 1.073 142 L CA 1.787 56.595 54.840 -0.054 0.000 0.745 142 L CB -0.783 41.208 42.059 -0.115 0.000 0.894 142 L HN 0.243 nan 8.230 nan 0.000 0.432 143 Y N 0.078 120.338 120.300 -0.066 0.000 2.165 143 Y HA -0.183 4.366 4.550 -0.001 0.000 0.286 143 Y C 2.662 178.529 175.900 -0.056 0.000 1.155 143 Y CA 0.695 58.748 58.100 -0.079 0.000 1.164 143 Y CB -1.689 36.698 38.460 -0.122 0.000 0.978 143 Y HN 0.312 nan 8.280 nan 0.000 0.513 144 A N -0.071 122.821 122.820 0.121 0.000 1.978 144 A HA -0.217 4.103 4.320 -0.001 0.000 0.220 144 A C 2.450 180.073 177.584 0.064 0.000 1.170 144 A CA 2.241 54.322 52.037 0.073 0.000 0.636 144 A CB -1.037 18.002 19.000 0.065 0.000 0.810 144 A HN 0.493 nan 8.150 nan 0.000 0.448 145 S N -1.724 114.014 115.700 0.063 0.000 2.522 145 S HA 0.335 4.804 4.470 -0.001 0.000 0.227 145 S C 1.363 175.993 174.600 0.050 0.000 0.986 145 S CA 1.152 59.384 58.200 0.053 0.000 0.929 145 S CB -0.454 62.775 63.200 0.048 0.000 0.769 145 S HN 2.035 nan 8.310 nan 0.000 0.529 146 G N 0.892 109.726 108.800 0.056 0.000 2.142 146 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.225 146 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.225 146 G C -0.063 174.859 174.900 0.037 0.000 1.015 146 G CA -0.076 45.044 45.100 0.035 0.000 0.716 146 G HN 0.650 nan 8.290 nan 0.000 0.508 147 R N -1.302 119.241 120.500 0.070 0.000 2.892 147 R HA 0.761 5.100 4.340 -0.001 0.000 0.265 147 R C 1.185 177.555 176.300 0.117 0.000 1.025 147 R CA -0.211 55.930 56.100 0.068 0.000 0.982 147 R CB 1.246 31.585 30.300 0.064 0.000 1.185 147 R HN 0.281 nan 8.270 nan 0.000 0.484 148 T N -3.740 110.861 114.554 0.078 0.000 2.975 148 T HA 0.161 4.510 4.350 -0.001 0.000 0.261 148 T C 0.381 175.123 174.700 0.070 0.000 0.984 148 T CA 0.014 62.176 62.100 0.104 0.000 0.911 148 T CB 0.593 69.466 68.868 0.009 0.000 1.127 148 T HN 0.387 nan 8.240 nan 0.000 0.514 149 T N 1.160 115.749 114.554 0.058 0.000 2.881 149 T HA 0.737 5.086 4.350 -0.001 0.000 0.290 149 T C -0.221 174.533 174.700 0.090 0.000 1.000 149 T CA -0.155 61.998 62.100 0.088 0.000 0.978 149 T CB 1.630 70.557 68.868 0.099 0.000 0.997 149 T HN 0.748 nan 8.240 nan 0.000 0.443 150 G N 1.492 110.345 108.800 0.089 0.000 2.336 150 G HA2 0.408 4.368 3.960 -0.001 0.000 0.300 150 G HA3 0.408 4.368 3.960 -0.001 0.000 0.300 150 G C -2.110 172.806 174.900 0.026 0.000 1.375 150 G CA -0.876 44.258 45.100 0.056 0.000 0.885 150 G HN 0.852 nan 8.290 nan 0.000 0.599 151 I N 0.886 121.461 120.570 0.009 0.000 2.389 151 I HA 0.643 4.813 4.170 -0.001 0.000 0.288 151 I C -0.545 175.573 176.117 0.000 0.000 0.999 151 I CA -1.024 60.269 61.300 -0.010 0.000 1.129 151 I CB 1.421 39.399 38.000 -0.037 0.000 1.288 151 I HN 0.337 nan 8.210 nan 0.000 0.444 152 V N 7.942 127.850 119.914 -0.010 0.000 2.439 152 V HA 0.270 4.389 4.120 -0.001 0.000 0.282 152 V C -0.207 175.893 176.094 0.009 0.000 1.039 152 V CA -0.649 61.649 62.300 -0.004 0.000 0.913 152 V CB 1.550 33.356 31.823 -0.029 0.000 0.983 152 V HN 0.559 nan 8.190 nan 0.000 0.460 153 L N 4.602 125.838 121.223 0.022 0.000 2.297 153 L HA 0.578 4.917 4.340 -0.001 0.000 0.277 153 L C -0.503 176.385 176.870 0.029 0.000 1.040 153 L CA 0.039 54.896 54.840 0.028 0.000 0.867 153 L CB 0.820 42.898 42.059 0.031 0.000 1.244 153 L HN 0.624 nan 8.230 nan 0.000 0.433 154 D N 2.520 122.944 120.400 0.041 0.000 2.274 154 D HA 0.421 5.061 4.640 -0.001 0.000 0.239 154 D C -1.059 175.272 176.300 0.052 0.000 1.104 154 D CA 0.297 54.324 54.000 0.044 0.000 0.840 154 D CB 1.364 42.195 40.800 0.051 0.000 1.100 154 D HN 0.446 nan 8.370 nan 0.000 0.477 155 S N 2.385 118.104 115.700 0.032 0.000 2.733 155 S HA 0.713 5.183 4.470 -0.001 0.000 0.294 155 S C 0.144 174.755 174.600 0.018 0.000 1.149 155 S CA -0.435 57.779 58.200 0.022 0.000 1.034 155 S CB 0.785 63.992 63.200 0.012 0.000 1.015 155 S HN 0.515 nan 8.310 nan 0.000 0.486 156 G N 2.510 111.322 108.800 0.020 0.000 3.410 156 G HA2 0.268 4.227 3.960 -0.001 0.000 0.189 156 G HA3 0.268 4.227 3.960 -0.001 0.000 0.189 156 G C 0.079 174.978 174.900 -0.002 0.000 1.404 156 G CA -0.009 45.094 45.100 0.005 0.000 0.898 156 G HN 0.616 nan 8.290 nan 0.000 0.650 157 D N -1.830 118.563 120.400 -0.011 0.000 2.388 157 D HA 0.200 4.840 4.640 -0.001 0.000 0.208 157 D C 1.880 178.161 176.300 -0.033 0.000 1.035 157 D CA 1.120 55.106 54.000 -0.022 0.000 0.875 157 D CB 0.345 41.125 40.800 -0.033 0.000 0.984 157 D HN 0.380 nan 8.370 nan 0.000 0.508 158 G N -0.519 108.265 108.800 -0.026 0.000 2.801 158 G HA2 0.367 4.327 3.960 -0.001 0.000 0.213 158 G HA3 0.367 4.327 3.960 -0.001 0.000 0.213 158 G C -0.254 174.689 174.900 0.071 0.000 1.052 158 G CA 0.142 45.213 45.100 -0.048 0.000 0.868 158 G HN 0.175 nan 8.290 nan 0.000 0.589 159 V N -0.108 119.841 119.914 0.059 0.000 3.204 159 V HA 0.738 4.857 4.120 -0.001 0.000 0.298 159 V C -1.619 174.463 176.094 -0.021 0.000 1.328 159 V CA -0.510 61.810 62.300 0.035 0.000 1.035 159 V CB 2.300 34.163 31.823 0.066 0.000 1.095 159 V HN 0.077 nan 8.190 nan 0.000 0.442 160 S N 2.230 117.846 115.700 -0.140 0.000 2.521 160 S HA 0.835 5.305 4.470 -0.001 0.000 0.295 160 S C -1.469 172.973 174.600 -0.263 0.000 1.098 160 S CA -0.433 57.702 58.200 -0.109 0.000 0.999 160 S CB 1.528 64.677 63.200 -0.085 0.000 1.034 160 S HN 0.871 nan 8.310 nan 0.000 0.483 161 H N 0.261 119.323 119.070 -0.013 0.000 2.895 161 H HA 0.621 5.177 4.556 -0.001 0.000 0.373 161 H C -0.512 174.802 175.328 -0.023 0.000 1.174 161 H CA -0.694 55.344 56.048 -0.017 0.000 1.144 161 H CB 1.777 31.530 29.762 -0.015 0.000 1.793 161 H HN 0.583 nan 8.280 nan 0.000 0.551 162 T N -0.027 114.592 114.554 0.110 0.000 2.809 162 T HA 0.580 4.930 4.350 -0.001 0.000 0.284 162 T C -0.898 173.821 174.700 0.033 0.000 0.992 162 T CA -0.819 61.308 62.100 0.044 0.000 0.957 162 T CB 0.721 69.597 68.868 0.013 0.000 0.942 162 T HN 0.261 nan 8.240 nan 0.000 0.439 163 V N 5.062 124.978 119.914 0.003 0.000 2.357 163 V HA 0.389 4.509 4.120 -0.001 0.000 0.281 163 V C -2.597 173.476 176.094 -0.035 0.000 1.015 163 V CA -2.040 60.244 62.300 -0.027 0.000 0.827 163 V CB 1.445 33.231 31.823 -0.063 0.000 1.018 163 V HN 0.732 nan 8.190 nan 0.000 0.432 164 P HA 0.425 nan 4.420 nan 0.000 0.276 164 P C -0.702 176.600 177.300 0.003 0.000 1.235 164 P CA 0.124 63.210 63.100 -0.022 0.000 0.772 164 P CB 0.663 32.340 31.700 -0.038 0.000 0.871 165 I N 3.506 124.096 120.570 0.034 0.000 2.533 165 I HA 0.403 4.572 4.170 -0.001 0.000 0.290 165 I C -1.039 175.188 176.117 0.183 0.000 1.056 165 I CA -0.893 60.447 61.300 0.067 0.000 1.057 165 I CB 1.949 39.943 38.000 -0.010 0.000 1.240 165 I HN 0.274 nan 8.210 nan 0.000 0.423 166 Y N 5.114 125.448 120.300 0.056 0.000 2.329 166 Y HA 0.292 4.841 4.550 -0.001 0.000 0.328 166 Y C 0.135 176.115 175.900 0.132 0.000 0.992 166 Y CA -0.945 57.198 58.100 0.072 0.000 1.151 166 Y CB 1.108 39.599 38.460 0.052 0.000 1.150 166 Y HN 0.747 nan 8.280 nan 0.000 0.450 167 E N 3.849 123.862 120.200 -0.312 0.000 2.637 167 E HA -0.268 4.082 4.350 -0.001 0.000 0.265 167 E C 1.019 177.646 176.600 0.046 0.000 1.073 167 E CA 0.871 57.141 56.400 -0.218 0.000 0.778 167 E CB -1.508 27.999 29.700 -0.322 0.000 1.362 167 E HN 1.306 nan 8.360 nan 0.000 0.413 168 G N -1.093 107.737 108.800 0.049 0.000 2.217 168 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.246 168 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.246 168 G C -0.162 174.639 174.900 -0.164 0.000 0.990 168 G CA 0.476 45.584 45.100 0.014 0.000 0.627 168 G HN 0.269 nan 8.290 nan 0.000 0.522 169 Y N 1.178 121.509 120.300 0.052 0.000 2.377 169 Y HA 0.721 5.271 4.550 -0.001 0.000 0.339 169 Y C 0.721 176.624 175.900 0.004 0.000 1.011 169 Y CA -0.458 57.659 58.100 0.029 0.000 1.093 169 Y CB 1.760 40.241 38.460 0.036 0.000 1.201 169 Y HN 0.442 nan 8.280 nan 0.000 0.455 170 A N 3.424 126.281 122.820 0.063 0.000 2.386 170 A HA 0.548 4.868 4.320 -0.001 0.000 0.248 170 A C -0.652 176.949 177.584 0.028 0.000 1.082 170 A CA -0.464 51.569 52.037 -0.006 0.000 0.789 170 A CB 0.112 19.046 19.000 -0.110 0.000 1.025 170 A HN 0.828 nan 8.150 nan 0.000 0.490 171 L N 3.188 124.415 121.223 0.006 0.000 2.335 171 L HA 0.248 4.588 4.340 -0.001 0.000 0.268 171 L C -1.761 175.073 176.870 -0.060 0.000 1.037 171 L CA -1.564 53.275 54.840 -0.001 