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 1vpx_1_T DATA FIRST_RESID 0 DATA SEQUENCE HMKIFLDTAN LEEIKKGVEW GIVDGVTTNP TXXXXXXXXX XXXVKEICDL DATA SEQUENCE VKGPVSAEVV SLDYEGMVRE ARELAQISEY VVIKIPMTPD GIKAVKTLSA DATA SEQUENCE EGIKTNVTLV FSPAQAILAA KAGATYVSPF VGRMDDLSND GMRMLGEIVE DATA SEQUENCE IYNNYGFETE IIAASIRHPM HVVEAALMGV DIVTMPFAVL EKLFKHPMTD DATA SEQUENCE LGIERFMEDW KKYLEN 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.330 175.328 0.004 0.000 0.993 0 H CA 0.000 56.056 56.048 0.012 0.000 1.023 0 H CB 0.000 29.776 29.762 0.023 0.000 1.292 1 M N 3.228 122.842 119.600 0.023 0.000 2.238 1 M HA 0.144 4.624 4.480 0.000 0.000 0.350 1 M C -0.801 175.505 176.300 0.010 0.000 1.321 1 M CA 0.478 55.772 55.300 -0.011 0.000 1.097 1 M CB 0.102 32.667 32.600 -0.058 0.000 1.713 1 M HN 0.366 nan 8.290 nan 0.000 0.455 2 K N 5.135 125.511 120.400 -0.041 0.000 2.110 2 K HA 0.605 4.925 4.320 0.000 0.000 0.263 2 K C -1.141 175.367 176.600 -0.152 0.000 0.975 2 K CA -0.187 56.062 56.287 -0.063 0.000 0.895 2 K CB 1.466 33.918 32.500 -0.080 0.000 1.060 2 K HN 0.645 nan 8.250 nan 0.000 0.448 3 I N 3.959 124.509 120.570 -0.032 0.000 2.389 3 I HA 0.326 4.497 4.170 0.000 0.000 0.288 3 I C -0.914 175.329 176.117 0.209 0.000 0.999 3 I CA -0.757 60.543 61.300 -0.000 0.000 1.129 3 I CB 0.694 38.722 38.000 0.047 0.000 1.288 3 I HN 0.315 nan 8.210 nan 0.000 0.444 4 F N 5.820 125.767 119.950 -0.003 0.000 2.440 4 F HA 0.542 5.069 4.527 0.000 0.000 0.328 4 F C 0.143 175.946 175.800 0.006 0.000 1.070 4 F CA -1.388 56.603 58.000 -0.015 0.000 1.011 4 F CB 1.128 40.090 39.000 -0.065 0.000 1.226 4 F HN 0.141 nan 8.300 nan 0.000 0.491 5 L N 2.141 123.485 121.223 0.201 0.000 2.295 5 L HA 0.311 4.651 4.340 0.000 0.000 0.285 5 L C -0.159 176.761 176.870 0.084 0.000 1.035 5 L CA -0.628 54.297 54.840 0.142 0.000 0.806 5 L CB 1.092 43.235 42.059 0.140 0.000 1.214 5 L HN 0.435 nan 8.230 nan 0.000 0.426 6 D N 2.701 123.145 120.400 0.073 0.000 2.470 6 D HA 0.170 4.810 4.640 0.000 0.000 0.226 6 D C -0.093 176.232 176.300 0.042 0.000 1.196 6 D CA 0.506 54.528 54.000 0.036 0.000 0.979 6 D CB 0.896 41.706 40.800 0.016 0.000 1.059 6 D HN 0.445 nan 8.370 nan 0.000 0.515 7 T N -0.710 113.855 114.554 0.019 0.000 2.775 7 T HA 0.472 4.822 4.350 0.000 0.000 0.320 7 T C -0.787 173.901 174.700 -0.020 0.000 1.597 7 T CA -0.328 61.775 62.100 0.006 0.000 1.022 7 T CB 1.425 70.296 68.868 0.004 0.000 1.485 7 T HN 0.081 nan 8.240 nan 0.000 0.494 8 A N 2.197 125.000 122.820 -0.027 0.000 2.508 8 A HA 0.398 4.718 4.320 0.000 0.000 0.250 8 A C 0.531 178.080 177.584 -0.057 0.000 1.208 8 A CA -0.202 51.811 52.037 -0.039 0.000 0.960 8 A CB -0.051 18.933 19.000 -0.026 0.000 1.099 8 A HN 0.628 nan 8.150 nan 0.000 0.542 9 N N 1.129 119.784 118.700 -0.074 0.000 2.430 9 N HA 0.275 5.015 4.740 0.000 0.000 0.265 9 N C 0.612 176.039 175.510 -0.140 0.000 1.100 9 N CA -0.122 52.865 53.050 -0.104 0.000 0.961 9 N CB 0.901 39.317 38.487 -0.119 0.000 1.075 9 N HN 0.276 nan 8.380 nan 0.000 0.478 10 L N 3.187 124.337 121.223 -0.122 0.000 2.156 10 L HA -0.049 4.292 4.340 0.000 0.000 0.208 10 L C 1.819 178.589 176.870 -0.167 0.000 1.095 10 L CA 0.896 55.660 54.840 -0.127 0.000 0.770 10 L CB -0.076 41.925 42.059 -0.096 0.000 0.914 10 L HN 0.522 nan 8.230 nan 0.000 0.439 11 E N 0.451 120.540 120.200 -0.185 0.000 2.047 11 E HA -0.245 4.105 4.350 0.000 0.000 0.191 11 E C 2.078 178.474 176.600 -0.341 0.000 0.987 11 E CA 1.520 57.788 56.400 -0.220 0.000 0.799 11 E CB -0.077 29.513 29.700 -0.184 0.000 0.752 11 E HN 0.601 nan 8.360 nan 0.000 0.449 12 E N 1.135 121.051 120.200 -0.474 0.000 2.150 12 E HA -0.181 4.169 4.350 0.000 0.000 0.193 12 E C 2.238 178.552 176.600 -0.477 0.000 0.985 12 E CA 1.322 57.212 56.400 -0.851 0.000 0.814 12 E CB -0.585 28.265 29.700 -1.417 0.000 0.752 12 E HN 0.527 nan 8.360 nan 0.000 0.466 13 I N -0.741 119.663 120.570 -0.277 0.000 2.439 13 I HA -0.047 4.123 4.170 0.000 0.000 0.251 13 I C 2.527 178.550 176.117 -0.158 0.000 1.139 13 I CA 1.480 62.689 61.300 -0.152 0.000 1.438 13 I CB -0.559 37.377 38.000 -0.106 0.000 1.085 13 I HN 0.085 nan 8.210 nan 0.000 0.427 14 K N 1.939 122.221 120.400 -0.197 0.000 2.026 14 K HA -0.110 4.210 4.320 0.000 0.000 0.208 14 K C 2.524 178.958 176.600 -0.276 0.000 1.048 14 K CA 2.537 58.708 56.287 -0.194 0.000 0.929 14 K CB -1.542 nan 32.500 nan 0.000 0.713 14 K HN 0.628 nan 8.250 nan 0.000 0.439 15 K N 0.404 120.567 120.400 -0.395 0.000 2.015 15 K HA -0.060 4.260 4.320 0.000 0.000 0.216 15 K C 2.791 178.948 176.600 -0.737 0.000 1.052 15 K CA 2.206 58.068 56.287 -0.710 0.000 0.937 15 K CB -1.892 30.151 32.500 -0.762 0.000 0.719 15 K HN 0.724 nan 8.250 nan 0.000 0.446 16 G N 0.821 109.462 108.800 -0.266 0.000 2.469 16 G HA2 -0.202 3.758 3.960 0.000 0.000 0.219 16 G HA3 -0.202 3.758 3.960 0.000 0.000 0.219 16 G C 1.872 176.857 174.900 0.142 0.000 1.150 16 G CA 2.484 47.685 45.100 0.168 0.000 0.763 16 G HN 1.048 nan 8.290 nan 0.000 0.561 17 V N -2.136 117.776 119.914 -0.003 0.000 2.591 17 V HA 0.101 4.221 4.120 0.000 0.000 0.249 17 V C 2.190 178.288 176.094 0.007 0.000 1.053 17 V CA 1.967 64.276 62.300 0.014 0.000 1.068 17 V CB -0.486 31.318 31.823 -0.032 0.000 0.689 17 V HN 0.383 nan 8.190 nan 0.000 0.462 18 E N -0.366 119.777 120.200 -0.095 0.000 2.118 18 E HA -0.193 4.157 4.350 0.000 0.000 0.195 18 E C 1.938 178.568 176.600 0.050 0.000 0.992 18 E CA 1.834 58.176 56.400 -0.097 0.000 0.804 18 E CB -0.174 29.390 29.700 -0.227 0.000 0.741 18 E HN 0.788 nan 8.360 nan 0.000 0.458 19 W N -0.065 121.292 121.300 0.095 0.000 2.595 19 W HA 0.095 4.756 4.660 0.000 0.000 0.257 19 W C 1.385 177.973 176.519 0.116 0.000 1.267 19 W CA 1.266 58.694 57.345 0.138 0.000 1.300 19 W CB -0.435 29.168 29.460 0.238 0.000 1.120 19 W HN 0.190 nan 8.180 nan 0.000 0.618 20 G N 0.725 109.703 108.800 0.297 0.000 2.198 20 G HA2 -0.313 3.647 3.960 0.000 0.000 0.257 20 G HA3 -0.313 3.647 3.960 0.000 0.000 0.257 20 G C 0.580 175.601 174.900 0.201 0.000 1.042 20 G CA 0.393 45.610 45.100 0.196 0.000 0.791 20 G HN 0.370 nan 8.290 nan 0.000 0.502 21 I N -1.130 119.594 120.570 0.257 0.000 4.312 21 I HA 0.156 4.326 4.170 0.000 0.000 0.324 21 I C 0.623 176.859 176.117 0.199 0.000 1.298 21 I CA 0.147 61.574 61.300 0.213 0.000 1.231 21 I CB 0.951 39.096 38.000 0.242 0.000 1.152 21 I HN 0.040 nan 8.210 nan 0.000 0.421 22 V N 2.435 122.480 119.914 0.217 0.000 2.370 22 V HA 0.168 4.288 4.120 0.000 0.000 0.279 22 V C 0.144 176.330 176.094 0.154 0.000 1.029 22 V CA -0.258 62.160 62.300 0.197 0.000 0.870 22 V CB 1.408 33.344 31.823 0.189 0.000 0.984 22 V HN 0.179 nan 8.190 nan 0.000 0.451 23 D N 3.212 123.744 120.400 0.220 0.000 2.389 23 D HA 0.299 4.939 4.640 0.000 0.000 0.206 23 D C 0.755 177.105 176.300 0.083 0.000 1.055 23 D CA 0.820 54.944 54.000 0.208 0.000 0.856 23 D CB 1.809 42.808 40.800 0.331 0.000 0.957 23 D HN 0.711 nan 8.370 nan 0.000 0.509 24 G N -0.235 108.548 108.800 -0.029 0.000 2.489 24 G HA2 0.454 4.415 3.960 0.000 0.000 0.305 24 G HA3 0.454 4.415 3.960 0.000 0.000 