0.000 0.895 171 L CB 1.376 43.451 42.059 0.027 0.000 1.266 171 L HN 0.549 nan 8.230 nan 0.000 0.439 172 P HA -0.250 nan 4.420 nan 0.000 0.216 172 P C 1.256 178.451 177.300 -0.176 0.000 1.167 172 P CA 1.534 64.510 63.100 -0.206 0.000 0.914 172 P CB 0.040 31.542 31.700 -0.329 0.000 0.793 173 H N -1.383 117.692 119.070 0.009 0.000 2.541 173 H HA 0.059 4.615 4.556 -0.001 0.000 0.289 173 H C 1.506 176.826 175.328 -0.013 0.000 1.054 173 H CA 1.403 57.451 56.048 0.000 0.000 1.250 173 H CB -0.543 29.216 29.762 -0.005 0.000 1.369 173 H HN 0.177 nan 8.280 nan 0.000 0.578 174 A N 0.486 123.341 122.820 0.059 0.000 2.390 174 A HA 0.230 4.549 4.320 -0.001 0.000 0.232 174 A C 0.946 178.528 177.584 -0.002 0.000 1.233 174 A CA -0.355 51.691 52.037 0.014 0.000 0.907 174 A CB 0.237 19.230 19.000 -0.012 0.000 0.967 174 A HN 0.092 nan 8.150 nan 0.000 0.512 175 I N 1.490 122.063 120.570 0.004 0.000 2.496 175 I HA 0.234 4.403 4.170 -0.001 0.000 0.285 175 I C -0.405 175.739 176.117 0.045 0.000 1.080 175 I CA 0.192 61.502 61.300 0.017 0.000 1.404 175 I CB 0.961 38.963 38.000 0.004 0.000 1.403 175 I HN 0.147 nan 8.210 nan 0.000 0.539 176 L N 6.524 127.781 121.223 0.056 0.000 2.319 176 L HA 0.628 4.968 4.340 -0.001 0.000 0.267 176 L C -0.153 176.750 176.870 0.056 0.000 1.011 176 L CA -0.875 53.990 54.840 0.041 0.000 0.818 176 L CB 2.075 44.133 42.059 -0.002 0.000 1.316 176 L HN 0.560 nan 8.230 nan 0.000 0.432 177 R N 2.035 122.514 120.500 -0.034 0.000 2.513 177 R HA 0.607 4.947 4.340 -0.001 0.000 0.301 177 R C -1.961 174.211 176.300 -0.213 0.000 0.968 177 R CA -0.701 55.257 56.100 -0.237 0.000 0.872 177 R CB 1.817 32.010 30.300 -0.178 0.000 1.177 177 R HN 0.467 nan 8.270 nan 0.000 0.444 178 L N 4.240 125.307 121.223 -0.260 0.000 2.316 178 L HA 0.389 4.728 4.340 -0.001 0.000 0.280 178 L C -1.064 175.702 176.870 -0.173 0.000 1.006 178 L CA -0.246 54.490 54.840 -0.172 0.000 0.836 178 L CB 1.699 43.681 42.059 -0.129 0.000 1.221 178 L HN 0.616 nan 8.230 nan 0.000 0.418 179 D N 6.237 126.541 120.400 -0.159 0.000 2.767 179 D HA 0.235 4.874 4.640 -0.001 0.000 0.231 179 D C -0.719 175.544 176.300 -0.062 0.000 1.105 179 D CA 0.736 54.654 54.000 -0.137 0.000 1.024 179 D CB -0.135 40.504 40.800 -0.267 0.000 1.123 179 D HN 0.420 nan 8.370 nan 0.000 0.470 180 L N 0.519 121.711 121.223 -0.051 0.000 2.580 180 L HA 0.614 4.953 4.340 -0.001 0.000 0.266 180 L C -1.273 175.578 176.870 -0.032 0.000 0.955 180 L CA -0.266 54.549 54.840 -0.041 0.000 0.886 180 L CB 1.163 43.180 42.059 -0.070 0.000 1.263 180 L HN 0.182 nan 8.230 nan 0.000 0.406 181 A N 2.807 125.623 122.820 -0.007 0.000 3.136 181 A HA 0.692 5.011 4.320 -0.001 0.000 0.299 181 A C 0.880 178.477 177.584 0.022 0.000 1.197 181 A CA 0.160 52.199 52.037 0.005 0.000 0.640 181 A CB 0.123 19.128 19.000 0.008 0.000 1.440 181 A HN 0.754 nan 8.150 nan 0.000 0.614 182 G N -0.247 108.572 108.800 0.031 0.000 2.505 182 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.220 182 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.220 182 G C 1.478 176.390 174.900 0.020 0.000 1.145 182 G CA 1.537 46.661 45.100 0.040 0.000 0.761 182 G HN 0.531 nan 8.290 nan 0.000 0.571 183 R N 0.998 121.494 120.500 -0.007 0.000 2.081 183 R HA -0.064 4.275 4.340 -0.001 0.000 0.235 183 R C 2.173 178.472 176.300 -0.003 0.000 1.131 183 R CA 1.608 57.694 56.100 -0.023 0.000 0.960 183 R CB -0.834 29.428 30.300 -0.064 0.000 0.856 183 R HN 0.400 nan 8.270 nan 0.000 0.436 184 D N 0.415 120.818 120.400 0.006 0.000 2.117 184 D HA -0.160 4.479 4.640 -0.001 0.000 0.197 184 D C 2.043 178.376 176.300 0.055 0.000 0.987 184 D CA 1.099 55.109 54.000 0.016 0.000 0.829 184 D CB -0.015 40.782 40.800 -0.005 0.000 0.961 184 D HN 0.247 nan 8.370 nan 0.000 0.460 185 L N 0.776 122.038 121.223 0.064 0.000 2.056 185 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 185 L C 2.681 179.617 176.870 0.111 0.000 1.078 185 L CA 0.964 55.875 54.840 0.118 0.000 0.749 185 L CB -0.713 41.419 42.059 0.122 0.000 0.901 185 L HN -0.021 nan 8.230 nan 0.000 0.433 186 T N -0.649 113.940 114.554 0.058 0.000 2.684 186 T HA -0.190 4.160 4.350 -0.001 0.000 0.267 186 T C 1.461 176.166 174.700 0.009 0.000 1.036 186 T CA 1.685 63.791 62.100 0.010 0.000 1.148 186 T CB -0.246 68.614 68.868 -0.013 0.000 0.863 186 T HN 0.318 nan 8.240 nan 0.000 0.436 187 D N -0.072 120.351 120.400 0.038 0.000 2.144 187 D HA -0.066 4.574 4.640 -0.001 0.000 0.199 187 D C 1.715 178.075 176.300 0.100 0.000 0.984 187 D CA 0.807 54.838 54.000 0.051 0.000 0.834 187 D CB -0.416 40.413 40.800 0.049 0.000 0.955 187 D HN 0.383 nan 8.370 nan 0.000 0.465 188 Y N 1.405 121.692 120.300 -0.021 0.000 2.224 188 Y HA -0.086 4.463 4.550 -0.001 0.000 0.289 188 Y C 2.121 178.000 175.900 -0.035 0.000 1.146 188 Y CA 0.875 58.962 58.100 -0.022 0.000 1.182 188 Y CB -0.510 37.932 38.460 -0.030 0.000 0.983 188 Y HN -0.054 nan 8.280 nan 0.000 0.524 189 L N -0.709 120.438 121.223 -0.126 0.000 2.093 189 L HA -0.253 4.087 4.340 -0.001 0.000 0.208 189 L C 2.277 179.039 176.870 -0.179 0.000 1.085 189 L CA 1.587 56.285 54.840 -0.236 0.000 0.755 189 L CB -0.258 41.700 42.059 -0.169 0.000 0.904 189 L HN 0.328 nan 8.230 nan 0.000 0.435 190 M N -0.559 118.983 119.600 -0.096 0.000 2.117 190 M HA -0.279 4.200 4.480 -0.001 0.000 0.262 190 M C 2.287 178.617 176.300 0.050 0.000 1.065 190 M CA 1.767 57.059 55.300 -0.012 0.000 1.114 190 M CB -0.343 32.276 32.600 0.033 0.000 1.361 190 M HN 0.152 nan 8.290 nan 0.000 0.408 191 K N 1.435 121.839 120.400 0.006 0.000 2.057 191 K HA -0.142 4.178 4.320 -0.001 0.000 0.206 191 K C 1.726 178.308 176.600 -0.030 0.000 1.050 191 K CA 1.399 57.698 56.287 0.020 0.000 0.935 191 K CB -0.203 32.337 32.500 0.068 0.000 0.715 191 K HN 0.528 nan 8.250 nan 0.000 0.439 192 I N -1.606 118.867 120.570 -0.161 0.000 2.617 192 I HA -0.122 4.048 4.170 -0.001 0.000 0.256 192 I C 1.913 177.991 176.117 -0.064 0.000 1.167 192 I CA 0.689 61.885 61.300 -0.173 0.000 1.469 192 I CB -0.283 37.490 38.000 -0.379 0.000 1.098 192 I HN 0.015 nan 8.210 nan 0.000 0.436 193 L N 1.066 122.293 121.223 0.007 0.000 2.156 193 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 193 L C 2.665 179.682 176.870 0.245 0.000 1.095 193 L CA 1.406 56.359 54.840 0.189 0.000 0.770 193 L CB -0.714 41.510 42.059 0.275 0.000 0.914 193 L HN 0.263 nan 8.230 nan 0.000 0.439 194 T N -0.632 114.037 114.554 0.192 0.000 2.821 194 T HA -0.176 4.174 4.350 -0.001 0.000 0.267 194 T C 1.690 176.409 174.700 0.032 0.000 1.046 194 T CA 1.244 63.420 62.100 0.126 0.000 1.139 194 T CB -0.091 68.840 68.868 0.105 0.000 0.871 194 T HN 0.378 nan 8.240 nan 0.000 0.454 195 E N 0.485 120.693 120.200 0.014 0.000 2.150 195 E HA -0.105 4.245 4.350 -0.001 0.000 0.193 195 E C 2.349 178.920 176.600 -0.049 0.000 0.985 195 E CA 0.583 56.975 56.400 -0.015 0.000 0.814 195 E CB -0.052 29.642 29.700 -0.010 0.000 0.752 195 E HN 0.119 nan 8.360 nan 0.000 0.466 196 R N -0.083 120.381 120.500 -0.061 0.000 2.152 196 R HA -0.093 4.247 4.340 -0.001 0.000 0.232 196 R C 1.288 177.432 176.300 -0.259 0.000 1.117 196 R CA 1.832 57.854 56.100 -0.131 0.000 0.981 196 R CB -0.067 30.175 30.300 -0.097 0.000 0.870 196 R HN 0.249 nan 8.270 nan 0.000 0.451 197 G N -3.668 104.969 108.800 -0.271 0.000 2.613 197 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.199 197 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.199 197 G C -0.379 174.321 174.900 -0.333 0.000 0.991 197 G CA -0.164 44.740 45.100 -0.326 0.000 0.756 197 G HN 0.154 nan 8.290 nan 0.000 0.515 198 Y N 0.853 121.134 120.300 -0.031 0.000 2.486 198 Y HA 0.801 5.350 4.550 -0.001 0.000 0.356 198 Y C 0.984 176.763 175.900 -0.200 0.000 1.330 198 Y CA -0.779 57.245 58.100 -0.127 0.000 1.557 198 Y CB 1.012 39.431 38.460 -0.067 0.000 1.647 198 Y HN 0.110 nan 8.280 nan 0.000 0.585 199 S N 0.325 115.869 115.700 -0.260 0.000 2.673 199 S HA 0.526 4.996 4.470 -0.001 0.000 0.256 199 S C -2.058 172.248 174.600 -0.490 0.000 1.141 199 S CA -0.450 57.600 58.200 -0.250 0.000 1.109 199 S CB -0.710 62.392 63.200 -0.163 0.000 1.101 199 S HN 0.367 nan 8.310 nan 0.000 0.471 200 F N 3.120 123.096 119.950 0.044 0.000 2.513 200 F HA 0.412 4.939 4.527 -0.001 0.000 0.358 200 F C 1.294 177.101 175.800 0.012 0.000 1.118 200 F CA -0.559 57.452 58.000 0.018 0.000 1.037 200 F CB 2.037 41.037 39.000 0.000 0.000 1.276 200 F HN 0.600 nan 8.300 nan 0.000 0.446 201 T N -3.374 111.264 114.554 0.141 0.000 3.029 201 T HA 0.115 4.464 4.350 -0.001 0.000 0.256 201 T C 0.675 175.416 174.700 0.069 0.000 0.914 201 T CA 0.363 62.517 62.100 0.089 0.000 0.880 201 T CB -0.041 68.856 68.868 0.049 0.000 1.246 201 T HN 0.413 nan 8.240 nan 0.000 0.523 202 T N 1.094 115.691 114.554 0.073 0.000 2.874 202 T HA 0.407 4.756 4.350 -0.001 0.000 0.281 202 T C 1.733 176.468 174.700 0.059 0.000 0.994 202 T CA 0.343 62.476 62.100 0.055 0.000 1.015 202 T CB 1.331 70.226 68.868 0.045 0.000 1.028 202 T HN 0.256 nan 8.240 nan 0.000 0.523 203 T N -1.147 113.433 114.554 0.044 0.000 2.803 203 T HA -0.135 4.214 4.350 -0.001 0.000 0.269 203 T C 1.539 176.266 174.700 0.045 0.000 1.052 203 T CA 1.438 63.562 62.100 0.041 0.000 1.136 203 T CB -0.637 68.254 68.868 0.039 0.000 0.864 203 T HN 0.765 nan 8.240 nan 0.000 0.467 204 E N 1.071 121.300 120.200 0.049 0.000 2.072 204 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 204 E C 2.430 179.075 176.600 0.075 0.000 0.985 204 E CA 1.217 57.649 56.400 0.053 0.000 0.801 204 E CB -0.049 29.680 29.700 0.048 0.000 0.750 204 E HN 0.703 nan 8.360 nan 0.000 0.452 205 E N 0.265 120.529 120.200 0.107 0.000 2.152 205 E HA -0.155 4.195 4.350 -0.001 0.000 0.192 205 E C 2.090 178.751 176.600 0.102 0.000 0.983 205 E CA 0.343 56.855 56.400 0.186 0.000 0.818 205 E CB -0.018 29.863 29.700 0.302 0.000 0.758 205 E HN 0.078 nan 8.360 nan 0.000 0.467 206 R N 1.216 121.753 120.500 0.062 0.000 2.096 206 R HA -0.166 4.173 4.340 -0.001 0.000 0.235 206 R C 1.795 178.082 176.300 -0.020 0.000 1.127 206 R CA 1.199 57.303 56.100 0.008 0.000 0.968 206 R CB 0.113 30.421 30.300 0.013 0.000 0.861 206 R HN 0.042 nan 8.270 nan 0.000 0.440 207 E N 0.548 120.751 120.200 0.005 0.000 2.150 207 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 207 E C 2.000 178.589 176.600 -0.019 0.000 0.985 207 E CA 1.086 57.486 56.400 0.001 0.000 0.814 207 E CB -0.066 29.648 29.700 0.023 0.000 0.752 207 E HN 0.503 nan 8.360 nan 0.000 0.466 208 I N 0.282 120.841 120.570 -0.018 0.000 2.286 208 I HA -0.182 3.987 4.170 -0.001 0.000 0.245 208 I C 2.257 178.235 176.117 -0.232 0.000 1.104 208 I CA 0.532 61.806 61.300 -0.043 0.000 1.397 208 I CB -0.060 37.969 38.000 0.048 0.000 1.072 208 I HN -0.095 nan 8.210 nan 0.000 0.417 209 V N 0.827 120.550 119.914 -0.319 0.000 2.667 209 V HA -0.199 3.921 4.120 -0.001 0.000 0.252 209 V C 2.534 178.462 176.094 -0.278 0.000 1.065 209 V CA 1.439 63.473 62.300 -0.443 0.000 1.083 209 V CB -0.809 30.747 31.823 -0.445 0.000 0.692 209 V HN 0.394 nan 8.190 nan 0.000 0.468 210 R N 0.276 120.674 120.500 -0.171 0.000 2.092 210 R HA -0.194 4.145 4.340 -0.001 0.000 0.231 210 R C 2.050 178.275 176.300 -0.125 0.000 1.119 210 R CA 1.935 57.966 56.100 -0.114 0.000 0.970 210 R CB -0.236 30.024 30.300 -0.067 0.000 0.864 210 R HN 0.560 nan 8.270 nan 0.000 0.440 211 D N 0.106 120.428 120.400 -0.130 0.000 2.149 211 D HA -0.085 4.555 4.640 -0.001 0.000 0.201 211 D C 1.855 178.042 176.300 -0.188 0.000 0.972 211 D CA 0.994 54.938 54.000 -0.093 0.000 0.835 211 D CB 0.069 40.876 40.800 0.012 0.000 0.966 211 D HN 0.258 nan 8.370 nan 0.000 0.476 212 I N 0.262 120.577 120.570 -0.424 0.000 2.179 212 I HA -0.227 3.942 4.170 -0.001 0.000 0.242 212 I C 2.498 178.453 176.117 -0.269 0.000 1.088 212 I CA 0.963 61.911 61.300 -0.585 0.000 1.357 212 I CB -0.324 37.198 38.000 -0.797 0.000 1.051 212 I HN 0.052 nan 8.210 nan 0.000 0.409 213 K N 1.316 121.594 120.400 -0.205 0.000 2.063 213 K HA -0.230 4.089 4.320 -0.001 0.000 0.208 213 K C 1.843 178.400 176.600 -0.072 0.000 1.048 213 K CA 1.781 58.022 56.287 -0.077 0.000 0.928 213 K CB -0.022 32.455 32.500 -0.039 0.000 0.713 213 K HN 0.391 nan 8.250 nan 0.000 0.442 214 E N -0.294 119.835 120.200 -0.118 0.000 2.208 214 E HA -0.100 4.250 4.350 -0.001 0.000 0.193 214 E C 1.735 178.283 176.600 -0.088 0.000 0.988 214 E CA 0.655 56.970 56.400 -0.142 0.000 0.828 214 E CB 0.276 29.906 29.700 -0.117 0.000 0.763 214 E HN 0.204 nan 8.360 nan 0.000 0.478 215 K N 0.003 120.376 120.400 -0.046 0.000 2.276 215 K HA 0.135 4.455 4.320 -0.001 0.000 0.198 215 K C 1.722 178.342 176.600 0.034 0.000 1.052 215 K CA 0.498 56.789 56.287 0.006 0.000 0.984 215 K CB 0.528 33.064 32.500 0.060 0.000 0.836 215 K HN 0.134 nan 8.250 nan 0.000 0.490 216 L N 0.001 121.242 121.223 0.030 0.000 2.858 216 L HA 0.231 4.570 4.340 -0.001 0.000 0.251 216 L C 0.398 177.368 176.870 0.168 0.000 1.149 216 L CA -0.359 54.529 54.840 0.080 0.000 0.955 216 L CB 0.717 42.809 42.059 0.053 0.000 1.289 216 L HN -0.091 nan 8.230 nan 0.000 0.542 217 C N 0.572 119.982 119.300 0.183 0.000 2.520 217 C HA 0.513 4.972 4.460 -0.001 0.000 0.376 217 C C -0.076 175.209 174.990 0.491 0.000 1.268 217 C CA -0.341 58.862 59.018 0.308 0.000 2.414 217 C CB 0.215 28.172 27.740 0.361 0.000 2.521 217 C HN 0.444 nan 8.230 nan 0.000 0.618 218 Y N -1.557 118.909 120.300 0.276 0.000 2.677 218 Y HA 0.630 5.179 4.550 -0.001 0.000 0.334 218 Y C -1.418 174.600 175.900 0.197 0.000 1.196 218 Y CA -1.256 56.997 58.100 0.256 0.000 1.059 218 Y CB 0.380 38.941 38.460 0.170 0.000 1.315 218 Y HN 0.273 nan 8.280 nan 0.000 0.455 219 V N 3.090 123.102 119.914 0.163 0.000 2.383 219 V HA 0.715 4.834 4.120 -0.001 0.000 0.275 219 V C 0.544 176.632 176.094 -0.009 0.000 1.036 219 V CA -0.184 62.121 62.300 0.007 0.000 0.889 219 V CB 0.651 32.543 31.823 0.116 0.000 0.985 219 V HN 1.013 nan 8.190 nan 0.000 0.459 220 A N 4.164 126.870 122.820 -0.189 0.000 2.407 220 A HA 0.418 4.737 4.320 -0.001 0.000 0.248 220 A C 0.886 178.381 177.584 -0.148 0.000 1.082 220 A CA -0.239 51.681 52.037 -0.195 0.000 0.785 220 A CB 0.314 19.005 19.000 -0.514 0.000 1.020 220 A HN 0.865 nan 8.150 nan 0.000 0.489 221 L N 0.218 121.377 121.223 -0.107 0.000 2.240 221 L HA 0.146 4.486 4.340 -0.001 0.000 0.211 221 L C 0.231 177.015 176.870 -0.144 0.000 1.106 221 L CA 1.998 56.768 54.840 -0.117 0.000 0.793 221 L CB -0.164 41.853 42.059 -0.070 0.000 0.927 221 L HN 0.789 nan 8.230 nan 0.000 0.446 222 D N -2.191 118.122 120.400 -0.145 0.000 2.479 222 D HA 0.071 4.710 4.640 -0.001 0.000 0.246 222 D C 0.608 176.832 176.300 -0.126 0.000 1.336 222 D CA -0.542 53.392 54.000 -0.111 0.000 0.967 222 D CB 0.394 41.139 40.800 -0.091 0.000 1.275 222 D HN -0.008 nan 8.370 nan 0.000 0.577 223 F N 3.421 123.253 119.950 -0.197 0.000 2.027 223 F HA -0.182 4.344 4.527 -0.001 0.000 0.297 223 F C 2.021 177.753 175.800 -0.114 0.000 1.129 223 F CA 2.528 60.433 58.000 -0.159 0.000 1.195 223 F CB -0.102 38.889 39.000 -0.015 0.000 0.960 223 F HN 0.611 nan 8.300 nan 0.000 0.485 224 E N -0.457 119.734 120.200 -0.014 0.000 2.049 224 E HA -0.381 3.969 4.350 -0.001 0.000 0.198 224 E C 2.258 178.754 176.600 -0.175 0.000 1.007 224 E CA 1.685 58.026 56.400 -0.098 0.000 0.809 224 E CB -0.404 29.322 29.700 0.043 0.000 0.749 224 E HN 0.486 nan 8.360 nan 0.000 0.450 225 Q N 0.882 120.593 119.800 -0.148 0.000 2.096 225 Q HA -0.223 4.117 4.340 -0.001 0.000 0.204 225 Q C 1.831 177.703 176.000 -0.214 0.000 0.982 225 Q CA 2.155 57.872 55.803 -0.143 0.000 0.850 225 Q CB -0.310 28.360 28.738 -0.113 0.000 0.901 225 Q HN 0.240 nan 8.270 nan 0.000 0.422 226 E N -1.103 118.868 120.200 -0.382 0.000 2.153 226 E HA -0.107 4.242 4.350 -0.001 0.000 0.194 226 E C 1.671 178.045 176.600 -0.376 0.000 0.988 226 E CA 1.238 57.288 56.400 -0.583 0.000 0.811 226 E CB -0.071 28.838 29.700 -1.319 0.000 0.746 226 E HN 0.348 nan 8.360 nan 0.000 0.466 227 M N -0.488 118.913 119.600 -0.331 0.000 2.132 227 M HA -0.016 4.464 4.480 -0.001 0.000 0.263 227 M C 2.253 178.528 176.300 -0.040 0.000 1.065 227 M CA 1.465 56.718 55.300 -0.079 0.000 1.122 227 M CB -1.072 31.356 32.600 -0.286 0.000 1.365 227 M HN 0.209 nan 8.290 nan 0.000 0.411 228 A N -0.301 122.472 122.820 -0.078 0.000 1.898 228 A HA -0.124 4.196 4.320 -0.001 0.000 0.216 228 A C 2.305 179.876 177.584 -0.021 0.000 1.181 228 A CA 2.151 54.164 52.037 -0.040 0.000 0.620 228 A CB -1.082 17.892 19.000 -0.044 0.000 0.819 228 A HN 0.460 nan 8.150 nan 0.000 0.442 229 T N 0.143 114.677 114.554 -0.032 0.000 2.788 229 T HA 0.008 4.357 4.350 -0.001 0.000 0.268 229 T C 2.049 176.766 174.700 