0.305 24 G C -1.899 172.727 174.900 -0.457 0.000 1.311 24 G CA -0.462 44.289 45.100 -0.582 0.000 0.813 24 G HN -0.053 nan 8.290 nan 0.000 0.480 25 V N 0.280 119.867 119.914 -0.544 0.000 2.888 25 V HA 0.748 4.868 4.120 0.000 0.000 0.309 25 V C -0.108 175.842 176.094 -0.239 0.000 1.114 25 V CA -0.388 61.762 62.300 -0.249 0.000 0.940 25 V CB 1.916 33.642 31.823 -0.161 0.000 1.021 25 V HN 1.300 nan 8.190 nan 0.000 0.426 26 T N -0.010 114.491 114.554 -0.088 0.000 2.823 26 T HA 0.817 5.167 4.350 0.000 0.000 0.279 26 T C -0.292 174.388 174.700 -0.032 0.000 0.998 26 T CA -0.556 61.511 62.100 -0.054 0.000 0.994 26 T CB 1.700 70.570 68.868 0.002 0.000 0.960 26 T HN 0.688 nan 8.240 nan 0.000 0.448 27 T N 2.460 116.998 114.554 -0.027 0.000 2.907 27 T HA 0.809 5.159 4.350 0.000 0.000 0.290 27 T C -0.814 173.890 174.700 0.007 0.000 1.066 27 T CA -1.094 60.997 62.100 -0.014 0.000 1.012 27 T CB 1.556 70.409 68.868 -0.025 0.000 1.184 27 T HN 1.006 nan 8.240 nan 0.000 0.522 28 N N -1.420 117.287 118.700 0.011 0.000 2.823 28 N HA 0.435 5.175 4.740 0.000 0.000 0.251 28 N C -2.792 172.728 175.510 0.016 0.000 1.392 28 N CA -1.528 51.536 53.050 0.023 0.000 0.864 28 N CB 0.336 38.847 38.487 0.039 0.000 1.481 28 N HN 0.161 nan 8.380 nan 0.000 0.508 29 P HA -0.216 nan 4.420 nan 0.000 0.221 29 P C -0.055 177.251 177.300 0.011 0.000 1.153 29 P CA 1.641 64.749 63.100 0.013 0.000 0.858 29 P CB -0.254 31.456 31.700 0.017 0.000 0.783 44 K N 0.895 121.292 120.400 -0.005 0.000 2.026 44 K HA 0.074 4.394 4.320 0.000 0.000 0.208 44 K C 2.190 178.788 176.600 -0.003 0.000 1.048 44 K CA 3.203 59.491 56.287 0.003 0.000 0.929 44 K CB -1.337 nan 32.500 nan 0.000 0.713 44 K HN 1.646 nan 8.250 nan 0.000 0.439 45 E N 0.919 121.109 120.200 -0.016 0.000 2.077 45 E HA -0.068 4.282 4.350 0.000 0.000 0.193 45 E C 2.075 178.653 176.600 -0.038 0.000 0.989 45 E CA 1.465 57.849 56.400 -0.026 0.000 0.800 45 E CB -0.611 nan 29.700 nan 0.000 0.746 45 E HN 0.677 nan 8.360 nan 0.000 0.452 46 I N -0.119 120.425 120.570 -0.043 0.000 2.252 46 I HA -0.221 3.949 4.170 0.000 0.000 0.245 46 I C 2.704 178.777 176.117 -0.074 0.000 1.102 46 I CA 0.896 62.158 61.300 -0.064 0.000 1.385 46 I CB -0.275 37.685 38.000 -0.067 0.000 1.064 46 I HN 0.371 nan 8.210 nan 0.000 0.414 47 C N 1.124 120.400 119.300 -0.040 0.000 2.413 47 C HA -0.243 4.217 4.460 0.000 0.000 0.276 47 C C 3.059 178.031 174.990 -0.030 0.000 1.236 47 C CA 1.694 60.704 59.018 -0.013 0.000 1.735 47 C CB -1.585 26.215 27.740 0.101 0.000 2.031 47 C HN 0.658 nan 8.230 nan 0.000 0.474 48 D N -0.572 119.827 120.400 -0.002 0.000 2.178 48 D HA -0.128 4.512 4.640 0.000 0.000 0.201 48 D C 1.822 178.093 176.300 -0.048 0.000 0.980 48 D CA 1.464 55.462 54.000 -0.003 0.000 0.842 48 D CB -0.326 nan 40.800 nan 0.000 0.948 48 D HN 0.348 nan 8.370 nan 0.000 0.472 49 L N 0.151 121.331 121.223 -0.071 0.000 2.084 49 L HA 0.077 4.417 4.340 0.000 0.000 0.202 49 L C 2.619 179.421 176.870 -0.113 0.000 1.074 49 L CA 1.485 56.274 54.840 -0.085 0.000 0.757 49 L CB -0.211 41.797 42.059 -0.086 0.000 0.918 49 L HN 0.233 nan 8.230 nan 0.000 0.444 50 V N -0.555 119.269 119.914 -0.150 0.000 2.788 50 V HA -0.057 4.063 4.120 0.000 0.000 0.251 50 V C 0.990 176.916 176.094 -0.280 0.000 1.068 50 V CA 0.461 62.653 62.300 -0.181 0.000 1.090 50 V CB -0.781 30.930 31.823 -0.187 0.000 0.710 50 V HN 0.499 nan 8.190 nan 0.000 0.467 51 K N 0.905 121.050 120.400 -0.424 0.000 3.278 51 K HA -0.176 4.144 4.320 0.000 0.000 0.270 51 K C 0.327 176.318 176.600 -1.015 0.000 0.955 51 K CA 0.646 56.444 56.287 -0.815 0.000 0.723 51 K CB -1.763 30.531 32.500 -0.345 0.000 1.382 51 K HN 0.730 nan 8.250 nan 0.000 0.461 52 G N 0.001 108.226 108.800 -0.960 0.000 2.600 52 G HA2 0.487 4.447 3.960 0.000 0.000 0.293 52 G HA3 0.487 4.447 3.960 0.000 0.000 0.293 52 G C -3.193 171.516 174.900 -0.318 0.000 1.408 52 G CA -1.098 43.714 45.100 -0.480 0.000 0.782 52 G HN -0.167 nan 8.290 nan 0.000 0.482 53 P HA 0.283 nan 4.420 nan 0.000 0.261 53 P C -0.426 176.634 177.300 -0.400 0.000 1.183 53 P CA -0.027 62.958 63.100 -0.191 0.000 0.761 53 P CB 1.016 32.593 31.700 -0.203 0.000 0.785 54 V N 4.082 123.877 119.914 -0.199 0.000 2.349 54 V HA 0.180 4.300 4.120 0.000 0.000 0.284 54 V C 0.153 176.170 176.094 -0.127 0.000 1.014 54 V CA -0.378 61.806 62.300 -0.194 0.000 0.826 54 V CB 1.392 33.151 31.823 -0.106 0.000 1.009 54 V HN 0.413 nan 8.190 nan 0.000 0.431 55 S N 3.864 119.470 115.700 -0.156 0.000 2.528 55 S HA 0.744 5.214 4.470 0.000 0.000 0.277 55 S C 0.261 174.838 174.600 -0.037 0.000 1.297 55 S CA -0.212 57.941 58.200 -0.079 0.000 1.052 55 S CB 1.233 64.387 63.200 -0.076 0.000 0.917 55 S HN 1.060 nan 8.310 nan 0.000 0.492 56 A N 3.363 126.178 122.820 -0.007 0.000 2.455 56 A HA 0.585 4.905 4.320 0.000 0.000 0.300 56 A C -0.626 176.969 177.584 0.017 0.000 1.040 56 A CA -0.923 51.115 52.037 0.002 0.000 0.697 56 A CB 0.981 19.980 19.000 -0.001 0.000 1.265 56 A HN 0.743 nan 8.150 nan 0.000 0.407 57 E N 0.651 120.863 120.200 0.021 0.000 2.343 57 E HA 0.442 4.792 4.350 0.000 0.000 0.269 57 E C 0.157 176.770 176.600 0.021 0.000 1.047 57 E CA -0.676 55.741 56.400 0.029 0.000 0.874 57 E CB 1.567 31.289 29.700 0.035 0.000 1.033 57 E HN 0.609 nan 8.360 nan 0.000 0.409 58 V N 0.091 120.018 119.914 0.021 0.000 2.863 58 V HA 0.138 4.258 4.120 0.000 0.000 0.307 58 V C 0.958 177.060 176.094 0.014 0.000 1.061 58 V CA -0.640 61.668 62.300 0.013 0.000 1.024 58 V CB 1.296 33.124 31.823 0.009 0.000 1.049 58 V HN 0.576 nan 8.190 nan 0.000 0.471 59 V N 0.980 120.899 119.914 0.008 0.000 2.302 59 V HA -0.036 4.085 4.120 0.000 0.000 0.243 59 V C 1.596 177.696 176.094 0.009 0.000 1.036 59 V CA 1.616 63.921 62.300 0.009 0.000 1.020 59 V CB -0.274 31.551 31.823 0.004 0.000 0.657 59 V HN 0.922 nan 8.190 nan 0.000 0.453 60 S N -0.405 115.297 115.700 0.003 0.000 2.584 60 S HA 0.326 4.796 4.470 0.000 0.000 0.270 60 S C 0.688 175.296 174.600 0.012 0.000 1.346 60 S CA -0.140 58.062 58.200 0.004 0.000 1.018 60 S CB 0.911 64.107 63.200 -0.007 0.000 0.899 60 S HN 0.285 nan 8.310 nan 0.000 0.542 61 L N 0.794 122.027 121.223 0.017 0.000 2.701 61 L HA 0.225 4.565 4.340 0.000 0.000 0.238 61 L C 0.826 177.721 176.870 0.041 0.000 1.106 61 L CA -0.038 54.818 54.840 0.027 0.000 0.898 61 L CB 0.074 42.147 42.059 0.024 0.000 1.188 61 L HN 0.643 nan 8.230 nan 0.000 0.508 62 D N -0.869 119.554 120.400 0.038 0.000 2.313 62 D HA -0.101 4.539 4.640 0.000 0.000 0.247 62 D C 0.964 177.314 176.300 0.082 0.000 1.094 62 D CA -0.361 53.678 54.000 0.065 0.000 0.925 62 D CB 1.586 42.417 40.800 0.050 0.000 1.188 62 D HN 0.056 nan 8.370 nan 0.000 0.430 63 Y N 2.002 122.304 120.300 0.003 0.000 2.081 63 Y HA -0.245 4.305 4.550 0.000 0.000 0.280 63 Y C 2.022 177.924 175.900 0.003 0.000 1.163 63 Y CA 2.052 60.154 58.100 0.003 0.000 1.135 63 Y CB -0.056 38.404 38.460 0.001 0.000 0.970 63 Y HN 0.449 nan 8.280 nan 0.000 0.498 64 E N -0.198 119.856 120.200 -0.244 0.000 2.051 64 E HA -0.171 4.179 4.350 0.000 0.000 0.192 64 E C 2.456 178.923 176.600 -0.223 0.000 0.991 64 E CA 1.209 57.414 56.400 -0.325 0.000 0.799 64 E CB -0.772 28.870 29.700 -0.096 0.000 0.748 64 E HN 0.650 nan 8.360 nan 0.000 0.449 65 G N 1.143 109.875 108.800 -0.114 0.000 2.418 65 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 65 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 65 G C 1.659 176.511 174.900 -0.080 0.000 1.158 65 G CA 0.663 45.718 45.100 -0.075 0.000 0.771 65 G HN 0.087 nan 8.290 nan 0.000 0.545 66 M N -0.012 119.539 119.600 -0.082 0.000 2.086 66 M HA -0.080 4.400 4.480 0.000 0.000 0.261 66 M C 2.703 178.949 176.300 -0.091 0.000 1.067 66 M CA 1.071 56.336 55.300 -0.059 0.000 1.116 66 M CB -0.307 32.282 32.600 -0.019 0.000 1.348 66 M HN 0.133 nan 8.290 nan 0.000 0.407 67 V N -0.134 119.668 119.914 -0.187 0.000 2.307 67 V HA -0.259 3.861 4.120 0.000 0.000 0.245 67 V C 2.314 178.334 176.094 -0.124 0.000 1.045 67 V CA 1.696 63.886 62.300 -0.184 0.000 1.024 67 V CB -0.736 30.880 31.823 -0.346 0.000 0.651 67 V HN 0.427 nan 8.190 nan 0.000 0.449 68 R N -0.066 120.356 120.500 -0.131 0.000 2.115 68 R HA -0.250 4.091 4.340 0.000 0.000 0.239 68 R C 2.359 178.626 176.300 -0.055 0.000 1.133 68 R CA 2.367 58.418 56.100 -0.083 0.000 0.935 68 R CB -0.319 29.936 30.300 -0.074 0.000 0.853 68 R HN 0.634 nan 8.270 nan 0.000 0.433 69 E N -0.333 119.838 120.200 -0.049 0.000 2.106 69 E HA -0.125 4.225 4.350 0.000 0.000 0.192 69 E C 1.949 178.536 176.600 -0.022 0.000 0.984 69 E CA 0.932 57.315 56.400 -0.029 0.000 0.806 69 E CB -0.081 29.606 29.700 -0.022 0.000 0.750 69 E HN 0.376 nan 8.360 nan 0.000 0.458 70 A N 1.576 124.381 122.820 -0.025 0.000 1.883 70 A HA -0.231 4.089 4.320 0.000 0.000 0.217 70 A C 2.070 179.647 177.584 -0.012 0.000 1.186 70 A CA 1.485 53.515 52.037 -0.012 0.000 0.624 70 A CB -0.413 18.580 19.000 -0.011 0.000 0.822 70 A HN 0.076 nan 8.150 nan 0.000 0.444 71 R N -0.603 119.883 120.500 -0.022 0.000 2.096 71 R HA -0.128 4.212 4.340 0.000 0.000 0.235 71 R C 2.153 178.444 176.300 -0.016 0.000 1.127 71 R CA 1.602 57.691 56.100 -0.019 0.000 0.968 71 R CB -0.268 30.016 30.300 -0.026 0.000 0.861 71 R HN 0.701 nan 8.270 nan 0.000 0.440 72 E N 0.246 120.436 120.200 -0.017 0.000 2.072 72 E HA -0.163 4.187 4.350 0.000 0.000 0.191 72 E C 1.844 178.438 176.600 -0.009 0.000 0.985 72 E CA 0.875 57.267 56.400 -0.014 0.000 0.801 72 E CB 0.028 29.719 29.700 -0.015 0.000 0.750 72 E HN 0.089 nan 8.360 nan 0.000 0.452 73 L N 0.644 121.863 121.223 -0.006 0.000 2.093 73 L HA -0.136 4.204 4.340 0.000 0.000 0.208 73 L C 2.285 179.155 176.870 0.001 0.000 1.085 73 L CA 1.547 56.386 54.840 -0.001 0.000 0.755 73 L CB -0.609 41.451 42.059 0.003 0.000 0.904 73 L HN 0.083 nan 8.230 nan 0.000 0.435 74 A N -0.435 122.385 122.820 -0.000 0.000 1.978 74 A HA -0.270 4.050 4.320 0.000 0.000 0.220 74 A C 2.245 179.824 177.584 -0.009 0.000 1.170 74 A CA 1.689 53.725 52.037 -0.001 0.000 0.636 74 A CB -0.667 18.332 19.000 -0.001 0.000 0.810 74 A HN 0.645 nan 8.150 nan 0.000 0.448 75 Q N -0.223 119.571 119.800 -0.010 0.000 2.291 75 Q HA -0.110 4.231 4.340 0.000 0.000 0.205 75 Q C 1.745 177.738 176.000 -0.012 0.000 0.970 75 Q CA 1.538 57.333 55.803 -0.013 0.000 0.876 75 Q CB -0.493 28.238 28.738 -0.012 0.000 0.935 75 Q HN 0.651 nan 8.270 nan 0.000 0.455 76 I N 0.532 121.099 120.570 -0.006 0.000 2.226 76 I HA -0.131 4.039 4.170 0.000 0.000 0.245 76 I C 1.228 177.346 176.117 0.001 0.000 1.100 76 I CA 0.946 62.245 61.300 -0.001 0.000 1.374 76 I CB 0.180 38.182 38.000 0.003 0.000 1.057 76 I HN 0.176 nan 8.210 nan 0.000 0.413 77 S N -0.937 114.761 115.700 -0.003 0.000 2.565 77 S HA 0.089 4.560 4.470 0.000 0.000 0.274 77 S C 0.470 175.034 174.600 -0.060 0.000 1.144 77 S CA -0.681 57.511 58.200 -0.012 0.000 0.849 77 S CB 1.008 64.242 63.200 0.055 0.000 1.103 77 S HN 0.380 nan 8.310 nan 0.000 0.455 78 E N 1.823 121.918 120.200 -0.174 0.000 2.265 78 E HA -0.181 4.169 4.350 0.000 0.000 0.196 78 E C 0.362 176.801 176.600 -0.269 0.000 0.996 78 E CA 1.446 57.687 56.400 -0.265 0.000 0.832 78 E CB -0.362 29.098 29.700 -0.399 0.000 0.756 78 E HN 0.782 nan 8.360 nan 0.000 0.491 79 Y N 1.332 121.631 120.300 -0.002 0.000 2.544 79 Y HA 0.118 4.669 4.550 0.000 0.000 0.286 79 Y C 1.089 176.978 175.900 -0.018 0.000 1.141 79 Y CA -0.257 57.836 58.100 -0.010 0.000 1.299 79 Y CB 0.205 38.646 38.460 -0.032 0.000 1.030 79 Y HN -0.185 nan 8.280 nan 0.000 0.543 80 V N 1.649 121.625 119.914 0.104 0.000 2.585 80 V HA 0.063 4.183 4.120 0.000 0.000 0.296 80 V C 0.186 176.318 176.094 0.064 0.000 1.035 80 V CA -0.491 61.844 62.300 0.058 0.000 1.084 80 V CB 0.688 32.531 31.823 0.033 0.000 0.953 80 V HN -0.164 nan 8.190 nan 0.000 0.483 81 V N 6.412 126.358 119.914 0.054 0.000 2.495 81 V HA 0.443 4.563 4.120 0.000 0.000 0.298 81 V C -0.225 175.906 176.094 0.062 0.000 1.031 81 V CA -0.658 61.696 62.300 0.090 0.000 0.871 81 V CB 1.830 33.719 31.823 0.111 0.000 0.988 81 V HN 0.634 nan 8.190 nan 0.000 0.432 82 I N 4.826 125.441 120.570 0.075 0.000 2.325 82 I HA 0.275 4.445 4.170 0.000 0.000 0.291 82 I C 0.579 176.737 176.117 0.069 0.000 1.019 82 I CA 0.004 61.337 61.300 0.056 0.000 1.302 82 I CB 0.889 38.916 38.000 0.045 0.000 1.401 82 I HN 0.472 nan 8.210 nan 0.000 0.485 83 K N 6.768 127.201 120.400 0.056 0.000 2.349 83 K HA 0.416 4.736 4.320 0.000 0.000 0.288 83 K C -0.716 175.920 176.600 0.061 0.000 1.058 83 K CA -0.126 56.200 56.287 0.066 0.000 0.953 83 K CB 0.730 33.267 32.500 0.063 0.000 0.997 83 K HN 0.396 nan 8.250 nan 0.000 0.477 84 I N 5.967 126.577 120.570 0.067 0.000 2.465 84 I HA 0.296 4.466 4.170 0.000 0.000 0.291 84 I C -2.217 173.930 176.117 0.050 0.000 1.014 84 I CA -2.828 58.506 61.300 0.056 0.000 1.093 84 I CB 1.670 39.706 38.000 0.060 0.000 1.267 84 I HN 0.420 nan 8.210 nan 0.000 0.431 85 P HA 0.143 nan 4.420 nan 0.000 0.278 85 P C -0.368 176.945 177.300 0.023 0.000 1.238 85 P CA -0.693 62.422 63.100 0.025 0.000 0.794 85 P CB 0.888 32.602 31.700 0.023 0.000 0.955 86 M N 3.736 123.342 119.600 0.010 0.000 2.869 86 M HA 0.150 4.630 4.480 0.000 0.000 0.299 86 M C -0.557 175.754 176.300 0.017 0.000 1.508 86 M CA 0.587 55.895 55.300 0.014 0.000 1.551 86 M CB -1.718 30.886 32.600 0.008 0.000 1.384 86 M HN 0.424 nan 8.290 nan 0.000 0.491 87 T N 2.392 116.957 114.554 0.019 0.000 2.865 87 T HA 0.652 5.002 4.350 0.000 0.000 0.294 87 T C -2.379 172.329 174.700 0.013 0.000 1.119 87 T CA -1.534 60.576 62.100 0.017 0.000 1.007 87 T CB 1.249 70.130 68.868 0.022 0.000 1.225 87 T HN 0.191 nan 8.240 nan 0.000 0.515 88 P HA -0.089 nan 4.420 nan 0.000 0.214 88 P C 0.846 178.143 177.300 -0.005 0.000 1.163 88 P CA 1.289 64.385 63.100 -0.008 0.000 0.889 88 P CB -0.094 31.598 31.700 -0.013 0.000 0.790 89 D N -1.073 119.339 120.400 0.020 0.000 2.117 89 D HA -0.094 4.546 4.640 0.000 0.000 0.197 89 D C 2.251 178.618 176.300 0.112 0.000 0.987 89 D CA 1.648 55.688 54.000 0.067 0.000 0.829 89 D CB -1.144 39.717 40.800 0.102 0.000 0.961 89 D HN 0.139 nan 8.370 nan 0.000 0.460 90 G N 0.677 109.523 108.800 0.076 0.000 2.418 90 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 