0.028 0.000 1.044 229 T CA 1.482 63.576 62.100 -0.009 0.000 1.139 229 T CB -0.299 68.555 68.868 -0.023 0.000 0.867 229 T HN 0.566 nan 8.240 nan 0.000 0.454 230 A N 0.606 123.465 122.820 0.066 0.000 2.119 230 A HA 0.499 4.818 4.320 -0.001 0.000 0.216 230 A C 2.319 179.933 177.584 0.050 0.000 1.152 230 A CA 1.100 53.194 52.037 0.095 0.000 0.708 230 A CB -0.435 18.681 19.000 0.194 0.000 0.805 230 A HN 0.463 nan 8.150 nan 0.000 0.460 231 A N -0.174 122.665 122.820 0.031 0.000 2.178 231 A HA 0.209 4.529 4.320 -0.001 0.000 0.211 231 A C 1.853 179.444 177.584 0.011 0.000 1.157 231 A CA 1.374 53.420 52.037 0.015 0.000 0.780 231 A CB -0.228 18.777 19.000 0.009 0.000 0.828 231 A HN 0.879 nan 8.150 nan 0.000 0.476 232 S N -2.337 113.370 115.700 0.011 0.000 2.780 232 S HA 0.473 4.943 4.470 -0.001 0.000 0.248 232 S C 0.202 174.808 174.600 0.010 0.000 1.036 232 S CA 0.363 58.568 58.200 0.008 0.000 1.061 232 S CB -0.048 63.154 63.200 0.003 0.000 1.037 232 S HN 0.356 nan 8.310 nan 0.000 0.584 233 S N 0.630 116.340 115.700 0.016 0.000 2.656 233 S HA 0.622 5.091 4.470 -0.001 0.000 0.273 233 S C -0.055 174.561 174.600 0.026 0.000 1.168 233 S CA 0.115 58.325 58.200 0.018 0.000 0.817 233 S CB 1.368 64.577 63.200 0.016 0.000 1.146 233 S HN 0.470 nan 8.310 nan 0.000 0.475 234 S N 0.404 116.120 115.700 0.026 0.000 2.629 234 S HA 0.124 4.593 4.470 -0.001 0.000 0.236 234 S C 1.547 176.168 174.600 0.035 0.000 1.010 234 S CA 0.620 58.839 58.200 0.032 0.000 0.981 234 S CB -0.024 63.192 63.200 0.027 0.000 0.919 234 S HN 0.928 nan 8.310 nan 0.000 0.514 235 S N 2.204 117.923 115.700 0.030 0.000 2.440 235 S HA 0.015 4.485 4.470 -0.001 0.000 0.238 235 S C 1.487 176.107 174.600 0.033 0.000 1.010 235 S CA 0.806 59.021 58.200 0.024 0.000 0.972 235 S CB -0.782 62.427 63.200 0.014 0.000 0.774 235 S HN 0.612 nan 8.310 nan 0.000 0.501 236 L N 0.554 121.815 121.223 0.065 0.000 2.585 236 L HA 0.307 4.647 4.340 -0.001 0.000 0.226 236 L C 0.709 177.643 176.870 0.107 0.000 1.113 236 L CA -0.029 54.871 54.840 0.100 0.000 0.876 236 L CB -0.287 41.894 42.059 0.203 0.000 1.072 236 L HN 0.286 nan 8.230 nan 0.000 0.468 237 E N 1.555 121.803 120.200 0.080 0.000 2.398 237 E HA 0.157 4.507 4.350 -0.001 0.000 0.263 237 E C -0.333 176.307 176.600 0.066 0.000 1.046 237 E CA 0.262 56.707 56.400 0.075 0.000 0.908 237 E CB 0.681 30.419 29.700 0.063 0.000 0.963 237 E HN -0.057 nan 8.360 nan 0.000 0.431 238 K N 1.186 121.630 120.400 0.075 0.000 2.464 238 K HA 0.395 4.714 4.320 -0.001 0.000 0.253 238 K C -0.945 175.706 176.600 0.086 0.000 0.933 238 K CA -0.704 55.626 56.287 0.072 0.000 0.801 238 K CB 2.286 34.833 32.500 0.077 0.000 1.271 238 K HN 0.325 nan 8.250 nan 0.000 0.430 239 S N 1.124 116.872 115.700 0.080 0.000 2.578 239 S HA 0.496 4.965 4.470 -0.001 0.000 0.283 239 S C -1.105 173.574 174.600 0.131 0.000 1.195 239 S CA -0.553 57.700 58.200 0.089 0.000 1.050 239 S CB 0.645 63.875 63.200 0.051 0.000 1.012 239 S HN 0.489 nan 8.310 nan 0.000 0.511 240 Y N 1.351 121.638 120.300 -0.020 0.000 2.442 240 Y HA 0.415 4.965 4.550 -0.001 0.000 0.344 240 Y C -0.558 175.322 175.900 -0.034 0.000 0.976 240 Y CA -0.739 57.339 58.100 -0.036 0.000 1.040 240 Y CB 1.299 39.720 38.460 -0.064 0.000 1.228 240 Y HN 0.701 nan 8.280 nan 0.000 0.451 241 E N 6.263 126.110 120.200 -0.589 0.000 2.151 241 E HA 0.442 4.792 4.350 -0.001 0.000 0.275 241 E C -1.274 175.080 176.600 -0.410 0.000 0.936 241 E CA -0.560 55.621 56.400 -0.366 0.000 0.777 241 E CB 0.908 30.449 29.700 -0.265 0.000 1.108 241 E HN 0.755 nan 8.360 nan 0.000 0.401 242 L N 3.601 124.742 121.223 -0.135 0.000 2.439 242 L HA 0.220 4.560 4.340 -0.001 0.000 0.261 242 L C 1.993 178.832 176.870 -0.052 0.000 1.153 242 L CA 0.098 54.921 54.840 -0.028 0.000 0.808 242 L CB 0.566 42.660 42.059 0.058 0.000 1.126 242 L HN 0.739 nan 8.230 nan 0.000 0.460 243 K N 1.214 121.605 120.400 -0.016 0.000 2.074 243 K HA -0.209 4.111 4.320 -0.001 0.000 0.209 243 K C 1.293 177.882 176.600 -0.017 0.000 1.048 243 K CA 1.968 58.243 56.287 -0.020 0.000 0.926 243 K CB -1.041 31.460 32.500 0.002 0.000 0.713 243 K HN 0.918 nan 8.250 nan 0.000 0.444 244 D N -1.477 118.920 120.400 -0.005 0.000 2.358 244 D HA 0.132 4.771 4.640 -0.001 0.000 0.241 244 D C 1.195 177.488 176.300 -0.012 0.000 1.094 244 D CA 1.040 55.037 54.000 -0.005 0.000 0.907 244 D CB -0.554 40.247 40.800 0.002 0.000 0.893 244 D HN 0.770 nan 8.370 nan 0.000 0.528 245 G N -0.002 108.784 108.800 -0.024 0.000 2.225 245 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.254 245 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.254 245 G C 0.154 175.039 174.900 -0.024 0.000 0.988 245 G CA 0.262 45.344 45.100 -0.029 0.000 0.625 245 G HN 0.642 nan 8.290 nan 0.000 0.527 246 Q N 0.734 120.527 119.800 -0.012 0.000 2.311 246 Q HA 0.433 4.772 4.340 -0.001 0.000 0.272 246 Q C -0.131 175.865 176.000 -0.006 0.000 1.012 246 Q CA -0.080 55.723 55.803 0.001 0.000 0.891 246 Q CB 0.772 29.517 28.738 0.011 0.000 1.201 246 Q HN 0.245 nan 8.270 nan 0.000 0.391 247 V N 7.146 127.064 119.914 0.006 0.000 2.407 247 V HA 0.361 4.480 4.120 -0.001 0.000 0.278 247 V C 0.169 176.287 176.094 0.040 0.000 1.037 247 V CA -0.431 61.874 62.300 0.009 0.000 0.900 247 V CB 0.951 32.780 31.823 0.010 0.000 0.983 247 V HN 0.700 nan 8.190 nan 0.000 0.459 248 I N 2.093 122.681 120.570 0.029 0.000 2.569 248 I HA 0.753 4.922 4.170 -0.001 0.000 0.296 248 I C -0.177 175.993 176.117 0.088 0.000 1.028 248 I CA -0.379 60.922 61.300 0.003 0.000 1.082 248 I CB 2.380 40.134 38.000 -0.410 0.000 1.264 248 I HN 0.558 nan 8.210 nan 0.000 0.429 249 T N 5.977 120.652 114.554 0.202 0.000 2.867 249 T HA 0.578 4.927 4.350 -0.001 0.000 0.282 249 T C -0.723 174.090 174.700 0.188 0.000 1.000 249 T CA -0.566 61.636 62.100 0.170 0.000 1.042 249 T CB 1.123 70.080 68.868 0.147 0.000 0.973 249 T HN 0.647 nan 8.240 nan 0.000 0.465 250 I N 4.350 124.988 120.570 0.113 0.000 2.418 250 I HA 0.663 4.832 4.170 -0.001 0.000 0.287 250 I C 0.588 176.737 176.117 0.053 0.000 1.008 250 I CA -0.337 61.007 61.300 0.074 0.000 1.104 250 I CB 1.075 39.083 38.000 0.013 0.000 1.264 250 I HN 0.845 nan 8.210 nan 0.000 0.438 251 G N 4.597 113.410 108.800 0.020 0.000 3.223 251 G HA2 -0.011 3.949 3.960 -0.001 0.000 0.198 251 G HA3 -0.011 3.949 3.960 -0.001 0.000 0.198 251 G C 0.660 175.509 174.900 -0.086 0.000 1.980 251 G CA 0.375 45.480 45.100 0.008 0.000 0.828 251 G HN 0.683 nan 8.290 nan 0.000 0.680 252 N N 0.994 119.568 118.700 -0.210 0.000 2.573 252 N HA -0.014 4.726 4.740 -0.001 0.000 0.187 252 N C 1.387 176.378 175.510 -0.864 0.000 1.107 252 N CA 1.278 53.920 53.050 -0.680 0.000 0.918 252 N CB -0.166 37.972 38.487 -0.583 0.000 0.966 252 N HN 0.418 nan 8.380 nan 0.000 0.448 253 E N 0.687 120.627 120.200 -0.433 0.000 2.204 253 E HA -0.028 4.321 4.350 -0.001 0.000 0.195 253 E C 1.786 178.181 176.600 -0.341 0.000 0.990 253 E CA 0.686 56.862 56.400 -0.374 0.000 0.821 253 E CB -0.086 29.479 29.700 -0.225 0.000 0.750 253 E HN 0.439 nan 8.360 nan 0.000 0.477 254 R N -0.235 120.117 120.500 -0.246 0.000 2.103 254 R HA -0.171 4.168 4.340 -0.001 0.000 0.242 254 R C 2.014 178.208 176.300 -0.176 0.000 1.142 254 R CA 1.886 57.951 56.100 -0.058 0.000 0.960 254 R CB -0.427 30.014 30.300 0.235 0.000 0.858 254 R HN 0.395 nan 8.270 nan 0.000 0.439 255 F N -1.291 118.451 119.950 -0.346 0.000 2.678 255 F HA 0.344 4.871 4.527 -0.001 0.000 0.291 255 F C 1.772 177.435 175.800 -0.229 0.000 1.123 255 F CA -0.412 57.278 58.000 -0.517 0.000 1.395 255 F CB -0.235 38.258 39.000 -0.845 0.000 1.121 255 F HN -0.325 nan 8.300 nan 0.000 0.592 256 R N 0.149 120.329 120.500 -0.534 0.000 2.148 256 R HA -0.110 4.229 4.340 -0.001 0.000 0.227 256 R C 2.347 178.560 176.300 -0.145 0.000 1.103 256 R CA 1.306 57.262 56.100 -0.240 0.000 0.983 256 R CB -0.944 29.122 30.300 -0.390 0.000 0.874 256 R HN 0.584 nan 8.270 nan 0.000 0.451 257 C N 1.546 120.734 119.300 -0.186 0.000 2.473 257 C HA 0.034 4.494 4.460 -0.001 0.000 0.279 257 C C -0.495 174.477 174.990 -0.030 0.000 1.250 257 C CA 0.578 59.563 59.018 -0.054 0.000 1.713 257 C CB -0.909 26.768 27.740 -0.105 0.000 2.066 257 C HN 0.291 nan 8.230 nan 0.000 0.474 258 P HA -0.066 nan 4.420 nan 0.000 0.233 258 P C 1.038 178.235 177.300 -0.170 0.000 1.167 258 P