90 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 90 G C 1.514 176.455 174.900 0.068 0.000 1.158 90 G CA 0.263 45.408 45.100 0.075 0.000 0.771 90 G HN 0.175 nan 8.290 nan 0.000 0.545 91 I N 0.795 121.386 120.570 0.036 0.000 2.315 91 I HA -0.038 4.132 4.170 0.000 0.000 0.248 91 I C 2.509 178.633 176.117 0.012 0.000 1.117 91 I CA 1.061 62.370 61.300 0.014 0.000 1.404 91 I CB -0.818 37.176 38.000 -0.011 0.000 1.071 91 I HN 0.196 nan 8.210 nan 0.000 0.419 92 K N 0.934 121.330 120.400 -0.006 0.000 2.063 92 K HA -0.161 4.159 4.320 0.000 0.000 0.208 92 K C 2.190 178.864 176.600 0.123 0.000 1.048 92 K CA 1.616 57.858 56.287 -0.075 0.000 0.928 92 K CB -0.020 32.299 32.500 -0.302 0.000 0.713 92 K HN 0.262 nan 8.250 nan 0.000 0.442 93 A N 0.330 123.325 122.820 0.291 0.000 1.902 93 A HA -0.117 4.203 4.320 0.000 0.000 0.217 93 A C 2.216 179.895 177.584 0.157 0.000 1.181 93 A CA 1.578 53.803 52.037 0.313 0.000 0.623 93 A CB -0.615 18.504 19.000 0.197 0.000 0.818 93 A HN 0.158 nan 8.150 nan 0.000 0.443 94 V N 1.278 121.252 119.914 0.100 0.000 2.343 94 V HA -0.275 3.845 4.120 0.000 0.000 0.247 94 V C 2.695 178.819 176.094 0.049 0.000 1.051 94 V CA 2.297 64.634 62.300 0.061 0.000 1.036 94 V CB -0.669 31.177 31.823 0.037 0.000 0.654 94 V HN 0.730 nan 8.190 nan 0.000 0.451 95 K N 0.401 120.828 120.400 0.045 0.000 2.032 95 K HA -0.218 4.102 4.320 0.000 0.000 0.209 95 K C 1.986 178.617 176.600 0.051 0.000 1.048 95 K CA 2.479 58.783 56.287 0.028 0.000 0.927 95 K CB -0.739 31.762 32.500 0.003 0.000 0.712 95 K HN 0.505 nan 8.250 nan 0.000 0.441 96 T N 2.436 117.051 114.554 0.101 0.000 2.737 96 T HA -0.038 4.312 4.350 0.000 0.000 0.265 96 T C 2.065 176.805 174.700 0.067 0.000 1.038 96 T CA 1.426 63.593 62.100 0.111 0.000 1.144 96 T CB -0.144 68.854 68.868 0.217 0.000 0.866 96 T HN 0.162 nan 8.240 nan 0.000 0.434 97 L N 1.010 122.270 121.223 0.062 0.000 2.093 97 L HA -0.074 4.266 4.340 0.000 0.000 0.208 97 L C 2.868 179.755 176.870 0.029 0.000 1.085 97 L CA 0.888 55.750 54.840 0.037 0.000 0.755 97 L CB -0.642 41.438 42.059 0.036 0.000 0.904 97 L HN 0.251 nan 8.230 nan 0.000 0.435 98 S N 0.435 116.152 115.700 0.029 0.000 2.370 98 S HA -0.211 4.259 4.470 0.000 0.000 0.226 98 S C 2.222 176.830 174.600 0.013 0.000 1.033 98 S CA 1.271 59.481 58.200 0.017 0.000 1.011 98 S CB -0.421 62.784 63.200 0.009 0.000 0.852 98 S HN 0.503 nan 8.310 nan 0.000 0.457 99 A N 1.586 124.416 122.820 0.017 0.000 2.024 99 A HA -0.137 4.183 4.320 0.000 0.000 0.220 99 A C 1.808 179.399 177.584 0.012 0.000 1.164 99 A CA 1.244 53.290 52.037 0.014 0.000 0.643 99 A CB -0.402 18.610 19.000 0.019 0.000 0.806 99 A HN 0.617 nan 8.150 nan 0.000 0.451 100 E N -1.318 118.890 120.200 0.014 0.000 2.465 100 E HA 0.293 4.644 4.350 0.000 0.000 0.191 100 E C 0.986 177.589 176.600 0.005 0.000 1.053 100 E CA 0.186 56.591 56.400 0.008 0.000 0.869 100 E CB -0.094 29.611 29.700 0.007 0.000 0.977 100 E HN 0.702 nan 8.360 nan 0.000 0.483 101 G N 2.088 110.892 108.800 0.006 0.000 2.153 101 G HA2 -0.290 3.670 3.960 0.000 0.000 0.252 101 G HA3 -0.290 3.670 3.960 0.000 0.000 0.252 101 G C 0.196 175.101 174.900 0.008 0.000 0.994 101 G CA -0.030 45.072 45.100 0.004 0.000 0.698 101 G HN 0.280 nan 8.290 nan 0.000 0.521 102 I N 0.444 121.022 120.570 0.014 0.000 2.315 102 I HA 0.275 4.445 4.170 0.000 0.000 0.291 102 I C 0.669 176.808 176.117 0.038 0.000 1.006 102 I CA -0.669 60.644 61.300 0.021 0.000 1.265 102 I CB 1.176 39.187 38.000 0.018 0.000 1.387 102 I HN -0.043 nan 8.210 nan 0.000 0.475 103 K N 4.396 124.829 120.400 0.056 0.000 2.350 103 K HA 0.288 4.608 4.320 0.000 0.000 0.279 103 K C -0.164 176.509 176.600 0.121 0.000 1.027 103 K CA -0.007 56.336 56.287 0.093 0.000 0.969 103 K CB 0.814 33.402 32.500 0.146 0.000 0.954 103 K HN 0.643 nan 8.250 nan 0.000 0.474 104 T N -0.201 114.439 114.554 0.143 0.000 2.893 104 T HA 0.387 4.737 4.350 0.000 0.000 0.291 104 T C -0.869 173.976 174.700 0.242 0.000 1.028 104 T CA -1.097 61.092 62.100 0.149 0.000 0.995 104 T CB 1.418 70.343 68.868 0.095 0.000 1.051 104 T HN 0.391 nan 8.240 nan 0.000 0.470 105 N N 1.618 120.441 118.700 0.205 0.000 2.576 105 N HA 0.314 5.054 4.740 0.000 0.000 0.269 105 N C -1.243 174.354 175.510 0.145 0.000 1.058 105 N CA -0.613 52.572 53.050 0.226 0.000 0.860 105 N CB 1.298 39.884 38.487 0.165 0.000 1.249 105 N HN 0.543 nan 8.380 nan 0.000 0.525 106 V N 2.598 122.592 119.914 0.134 0.000 2.439 106 V HA 0.280 4.400 4.120 0.000 0.000 0.271 106 V C 1.036 177.179 176.094 0.083 0.000 1.040 106 V CA -0.078 62.275 62.300 0.088 0.000 1.002 106 V CB 0.597 32.458 31.823 0.063 0.000 1.000 106 V HN 0.696 nan 8.190 nan 0.000 0.477 107 T N 4.558 119.152 114.554 0.067 0.000 2.919 107 T HA 0.605 4.955 4.350 0.000 0.000 0.282 107 T C 0.214 174.858 174.700 -0.092 0.000 1.020 107 T CA -0.551 61.595 62.100 0.076 0.000 0.994 107 T CB 0.583 69.542 68.868 0.152 0.000 1.180 107 T HN 0.619 nan 8.240 nan 0.000 0.566 108 L N 0.613 121.596 121.223 -0.399 0.000 3.597 108 L HA -0.105 4.235 4.340 0.000 0.000 0.440 108 L C -0.514 176.103 176.870 -0.422 0.000 1.277 108 L CA -0.228 54.216 54.840 -0.660 0.000 0.852 108 L CB -1.755 40.179 42.059 -0.208 0.000 1.708 108 L HN 0.313 nan 8.230 nan 0.000 0.885 109 V N 0.582 120.158 119.914 -0.563 0.000 2.370 109 V HA 0.294 4.414 4.120 0.000 0.000 0.279 109 V C 0.557 176.309 176.094 -0.570 0.000 1.029 109 V CA 0.230 62.339 62.300 -0.318 0.000 0.870 109 V CB 1.384 33.123 31.823 -0.140 0.000 0.984 109 V HN 0.294 nan 8.190 nan 0.000 0.451 110 F N 2.278 122.201 119.950 -0.045 0.000 2.781 110 F HA 0.303 4.830 4.527 0.000 0.000 0.322 110 F C 0.921 176.718 175.800 -0.005 0.000 1.108 110 F CA -0.092 57.896 58.000 -0.020 0.000 1.179 110 F CB 0.863 39.837 39.000 -0.043 0.000 1.072 110 F HN 0.541 nan 8.300 nan 0.000 0.545 111 S N -1.594 114.176 115.700 0.117 0.000 2.579 111 S HA 0.491 4.961 4.470 0.000 0.000 0.272 111 S C -2.637 171.994 174.600 0.052 0.000 1.141 111 S CA -1.285 56.965 58.200 0.084 0.000 0.843 111 S CB 2.097 65.347 63.200 0.084 0.000 1.122 111 S HN -0.234 nan 8.310 nan 0.000 0.468 112 P HA 0.132 nan 4.420 nan 0.000 0.221 112 P C 1.523 178.872 177.300 0.082 0.000 1.150 112 P CA 1.478 64.618 63.100 0.067 0.000 0.800 112 P CB -0.147 31.600 31.700 0.079 0.000 0.787 113 A N 0.019 122.879 122.820 0.066 0.000 1.877 113 A HA -0.263 4.057 4.320 0.000 0.000 0.216 113 A C 2.292 179.900 177.584 0.039 0.000 1.186 113 A CA 1.595 53.665 52.037 0.054 0.000 0.620 113 A CB -1.380 17.645 19.000 0.043 0.000 0.822 113 A HN 0.155 nan 8.150 nan 0.000 0.443 114 Q N -0.780 119.043 119.800 0.039 0.000 2.061 114 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 114 Q C 2.423 178.438 176.000 0.024 0.000 0.984 114 Q CA 1.499 57.319 55.803 0.027 0.000 0.846 114 Q CB -0.398 28.360 28.738 0.034 0.000 0.902 114 Q HN 0.695 nan 8.270 nan 0.000 0.421 115 A N 0.664 123.511 122.820 0.045 0.000 1.972 115 A HA -0.171 4.149 4.320 0.000 0.000 0.219 115 A C 1.979 179.635 177.584 0.120 0.000 1.169 115 A CA 1.086 53.177 52.037 0.090 0.000 0.635 115 A CB -0.573 18.464 19.000 0.062 0.000 0.810 115 A HN 0.317 nan 8.150 nan 0.000 0.446 116 I N -0.349 120.261 120.570 0.066 0.000 2.202 116 I HA -0.243 3.927 4.170 0.000 0.000 0.242 116 I C 2.328 178.313 176.117 -0.219 0.000 1.091 116 I CA 1.036 62.287 61.300 -0.082 0.000 1.368 116 I CB -0.346 37.668 38.000 0.024 0.000 1.058 116 I HN 0.292 nan 8.210 nan 0.000 0.410 117 L N 0.570 121.730 121.223 -0.106 0.000 2.046 117 L HA -0.213 4.127 4.340 0.000 0.000 0.208 117 L C 2.919 179.712 176.870 -0.129 0.000 1.077 117 L CA 1.366 56.142 54.840 -0.107 0.000 0.747 117 L CB -0.899 41.129 42.059 -0.051 0.000 0.896 117 L HN 0.254 nan 8.230 nan 0.000 0.432 118 A N 0.351 123.116 122.820 -0.092 0.000 1.865 118 A HA -0.225 4.095 4.320 0.000 0.000 0.217 118 A C 2.559 180.051 177.584 -0.154 0.000 1.191 118 A CA 2.050 54.046 52.037 -0.068 0.000 0.623 118 A CB -0.790 18.214 19.000 0.007 0.000 0.826 118 A HN 0.414 nan 8.150 nan 0.000 0.444 119 A N -0.568 122.062 122.820 -0.318 0.000 1.902 119 A HA -0.156 4.164 4.320 0.000 0.000 0.217 119 A C 2.133 179.403 177.584 -0.524 0.000 1.181 119 A CA 1.769 53.446 52.037 -0.599 0.000 0.623 119 A CB -0.425 17.686 19.000 -1.482 0.000 0.818 119 A HN 0.515 nan 8.150 nan 0.000 0.443 120 K N -0.473 119.628 120.400 -0.498 0.000 2.097 120 K HA -0.048 4.272 4.320 0.000 0.000 0.206 120 K C 2.090 178.605 176.600 -0.142 0.000 1.049 120 K CA 1.065 57.193 56.287 -0.264 0.000 0.933 120 K CB -0.262 32.118 32.500 -0.200 0.000 0.717 120 K HN 0.451 nan 8.250 nan 0.000 0.442 121 A N 0.301 123.044 122.820 -0.127 0.000 2.168 121 A HA 0.087 4.407 4.320 0.000 0.000 0.215 121 A C 1.303 178.855 177.584 -0.053 0.000 1.152 121 A CA 1.206 53.201 52.037 -0.070 0.000 0.716 121 A CB -0.144 18.826 19.000 -0.049 0.000 0.794 121 A HN 0.432 nan 8.150 nan 0.000 0.465 122 G N -2.171 106.583 108.800 -0.077 0.000 2.135 122 G HA2 0.214 4.174 3.960 0.000 0.000 0.183 122 G HA3 0.214 4.174 3.960 0.000 0.000 0.183 122 G C 0.268 175.145 174.900 -0.039 0.000 1.004 122 G CA 0.052 45.120 45.100 -0.053 0.000 0.677 122 G HN 1.467 nan 8.290 nan 0.000 0.512 123 A N -0.026 122.769 122.820 -0.041 0.000 2.498 123 A HA 0.616 4.936 4.320 0.000 0.000 0.239 123 A C 1.625 179.195 177.584 -0.022 0.000 1.068 123 A CA 1.517 53.555 52.037 0.000 0.000 0.766 123 A CB 0.268 19.285 19.000 0.029 0.000 1.003 123 A HN 0.771 nan 8.150 nan 0.000 0.497 124 T N 1.190 115.730 114.554 -0.023 0.000 2.812 124 T HA 0.044 4.394 4.350 0.000 0.000 0.264 124 T C -0.108 174.362 174.700 -0.385 0.000 1.042 124 T CA 1.699 63.673 62.100 -0.210 0.000 1.140 124 T CB -0.316 68.448 68.868 -0.174 0.000 0.870 124 T HN 0.600 nan 8.240 nan 0.000 0.445 125 Y N -0.172 120.189 120.300 0.102 0.000 2.545 125 Y HA 0.578 5.128 4.550 0.000 0.000 0.348 125 Y C -0.489 175.472 175.900 0.101 0.000 1.002 125 Y CA -1.822 56.347 58.100 0.116 0.000 1.039 125 Y CB 1.689 40.229 38.460 0.133 0.000 1.271 125 Y HN -0.137 nan 8.280 nan 0.000 0.467 126 V N -1.278 118.794 119.914 0.263 0.000 2.680 126 V HA 0.759 4.880 4.120 0.000 0.000 0.309 126 V C -0.596 175.559 176.094 0.102 0.000 1.052 126 V CA -0.862 61.530 62.300 0.153 0.000 0.908 126 V CB 1.783 33.668 31.823 0.104 0.000 1.001 126 V HN 0.728 nan 8.190 nan 0.000 0.431 127 S N 4.873 120.623 115.700 0.083 0.000 2.406 127 S HA 0.522 4.992 4.470 0.000 0.000 0.224 127 S C -2.719 171.931 174.600 0.084 0.000 1.426 127 S CA -0.909 57.334 58.200 0.072 0.000 1.179 127 S CB 0.870 64.146 63.200 0.127 0.000 1.042 127 S HN 0.773 nan 8.310 nan 0.000 0.479 128 P HA 0.255 nan 4.420 nan 0.000 0.276 128 P C -0.801 176.488 177.300 -0.018 0.000 1.230 128 P CA -0.418 62.639 63.100 -0.071 0.000 0.776 128 P CB 0.208 31.840 31.700 -0.112 0.000 0.888 129 F N 2.843 122.488 119.950 -0.509 0.000 2.377 129 F HA 0.079 4.606 4.527 0.000 0.000 0.360 129 F C 1.475 177.144 175.800 -0.218 0.000 1.147 129 F CA -0.335 57.429 58.000 -0.393 0.000 1.170 129 F CB -0.175 38.503 39.000 -0.537 0.000 1.339 129 F HN 0.075 nan 8.300 nan 0.000 0.552 130 V N 2.883 122.722 119.914 -0.126 0.000 2.283 130 V HA -0.169 3.951 4.120 0.000 0.000 0.243 130 V C 2.398 178.415 176.094 -0.129 0.000 1.039 130 V CA 2.232 64.428 62.300 -0.174 0.000 1.016 130 V CB -1.028 30.572 31.823 -0.371 0.000 0.650 130 V HN 0.845 nan 8.190 nan 0.000 0.449 131 G N -0.300 108.382 108.800 -0.197 0.000 2.442 131 G HA2 -0.247 3.714 3.960 0.000 0.000 0.219 131 G HA3 -0.247 3.714 3.960 0.000 0.000 0.219 131 G C 1.755 176.733 174.900 0.130 0.000 1.141 131 G CA 0.686 45.789 45.100 0.005 0.000 0.763 131 G HN 0.414 nan 8.290 nan 0.000 0.554 132 R N -0.858 119.761 120.500 0.197 0.000 2.092 132 R HA 0.092 4.432 4.340 0.000 0.000 0.231 132 R C 2.628 179.074 176.300 0.243 0.000 1.119 132 R CA 0.956 57.222 56.100 0.276 0.000 0.970 132 R CB -0.242 30.358 30.300 0.499 0.000 0.864 132 R HN 0.280 nan 8.270 nan 0.000 0.440 133 M N 0.540 120.301 119.600 0.269 0.000 2.156 133 M HA -0.120 4.360 4.480 0.000 0.000 0.264 133 M C 1.304 177.684 176.300 0.134 0.000 1.067 133 M CA 1.453 56.875 55.300 0.204 0.000 1.131 133 M CB -0.647 32.079 32.600 0.210 0.000 1.368 133 M HN -0.019 nan 8.290 nan 0.000 0.416 134 D N 0.977 121.457 120.400 0.133 0.000 2.133 134 D HA -0.172 4.468 4.640 0.000 0.000 0.195 134 D C 1.392 177.763 176.300 0.118 0.000 0.997 134 D CA 1.297 55.380 54.000 0.139 0.000 0.840 134 D CB -0.234 40.693 40.800 0.211 0.000 0.947 134 D HN 0.285 nan 8.370 nan 0.000 0.452 135 D N -0.470 120.001 120.400 0.118 0.000 2.312 135 D HA -0.032 4.608 4.640 0.000 0.000 0.211 135 D C 1.837 178.176 176.300 0.066 0.000 0.964 135 D CA 0.180 54.235 54.000 0.092 0.000 0.877 135 D CB -0.082 40.775 40.800 0.095 0.000 0.924 135 D HN 0.286 nan 8.370 nan 0.000 0.515 136 L N -0.229 121.033 121.223 0.064 0.000 2.610 136 L HA 0.038 4.379 4.340 0.000 0.000 0.232 136 L C 0.670 177.564 176.870 0.040 0.000 1.149 136 L CA 0.088 54.952 54.840 0.040 0.000 0.872 136 L CB -0.183 41.894 42.059 0.029 0.000 0.992 136 L HN -0.159 nan 8.230 nan 0.000 0.447 137 S N -0.183 115.549 115.700 0.053 0.000 3.476 137 S HA -0.238 4.232 4.470 0.000 0.000 0.309 137 S C 0.793 175.420 174.600 0.046 0.000 1.222 137 S CA 1.030 59.259 58.200 0.048 0.000 0.922 137 S CB -1.503 61.718 63.200 0.035 0.000 1.023 137 S HN 0.673 nan 8.310 nan 0.000 0.591 138 N N 1.123 119.855 118.700 0.053 0.000 2.270 138 N HA 0.133 4.873 4.740 0.000 0.000 0.198 138 N C -0.614 174.932 175.510 0.059 0.000 1.117 138 N CA 0.118 53.198 53.050 0.051 0.000 0.845 138 N CB 0.366 38.883 38.487 0.050 0.000 0.980 138 N HN 0.399 nan 8.380 nan 0.000 0.486 139 D N -0.241 120.200 120.400 0.068 0.000 4.161 139 D HA -0.106 4.534 4.640 0.000 0.000 0.246 139 D C 1.003 177.344 176.300 0.068 0.000 1.064 139 D CA 0.541 54.583 54.000 0.070 0.000 1.187 139 D CB -0.972 39.861 40.800 0.055 0.000 0.871 139 D HN 0.401 nan 8.370 nan 0.000 0.413 140 G N 2.210 111.054 108.800 0.074 0.000 2.422 140 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 140 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 140 G C 1.413 176.317 174.900 0.006 