CA 1.445 64.271 63.100 -0.457 0.000 0.770 258 P CB -0.285 30.809 31.700 -1.010 0.000 0.837 259 E N 1.357 121.523 120.200 -0.057 0.000 2.265 259 E HA -0.113 4.237 4.350 -0.001 0.000 0.196 259 E C 1.998 178.602 176.600 0.007 0.000 0.996 259 E CA 1.106 57.520 56.400 0.023 0.000 0.832 259 E CB -1.092 28.556 29.700 -0.088 0.000 0.756 259 E HN 0.136 nan 8.360 nan 0.000 0.491 260 A N 0.065 122.839 122.820 -0.077 0.000 2.125 260 A HA -0.104 4.216 4.320 -0.001 0.000 0.219 260 A C 2.083 179.622 177.584 -0.076 0.000 1.156 260 A CA 0.951 52.938 52.037 -0.083 0.000 0.671 260 A CB -0.513 18.337 19.000 -0.249 0.000 0.794 260 A HN 0.358 nan 8.150 nan 0.000 0.459 261 L N -2.314 118.831 121.223 -0.131 0.000 2.109 261 L HA -0.099 4.241 4.340 -0.001 0.000 0.207 261 L C 2.135 178.803 176.870 -0.337 0.000 1.086 261 L CA 1.113 55.789 54.840 -0.272 0.000 0.760 261 L CB -0.337 41.462 42.059 -0.434 0.000 0.910 261 L HN 0.435 nan 8.230 nan 0.000 0.437 262 F N -1.202 118.724 119.950 -0.039 0.000 2.473 262 F HA 0.019 4.545 4.527 -0.001 0.000 0.294 262 F C 1.337 177.158 175.800 0.036 0.000 1.103 262 F CA 0.186 58.161 58.000 -0.041 0.000 1.442 262 F CB 0.162 39.033 39.000 -0.215 0.000 1.097 262 F HN 0.003 nan 8.300 nan 0.000 0.547 263 Q N 0.203 120.105 119.800 0.171 0.000 2.932 263 Q HA 0.319 4.658 4.340 -0.001 0.000 0.248 263 Q C -2.302 173.743 176.000 0.075 0.000 0.982 263 Q CA -2.290 53.585 55.803 0.120 0.000 0.730 263 Q CB 1.133 29.957 28.738 0.145 0.000 1.249 263 Q HN -0.086 nan 8.270 nan 0.000 0.476 264 P HA -0.115 nan 4.420 nan 0.000 0.221 264 P C 0.711 177.962 177.300 -0.083 0.000 1.145 264 P CA 1.108 64.177 63.100 -0.053 0.000 0.795 264 P CB 0.438 32.102 31.700 -0.059 0.000 0.775 265 S N -1.375 114.257 115.700 -0.114 0.000 2.419 265 S HA -0.152 4.318 4.470 -0.001 0.000 0.235 265 S C 1.410 175.888 174.600 -0.203 0.000 1.019 265 S CA 1.067 59.160 58.200 -0.178 0.000 0.982 265 S CB -1.237 61.815 63.200 -0.247 0.000 0.789 265 S HN 0.196 nan 8.310 nan 0.000 0.490 266 F N 1.008 120.841 119.950 -0.195 0.000 2.373 266 F HA 0.019 4.545 4.527 -0.001 0.000 0.300 266 F C 1.393 176.983 175.800 -0.349 0.000 1.080 266 F CA 0.737 58.591 58.000 -0.242 0.000 1.417 266 F CB -0.161 38.649 39.000 -0.317 0.000 1.070 266 F HN 0.161 nan 8.300 nan 0.000 0.546 267 L N -1.148 119.975 121.223 -0.166 0.000 2.857 267 L HA 0.363 4.702 4.340 -0.001 0.000 0.249 267 L C 1.529 178.343 176.870 -0.092 0.000 1.172 267 L CA 0.363 55.092 54.840 -0.184 0.000 0.980 267 L CB -0.078 41.847 42.059 -0.223 0.000 1.299 267 L HN 0.209 nan 8.230 nan 0.000 0.535 268 G N 0.559 109.310 108.800 -0.082 0.000 2.148 268 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.254 268 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.254 268 G C 0.213 175.074 174.900 -0.066 0.000 0.981 268 G CA 0.084 45.146 45.100 -0.063 0.000 0.670 268 G HN 0.286 nan 8.290 nan 0.000 0.528 269 M N 0.132 119.685 119.600 -0.078 0.000 2.233 269 M HA 0.381 4.860 4.480 -0.001 0.000 0.355 269 M C 1.015 177.272 176.300 -0.071 0.000 1.191 269 M CA -0.571 54.686 55.300 -0.071 0.000 1.101 269 M CB 1.135 33.690 32.600 -0.075 0.000 1.592 269 M HN -0.046 nan 8.290 nan 0.000 0.461 270 E N 1.321 121.484 120.200 -0.061 0.000 2.447 270 E HA 0.157 4.506 4.350 -0.001 0.000 0.195 270 E C 0.447 177.016 176.600 -0.053 0.000 1.028 270 E CA 0.025 56.391 56.400 -0.057 0.000 0.876 270 E CB 0.115 29.786 29.700 -0.049 0.000 0.885 270 E HN 0.771 nan 8.360 nan 0.000 0.500 271 A N 1.319 124.106 122.820 -0.056 0.000 2.507 271 A HA 0.089 4.408 4.320 -0.001 0.000 0.235 271 A C 0.915 178.471 177.584 -0.048 0.000 1.070 271 A CA -0.156 51.848 52.037 -0.055 0.000 0.768 271 A CB -0.082 18.879 19.000 -0.065 0.000 1.011 271 A HN 0.384 nan 8.150 nan 0.000 0.502 272 C N 0.912 120.184 119.300 -0.046 0.000 2.520 272 C HA 0.743 5.203 4.460 -0.001 0.000 0.376 272 C C 1.245 176.214 174.990 -0.035 0.000 1.268 272 C CA -0.589 58.405 59.018 -0.041 0.000 2.414 272 C CB -0.425 27.277 27.740 -0.062 0.000 2.521 272 C HN 1.210 nan 8.230 nan 0.000 0.618 273 G N 0.221 109.035 108.800 0.023 0.000 2.744 273 G HA2 0.297 4.256 3.960 -0.001 0.000 0.257 273 G HA3 0.297 4.256 3.960 -0.001 0.000 0.257 273 G C 0.788 175.699 174.900 0.018 0.000 1.244 273 G CA -0.063 45.090 45.100 0.088 0.000 0.916 273 G HN 1.168 nan 8.290 nan 0.000 0.564 274 I N -2.005 118.544 120.570 -0.035 0.000 2.315 274 I HA -0.137 4.033 4.170 -0.001 0.000 0.248 274 I C 2.384 178.534 176.117 0.054 0.000 1.117 274 I CA 1.762 63.017 61.300 -0.075 0.000 1.404 274 I CB -0.700 37.163 38.000 -0.229 0.000 1.071 274 I HN 0.632 nan 8.210 nan 0.000 0.419 275 H N 1.569 120.627 119.070 -0.020 0.000 2.353 275 H HA -0.151 4.405 4.556 -0.001 0.000 0.300 275 H C 1.845 177.251 175.328 0.128 0.000 1.090 275 H CA 2.001 58.125 56.048 0.126 0.000 1.327 275 H CB -0.912 29.010 29.762 0.266 0.000 1.383 275 H HN 0.580 nan 8.280 nan 0.000 0.508 276 E N 0.659 120.480 120.200 -0.632 0.000 2.152 276 E HA -0.084 4.265 4.350 -0.001 0.000 0.192 276 E C 1.736 178.302 176.600 -0.057 0.000 0.983 276 E CA 1.262 57.442 56.400 -0.366 0.000 0.818 276 E CB 0.189 29.593 29.700 -0.492 0.000 0.758 276 E HN 0.485 nan 8.360 nan 0.000 0.467 277 T N -0.207 114.308 114.554 -0.065 0.000 2.867 277 T HA -0.094 4.256 4.350 -0.001 0.000 0.268 277 T C 1.760 176.462 174.700 0.003 0.000 1.057 277 T CA 1.488 63.573 62.100 -0.026 0.000 1.136 277 T CB -0.257 68.586 68.868 -0.042 0.000 0.874 277 T HN 0.201 nan 8.240 nan 0.000 0.466 278 T N 1.048 115.622 114.554 0.033 0.000 2.701 278 T HA -0.095 4.254 4.350 -0.001 0.000 0.263 278 T C 1.625 176.356 174.700 0.051 0.000 1.040 278 T CA 1.191 63.318 62.100 0.046 0.000 1.147 278 T CB -0.524 68.397 68.868 0.089 0.000 0.865 278 T HN 0.475 nan 8.240 nan 0.000 0.426 279 Y N 2.393 122.686 120.300 -0.012 0.000 2.165 279 Y HA -0.177 4.373 4.550 -0.001 0.000 0.286 279 Y C 2.014 177.897 175.900 -0.029 0.000 1.155 279 Y CA 1.428 59.531 58.100 0.005 0.000 1.164 279 Y CB -0.780 37.707 38.460 0.045 0.000 0.978 279 Y HN 0.283 nan 8.280 nan 0.000 0.513 280 N N -0.945 117.715 118.700 -0.068 0.000 2.244 280 N HA -0.166 4.574 4.740 -0.001 0.000 0.183 280 N C 1.845 177.254 175.510 -0.168 0.000 1.016 280 N CA 1.039 53.995 53.050 -0.156 0.000 0.866 280 N CB -0.165 38.301 38.487 -0.035 0.000 0.980 280 N HN 0.232 nan 8.380 nan 0.000 0.430 281 S N 0.721 116.348 115.700 -0.122 0.000 2.387 281 S HA 0.065 4.534 4.470 -0.001 0.000 0.226 281 S C 1.911 176.414 174.600 -0.161 0.000 1.026 281 S CA 0.471 58.607 58.200 -0.106 0.000 0.972 281 S CB 0.019 63.180 63.200 -0.065 0.000 0.814 281 S HN 0.244 nan 8.310 nan 0.000 0.477 282 I N 1.342 121.771 120.570 -0.235 0.000 2.226 282 I HA -0.183 3.986 4.170 -0.001 0.000 0.245 282 I C 2.130 178.066 176.117 -0.302 0.000 1.100 282 I CA 0.967 62.077 61.300 -0.316 0.000 1.374 282 I CB -0.269 37.429 38.000 -0.504 0.000 1.057 282 I HN 0.294 nan 8.210 nan 0.000 0.413 283 M N 0.316 119.696 119.600 -0.368 0.000 2.296 283 M HA -0.145 4.334 4.480 -0.001 0.000 0.265 283 M C 1.856 178.048 176.300 -0.180 0.000 1.064 283 M CA 1.494 56.614 55.300 -0.300 0.000 1.109 283 M CB -1.017 31.334 32.600 -0.414 0.000 1.396 283 M HN 0.163 nan 8.290 nan 0.000 0.430 284 K N -0.685 119.622 120.400 -0.155 0.000 2.525 284 K HA 0.051 4.371 4.320 -0.001 0.000 0.192 284 K C 0.277 176.829 176.600 -0.080 0.000 1.029 284 K CA -0.062 56.169 56.287 -0.093 0.000 1.029 284 K CB 0.005 32.467 32.500 -0.062 0.000 0.814 284 K HN 0.287 nan 8.250 nan 0.000 0.503 285 C N 1.160 120.394 119.300 -0.111 0.000 2.358 285 C HA 0.176 4.635 4.460 -0.001 0.000 0.354 285 C C 0.400 175.322 174.990 -0.112 0.000 1.183 285 C CA -1.427 57.526 59.018 -0.108 0.000 2.150 285 C CB 1.080 28.736 27.740 -0.140 0.000 2.361 285 C HN 0.401 nan 8.230 nan 0.000 0.535 286 D N 1.126 121.455 120.400 -0.118 0.000 2.520 286 D HA -0.073 4.567 4.640 -0.001 0.000 0.243 286 D C 1.100 177.329 176.300 -0.118 0.000 1.160 286 D CA 0.439 54.371 54.000 -0.112 0.000 0.877 286 D CB 0.867 41.589 40.800 -0.131 0.000 1.150 286 D HN 0.432 nan 8.370 nan 0.000 0.494 287 V N 3.857 123.724 119.914 -0.078 0.000 2.636 287 V HA -0.284 3.836 4.120 -0.001 0.000 0.258 287 V C 1.569 177.632 176.094 -0.053 0.000 1.092 287 V CA 2.504 64.772 62.300 -0.052 0.000 1.110 287 V CB -0.364 31.444 