0.000 1.140 140 G CA 1.112 46.238 45.100 0.043 0.000 0.775 140 G HN 0.469 nan 8.290 nan 0.000 0.545 141 M N 0.246 119.861 119.600 0.025 0.000 2.229 141 M HA 0.168 4.648 4.480 0.000 0.000 0.264 141 M C 2.299 178.607 176.300 0.014 0.000 1.063 141 M CA 1.007 56.317 55.300 0.016 0.000 1.114 141 M CB -0.394 32.244 32.600 0.064 0.000 1.387 141 M HN 0.233 nan 8.290 nan 0.000 0.420 142 R N -0.213 120.303 120.500 0.027 0.000 2.075 142 R HA -0.186 4.154 4.340 0.000 0.000 0.232 142 R C 2.159 178.470 176.300 0.018 0.000 1.126 142 R CA 2.056 58.170 56.100 0.024 0.000 0.963 142 R CB -0.336 29.983 30.300 0.031 0.000 0.858 142 R HN 0.603 nan 8.270 nan 0.000 0.435 143 M N -0.433 119.180 119.600 0.021 0.000 2.159 143 M HA -0.098 4.382 4.480 0.000 0.000 0.263 143 M C 2.000 178.293 176.300 -0.011 0.000 1.063 143 M CA 1.576 56.887 55.300 0.018 0.000 1.110 143 M CB -0.506 32.116 32.600 0.037 0.000 1.374 143 M HN 0.150 nan 8.290 nan 0.000 0.411 144 L N 1.236 122.440 121.223 -0.031 0.000 2.046 144 L HA 0.099 4.440 4.340 0.000 0.000 0.208 144 L C 2.476 179.313 176.870 -0.054 0.000 1.077 144 L CA 2.304 57.106 54.840 -0.064 0.000 0.747 144 L CB -1.152 40.859 42.059 -0.080 0.000 0.896 144 L HN 0.454 nan 8.230 nan 0.000 0.432 145 G N -1.315 107.470 108.800 -0.026 0.000 2.432 145 G HA2 -0.233 3.727 3.960 0.000 0.000 0.219 145 G HA3 -0.233 3.727 3.960 0.000 0.000 0.219 145 G C 1.418 176.317 174.900 -0.002 0.000 1.135 145 G CA 0.792 45.883 45.100 -0.014 0.000 0.767 145 G HN 0.540 nan 8.290 nan 0.000 0.550 146 E N -0.063 120.141 120.200 0.007 0.000 2.106 146 E HA -0.026 4.324 4.350 0.000 0.000 0.192 146 E C 2.464 179.088 176.600 0.040 0.000 0.984 146 E CA 0.435 56.853 56.400 0.031 0.000 0.806 146 E CB -0.092 29.632 29.700 0.040 0.000 0.750 146 E HN 0.479 nan 8.360 nan 0.000 0.458 147 I N 0.656 121.218 120.570 -0.013 0.000 2.202 147 I HA -0.242 3.928 4.170 0.000 0.000 0.242 147 I C 2.382 178.435 176.117 -0.106 0.000 1.091 147 I CA 0.718 61.969 61.300 -0.082 0.000 1.368 147 I CB -0.240 37.633 38.000 -0.212 0.000 1.058 147 I HN -0.015 nan 8.210 nan 0.000 0.410 148 V N 0.953 120.810 119.914 -0.095 0.000 2.282 148 V HA -0.326 3.794 4.120 0.000 0.000 0.249 148 V C 2.558 178.693 176.094 0.069 0.000 1.057 148 V CA 2.357 64.641 62.300 -0.027 0.000 1.032 148 V CB -0.657 31.149 31.823 -0.027 0.000 0.645 148 V HN 0.446 nan 8.190 nan 0.000 0.447 149 E N 0.342 120.576 120.200 0.055 0.000 2.058 149 E HA -0.215 4.135 4.350 0.000 0.000 0.194 149 E C 1.915 178.578 176.600 0.105 0.000 0.997 149 E CA 1.804 58.239 56.400 0.058 0.000 0.801 149 E CB -0.400 29.323 29.700 0.039 0.000 0.746 149 E HN 0.611 nan 8.360 nan 0.000 0.450 150 I N -0.359 120.330 120.570 0.199 0.000 2.179 150 I HA -0.264 3.906 4.170 0.000 0.000 0.242 150 I C 1.833 178.223 176.117 0.454 0.000 1.088 150 I CA 1.006 62.509 61.300 0.337 0.000 1.357 150 I CB -0.309 37.962 38.000 0.451 0.000 1.051 150 I HN 0.178 nan 8.210 nan 0.000 0.409 151 Y N 1.247 121.696 120.300 0.249 0.000 2.224 151 Y HA -0.218 4.332 4.550 0.000 0.000 0.289 151 Y C 2.454 178.399 175.900 0.074 0.000 1.146 151 Y CA 1.043 59.309 58.100 0.277 0.000 1.182 151 Y CB -0.908 37.706 38.460 0.257 0.000 0.983 151 Y HN 0.253 nan 8.280 nan 0.000 0.524 152 N N 0.099 118.909 118.700 0.185 0.000 2.188 152 N HA -0.148 4.592 4.740 0.000 0.000 0.184 152 N C 1.410 176.867 175.510 -0.088 0.000 1.018 152 N CA 1.149 54.223 53.050 0.039 0.000 0.858 152 N CB -0.526 37.975 38.487 0.024 0.000 0.989 152 N HN 0.304 nan 8.380 nan 0.000 0.426 153 N N -0.185 118.409 118.700 -0.176 0.000 2.166 153 N HA -0.116 4.624 4.740 0.000 0.000 0.186 153 N C 0.734 175.881 175.510 -0.605 0.000 1.019 153 N CA 1.041 53.819 53.050 -0.454 0.000 0.856 153 N CB -0.192 37.870 38.487 -0.707 0.000 0.993 153 N HN 0.424 nan 8.380 nan 0.000 0.426 154 Y N -1.247 118.855 120.300 -0.330 0.000 2.445 154 Y HA 0.355 4.906 4.550 0.000 0.000 0.247 154 Y C 1.405 176.984 175.900 -0.535 0.000 1.129 154 Y CA -0.195 57.566 58.100 -0.566 0.000 1.251 154 Y CB 0.099 37.875 38.460 -1.140 0.000 1.176 154 Y HN -0.025 nan 8.280 nan 0.000 0.522 155 G N 1.102 109.767 108.800 -0.226 0.000 2.356 155 G HA2 -0.335 3.625 3.960 0.000 0.000 0.296 155 G HA3 -0.335 3.625 3.960 0.000 0.000 0.296 155 G C -0.236 174.605 174.900 -0.098 0.000 1.022 155 G CA -0.194 44.838 45.100 -0.114 0.000 0.961 155 G HN 0.136 nan 8.290 nan 0.000 0.510 156 F N -0.073 119.816 119.950 -0.100 0.000 2.607 156 F HA 0.243 4.770 4.527 0.000 0.000 0.374 156 F C 1.692 177.403 175.800 -0.148 0.000 1.104 156 F CA 0.316 58.183 58.000 -0.222 0.000 1.296 156 F CB 0.511 39.157 39.000 -0.591 0.000 1.085 156 F HN 0.283 nan 8.300 nan 0.000 0.584 157 E N 0.235 120.489 120.200 0.090 0.000 2.268 157 E HA -0.072 4.278 4.350 0.000 0.000 0.195 157 E C 0.542 177.152 176.600 0.017 0.000 0.995 157 E CA 0.699 57.121 56.400 0.036 0.000 0.836 157 E CB -0.174 29.531 29.700 0.008 0.000 0.763 157 E HN 0.559 nan 8.360 nan 0.000 0.491 158 T N 2.159 116.715 114.554 0.002 0.000 2.891 158 T HA -0.039 4.311 4.350 0.000 0.000 0.296 158 T C 0.128 174.941 174.700 0.189 0.000 1.025 158 T CA 0.509 62.632 62.100 0.038 0.000 1.149 158 T CB 0.358 69.242 68.868 0.027 0.000 1.007 158 T HN 0.063 nan 8.240 nan 0.000 0.528 159 E N 1.804 122.072 120.200 0.112 0.000 2.204 159 E HA 0.386 4.736 4.350 0.000 0.000 0.276 159 E C -0.186 176.558 176.600 0.240 0.000 0.974 159 E CA -0.634 55.874 56.400 0.179 0.000 0.815 159 E CB 1.372 31.140 29.700 0.115 0.000 1.119 159 E HN 0.530 nan 8.360 nan 0.000 0.393 160 I N 4.113 124.771 120.570 0.145 0.000 2.325 160 I HA 0.210 4.380 4.170 0.000 0.000 0.291 160 I C 0.227 176.351 176.117 0.011 0.000 1.019 160 I CA -0.376 60.936 61.300 0.020 0.000 1.302 160 I CB 0.503 38.419 38.000 -0.139 0.000 1.401 160 I HN 0.425 nan 8.210 nan 0.000 0.485 161 I N 5.691 126.269 120.570 0.012 0.000 2.306 161 I HA 0.556 4.726 4.170 0.000 0.000 0.288 161 I C 0.447 176.498 176.117 -0.109 0.000 1.036 161 I CA -0.519 60.734 61.300 -0.079 0.000 1.221 161 I CB 1.049 38.995 38.000 -0.091 0.000 1.385 161 I HN 0.660 nan 8.210 nan 0.000 0.472 162 A N 6.242 128.978 122.820 -0.139 0.000 2.526 162 A HA 0.548 4.868 4.320 0.000 0.000 0.267 162 A C 0.463 177.927 177.584 -0.201 0.000 1.095 162 A CA 0.451 52.390 52.037 -0.164 0.000 0.775 162 A CB -0.503 18.403 19.000 -0.157 0.000 1.036 162 A HN 1.061 nan 8.150 nan 0.000 0.510 163 A N 2.275 124.943 122.820 -0.254 0.000 2.347 163 A HA 0.791 5.111 4.320 0.000 0.000 0.301 163 A C 0.911 178.204 177.584 -0.486 0.000 1.163 163 A CA 0.132 51.938 52.037 -0.384 0.000 0.860 163 A CB 0.610 19.308 19.000 -0.502 0.000 1.367 163 A HN 2.233 nan 8.150 nan 0.000 0.461 164 S N -0.914 114.424 115.700 -0.604 0.000 3.631 164 S HA -0.118 4.352 4.470 0.000 0.000 0.366 164 S C -0.015 174.413 174.600 -0.286 0.000 0.993 164 S CA 0.375 58.317 58.200 -0.430 0.000 1.167 164 S CB -1.680 61.297 63.200 -0.372 0.000 0.909 164 S HN 0.622 nan 8.310 nan 0.000 0.478 165 I N 2.392 122.820 120.570 -0.237 0.000 2.371 165 I HA 0.324 4.494 4.170 0.000 0.000 0.290 165 I C 1.521 177.629 