31.823 -0.024 0.000 0.685 287 V HN 0.597 nan 8.190 nan 0.000 0.481 288 D N -0.422 119.930 120.400 -0.080 0.000 2.312 288 D HA -0.061 4.579 4.640 -0.001 0.000 0.211 288 D C 1.566 177.797 176.300 -0.115 0.000 0.964 288 D CA 1.426 55.382 54.000 -0.075 0.000 0.877 288 D CB -0.103 40.655 40.800 -0.070 0.000 0.924 288 D HN 0.759 nan 8.370 nan 0.000 0.515 289 I N -3.939 116.510 120.570 -0.203 0.000 4.154 289 I HA 0.303 4.472 4.170 -0.001 0.000 0.334 289 I C 1.417 177.454 176.117 -0.134 0.000 1.371 289 I CA -0.448 60.700 61.300 -0.254 0.000 1.110 289 I CB 0.247 37.838 38.000 -0.682 0.000 1.085 289 I HN -0.263 nan 8.210 nan 0.000 0.398 290 R N 1.569 122.007 120.500 -0.103 0.000 2.127 290 R HA -0.116 4.224 4.340 -0.001 0.000 0.238 290 R C 1.850 178.162 176.300 0.021 0.000 1.134 290 R CA 1.476 57.507 56.100 -0.114 0.000 0.975 290 R CB -0.233 30.032 30.300 -0.058 0.000 0.865 290 R HN 0.264 nan 8.270 nan 0.000 0.447 291 K N 0.639 121.116 120.400 0.128 0.000 2.026 291 K HA -0.118 4.202 4.320 -0.001 0.000 0.208 291 K C 1.579 178.276 176.600 0.162 0.000 1.048 291 K CA 1.611 58.023 56.287 0.210 0.000 0.929 291 K CB -0.195 32.387 32.500 0.136 0.000 0.713 291 K HN 0.080 nan 8.250 nan 0.000 0.439 292 D N 0.282 120.746 120.400 0.107 0.000 2.149 292 D HA -0.156 4.483 4.640 -0.001 0.000 0.198 292 D C 1.809 178.166 176.300 0.094 0.000 0.990 292 D CA 1.012 55.082 54.000 0.117 0.000 0.839 292 D CB -0.075 40.826 40.800 0.168 0.000 0.948 292 D HN 0.169 nan 8.370 nan 0.000 0.460 293 L N -0.576 120.664 121.223 0.029 0.000 2.072 293 L HA -0.155 4.185 4.340 -0.001 0.000 0.205 293 L C 2.405 179.268 176.870 -0.012 0.000 1.079 293 L CA 0.786 55.604 54.840 -0.036 0.000 0.752 293 L CB -0.490 41.471 42.059 -0.164 0.000 0.906 293 L HN -0.000 nan 8.230 nan 0.000 0.436 294 Y N 0.418 120.750 120.300 0.054 0.000 2.224 294 Y HA -0.175 4.374 4.550 -0.001 0.000 0.289 294 Y C 2.559 178.496 175.900 0.062 0.000 1.146 294 Y CA 1.069 59.208 58.100 0.064 0.000 1.182 294 Y CB -0.569 37.930 38.460 0.065 0.000 0.983 294 Y HN 0.108 nan 8.280 nan 0.000 0.524 295 A N -0.890 122.062 122.820 0.219 0.000 2.238 295 A HA 0.047 4.367 4.320 -0.001 0.000 0.208 295 A C 0.661 178.311 177.584 0.110 0.000 1.177 295 A CA 0.459 52.582 52.037 0.143 0.000 0.804 295 A CB -0.290 18.780 19.000 0.118 0.000 0.823 295 A HN 0.362 nan 8.150 nan 0.000 0.482 296 N N 0.434 119.197 118.700 0.105 0.000 2.664 296 N HA 0.088 4.828 4.740 -0.001 0.000 0.287 296 N C -1.241 174.309 175.510 0.067 0.000 1.869 296 N CA 0.027 53.125 53.050 0.080 0.000 0.832 296 N CB 1.076 39.607 38.487 0.074 0.000 1.293 296 N HN 0.014 nan 8.380 nan 0.000 0.498 297 T N 0.902 115.503 114.554 0.080 0.000 2.747 297 T HA 0.270 4.619 4.350 -0.001 0.000 0.301 297 T C 0.495 175.235 174.700 0.065 0.000 0.952 297 T CA -0.176 61.967 62.100 0.071 0.000 0.983 297 T CB 1.209 70.137 68.868 0.101 0.000 0.930 297 T HN -0.115 nan 8.240 nan 0.000 0.494 298 V N 5.994 125.937 119.914 0.048 0.000 2.370 298 V HA 0.358 4.478 4.120 -0.001 0.000 0.279 298 V C 0.368 176.486 176.094 0.040 0.000 1.029 298 V CA -0.892 61.434 62.300 0.043 0.000 0.870 298 V CB 0.990 32.831 31.823 0.031 0.000 0.984 298 V HN 0.746 nan 8.190 nan 0.000 0.451 299 L N 4.045 125.297 121.223 0.047 0.000 2.371 299 L HA 0.585 4.925 4.340 -0.001 0.000 0.272 299 L C 0.436 177.325 176.870 0.031 0.000 1.124 299 L CA 0.478 55.345 54.840 0.045 0.000 0.816 299 L CB 1.414 43.509 42.059 0.060 0.000 1.129 299 L HN 0.751 nan 8.230 nan 0.000 0.448 300 S N 1.164 116.878 115.700 0.024 0.000 2.556 300 S HA 0.855 5.324 4.470 -0.001 0.000 0.271 300 S C -0.546 174.056 174.600 0.004 0.000 1.135 300 S CA 0.206 58.413 58.200 0.012 0.000 0.858 300 S CB 1.855 65.060 63.200 0.009 0.000 1.114 300 S HN 1.162 nan 8.310 nan 0.000 0.468 301 G N 1.254 110.045 108.800 -0.016 0.000 2.663 301 G HA2 0.149 4.108 3.960 -0.001 0.000 0.686 301 G HA3 0.149 4.108 3.960 -0.001 0.000 0.686 301 G C 0.727 175.585 174.900 -0.070 0.000 1.246 301 G CA -0.030 45.049 45.100 -0.035 0.000 0.795 301 G HN 1.582 nan 8.290 nan 0.000 0.627 302 G N -0.916 107.820 108.800 -0.106 0.000 2.432 302 G HA2 0.058 4.018 3.960 -0.001 0.000 0.219 302 G HA3 0.058 4.018 3.960 -0.001 0.000 0.219 302 G C 1.709 176.540 174.900 -0.115 0.000 1.135 302 G CA 2.221 47.234 45.100 -0.145 0.000 0.767 302 G HN 1.267 nan 8.290 nan 0.000 0.550 303 T N 0.747 115.278 114.554 -0.038 0.000 3.072 303 T HA -0.035 4.315 4.350 -0.001 0.000 0.266 303 T C 2.394 177.182 174.700 0.147 0.000 1.127 303 T CA 1.559 63.694 62.100 0.058 0.000 1.107 303 T CB -0.211 68.716 68.868 0.098 0.000 0.910 303 T HN 0.541 nan 8.240 nan 0.000 0.513 304 T N -0.845 113.750 114.554 0.067 0.000 3.188 304 T HA 0.249 4.598 4.350 -0.001 0.000 0.250 304 T C 1.579 176.330 174.700 0.085 0.000 1.077 304 T CA -0.162 62.002 62.100 0.107 0.000 0.967 304 T CB -0.215 68.690 68.868 0.062 0.000 1.006 304 T HN 0.115 nan 8.240 nan 0.000 0.552 305 M N 0.468 120.058 119.600 -0.017 0.000 2.558 305 M HA 0.223 4.703 4.480 -0.001 0.000 0.255 305 M C -0.287 175.977 176.300 -0.059 0.000 1.113 305 M CA 0.105 55.357 55.300 -0.079 0.000 1.097 305 M CB -0.655 31.838 32.600 -0.178 0.000 1.426 305 M HN 0.326 nan 8.290 nan 0.000 0.488 306 Y N 1.693 122.024 120.300 0.053 0.000 2.810 306 Y HA -0.001 4.549 4.550 -0.001 0.000 0.332 306 Y C -1.778 174.188 175.900 0.111 0.000 1.243 306 Y CA -1.479 56.675 58.100 0.089 0.000 1.537 306 Y CB -0.819 37.706 38.460 0.108 0.000 1.265 306 Y HN 0.085 nan 8.280 nan 0.000 0.572 307 P HA 0.086 nan 4.420 nan 0.000 0.268 307 P C 0.763 178.212 177.300 0.247 0.000 1.205 307 P CA 1.375 64.592 63.100 0.196 0.000 0.771 307 P CB 0.757 32.550 31.700 0.156 0.000 0.858 308 G N 2.579 111.484 108.800 0.175 0.000 2.205 308 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.261 308 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.261 308 G C 0.960 175.952 174.900 0.153 0.000 0.980 308 G CA 0.263 45.459 45.100 0.160 0.000 0.632 308 G HN 0.561 nan 8.290 nan 0.000 0.533 309 I N 0.863 121.554 120.570 0.202 0.000 2.286 309 I HA 0.051 4.220 4.170 -0.001 0.000 0.248 309 I C 2.912 179.149 176.117 0.200 0.000 1.115 309 I CA 2.153 63.598 61.300 0.241 0.000 1.392 309 I CB -0.255 37.912 38.000 0.278 0.000 1.065 309 I HN 0.384 nan 8.210 nan 0.000 0.418 310 A N 0.469 123.378 122.820 0.147 0.000 1.858 310 A HA -0.261 4.059 4.320 -0.001 0.000 0.216 310 A C 1.908 179.550 177.584 0.096 0.000 1.190 310 A CA 2.174 54.283 52.037 0.119 0.000 0.617 310 A CB -0.835 18.221 19.000 0.093 0.000 0.827 310 A HN 0.448 nan 8.150 nan 0.000 0.443 311 D N -1.014 119.428 120.400 0.070 0.000 2.218 311 D HA -0.129 4.511 4.640 -0.001 0.000 0.204 311 D C 2.050 178.356 176.300 0.011 0.000 0.976 311 D CA 1.354 55.377 54.000 0.038 0.000 0.853 311 D CB -0.227 40.589 40.800 0.026 0.000 0.939 311 D HN 0.378 nan 8.370 nan 0.000 0.481 312 R N 0.129 120.628 120.500 -0.002 0.000 2.073 312 R HA 0.046 4.385 4.340 -0.001 0.000 0.229 312 R C 2.021 178.293 176.300 -0.047 0.000 1.120 312 R CA 0.843 56.868 56.100 -0.125 0.000 0.967 312 R CB -0.413 29.716 30.300 -0.285 0.000 0.862 312 R HN 0.011 nan 8.270 nan 0.000 0.436 313 M N 0.481 120.165 119.600 0.140 0.000 2.117 313 M HA -0.151 4.329 4.480 -0.001 0.000 0.262 313 M C 2.103 178.493 176.300 0.150 0.000 1.065 313 M CA 1.761 57.204 55.300 0.238 0.000 1.114 313 M CB -0.864 31.881 32.600 0.243 0.000 1.361 313 M HN 0.229 nan 8.290 nan 0.000 0.408 314 Q N 0.954 120.814 119.800 0.099 0.000 2.030 314 Q HA -0.201 4.138 4.340 -0.001 0.000 0.204 314 Q C 1.982 178.011 176.000 0.047 0.000 0.986 314 Q CA 2.292 58.140 55.803 0.075 0.000 0.843 314 Q CB -0.363 28.407 28.738 0.054 0.000 0.904 314 Q HN 0.465 nan 8.270 nan 0.000 0.420 315 K N -0.583 119.824 120.400 0.012 0.000 2.026 315 K HA -0.187 4.133 4.320 -0.001 0.000 0.208 315 K C 1.810 178.406 176.600 -0.008 0.000 1.048 315 K CA 1.547 57.824 56.287 -0.016 0.000 0.929 315 K CB -0.061 32.406 32.500 -0.056 0.000 0.713 315 K HN 0.213 nan 8.250 nan 0.000 0.439 316 E N 0.896 121.097 120.200 0.001 0.000 2.072 316 E HA -0.146 4.203 4.350 -0.001 0.000 0.191 316 E C 2.145 178.829 176.600 0.140 0.000 0.985 316 E CA 0.740 57.175 56.400 0.060 0.000 0.801 316 E CB -0.121 29.599 29.700 0.032 0.000 0.750 316 E HN 0.352 nan 8.360 nan 0.000 0.452 317 I N 1.413 122.079 120.570 0.161 0.000 2.226 317 I HA -0.195 3.975 4.170 -0.001 0.000 0.245 317 I C 2.253 178.410 176.117 0.066 0.000 1.100 317 I CA 1.231 62.630 61.300 0.165 0.000 1.374 317 I CB -1.549 36.585 38.000 0.223 0.000 1.057 317 I HN 0.069 nan 8.210 nan 0.000 0.413 318 T N 1.470 116.044 114.554 0.034 0.000 2.699 318 T HA -0.175 4.175 4.350 -0.001 0.000 0.268 318 T C 1.978 176.651 174.700 -0.046 0.000 1.036 318 T CA 1.712 63.799 62.100 -0.022 0.000 1.147 318 T CB -0.300 68.560 68.868 -0.015 0.000 0.862 318 T HN 0.478 nan 8.240 nan 0.000 0.446 319 A N 0.610 123.412 122.820 -0.030 0.000 2.015 319 A HA 0.091 4.410 4.320 -0.001 0.000 0.219 319 A C 2.213 179.742 177.584 -0.091 0.000 1.163 319 A CA 1.019 53.029 52.037 -0.046 0.000 0.646 319 A CB -0.567 18.419 19.000 -0.024 0.000 0.806 319 A HN 0.503 nan 8.150 nan 0.000 0.448 320 L N -1.254 119.886 121.223 -0.138 0.000 2.249 320 L HA 0.170 4.509 4.340 -0.001 0.000 0.207 320 L C 1.590 178.267 176.870 -0.322 0.000 1.090 320 L CA 0.274 54.907 54.840 -0.344 0.000 0.802 320 L CB -0.399 41.305 42.059 -0.593 0.000 0.947 320 L HN 0.378 nan 8.230 nan 0.000 0.453 321 A N -0.011 122.719 122.820 -0.150 0.000 2.271 321 A HA 0.498 4.817 4.320 -0.001 0.000 0.288 321 A C -2.244 175.274 177.584 -0.109 0.000 1.094 321 A CA -1.224 50.756 52.037 -0.095 0.000 0.828 321 A CB -0.346 18.412 19.000 -0.404 0.000 1.091 321 A HN -0.068 nan 8.150 nan 0.000 0.493 322 P HA 0.034 nan 4.420 nan 0.000 0.266 322 P C 0.998 178.246 177.300 -0.087 0.000 1.195 322 P CA 0.637 63.702 63.100 -0.059 0.000 0.768 322 P CB 0.725 32.407 31.700 -0.031 0.000 0.838 323 S N 1.066 116.733 115.700 -0.056 0.000 2.420 323 S HA -0.196 4.274 4.470 -0.001 0.000 0.237 323 S C 1.412 175.982 174.600 -0.050 0.000 1.023 323 S CA 1.913 60.083 58.200 -0.051 0.000 0.991 323 S CB -1.570 61.611 63.200 -0.032 0.000 0.792 323 S HN 0.597 nan 8.310 nan 0.000 0.488 324 T N -1.712 112.814 114.554 -0.046 0.000 3.148 324 T HA 0.374 4.724 4.350 -0.001 0.000 0.253 324 T C 0.276 174.945 174.700 -0.051 0.000 1.134 324 T CA -0.240 61.839 62.100 -0.036 0.000 1.051 324 T CB -0.419 68.437 68.868 -0.019 0.000 0.959 324 T HN 0.304 nan 8.240 nan 0.000 0.525 325 M N 2.410 121.950 119.600 -0.100 0.000 2.180 325 M HA 0.493 4.973 4.480 -0.001 0.000 0.358 325 M C -0.287 175.944 176.300 -0.114 0.000 1.233 325 M CA -0.991 54.218 55.300 -0.152 0.000 1.114 325 M CB 1.110 33.485 32.600 -0.376 0.000 1.594 325 M HN -0.155 nan 8.290 nan 0.000 0.467 326 K N 5.179 125.549 120.400 -0.050 0.000 2.285 326 K HA 0.415 4.735 4.320 -0.001 0.000 0.286 326 K C -1.384 175.231 176.600 0.025 0.000 1.072 326 K CA -0.051 56.235 56.287 -0.003 0.000 0.913 326 K CB 0.056 32.574 32.500 0.030 0.000 1.067 326 K HN 0.592 nan 8.250 nan 0.000 0.479 327 I N 3.741 124.324 120.570 0.022 0.000 2.460 327 I HA 0.429 4.599 4.170 -0.001 0.000 0.298 327 I C -0.314 175.854 176.117 0.085 0.000 0.989 327 I CA -0.639 60.707 61.300 0.076 0.000 1.173 327 I CB 1.433 39.465 38.000 0.054 0.000 1.338 327 I HN 0.608 nan 8.210 nan 0.000 0.456 328 K N 6.040 126.507 120.400 0.113 0.000 2.619 328 K HA 0.451 4.770 4.320 -0.001 0.000 0.251 328 K C -1.764 174.895 176.600 0.099 0.000 0.987 328 K CA -0.520 55.822 56.287 0.091 0.000 0.844 328 K CB 1.736 34.284 32.500 0.080 0.000 1.237 328 K HN 0.373 nan 8.250 nan 0.000 0.447 329 I N 5.737 126.361 120.570 0.090 0.000 2.321 329 I HA 0.289 4.458 4.170 -0.001 0.000 0.291 329 I C -0.094 176.068 176.117 0.076 0.000 0.998 329 I CA -0.805 60.549 61.300 0.091 0.000 1.227 329 I CB 0.925 38.985 38.000 0.100 0.000 1.368 329 I HN 0.544 nan 8.210 nan 0.000 0.466 330 I N 5.723 126.335 120.570 0.070 0.000 2.315 330 I HA 0.375 4.544 4.170 -0.001 0.000 0.291 330 I C 0.558 176.710 176.117 0.058 0.000 1.006 330 I CA 0.103 61.439 61.300 0.060 0.000 1.265 330 I CB 1.546 39.579 38.000 0.055 0.000 1.387 330 I HN 0.661 nan 8.210 nan 0.000 0.475 331 A N 8.079 130.933 122.820 0.056 0.000 2.938 331 A HA 0.668 4.988 4.320 -0.001 0.000 0.344 331 A C -2.419 175.193 177.584 0.046 0.000 1.142 331 A CA -1.416 50.654 52.037 0.054 0.000 0.841 331 A CB -0.532 18.506 19.000 0.063 0.000 1.083 331 A HN 0.422 nan 8.150 nan 0.000 0.479 332 P HA 0.048 nan 4.420 nan 0.000 0.263 332 P C -1.925 175.398 177.300 0.038 0.000 1.175 332 P CA -0.503 62.623 63.100 0.042 0.000 0.761 332 P CB 0.565 32.292 31.700 0.046 0.000 0.794 333 P HA -0.158 nan 4.420 nan 0.000 0.216 333 P C 0.783 178.103 177.300 0.033 0.000 1.153 333 P CA 1.407 64.528 63.100 0.034 0.000 0.848 333 P CB -0.055 31.666 31.700 0.036 0.000 0.787 334 E N 0.588 120.819 120.200 0.053 0.000 2.349 334 E HA -0.017 4.333 4.350 -0.001 0.000 0.201 334 E C 0.949 177.585 176.600 0.060 0.000 1.087 334 E CA -0.135 56.310 56.400 0.075 0.000 1.128 334 E CB -0.812 28.962 29.700 0.123 0.000 1.188 334 E HN 0.375 nan 8.360 nan 0.000 0.445 335 R N 0.788 121.299 120.500 0.017 0.000 2.357 335 R HA 0.010 4.350 4.340 -0.001 0.000 0.202 335 R C 1.758 178.019 176.300 -0.065 0.000 1.047 335 R CA 0.628 56.729 56.100 0.003 0.000 1.034 335 R CB -0.300 30.004 30.300 0.006 0.000 0.875 335 R HN 0.005 nan 8.270 nan 0.000 0.473 336 K N 0.138 120.433 120.400 -0.175 0.000 2.432 336 K HA -0.086 4.234 4.320 -0.001 0.000 0.196 336 K C -0.058 176.208 176.600 -0.557 0.000 1.038 336 K CA 0.758 56.797 56.287 -0.413 0.000 0.986 336 K CB 0.285 32.409 32.500 -0.626 0.000 0.782 336 K HN 0.300 nan 8.250 nan 0.000 0.485 337 Y N -0.868 119.457 120.300 0.042 0.000 2.717 337 Y HA 0.091 4.641 4.550 -0.001 0.000 0.250 337 Y C 1.687 177.672 175.900 0.142 0.000 1.149 337 Y CA -0.233 57.918 58.100 0.085 0.000 1.211 337 Y CB 0.394 38.886 38.460 0.054 0.000 1.289 337 Y HN 0.067 nan 8.280 nan 0.000 0.552 338 S N -1.169 114.646 115.700 0.191 0.000 2.387 338 S HA -0.187 4.283 4.470 -0.001 0.000 0.230 338 S C 1.884 176.562 174.600 0.131 0.000 1.035 338 S CA 1.628 59.916 58.200 0.147 0.000 1.014 338 S CB -1.001 62.245 63.200 0.077 0.000 0.836 338 S HN 0.167 nan 8.310 nan 0.000 0.466 339 V N 0.525 120.513 119.914 0.124 0.000 2.233 339 V HA -0.179 3.941 4.120 -0.001 0.000 0.247 339 V C 2.193 178.349 176.094 0.104 0.000 1.050 339 V CA 2.121 64.469 62.300 0.080 0.000 1.010 339 V CB -1.175 30.695 31.823 0.079 0.000 0.637 339 V HN 0.757 nan 8.190 nan 0.000 0.444 340 W N 0.440 121.770 121.300 0.051 0.000 2.335 340 W HA -0.205 4.455 4.660 -0.001 0.000 0.311 340 W C 2.257 178.790 176.519 0.022 0.000 1.213 340 W CA 1.994 59.360 57.345 0.035 0.000 1.274 340 W CB -0.235 29.253 29.460 0.046 0.000 1.148 340 W HN 0.184 nan 8.180 nan 0.000 0.498 341 I N 0.545 121.330 120.570 0.359 0.000 2.163 341 I HA -0.259 3.910 4.170 -0.001 0.000 0.243 341 I C 2.659 178.739 176.117 -0.063 0.000 1.085 341 I CA 1.675 63.096 61.300 0.202 0.000 1.347 341 I CB -1.324 36.836 38.000 0.268 0.000 1.044 341 I HN 0.196 nan 8.210 nan 0.000 0.408 342 G N 0.323 109.104 108.800 -0.033 0.000 2.450 342 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.220 342 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.220 342 G C 1.679 176.476 174.900 -0.172 0.000 1.130 342 G CA 0.865 45.933 45.100 -0.054 0.000 0.760 342 G HN 0.522 nan 8.290 nan 0.000 0.557 343 G N 0.235 108.858 108.800 -0.295 0.000 2.403 343 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.216 343 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.216 343 G C 2.051 176.648 174.900 -0.506 0.000 1.154 343 G CA 1.443 46.295 45.100 -0.414 0.000 0.784 343 G HN 0.495 nan 8.290 nan 0.000 0.538 344 S N 0.123 115.425 115.700 -0.662 0.000 2.368 344 S HA -0.049 4.420 4.470 -0.001 0.000 0.225 344 S C 2.395 176.830 174.600 -0.275 0.000 1.030 344 S CA 1.048 58.911 58.200 -0.561 0.000 0.999 344 S CB -0.260 62.560 63.200 -0.635 0.000 0.844 344 S HN 0.363 nan 8.310 nan 0.000 0.459 345 I N 0.813 121.251 120.570 -0.221 0.000 2.163 345 I HA -0.124 4.046 4.170 -0.001 0.000 0.240 345 I C 2.368 178.354 176.117 -0.218 0.000 1.081 345 I CA 0.950 62.157 61.300 -0.155 0.000 1.353 345 I CB -0.369 37.570 38.000 -0.102 0.000 1.054 345 I HN 0.330 nan 8.210 nan 0.000 0.407 346 L N 1.355 122.393 121.223 -0.308 0.000 2.017 346 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 346 L C 2.552 178.998 176.870 -0.706 0.000 1.073 346 L CA 2.173 56.707 54.840 -0.510 0.000 0.745 346 L CB -0.819 40.877 