176.117 -0.016 0.000 1.028 165 I CA 0.047 61.256 61.300 -0.151 0.000 1.345 165 I CB 1.130 39.057 38.000 -0.122 0.000 1.407 165 I HN 0.362 nan 8.210 nan 0.000 0.501 166 R N 4.499 125.066 120.500 0.111 0.000 2.316 166 R HA 0.172 4.512 4.340 0.000 0.000 0.201 166 R C -0.215 176.114 176.300 0.048 0.000 0.888 166 R CA 0.178 56.320 56.100 0.070 0.000 1.041 166 R CB 0.229 30.632 30.300 0.172 0.000 1.115 166 R HN 0.864 nan 8.270 nan 0.000 0.559 167 H N -4.375 114.712 119.070 0.027 0.000 2.967 167 H HA 0.331 4.887 4.556 0.000 0.000 0.318 167 H C -2.680 172.607 175.328 -0.068 0.000 1.375 167 H CA -1.603 54.403 56.048 -0.069 0.000 1.132 167 H CB 0.722 30.395 29.762 -0.148 0.000 1.848 167 H HN -0.361 nan 8.280 nan 0.000 0.524 168 P HA -0.165 nan 4.420 nan 0.000 0.216 168 P C 1.427 178.772 177.300 0.075 0.000 1.150 168 P CA 1.571 64.704 63.100 0.055 0.000 0.837 168 P CB 0.149 31.862 31.700 0.023 0.000 0.786 169 M N -2.102 117.607 119.600 0.182 0.000 2.229 169 M HA -0.134 4.346 4.480 0.000 0.000 0.264 169 M C 1.972 178.330 176.300 0.096 0.000 1.063 169 M CA 1.644 57.016 55.300 0.119 0.000 1.114 169 M CB -1.876 30.787 32.600 0.104 0.000 1.387 169 M HN 0.203 nan 8.290 nan 0.000 0.420 170 H N -0.731 118.313 119.070 -0.043 0.000 2.352 170 H HA -0.109 4.447 4.556 0.000 0.000 0.299 170 H C 2.156 177.420 175.328 -0.108 0.000 1.097 170 H CA 1.274 57.220 56.048 -0.169 0.000 1.311 170 H CB 0.232 29.769 29.762 -0.374 0.000 1.377 170 H HN 0.121 nan 8.280 nan 0.000 0.504 171 V N 0.054 119.989 119.914 0.035 0.000 2.307 171 V HA -0.209 3.911 4.120 0.000 0.000 0.245 171 V C 2.376 178.458 176.094 -0.020 0.000 1.045 171 V CA 1.364 63.655 62.300 -0.016 0.000 1.024 171 V CB -0.349 31.452 31.823 -0.036 0.000 0.651 171 V HN 0.249 nan 8.190 nan 0.000 0.449 172 V N -0.006 119.904 119.914 -0.006 0.000 2.358 172 V HA -0.222 3.898 4.120 0.000 0.000 0.246 172 V C 2.417 178.508 176.094 -0.006 0.000 1.047 172 V CA 1.936 64.227 62.300 -0.014 0.000 1.035 172 V CB -0.656 31.163 31.823 -0.008 0.000 0.658 172 V HN 0.601 nan 8.190 nan 0.000 0.452 173 E N 0.386 120.596 120.200 0.016 0.000 2.106 173 E HA -0.153 4.197 4.350 0.000 0.000 0.192 173 E C 2.335 178.935 176.600 0.000 0.000 0.984 173 E CA 1.187 57.599 56.400 0.019 0.000 0.806 173 E CB -0.304 29.426 29.700 0.050 0.000 0.750 173 E HN 0.596 nan 8.360 nan 0.000 0.458 174 A N 1.666 124.480 122.820 -0.010 0.000 1.902 174 A HA -0.126 4.194 4.320 0.000 0.000 0.217 174 A C 2.418 179.978 177.584 -0.039 0.000 1.181 174 A CA 1.697 53.713 52.037 -0.036 0.000 0.623 174 A CB -0.625 18.340 19.000 -0.058 0.000 0.818 174 A HN 0.291 nan 8.150 nan 0.000 0.443 175 A N -0.406 122.390 122.820 -0.040 0.000 1.902 175 A HA -0.033 4.287 4.320 0.000 0.000 0.217 175 A C 2.140 179.702 177.584 -0.036 0.000 1.181 175 A CA 1.477 53.487 52.037 -0.045 0.000 0.623 175 A CB -0.586 18.382 19.000 -0.053 0.000 0.818 175 A HN 0.469 nan 8.150 nan 0.000 0.443 176 L N -0.511 120.695 121.223 -0.027 0.000 2.201 176 L HA -0.158 4.183 4.340 0.000 0.000 0.212 176 L C 2.729 179.588 176.870 -0.018 0.000 1.105 176 L CA 1.553 56.380 54.840 -0.022 0.000 0.775 176 L CB -0.376 41.674 42.059 -0.015 0.000 0.913 176 L HN 0.705 nan 8.230 nan 0.000 0.440 177 M N -2.040 117.549 119.600 -0.018 0.000 2.556 177 M HA 0.345 4.825 4.480 0.000 0.000 0.245 177 M C 1.121 177.410 176.300 -0.017 0.000 1.128 177 M CA 0.950 56.240 55.300 -0.016 0.000 1.069 177 M CB 0.234 32.825 32.600 -0.015 0.000 1.469 177 M HN 0.068 nan 8.290 nan 0.000 0.494 178 G N 2.015 110.801 108.800 -0.023 0.000 2.204 178 G HA2 -0.186 3.774 3.960 0.000 0.000 0.244 178 G HA3 -0.186 3.774 3.960 0.000 0.000 0.244 178 G C -0.169 174.720 174.900 -0.019 0.000 1.062 178 G CA 0.147 45.236 45.100 -0.020 0.000 0.798 178 G HN 0.477 nan 8.290 nan 0.000 0.496 179 V N 0.066 119.959 119.914 -0.035 0.000 2.843 179 V HA 0.217 4.337 4.120 0.000 0.000 0.305 179 V C 1.610 177.680 176.094 -0.039 0.000 1.065 179 V CA 0.779 63.053 62.300 -0.044 0.000 1.116 179 V CB 0.757 32.537 31.823 -0.071 0.000 0.968 179 V HN 0.414 nan 8.190 nan 0.000 0.487 180 D N 4.199 124.585 120.400 -0.023 0.000 2.097 180 D HA 0.020 4.660 4.640 0.000 0.000 0.197 180 D C 0.267 176.526 176.300 -0.069 0.000 0.984 180 D CA 1.787 55.782 54.000 -0.008 0.000 0.826 180 D CB 0.271 41.098 40.800 0.045 0.000 0.973 180 D HN 0.469 nan 8.370 nan 0.000 0.460 181 I N -0.102 120.390 120.570 -0.130 0.000 2.722 181 I HA 0.180 4.350 4.170 0.000 0.000 0.295 181 I C -1.002 174.964 176.117 -0.251 0.000 1.161 181 I CA -0.769 60.360 61.300 -0.285 0.000 1.032 181 I CB 3.289 40.983 38.000 -0.510 0.000 1.244 181 I HN -0.391 nan 8.210 nan 0.000 0.421 182 V N 3.294 123.054 119.914 -0.255 0.000 2.444 182 V HA 0.453 4.573 4.120 0.000 0.000 0.294 182 V C -0.140 175.854 176.094 -0.167 0.000 1.022 182 V CA -0.526 61.664 62.300 -0.184 0.000 0.850 182 V CB 1.768 33.517 31.823 -0.123 0.000 0.992 182 V HN 0.770 nan 8.190 nan 0.000 0.426 183 T N 7.456 121.932 114.554 -0.130 0.000 2.795 183 T HA 0.773 5.123 4.350 0.000 0.000 0.282 183 T C -0.497 174.177 174.700 -0.042 0.000 0.980 183 T CA -0.446 61.635 62.100 -0.032 0.000 1.012 183 T CB 0.418 69.293 68.868 0.012 0.000 0.936 183 T HN 0.757 nan 8.240 nan 0.000 0.457 184 M N 4.003 123.611 119.600 0.013 0.000 2.575 184 M HA 0.696 5.176 4.480 0.000 0.000 0.284 184 M C -3.072 173.263 176.300 0.059 0.000 1.253 184 M CA -2.474 52.832 55.300 0.010 0.000 0.861 184 M CB 1.924 34.530 32.600 0.011 0.000 1.733 184 M HN 0.195 nan 8.290 nan 0.000 0.462 185 P HA 0.118 nan 4.420 nan 0.000 0.272 185 P C -0.011 177.388 177.300 0.166 0.000 1.223 185 P CA -0.240 62.924 63.100 0.107 0.000 0.784 185 P CB 0.317 32.065 31.700 0.079 0.000 0.923 186 F N 2.998 122.993 119.950 0.075 0.000 2.161 186 F HA -0.216 4.311 4.527 0.000 0.000 0.300 186 F C 2.125 177.999 175.800 0.123 0.000 1.089 186 F CA 2.085 60.156 58.000 0.118 0.000 1.282 186 F CB -0.988 38.076 39.000 0.108 0.000 1.010 186 F HN 0.350 nan 8.300 nan 0.000 0.485 187 A N -0.118 122.716 122.820 0.023 0.000 1.917 187 A HA -0.178 4.142 4.320 0.000 0.000 0.219 187 A C 2.323 179.860 177.584 -0.079 0.000 1.182 187 A CA 2.226 54.225 52.037 -0.063 0.000 0.633 187 A CB -1.424 17.597 19.000 0.034 0.000 0.819 187 A HN 0.290 nan 8.150 nan 0.000 0.448 188 V N -0.412 119.486 119.914 -0.026 0.000 2.358 188 V HA -0.197 3.923 4.120 0.000 0.000 0.246 188 V C 2.464 178.527 176.094 -0.052 0.000 1.047 188 V CA 1.772 64.059 62.300 -0.021 0.000 1.035 188 V CB -0.787 31.038 31.823 0.003 0.000 0.658 188 V HN 0.612 nan 8.190 nan 0.000 0.452 189 L N 0.420 121.611 121.223 -0.054 0.000 2.046 189 L HA -0.165 4.175 4.340 0.000 0.000 0.208 189 L C 2.370 179.199 176.870 -0.068 0.000 1.077 189 L CA 1.954 56.763 54.840 -0.052 0.000 0.747 189 L CB -0.768 41.337 42.059 0.076 0.000 0.896 189 L HN 0.352 nan 8.230 nan 0.000 0.432 190 E N -0.252 119.843 120.200 -0.175 0.000 2.097 190 E HA -0.284 4.066 4.350 0.000 0.000 0.196 190 E C 2.142 178.751 176.600 0.015 0.000 1.000 190 E CA 1.678 58.013 56.400 -0.109 0.000 0.804 190 E CB -0.135 29.403 29.700 -0.270 0.000 0.740 190 E HN 0.559 nan 8.360 nan 0.000 0.454 191 K N 0.512 120.888 120.400 -0.039 0.000 2.097 191 K HA -0.109 4.212 4.320 0.000 0.000 0.206 191 K C 2.209 178.792 176.600 -0.028 0.000 1.049 191 K CA 0.827 57.099 56.287 -0.025 0.000 0.933 191 K CB -0.134 32.347 32.500 -0.032 0.000 0.717 191 K HN 0.139 nan 8.250 nan 0.000 0.442 192 L N -0.164 121.009 121.223 -0.084 0.000 2.187 192 L HA -0.174 4.166 4.340 0.000 0.000 0.213 192 L C 2.031 178.762 176.870 -0.232 0.000 1.100 192 L CA 1.153 55.887 54.840 -0.176 0.000 0.765 192 L CB -0.509 41.387 42.059 -0.272 0.000 0.904 192 L HN 0.105 nan 8.230 nan 0.000 0.437 193 F N 0.304 120.141 119.950 -0.187 0.000 2.293 193 F HA -0.076 4.451 4.527 0.000 0.000 0.300 193 F C 1.364 177.097 175.800 -0.112 0.000 1.086 193 F CA 0.887 58.771 58.000 -0.194 0.000 1.375 193 F CB -0.125 38.713 39.000 -0.271 0.000 1.045 193 F HN -0.069 nan 8.300 nan 0.000 0.516 194 K N -0.243 120.213 120.400 0.094 0.000 2.143 194 K HA 0.301 4.621 4.320 0.000 0.000 0.272 194 K C -0.631 176.015 176.600 0.075 0.000 1.001 194 K CA -0.369 55.955 56.287 0.061 0.000 0.915 194 K CB 0.977 33.486 32.500 0.014 0.000 1.047 194 K HN -0.042 nan 8.250 nan 0.000 0.458 195 H N 3.006 122.059 119.070 -0.027 0.000 3.086 195 H HA 0.113 4.669 4.556 0.000 0.000 0.353 195 H C -2.304 173.003 175.328 -0.035 0.000 1.134 195 H CA -1.718 54.309 56.048 -0.035 0.000 1.248 195 H CB 2.253 31.989 29.762 -0.043 0.000 1.878 195 H HN 0.388 nan 8.280 nan 0.000 0.527 196 P HA -0.107 nan 4.420 nan 0.000 0.220 196 P C 1.474 178.823 177.300 0.083 0.000 1.148 196 P CA 0.811 63.885 63.100 -0.043 0.000 0.803 196 P CB 0.461 32.087 31.700 -0.122 0.000 0.782 197 M N -0.823 118.951 119.600 0.291 0.000 2.319 197 M HA -0.030 4.450 4.480 0.000 0.000 0.265 197 M C 1.910 178.239 176.300 0.049 0.000 1.068 197 M CA 1.386 56.788 55.300 0.169 0.000 1.118 197 M CB -1.873 30.825 32.600 0.162 0.000 1.395 197 M HN -0.050 nan 8.290 nan 0.000 0.435 198 T N 0.914 115.505 114.554 0.063 0.000 2.708 198 T HA -0.137 4.213 4.350 0.000 0.000 0.266 198 T C 1.323 175.985 174.700 -0.063 0.000 1.037 198 T CA 1.536 63.613 62.100 -0.039 0.000 1.146 198 T CB -0.218 68.648 68.868 -0.003 0.000 0.865 198 T HN 0.293 nan 8.240 nan 0.000 0.435 199 D N 1.015 121.406 120.400 -0.015 0.000 2.144 199 D HA 0.012 4.652 4.640 0.000 0.000 0.200 199 D C 2.117 178.402 176.300 -0.025 0.000 0.978 199 D CA 0.654 54.639 54.000 -0.024 0.000 0.833 199 D CB -0.368 40.425 40.800 -0.010 0.000 0.961 199 D HN 0.309 nan 8.370 nan 0.000 0.470 200 L N 0.520 121.736 121.223 -0.011 0.000 2.056 200 L HA -0.025 4.315 4.340 0.000 0.000 0.207 200 L C 2.593 179.458 176.870 -0.008 0.000 1.078 200 L CA 1.352 56.195 54.840 0.004 0.000 0.749 200 L CB -0.647 41.425 42.059 0.022 0.000 0.901 200 L HN 0.074 nan 8.230 nan 0.000 0.433 201 G N 0.223 108.978 108.800 -0.075 0.000 2.440 201 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 201 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 201 G C 1.596 176.304 174.900 -0.321 0.000 1.154 201 G CA 0.794 45.773 45.100 -0.202 0.000 0.767 201 G HN 0.292 nan 8.290 nan 0.000 0.552 202 I N 0.452 120.868 120.570 -0.257 0.000 2.252 202 I HA -0.128 4.042 4.170 0.000 0.000 0.245 202 I C 2.756 178.885 176.117 0.020 0.000 1.102 202 I CA 1.143 62.355 61.300 -0.147 0.000 1.385 202 I CB -0.210 37.728 38.000 -0.103 0.000 1.064 202 I HN 0.254 nan 8.210 nan 0.000 0.414 203 E N 0.381 120.598 120.200 0.029 0.000 2.077 203 E HA -0.286 4.064 4.350 0.000 0.000 0.193 203 E C 2.196 178.869 176.600 0.122 0.000 0.989 203 E CA 1.198 57.639 56.400 0.069 0.000 0.800 203 E CB -0.122 29.608 29.700 0.050 0.000 0.746 203 E HN 0.285 nan 8.360 nan 0.000 0.452 204 R N 0.515 121.107 120.500 0.154 0.000 2.075 204 R HA -0.115 4.225 4.340 0.000 0.000 0.232 204 R C 1.800 178.294 176.300 0.323 0.000 1.126 204 R CA 1.312 57.543 56.100 0.219 0.000 0.963 204 R CB -0.460 29.986 30.300 0.243 0.000 0.858 204 R HN 0.056 nan 8.270 nan 0.000 0.435 205 F N 0.226 120.206 119.950 0.050 0.000 2.365 205 F HA 0.041 4.568 4.527 0.000 0.000 0.300 205 F C 1.934 177.823 175.800 0.147 0.000 1.090 205 F CA 0.920 58.956 58.000 0.061 0.000 1.408 205 F CB -0.357 38.688 39.000 0.074 0.000 1.060 205 F HN 0.051 nan 8.300 nan 0.000 0.534 206 M N -0.871 118.929 119.600 0.333 0.000 2.349 206 M HA -0.101 4.379 4.480 0.000 0.000 0.266 206 M C 1.946 178.380 176.300 0.223 0.000 1.076 206 M CA 1.076 56.541 55.300 0.276 0.000 1.126 206 M CB -0.274 32.435 32.600 0.181 0.000 1.392 206 M HN 0.070 nan 8.290 nan 0.000 0.440 207 E N 0.665 120.970 120.200 0.175 0.000 2.031 207 E HA -0.196 4.154 4.350 0.000 0.000 0.193 207 E C 1.524 178.199 176.600 0.125 0.000 0.994 207 E CA 1.296 57.773 56.400 0.129 0.000 0.800 207 E CB -0.103 29.656 29.700 0.098 0.000 0.752 207 E HN 0.451 nan 8.360 nan 0.000 0.447 208 D N 0.066 120.520 120.400 0.089 0.000 2.123 208 D HA -0.190 4.450 4.640 0.000 0.000 0.196 208 D C 1.609 177.951 176.300 0.070 0.000 0.992 208 D CA 0.968 54.972 54.000 0.007 0.000 0.833 208 D CB -0.489 40.217 40.800 -0.156 0.000 0.954 208 D HN 0.318 nan 8.370 nan 0.000 0.455 209 W N 1.094 122.433 121.300 0.066 0.000 2.388 209 W HA -0.160 4.500 4.660 0.000 0.000 0.294 209 W C 2.809 179.414 176.519 0.144 0.000 1.212 209 W CA 0.715 58.114 57.345 0.089 0.000 1.271 209 W CB 0.149 29.638 29.460 0.048 0.000 1.126 209 W HN -0.171 nan 8.180 nan 0.000 0.535 210 K N 0.263 120.869 120.400 0.342 0.000 2.062 210 K HA -0.118 4.202 4.320 0.000 0.000 0.205 210 K C 2.217 178.922 176.600 0.175 0.000 1.051 210 K CA 1.806 58.227 56.287 0.223 0.000 0.941 210 K CB -0.969 31.621 32.500 0.151 0.000 0.719 210 K HN 0.327 nan 8.250 nan 0.000 0.440 211 K N 0.005 120.495 120.400 0.151 0.000 2.025 211 K HA -0.126 4.194 4.320 0.000 0.000 0.207 211 K C 1.935 178.593 176.600 0.096 0.000 1.049 211 K CA 1.883 58.227 56.287 0.095 0.000 0.933 211 K CB -1.243 31.295 32.500 0.063 0.000 0.714 211 K HN 0.575 nan 8.250 nan 0.000 0.438 212 Y N 1.250 121.567 120.300 0.028 0.000 2.128 212 Y HA -0.160 4.390 4.550 0.000 0.000 0.284 212 Y C 2.599 178.544 175.900 0.074 0.000 1.154 212 Y CA 2.787 60.891 58.100 0.007 0.000 1.149 212 Y CB -0.621 37.791 38.460 -0.081 0.000 0.976 212 Y HN 0.157 nan 8.280 nan 0.000 0.505 213 L N 0.504 121.847 121.223 0.202 0.000 2.201 213 L HA -0.056 4.284 4.340 0.000 0.000 0.212 213 L C 2.312 179.157 176.870 -0.042 0.000 1.105 213 L CA 2.284 57.190 54.840 0.109 0.000 0.775 213 L CB -2.097 40.157 42.059 0.325 0.000 0.913 213 L HN 0.585 nan 8.230 nan 0.000 0.440 214 E N -0.364 119.825 120.200 -0.019 0.000 2.418 214 E HA -0.044 4.306 4.350 0.000 0.000 0.197 214 E C 0.812 177.370 176.600 -0.069 0.000 1.026 214 E CA 0.522 56.907 56.400 -0.026 0.000 0.862 214 E CB -1.201 28.501 29.700 0.004 0.000 0.799 214 E HN 0.952 nan 8.360 nan 0.000 0.518 215 N N 0.000 118.617 118.700 -0.138 0.000 1.763 215 N HA 0.000 4.740 4.740 0.000 0.000 0.220 215 N CA 0.000 52.965 53.050 -0.142 0.000 0.885 215 N CB 0.000 38.397 38.487 -0.149 0.000 1.341 215 N HN 0.000 nan 8.380 nan 0.000 0.667