42.059 -0.605 0.000 0.894 346 L HN 0.197 nan 8.230 nan 0.000 0.432 347 A N -1.075 121.380 122.820 -0.608 0.000 2.024 347 A HA -0.192 4.127 4.320 -0.001 0.000 0.220 347 A C 2.208 179.841 177.584 0.081 0.000 1.164 347 A CA 1.885 53.734 52.037 -0.312 0.000 0.643 347 A CB -0.926 18.073 19.000 -0.002 0.000 0.806 347 A HN 0.672 nan 8.150 nan 0.000 0.451 348 S N -1.107 114.587 115.700 -0.010 0.000 2.556 348 S HA 0.382 4.852 4.470 -0.001 0.000 0.216 348 S C 0.328 174.953 174.600 0.042 0.000 0.970 348 S CA -0.450 57.789 58.200 0.065 0.000 0.912 348 S CB -0.381 62.838 63.200 0.031 0.000 0.790 348 S HN 0.357 nan 8.310 nan 0.000 0.504 349 L N 2.406 123.629 121.223 0.002 0.000 2.410 349 L HA 0.207 4.546 4.340 -0.001 0.000 0.273 349 L C 1.802 178.706 176.870 0.056 0.000 1.144 349 L CA -0.318 54.519 54.840 -0.005 0.000 0.863 349 L CB 1.025 43.041 42.059 -0.071 0.000 1.140 349 L HN 0.274 nan 8.230 nan 0.000 0.463 350 S N 1.616 117.330 115.700 0.023 0.000 2.365 350 S HA -0.209 4.260 4.470 -0.001 0.000 0.225 350 S C 1.871 176.474 174.600 0.006 0.000 1.039 350 S CA 2.273 60.488 58.200 0.025 0.000 1.033 350 S CB -0.096 63.108 63.200 0.007 0.000 0.887 350 S HN 0.912 nan 8.310 nan 0.000 0.447 351 T N -1.675 112.870 114.554 -0.013 0.000 3.051 351 T HA -0.008 4.341 4.350 -0.001 0.000 0.269 351 T C 1.416 176.079 174.700 -0.062 0.000 1.127 351 T CA 0.939 63.017 62.100 -0.036 0.000 1.107 351 T CB -0.573 68.268 68.868 -0.044 0.000 0.898 351 T HN 0.492 nan 8.240 nan 0.000 0.517 352 F N 1.670 121.505 119.950 -0.192 0.000 2.473 352 F HA 0.134 4.660 4.527 -0.001 0.000 0.294 352 F C 2.331 177.919 175.800 -0.354 0.000 1.103 352 F CA 0.125 57.929 58.000 -0.326 0.000 1.442 352 F CB -0.101 38.648 39.000 -0.419 0.000 1.097 352 F HN -0.059 nan 8.300 nan 0.000 0.547 353 Q N 1.115 120.762 119.800 -0.256 0.000 2.173 353 Q HA -0.296 4.043 4.340 -0.001 0.000 0.208 353 Q C 2.045 177.951 176.000 -0.158 0.000 0.989 353 Q CA 2.178 57.929 55.803 -0.086 0.000 0.872 353 Q CB -1.120 27.683 28.738 0.109 0.000 0.909 353 Q HN 0.728 nan 8.270 nan 0.000 0.420 354 Q N -1.239 118.435 119.800 -0.211 0.000 2.488 354 Q HA -0.015 4.324 4.340 -0.001 0.000 0.211 354 Q C 1.361 177.227 176.000 -0.223 0.000 0.967 354 Q CA 0.607 56.325 55.803 -0.143 0.000 0.926 354 Q CB 0.024 28.706 28.738 -0.093 0.000 0.992 354 Q HN 0.236 nan 8.270 nan 0.000 0.506 355 M N -0.518 118.744 119.600 -0.564 0.000 2.466 355 M HA 0.102 4.582 4.480 -0.001 0.000 0.265 355 M C 0.079 176.182 176.300 -0.329 0.000 1.122 355 M CA 0.093 55.050 55.300 -0.570 0.000 1.157 355 M CB -0.747 31.180 32.600 -1.122 0.000 1.352 355 M HN 0.186 nan 8.290 nan 0.000 0.464 356 W N 1.842 122.868 121.300 -0.458 0.000 2.470 356 W HA -0.052 4.608 4.660 -0.000 0.000 0.341 356 W C 0.240 176.822 176.519 0.104 0.000 1.199 356 W CA -0.168 57.134 57.345 -0.072 0.000 1.339 356 W CB 0.043 29.467 29.460 -0.060 0.000 1.178 356 W HN 0.040 nan 8.180 nan 0.000 0.578 357 I N 4.171 125.059 120.570 0.530 0.000 2.291 357 I HA 0.064 4.233 4.170 -0.001 0.000 0.290 357 I C 0.629 177.010 176.117 0.440 0.000 1.050 357 I CA -0.537 61.010 61.300 0.412 0.000 1.245 357 I CB 0.182 38.444 38.000 0.438 0.000 1.405 357 I HN 0.340 nan 8.210 nan 0.000 0.478 358 S N 5.537 121.393 115.700 0.260 0.000 2.593 358 S HA 0.113 4.582 4.470 -0.001 0.000 0.269 358 S C 1.184 175.818 174.600 0.057 0.000 1.334 358 S CA -0.620 57.690 58.200 0.183 0.000 1.015 358 S CB 1.373 64.626 63.200 0.088 0.000 0.912 358 S HN 0.808 nan 8.310 nan 0.000 0.541 359 K N 0.811 121.225 120.400 0.024 0.000 2.209 359 K HA -0.236 4.083 4.320 -0.001 0.000 0.204 359 K C 2.089 178.569 176.600 -0.200 0.000 1.048 359 K CA 1.591 57.693 56.287 -0.307 0.000 0.940 359 K CB -0.329 32.165 32.500 -0.010 0.000 0.729 359 K HN 0.830 nan 8.250 nan 0.000 0.451 360 Q N 1.100 120.854 119.800 -0.077 0.000 2.046 360 Q HA -0.172 4.168 4.340 -0.001 0.000 0.200 360 Q C 1.475 177.434 176.000 -0.068 0.000 0.975 360 Q CA 1.878 57.646 55.803 -0.058 0.000 0.836 360 Q CB -0.005 28.718 28.738 -0.025 0.000 0.896 360 Q HN 0.471 nan 8.270 nan 0.000 0.428 361 E N -0.716 119.459 120.200 -0.041 0.000 2.333 361 E HA -0.201 4.149 4.350 -0.001 0.000 0.198 361 E C 1.444 178.012 176.600 -0.054 0.000 1.007 361 E CA 0.827 57.214 56.400 -0.022 0.000 0.845 361 E CB -0.063 29.660 29.700 0.039 0.000 0.766 361 E HN 0.479 nan 8.360 nan 0.000 0.507 362 Y N 1.644 121.758 120.300 -0.309 0.000 2.301 362 Y HA -0.082 4.467 4.550 -0.001 0.000 0.295 362 Y C 1.614 177.352 175.900 -0.270 0.000 1.119 362 Y CA 1.161 59.021 58.100 -0.400 0.000 1.162 362 Y CB 0.194 38.057 38.460 -0.995 0.000 1.046 362 Y HN -0.115 nan 8.280 nan 0.000 0.538 363 D N 0.346 120.590 120.400 -0.261 0.000 2.144 363 D HA -0.174 4.466 4.640 -0.001 0.000 0.199 363 D C 1.911 178.076 176.300 -0.224 0.000 0.984 363 D CA 1.566 55.419 54.000 -0.245 0.000 0.834 363 D CB -0.122 40.609 40.800 -0.116 0.000 0.955 363 D HN 0.586 nan 8.370 nan 0.000 0.465 364 E N -0.021 120.077 120.200 -0.170 0.000 2.014 364 E HA -0.072 4.278 4.350 -0.001 0.000 0.190 364 E C 1.927 178.442 176.600 -0.142 0.000 0.980 364 E CA 0.753 57.077 56.400 -0.126 0.000 0.807 364 E CB 0.044 29.696 29.700 -0.080 0.000 0.770 364 E HN -0.024 nan 8.360 nan 0.000 0.451 365 S N -0.723 114.894 115.700 -0.138 0.000 2.436 365 S HA 0.136 4.606 4.470 -0.001 0.000 0.228 365 S C 0.657 175.151 174.600 -0.177 0.000 1.014 365 S CA 0.960 59.090 58.200 -0.117 0.000 0.950 365 S CB -0.346 62.818 63.200 -0.060 0.000 0.784 365 S HN 0.613 nan 8.310 nan 0.000 0.504 366 G N 0.342 108.936 108.800 -0.344 0.000 2.728 366 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.294 366 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.294 366 G C -2.125 172.577 174.900 -0.329 0.000 1.342 366 G CA -0.385 44.419 45.100 -0.493 0.000 0.866 366 G HN 0.187 nan 8.290 nan 0.000 0.534 367 P HA -0.110 nan 4.420 nan 0.000 0.216 367 P C 2.200 179.510 177.300 0.018 0.000 1.150 367 P CA 2.632 65.824 63.100 0.153 0.000 0.843 367 P CB -0.151 31.619 31.700 0.117 0.000 0.787 368 S N -1.139 114.546 115.700 -0.025 0.000 2.528 368 S HA -0.160 4.310 4.470 -0.001 0.000 0.244 368 S C 1.775 176.365 174.600 -0.016 0.000 0.982 368 S CA 0.615 58.810 58.200 -0.008 0.000 0.953 368 S CB -1.470 61.758 63.200 0.046 0.000 0.754 368 S HN 0.033 nan 8.310 nan 0.000 0.529 369 I N 1.375 121.943 120.570 -0.004 0.000 2.614 369 I HA -0.015 4.155 4.170 -0.001 0.000 0.258 369 I C 2.169 178.294 176.117 0.014 0.000 1.189 369 I CA 0.430 61.747 61.300 0.028 0.000 1.462 369 I CB -0.397 37.642 38.000 0.065 0.000 1.092 369 I HN 0.264 nan 8.210 nan 0.000 0.442 370 V N 0.723 120.590 119.914 -0.079 0.000 2.407 370 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 370 V C 2.372 178.343 176.094 -0.205 0.000 1.055 370 V CA 2.031 64.225 62.300 -0.176 0.000 1.049 370 V CB -0.850 30.788 31.823 -0.307 0.000 0.662 370 V HN 0.524 nan 8.190 nan 0.000 0.455 371 H N -0.553 118.489 119.070 -0.047 0.000 2.546 371 H HA 0.050 4.606 4.556 -0.001 0.000 0.277 371 H C 2.354 177.692 175.328 0.017 0.000 1.004 371 H CA 1.068 57.084 56.048 -0.054 0.000 1.231 371 H CB 0.052 29.783 29.762 -0.051 0.000 1.382 371 H HN 0.418 nan 8.280 nan 0.000 0.580 372 R N 0.830 121.404 120.500 0.123 0.000 2.074 372 R HA 0.018 4.358 4.340 -0.001 0.000 0.218 372 R C 1.670 178.051 176.300 0.135 0.000 1.137 372 R CA 0.523 56.693 56.100 0.117 0.000 0.998 372 R CB 0.419 30.772 30.300 0.088 0.000 0.895 372 R HN 0.192 nan 8.270 nan 0.000 0.442 373 K N -0.919 119.562 120.400 0.135 0.000 2.262 373 K HA 0.068 4.387 4.320 -0.001 0.000 0.200 373 K C 1.952 178.718 176.600 0.276 0.000 1.049 373 K CA 0.508 56.918 56.287 0.204 0.000 0.979 373 K CB 0.355 32.989 32.500 0.224 0.000 0.773 373 K HN 0.179 nan 8.250 nan 0.000 0.474 374 C N -0.004 119.362 119.300 0.109 0.000 2.543 374 C HA 0.279 4.739 4.460 -0.001 0.000 0.289 374 C C 0.368 175.631 174.990 0.455 0.000 1.368 374 C CA -0.008 59.030 59.018 0.033 0.000 1.778 374 C CB -0.392 27.180 27.740 -0.281 0.000 2.155 374 C HN 0.589 nan 8.230 nan 0.000 0.529 375 F N 0.000 119.982 119.950 0.054 0.000 2.286 375 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 375 F CA 0.000 58.067 58.000 0.112 0.000 1.383 375 F CB 0.000 39.050 39.000 0.083 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574